USER MOD reduce.3.24.130724 H: found=0, std=0, add=877, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 864 hydrogens (32 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 18 HIS HE2 : A 18 HIS NE2 : A 500 HECFE :(H bumps) USER MOD NoAdj-H: A 500 HEC HAC : A 500 HEC CAC : A 17 CYS SG :(H bumps) USER MOD NoAdj-H: A 500 HEC HAB : A 500 HEC CAB : A 14 CYS SG :(H bumps) USER MOD Set 1.1: A 48 TYR OH : rot 30:sc= -0.0171 USER MOD Set 1.2: A 500 HEC O2A : rot 130:sc= -0.843 USER MOD Set 2.1: A 78 THR OG1 : rot 145:sc= 0.244 USER MOD Set 2.2: A 500 HEC O2D : rot 178:sc= 0.664 USER MOD Set 3.1: A 67 TYR OH : rot -178:sc= -1.04 USER MOD Set 3.2: A 80 MET CE :methyl 169:sc= -1.14 (180deg=-0.615) USER MOD Set 4.1: A 19 THR OG1 : rot -170:sc= 0.216 USER MOD Set 4.2: A 31 ASN : amide:sc= -5.65! C(o=-5.4!,f=-5.1!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= -0.0949 (180deg=-0.545) USER MOD Single : A 12 MET CE :methyl -134:sc= -0.495 (180deg=-1.89!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -153:sc= 0.189 USER MOD Single : A 16 GLN : amide:sc= -0.0153 X(o=-0.015,f=-0.021) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -12.5! C(o=-12!,f=-13!) USER MOD Single : A 27 LYS NZ :NH3+ 163:sc=-0.00553 (180deg=-0.125) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 HIS :FLIP no HD1:sc= -6.78! C(o=-7.7!,f=-6.8!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0346 USER MOD Single : A 42 GLN :FLIP amide:sc= -1.61 F(o=-5.2!,f=-1.6) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.203 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.3 USER MOD Single : A 52 ASN : amide:sc= -4.95 K(o=-5,f=-9.1!) USER MOD Single : A 53 LYS NZ :NH3+ -173:sc= -0.709 (180deg=-0.817) USER MOD Single : A 54 ASN : amide:sc= -0.0412 K(o=-0.041,f=-0.68) USER MOD Single : A 55 LYS NZ :NH3+ -153:sc= -3.89! (180deg=-4.74!) USER MOD Single : A 63 THR OG1 : rot -120:sc= -1.14! USER MOD Single : A 65 MET CE :methyl 179:sc= -0.73 (180deg=-0.759) USER MOD Single : A 70 ASN : amide:sc= -6.92! C(o=-6.9!,f=-17!) USER MOD Single : A 72 LYS NZ :NH3+ -139:sc= 0.102 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 TYR OH : rot 165:sc=-0.00673 USER MOD Single : A 79 LYS NZ :NH3+ -163:sc= 0.0455 (180deg=0.0162) USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 161:sc=-0.00866 (180deg=-0.191) USER MOD Single : A 97 TYR OH : rot 130:sc= -3.18! USER MOD Single : A 99 LYS NZ :NH3+ 143:sc= 0.0123 (180deg=-1.01) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 102 THR OG1 : rot 5:sc= 1.48! USER MOD Single : A 103 ASN : amide:sc= -0.437 X(o=-0.44,f=-0.0063) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.467 0.829 -0.039 1.00 73.12 N ATOM 2 CA GLY A 1 1.621 0.822 -1.484 1.00 23.12 C ATOM 3 C GLY A 1 1.830 -0.600 -2.007 1.00 15.10 C ATOM 4 O GLY A 1 2.947 -0.979 -2.357 1.00 23.01 O ATOM 0 H1 GLY A 1 1.327 1.805 0.290 1.00 73.12 H new ATOM 0 H2 GLY A 1 0.643 0.253 0.225 1.00 73.12 H new ATOM 0 H3 GLY A 1 2.321 0.434 0.403 1.00 73.12 H new ATOM 0 HA2 GLY A 1 0.737 1.258 -1.949 1.00 23.12 H new ATOM 0 HA3 GLY A 1 2.470 1.445 -1.766 1.00 23.12 H new ATOM 8 N ASP A 2 0.738 -1.349 -2.042 1.00 31.34 N ATOM 9 CA ASP A 2 0.787 -2.722 -2.516 1.00 62.51 C ATOM 10 C ASP A 2 1.460 -2.759 -3.890 1.00 14.32 C ATOM 11 O ASP A 2 1.061 -2.034 -4.800 1.00 25.10 O ATOM 12 CB ASP A 2 -0.620 -3.304 -2.664 1.00 74.02 C ATOM 13 CG ASP A 2 -1.282 -3.735 -1.354 1.00 73.22 C ATOM 14 OD1 ASP A 2 -2.115 -3.008 -0.790 1.00 54.32 O ATOM 15 OD2 ASP A 2 -0.907 -4.884 -0.904 1.00 63.02 O1- ATOM 0 H ASP A 2 -0.186 -1.031 -1.750 1.00 31.34 H new ATOM 0 HA ASP A 2 1.346 -3.310 -1.788 1.00 62.51 H new ATOM 0 HB2 ASP A 2 -1.255 -2.562 -3.148 1.00 74.02 H new ATOM 0 HB3 ASP A 2 -0.572 -4.165 -3.330 1.00 74.02 H new ATOM 21 N VAL A 3 2.469 -3.611 -3.996 1.00 32.11 N ATOM 22 CA VAL A 3 3.201 -3.752 -5.243 1.00 21.23 C ATOM 23 C VAL A 3 2.658 -4.956 -6.016 1.00 32.03 C ATOM 24 O VAL A 3 2.768 -5.013 -7.240 1.00 72.34 O ATOM 25 CB VAL A 3 4.702 -3.850 -4.961 1.00 43.02 C ATOM 26 CG1 VAL A 3 4.981 -4.826 -3.817 1.00 11.15 C ATOM 27 CG2 VAL A 3 5.472 -4.248 -6.222 1.00 25.11 C ATOM 0 H VAL A 3 2.797 -4.211 -3.239 1.00 32.11 H new ATOM 0 HA VAL A 3 3.058 -2.872 -5.870 1.00 21.23 H new ATOM 0 HB VAL A 3 5.051 -2.864 -4.653 1.00 43.02 H new ATOM 0 HG11 VAL A 3 6.055 -4.878 -3.636 1.00 11.15 H new ATOM 0 HG12 VAL A 3 4.477 -4.482 -2.914 1.00 11.15 H new ATOM 0 HG13 VAL A 3 4.610 -5.815 -4.084 1.00 11.15 H new ATOM 0 HG21 VAL A 3 6.536 -4.311 -5.994 1.00 25.11 H new ATOM 0 HG22 VAL A 3 5.119 -5.217 -6.573 1.00 25.11 H new ATOM 0 HG23 VAL A 3 5.311 -3.500 -6.998 1.00 25.11 H new ATOM 37 N GLU A 4 2.083 -5.887 -5.269 1.00 73.22 N ATOM 38 CA GLU A 4 1.523 -7.086 -5.868 1.00 63.21 C ATOM 39 C GLU A 4 0.168 -6.776 -6.509 1.00 2.11 C ATOM 40 O GLU A 4 -0.107 -7.210 -7.627 1.00 24.52 O ATOM 41 CB GLU A 4 1.396 -8.207 -4.835 1.00 11.11 C ATOM 42 CG GLU A 4 0.965 -9.518 -5.498 1.00 4.20 C ATOM 43 CD GLU A 4 2.149 -10.199 -6.186 1.00 44.00 C ATOM 44 OE1 GLU A 4 2.019 -10.667 -7.327 1.00 12.45 O ATOM 45 OE2 GLU A 4 3.237 -10.232 -5.492 1.00 23.24 O1- ATOM 0 H GLU A 4 1.993 -5.835 -4.254 1.00 73.22 H new ATOM 0 HA GLU A 4 2.202 -7.430 -6.648 1.00 63.21 H new ATOM 0 HB2 GLU A 4 2.350 -8.349 -4.328 1.00 11.11 H new ATOM 0 HB3 GLU A 4 0.669 -7.924 -4.074 1.00 11.11 H new ATOM 0 HG2 GLU A 4 0.541 -10.187 -4.749 1.00 4.20 H new ATOM 0 HG3 GLU A 4 0.180 -9.320 -6.228 1.00 4.20 H new ATOM 53 N LYS A 5 -0.642 -6.027 -5.774 1.00 75.34 N ATOM 54 CA LYS A 5 -1.959 -5.653 -6.257 1.00 44.05 C ATOM 55 C LYS A 5 -1.815 -4.627 -7.382 1.00 71.23 C ATOM 56 O LYS A 5 -2.351 -4.815 -8.472 1.00 12.12 O ATOM 57 CB LYS A 5 -2.839 -5.178 -5.100 1.00 52.33 C ATOM 58 CG LYS A 5 -3.371 -6.363 -4.291 1.00 25.44 C ATOM 59 CD LYS A 5 -2.238 -7.065 -3.539 1.00 53.34 C ATOM 60 CE LYS A 5 -2.780 -7.861 -2.350 1.00 54.44 C ATOM 61 NZ LYS A 5 -3.491 -9.071 -2.818 1.00 55.34 N1+ ATOM 0 H LYS A 5 -0.410 -5.669 -4.847 1.00 75.34 H new ATOM 0 HA LYS A 5 -2.468 -6.519 -6.680 1.00 44.05 H new ATOM 0 HB2 LYS A 5 -2.265 -4.518 -4.450 1.00 52.33 H new ATOM 0 HB3 LYS A 5 -3.674 -4.595 -5.489 1.00 52.33 H new ATOM 0 HG2 LYS A 5 -4.123 -6.016 -3.582 1.00 25.44 H new ATOM 0 HG3 LYS A 5 -3.864 -7.071 -4.957 1.00 25.44 H new ATOM 0 HD2 LYS A 5 -1.706 -7.733 -4.216 1.00 53.34 H new ATOM 0 HD3 LYS A 5 -1.517 -6.326 -3.189 1.00 53.34 H new ATOM 0 HE2 LYS A 5 -1.960 -8.146 -1.691 1.00 54.44 H new ATOM 0 HE3 LYS A 5 -3.457 -7.238 -1.765 1.00 54.44 H new ATOM 0 HZ1 LYS A 5 -3.853 -9.600 -1.999 1.00 55.34 H new ATOM 0 HZ2 LYS A 5 -4.286 -8.792 -3.428 1.00 55.34 H new ATOM 0 HZ3 LYS A 5 -2.835 -9.673 -3.356 1.00 55.34 H new ATOM 74 N GLY A 6 -1.086 -3.562 -7.077 1.00 50.24 N ATOM 75 CA GLY A 6 -0.863 -2.505 -8.049 1.00 73.13 C ATOM 76 C GLY A 6 -0.268 -3.065 -9.342 1.00 54.42 C ATOM 77 O GLY A 6 -0.311 -2.413 -10.383 1.00 0.33 O ATOM 0 H GLY A 6 -0.643 -3.409 -6.171 1.00 50.24 H new ATOM 0 HA2 GLY A 6 -1.805 -2.001 -8.266 1.00 73.13 H new ATOM 0 HA3 GLY A 6 -0.191 -1.756 -7.630 1.00 73.13 H new ATOM 81 N LYS A 7 0.276 -4.269 -9.233 1.00 72.11 N ATOM 82 CA LYS A 7 0.880 -4.925 -10.380 1.00 33.13 C ATOM 83 C LYS A 7 -0.216 -5.581 -11.222 1.00 72.23 C ATOM 84 O LYS A 7 -0.407 -5.227 -12.385 1.00 11.22 O ATOM 85 CB LYS A 7 1.974 -5.895 -9.929 1.00 21.32 C ATOM 86 CG LYS A 7 2.497 -6.719 -11.108 1.00 61.52 C ATOM 87 CD LYS A 7 3.890 -7.276 -10.811 1.00 32.11 C ATOM 88 CE LYS A 7 4.603 -7.685 -12.102 1.00 14.32 C ATOM 89 NZ LYS A 7 6.068 -7.540 -11.953 1.00 44.20 N1+ ATOM 0 H LYS A 7 0.311 -4.807 -8.367 1.00 72.11 H new ATOM 0 HA LYS A 7 1.378 -4.195 -11.018 1.00 33.13 H new ATOM 0 HB2 LYS A 7 2.795 -5.338 -9.477 1.00 21.32 H new ATOM 0 HB3 LYS A 7 1.580 -6.561 -9.161 1.00 21.32 H new ATOM 0 HG2 LYS A 7 1.810 -7.539 -11.316 1.00 61.52 H new ATOM 0 HG3 LYS A 7 2.533 -6.098 -12.003 1.00 61.52 H new ATOM 0 HD2 LYS A 7 4.482 -6.526 -10.287 1.00 32.11 H new ATOM 0 HD3 LYS A 7 3.808 -8.137 -10.148 1.00 32.11 H new ATOM 0 HE2 LYS A 7 4.357 -8.718 -12.349 1.00 14.32 H new ATOM 0 HE3 LYS A 7 4.253 -7.068 -12.929 1.00 14.32 H new ATOM 0 HZ1 LYS A 7 6.536 -7.822 -12.838 1.00 44.20 H new ATOM 0 HZ2 LYS A 7 6.299 -6.549 -11.739 1.00 44.20 H new ATOM 0 HZ3 LYS A 7 6.400 -8.148 -11.177 1.00 44.20 H new ATOM 102 N LYS A 8 -0.907 -6.526 -10.603 1.00 14.31 N ATOM 103 CA LYS A 8 -1.979 -7.236 -11.281 1.00 71.23 C ATOM 104 C LYS A 8 -2.838 -6.234 -12.056 1.00 33.24 C ATOM 105 O LYS A 8 -3.353 -6.552 -13.126 1.00 33.30 O ATOM 106 CB LYS A 8 -2.772 -8.085 -10.286 1.00 4.10 C ATOM 107 CG LYS A 8 -2.144 -9.472 -10.125 1.00 33.13 C ATOM 108 CD LYS A 8 -2.615 -10.419 -11.229 1.00 22.11 C ATOM 109 CE LYS A 8 -3.996 -10.995 -10.905 1.00 14.34 C ATOM 110 NZ LYS A 8 -3.917 -11.901 -9.737 1.00 11.43 N1+ ATOM 0 H LYS A 8 -0.746 -6.817 -9.639 1.00 14.31 H new ATOM 0 HA LYS A 8 -1.571 -7.937 -12.009 1.00 71.23 H new ATOM 0 HB2 LYS A 8 -2.805 -7.583 -9.319 1.00 4.10 H new ATOM 0 HB3 LYS A 8 -3.802 -8.186 -10.628 1.00 4.10 H new ATOM 0 HG2 LYS A 8 -1.058 -9.388 -10.152 1.00 33.13 H new ATOM 0 HG3 LYS A 8 -2.408 -9.884 -9.151 1.00 33.13 H new ATOM 0 HD2 LYS A 8 -2.653 -9.886 -12.179 1.00 22.11 H new ATOM 0 HD3 LYS A 8 -1.897 -11.231 -11.348 1.00 22.11 H new ATOM 0 HE2 LYS A 8 -4.695 -10.185 -10.698 1.00 14.34 H new ATOM 0 HE3 LYS A 8 -4.382 -11.537 -11.768 1.00 14.34 H new ATOM 0 HZ1 LYS A 8 -4.707 -12.577 -9.768 1.00 11.43 H new ATOM 0 HZ2 LYS A 8 -3.016 -12.420 -9.761 1.00 11.43 H new ATOM 0 HZ3 LYS A 8 -3.972 -11.343 -8.861 1.00 11.43 H new ATOM 123 N ILE A 9 -2.963 -5.045 -11.485 1.00 15.44 N ATOM 124 CA ILE A 9 -3.750 -3.995 -12.109 1.00 60.11 C ATOM 125 C ILE A 9 -3.065 -3.552 -13.404 1.00 15.22 C ATOM 126 O ILE A 9 -3.559 -3.826 -14.497 1.00 74.43 O ATOM 127 CB ILE A 9 -3.997 -2.853 -11.123 1.00 1.54 C ATOM 128 CG1 ILE A 9 -4.569 -3.380 -9.805 1.00 64.24 C ATOM 129 CG2 ILE A 9 -4.888 -1.775 -11.743 1.00 30.43 C ATOM 130 CD1 ILE A 9 -4.176 -2.477 -8.635 1.00 25.42 C ATOM 0 H ILE A 9 -2.533 -4.786 -10.597 1.00 15.44 H new ATOM 0 HA ILE A 9 -4.737 -4.369 -12.381 1.00 60.11 H new ATOM 0 HB ILE A 9 -3.039 -2.387 -10.895 1.00 1.54 H new ATOM 0 HG12 ILE A 9 -5.655 -3.439 -9.874 1.00 64.24 H new ATOM 0 HG13 ILE A 9 -4.205 -4.392 -9.626 1.00 64.24 H new ATOM 0 HG21 ILE A 9 -5.048 -0.975 -11.020 1.00 30.43 H new ATOM 0 HG22 ILE A 9 -4.404 -1.370 -12.632 1.00 30.43 H new ATOM 0 HG23 ILE A 9 -5.848 -2.211 -12.019 1.00 30.43 H new ATOM 0 HD11 ILE A 9 -4.596 -2.875 -7.711 1.00 25.42 H new ATOM 0 HD12 ILE A 9 -3.090 -2.439 -8.553 1.00 25.42 H new ATOM 0 HD13 ILE A 9 -4.562 -1.472 -8.805 1.00 25.42 H new ATOM 142 N PHE A 10 -1.938 -2.875 -13.238 1.00 13.32 N ATOM 143 CA PHE A 10 -1.181 -2.390 -14.380 1.00 72.43 C ATOM 144 C PHE A 10 -0.970 -3.503 -15.409 1.00 75.11 C ATOM 145 O PHE A 10 -0.744 -3.230 -16.587 1.00 2.34 O ATOM 146 CB PHE A 10 0.181 -1.935 -13.853 1.00 70.22 C ATOM 147 CG PHE A 10 0.766 -0.733 -14.598 1.00 44.23 C ATOM 148 CD1 PHE A 10 1.529 -0.927 -15.707 1.00 11.20 C ATOM 149 CD2 PHE A 10 0.523 0.528 -14.151 1.00 42.21 C ATOM 150 CE1 PHE A 10 2.071 0.188 -16.398 1.00 43.23 C ATOM 151 CE2 PHE A 10 1.066 1.643 -14.842 1.00 53.34 C ATOM 152 CZ PHE A 10 1.829 1.449 -15.951 1.00 42.41 C ATOM 0 H PHE A 10 -1.531 -2.651 -12.330 1.00 13.32 H new ATOM 0 HA PHE A 10 -1.721 -1.578 -14.867 1.00 72.43 H new ATOM 0 HB2 PHE A 10 0.085 -1.683 -12.797 1.00 70.22 H new ATOM 0 HB3 PHE A 10 0.882 -2.767 -13.920 1.00 70.22 H new ATOM 0 HD1 PHE A 10 1.722 -1.929 -16.062 1.00 11.20 H new ATOM 0 HD2 PHE A 10 -0.083 0.681 -13.270 1.00 42.21 H new ATOM 0 HE1 PHE A 10 2.676 0.035 -17.279 1.00 43.23 H new ATOM 0 HE2 PHE A 10 0.873 2.645 -14.487 1.00 53.34 H new ATOM 0 HZ PHE A 10 2.243 2.297 -16.477 1.00 42.41 H new ATOM 162 N ILE A 11 -1.051 -4.735 -14.927 1.00 62.12 N ATOM 163 CA ILE A 11 -0.871 -5.890 -15.790 1.00 45.21 C ATOM 164 C ILE A 11 -2.016 -5.946 -16.803 1.00 24.11 C ATOM 165 O ILE A 11 -1.796 -6.236 -17.978 1.00 4.32 O ATOM 166 CB ILE A 11 -0.724 -7.164 -14.956 1.00 64.23 C ATOM 167 CG1 ILE A 11 0.693 -7.289 -14.391 1.00 24.22 C ATOM 168 CG2 ILE A 11 -1.129 -8.399 -15.765 1.00 33.21 C ATOM 169 CD1 ILE A 11 0.898 -8.650 -13.723 1.00 43.25 C ATOM 0 H ILE A 11 -1.239 -4.958 -13.950 1.00 62.12 H new ATOM 0 HA ILE A 11 0.055 -5.801 -16.359 1.00 45.21 H new ATOM 0 HB ILE A 11 -1.405 -7.097 -14.107 1.00 64.23 H new ATOM 0 HG12 ILE A 11 1.421 -7.160 -15.192 1.00 24.22 H new ATOM 0 HG13 ILE A 11 0.871 -6.494 -13.667 1.00 24.22 H new ATOM 0 HG21 ILE A 11 -1.015 -9.291 -15.149 1.00 33.21 H new ATOM 0 HG22 ILE A 11 -2.169 -8.304 -16.078 1.00 33.21 H new ATOM 0 HG23 ILE A 11 -0.492 -8.482 -16.645 1.00 33.21 H new ATOM 0 HD11 ILE A 11 1.913 -8.713 -13.330 1.00 43.25 H new ATOM 0 HD12 ILE A 11 0.185 -8.766 -12.907 1.00 43.25 H new ATOM 0 HD13 ILE A 11 0.743 -9.442 -14.456 1.00 43.25 H new ATOM 181 N MET A 12 -3.214 -5.667 -16.311 1.00 20.04 N ATOM 182 CA MET A 12 -4.394 -5.683 -17.159 1.00 73.11 C ATOM 183 C MET A 12 -5.196 -4.388 -17.006 1.00 2.53 C ATOM 184 O MET A 12 -6.424 -4.403 -17.077 1.00 61.15 O ATOM 185 CB MET A 12 -5.275 -6.876 -16.786 1.00 10.44 C ATOM 186 CG MET A 12 -4.804 -8.147 -17.496 1.00 20.33 C ATOM 187 SD MET A 12 -5.607 -9.576 -16.787 1.00 23.32 S ATOM 188 CE MET A 12 -5.006 -9.467 -15.110 1.00 74.43 C ATOM 0 H MET A 12 -3.393 -5.428 -15.336 1.00 20.04 H new ATOM 0 HA MET A 12 -4.072 -5.769 -18.197 1.00 73.11 H new ATOM 0 HB2 MET A 12 -5.251 -7.027 -15.707 1.00 10.44 H new ATOM 0 HB3 MET A 12 -6.310 -6.667 -17.055 1.00 10.44 H new ATOM 0 HG2 MET A 12 -5.030 -8.084 -18.561 1.00 20.33 H new ATOM 0 HG3 MET A 12 -3.722 -8.245 -17.405 1.00 20.33 H new ATOM 0 HE1 MET A 12 -4.669 -10.450 -14.780 1.00 74.43 H new ATOM 0 HE2 MET A 12 -4.174 -8.764 -15.067 1.00 74.43 H new ATOM 0 HE3 MET A 12 -5.808 -9.120 -14.458 1.00 74.43 H new ATOM 198 N LYS A 13 -4.470 -3.300 -16.798 1.00 3.23 N ATOM 199 CA LYS A 13 -5.098 -2.000 -16.634 1.00 42.12 C ATOM 200 C LYS A 13 -4.526 -1.027 -17.668 1.00 34.24 C ATOM 201 O LYS A 13 -5.183 -0.712 -18.659 1.00 23.10 O ATOM 202 CB LYS A 13 -4.958 -1.515 -15.190 1.00 13.54 C ATOM 203 CG LYS A 13 -5.857 -0.305 -14.928 1.00 61.54 C ATOM 204 CD LYS A 13 -7.252 -0.744 -14.481 1.00 54.44 C ATOM 205 CE LYS A 13 -8.119 -1.119 -15.686 1.00 54.34 C ATOM 206 NZ LYS A 13 -9.548 -0.862 -15.396 1.00 20.13 N1+ ATOM 0 H LYS A 13 -3.452 -3.292 -16.739 1.00 3.23 H new ATOM 0 HA LYS A 13 -6.170 -2.069 -16.820 1.00 42.12 H new ATOM 0 HB2 LYS A 13 -5.219 -2.322 -14.505 1.00 13.54 H new ATOM 0 HB3 LYS A 13 -3.919 -1.251 -14.990 1.00 13.54 H new ATOM 0 HG2 LYS A 13 -5.408 0.327 -14.162 1.00 61.54 H new ATOM 0 HG3 LYS A 13 -5.934 0.298 -15.833 1.00 61.54 H new ATOM 0 HD2 LYS A 13 -7.171 -1.597 -13.807 1.00 54.44 H new ATOM 0 HD3 LYS A 13 -7.729 0.061 -13.921 1.00 54.44 H new ATOM 0 HE2 LYS A 13 -7.809 -0.543 -16.558 1.00 54.34 H new ATOM 0 HE3 LYS A 13 -7.975 -2.171 -15.932 1.00 54.34 H new ATOM 0 HZ1 LYS A 13 -10.122 -1.122 -16.223 1.00 20.13 H new ATOM 0 HZ2 LYS A 13 -9.844 -1.431 -14.577 1.00 20.13 H new ATOM 0 HZ3 LYS A 13 -9.683 0.147 -15.184 1.00 20.13 H new ATOM 219 N CYS A 14 -3.308 -0.580 -17.401 1.00 0.42 N ATOM 220 CA CYS A 14 -2.639 0.349 -18.295 1.00 73.31 C ATOM 221 C CYS A 14 -1.797 -0.457 -19.284 1.00 61.22 C ATOM 222 O CYS A 14 -1.533 -0.001 -20.397 1.00 3.21 O ATOM 223 CB CYS A 14 -1.797 1.368 -17.525 1.00 23.12 C ATOM 224 SG CYS A 14 -2.531 1.936 -15.947 1.00 24.50 S ATOM 0 H CYS A 14 -2.767 -0.844 -16.578 1.00 0.42 H new ATOM 0 HA CYS A 14 -3.382 0.930 -18.842 1.00 73.31 H new ATOM 0 HB2 CYS A 14 -0.821 0.929 -17.318 1.00 23.12 H new ATOM 0 HB3 CYS A 14 -1.628 2.235 -18.164 1.00 23.12 H new ATOM 229 N SER A 15 -1.397 -1.641 -18.845 1.00 53.01 N ATOM 230 CA SER A 15 -0.589 -2.515 -19.678 1.00 44.23 C ATOM 231 C SER A 15 -1.148 -2.545 -21.101 1.00 0.15 C ATOM 232 O SER A 15 -0.393 -2.646 -22.067 1.00 13.43 O ATOM 233 CB SER A 15 -0.535 -3.931 -19.100 1.00 10.33 C ATOM 234 OG SER A 15 -0.376 -4.917 -20.117 1.00 53.25 O ATOM 0 H SER A 15 -1.618 -2.016 -17.922 1.00 53.01 H new ATOM 0 HA SER A 15 0.427 -2.121 -19.701 1.00 44.23 H new ATOM 0 HB2 SER A 15 0.292 -4.003 -18.393 1.00 10.33 H new ATOM 0 HB3 SER A 15 -1.450 -4.130 -18.542 1.00 10.33 H new ATOM 0 HG SER A 15 -0.767 -5.764 -19.816 1.00 53.25 H new ATOM 240 N GLN A 16 -2.467 -2.454 -21.188 1.00 52.31 N ATOM 241 CA GLN A 16 -3.136 -2.468 -22.477 1.00 24.53 C ATOM 242 C GLN A 16 -2.333 -1.663 -23.500 1.00 24.04 C ATOM 243 O GLN A 16 -2.123 -2.116 -24.626 1.00 52.22 O ATOM 244 CB GLN A 16 -4.565 -1.935 -22.360 1.00 34.30 C ATOM 245 CG GLN A 16 -5.295 -2.021 -23.702 1.00 64.14 C ATOM 246 CD GLN A 16 -6.802 -2.181 -23.497 1.00 25.22 C ATOM 247 OE1 GLN A 16 -7.280 -3.160 -22.946 1.00 33.12 O ATOM 248 NE2 GLN A 16 -7.523 -1.169 -23.971 1.00 5.30 N ATOM 0 H GLN A 16 -3.091 -2.370 -20.385 1.00 52.31 H new ATOM 0 HA GLN A 16 -3.196 -3.500 -22.822 1.00 24.53 H new ATOM 0 HB2 GLN A 16 -5.110 -2.507 -21.609 1.00 34.30 H new ATOM 0 HB3 GLN A 16 -4.544 -0.900 -22.019 1.00 34.30 H new ATOM 0 HG2 GLN A 16 -5.097 -1.122 -24.286 1.00 64.14 H new ATOM 0 HG3 GLN A 16 -4.911 -2.865 -24.276 1.00 64.14 H new ATOM 0 HE21 GLN A 16 -7.060 -0.380 -24.421 1.00 5.30 H new ATOM 0 HE22 GLN A 16 -8.539 -1.182 -23.884 1.00 5.30 H new ATOM 257 N CYS A 17 -1.905 -0.484 -23.075 1.00 3.32 N ATOM 258 CA CYS A 17 -1.129 0.388 -23.941 1.00 24.21 C ATOM 259 C CYS A 17 0.235 0.621 -23.290 1.00 61.52 C ATOM 260 O CYS A 17 1.271 0.358 -23.899 1.00 14.11 O ATOM 261 CB CYS A 17 -1.860 1.703 -24.220 1.00 30.04 C ATOM 262 SG CYS A 17 -3.686 1.596 -24.149 1.00 4.14 S ATOM 0 H CYS A 17 -2.081 -0.111 -22.142 1.00 3.32 H new ATOM 0 HA CYS A 17 -0.991 -0.088 -24.912 1.00 24.21 H new ATOM 0 HB2 CYS A 17 -1.525 2.449 -23.499 1.00 30.04 H new ATOM 0 HB3 CYS A 17 -1.569 2.062 -25.207 1.00 30.04 H new ATOM 267 N HIS A 18 0.193 1.112 -22.060 1.00 62.50 N ATOM 268 CA HIS A 18 1.414 1.383 -21.319 1.00 4.04 C ATOM 269 C HIS A 18 2.195 0.083 -21.125 1.00 22.22 C ATOM 270 O HIS A 18 1.672 -1.003 -21.370 1.00 62.34 O ATOM 271 CB HIS A 18 1.102 2.091 -19.999 1.00 40.31 C ATOM 272 CG HIS A 18 0.799 3.562 -20.148 1.00 54.33 C ATOM 273 ND1 HIS A 18 1.729 4.475 -20.616 1.00 50.21 N ATOM 274 CD2 HIS A 18 -0.337 4.269 -19.886 1.00 25.02 C ATOM 275 CE1 HIS A 18 1.166 5.674 -20.631 1.00 64.43 C ATOM 276 NE2 HIS A 18 -0.114 5.545 -20.176 1.00 53.31 N ATOM 0 H HIS A 18 -0.668 1.329 -21.558 1.00 62.50 H new ATOM 0 HA HIS A 18 2.046 2.064 -21.888 1.00 4.04 H new ATOM 0 HB2 HIS A 18 0.250 1.601 -19.528 1.00 40.31 H new ATOM 0 HB3 HIS A 18 1.950 1.972 -19.325 1.00 40.31 H new ATOM 0 HD1 HIS A 18 2.685 4.261 -20.901 1.00 50.21 H new ATOM 0 HD2 HIS A 18 -1.262 3.860 -19.507 1.00 25.02 H new ATOM 0 HE1 HIS A 18 1.637 6.593 -20.948 1.00 64.43 H new ATOM 284 N THR A 19 3.436 0.235 -20.687 1.00 13.43 N ATOM 285 CA THR A 19 4.296 -0.913 -20.456 1.00 60.21 C ATOM 286 C THR A 19 5.443 -0.541 -19.515 1.00 32.10 C ATOM 287 O THR A 19 6.281 0.294 -19.852 1.00 32.41 O ATOM 288 CB THR A 19 4.768 -1.429 -21.816 1.00 74.25 C ATOM 289 OG1 THR A 19 4.997 -0.246 -22.577 1.00 32.15 O ATOM 290 CG2 THR A 19 3.662 -2.158 -22.584 1.00 61.22 C ATOM 0 H THR A 19 3.867 1.137 -20.486 1.00 13.43 H new ATOM 0 HA THR A 19 3.757 -1.717 -19.956 1.00 60.21 H new ATOM 0 HB THR A 19 5.614 -2.101 -21.674 1.00 74.25 H new ATOM 0 HG1 THR A 19 5.152 -0.485 -23.515 1.00 32.15 H new ATOM 0 HG21 THR A 19 4.051 -2.503 -23.542 1.00 61.22 H new ATOM 0 HG22 THR A 19 3.318 -3.013 -22.002 1.00 61.22 H new ATOM 0 HG23 THR A 19 2.828 -1.477 -22.755 1.00 61.22 H new ATOM 298 N VAL A 20 5.443 -1.178 -18.354 1.00 73.30 N ATOM 299 CA VAL A 20 6.474 -0.925 -17.361 1.00 62.41 C ATOM 300 C VAL A 20 7.673 -1.834 -17.634 1.00 42.31 C ATOM 301 O VAL A 20 8.199 -2.466 -16.719 1.00 23.32 O ATOM 302 CB VAL A 20 5.900 -1.098 -15.954 1.00 73.02 C ATOM 303 CG1 VAL A 20 4.916 0.025 -15.620 1.00 11.15 C ATOM 304 CG2 VAL A 20 5.239 -2.470 -15.797 1.00 54.03 C ATOM 0 H VAL A 20 4.746 -1.869 -18.078 1.00 73.30 H new ATOM 0 HA VAL A 20 6.825 0.105 -17.429 1.00 62.41 H new ATOM 0 HB VAL A 20 6.727 -1.040 -15.246 1.00 73.02 H new ATOM 0 HG11 VAL A 20 4.523 -0.123 -14.614 1.00 11.15 H new ATOM 0 HG12 VAL A 20 5.429 0.985 -15.672 1.00 11.15 H new ATOM 0 HG13 VAL A 20 4.094 0.013 -16.336 1.00 11.15 H new ATOM 0 HG21 VAL A 20 4.839 -2.568 -14.788 1.00 54.03 H new ATOM 0 HG22 VAL A 20 4.429 -2.568 -16.520 1.00 54.03 H new ATOM 0 HG23 VAL A 20 5.978 -3.252 -15.972 1.00 54.03 H new ATOM 314 N GLU A 21 8.072 -1.871 -18.897 1.00 2.20 N ATOM 315 CA GLU A 21 9.200 -2.694 -19.302 1.00 22.52 C ATOM 316 C GLU A 21 9.977 -2.011 -20.428 1.00 34.35 C ATOM 317 O GLU A 21 9.475 -1.880 -21.543 1.00 52.54 O ATOM 318 CB GLU A 21 8.738 -4.090 -19.722 1.00 61.35 C ATOM 319 CG GLU A 21 7.597 -4.007 -20.738 1.00 1.24 C ATOM 320 CD GLU A 21 6.680 -5.227 -20.635 1.00 73.45 C ATOM 321 OE1 GLU A 21 5.486 -5.083 -20.331 1.00 31.11 O ATOM 322 OE2 GLU A 21 7.248 -6.359 -20.884 1.00 44.15 O1- ATOM 0 H GLU A 21 7.635 -1.345 -19.653 1.00 2.20 H new ATOM 0 HA GLU A 21 9.865 -2.811 -18.447 1.00 22.52 H new ATOM 0 HB2 GLU A 21 9.575 -4.639 -20.153 1.00 61.35 H new ATOM 0 HB3 GLU A 21 8.409 -4.647 -18.845 1.00 61.35 H new ATOM 0 HG2 GLU A 21 7.019 -3.098 -20.568 1.00 1.24 H new ATOM 0 HG3 GLU A 21 8.007 -3.940 -21.746 1.00 1.24 H new ATOM 330 N LYS A 22 11.191 -1.592 -20.099 1.00 34.22 N ATOM 331 CA LYS A 22 12.042 -0.926 -21.069 1.00 44.40 C ATOM 332 C LYS A 22 11.897 -1.615 -22.427 1.00 4.32 C ATOM 333 O LYS A 22 12.041 -2.833 -22.527 1.00 2.32 O ATOM 334 CB LYS A 22 13.485 -0.863 -20.562 1.00 74.13 C ATOM 335 CG LYS A 22 14.431 -0.372 -21.660 1.00 50.22 C ATOM 336 CD LYS A 22 15.003 -1.546 -22.456 1.00 63.22 C ATOM 337 CE LYS A 22 15.686 -2.555 -21.530 1.00 63.42 C ATOM 338 NZ LYS A 22 16.706 -3.331 -22.271 1.00 43.00 N1+ ATOM 0 H LYS A 22 11.605 -1.701 -19.173 1.00 34.22 H new ATOM 0 HA LYS A 22 11.730 0.110 -21.202 1.00 44.40 H new ATOM 0 HB2 LYS A 22 13.543 -0.196 -19.702 1.00 74.13 H new ATOM 0 HB3 LYS A 22 13.798 -1.850 -20.222 1.00 74.13 H new ATOM 0 HG2 LYS A 22 13.897 0.301 -22.331 1.00 50.22 H new ATOM 0 HG3 LYS A 22 15.244 0.201 -21.215 1.00 50.22 H new ATOM 0 HD2 LYS A 22 14.204 -2.038 -23.010 1.00 63.22 H new ATOM 0 HD3 LYS A 22 15.720 -1.178 -23.190 1.00 63.22 H new ATOM 0 HE2 LYS A 22 16.153 -2.033 -20.695 1.00 63.42 H new ATOM 0 HE3 LYS A 22 14.943 -3.231 -21.107 1.00 63.42 H new ATOM 0 HZ1 LYS A 22 17.160 -4.011 -21.628 1.00 43.00 H new ATOM 0 HZ2 LYS A 22 16.251 -3.844 -23.053 1.00 43.00 H new ATOM 0 HZ3 LYS A 22 17.425 -2.684 -22.653 1.00 43.00 H new ATOM 351 N GLY A 23 11.615 -0.807 -23.438 1.00 52.14 N ATOM 352 CA GLY A 23 11.448 -1.324 -24.786 1.00 30.32 C ATOM 353 C GLY A 23 9.966 -1.425 -25.156 1.00 2.14 C ATOM 354 O GLY A 23 9.604 -2.131 -26.095 1.00 23.14 O ATOM 0 H GLY A 23 11.498 0.203 -23.351 1.00 52.14 H new ATOM 0 HA2 GLY A 23 11.960 -0.673 -25.495 1.00 30.32 H new ATOM 0 HA3 GLY A 23 11.913 -2.307 -24.862 1.00 30.32 H new ATOM 358 N GLY A 24 9.150 -0.710 -24.396 1.00 32.53 N ATOM 359 CA GLY A 24 7.716 -0.710 -24.632 1.00 33.34 C ATOM 360 C GLY A 24 7.397 -0.316 -26.076 1.00 72.53 C ATOM 361 O GLY A 24 8.280 -0.313 -26.931 1.00 13.20 O ATOM 0 H GLY A 24 9.454 -0.127 -23.616 1.00 32.53 H new ATOM 0 HA2 GLY A 24 7.310 -1.700 -24.423 1.00 33.34 H new ATOM 0 HA3 GLY A 24 7.231 -0.015 -23.946 1.00 33.34 H new ATOM 365 N LYS A 25 6.132 0.007 -26.301 1.00 11.42 N ATOM 366 CA LYS A 25 5.687 0.402 -27.626 1.00 2.02 C ATOM 367 C LYS A 25 4.849 1.678 -27.519 1.00 31.52 C ATOM 368 O LYS A 25 4.464 2.082 -26.422 1.00 72.44 O ATOM 369 CB LYS A 25 4.958 -0.754 -28.313 1.00 24.30 C ATOM 370 CG LYS A 25 5.526 -2.104 -27.865 1.00 22.43 C ATOM 371 CD LYS A 25 4.713 -3.261 -28.448 1.00 53.42 C ATOM 372 CE LYS A 25 3.597 -3.685 -27.491 1.00 11.53 C ATOM 373 NZ LYS A 25 4.105 -4.665 -26.505 1.00 63.31 N1+ ATOM 0 H LYS A 25 5.402 0.003 -25.589 1.00 11.42 H new ATOM 0 HA LYS A 25 6.542 0.633 -28.261 1.00 2.02 H new ATOM 0 HB2 LYS A 25 3.894 -0.708 -28.080 1.00 24.30 H new ATOM 0 HB3 LYS A 25 5.052 -0.657 -29.395 1.00 24.30 H new ATOM 0 HG2 LYS A 25 6.565 -2.189 -28.182 1.00 22.43 H new ATOM 0 HG3 LYS A 25 5.519 -2.162 -26.777 1.00 22.43 H new ATOM 0 HD2 LYS A 25 4.283 -2.962 -29.404 1.00 53.42 H new ATOM 0 HD3 LYS A 25 5.370 -4.109 -28.645 1.00 53.42 H new ATOM 0 HE2 LYS A 25 3.202 -2.811 -26.973 1.00 11.53 H new ATOM 0 HE3 LYS A 25 2.772 -4.121 -28.055 1.00 11.53 H new ATOM 0 HZ1 LYS A 25 3.335 -4.942 -25.863 1.00 63.31 H new ATOM 0 HZ2 LYS A 25 4.461 -5.506 -27.003 1.00 63.31 H new ATOM 0 HZ3 LYS A 25 4.877 -4.236 -25.955 1.00 63.31 H new ATOM 386 N HIS A 26 4.592 2.278 -28.672 1.00 25.51 N ATOM 387 CA HIS A 26 3.809 3.501 -28.721 1.00 74.44 C ATOM 388 C HIS A 26 2.467 3.222 -29.402 1.00 45.22 C ATOM 389 O HIS A 26 1.895 4.107 -30.038 1.00 2.22 O ATOM 390 CB HIS A 26 4.595 4.625 -29.397 1.00 11.11 C ATOM 391 CG HIS A 26 5.639 5.263 -28.511 1.00 12.42 C ATOM 392 ND1 HIS A 26 5.759 4.971 -27.164 1.00 62.23 N ATOM 393 CD2 HIS A 26 6.610 6.178 -28.794 1.00 45.21 C ATOM 394 CE1 HIS A 26 6.758 5.685 -26.668 1.00 75.04 C ATOM 395 NE2 HIS A 26 7.284 6.434 -27.680 1.00 43.14 N ATOM 0 H HIS A 26 4.912 1.940 -29.580 1.00 25.51 H new ATOM 0 HA HIS A 26 3.600 3.844 -27.708 1.00 74.44 H new ATOM 0 HB2 HIS A 26 5.082 4.229 -30.288 1.00 11.11 H new ATOM 0 HB3 HIS A 26 3.897 5.393 -29.730 1.00 11.11 H new ATOM 0 HD2 HIS A 26 6.798 6.620 -29.761 1.00 45.21 H new ATOM 0 HE1 HIS A 26 7.097 5.676 -25.643 1.00 75.04 H new ATOM 0 HE2 HIS A 26 8.066 7.083 -27.594 1.00 43.14 H new ATOM 403 N LYS A 27 2.006 1.991 -29.247 1.00 44.03 N ATOM 404 CA LYS A 27 0.742 1.586 -29.840 1.00 53.42 C ATOM 405 C LYS A 27 -0.315 2.654 -29.558 1.00 34.44 C ATOM 406 O LYS A 27 -0.618 3.477 -30.422 1.00 33.44 O ATOM 407 CB LYS A 27 0.348 0.188 -29.357 1.00 74.10 C ATOM 408 CG LYS A 27 -0.801 -0.378 -30.194 1.00 42.43 C ATOM 409 CD LYS A 27 -0.507 -1.814 -30.630 1.00 54.03 C ATOM 410 CE LYS A 27 -0.965 -2.814 -29.567 1.00 14.52 C ATOM 411 NZ LYS A 27 -2.439 -2.949 -29.582 1.00 5.14 N1+ ATOM 0 H LYS A 27 2.484 1.260 -28.720 1.00 44.03 H new ATOM 0 HA LYS A 27 0.837 1.510 -30.923 1.00 53.42 H new ATOM 0 HB2 LYS A 27 1.209 -0.478 -29.418 1.00 74.10 H new ATOM 0 HB3 LYS A 27 0.052 0.232 -28.309 1.00 74.10 H new ATOM 0 HG2 LYS A 27 -1.724 -0.352 -29.615 1.00 42.43 H new ATOM 0 HG3 LYS A 27 -0.958 0.248 -31.073 1.00 42.43 H new ATOM 0 HD2 LYS A 27 -1.013 -2.023 -31.573 1.00 54.03 H new ATOM 0 HD3 LYS A 27 0.562 -1.932 -30.809 1.00 54.03 H new ATOM 0 HE2 LYS A 27 -0.503 -3.784 -29.749 1.00 14.52 H new ATOM 0 HE3 LYS A 27 -0.634 -2.484 -28.582 1.00 14.52 H new ATOM 0 HZ1 LYS A 27 -2.713 -3.816 -29.077 1.00 5.14 H new ATOM 0 HZ2 LYS A 27 -2.868 -2.125 -29.114 1.00 5.14 H new ATOM 0 HZ3 LYS A 27 -2.773 -3.001 -30.566 1.00 5.14 H new ATOM 424 N THR A 28 -0.849 2.609 -28.347 1.00 74.51 N ATOM 425 CA THR A 28 -1.867 3.564 -27.940 1.00 2.42 C ATOM 426 C THR A 28 -1.337 4.463 -26.822 1.00 41.14 C ATOM 427 O THR A 28 -1.756 5.613 -26.694 1.00 32.05 O ATOM 428 CB THR A 28 -3.120 2.780 -27.548 1.00 52.12 C ATOM 429 OG1 THR A 28 -3.266 1.815 -28.586 1.00 43.31 O ATOM 430 CG2 THR A 28 -4.393 3.624 -27.644 1.00 32.01 C ATOM 0 H THR A 28 -0.596 1.926 -27.633 1.00 74.51 H new ATOM 0 HA THR A 28 -2.130 4.236 -28.757 1.00 2.42 H new ATOM 0 HB THR A 28 -3.008 2.404 -26.531 1.00 52.12 H new ATOM 0 HG1 THR A 28 -4.055 1.262 -28.410 1.00 43.31 H new ATOM 0 HG21 THR A 28 -5.253 3.020 -27.355 1.00 32.01 H new ATOM 0 HG22 THR A 28 -4.312 4.482 -26.977 1.00 32.01 H new ATOM 0 HG23 THR A 28 -4.522 3.972 -28.669 1.00 32.01 H new ATOM 438 N GLY A 29 -0.423 3.907 -26.041 1.00 64.54 N ATOM 439 CA GLY A 29 0.168 4.644 -24.937 1.00 55.30 C ATOM 440 C GLY A 29 1.696 4.592 -25.000 1.00 1.42 C ATOM 441 O GLY A 29 2.268 3.635 -25.519 1.00 41.14 O ATOM 0 H GLY A 29 -0.077 2.954 -26.151 1.00 64.54 H new ATOM 0 HA2 GLY A 29 -0.166 5.681 -24.967 1.00 55.30 H new ATOM 0 HA3 GLY A 29 -0.175 4.226 -23.991 1.00 55.30 H new ATOM 445 N PRO A 30 2.329 5.662 -24.449 1.00 74.54 N ATOM 446 CA PRO A 30 3.780 5.749 -24.436 1.00 74.11 C ATOM 447 C PRO A 30 4.376 4.809 -23.386 1.00 24.32 C ATOM 448 O PRO A 30 3.873 4.724 -22.267 1.00 24.23 O ATOM 449 CB PRO A 30 4.085 7.213 -24.166 1.00 41.30 C ATOM 450 CG PRO A 30 2.813 7.802 -23.577 1.00 54.01 C ATOM 451 CD PRO A 30 1.685 6.813 -23.824 1.00 12.13 C ATOM 0 HA PRO A 30 4.229 5.431 -25.377 1.00 74.11 H new ATOM 0 HB2 PRO A 30 4.920 7.317 -23.474 1.00 41.30 H new ATOM 0 HB3 PRO A 30 4.366 7.729 -25.084 1.00 41.30 H new ATOM 0 HG2 PRO A 30 2.935 7.983 -22.509 1.00 54.01 H new ATOM 0 HG3 PRO A 30 2.587 8.763 -24.040 1.00 54.01 H new ATOM 0 HD2 PRO A 30 1.193 6.533 -22.892 1.00 12.13 H new ATOM 0 HD3 PRO A 30 0.920 7.239 -24.473 1.00 12.13 H new ATOM 459 N ASN A 31 5.441 4.129 -23.783 1.00 21.33 N ATOM 460 CA ASN A 31 6.111 3.199 -22.890 1.00 33.24 C ATOM 461 C ASN A 31 6.418 3.903 -21.566 1.00 11.33 C ATOM 462 O ASN A 31 6.431 5.130 -21.500 1.00 70.42 O ATOM 463 CB ASN A 31 7.435 2.719 -23.488 1.00 44.34 C ATOM 464 CG ASN A 31 8.325 2.089 -22.414 1.00 45.33 C ATOM 465 OD1 ASN A 31 9.409 2.561 -22.114 1.00 35.40 O ATOM 466 ND2 ASN A 31 7.808 0.998 -21.855 1.00 71.13 N ATOM 0 H ASN A 31 5.857 4.203 -24.711 1.00 21.33 H new ATOM 0 HA ASN A 31 5.453 2.344 -22.737 1.00 33.24 H new ATOM 0 HB2 ASN A 31 7.240 1.992 -24.276 1.00 44.34 H new ATOM 0 HB3 ASN A 31 7.955 3.558 -23.950 1.00 44.34 H new ATOM 0 HD21 ASN A 31 8.325 0.503 -21.128 1.00 71.13 H new ATOM 0 HD22 ASN A 31 6.894 0.656 -22.153 1.00 71.13 H new ATOM 473 N LEU A 32 6.657 3.093 -20.544 1.00 25.52 N ATOM 474 CA LEU A 32 6.963 3.622 -19.226 1.00 3.12 C ATOM 475 C LEU A 32 8.187 2.898 -18.662 1.00 43.31 C ATOM 476 O LEU A 32 8.055 1.864 -18.009 1.00 21.41 O ATOM 477 CB LEU A 32 5.732 3.546 -18.320 1.00 53.22 C ATOM 478 CG LEU A 32 4.535 4.402 -18.742 1.00 2.33 C ATOM 479 CD1 LEU A 32 3.350 4.190 -17.798 1.00 33.31 C ATOM 480 CD2 LEU A 32 4.927 5.878 -18.847 1.00 64.04 C ATOM 0 H LEU A 32 6.645 2.075 -20.603 1.00 25.52 H new ATOM 0 HA LEU A 32 7.219 4.680 -19.290 1.00 3.12 H new ATOM 0 HB2 LEU A 32 5.409 2.506 -18.266 1.00 53.22 H new ATOM 0 HB3 LEU A 32 6.028 3.841 -17.313 1.00 53.22 H new ATOM 0 HG LEU A 32 4.218 4.081 -19.734 1.00 2.33 H new ATOM 0 HD11 LEU A 32 2.513 4.810 -18.120 1.00 33.31 H new ATOM 0 HD12 LEU A 32 3.053 3.141 -17.816 1.00 33.31 H new ATOM 0 HD13 LEU A 32 3.638 4.468 -16.784 1.00 33.31 H new ATOM 0 HD21 LEU A 32 4.059 6.464 -19.148 1.00 64.04 H new ATOM 0 HD22 LEU A 32 5.284 6.229 -17.879 1.00 64.04 H new ATOM 0 HD23 LEU A 32 5.717 5.993 -19.589 1.00 64.04 H new ATOM 492 N HIS A 33 9.350 3.471 -18.934 1.00 23.30 N ATOM 493 CA HIS A 33 10.597 2.893 -18.462 1.00 74.15 C ATOM 494 C HIS A 33 11.477 3.991 -17.861 1.00 20.01 C ATOM 495 O HIS A 33 12.408 4.471 -18.507 1.00 41.10 O ATOM 496 CB HIS A 33 11.297 2.121 -19.582 1.00 31.34 C ATOM 497 CG HIS A 33 12.800 2.069 -19.446 1.00 51.32 C ATOM 498 ND1 HIS A 33 13.587 1.763 -18.376 1.00 11.24 N flip ATOM 499 CD2 HIS A 33 13.657 2.353 -20.495 1.00 72.42 C flip ATOM 500 CE1 HIS A 33 14.859 1.855 -18.750 1.00 33.45 C flip ATOM 501 NE2 HIS A 33 14.904 2.221 -20.064 1.00 33.01 N flip ATOM 0 H HIS A 33 9.455 4.329 -19.475 1.00 23.30 H new ATOM 0 HA HIS A 33 10.390 2.169 -17.674 1.00 74.15 H new ATOM 0 HB2 HIS A 33 10.909 1.103 -19.605 1.00 31.34 H new ATOM 0 HB3 HIS A 33 11.045 2.580 -20.538 1.00 31.34 H new ATOM 0 HD2 HIS A 33 13.360 2.634 -21.495 1.00 72.42 H new ATOM 0 HE1 HIS A 33 15.715 1.671 -18.118 1.00 33.45 H new ATOM 0 HE2 HIS A 33 15.748 2.367 -20.617 1.00 33.01 H new ATOM 509 N GLY A 34 11.149 4.359 -16.630 1.00 13.14 N ATOM 510 CA GLY A 34 11.898 5.391 -15.934 1.00 20.04 C ATOM 511 C GLY A 34 11.296 6.774 -16.193 1.00 32.42 C ATOM 512 O GLY A 34 11.988 7.680 -16.656 1.00 44.34 O ATOM 0 H GLY A 34 10.375 3.961 -16.098 1.00 13.14 H new ATOM 0 HA2 GLY A 34 11.899 5.185 -14.864 1.00 20.04 H new ATOM 0 HA3 GLY A 34 12.937 5.375 -16.262 1.00 20.04 H new ATOM 516 N LEU A 35 10.013 6.893 -15.885 1.00 32.24 N ATOM 517 CA LEU A 35 9.309 8.150 -16.079 1.00 31.25 C ATOM 518 C LEU A 35 9.611 9.084 -14.905 1.00 52.04 C ATOM 519 O LEU A 35 10.297 10.091 -15.071 1.00 22.11 O ATOM 520 CB LEU A 35 7.816 7.899 -16.298 1.00 41.23 C ATOM 521 CG LEU A 35 6.931 9.146 -16.371 1.00 31.03 C ATOM 522 CD1 LEU A 35 7.115 9.870 -17.705 1.00 5.42 C ATOM 523 CD2 LEU A 35 5.466 8.793 -16.106 1.00 1.05 C ATOM 0 H LEU A 35 9.442 6.139 -15.502 1.00 32.24 H new ATOM 0 HA LEU A 35 9.660 8.649 -16.982 1.00 31.25 H new ATOM 0 HB2 LEU A 35 7.694 7.336 -17.223 1.00 41.23 H new ATOM 0 HB3 LEU A 35 7.452 7.266 -15.489 1.00 41.23 H new ATOM 0 HG LEU A 35 7.243 9.835 -15.586 1.00 31.03 H new ATOM 0 HD11 LEU A 35 6.475 10.752 -17.731 1.00 5.42 H new ATOM 0 HD12 LEU A 35 8.156 10.173 -17.814 1.00 5.42 H new ATOM 0 HD13 LEU A 35 6.845 9.201 -18.522 1.00 5.42 H new ATOM 0 HD21 LEU A 35 4.858 9.696 -16.164 1.00 1.05 H new ATOM 0 HD22 LEU A 35 5.124 8.077 -16.853 1.00 1.05 H new ATOM 0 HD23 LEU A 35 5.371 8.355 -15.113 1.00 1.05 H new ATOM 535 N PHE A 36 9.083 8.716 -13.747 1.00 20.52 N ATOM 536 CA PHE A 36 9.287 9.509 -12.547 1.00 73.41 C ATOM 537 C PHE A 36 10.705 10.085 -12.504 1.00 62.01 C ATOM 538 O PHE A 36 11.640 9.405 -12.086 1.00 45.32 O ATOM 539 CB PHE A 36 9.093 8.573 -11.354 1.00 3.55 C ATOM 540 CG PHE A 36 7.708 7.926 -11.290 1.00 31.21 C ATOM 541 CD1 PHE A 36 7.479 6.747 -11.928 1.00 21.25 C ATOM 542 CD2 PHE A 36 6.707 8.529 -10.595 1.00 55.31 C ATOM 543 CE1 PHE A 36 6.193 6.145 -11.869 1.00 11.12 C ATOM 544 CE2 PHE A 36 5.421 7.927 -10.536 1.00 43.54 C ATOM 545 CZ PHE A 36 5.191 6.749 -11.174 1.00 24.50 C ATOM 0 H PHE A 36 8.514 7.880 -13.614 1.00 20.52 H new ATOM 0 HA PHE A 36 8.585 10.342 -12.528 1.00 73.41 H new ATOM 0 HB2 PHE A 36 9.848 7.788 -11.395 1.00 3.55 H new ATOM 0 HB3 PHE A 36 9.264 9.133 -10.434 1.00 3.55 H new ATOM 0 HD1 PHE A 36 8.275 6.268 -12.480 1.00 21.25 H new ATOM 0 HD2 PHE A 36 6.889 9.465 -10.088 1.00 55.31 H new ATOM 0 HE1 PHE A 36 6.011 5.209 -12.375 1.00 11.12 H new ATOM 0 HE2 PHE A 36 4.626 8.406 -9.984 1.00 43.54 H new ATOM 0 HZ PHE A 36 4.213 6.292 -11.129 1.00 24.50 H new ATOM 555 N GLY A 37 10.817 11.331 -12.941 1.00 72.03 N ATOM 556 CA GLY A 37 12.104 12.004 -12.957 1.00 54.23 C ATOM 557 C GLY A 37 12.348 12.688 -14.303 1.00 11.10 C ATOM 558 O GLY A 37 13.334 13.406 -14.471 1.00 34.13 O ATOM 0 H GLY A 37 10.038 11.891 -13.286 1.00 72.03 H new ATOM 0 HA2 GLY A 37 12.142 12.744 -12.157 1.00 54.23 H new ATOM 0 HA3 GLY A 37 12.898 11.283 -12.762 1.00 54.23 H new ATOM 562 N ARG A 38 11.434 12.443 -15.230 1.00 20.32 N ATOM 563 CA ARG A 38 11.536 13.027 -16.557 1.00 21.31 C ATOM 564 C ARG A 38 10.280 13.840 -16.878 1.00 12.13 C ATOM 565 O ARG A 38 9.200 13.546 -16.369 1.00 64.01 O ATOM 566 CB ARG A 38 11.721 11.945 -17.622 1.00 72.11 C ATOM 567 CG ARG A 38 10.392 11.257 -17.940 1.00 4.21 C ATOM 568 CD ARG A 38 10.618 9.969 -18.736 1.00 70.22 C ATOM 569 NE ARG A 38 11.296 10.278 -20.015 1.00 24.34 N ATOM 570 CZ ARG A 38 11.461 9.389 -21.018 1.00 4.41 C ATOM 571 NH1 ARG A 38 10.997 8.127 -20.898 1.00 32.22 N ATOM 572 NH2 ARG A 38 12.081 9.773 -22.118 1.00 41.32 N1+ ATOM 0 H ARG A 38 10.618 11.847 -15.088 1.00 20.32 H new ATOM 0 HA ARG A 38 12.408 13.681 -16.565 1.00 21.31 H new ATOM 0 HB2 ARG A 38 12.131 12.389 -18.529 1.00 72.11 H new ATOM 0 HB3 ARG A 38 12.443 11.206 -17.274 1.00 72.11 H new ATOM 0 HG2 ARG A 38 9.866 11.028 -17.013 1.00 4.21 H new ATOM 0 HG3 ARG A 38 9.755 11.934 -18.510 1.00 4.21 H new ATOM 0 HD2 ARG A 38 11.222 9.273 -18.154 1.00 70.22 H new ATOM 0 HD3 ARG A 38 9.664 9.479 -18.930 1.00 70.22 H new ATOM 0 HE ARG A 38 11.661 11.221 -20.147 1.00 24.34 H new ATOM 0 HH11 ARG A 38 10.518 7.839 -20.045 1.00 32.22 H new ATOM 0 HH12 ARG A 38 11.126 7.462 -21.660 1.00 32.22 H new ATOM 0 HH21 ARG A 38 12.427 10.729 -22.201 1.00 41.32 H new ATOM 0 HH22 ARG A 38 12.214 9.114 -22.885 1.00 41.32 H new ATOM 585 N LYS A 39 10.465 14.846 -17.720 1.00 13.22 N ATOM 586 CA LYS A 39 9.360 15.704 -18.114 1.00 74.33 C ATOM 587 C LYS A 39 8.411 14.919 -19.022 1.00 3.51 C ATOM 588 O LYS A 39 8.636 13.740 -19.292 1.00 62.53 O ATOM 589 CB LYS A 39 9.883 16.997 -18.743 1.00 1.41 C ATOM 590 CG LYS A 39 8.934 18.164 -18.468 1.00 54.01 C ATOM 591 CD LYS A 39 9.702 19.481 -18.352 1.00 44.05 C ATOM 592 CE LYS A 39 10.030 20.049 -19.736 1.00 41.14 C ATOM 593 NZ LYS A 39 10.501 21.447 -19.623 1.00 34.23 N1+ ATOM 0 H LYS A 39 11.363 15.086 -18.140 1.00 13.22 H new ATOM 0 HA LYS A 39 8.786 16.012 -17.240 1.00 74.33 H new ATOM 0 HB2 LYS A 39 10.871 17.226 -18.344 1.00 1.41 H new ATOM 0 HB3 LYS A 39 9.997 16.862 -19.819 1.00 1.41 H new ATOM 0 HG2 LYS A 39 8.200 18.237 -19.270 1.00 54.01 H new ATOM 0 HG3 LYS A 39 8.382 17.979 -17.547 1.00 54.01 H new ATOM 0 HD2 LYS A 39 9.110 20.203 -17.790 1.00 44.05 H new ATOM 0 HD3 LYS A 39 10.624 19.320 -17.793 1.00 44.05 H new ATOM 0 HE2 LYS A 39 10.796 19.438 -20.214 1.00 41.14 H new ATOM 0 HE3 LYS A 39 9.146 20.007 -20.372 1.00 41.14 H new ATOM 0 HZ1 LYS A 39 10.719 21.817 -20.570 1.00 34.23 H new ATOM 0 HZ2 LYS A 39 9.758 22.029 -19.186 1.00 34.23 H new ATOM 0 HZ3 LYS A 39 11.357 21.478 -19.033 1.00 34.23 H new ATOM 606 N THR A 40 7.369 15.605 -19.468 1.00 65.31 N ATOM 607 CA THR A 40 6.384 14.988 -20.340 1.00 31.43 C ATOM 608 C THR A 40 6.654 15.362 -21.799 1.00 44.43 C ATOM 609 O THR A 40 6.872 16.530 -22.114 1.00 33.44 O ATOM 610 CB THR A 40 4.995 15.403 -19.853 1.00 11.21 C ATOM 611 OG1 THR A 40 4.852 16.744 -20.313 1.00 13.44 O ATOM 612 CG2 THR A 40 4.919 15.521 -18.329 1.00 70.11 C ATOM 0 H THR A 40 7.185 16.582 -19.242 1.00 65.31 H new ATOM 0 HA THR A 40 6.446 13.901 -20.300 1.00 31.43 H new ATOM 0 HB THR A 40 4.258 14.677 -20.197 1.00 11.21 H new ATOM 0 HG1 THR A 40 3.977 17.091 -20.042 1.00 13.44 H new ATOM 0 HG21 THR A 40 3.912 15.818 -18.037 1.00 70.11 H new ATOM 0 HG22 THR A 40 5.159 14.559 -17.877 1.00 70.11 H new ATOM 0 HG23 THR A 40 5.632 16.271 -17.986 1.00 70.11 H new ATOM 620 N GLY A 41 6.630 14.347 -22.651 1.00 74.22 N ATOM 621 CA GLY A 41 6.868 14.556 -24.069 1.00 71.51 C ATOM 622 C GLY A 41 8.255 14.049 -24.471 1.00 41.34 C ATOM 623 O GLY A 41 8.690 14.254 -25.603 1.00 43.02 O ATOM 0 H GLY A 41 6.450 13.379 -22.387 1.00 74.22 H new ATOM 0 HA2 GLY A 41 6.105 14.038 -24.650 1.00 71.51 H new ATOM 0 HA3 GLY A 41 6.782 15.617 -24.304 1.00 71.51 H new ATOM 627 N GLN A 42 8.911 13.399 -23.522 1.00 44.12 N ATOM 628 CA GLN A 42 10.239 12.862 -23.763 1.00 73.11 C ATOM 629 C GLN A 42 10.172 11.707 -24.764 1.00 50.22 C ATOM 630 O GLN A 42 11.032 11.583 -25.634 1.00 50.14 O ATOM 631 CB GLN A 42 10.896 12.415 -22.455 1.00 52.53 C ATOM 632 CG GLN A 42 11.013 13.583 -21.474 1.00 41.42 C ATOM 633 CD GLN A 42 11.440 14.864 -22.194 1.00 13.22 C ATOM 634 OE1 GLN A 42 10.444 15.499 -22.805 1.00 42.03 O flip ATOM 635 NE2 GLN A 42 12.596 15.250 -22.194 1.00 33.53 N flip ATOM 0 H GLN A 42 8.547 13.232 -22.584 1.00 44.12 H new ATOM 0 HA GLN A 42 10.856 13.652 -24.190 1.00 73.11 H new ATOM 0 HB2 GLN A 42 10.310 11.614 -22.004 1.00 52.53 H new ATOM 0 HB3 GLN A 42 11.886 12.008 -22.661 1.00 52.53 H new ATOM 0 HG2 GLN A 42 10.056 13.743 -20.977 1.00 41.42 H new ATOM 0 HG3 GLN A 42 11.738 13.339 -20.698 1.00 41.42 H new ATOM 0 HE21 GLN A 42 13.313 14.714 -21.704 1.00 33.53 H new ATOM 0 HE22 GLN A 42 12.847 16.109 -22.684 1.00 33.53 H new ATOM 644 N ALA A 43 9.139 10.891 -24.609 1.00 21.43 N ATOM 645 CA ALA A 43 8.948 9.750 -25.489 1.00 13.43 C ATOM 646 C ALA A 43 9.300 10.153 -26.922 1.00 25.42 C ATOM 647 O ALA A 43 8.496 10.781 -27.610 1.00 21.44 O ATOM 648 CB ALA A 43 7.510 9.243 -25.362 1.00 52.04 C ATOM 0 H ALA A 43 8.426 10.997 -23.887 1.00 21.43 H new ATOM 0 HA ALA A 43 9.609 8.931 -25.205 1.00 13.43 H new ATOM 0 HB1 ALA A 43 7.366 8.387 -26.022 1.00 52.04 H new ATOM 0 HB2 ALA A 43 7.320 8.943 -24.332 1.00 52.04 H new ATOM 0 HB3 ALA A 43 6.818 10.037 -25.642 1.00 52.04 H new ATOM 654 N PRO A 44 10.535 9.765 -27.342 1.00 54.23 N ATOM 655 CA PRO A 44 11.003 10.079 -28.680 1.00 32.32 C ATOM 656 C PRO A 44 10.329 9.182 -29.721 1.00 45.34 C ATOM 657 O PRO A 44 9.738 8.160 -29.376 1.00 73.41 O ATOM 658 CB PRO A 44 12.511 9.894 -28.624 1.00 53.35 C ATOM 659 CG PRO A 44 12.780 9.039 -27.395 1.00 23.34 C ATOM 660 CD PRO A 44 11.512 9.020 -26.555 1.00 50.12 C ATOM 0 HA PRO A 44 10.751 11.094 -28.986 1.00 32.32 H new ATOM 0 HB2 PRO A 44 12.879 9.407 -29.527 1.00 53.35 H new ATOM 0 HB3 PRO A 44 13.020 10.855 -28.551 1.00 53.35 H new ATOM 0 HG2 PRO A 44 13.060 8.027 -27.688 1.00 23.34 H new ATOM 0 HG3 PRO A 44 13.612 9.446 -26.821 1.00 23.34 H new ATOM 0 HD2 PRO A 44 11.176 8.000 -26.369 1.00 50.12 H new ATOM 0 HD3 PRO A 44 11.674 9.485 -25.582 1.00 50.12 H new ATOM 668 N GLY A 45 10.442 9.596 -30.975 1.00 22.12 N ATOM 669 CA GLY A 45 9.852 8.844 -32.068 1.00 73.44 C ATOM 670 C GLY A 45 8.378 8.540 -31.792 1.00 55.25 C ATOM 671 O GLY A 45 7.808 7.621 -32.379 1.00 72.31 O ATOM 0 H GLY A 45 10.934 10.444 -31.258 1.00 22.12 H new ATOM 0 HA2 GLY A 45 9.943 9.411 -32.995 1.00 73.44 H new ATOM 0 HA3 GLY A 45 10.399 7.912 -32.210 1.00 73.44 H new ATOM 675 N TYR A 46 7.801 9.330 -30.897 1.00 11.53 N ATOM 676 CA TYR A 46 6.405 9.157 -30.536 1.00 1.24 C ATOM 677 C TYR A 46 5.552 10.307 -31.077 1.00 3.31 C ATOM 678 O TYR A 46 6.086 11.305 -31.562 1.00 11.32 O ATOM 679 CB TYR A 46 6.358 9.179 -29.007 1.00 41.13 C ATOM 680 CG TYR A 46 5.014 8.750 -28.419 1.00 1.24 C ATOM 681 CD1 TYR A 46 4.303 7.719 -29.000 1.00 44.14 C ATOM 682 CD2 TYR A 46 4.510 9.394 -27.306 1.00 52.02 C ATOM 683 CE1 TYR A 46 3.037 7.316 -28.447 1.00 65.11 C ATOM 684 CE2 TYR A 46 3.244 8.990 -26.752 1.00 32.21 C ATOM 685 CZ TYR A 46 2.569 7.970 -27.350 1.00 34.24 C ATOM 686 OH TYR A 46 1.373 7.589 -26.826 1.00 1.12 O ATOM 0 H TYR A 46 8.276 10.091 -30.412 1.00 11.53 H new ATOM 0 HA TYR A 46 6.014 8.229 -30.953 1.00 1.24 H new ATOM 0 HB2 TYR A 46 7.138 8.523 -28.621 1.00 41.13 H new ATOM 0 HB3 TYR A 46 6.589 10.187 -28.661 1.00 41.13 H new ATOM 0 HD1 TYR A 46 4.697 7.215 -29.870 1.00 44.14 H new ATOM 0 HD2 TYR A 46 5.066 10.201 -26.851 1.00 52.02 H new ATOM 0 HE1 TYR A 46 2.471 6.512 -28.893 1.00 65.11 H new ATOM 0 HE2 TYR A 46 2.839 9.485 -25.882 1.00 32.21 H new ATOM 0 HH TYR A 46 1.231 6.634 -26.995 1.00 1.12 H new ATOM 696 N SER A 47 4.244 10.130 -30.977 1.00 12.14 N ATOM 697 CA SER A 47 3.313 11.140 -31.449 1.00 63.25 C ATOM 698 C SER A 47 2.347 11.528 -30.328 1.00 53.23 C ATOM 699 O SER A 47 1.162 11.203 -30.384 1.00 5.24 O ATOM 700 CB SER A 47 2.536 10.644 -32.671 1.00 53.34 C ATOM 701 OG SER A 47 2.416 9.224 -32.687 1.00 2.34 O ATOM 0 H SER A 47 3.806 9.301 -30.575 1.00 12.14 H new ATOM 0 HA SER A 47 3.885 12.019 -31.747 1.00 63.25 H new ATOM 0 HB2 SER A 47 1.542 11.092 -32.675 1.00 53.34 H new ATOM 0 HB3 SER A 47 3.039 10.976 -33.579 1.00 53.34 H new ATOM 0 HG SER A 47 1.913 8.947 -33.481 1.00 2.34 H new ATOM 707 N TYR A 48 2.889 12.217 -29.335 1.00 51.45 N ATOM 708 CA TYR A 48 2.091 12.653 -28.202 1.00 53.45 C ATOM 709 C TYR A 48 0.945 13.558 -28.655 1.00 22.32 C ATOM 710 O TYR A 48 0.669 13.667 -29.849 1.00 41.51 O ATOM 711 CB TYR A 48 3.036 13.456 -27.305 1.00 50.11 C ATOM 712 CG TYR A 48 3.711 12.626 -26.212 1.00 52.33 C ATOM 713 CD1 TYR A 48 2.946 12.008 -25.243 1.00 54.41 C ATOM 714 CD2 TYR A 48 5.084 12.494 -26.195 1.00 33.34 C ATOM 715 CE1 TYR A 48 3.582 11.226 -24.214 1.00 15.30 C ATOM 716 CE2 TYR A 48 5.720 11.712 -25.166 1.00 74.44 C ATOM 717 CZ TYR A 48 4.938 11.117 -24.226 1.00 60.15 C ATOM 718 OH TYR A 48 5.538 10.379 -23.255 1.00 3.35 O ATOM 0 H TYR A 48 3.872 12.484 -29.292 1.00 51.45 H new ATOM 0 HA TYR A 48 1.654 11.797 -27.688 1.00 53.45 H new ATOM 0 HB2 TYR A 48 3.805 13.916 -27.925 1.00 50.11 H new ATOM 0 HB3 TYR A 48 2.476 14.266 -26.838 1.00 50.11 H new ATOM 0 HD1 TYR A 48 1.871 12.111 -25.257 1.00 54.41 H new ATOM 0 HD2 TYR A 48 5.682 12.977 -26.953 1.00 33.34 H new ATOM 0 HE1 TYR A 48 2.996 10.737 -23.450 1.00 15.30 H new ATOM 0 HE2 TYR A 48 6.794 11.601 -25.142 1.00 74.44 H new ATOM 0 HH TYR A 48 4.934 9.663 -22.968 1.00 3.35 H new ATOM 728 N THR A 49 0.307 14.187 -27.678 1.00 35.11 N ATOM 729 CA THR A 49 -0.803 15.080 -27.962 1.00 64.22 C ATOM 730 C THR A 49 -0.417 16.526 -27.649 1.00 54.14 C ATOM 731 O THR A 49 0.461 16.774 -26.824 1.00 75.51 O ATOM 732 CB THR A 49 -2.018 14.590 -27.170 1.00 13.11 C ATOM 733 OG1 THR A 49 -1.730 14.962 -25.826 1.00 51.35 O ATOM 734 CG2 THR A 49 -2.109 13.063 -27.123 1.00 63.01 C ATOM 0 H THR A 49 0.538 14.095 -26.689 1.00 35.11 H new ATOM 0 HA THR A 49 -1.060 15.067 -29.021 1.00 64.22 H new ATOM 0 HB THR A 49 -2.928 14.994 -27.614 1.00 13.11 H new ATOM 0 HG1 THR A 49 -2.468 14.683 -25.244 1.00 51.35 H new ATOM 0 HG21 THR A 49 -2.988 12.768 -26.550 1.00 63.01 H new ATOM 0 HG22 THR A 49 -2.190 12.672 -28.137 1.00 63.01 H new ATOM 0 HG23 THR A 49 -1.214 12.660 -26.649 1.00 63.01 H new ATOM 742 N ALA A 50 -1.094 17.445 -28.323 1.00 24.34 N ATOM 743 CA ALA A 50 -0.832 18.860 -28.128 1.00 24.32 C ATOM 744 C ALA A 50 -1.200 19.249 -26.694 1.00 54.32 C ATOM 745 O ALA A 50 -0.846 20.333 -26.231 1.00 62.11 O ATOM 746 CB ALA A 50 -1.608 19.671 -29.167 1.00 42.13 C ATOM 0 H ALA A 50 -1.823 17.236 -29.005 1.00 24.34 H new ATOM 0 HA ALA A 50 0.227 19.077 -28.269 1.00 24.32 H new ATOM 0 HB1 ALA A 50 -1.411 20.733 -29.021 1.00 42.13 H new ATOM 0 HB2 ALA A 50 -1.291 19.378 -30.168 1.00 42.13 H new ATOM 0 HB3 ALA A 50 -2.675 19.481 -29.054 1.00 42.13 H new ATOM 752 N ALA A 51 -1.902 18.343 -26.031 1.00 13.53 N ATOM 753 CA ALA A 51 -2.321 18.577 -24.659 1.00 20.33 C ATOM 754 C ALA A 51 -1.369 17.847 -23.709 1.00 71.23 C ATOM 755 O ALA A 51 -1.431 18.037 -22.495 1.00 42.11 O ATOM 756 CB ALA A 51 -3.773 18.131 -24.485 1.00 31.52 C ATOM 0 H ALA A 51 -2.192 17.445 -26.418 1.00 13.53 H new ATOM 0 HA ALA A 51 -2.276 19.639 -24.420 1.00 20.33 H new ATOM 0 HB1 ALA A 51 -4.087 18.307 -23.456 1.00 31.52 H new ATOM 0 HB2 ALA A 51 -4.412 18.699 -25.161 1.00 31.52 H new ATOM 0 HB3 ALA A 51 -3.857 17.069 -24.714 1.00 31.52 H new ATOM 762 N ASN A 52 -0.510 17.027 -24.296 1.00 33.55 N ATOM 763 CA ASN A 52 0.453 16.269 -23.517 1.00 3.30 C ATOM 764 C ASN A 52 1.644 17.165 -23.173 1.00 32.21 C ATOM 765 O ASN A 52 1.919 17.414 -22.000 1.00 0.33 O ATOM 766 CB ASN A 52 0.978 15.069 -24.308 1.00 62.11 C ATOM 767 CG ASN A 52 1.779 14.126 -23.407 1.00 74.35 C ATOM 768 OD1 ASN A 52 1.336 13.050 -23.041 1.00 73.55 O ATOM 769 ND2 ASN A 52 2.980 14.589 -23.072 1.00 24.25 N ATOM 0 H ASN A 52 -0.461 16.871 -25.303 1.00 33.55 H new ATOM 0 HA ASN A 52 -0.047 15.917 -22.615 1.00 3.30 H new ATOM 0 HB2 ASN A 52 0.143 14.529 -24.754 1.00 62.11 H new ATOM 0 HB3 ASN A 52 1.607 15.416 -25.128 1.00 62.11 H new ATOM 0 HD21 ASN A 52 3.592 14.034 -22.474 1.00 24.25 H new ATOM 0 HD22 ASN A 52 3.289 15.499 -23.413 1.00 24.25 H new ATOM 776 N LYS A 53 2.318 17.626 -24.216 1.00 51.52 N ATOM 777 CA LYS A 53 3.474 18.489 -24.038 1.00 63.12 C ATOM 778 C LYS A 53 3.016 19.836 -23.475 1.00 71.04 C ATOM 779 O LYS A 53 3.825 20.600 -22.950 1.00 34.03 O ATOM 780 CB LYS A 53 4.261 18.606 -25.345 1.00 51.14 C ATOM 781 CG LYS A 53 4.249 17.282 -26.113 1.00 72.33 C ATOM 782 CD LYS A 53 3.240 17.324 -27.263 1.00 61.33 C ATOM 783 CE LYS A 53 3.907 17.785 -28.561 1.00 25.12 C ATOM 784 NZ LYS A 53 4.638 19.054 -28.345 1.00 11.21 N1+ ATOM 0 H LYS A 53 2.086 17.418 -25.187 1.00 51.52 H new ATOM 0 HA LYS A 53 4.165 18.057 -23.314 1.00 63.12 H new ATOM 0 HB2 LYS A 53 3.830 19.393 -25.964 1.00 51.14 H new ATOM 0 HB3 LYS A 53 5.289 18.896 -25.130 1.00 51.14 H new ATOM 0 HG2 LYS A 53 5.245 17.076 -26.506 1.00 72.33 H new ATOM 0 HG3 LYS A 53 3.999 16.466 -25.435 1.00 72.33 H new ATOM 0 HD2 LYS A 53 2.804 16.335 -27.405 1.00 61.33 H new ATOM 0 HD3 LYS A 53 2.423 17.999 -27.010 1.00 61.33 H new ATOM 0 HE2 LYS A 53 4.595 17.018 -28.916 1.00 25.12 H new ATOM 0 HE3 LYS A 53 3.153 17.920 -29.336 1.00 25.12 H new ATOM 0 HZ1 LYS A 53 4.984 19.415 -29.257 1.00 11.21 H new ATOM 0 HZ2 LYS A 53 3.999 19.754 -27.916 1.00 11.21 H new ATOM 0 HZ3 LYS A 53 5.445 18.886 -27.710 1.00 11.21 H new ATOM 797 N ASN A 54 1.722 20.085 -23.602 1.00 23.11 N ATOM 798 CA ASN A 54 1.147 21.326 -23.110 1.00 62.43 C ATOM 799 C ASN A 54 1.578 21.544 -21.658 1.00 74.05 C ATOM 800 O ASN A 54 2.316 22.482 -21.360 1.00 24.23 O ATOM 801 CB ASN A 54 -0.382 21.278 -23.147 1.00 40.12 C ATOM 802 CG ASN A 54 -0.980 22.673 -22.954 1.00 73.51 C ATOM 803 OD1 ASN A 54 -0.900 23.269 -21.893 1.00 23.41 O ATOM 804 ND2 ASN A 54 -1.582 23.158 -24.037 1.00 32.23 N ATOM 0 H ASN A 54 1.055 19.449 -24.038 1.00 23.11 H new ATOM 0 HA ASN A 54 1.498 22.136 -23.749 1.00 62.43 H new ATOM 0 HB2 ASN A 54 -0.713 20.865 -24.100 1.00 40.12 H new ATOM 0 HB3 ASN A 54 -0.747 20.611 -22.366 1.00 40.12 H new ATOM 0 HD21 ASN A 54 -2.013 24.082 -24.010 1.00 32.23 H new ATOM 0 HD22 ASN A 54 -1.613 22.606 -24.894 1.00 32.23 H new ATOM 811 N LYS A 55 1.099 20.662 -20.794 1.00 72.24 N ATOM 812 CA LYS A 55 1.425 20.746 -19.381 1.00 1.14 C ATOM 813 C LYS A 55 2.917 21.049 -19.224 1.00 53.42 C ATOM 814 O LYS A 55 3.300 22.193 -18.979 1.00 12.22 O ATOM 815 CB LYS A 55 0.975 19.479 -18.650 1.00 73.04 C ATOM 816 CG LYS A 55 -0.544 19.314 -18.723 1.00 64.50 C ATOM 817 CD LYS A 55 -1.254 20.426 -17.948 1.00 75.50 C ATOM 818 CE LYS A 55 -0.770 20.478 -16.497 1.00 64.34 C ATOM 819 NZ LYS A 55 -0.844 19.136 -15.878 1.00 3.42 N1+ ATOM 0 H LYS A 55 0.487 19.885 -21.045 1.00 72.24 H new ATOM 0 HA LYS A 55 0.881 21.566 -18.913 1.00 1.14 H new ATOM 0 HB2 LYS A 55 1.461 18.609 -19.091 1.00 73.04 H new ATOM 0 HB3 LYS A 55 1.290 19.525 -17.607 1.00 73.04 H new ATOM 0 HG2 LYS A 55 -0.865 19.329 -19.764 1.00 64.50 H new ATOM 0 HG3 LYS A 55 -0.828 18.344 -18.316 1.00 64.50 H new ATOM 0 HD2 LYS A 55 -1.070 21.386 -18.431 1.00 75.50 H new ATOM 0 HD3 LYS A 55 -2.331 20.259 -17.970 1.00 75.50 H new ATOM 0 HE2 LYS A 55 0.256 20.845 -16.462 1.00 64.34 H new ATOM 0 HE3 LYS A 55 -1.379 21.181 -15.929 1.00 64.34 H new ATOM 0 HZ1 LYS A 55 -0.966 19.234 -14.850 1.00 3.42 H new ATOM 0 HZ2 LYS A 55 -1.652 18.615 -16.274 1.00 3.42 H new ATOM 0 HZ3 LYS A 55 0.034 18.614 -16.075 1.00 3.42 H new ATOM 832 N GLY A 56 3.719 20.005 -19.371 1.00 41.10 N ATOM 833 CA GLY A 56 5.160 20.145 -19.249 1.00 23.55 C ATOM 834 C GLY A 56 5.590 20.131 -17.779 1.00 73.03 C ATOM 835 O GLY A 56 6.433 20.926 -17.369 1.00 71.12 O ATOM 0 H GLY A 56 3.398 19.058 -19.574 1.00 41.10 H new ATOM 0 HA2 GLY A 56 5.654 19.334 -19.784 1.00 23.55 H new ATOM 0 HA3 GLY A 56 5.479 21.077 -19.716 1.00 23.55 H new ATOM 839 N ILE A 57 4.988 19.220 -17.029 1.00 34.25 N ATOM 840 CA ILE A 57 5.298 19.092 -15.615 1.00 4.20 C ATOM 841 C ILE A 57 6.251 17.913 -15.411 1.00 44.42 C ATOM 842 O ILE A 57 6.632 17.244 -16.370 1.00 10.04 O ATOM 843 CB ILE A 57 4.013 18.994 -14.792 1.00 10.34 C ATOM 844 CG1 ILE A 57 3.280 17.680 -15.074 1.00 23.30 C ATOM 845 CG2 ILE A 57 3.117 20.211 -15.026 1.00 35.13 C ATOM 846 CD1 ILE A 57 4.011 16.497 -14.437 1.00 51.13 C ATOM 0 H ILE A 57 4.287 18.564 -17.373 1.00 34.25 H new ATOM 0 HA ILE A 57 5.812 19.983 -15.255 1.00 4.20 H new ATOM 0 HB ILE A 57 4.284 18.992 -13.736 1.00 10.34 H new ATOM 0 HG12 ILE A 57 2.263 17.736 -14.685 1.00 23.30 H new ATOM 0 HG13 ILE A 57 3.202 17.527 -16.150 1.00 23.30 H new ATOM 0 HG21 ILE A 57 2.210 20.115 -14.429 1.00 35.13 H new ATOM 0 HG22 ILE A 57 3.650 21.116 -14.735 1.00 35.13 H new ATOM 0 HG23 ILE A 57 2.852 20.270 -16.082 1.00 35.13 H new ATOM 0 HD11 ILE A 57 3.469 15.576 -14.652 1.00 51.13 H new ATOM 0 HD12 ILE A 57 5.019 16.429 -14.846 1.00 51.13 H new ATOM 0 HD13 ILE A 57 4.066 16.642 -13.358 1.00 51.13 H new ATOM 858 N ILE A 58 6.610 17.694 -14.154 1.00 31.21 N ATOM 859 CA ILE A 58 7.512 16.607 -13.811 1.00 43.43 C ATOM 860 C ILE A 58 6.726 15.505 -13.098 1.00 60.14 C ATOM 861 O ILE A 58 6.397 15.635 -11.920 1.00 21.20 O ATOM 862 CB ILE A 58 8.703 17.132 -13.008 1.00 45.12 C ATOM 863 CG1 ILE A 58 9.273 18.403 -13.640 1.00 53.42 C ATOM 864 CG2 ILE A 58 9.769 16.049 -12.836 1.00 60.01 C ATOM 865 CD1 ILE A 58 9.428 18.241 -15.154 1.00 11.43 C ATOM 0 H ILE A 58 6.292 18.251 -13.361 1.00 31.21 H new ATOM 0 HA ILE A 58 7.936 16.164 -14.712 1.00 43.43 H new ATOM 0 HB ILE A 58 8.352 17.398 -12.011 1.00 45.12 H new ATOM 0 HG12 ILE A 58 8.616 19.246 -13.426 1.00 53.42 H new ATOM 0 HG13 ILE A 58 10.241 18.632 -13.194 1.00 53.42 H new ATOM 0 HG21 ILE A 58 10.605 16.449 -12.262 1.00 60.01 H new ATOM 0 HG22 ILE A 58 9.340 15.197 -12.308 1.00 60.01 H new ATOM 0 HG23 ILE A 58 10.123 15.728 -13.816 1.00 60.01 H new ATOM 0 HD11 ILE A 58 9.835 19.159 -15.578 1.00 11.43 H new ATOM 0 HD12 ILE A 58 10.105 17.413 -15.364 1.00 11.43 H new ATOM 0 HD13 ILE A 58 8.455 18.036 -15.600 1.00 11.43 H new ATOM 877 N TRP A 59 6.448 14.444 -13.842 1.00 42.03 N ATOM 878 CA TRP A 59 5.709 13.319 -13.295 1.00 53.42 C ATOM 879 C TRP A 59 6.396 12.885 -11.999 1.00 35.14 C ATOM 880 O TRP A 59 7.623 12.868 -11.919 1.00 11.40 O ATOM 881 CB TRP A 59 5.594 12.188 -14.320 1.00 61.43 C ATOM 882 CG TRP A 59 4.820 12.569 -15.582 1.00 4.33 C ATOM 883 CD1 TRP A 59 5.250 12.544 -16.852 1.00 71.34 C ATOM 884 CD2 TRP A 59 3.456 13.035 -15.648 1.00 13.24 C ATOM 885 NE1 TRP A 59 4.266 12.959 -17.727 1.00 20.21 N ATOM 886 CE2 TRP A 59 3.140 13.267 -16.972 1.00 13.32 C ATOM 887 CE3 TRP A 59 2.519 13.253 -14.622 1.00 30.40 C ATOM 888 CZ2 TRP A 59 1.887 13.728 -17.391 1.00 41.54 C ATOM 889 CZ3 TRP A 59 1.271 13.715 -15.059 1.00 15.13 C ATOM 890 CH2 TRP A 59 0.938 13.953 -16.387 1.00 21.05 C ATOM 0 H TRP A 59 6.721 14.340 -14.819 1.00 42.03 H new ATOM 0 HA TRP A 59 4.684 13.607 -13.064 1.00 53.42 H new ATOM 0 HB2 TRP A 59 6.596 11.866 -14.604 1.00 61.43 H new ATOM 0 HB3 TRP A 59 5.106 11.334 -13.850 1.00 61.43 H new ATOM 0 HD1 TRP A 59 6.241 12.238 -17.152 1.00 71.34 H new ATOM 0 HE1 TRP A 59 4.350 13.027 -18.741 1.00 20.21 H new ATOM 0 HE3 TRP A 59 2.744 13.078 -13.580 1.00 30.40 H new ATOM 0 HZ2 TRP A 59 1.664 13.901 -18.433 1.00 41.54 H new ATOM 0 HZ3 TRP A 59 0.514 13.899 -14.311 1.00 15.13 H new ATOM 0 HH2 TRP A 59 -0.049 14.310 -16.643 1.00 21.05 H new ATOM 901 N GLY A 60 5.575 12.547 -11.016 1.00 53.12 N ATOM 902 CA GLY A 60 6.090 12.114 -9.728 1.00 65.12 C ATOM 903 C GLY A 60 5.014 11.372 -8.930 1.00 54.35 C ATOM 904 O GLY A 60 4.223 10.621 -9.498 1.00 52.13 O ATOM 0 H GLY A 60 4.557 12.564 -11.085 1.00 53.12 H new ATOM 0 HA2 GLY A 60 6.952 11.463 -9.877 1.00 65.12 H new ATOM 0 HA3 GLY A 60 6.437 12.978 -9.162 1.00 65.12 H new ATOM 908 N GLU A 61 5.022 11.608 -7.627 1.00 1.21 N ATOM 909 CA GLU A 61 4.058 10.972 -6.745 1.00 74.52 C ATOM 910 C GLU A 61 2.801 11.835 -6.622 1.00 21.13 C ATOM 911 O GLU A 61 1.713 11.320 -6.367 1.00 72.12 O ATOM 912 CB GLU A 61 4.671 10.698 -5.370 1.00 44.23 C ATOM 913 CG GLU A 61 5.735 9.602 -5.452 1.00 1.31 C ATOM 914 CD GLU A 61 6.764 9.749 -4.329 1.00 23.15 C ATOM 915 OE1 GLU A 61 7.159 8.748 -3.716 1.00 64.15 O ATOM 916 OE2 GLU A 61 7.152 10.958 -4.102 1.00 43.33 O1- ATOM 0 H GLU A 61 5.681 12.231 -7.160 1.00 1.21 H new ATOM 0 HA GLU A 61 3.776 10.013 -7.179 1.00 74.52 H new ATOM 0 HB2 GLU A 61 5.116 11.613 -4.977 1.00 44.23 H new ATOM 0 HB3 GLU A 61 3.889 10.399 -4.672 1.00 44.23 H new ATOM 0 HG2 GLU A 61 5.259 8.623 -5.388 1.00 1.31 H new ATOM 0 HG3 GLU A 61 6.237 9.650 -6.418 1.00 1.31 H new ATOM 924 N ASP A 62 2.991 13.132 -6.810 1.00 52.34 N ATOM 925 CA ASP A 62 1.886 14.071 -6.725 1.00 22.22 C ATOM 926 C ASP A 62 1.283 14.271 -8.117 1.00 44.15 C ATOM 927 O ASP A 62 0.120 13.943 -8.346 1.00 22.13 O ATOM 928 CB ASP A 62 2.359 15.434 -6.215 1.00 1.41 C ATOM 929 CG ASP A 62 2.557 15.524 -4.700 1.00 52.20 C ATOM 930 OD1 ASP A 62 3.687 15.435 -4.198 1.00 2.01 O ATOM 931 OD2 ASP A 62 1.475 15.697 -4.019 1.00 21.24 O1- ATOM 0 H ASP A 62 3.895 13.555 -7.021 1.00 52.34 H new ATOM 0 HA ASP A 62 1.150 13.662 -6.033 1.00 22.22 H new ATOM 0 HB2 ASP A 62 3.301 15.682 -6.705 1.00 1.41 H new ATOM 0 HB3 ASP A 62 1.634 16.190 -6.517 1.00 1.41 H new ATOM 937 N THR A 63 2.101 14.808 -9.010 1.00 72.52 N ATOM 938 CA THR A 63 1.662 15.056 -10.372 1.00 21.51 C ATOM 939 C THR A 63 0.791 13.901 -10.871 1.00 21.32 C ATOM 940 O THR A 63 -0.091 14.099 -11.706 1.00 40.52 O ATOM 941 CB THR A 63 2.904 15.294 -11.233 1.00 0.41 C ATOM 942 OG1 THR A 63 3.846 14.336 -10.756 1.00 52.45 O ATOM 943 CG2 THR A 63 3.567 16.642 -10.946 1.00 31.44 C ATOM 0 H THR A 63 3.065 15.078 -8.817 1.00 72.52 H new ATOM 0 HA THR A 63 1.033 15.945 -10.428 1.00 21.51 H new ATOM 0 HB THR A 63 2.630 15.242 -12.287 1.00 0.41 H new ATOM 0 HG1 THR A 63 4.642 14.799 -10.420 1.00 52.45 H new ATOM 0 HG21 THR A 63 4.443 16.760 -11.584 1.00 31.44 H new ATOM 0 HG22 THR A 63 2.860 17.446 -11.149 1.00 31.44 H new ATOM 0 HG23 THR A 63 3.872 16.682 -9.900 1.00 31.44 H new ATOM 951 N LEU A 64 1.067 12.720 -10.336 1.00 13.22 N ATOM 952 CA LEU A 64 0.319 11.533 -10.715 1.00 63.53 C ATOM 953 C LEU A 64 -0.969 11.463 -9.891 1.00 64.34 C ATOM 954 O LEU A 64 -2.066 11.495 -10.445 1.00 55.10 O ATOM 955 CB LEU A 64 1.195 10.286 -10.594 1.00 44.42 C ATOM 956 CG LEU A 64 2.008 9.914 -11.836 1.00 60.21 C ATOM 957 CD1 LEU A 64 2.707 8.566 -11.650 1.00 64.04 C ATOM 958 CD2 LEU A 64 1.132 9.937 -13.091 1.00 52.11 C ATOM 0 H LEU A 64 1.798 12.560 -9.643 1.00 13.22 H new ATOM 0 HA LEU A 64 0.025 11.586 -11.763 1.00 63.53 H new ATOM 0 HB2 LEU A 64 1.885 10.430 -9.762 1.00 44.42 H new ATOM 0 HB3 LEU A 64 0.556 9.441 -10.336 1.00 44.42 H new ATOM 0 HG LEU A 64 2.787 10.664 -11.972 1.00 60.21 H new ATOM 0 HD11 LEU A 64 3.278 8.325 -12.547 1.00 64.04 H new ATOM 0 HD12 LEU A 64 3.381 8.620 -10.795 1.00 64.04 H new ATOM 0 HD13 LEU A 64 1.961 7.790 -11.476 1.00 64.04 H new ATOM 0 HD21 LEU A 64 1.734 9.669 -13.960 1.00 52.11 H new ATOM 0 HD22 LEU A 64 0.317 9.222 -12.979 1.00 52.11 H new ATOM 0 HD23 LEU A 64 0.720 10.937 -13.229 1.00 52.11 H new ATOM 970 N MET A 65 -0.791 11.368 -8.582 1.00 33.24 N ATOM 971 CA MET A 65 -1.925 11.292 -7.677 1.00 54.13 C ATOM 972 C MET A 65 -3.066 12.195 -8.150 1.00 25.33 C ATOM 973 O MET A 65 -4.238 11.851 -7.999 1.00 22.02 O ATOM 974 CB MET A 65 -1.488 11.716 -6.273 1.00 42.51 C ATOM 975 CG MET A 65 -2.440 11.163 -5.212 1.00 50.02 C ATOM 976 SD MET A 65 -1.565 10.916 -3.675 1.00 13.13 S ATOM 977 CE MET A 65 -1.377 9.141 -3.708 1.00 15.21 C ATOM 0 H MET A 65 0.121 11.342 -8.126 1.00 33.24 H new ATOM 0 HA MET A 65 -2.284 10.263 -7.661 1.00 54.13 H new ATOM 0 HB2 MET A 65 -0.476 11.359 -6.080 1.00 42.51 H new ATOM 0 HB3 MET A 65 -1.460 12.804 -6.210 1.00 42.51 H new ATOM 0 HG2 MET A 65 -3.270 11.854 -5.061 1.00 50.02 H new ATOM 0 HG3 MET A 65 -2.868 10.220 -5.552 1.00 50.02 H new ATOM 0 HE1 MET A 65 -0.831 8.816 -2.822 1.00 15.21 H new ATOM 0 HE2 MET A 65 -2.360 8.671 -3.721 1.00 15.21 H new ATOM 0 HE3 MET A 65 -0.825 8.850 -4.602 1.00 15.21 H new ATOM 987 N GLU A 66 -2.684 13.332 -8.713 1.00 74.14 N ATOM 988 CA GLU A 66 -3.660 14.287 -9.209 1.00 73.33 C ATOM 989 C GLU A 66 -4.147 13.875 -10.599 1.00 2.43 C ATOM 990 O GLU A 66 -5.348 13.881 -10.867 1.00 72.31 O ATOM 991 CB GLU A 66 -3.081 15.703 -9.230 1.00 53.20 C ATOM 992 CG GLU A 66 -4.193 16.752 -9.161 1.00 12.14 C ATOM 993 CD GLU A 66 -5.390 16.338 -10.021 1.00 45.11 C ATOM 994 OE1 GLU A 66 -5.474 16.728 -11.194 1.00 41.11 O ATOM 995 OE2 GLU A 66 -6.252 15.583 -9.427 1.00 22.52 O1- ATOM 0 H GLU A 66 -1.711 13.613 -8.837 1.00 74.14 H new ATOM 0 HA GLU A 66 -4.514 14.288 -8.531 1.00 73.33 H new ATOM 0 HB2 GLU A 66 -2.400 15.834 -8.389 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -2.496 15.847 -10.139 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -4.511 16.883 -8.127 1.00 12.14 H new ATOM 0 HG3 GLU A 66 -3.812 17.715 -9.501 1.00 12.14 H new ATOM 1003 N TYR A 67 -3.191 13.524 -11.447 1.00 23.00 N ATOM 1004 CA TYR A 67 -3.508 13.109 -12.803 1.00 3.25 C ATOM 1005 C TYR A 67 -4.333 11.820 -12.803 1.00 54.14 C ATOM 1006 O TYR A 67 -5.482 11.815 -13.243 1.00 20.25 O ATOM 1007 CB TYR A 67 -2.166 12.841 -13.486 1.00 71.14 C ATOM 1008 CG TYR A 67 -2.284 12.106 -14.823 1.00 24.31 C ATOM 1009 CD1 TYR A 67 -2.612 12.805 -15.967 1.00 40.42 C ATOM 1010 CD2 TYR A 67 -2.062 10.745 -14.885 1.00 64.21 C ATOM 1011 CE1 TYR A 67 -2.723 12.113 -17.226 1.00 20.05 C ATOM 1012 CE2 TYR A 67 -2.173 10.054 -16.144 1.00 44.34 C ATOM 1013 CZ TYR A 67 -2.498 10.773 -17.252 1.00 2.03 C ATOM 1014 OH TYR A 67 -2.603 10.120 -18.440 1.00 60.35 O ATOM 0 H TYR A 67 -2.196 13.519 -11.221 1.00 23.00 H new ATOM 0 HA TYR A 67 -4.091 13.876 -13.313 1.00 3.25 H new ATOM 0 HB2 TYR A 67 -1.657 13.791 -13.649 1.00 71.14 H new ATOM 0 HB3 TYR A 67 -1.539 12.254 -12.815 1.00 71.14 H new ATOM 0 HD1 TYR A 67 -2.785 13.870 -15.919 1.00 40.42 H new ATOM 0 HD2 TYR A 67 -1.805 10.198 -13.990 1.00 64.21 H new ATOM 0 HE1 TYR A 67 -2.979 12.647 -18.129 1.00 20.05 H new ATOM 0 HE2 TYR A 67 -2.002 8.989 -16.207 1.00 44.34 H new ATOM 0 HH TYR A 67 -2.446 9.163 -18.302 1.00 60.35 H new ATOM 1024 N LEU A 68 -3.715 10.759 -12.304 1.00 23.24 N ATOM 1025 CA LEU A 68 -4.379 9.469 -12.242 1.00 1.14 C ATOM 1026 C LEU A 68 -5.797 9.655 -11.699 1.00 70.03 C ATOM 1027 O LEU A 68 -6.748 9.077 -12.226 1.00 54.01 O ATOM 1028 CB LEU A 68 -3.539 8.473 -11.439 1.00 71.15 C ATOM 1029 CG LEU A 68 -2.183 8.099 -12.042 1.00 40.05 C ATOM 1030 CD1 LEU A 68 -1.464 7.065 -11.175 1.00 22.43 C ATOM 1031 CD2 LEU A 68 -2.339 7.626 -13.489 1.00 54.34 C ATOM 0 H LEU A 68 -2.762 10.767 -11.939 1.00 23.24 H new ATOM 0 HA LEU A 68 -4.473 9.041 -13.240 1.00 1.14 H new ATOM 0 HB2 LEU A 68 -3.370 8.888 -10.446 1.00 71.15 H new ATOM 0 HB3 LEU A 68 -4.120 7.560 -11.308 1.00 71.15 H new ATOM 0 HG LEU A 68 -1.559 8.992 -12.061 1.00 40.05 H new ATOM 0 HD11 LEU A 68 -0.503 6.817 -11.626 1.00 22.43 H new ATOM 0 HD12 LEU A 68 -1.302 7.475 -10.178 1.00 22.43 H new ATOM 0 HD13 LEU A 68 -2.074 6.165 -11.102 1.00 22.43 H new ATOM 0 HD21 LEU A 68 -1.361 7.366 -13.894 1.00 54.34 H new ATOM 0 HD22 LEU A 68 -2.988 6.751 -13.518 1.00 54.34 H new ATOM 0 HD23 LEU A 68 -2.779 8.424 -14.087 1.00 54.34 H new ATOM 1043 N GLU A 69 -5.896 10.462 -10.653 1.00 20.13 N ATOM 1044 CA GLU A 69 -7.182 10.731 -10.034 1.00 44.21 C ATOM 1045 C GLU A 69 -8.156 11.309 -11.064 1.00 21.20 C ATOM 1046 O GLU A 69 -9.347 11.002 -11.036 1.00 32.34 O ATOM 1047 CB GLU A 69 -7.028 11.672 -8.837 1.00 23.33 C ATOM 1048 CG GLU A 69 -8.392 12.043 -8.253 1.00 33.31 C ATOM 1049 CD GLU A 69 -8.237 12.760 -6.910 1.00 75.21 C ATOM 1050 OE1 GLU A 69 -8.572 13.948 -6.798 1.00 44.32 O ATOM 1051 OE2 GLU A 69 -7.749 12.037 -5.960 1.00 54.32 O1- ATOM 0 H GLU A 69 -5.106 10.939 -10.218 1.00 20.13 H new ATOM 0 HA GLU A 69 -7.590 9.790 -9.665 1.00 44.21 H new ATOM 0 HB2 GLU A 69 -6.418 11.194 -8.070 1.00 23.33 H new ATOM 0 HB3 GLU A 69 -6.502 12.576 -9.145 1.00 23.33 H new ATOM 0 HG2 GLU A 69 -8.928 12.685 -8.952 1.00 33.31 H new ATOM 0 HG3 GLU A 69 -8.992 11.143 -8.122 1.00 33.31 H new ATOM 1059 N ASN A 70 -7.614 12.134 -11.946 1.00 12.20 N ATOM 1060 CA ASN A 70 -8.420 12.756 -12.982 1.00 10.35 C ATOM 1061 C ASN A 70 -7.503 13.289 -14.085 1.00 50.13 C ATOM 1062 O ASN A 70 -7.142 14.465 -14.084 1.00 4.21 O ATOM 1063 CB ASN A 70 -9.220 13.936 -12.423 1.00 54.31 C ATOM 1064 CG ASN A 70 -10.533 14.118 -13.188 1.00 33.25 C ATOM 1065 OD1 ASN A 70 -10.583 14.076 -14.406 1.00 62.01 O ATOM 1066 ND2 ASN A 70 -11.590 14.325 -12.406 1.00 64.01 N ATOM 0 H ASN A 70 -6.626 12.387 -11.965 1.00 12.20 H new ATOM 0 HA ASN A 70 -9.107 12.005 -13.371 1.00 10.35 H new ATOM 0 HB2 ASN A 70 -9.430 13.770 -11.366 1.00 54.31 H new ATOM 0 HB3 ASN A 70 -8.626 14.847 -12.490 1.00 54.31 H new ATOM 0 HD21 ASN A 70 -12.512 14.460 -12.820 1.00 64.01 H new ATOM 0 HD22 ASN A 70 -11.478 14.348 -11.392 1.00 64.01 H new ATOM 1073 N PRO A 71 -7.143 12.374 -15.024 1.00 2.03 N ATOM 1074 CA PRO A 71 -6.276 12.739 -16.131 1.00 62.33 C ATOM 1075 C PRO A 71 -7.034 13.562 -17.175 1.00 21.13 C ATOM 1076 O PRO A 71 -6.546 14.596 -17.628 1.00 13.34 O ATOM 1077 CB PRO A 71 -5.760 11.418 -16.678 1.00 51.50 C ATOM 1078 CG PRO A 71 -6.713 10.352 -16.162 1.00 20.32 C ATOM 1079 CD PRO A 71 -7.552 10.972 -15.058 1.00 43.43 C ATOM 0 HA PRO A 71 -5.449 13.379 -15.823 1.00 62.33 H new ATOM 0 HB2 PRO A 71 -5.739 11.428 -17.768 1.00 51.50 H new ATOM 0 HB3 PRO A 71 -4.741 11.227 -16.341 1.00 51.50 H new ATOM 0 HG2 PRO A 71 -7.351 9.988 -16.967 1.00 20.32 H new ATOM 0 HG3 PRO A 71 -6.157 9.494 -15.783 1.00 20.32 H new ATOM 0 HD2 PRO A 71 -8.617 10.875 -15.268 1.00 43.43 H new ATOM 0 HD3 PRO A 71 -7.370 10.483 -14.101 1.00 43.43 H new ATOM 1087 N LYS A 72 -8.215 13.073 -17.524 1.00 52.22 N ATOM 1088 CA LYS A 72 -9.045 13.750 -18.505 1.00 43.01 C ATOM 1089 C LYS A 72 -8.977 15.260 -18.268 1.00 54.30 C ATOM 1090 O LYS A 72 -9.030 16.043 -19.215 1.00 52.53 O ATOM 1091 CB LYS A 72 -10.468 13.188 -18.483 1.00 3.34 C ATOM 1092 CG LYS A 72 -11.116 13.391 -17.112 1.00 13.21 C ATOM 1093 CD LYS A 72 -10.862 12.188 -16.201 1.00 21.22 C ATOM 1094 CE LYS A 72 -12.018 11.989 -15.219 1.00 74.53 C ATOM 1095 NZ LYS A 72 -13.042 11.092 -15.800 1.00 65.43 N1+ ATOM 0 H LYS A 72 -8.617 12.216 -17.145 1.00 52.22 H new ATOM 0 HA LYS A 72 -8.670 13.567 -19.512 1.00 43.01 H new ATOM 0 HB2 LYS A 72 -11.068 13.678 -19.249 1.00 3.34 H new ATOM 0 HB3 LYS A 72 -10.447 12.126 -18.726 1.00 3.34 H new ATOM 0 HG2 LYS A 72 -10.718 14.293 -16.648 1.00 13.21 H new ATOM 0 HG3 LYS A 72 -12.189 13.541 -17.232 1.00 13.21 H new ATOM 0 HD2 LYS A 72 -10.735 11.290 -16.806 1.00 21.22 H new ATOM 0 HD3 LYS A 72 -9.933 12.335 -15.650 1.00 21.22 H new ATOM 0 HE2 LYS A 72 -11.643 11.567 -14.287 1.00 74.53 H new ATOM 0 HE3 LYS A 72 -12.466 12.952 -14.975 1.00 74.53 H new ATOM 0 HZ1 LYS A 72 -13.990 11.455 -15.574 1.00 65.43 H new ATOM 0 HZ2 LYS A 72 -12.924 11.053 -16.833 1.00 65.43 H new ATOM 0 HZ3 LYS A 72 -12.933 10.137 -15.403 1.00 65.43 H new ATOM 1108 N LYS A 73 -8.860 15.623 -16.999 1.00 54.43 N ATOM 1109 CA LYS A 73 -8.784 17.025 -16.626 1.00 14.10 C ATOM 1110 C LYS A 73 -7.334 17.501 -16.737 1.00 65.14 C ATOM 1111 O LYS A 73 -7.027 18.389 -17.530 1.00 73.42 O ATOM 1112 CB LYS A 73 -9.400 17.246 -15.243 1.00 44.31 C ATOM 1113 CG LYS A 73 -10.888 17.584 -15.352 1.00 44.45 C ATOM 1114 CD LYS A 73 -11.641 16.499 -16.124 1.00 21.13 C ATOM 1115 CE LYS A 73 -13.038 16.979 -16.521 1.00 32.30 C ATOM 1116 NZ LYS A 73 -12.972 17.821 -17.737 1.00 11.51 N1+ ATOM 0 H LYS A 73 -8.816 14.970 -16.216 1.00 54.43 H new ATOM 0 HA LYS A 73 -9.373 17.634 -17.312 1.00 14.10 H new ATOM 0 HB2 LYS A 73 -9.271 16.350 -14.636 1.00 44.31 H new ATOM 0 HB3 LYS A 73 -8.876 18.055 -14.733 1.00 44.31 H new ATOM 0 HG2 LYS A 73 -11.315 17.688 -14.355 1.00 44.45 H new ATOM 0 HG3 LYS A 73 -11.011 18.544 -15.853 1.00 44.45 H new ATOM 0 HD2 LYS A 73 -11.079 16.226 -17.017 1.00 21.13 H new ATOM 0 HD3 LYS A 73 -11.721 15.601 -15.511 1.00 21.13 H new ATOM 0 HE2 LYS A 73 -13.686 16.121 -16.700 1.00 32.30 H new ATOM 0 HE3 LYS A 73 -13.480 17.547 -15.702 1.00 32.30 H new ATOM 0 HZ1 LYS A 73 -13.929 18.138 -17.992 1.00 11.51 H new ATOM 0 HZ2 LYS A 73 -12.370 18.649 -17.554 1.00 11.51 H new ATOM 0 HZ3 LYS A 73 -12.570 17.268 -18.521 1.00 11.51 H new ATOM 1129 N TYR A 74 -6.481 16.888 -15.929 1.00 0.35 N ATOM 1130 CA TYR A 74 -5.070 17.237 -15.927 1.00 13.35 C ATOM 1131 C TYR A 74 -4.577 17.540 -17.343 1.00 21.32 C ATOM 1132 O TYR A 74 -4.074 18.630 -17.609 1.00 50.24 O ATOM 1133 CB TYR A 74 -4.332 16.007 -15.395 1.00 41.13 C ATOM 1134 CG TYR A 74 -3.005 16.327 -14.707 1.00 75.44 C ATOM 1135 CD1 TYR A 74 -1.847 16.426 -15.451 1.00 53.12 C ATOM 1136 CD2 TYR A 74 -2.964 16.518 -13.340 1.00 25.24 C ATOM 1137 CE1 TYR A 74 -0.597 16.727 -14.802 1.00 44.42 C ATOM 1138 CE2 TYR A 74 -1.715 16.820 -12.692 1.00 2.04 C ATOM 1139 CZ TYR A 74 -0.592 16.909 -13.455 1.00 54.11 C ATOM 1140 OH TYR A 74 0.588 17.194 -12.843 1.00 35.30 O ATOM 0 H TYR A 74 -6.740 16.152 -15.272 1.00 0.35 H new ATOM 0 HA TYR A 74 -4.896 18.125 -15.319 1.00 13.35 H new ATOM 0 HB2 TYR A 74 -4.979 15.485 -14.690 1.00 41.13 H new ATOM 0 HB3 TYR A 74 -4.145 15.322 -16.222 1.00 41.13 H new ATOM 0 HD1 TYR A 74 -1.878 16.278 -16.520 1.00 53.12 H new ATOM 0 HD2 TYR A 74 -3.870 16.441 -12.757 1.00 25.24 H new ATOM 0 HE1 TYR A 74 0.316 16.806 -15.373 1.00 44.42 H new ATOM 0 HE2 TYR A 74 -1.670 16.973 -11.624 1.00 2.04 H new ATOM 0 HH TYR A 74 0.415 17.531 -11.939 1.00 35.30 H new ATOM 1150 N ILE A 75 -4.741 16.556 -18.215 1.00 53.34 N ATOM 1151 CA ILE A 75 -4.319 16.703 -19.598 1.00 45.04 C ATOM 1152 C ILE A 75 -5.548 16.662 -20.508 1.00 31.42 C ATOM 1153 O ILE A 75 -5.971 15.591 -20.940 1.00 1.32 O ATOM 1154 CB ILE A 75 -3.259 15.657 -19.949 1.00 12.32 C ATOM 1155 CG1 ILE A 75 -2.185 15.580 -18.863 1.00 74.51 C ATOM 1156 CG2 ILE A 75 -2.659 15.927 -21.330 1.00 35.11 C ATOM 1157 CD1 ILE A 75 -0.951 14.827 -19.364 1.00 44.21 C ATOM 0 H ILE A 75 -5.160 15.654 -17.991 1.00 53.34 H new ATOM 0 HA ILE A 75 -3.841 17.671 -19.750 1.00 45.04 H new ATOM 0 HB ILE A 75 -3.743 14.681 -19.993 1.00 12.32 H new ATOM 0 HG12 ILE A 75 -1.901 16.586 -18.555 1.00 74.51 H new ATOM 0 HG13 ILE A 75 -2.588 15.079 -17.983 1.00 74.51 H new ATOM 0 HG21 ILE A 75 -1.908 15.169 -21.555 1.00 35.11 H new ATOM 0 HG22 ILE A 75 -3.447 15.892 -22.082 1.00 35.11 H new ATOM 0 HG23 ILE A 75 -2.193 16.913 -21.338 1.00 35.11 H new ATOM 0 HD11 ILE A 75 -0.203 14.787 -18.572 1.00 44.21 H new ATOM 0 HD12 ILE A 75 -1.234 13.813 -19.648 1.00 44.21 H new ATOM 0 HD13 ILE A 75 -0.536 15.344 -20.229 1.00 44.21 H new ATOM 1169 N PRO A 76 -6.102 17.874 -20.782 1.00 61.33 N ATOM 1170 CA PRO A 76 -7.273 17.988 -21.633 1.00 71.30 C ATOM 1171 C PRO A 76 -6.904 17.786 -23.104 1.00 33.42 C ATOM 1172 O PRO A 76 -6.311 18.667 -23.725 1.00 1.33 O ATOM 1173 CB PRO A 76 -7.837 19.370 -21.346 1.00 24.03 C ATOM 1174 CG PRO A 76 -6.707 20.153 -20.698 1.00 10.34 C ATOM 1175 CD PRO A 76 -5.627 19.164 -20.289 1.00 71.25 C ATOM 0 HA PRO A 76 -8.018 17.219 -21.428 1.00 71.30 H new ATOM 0 HB2 PRO A 76 -8.172 19.854 -22.264 1.00 24.03 H new ATOM 0 HB3 PRO A 76 -8.701 19.310 -20.684 1.00 24.03 H new ATOM 0 HG2 PRO A 76 -6.306 20.890 -21.394 1.00 10.34 H new ATOM 0 HG3 PRO A 76 -7.072 20.701 -19.829 1.00 10.34 H new ATOM 0 HD2 PRO A 76 -4.664 19.425 -20.727 1.00 71.25 H new ATOM 0 HD3 PRO A 76 -5.492 19.150 -19.208 1.00 71.25 H new ATOM 1183 N GLY A 77 -7.270 16.622 -23.619 1.00 72.13 N ATOM 1184 CA GLY A 77 -6.985 16.294 -25.005 1.00 33.14 C ATOM 1185 C GLY A 77 -6.235 14.964 -25.111 1.00 34.12 C ATOM 1186 O GLY A 77 -5.907 14.517 -26.209 1.00 30.24 O ATOM 0 H GLY A 77 -7.762 15.894 -23.101 1.00 72.13 H new ATOM 0 HA2 GLY A 77 -7.917 16.236 -25.568 1.00 33.14 H new ATOM 0 HA3 GLY A 77 -6.390 17.088 -25.455 1.00 33.14 H new ATOM 1190 N THR A 78 -5.985 14.368 -23.955 1.00 72.54 N ATOM 1191 CA THR A 78 -5.280 13.099 -23.903 1.00 22.21 C ATOM 1192 C THR A 78 -6.152 11.981 -24.479 1.00 2.52 C ATOM 1193 O THR A 78 -7.298 11.809 -24.066 1.00 4.33 O ATOM 1194 CB THR A 78 -4.855 12.853 -22.454 1.00 14.31 C ATOM 1195 OG1 THR A 78 -4.386 11.507 -22.454 1.00 2.22 O ATOM 1196 CG2 THR A 78 -6.042 12.834 -21.490 1.00 64.23 C ATOM 0 H THR A 78 -6.258 14.741 -23.046 1.00 72.54 H new ATOM 0 HA THR A 78 -4.382 13.119 -24.521 1.00 22.21 H new ATOM 0 HB THR A 78 -4.151 13.626 -22.146 1.00 14.31 H new ATOM 0 HG1 THR A 78 -3.636 11.422 -21.829 1.00 2.22 H new ATOM 0 HG21 THR A 78 -5.684 12.656 -20.476 1.00 64.23 H new ATOM 0 HG22 THR A 78 -6.558 13.793 -21.529 1.00 64.23 H new ATOM 0 HG23 THR A 78 -6.731 12.039 -21.777 1.00 64.23 H new ATOM 1204 N LYS A 79 -5.576 11.251 -25.422 1.00 44.33 N ATOM 1205 CA LYS A 79 -6.286 10.155 -26.058 1.00 42.52 C ATOM 1206 C LYS A 79 -6.487 9.027 -25.044 1.00 41.14 C ATOM 1207 O LYS A 79 -7.307 8.135 -25.257 1.00 0.42 O ATOM 1208 CB LYS A 79 -5.562 9.715 -27.332 1.00 10.55 C ATOM 1209 CG LYS A 79 -4.241 9.018 -26.999 1.00 62.22 C ATOM 1210 CD LYS A 79 -3.437 8.731 -28.269 1.00 44.22 C ATOM 1211 CE LYS A 79 -2.520 9.905 -28.615 1.00 74.45 C ATOM 1212 NZ LYS A 79 -1.555 9.517 -29.667 1.00 73.00 N1+ ATOM 0 H LYS A 79 -4.625 11.397 -25.761 1.00 44.33 H new ATOM 0 HA LYS A 79 -7.277 10.477 -26.378 1.00 42.52 H new ATOM 0 HB2 LYS A 79 -6.200 9.040 -27.902 1.00 10.55 H new ATOM 0 HB3 LYS A 79 -5.371 10.582 -27.964 1.00 10.55 H new ATOM 0 HG2 LYS A 79 -3.655 9.644 -26.327 1.00 62.22 H new ATOM 0 HG3 LYS A 79 -4.441 8.085 -26.472 1.00 62.22 H new ATOM 0 HD2 LYS A 79 -2.842 7.829 -28.130 1.00 44.22 H new ATOM 0 HD3 LYS A 79 -4.117 8.540 -29.099 1.00 44.22 H new ATOM 0 HE2 LYS A 79 -3.116 10.752 -28.955 1.00 74.45 H new ATOM 0 HE3 LYS A 79 -1.984 10.230 -27.723 1.00 74.45 H new ATOM 0 HZ1 LYS A 79 -0.772 10.201 -29.689 1.00 73.00 H new ATOM 0 HZ2 LYS A 79 -1.180 8.569 -29.462 1.00 73.00 H new ATOM 0 HZ3 LYS A 79 -2.033 9.508 -30.591 1.00 73.00 H new ATOM 1225 N MET A 80 -5.725 9.103 -23.964 1.00 72.20 N ATOM 1226 CA MET A 80 -5.808 8.099 -22.916 1.00 50.41 C ATOM 1227 C MET A 80 -7.193 8.104 -22.263 1.00 72.11 C ATOM 1228 O MET A 80 -7.561 9.063 -21.588 1.00 14.12 O ATOM 1229 CB MET A 80 -4.742 8.377 -21.856 1.00 3.55 C ATOM 1230 CG MET A 80 -4.971 7.519 -20.609 1.00 30.15 C ATOM 1231 SD MET A 80 -3.610 7.719 -19.472 1.00 1.13 S ATOM 1232 CE MET A 80 -4.512 8.038 -17.965 1.00 62.42 C ATOM 0 H MET A 80 -5.046 9.845 -23.791 1.00 72.20 H new ATOM 0 HA MET A 80 -5.640 7.119 -23.362 1.00 50.41 H new ATOM 0 HB2 MET A 80 -3.753 8.171 -22.267 1.00 3.55 H new ATOM 0 HB3 MET A 80 -4.761 9.432 -21.584 1.00 3.55 H new ATOM 0 HG2 MET A 80 -5.905 7.807 -20.126 1.00 30.15 H new ATOM 0 HG3 MET A 80 -5.069 6.471 -20.892 1.00 30.15 H new ATOM 0 HE1 MET A 80 -3.830 7.994 -17.116 1.00 62.42 H new ATOM 0 HE2 MET A 80 -4.966 9.028 -18.015 1.00 62.42 H new ATOM 0 HE3 MET A 80 -5.293 7.287 -17.842 1.00 62.42 H new ATOM 1242 N ILE A 81 -7.920 7.020 -22.486 1.00 13.21 N ATOM 1243 CA ILE A 81 -9.255 6.886 -21.928 1.00 23.44 C ATOM 1244 C ILE A 81 -9.172 6.143 -20.593 1.00 45.24 C ATOM 1245 O ILE A 81 -8.916 4.940 -20.563 1.00 72.32 O ATOM 1246 CB ILE A 81 -10.197 6.231 -22.940 1.00 15.12 C ATOM 1247 CG1 ILE A 81 -10.521 7.188 -24.089 1.00 34.32 C ATOM 1248 CG2 ILE A 81 -11.462 5.708 -22.255 1.00 72.31 C ATOM 1249 CD1 ILE A 81 -11.122 8.493 -23.561 1.00 54.13 C ATOM 0 H ILE A 81 -7.610 6.226 -23.046 1.00 13.21 H new ATOM 0 HA ILE A 81 -9.682 7.867 -21.721 1.00 23.44 H new ATOM 0 HB ILE A 81 -9.686 5.371 -23.373 1.00 15.12 H new ATOM 0 HG12 ILE A 81 -9.614 7.403 -24.655 1.00 34.32 H new ATOM 0 HG13 ILE A 81 -11.221 6.713 -24.777 1.00 34.32 H new ATOM 0 HG21 ILE A 81 -12.114 5.247 -22.997 1.00 72.31 H new ATOM 0 HG22 ILE A 81 -11.189 4.968 -21.503 1.00 72.31 H new ATOM 0 HG23 ILE A 81 -11.985 6.536 -21.776 1.00 72.31 H new ATOM 0 HD11 ILE A 81 -11.343 9.156 -24.397 1.00 54.13 H new ATOM 0 HD12 ILE A 81 -12.041 8.276 -23.017 1.00 54.13 H new ATOM 0 HD13 ILE A 81 -10.410 8.977 -22.893 1.00 54.13 H new ATOM 1261 N PHE A 82 -9.397 6.888 -19.522 1.00 75.01 N ATOM 1262 CA PHE A 82 -9.351 6.315 -18.187 1.00 45.32 C ATOM 1263 C PHE A 82 -10.340 7.018 -17.255 1.00 15.33 C ATOM 1264 O PHE A 82 -10.174 8.196 -16.942 1.00 42.22 O ATOM 1265 CB PHE A 82 -7.931 6.527 -17.659 1.00 14.43 C ATOM 1266 CG PHE A 82 -7.548 5.587 -16.513 1.00 45.43 C ATOM 1267 CD1 PHE A 82 -7.455 4.249 -16.733 1.00 11.34 C ATOM 1268 CD2 PHE A 82 -7.301 6.092 -15.274 1.00 71.04 C ATOM 1269 CE1 PHE A 82 -7.099 3.378 -15.670 1.00 13.13 C ATOM 1270 CE2 PHE A 82 -6.945 5.220 -14.211 1.00 71.25 C ATOM 1271 CZ PHE A 82 -6.852 3.882 -14.432 1.00 22.42 C ATOM 0 H PHE A 82 -9.612 7.885 -19.551 1.00 75.01 H new ATOM 0 HA PHE A 82 -9.617 5.259 -18.225 1.00 45.32 H new ATOM 0 HB2 PHE A 82 -7.225 6.391 -18.478 1.00 14.43 H new ATOM 0 HB3 PHE A 82 -7.830 7.558 -17.319 1.00 14.43 H new ATOM 0 HD1 PHE A 82 -7.652 3.848 -17.716 1.00 11.34 H new ATOM 0 HD2 PHE A 82 -7.376 7.155 -15.099 1.00 71.04 H new ATOM 0 HE1 PHE A 82 -7.024 2.315 -15.845 1.00 13.13 H new ATOM 0 HE2 PHE A 82 -6.748 5.620 -13.227 1.00 71.25 H new ATOM 0 HZ PHE A 82 -6.582 3.219 -13.623 1.00 22.42 H new ATOM 1281 N VAL A 83 -11.347 6.265 -16.837 1.00 43.41 N ATOM 1282 CA VAL A 83 -12.362 6.801 -15.947 1.00 44.03 C ATOM 1283 C VAL A 83 -11.684 7.434 -14.729 1.00 4.21 C ATOM 1284 O VAL A 83 -12.166 8.432 -14.195 1.00 54.11 O ATOM 1285 CB VAL A 83 -13.361 5.704 -15.571 1.00 25.21 C ATOM 1286 CG1 VAL A 83 -14.222 5.311 -16.773 1.00 45.31 C ATOM 1287 CG2 VAL A 83 -12.642 4.484 -14.990 1.00 35.41 C ATOM 0 H VAL A 83 -11.481 5.288 -17.098 1.00 43.41 H new ATOM 0 HA VAL A 83 -12.932 7.585 -16.446 1.00 44.03 H new ATOM 0 HB VAL A 83 -14.022 6.102 -14.801 1.00 25.21 H new ATOM 0 HG11 VAL A 83 -14.923 4.530 -16.479 1.00 45.31 H new ATOM 0 HG12 VAL A 83 -14.775 6.182 -17.124 1.00 45.31 H new ATOM 0 HG13 VAL A 83 -13.582 4.941 -17.574 1.00 45.31 H new ATOM 0 HG21 VAL A 83 -13.374 3.719 -14.731 1.00 35.41 H new ATOM 0 HG22 VAL A 83 -11.947 4.085 -15.729 1.00 35.41 H new ATOM 0 HG23 VAL A 83 -12.092 4.777 -14.096 1.00 35.41 H new ATOM 1297 N GLY A 84 -10.577 6.829 -14.327 1.00 4.04 N ATOM 1298 CA GLY A 84 -9.828 7.321 -13.183 1.00 52.24 C ATOM 1299 C GLY A 84 -10.162 6.519 -11.923 1.00 70.24 C ATOM 1300 O GLY A 84 -11.229 5.913 -11.834 1.00 15.11 O ATOM 0 H GLY A 84 -10.180 6.002 -14.773 1.00 4.04 H new ATOM 0 HA2 GLY A 84 -8.759 7.255 -13.388 1.00 52.24 H new ATOM 0 HA3 GLY A 84 -10.057 8.374 -13.019 1.00 52.24 H new ATOM 1304 N ILE A 85 -9.232 6.544 -10.981 1.00 33.41 N ATOM 1305 CA ILE A 85 -9.413 5.827 -9.730 1.00 44.34 C ATOM 1306 C ILE A 85 -9.940 6.792 -8.666 1.00 34.42 C ATOM 1307 O ILE A 85 -9.513 7.945 -8.603 1.00 13.31 O ATOM 1308 CB ILE A 85 -8.121 5.114 -9.327 1.00 61.04 C ATOM 1309 CG1 ILE A 85 -7.761 4.020 -10.336 1.00 21.04 C ATOM 1310 CG2 ILE A 85 -8.216 4.570 -7.901 1.00 53.31 C ATOM 1311 CD1 ILE A 85 -6.259 3.737 -10.325 1.00 62.43 C ATOM 0 H ILE A 85 -8.350 7.050 -11.058 1.00 33.41 H new ATOM 0 HA ILE A 85 -10.159 5.041 -9.847 1.00 44.34 H new ATOM 0 HB ILE A 85 -7.311 5.843 -9.339 1.00 61.04 H new ATOM 0 HG12 ILE A 85 -8.308 3.108 -10.099 1.00 21.04 H new ATOM 0 HG13 ILE A 85 -8.070 4.326 -11.335 1.00 21.04 H new ATOM 0 HG21 ILE A 85 -7.284 4.068 -7.640 1.00 53.31 H new ATOM 0 HG22 ILE A 85 -8.391 5.393 -7.208 1.00 53.31 H new ATOM 0 HG23 ILE A 85 -9.041 3.860 -7.837 1.00 53.31 H new ATOM 0 HD11 ILE A 85 -6.031 2.956 -11.051 1.00 62.43 H new ATOM 0 HD12 ILE A 85 -5.716 4.645 -10.586 1.00 62.43 H new ATOM 0 HD13 ILE A 85 -5.958 3.407 -9.331 1.00 62.43 H new ATOM 1323 N LYS A 86 -10.859 6.287 -7.857 1.00 65.04 N ATOM 1324 CA LYS A 86 -11.448 7.091 -6.800 1.00 4.54 C ATOM 1325 C LYS A 86 -10.562 7.015 -5.554 1.00 23.40 C ATOM 1326 O LYS A 86 -9.853 7.967 -5.232 1.00 42.24 O ATOM 1327 CB LYS A 86 -12.898 6.669 -6.550 1.00 51.42 C ATOM 1328 CG LYS A 86 -13.680 6.595 -7.863 1.00 2.32 C ATOM 1329 CD LYS A 86 -14.817 5.577 -7.766 1.00 43.02 C ATOM 1330 CE LYS A 86 -15.685 5.603 -9.026 1.00 63.30 C ATOM 1331 NZ LYS A 86 -16.430 4.331 -9.169 1.00 13.13 N1+ ATOM 0 H LYS A 86 -11.210 5.331 -7.912 1.00 65.04 H new ATOM 0 HA LYS A 86 -11.492 8.139 -7.098 1.00 4.54 H new ATOM 0 HB2 LYS A 86 -12.918 5.698 -6.055 1.00 51.42 H new ATOM 0 HB3 LYS A 86 -13.377 7.380 -5.877 1.00 51.42 H new ATOM 0 HG2 LYS A 86 -14.086 7.577 -8.105 1.00 2.32 H new ATOM 0 HG3 LYS A 86 -13.008 6.319 -8.676 1.00 2.32 H new ATOM 0 HD2 LYS A 86 -14.404 4.578 -7.625 1.00 43.02 H new ATOM 0 HD3 LYS A 86 -15.431 5.795 -6.892 1.00 43.02 H new ATOM 0 HE2 LYS A 86 -16.385 6.437 -8.976 1.00 63.30 H new ATOM 0 HE3 LYS A 86 -15.058 5.765 -9.903 1.00 63.30 H new ATOM 0 HZ1 LYS A 86 -17.014 4.365 -10.029 1.00 13.13 H new ATOM 0 HZ2 LYS A 86 -15.758 3.541 -9.239 1.00 13.13 H new ATOM 0 HZ3 LYS A 86 -17.042 4.192 -8.340 1.00 13.13 H new ATOM 1344 N LYS A 87 -10.633 5.872 -4.886 1.00 14.22 N ATOM 1345 CA LYS A 87 -9.847 5.659 -3.683 1.00 74.32 C ATOM 1346 C LYS A 87 -8.414 6.140 -3.923 1.00 52.11 C ATOM 1347 O LYS A 87 -7.899 6.039 -5.036 1.00 61.33 O ATOM 1348 CB LYS A 87 -9.938 4.199 -3.234 1.00 24.34 C ATOM 1349 CG LYS A 87 -11.201 3.959 -2.405 1.00 3.32 C ATOM 1350 CD LYS A 87 -12.402 3.667 -3.308 1.00 34.24 C ATOM 1351 CE LYS A 87 -13.530 2.998 -2.521 1.00 64.11 C ATOM 1352 NZ LYS A 87 -14.292 4.005 -1.749 1.00 73.24 N1+ ATOM 0 H LYS A 87 -11.223 5.085 -5.155 1.00 14.22 H new ATOM 0 HA LYS A 87 -10.248 6.248 -2.858 1.00 74.32 H new ATOM 0 HB2 LYS A 87 -9.942 3.546 -4.107 1.00 24.34 H new ATOM 0 HB3 LYS A 87 -9.058 3.940 -2.646 1.00 24.34 H new ATOM 0 HG2 LYS A 87 -11.041 3.122 -1.725 1.00 3.32 H new ATOM 0 HG3 LYS A 87 -11.408 4.834 -1.790 1.00 3.32 H new ATOM 0 HD2 LYS A 87 -12.763 4.596 -3.750 1.00 34.24 H new ATOM 0 HD3 LYS A 87 -12.095 3.021 -4.130 1.00 34.24 H new ATOM 0 HE2 LYS A 87 -14.198 2.474 -3.205 1.00 64.11 H new ATOM 0 HE3 LYS A 87 -13.116 2.250 -1.845 1.00 64.11 H new ATOM 0 HZ1 LYS A 87 -15.054 3.534 -1.221 1.00 73.24 H new ATOM 0 HZ2 LYS A 87 -13.655 4.486 -1.083 1.00 73.24 H new ATOM 0 HZ3 LYS A 87 -14.703 4.703 -2.401 1.00 73.24 H new ATOM 1365 N LYS A 88 -7.810 6.653 -2.861 1.00 3.10 N ATOM 1366 CA LYS A 88 -6.447 7.150 -2.943 1.00 50.44 C ATOM 1367 C LYS A 88 -5.472 5.982 -2.778 1.00 62.35 C ATOM 1368 O LYS A 88 -4.459 5.912 -3.472 1.00 5.43 O ATOM 1369 CB LYS A 88 -6.228 8.281 -1.935 1.00 32.15 C ATOM 1370 CG LYS A 88 -4.756 8.699 -1.892 1.00 53.14 C ATOM 1371 CD LYS A 88 -3.974 7.847 -0.893 1.00 21.14 C ATOM 1372 CE LYS A 88 -2.777 8.619 -0.334 1.00 11.43 C ATOM 1373 NZ LYS A 88 -3.228 9.657 0.619 1.00 32.04 N1+ ATOM 0 H LYS A 88 -8.239 6.735 -1.939 1.00 3.10 H new ATOM 0 HA LYS A 88 -6.259 7.587 -3.924 1.00 50.44 H new ATOM 0 HB2 LYS A 88 -6.845 9.138 -2.204 1.00 32.15 H new ATOM 0 HB3 LYS A 88 -6.547 7.957 -0.944 1.00 32.15 H new ATOM 0 HG2 LYS A 88 -4.316 8.598 -2.884 1.00 53.14 H new ATOM 0 HG3 LYS A 88 -4.681 9.751 -1.616 1.00 53.14 H new ATOM 0 HD2 LYS A 88 -4.629 7.544 -0.077 1.00 21.14 H new ATOM 0 HD3 LYS A 88 -3.628 6.935 -1.380 1.00 21.14 H new ATOM 0 HE2 LYS A 88 -2.094 7.931 0.165 1.00 11.43 H new ATOM 0 HE3 LYS A 88 -2.223 9.083 -1.150 1.00 11.43 H new ATOM 0 HZ1 LYS A 88 -2.430 9.947 1.220 1.00 32.04 H new ATOM 0 HZ2 LYS A 88 -3.582 10.481 0.093 1.00 32.04 H new ATOM 0 HZ3 LYS A 88 -3.989 9.274 1.215 1.00 32.04 H new ATOM 1386 N GLU A 89 -5.813 5.094 -1.856 1.00 24.00 N ATOM 1387 CA GLU A 89 -4.981 3.932 -1.592 1.00 53.30 C ATOM 1388 C GLU A 89 -4.759 3.135 -2.878 1.00 33.12 C ATOM 1389 O GLU A 89 -3.632 2.753 -3.190 1.00 21.33 O ATOM 1390 CB GLU A 89 -5.597 3.054 -0.501 1.00 23.22 C ATOM 1391 CG GLU A 89 -5.338 3.641 0.887 1.00 22.23 C ATOM 1392 CD GLU A 89 -6.155 2.909 1.954 1.00 40.42 C ATOM 1393 OE1 GLU A 89 -6.586 1.768 1.728 1.00 70.43 O ATOM 1394 OE2 GLU A 89 -6.335 3.565 3.050 1.00 40.44 O1- ATOM 0 H GLU A 89 -6.654 5.156 -1.282 1.00 24.00 H new ATOM 0 HA GLU A 89 -4.012 4.277 -1.231 1.00 53.30 H new ATOM 0 HB2 GLU A 89 -6.670 2.962 -0.666 1.00 23.22 H new ATOM 0 HB3 GLU A 89 -5.179 2.049 -0.559 1.00 23.22 H new ATOM 0 HG2 GLU A 89 -4.276 3.569 1.124 1.00 22.23 H new ATOM 0 HG3 GLU A 89 -5.594 4.700 0.891 1.00 22.23 H new ATOM 1402 N GLU A 90 -5.852 2.906 -3.591 1.00 72.24 N ATOM 1403 CA GLU A 90 -5.791 2.161 -4.837 1.00 0.45 C ATOM 1404 C GLU A 90 -4.728 2.759 -5.762 1.00 42.01 C ATOM 1405 O GLU A 90 -4.038 2.030 -6.473 1.00 73.10 O ATOM 1406 CB GLU A 90 -7.157 2.126 -5.524 1.00 22.42 C ATOM 1407 CG GLU A 90 -7.984 0.932 -5.041 1.00 43.23 C ATOM 1408 CD GLU A 90 -8.684 1.248 -3.718 1.00 20.55 C ATOM 1409 OE1 GLU A 90 -8.038 1.726 -2.773 1.00 5.43 O ATOM 1410 OE2 GLU A 90 -9.946 0.982 -3.692 1.00 12.21 O1- ATOM 0 H GLU A 90 -6.785 3.223 -3.329 1.00 72.24 H new ATOM 0 HA GLU A 90 -5.510 1.133 -4.608 1.00 0.45 H new ATOM 0 HB2 GLU A 90 -7.695 3.052 -5.319 1.00 22.42 H new ATOM 0 HB3 GLU A 90 -7.023 2.067 -6.604 1.00 22.42 H new ATOM 0 HG2 GLU A 90 -8.726 0.670 -5.795 1.00 43.23 H new ATOM 0 HG3 GLU A 90 -7.337 0.064 -4.916 1.00 43.23 H new ATOM 1418 N ARG A 91 -4.631 4.079 -5.722 1.00 31.04 N ATOM 1419 CA ARG A 91 -3.664 4.783 -6.547 1.00 55.13 C ATOM 1420 C ARG A 91 -2.273 4.711 -5.914 1.00 34.33 C ATOM 1421 O ARG A 91 -1.269 4.622 -6.620 1.00 24.42 O ATOM 1422 CB ARG A 91 -4.059 6.250 -6.729 1.00 21.11 C ATOM 1423 CG ARG A 91 -5.166 6.394 -7.774 1.00 71.31 C ATOM 1424 CD ARG A 91 -5.258 7.836 -8.280 1.00 2.23 C ATOM 1425 NE ARG A 91 -5.068 8.780 -7.157 1.00 24.12 N ATOM 1426 CZ ARG A 91 -6.051 9.160 -6.312 1.00 72.21 C ATOM 1427 NH1 ARG A 91 -7.305 8.678 -6.460 1.00 52.41 N ATOM 1428 NH2 ARG A 91 -5.770 10.009 -5.342 1.00 72.51 N1+ ATOM 0 H ARG A 91 -5.206 4.680 -5.131 1.00 31.04 H new ATOM 0 HA ARG A 91 -3.648 4.299 -7.524 1.00 55.13 H new ATOM 0 HB2 ARG A 91 -4.397 6.660 -5.777 1.00 21.11 H new ATOM 0 HB3 ARG A 91 -3.188 6.830 -7.035 1.00 21.11 H new ATOM 0 HG2 ARG A 91 -4.971 5.723 -8.611 1.00 71.31 H new ATOM 0 HG3 ARG A 91 -6.121 6.095 -7.341 1.00 71.31 H new ATOM 0 HD2 ARG A 91 -4.501 8.011 -9.045 1.00 2.23 H new ATOM 0 HD3 ARG A 91 -6.228 8.005 -8.747 1.00 2.23 H new ATOM 0 HE ARG A 91 -4.136 9.168 -7.012 1.00 24.12 H new ATOM 0 HH11 ARG A 91 -7.514 8.023 -7.213 1.00 52.41 H new ATOM 0 HH12 ARG A 91 -8.042 8.969 -5.818 1.00 52.41 H new ATOM 0 HH21 ARG A 91 -4.821 10.369 -5.238 1.00 72.51 H new ATOM 0 HH22 ARG A 91 -6.501 10.305 -4.696 1.00 72.51 H new ATOM 1441 N ALA A 92 -2.257 4.750 -4.591 1.00 44.03 N ATOM 1442 CA ALA A 92 -1.006 4.690 -3.854 1.00 4.24 C ATOM 1443 C ALA A 92 -0.360 3.320 -4.066 1.00 44.10 C ATOM 1444 O ALA A 92 0.844 3.161 -3.872 1.00 25.42 O ATOM 1445 CB ALA A 92 -1.268 4.989 -2.377 1.00 24.15 C ATOM 0 H ALA A 92 -3.091 4.823 -4.009 1.00 44.03 H new ATOM 0 HA ALA A 92 -0.309 5.444 -4.220 1.00 4.24 H new ATOM 0 HB1 ALA A 92 -0.329 4.944 -1.825 1.00 24.15 H new ATOM 0 HB2 ALA A 92 -1.700 5.985 -2.278 1.00 24.15 H new ATOM 0 HB3 ALA A 92 -1.962 4.251 -1.974 1.00 24.15 H new ATOM 1451 N ASP A 93 -1.189 2.365 -4.462 1.00 13.32 N ATOM 1452 CA ASP A 93 -0.713 1.013 -4.702 1.00 41.32 C ATOM 1453 C ASP A 93 -0.265 0.887 -6.160 1.00 30.23 C ATOM 1454 O ASP A 93 0.861 0.476 -6.433 1.00 20.11 O ATOM 1455 CB ASP A 93 -1.822 -0.012 -4.457 1.00 51.12 C ATOM 1456 CG ASP A 93 -2.376 -0.038 -3.032 1.00 14.42 C ATOM 1457 OD1 ASP A 93 -2.058 0.832 -2.207 1.00 11.21 O ATOM 1458 OD2 ASP A 93 -3.178 -1.016 -2.776 1.00 61.21 O1- ATOM 0 H ASP A 93 -2.187 2.501 -4.623 1.00 13.32 H new ATOM 0 HA ASP A 93 0.114 0.819 -4.019 1.00 41.32 H new ATOM 0 HB2 ASP A 93 -2.642 0.191 -5.146 1.00 51.12 H new ATOM 0 HB3 ASP A 93 -1.440 -1.003 -4.700 1.00 51.12 H new ATOM 1464 N LEU A 94 -1.171 1.247 -7.057 1.00 1.20 N ATOM 1465 CA LEU A 94 -0.883 1.178 -8.480 1.00 74.05 C ATOM 1466 C LEU A 94 0.425 1.917 -8.767 1.00 42.32 C ATOM 1467 O LEU A 94 1.207 1.496 -9.619 1.00 60.31 O ATOM 1468 CB LEU A 94 -2.072 1.695 -9.292 1.00 54.11 C ATOM 1469 CG LEU A 94 -1.961 1.547 -10.811 1.00 72.20 C ATOM 1470 CD1 LEU A 94 -1.690 0.093 -11.202 1.00 35.13 C ATOM 1471 CD2 LEU A 94 -3.204 2.106 -11.508 1.00 30.44 C ATOM 0 H LEU A 94 -2.105 1.587 -6.826 1.00 1.20 H new ATOM 0 HA LEU A 94 -0.740 0.143 -8.791 1.00 74.05 H new ATOM 0 HB2 LEU A 94 -2.969 1.171 -8.960 1.00 54.11 H new ATOM 0 HB3 LEU A 94 -2.215 2.750 -9.059 1.00 54.11 H new ATOM 0 HG LEU A 94 -1.109 2.136 -11.150 1.00 72.20 H new ATOM 0 HD11 LEU A 94 -1.616 0.016 -12.287 1.00 35.13 H new ATOM 0 HD12 LEU A 94 -0.755 -0.237 -10.750 1.00 35.13 H new ATOM 0 HD13 LEU A 94 -2.506 -0.537 -10.849 1.00 35.13 H new ATOM 0 HD21 LEU A 94 -3.100 1.989 -12.587 1.00 30.44 H new ATOM 0 HD22 LEU A 94 -4.087 1.564 -11.168 1.00 30.44 H new ATOM 0 HD23 LEU A 94 -3.312 3.163 -11.267 1.00 30.44 H new ATOM 1483 N ILE A 95 0.625 3.007 -8.039 1.00 14.42 N ATOM 1484 CA ILE A 95 1.825 3.808 -8.205 1.00 64.13 C ATOM 1485 C ILE A 95 3.018 3.065 -7.598 1.00 4.02 C ATOM 1486 O ILE A 95 4.047 2.898 -8.250 1.00 25.25 O ATOM 1487 CB ILE A 95 1.616 5.210 -7.630 1.00 34.32 C ATOM 1488 CG1 ILE A 95 0.578 5.987 -8.442 1.00 4.41 C ATOM 1489 CG2 ILE A 95 2.945 5.964 -7.528 1.00 33.12 C ATOM 1490 CD1 ILE A 95 0.249 7.324 -7.776 1.00 42.01 C ATOM 0 H ILE A 95 -0.025 3.353 -7.333 1.00 14.42 H new ATOM 0 HA ILE A 95 2.044 3.952 -9.263 1.00 64.13 H new ATOM 0 HB ILE A 95 1.223 5.109 -6.618 1.00 34.32 H new ATOM 0 HG12 ILE A 95 0.956 6.162 -9.449 1.00 4.41 H new ATOM 0 HG13 ILE A 95 -0.330 5.393 -8.541 1.00 4.41 H new ATOM 0 HG21 ILE A 95 2.769 6.958 -7.116 1.00 33.12 H new ATOM 0 HG22 ILE A 95 3.625 5.416 -6.875 1.00 33.12 H new ATOM 0 HG23 ILE A 95 3.389 6.055 -8.519 1.00 33.12 H new ATOM 0 HD11 ILE A 95 -0.491 7.856 -8.374 1.00 42.01 H new ATOM 0 HD12 ILE A 95 -0.151 7.145 -6.778 1.00 42.01 H new ATOM 0 HD13 ILE A 95 1.155 7.926 -7.701 1.00 42.01 H new ATOM 1502 N ALA A 96 2.838 2.640 -6.356 1.00 33.14 N ATOM 1503 CA ALA A 96 3.885 1.919 -5.653 1.00 12.15 C ATOM 1504 C ALA A 96 4.527 0.905 -6.603 1.00 53.11 C ATOM 1505 O ALA A 96 5.726 0.968 -6.865 1.00 25.00 O ATOM 1506 CB ALA A 96 3.300 1.258 -4.403 1.00 44.52 C ATOM 0 H ALA A 96 1.983 2.781 -5.819 1.00 33.14 H new ATOM 0 HA ALA A 96 4.667 2.603 -5.324 1.00 12.15 H new ATOM 0 HB1 ALA A 96 4.086 0.717 -3.876 1.00 44.52 H new ATOM 0 HB2 ALA A 96 2.884 2.023 -3.748 1.00 44.52 H new ATOM 0 HB3 ALA A 96 2.513 0.562 -4.694 1.00 44.52 H new ATOM 1512 N TYR A 97 3.698 -0.004 -7.094 1.00 1.44 N ATOM 1513 CA TYR A 97 4.168 -1.030 -8.009 1.00 62.31 C ATOM 1514 C TYR A 97 5.124 -0.440 -9.049 1.00 21.40 C ATOM 1515 O TYR A 97 6.187 -1.001 -9.309 1.00 22.13 O ATOM 1516 CB TYR A 97 2.924 -1.564 -8.720 1.00 54.22 C ATOM 1517 CG TYR A 97 3.212 -2.211 -10.076 1.00 33.23 C ATOM 1518 CD1 TYR A 97 3.929 -3.388 -10.141 1.00 70.44 C ATOM 1519 CD2 TYR A 97 2.756 -1.616 -11.235 1.00 73.34 C ATOM 1520 CE1 TYR A 97 4.200 -3.997 -11.419 1.00 61.32 C ATOM 1521 CE2 TYR A 97 3.026 -2.225 -12.512 1.00 72.22 C ATOM 1522 CZ TYR A 97 3.736 -3.385 -12.541 1.00 14.22 C ATOM 1523 OH TYR A 97 3.992 -3.960 -13.747 1.00 3.20 O ATOM 0 H TYR A 97 2.703 -0.051 -6.875 1.00 1.44 H new ATOM 0 HA TYR A 97 4.706 -1.809 -7.469 1.00 62.31 H new ATOM 0 HB2 TYR A 97 2.436 -2.296 -8.076 1.00 54.22 H new ATOM 0 HB3 TYR A 97 2.219 -0.745 -8.862 1.00 54.22 H new ATOM 0 HD1 TYR A 97 4.287 -3.853 -9.234 1.00 70.44 H new ATOM 0 HD2 TYR A 97 2.197 -0.694 -11.184 1.00 73.34 H new ATOM 0 HE1 TYR A 97 4.759 -4.919 -11.484 1.00 61.32 H new ATOM 0 HE2 TYR A 97 2.673 -1.771 -13.426 1.00 72.22 H new ATOM 0 HH TYR A 97 3.160 -4.028 -14.260 1.00 3.20 H new ATOM 1533 N LEU A 98 4.708 0.683 -9.616 1.00 55.30 N ATOM 1534 CA LEU A 98 5.513 1.355 -10.622 1.00 10.43 C ATOM 1535 C LEU A 98 6.877 1.708 -10.026 1.00 50.54 C ATOM 1536 O LEU A 98 7.901 1.587 -10.697 1.00 71.33 O ATOM 1537 CB LEU A 98 4.761 2.560 -11.192 1.00 25.13 C ATOM 1538 CG LEU A 98 3.392 2.266 -11.809 1.00 4.11 C ATOM 1539 CD1 LEU A 98 2.573 3.549 -11.963 1.00 43.25 C ATOM 1540 CD2 LEU A 98 3.537 1.516 -13.134 1.00 11.03 C ATOM 0 H LEU A 98 3.825 1.144 -9.398 1.00 55.30 H new ATOM 0 HA LEU A 98 5.696 0.692 -11.468 1.00 10.43 H new ATOM 0 HB2 LEU A 98 4.628 3.291 -10.394 1.00 25.13 H new ATOM 0 HB3 LEU A 98 5.387 3.028 -11.952 1.00 25.13 H new ATOM 0 HG LEU A 98 2.844 1.614 -11.129 1.00 4.11 H new ATOM 0 HD11 LEU A 98 1.605 3.312 -12.404 1.00 43.25 H new ATOM 0 HD12 LEU A 98 2.424 4.005 -10.984 1.00 43.25 H new ATOM 0 HD13 LEU A 98 3.106 4.245 -12.611 1.00 43.25 H new ATOM 0 HD21 LEU A 98 2.549 1.320 -13.551 1.00 11.03 H new ATOM 0 HD22 LEU A 98 4.112 2.122 -13.834 1.00 11.03 H new ATOM 0 HD23 LEU A 98 4.053 0.571 -12.963 1.00 11.03 H new ATOM 1552 N LYS A 99 6.847 2.136 -8.772 1.00 73.11 N ATOM 1553 CA LYS A 99 8.069 2.506 -8.079 1.00 1.31 C ATOM 1554 C LYS A 99 8.948 1.266 -7.905 1.00 71.25 C ATOM 1555 O LYS A 99 10.119 1.376 -7.544 1.00 53.02 O ATOM 1556 CB LYS A 99 7.743 3.218 -6.765 1.00 31.34 C ATOM 1557 CG LYS A 99 7.612 4.728 -6.977 1.00 15.41 C ATOM 1558 CD LYS A 99 6.306 5.069 -7.696 1.00 1.10 C ATOM 1559 CE LYS A 99 5.996 6.564 -7.591 1.00 13.50 C ATOM 1560 NZ LYS A 99 7.233 7.362 -7.740 1.00 12.44 N1+ ATOM 0 H LYS A 99 5.996 2.235 -8.219 1.00 73.11 H new ATOM 0 HA LYS A 99 8.641 3.221 -8.670 1.00 1.31 H new ATOM 0 HB2 LYS A 99 6.814 2.823 -6.354 1.00 31.34 H new ATOM 0 HB3 LYS A 99 8.526 3.016 -6.034 1.00 31.34 H new ATOM 0 HG2 LYS A 99 7.645 5.238 -6.014 1.00 15.41 H new ATOM 0 HG3 LYS A 99 8.458 5.092 -7.560 1.00 15.41 H new ATOM 0 HD2 LYS A 99 6.379 4.782 -8.745 1.00 1.10 H new ATOM 0 HD3 LYS A 99 5.488 4.493 -7.264 1.00 1.10 H new ATOM 0 HE2 LYS A 99 5.279 6.847 -8.361 1.00 13.50 H new ATOM 0 HE3 LYS A 99 5.532 6.778 -6.628 1.00 13.50 H new ATOM 0 HZ1 LYS A 99 7.024 8.231 -8.271 1.00 12.44 H new ATOM 0 HZ2 LYS A 99 7.601 7.611 -6.800 1.00 12.44 H new ATOM 0 HZ3 LYS A 99 7.945 6.805 -8.254 1.00 12.44 H new ATOM 1573 N LYS A 100 8.349 0.114 -8.169 1.00 63.15 N ATOM 1574 CA LYS A 100 9.063 -1.146 -8.047 1.00 72.41 C ATOM 1575 C LYS A 100 9.155 -1.810 -9.423 1.00 64.54 C ATOM 1576 O LYS A 100 9.836 -2.823 -9.582 1.00 30.00 O ATOM 1577 CB LYS A 100 8.413 -2.029 -6.980 1.00 4.54 C ATOM 1578 CG LYS A 100 8.276 -1.276 -5.655 1.00 42.24 C ATOM 1579 CD LYS A 100 9.650 -0.973 -5.052 1.00 15.32 C ATOM 1580 CE LYS A 100 9.513 -0.257 -3.707 1.00 64.41 C ATOM 1581 NZ LYS A 100 9.380 -1.240 -2.608 1.00 13.11 N1+ ATOM 0 H LYS A 100 7.377 0.027 -8.467 1.00 63.15 H new ATOM 0 HA LYS A 100 10.084 -0.974 -7.706 1.00 72.41 H new ATOM 0 HB2 LYS A 100 7.430 -2.354 -7.321 1.00 4.54 H new ATOM 0 HB3 LYS A 100 9.012 -2.927 -6.832 1.00 4.54 H new ATOM 0 HG2 LYS A 100 7.732 -0.345 -5.816 1.00 42.24 H new ATOM 0 HG3 LYS A 100 7.690 -1.870 -4.954 1.00 42.24 H new ATOM 0 HD2 LYS A 100 10.205 -1.901 -4.919 1.00 15.32 H new ATOM 0 HD3 LYS A 100 10.225 -0.354 -5.741 1.00 15.32 H new ATOM 0 HE2 LYS A 100 10.384 0.375 -3.534 1.00 64.41 H new ATOM 0 HE3 LYS A 100 8.642 0.398 -3.724 1.00 64.41 H new ATOM 0 HZ1 LYS A 100 9.288 -0.738 -1.702 1.00 13.11 H new ATOM 0 HZ2 LYS A 100 8.535 -1.826 -2.766 1.00 13.11 H new ATOM 0 HZ3 LYS A 100 10.223 -1.848 -2.582 1.00 13.11 H new ATOM 1594 N ALA A 101 8.461 -1.214 -10.380 1.00 71.41 N ATOM 1595 CA ALA A 101 8.456 -1.736 -11.737 1.00 62.32 C ATOM 1596 C ALA A 101 9.362 -0.870 -12.614 1.00 15.30 C ATOM 1597 O ALA A 101 10.475 -1.273 -12.950 1.00 73.54 O ATOM 1598 CB ALA A 101 7.019 -1.790 -12.257 1.00 63.13 C ATOM 0 H ALA A 101 7.898 -0.375 -10.244 1.00 71.41 H new ATOM 0 HA ALA A 101 8.849 -2.752 -11.760 1.00 62.32 H new ATOM 0 HB1 ALA A 101 7.015 -2.181 -13.274 1.00 63.13 H new ATOM 0 HB2 ALA A 101 6.424 -2.440 -11.616 1.00 63.13 H new ATOM 0 HB3 ALA A 101 6.592 -0.787 -12.252 1.00 63.13 H new ATOM 1604 N THR A 102 8.852 0.302 -12.961 1.00 2.02 N ATOM 1605 CA THR A 102 9.602 1.229 -13.793 1.00 71.34 C ATOM 1606 C THR A 102 10.891 1.654 -13.089 1.00 12.43 C ATOM 1607 O THR A 102 11.779 2.235 -13.710 1.00 41.24 O ATOM 1608 CB THR A 102 8.683 2.401 -14.142 1.00 15.35 C ATOM 1609 OG1 THR A 102 9.572 3.412 -14.608 1.00 54.52 O ATOM 1610 CG2 THR A 102 8.030 3.021 -12.903 1.00 62.44 C ATOM 0 H THR A 102 7.928 0.632 -12.681 1.00 2.02 H new ATOM 0 HA THR A 102 9.919 0.759 -14.724 1.00 71.34 H new ATOM 0 HB THR A 102 7.909 2.063 -14.831 1.00 15.35 H new ATOM 0 HG1 THR A 102 10.482 3.052 -14.652 1.00 54.52 H new ATOM 0 HG21 THR A 102 7.388 3.848 -13.206 1.00 62.44 H new ATOM 0 HG22 THR A 102 7.433 2.267 -12.391 1.00 62.44 H new ATOM 0 HG23 THR A 102 8.804 3.390 -12.230 1.00 62.44 H new ATOM 1618 N ASN A 103 10.952 1.350 -11.800 1.00 4.21 N ATOM 1619 CA ASN A 103 12.119 1.694 -11.005 1.00 22.31 C ATOM 1620 C ASN A 103 13.210 0.646 -11.227 1.00 72.30 C ATOM 1621 O ASN A 103 14.393 0.926 -11.039 1.00 23.40 O ATOM 1622 CB ASN A 103 11.780 1.716 -9.513 1.00 0.14 C ATOM 1623 CG ASN A 103 12.981 2.179 -8.685 1.00 54.24 C ATOM 1624 OD1 ASN A 103 13.397 1.539 -7.733 1.00 3.22 O ATOM 1625 ND2 ASN A 103 13.513 3.326 -9.099 1.00 60.01 N ATOM 0 H ASN A 103 10.213 0.870 -11.287 1.00 4.21 H new ATOM 0 HA ASN A 103 12.458 2.683 -11.313 1.00 22.31 H new ATOM 0 HB2 ASN A 103 10.935 2.382 -9.338 1.00 0.14 H new ATOM 0 HB3 ASN A 103 11.474 0.721 -9.191 1.00 0.14 H new ATOM 0 HD21 ASN A 103 14.318 3.720 -8.612 1.00 60.01 H new ATOM 0 HD22 ASN A 103 13.116 3.811 -9.903 1.00 60.01 H new ATOM 1632 N GLU A 104 12.774 -0.540 -11.624 1.00 33.11 N ATOM 1633 CA GLU A 104 13.699 -1.633 -11.875 1.00 43.24 C ATOM 1634 C GLU A 104 14.359 -1.467 -13.245 1.00 2.51 C ATOM 1635 O GLU A 104 14.884 -2.427 -13.806 1.00 22.34 O ATOM 1636 CB GLU A 104 12.994 -2.985 -11.766 1.00 32.13 C ATOM 1637 CG GLU A 104 12.767 -3.372 -10.303 1.00 20.34 C ATOM 1638 CD GLU A 104 14.097 -3.662 -9.603 1.00 3.30 C ATOM 1639 OE1 GLU A 104 14.553 -2.854 -8.780 1.00 3.03 O ATOM 1640 OE2 GLU A 104 14.658 -4.774 -9.938 1.00 64.02 O1- ATOM 0 H GLU A 104 11.792 -0.769 -11.778 1.00 33.11 H new ATOM 0 HA GLU A 104 14.478 -1.605 -11.113 1.00 43.24 H new ATOM 0 HB2 GLU A 104 12.037 -2.943 -12.287 1.00 32.13 H new ATOM 0 HB3 GLU A 104 13.592 -3.751 -12.259 1.00 32.13 H new ATOM 0 HG2 GLU A 104 12.247 -2.566 -9.786 1.00 20.34 H new ATOM 0 HG3 GLU A 104 12.124 -4.251 -10.250 1.00 20.34 H new TER 1648 GLU A 104 HETATM 1649 FE HEC A 500 -1.642 6.630 -19.952 1.00 71.04 FE HETATM 1650 CHA HEC A 500 -0.070 9.553 -20.926 1.00 72.53 C HETATM 1651 CHB HEC A 500 -0.344 6.977 -16.799 1.00 20.13 C HETATM 1652 CHC HEC A 500 -3.782 4.230 -18.980 1.00 71.13 C HETATM 1653 CHD HEC A 500 -2.506 6.085 -23.295 1.00 64.24 C HETATM 1654 NA HEC A 500 -0.487 8.051 -19.016 1.00 31.31 N HETATM 1655 C1A HEC A 500 0.027 9.149 -19.614 1.00 11.23 C HETATM 1656 C2A HEC A 500 0.831 9.843 -18.657 1.00 11.44 C HETATM 1657 C3A HEC A 500 0.787 9.129 -17.483 1.00 60.30 C HETATM 1658 C4A HEC A 500 -0.044 7.970 -17.729 1.00 22.22 C HETATM 1659 CMA HEC A 500 1.430 9.529 -16.180 1.00 33.41 C HETATM 1660 CAA HEC A 500 1.691 11.032 -18.978 1.00 41.22 C HETATM 1661 CBA HEC A 500 2.892 10.706 -19.870 1.00 51.34 C HETATM 1662 CGA HEC A 500 3.389 9.298 -19.583 1.00 30.41 C HETATM 1663 O1A HEC A 500 3.228 8.854 -18.428 1.00 2.34 O HETATM 1664 O2A HEC A 500 3.851 8.658 -20.554 1.00 70.54 O HETATM 1665 NB HEC A 500 -1.934 5.703 -18.227 1.00 12.31 N HETATM 1666 C1B HEC A 500 -1.272 5.964 -17.065 1.00 45.44 C HETATM 1667 C2B HEC A 500 -1.720 4.991 -16.101 1.00 54.04 C HETATM 1668 C3B HEC A 500 -2.786 4.318 -16.664 1.00 54.24 C HETATM 1669 C4B HEC A 500 -2.879 4.748 -18.041 1.00 43.12 C HETATM 1670 CMB HEC A 500 -1.109 4.758 -14.744 1.00 63.04 C HETATM 1671 CAB HEC A 500 -3.664 3.271 -16.012 1.00 62.05 C HETATM 1672 CBB HEC A 500 -4.023 3.533 -14.546 1.00 3.42 C HETATM 1673 NC HEC A 500 -2.899 5.342 -20.971 1.00 51.30 N HETATM 1674 C1C HEC A 500 -3.675 4.436 -20.350 1.00 22.43 C HETATM 1675 C2C HEC A 500 -4.336 3.649 -21.370 1.00 32.31 C HETATM 1676 C3C HEC A 500 -3.858 4.082 -22.588 1.00 23.12 C HETATM 1677 C4C HEC A 500 -3.043 5.248 -22.322 1.00 64.52 C HETATM 1678 CMC HEC A 500 -5.202 2.432 -21.140 1.00 61.32 C HETATM 1679 CAC HEC A 500 -4.045 3.420 -23.948 1.00 60.14 C HETATM 1680 CBC HEC A 500 -5.497 3.384 -24.439 1.00 75.24 C HETATM 1681 ND HEC A 500 -1.318 7.629 -21.783 1.00 1.32 N HETATM 1682 C1D HEC A 500 -1.740 7.206 -23.003 1.00 53.21 C HETATM 1683 C2D HEC A 500 -1.275 8.164 -23.980 1.00 41.41 C HETATM 1684 C3D HEC A 500 -0.639 9.167 -23.294 1.00 64.12 C HETATM 1685 C4D HEC A 500 -0.653 8.800 -21.908 1.00 4.05 C HETATM 1686 CMD HEC A 500 -1.478 8.114 -25.471 1.00 55.10 C HETATM 1687 CAD HEC A 500 -0.149 10.472 -23.872 1.00 73.33 C HETATM 1688 CBD HEC A 500 -1.300 11.457 -24.061 1.00 42.42 C HETATM 1689 CGD HEC A 500 -1.582 12.258 -22.807 1.00 43.31 C HETATM 1690 O1D HEC A 500 -1.358 13.485 -22.834 1.00 34.31 O HETATM 1691 O2D HEC A 500 -1.993 11.637 -21.807 1.00 23.53 O HETATM 0 HMD3 HEC A 500 -1.029 7.204 -25.869 1.00 55.10 H new HETATM 0 HMD2 HEC A 500 -2.545 8.119 -25.693 1.00 55.10 H new HETATM 0 HMD1 HEC A 500 -1.007 8.982 -25.932 1.00 55.10 H new HETATM 0 HMC3 HEC A 500 -4.618 1.659 -20.640 1.00 61.32 H new HETATM 0 HMC2 HEC A 500 -6.053 2.704 -20.516 1.00 61.32 H new HETATM 0 HMC1 HEC A 500 -5.560 2.054 -22.098 1.00 61.32 H new HETATM 0 HMB3 HEC A 500 -0.065 4.468 -14.860 1.00 63.04 H new HETATM 0 HMB2 HEC A 500 -1.168 5.674 -14.156 1.00 63.04 H new HETATM 0 HMB1 HEC A 500 -1.651 3.963 -14.232 1.00 63.04 H new HETATM 0 HMA3 HEC A 500 2.507 9.623 -16.320 1.00 33.41 H new HETATM 0 HMA2 HEC A 500 1.022 10.485 -15.851 1.00 33.41 H new HETATM 0 HMA1 HEC A 500 1.227 8.769 -15.426 1.00 33.41 H new HETATM 0 HBD2 HEC A 500 -1.062 12.138 -24.879 1.00 42.42 H new HETATM 0 HBD1 HEC A 500 -2.198 10.912 -24.351 1.00 42.42 H new HETATM 0 HBC3 HEC A 500 -6.108 2.828 -23.728 1.00 75.24 H new HETATM 0 HBC2 HEC A 500 -5.877 4.402 -24.526 1.00 75.24 H new HETATM 0 HBC1 HEC A 500 -5.540 2.897 -25.413 1.00 75.24 H new HETATM 0 HBB3 HEC A 500 -3.111 3.583 -13.951 1.00 3.42 H new HETATM 0 HBB2 HEC A 500 -4.560 4.478 -14.466 1.00 3.42 H new HETATM 0 HBB1 HEC A 500 -4.654 2.725 -14.176 1.00 3.42 H new HETATM 0 HBA2 HEC A 500 2.610 10.794 -20.919 1.00 51.34 H new HETATM 0 HBA1 HEC A 500 3.692 11.425 -19.694 1.00 51.34 H new HETATM 0 HAD2 HEC A 500 0.601 10.907 -23.211 1.00 73.33 H new HETATM 0 HAD1 HEC A 500 0.338 10.289 -24.830 1.00 73.33 H new HETATM 0 HAA2 HEC A 500 1.080 11.788 -19.471 1.00 41.22 H new HETATM 0 HAA1 HEC A 500 2.051 11.470 -18.047 1.00 41.22 H new HETATM 0 HHD HEC A 500 -2.697 5.848 -24.342 1.00 64.24 H new HETATM 0 HHC HEC A 500 -4.616 3.631 -18.614 1.00 71.13 H new HETATM 0 HHB HEC A 500 0.161 6.990 -15.833 1.00 20.13 H new HETATM 0 HHA HEC A 500 0.340 10.526 -21.197 1.00 72.53 H new HETATM 0 H2D HEC A 500 -2.108 12.260 -21.059 1.00 23.53 H new HETATM 0 H2A HEC A 500 4.725 8.285 -20.314 1.00 70.54 H new