USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 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 Set 1.1: A 7 THR OG1 : rot 170:sc= 0.34 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.00889 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -175:sc= 1.07 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.915 USER MOD Single : A 1 MET CE :methyl 152:sc= -0.22 (180deg=-0.593) USER MOD Single : A 1 MET N :NH3+ 154:sc= 1.71 (180deg=1.33) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -125:sc= 1.16 (180deg=-0.975!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -170:sc= 0.00794 USER MOD Single : A 25 ASN : amide:sc= -0.557 K(o=-0.56,f=-2.6!) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 1.19 (180deg=1.17) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0.12 (180deg=0.12) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 41 GLN : amide:sc= 0.289 K(o=0.29,f=-0.97) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.388 K(o=-0.39,f=-1.3) USER MOD Single : A 55 THR OG1 : rot -50:sc= 1.29 USER MOD Single : A 57 SER OG : rot -30:sc= 0.16 USER MOD Single : A 59 TYR OH : rot 100:sc= 0.814 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -140:sc= 0.144 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.188 -4.628 -4.259 1.00 0.78 N ATOM 2 CA MET A 1 12.809 -5.206 -2.951 1.00 0.70 C ATOM 3 C MET A 1 11.396 -5.656 -2.800 1.00 0.62 C ATOM 4 O MET A 1 10.498 -5.175 -3.491 1.00 0.68 O ATOM 5 CB MET A 1 13.256 -4.288 -1.801 1.00 0.75 C ATOM 6 CG MET A 1 12.460 -2.992 -1.635 1.00 0.79 C ATOM 7 SD MET A 1 12.968 -2.033 -0.177 1.00 1.10 S ATOM 8 CE MET A 1 11.371 -1.182 -0.025 1.00 0.84 C ATOM 0 H1 MET A 1 13.989 -3.977 -4.132 1.00 0.78 H new ATOM 0 H2 MET A 1 13.462 -5.392 -4.910 1.00 0.78 H new ATOM 0 H3 MET A 1 12.379 -4.108 -4.656 1.00 0.78 H new ATOM 0 HA MET A 1 13.359 -6.146 -2.903 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.197 -4.850 -0.869 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.304 -4.031 -1.953 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.583 -2.379 -2.528 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.399 -3.230 -1.556 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.200 -0.913 1.017 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.380 -0.279 -0.636 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.573 -1.842 -0.365 1.00 0.84 H new ATOM 20 N GLN A 2 11.082 -6.568 -1.863 1.00 0.59 N ATOM 21 CA GLN A 2 9.739 -7.050 -1.767 1.00 0.56 C ATOM 22 C GLN A 2 9.217 -6.413 -0.526 1.00 0.50 C ATOM 23 O GLN A 2 9.830 -6.479 0.538 1.00 0.60 O ATOM 24 CB GLN A 2 9.888 -8.558 -1.503 1.00 0.71 C ATOM 25 CG GLN A 2 10.691 -9.330 -2.552 1.00 1.15 C ATOM 26 CD GLN A 2 10.222 -10.778 -2.528 1.00 1.30 C ATOM 27 OE1 GLN A 2 10.717 -11.616 -1.777 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.259 -11.142 -3.417 1.00 1.72 N ATOM 0 H GLN A 2 11.737 -6.963 -1.189 1.00 0.59 H new ATOM 0 HA GLN A 2 9.107 -6.851 -2.632 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.364 -8.695 -0.532 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.893 -8.998 -1.435 1.00 0.71 H new ATOM 0 HG2 GLN A 2 10.542 -8.897 -3.541 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.758 -9.271 -2.336 1.00 1.15 H new ATOM 0 HE21 GLN A 2 8.850 -10.445 -4.039 1.00 1.72 H new ATOM 0 HE22 GLN A 2 8.946 -12.112 -3.461 1.00 1.72 H new ATOM 37 N ILE A 3 8.036 -5.784 -0.652 1.00 0.44 N ATOM 38 CA ILE A 3 7.246 -5.381 0.470 1.00 0.42 C ATOM 39 C ILE A 3 5.970 -6.146 0.520 1.00 0.40 C ATOM 40 O ILE A 3 5.495 -6.531 -0.549 1.00 0.50 O ATOM 41 CB ILE A 3 7.052 -3.893 0.508 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.315 -3.233 -0.670 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.405 -3.279 0.906 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.812 -1.797 -0.526 1.00 0.72 C ATOM 0 H ILE A 3 7.620 -5.550 -1.553 1.00 0.44 H new ATOM 0 HA ILE A 3 7.791 -5.627 1.381 1.00 0.42 H new ATOM 0 HB ILE A 3 6.301 -3.662 1.263 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.982 -3.262 -1.532 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.456 -3.859 -0.911 1.00 0.55 H new ATOM 0 HG21 ILE A 3 8.314 -2.194 0.947 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.702 -3.656 1.885 1.00 0.61 H new ATOM 0 HG23 ILE A 3 9.160 -3.552 0.168 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.317 -1.491 -1.448 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.105 -1.740 0.301 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.655 -1.134 -0.329 1.00 0.72 H new ATOM 56 N PHE A 4 5.366 -6.314 1.710 1.00 0.37 N ATOM 57 CA PHE A 4 4.087 -6.942 1.825 1.00 0.38 C ATOM 58 C PHE A 4 3.000 -5.971 2.138 1.00 0.39 C ATOM 59 O PHE A 4 3.194 -4.959 2.808 1.00 0.60 O ATOM 60 CB PHE A 4 4.173 -7.919 3.010 1.00 0.45 C ATOM 61 CG PHE A 4 5.226 -8.943 2.766 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.226 -9.707 1.622 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.138 -9.232 3.754 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.241 -10.610 1.413 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.201 -10.078 3.541 1.00 1.40 C ATOM 66 CZ PHE A 4 7.181 -10.833 2.391 1.00 0.85 C ATOM 0 H PHE A 4 5.767 -6.012 2.598 1.00 0.37 H new ATOM 0 HA PHE A 4 3.853 -7.423 0.875 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.396 -7.371 3.925 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.210 -8.407 3.157 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.435 -9.598 0.894 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.016 -8.780 4.727 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.300 -11.146 0.477 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.016 -10.147 4.246 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.915 -11.613 2.254 1.00 0.85 H new ATOM 76 N VAL A 5 1.778 -6.233 1.642 1.00 0.35 N ATOM 77 CA VAL A 5 0.581 -5.484 1.871 1.00 0.35 C ATOM 78 C VAL A 5 -0.447 -6.411 2.421 1.00 0.35 C ATOM 79 O VAL A 5 -0.672 -7.519 1.936 1.00 0.46 O ATOM 80 CB VAL A 5 0.108 -4.796 0.625 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.140 -3.982 1.006 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.280 -3.951 0.098 1.00 0.56 C ATOM 0 H VAL A 5 1.615 -7.034 1.032 1.00 0.35 H new ATOM 0 HA VAL A 5 0.776 -4.689 2.590 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.182 -5.473 -0.178 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.519 -3.463 0.125 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.908 -4.653 1.390 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.879 -3.253 1.773 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.975 -3.433 -0.811 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.570 -3.220 0.853 1.00 0.56 H new ATOM 0 HG23 VAL A 5 2.127 -4.601 -0.122 1.00 0.56 H new ATOM 92 N LYS A 6 -1.073 -6.049 3.556 1.00 0.36 N ATOM 93 CA LYS A 6 -2.087 -6.886 4.118 1.00 0.39 C ATOM 94 C LYS A 6 -3.386 -6.199 3.870 1.00 0.46 C ATOM 95 O LYS A 6 -3.542 -4.984 3.985 1.00 0.53 O ATOM 96 CB LYS A 6 -1.746 -6.959 5.615 1.00 0.54 C ATOM 97 CG LYS A 6 -2.609 -7.850 6.511 1.00 1.22 C ATOM 98 CD LYS A 6 -2.140 -9.303 6.429 1.00 1.37 C ATOM 99 CE LYS A 6 -0.819 -9.644 7.122 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.478 -11.045 6.791 1.00 2.09 N ATOM 0 H LYS A 6 -0.882 -5.193 4.076 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.147 -7.891 3.701 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.714 -7.297 5.705 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.786 -5.946 6.015 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -2.554 -7.501 7.542 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -3.653 -7.781 6.206 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.919 -9.936 6.854 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.050 -9.572 5.376 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -0.029 -8.971 6.789 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.911 -9.519 8.201 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.372 -11.329 7.318 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.271 -11.666 7.051 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.296 -11.126 5.770 1.00 2.09 H new ATOM 114 N THR A 7 -4.429 -7.011 3.621 1.00 0.58 N ATOM 115 CA THR A 7 -5.754 -6.539 3.364 1.00 0.78 C ATOM 116 C THR A 7 -6.670 -6.339 4.523 1.00 0.94 C ATOM 117 O THR A 7 -6.200 -6.461 5.653 1.00 0.99 O ATOM 118 CB THR A 7 -6.326 -7.411 2.288 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.657 -8.737 2.675 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.342 -7.473 1.107 1.00 0.92 C ATOM 0 H THR A 7 -4.348 -8.027 3.598 1.00 0.58 H new ATOM 0 HA THR A 7 -5.661 -5.501 3.045 1.00 0.78 H new ATOM 0 HB THR A 7 -7.272 -6.941 2.020 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.166 -9.170 1.958 1.00 0.90 H new ATOM 0 HG21 THR A 7 -5.755 -8.107 0.322 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.180 -6.469 0.715 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.393 -7.887 1.446 1.00 0.92 H new ATOM 128 N LEU A 8 -7.985 -6.128 4.328 1.00 1.17 N ATOM 129 CA LEU A 8 -8.980 -6.029 5.350 1.00 1.39 C ATOM 130 C LEU A 8 -9.157 -7.319 6.074 1.00 1.44 C ATOM 131 O LEU A 8 -9.098 -7.396 7.300 1.00 1.60 O ATOM 132 CB LEU A 8 -10.269 -5.429 4.763 1.00 1.66 C ATOM 133 CG LEU A 8 -10.256 -3.897 4.895 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.246 -3.386 3.834 1.00 2.53 C ATOM 135 CD2 LEU A 8 -10.479 -3.366 6.320 1.00 2.43 C ATOM 0 H LEU A 8 -8.378 -6.020 3.393 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.649 -5.337 6.125 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.363 -5.709 3.714 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -11.137 -5.838 5.281 1.00 1.66 H new ATOM 0 HG LEU A 8 -9.259 -3.499 4.705 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.288 -2.297 3.870 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.915 -3.703 2.845 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -12.237 -3.795 4.034 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -10.453 -2.276 6.311 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.449 -3.702 6.686 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -9.694 -3.742 6.976 1.00 2.43 H new ATOM 147 N THR A 9 -9.395 -8.433 5.360 1.00 1.41 N ATOM 148 CA THR A 9 -9.625 -9.746 5.878 1.00 1.51 C ATOM 149 C THR A 9 -8.436 -10.415 6.476 1.00 1.37 C ATOM 150 O THR A 9 -8.558 -10.896 7.603 1.00 1.62 O ATOM 151 CB THR A 9 -10.243 -10.671 4.873 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.571 -10.638 3.623 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.613 -10.066 4.522 1.00 2.08 C ATOM 0 H THR A 9 -9.429 -8.413 4.341 1.00 1.41 H new ATOM 0 HA THR A 9 -10.328 -9.556 6.689 1.00 1.51 H new ATOM 0 HB THR A 9 -10.238 -11.674 5.299 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.007 -11.257 3.001 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.114 -10.699 3.790 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.223 -10.000 5.423 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.474 -9.069 4.104 1.00 2.08 H new ATOM 161 N GLY A 10 -7.318 -10.485 5.731 1.00 1.18 N ATOM 162 CA GLY A 10 -6.101 -10.953 6.319 1.00 1.22 C ATOM 163 C GLY A 10 -5.405 -11.673 5.215 1.00 0.99 C ATOM 164 O GLY A 10 -4.982 -12.821 5.338 1.00 1.31 O ATOM 0 H GLY A 10 -7.255 -10.225 4.747 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.499 -10.126 6.695 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.297 -11.615 7.163 1.00 1.22 H new ATOM 168 N LYS A 11 -5.255 -11.057 4.029 1.00 0.73 N ATOM 169 CA LYS A 11 -4.510 -11.685 2.982 1.00 0.60 C ATOM 170 C LYS A 11 -3.217 -10.954 2.858 1.00 0.51 C ATOM 171 O LYS A 11 -3.220 -9.739 3.050 1.00 0.63 O ATOM 172 CB LYS A 11 -5.290 -11.635 1.658 1.00 0.75 C ATOM 173 CG LYS A 11 -4.658 -12.297 0.432 1.00 0.87 C ATOM 174 CD LYS A 11 -5.385 -11.836 -0.833 1.00 1.04 C ATOM 175 CE LYS A 11 -4.731 -12.355 -2.115 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.419 -11.836 -3.319 1.00 1.40 N ATOM 0 H LYS A 11 -5.641 -10.142 3.797 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.335 -12.736 3.214 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.263 -12.098 1.825 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.473 -10.588 1.416 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.601 -12.038 0.371 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.716 -13.382 0.522 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.420 -12.175 -0.796 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.407 -10.746 -0.857 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.682 -12.058 -2.137 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.754 -13.445 -2.122 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.711 -12.631 -3.922 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.258 -11.292 -3.032 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.772 -11.219 -3.850 1.00 1.40 H new ATOM 190 N THR A 12 -2.096 -11.598 2.485 1.00 0.49 N ATOM 191 CA THR A 12 -0.806 -11.008 2.312 1.00 0.48 C ATOM 192 C THR A 12 -0.688 -10.880 0.832 1.00 0.52 C ATOM 193 O THR A 12 -0.950 -11.843 0.113 1.00 0.72 O ATOM 194 CB THR A 12 0.343 -11.822 2.832 1.00 0.64 C ATOM 195 OG1 THR A 12 0.135 -11.998 4.225 1.00 0.77 O ATOM 196 CG2 THR A 12 1.764 -11.285 2.595 1.00 0.78 C ATOM 0 H THR A 12 -2.093 -12.599 2.292 1.00 0.49 H new ATOM 0 HA THR A 12 -0.744 -10.077 2.875 1.00 0.48 H new ATOM 0 HB THR A 12 0.328 -12.746 2.253 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.868 -12.529 4.601 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.490 -11.975 3.024 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.943 -11.189 1.524 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.868 -10.309 3.069 1.00 0.78 H new ATOM 204 N ILE A 13 -0.196 -9.728 0.342 1.00 0.48 N ATOM 205 CA ILE A 13 0.069 -9.402 -1.024 1.00 0.55 C ATOM 206 C ILE A 13 1.506 -9.026 -1.145 1.00 0.51 C ATOM 207 O ILE A 13 2.042 -8.073 -0.583 1.00 0.56 O ATOM 208 CB ILE A 13 -0.715 -8.264 -1.609 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.215 -8.523 -1.391 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.460 -8.232 -3.126 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.207 -7.408 -1.725 1.00 1.55 C ATOM 0 H ILE A 13 0.037 -8.953 0.963 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.223 -10.295 -1.577 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.418 -7.327 -1.139 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.489 -9.397 -1.981 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.356 -8.789 -0.343 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.021 -7.411 -3.572 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.604 -8.088 -3.313 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.782 -9.174 -3.569 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.221 -7.749 -1.516 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.986 -6.531 -1.117 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.121 -7.149 -2.780 1.00 1.55 H new ATOM 223 N THR A 14 2.245 -9.770 -1.987 1.00 0.55 N ATOM 224 CA THR A 14 3.621 -9.456 -2.216 1.00 0.54 C ATOM 225 C THR A 14 3.656 -8.564 -3.409 1.00 0.55 C ATOM 226 O THR A 14 3.096 -8.964 -4.429 1.00 0.72 O ATOM 227 CB THR A 14 4.473 -10.648 -2.538 1.00 0.67 C ATOM 228 OG1 THR A 14 4.390 -11.616 -1.502 1.00 1.08 O ATOM 229 CG2 THR A 14 5.964 -10.280 -2.629 1.00 1.03 C ATOM 0 H THR A 14 1.896 -10.578 -2.503 1.00 0.55 H new ATOM 0 HA THR A 14 4.017 -9.012 -1.303 1.00 0.54 H new ATOM 0 HB THR A 14 4.104 -11.027 -3.491 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.950 -12.387 -1.729 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.545 -11.172 -2.864 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.108 -9.536 -3.413 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.297 -9.871 -1.675 1.00 1.03 H new ATOM 237 N LEU A 15 4.298 -7.402 -3.194 1.00 0.50 N ATOM 238 CA LEU A 15 4.643 -6.460 -4.212 1.00 0.55 C ATOM 239 C LEU A 15 6.115 -6.293 -4.364 1.00 0.52 C ATOM 240 O LEU A 15 6.783 -6.398 -3.337 1.00 0.58 O ATOM 241 CB LEU A 15 3.976 -5.091 -4.001 1.00 0.69 C ATOM 242 CG LEU A 15 2.440 -5.052 -3.926 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.846 -3.692 -3.525 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.697 -5.689 -5.113 1.00 1.55 C ATOM 0 H LEU A 15 4.591 -7.105 -2.263 1.00 0.50 H new ATOM 0 HA LEU A 15 4.255 -6.885 -5.138 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.369 -4.665 -3.078 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.290 -4.436 -4.813 1.00 0.69 H new ATOM 0 HG LEU A 15 2.246 -5.720 -3.087 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.759 -3.763 -3.499 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.215 -3.411 -2.539 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.143 -2.937 -4.252 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.622 -5.606 -4.956 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.971 -5.172 -6.033 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.972 -6.741 -5.192 1.00 1.55 H new ATOM 256 N GLU A 16 6.664 -6.124 -5.580 1.00 0.59 N ATOM 257 CA GLU A 16 8.034 -5.795 -5.830 1.00 0.63 C ATOM 258 C GLU A 16 8.150 -4.330 -6.081 1.00 0.65 C ATOM 259 O GLU A 16 7.511 -3.765 -6.966 1.00 0.81 O ATOM 260 CB GLU A 16 8.515 -6.636 -7.024 1.00 0.76 C ATOM 261 CG GLU A 16 9.970 -6.395 -7.430 1.00 1.41 C ATOM 262 CD GLU A 16 10.350 -6.999 -8.775 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.517 -8.246 -8.850 1.00 1.95 O ATOM 264 OE2 GLU A 16 10.530 -6.176 -9.712 1.00 1.92 O ATOM 0 H GLU A 16 6.121 -6.223 -6.438 1.00 0.59 H new ATOM 0 HA GLU A 16 8.666 -6.024 -4.972 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.390 -7.691 -6.782 1.00 0.76 H new ATOM 0 HB3 GLU A 16 7.874 -6.427 -7.880 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.154 -5.321 -7.462 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.623 -6.808 -6.661 1.00 1.41 H new ATOM 271 N VAL A 17 8.981 -3.595 -5.321 1.00 0.61 N ATOM 272 CA VAL A 17 9.147 -2.178 -5.432 1.00 0.63 C ATOM 273 C VAL A 17 10.603 -1.905 -5.275 1.00 0.65 C ATOM 274 O VAL A 17 11.395 -2.784 -4.938 1.00 0.76 O ATOM 275 CB VAL A 17 8.416 -1.398 -4.381 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.887 -1.516 -4.504 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.863 -1.667 -2.934 1.00 0.92 C ATOM 0 H VAL A 17 9.565 -4.008 -4.594 1.00 0.61 H new ATOM 0 HA VAL A 17 8.740 -1.866 -6.394 1.00 0.63 H new ATOM 0 HB VAL A 17 8.704 -0.368 -4.594 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.412 -0.930 -3.717 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.570 -1.140 -5.477 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.594 -2.561 -4.406 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.274 -1.055 -2.251 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.714 -2.720 -2.697 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.918 -1.417 -2.827 1.00 0.92 H new ATOM 287 N GLU A 18 10.999 -0.643 -5.519 1.00 0.68 N ATOM 288 CA GLU A 18 12.222 -0.222 -4.910 1.00 0.74 C ATOM 289 C GLU A 18 11.808 0.950 -4.090 1.00 0.71 C ATOM 290 O GLU A 18 10.718 1.474 -4.314 1.00 0.74 O ATOM 291 CB GLU A 18 13.262 0.191 -5.965 1.00 0.88 C ATOM 292 CG GLU A 18 13.982 -1.011 -6.578 1.00 1.16 C ATOM 293 CD GLU A 18 15.100 -1.652 -5.768 1.00 1.71 C ATOM 294 OE1 GLU A 18 16.016 -0.870 -5.397 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.934 -2.869 -5.489 1.00 2.35 O ATOM 0 H GLU A 18 10.513 0.044 -6.096 1.00 0.68 H new ATOM 0 HA GLU A 18 12.696 -1.012 -4.328 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.769 0.757 -6.755 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.995 0.855 -5.507 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.236 -1.778 -6.787 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.397 -0.701 -7.537 1.00 1.16 H new ATOM 302 N PRO A 19 12.492 1.467 -3.111 1.00 0.74 N ATOM 303 CA PRO A 19 11.985 2.442 -2.189 1.00 0.74 C ATOM 304 C PRO A 19 11.926 3.794 -2.813 1.00 0.70 C ATOM 305 O PRO A 19 11.367 4.688 -2.181 1.00 0.74 O ATOM 306 CB PRO A 19 12.947 2.406 -1.004 1.00 0.86 C ATOM 307 CG PRO A 19 14.308 1.924 -1.530 1.00 0.95 C ATOM 308 CD PRO A 19 13.826 1.055 -2.704 1.00 0.82 C ATOM 0 HA PRO A 19 10.963 2.221 -1.880 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.038 3.394 -0.554 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.576 1.735 -0.229 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.949 2.745 -1.851 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.867 1.354 -0.788 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.516 1.147 -3.543 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.818 0.005 -2.411 1.00 0.82 H new ATOM 316 N SER A 20 12.395 3.945 -4.065 1.00 0.70 N ATOM 317 CA SER A 20 12.326 5.221 -4.707 1.00 0.74 C ATOM 318 C SER A 20 11.032 5.453 -5.408 1.00 0.71 C ATOM 319 O SER A 20 10.571 6.538 -5.756 1.00 0.80 O ATOM 320 CB SER A 20 13.466 5.299 -5.735 1.00 0.89 C ATOM 321 OG SER A 20 14.726 5.346 -5.083 1.00 1.45 O ATOM 0 H SER A 20 12.814 3.201 -4.623 1.00 0.70 H new ATOM 0 HA SER A 20 12.414 5.987 -3.936 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.425 4.434 -6.397 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.340 6.184 -6.359 1.00 0.89 H new ATOM 0 HG SER A 20 15.440 5.394 -5.753 1.00 1.45 H new ATOM 327 N ASP A 21 10.192 4.403 -5.422 1.00 0.70 N ATOM 328 CA ASP A 21 8.874 4.464 -5.974 1.00 0.73 C ATOM 329 C ASP A 21 7.820 5.101 -5.135 1.00 0.64 C ATOM 330 O ASP A 21 7.891 5.107 -3.908 1.00 0.66 O ATOM 331 CB ASP A 21 8.408 3.026 -6.255 1.00 0.87 C ATOM 332 CG ASP A 21 9.241 2.488 -7.410 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.939 2.972 -8.532 1.00 1.69 O ATOM 334 OD2 ASP A 21 10.240 1.736 -7.255 1.00 1.50 O ATOM 0 H ASP A 21 10.435 3.489 -5.040 1.00 0.70 H new ATOM 0 HA ASP A 21 8.976 5.097 -6.855 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.534 2.403 -5.370 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.348 3.010 -6.508 1.00 0.87 H new ATOM 339 N THR A 22 6.860 5.757 -5.812 1.00 0.63 N ATOM 340 CA THR A 22 5.746 6.386 -5.173 1.00 0.58 C ATOM 341 C THR A 22 4.752 5.407 -4.649 1.00 0.53 C ATOM 342 O THR A 22 4.787 4.256 -5.081 1.00 0.58 O ATOM 343 CB THR A 22 5.026 7.404 -6.005 1.00 0.63 C ATOM 344 OG1 THR A 22 4.314 6.873 -7.113 1.00 0.70 O ATOM 345 CG2 THR A 22 6.023 8.369 -6.669 1.00 0.75 C ATOM 0 H THR A 22 6.858 5.852 -6.828 1.00 0.63 H new ATOM 0 HA THR A 22 6.215 6.918 -4.345 1.00 0.58 H new ATOM 0 HB THR A 22 4.344 7.867 -5.291 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.008 7.606 -7.687 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.479 9.099 -7.268 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.597 8.886 -5.900 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.701 7.807 -7.311 1.00 0.75 H new ATOM 353 N ILE A 23 3.945 5.882 -3.684 1.00 0.51 N ATOM 354 CA ILE A 23 2.847 5.136 -3.152 1.00 0.48 C ATOM 355 C ILE A 23 1.750 4.939 -4.140 1.00 0.48 C ATOM 356 O ILE A 23 1.101 3.900 -4.254 1.00 0.51 O ATOM 357 CB ILE A 23 2.359 5.800 -1.898 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.375 5.699 -0.748 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.090 5.220 -1.251 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.091 4.365 -0.549 1.00 0.73 C ATOM 0 H ILE A 23 4.058 6.805 -3.264 1.00 0.51 H new ATOM 0 HA ILE A 23 3.201 4.134 -2.911 1.00 0.48 H new ATOM 0 HB ILE A 23 2.176 6.806 -2.276 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.133 6.467 -0.902 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.857 5.943 0.179 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.846 5.790 -0.354 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.261 5.281 -1.957 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.262 4.178 -0.983 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.775 4.442 0.296 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.357 3.584 -0.351 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.653 4.116 -1.449 1.00 0.73 H new ATOM 372 N GLU A 24 1.567 5.910 -5.053 1.00 0.50 N ATOM 373 CA GLU A 24 0.713 5.876 -6.200 1.00 0.53 C ATOM 374 C GLU A 24 1.040 4.800 -7.178 1.00 0.50 C ATOM 375 O GLU A 24 0.212 4.100 -7.759 1.00 0.55 O ATOM 376 CB GLU A 24 0.860 7.184 -6.994 1.00 0.64 C ATOM 377 CG GLU A 24 -0.235 7.388 -8.044 1.00 0.95 C ATOM 378 CD GLU A 24 -0.099 8.688 -8.822 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.870 8.669 -9.626 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.934 9.623 -8.696 1.00 1.56 O ATOM 0 H GLU A 24 2.063 6.798 -4.980 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.285 5.709 -5.794 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.848 8.024 -6.300 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.832 7.193 -7.488 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.216 6.552 -8.743 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.207 7.369 -7.551 1.00 0.95 H new ATOM 387 N ASN A 25 2.345 4.477 -7.231 1.00 0.51 N ATOM 388 CA ASN A 25 2.874 3.420 -8.035 1.00 0.52 C ATOM 389 C ASN A 25 2.586 2.111 -7.384 1.00 0.47 C ATOM 390 O ASN A 25 2.363 1.074 -8.008 1.00 0.53 O ATOM 391 CB ASN A 25 4.356 3.559 -8.422 1.00 0.64 C ATOM 392 CG ASN A 25 4.609 2.790 -9.710 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.814 1.579 -9.772 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.429 3.538 -10.832 1.00 1.57 N ATOM 0 H ASN A 25 3.058 4.971 -6.694 1.00 0.51 H new ATOM 0 HA ASN A 25 2.360 3.482 -8.994 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.613 4.610 -8.555 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.991 3.174 -7.624 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.463 3.096 -11.751 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.260 4.541 -10.755 1.00 1.57 H new ATOM 401 N VAL A 26 2.627 2.070 -6.041 1.00 0.45 N ATOM 402 CA VAL A 26 2.343 0.908 -5.258 1.00 0.44 C ATOM 403 C VAL A 26 0.903 0.522 -5.285 1.00 0.40 C ATOM 404 O VAL A 26 0.564 -0.657 -5.369 1.00 0.44 O ATOM 405 CB VAL A 26 2.888 1.115 -3.875 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.582 -0.075 -2.949 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.424 1.111 -3.953 1.00 0.62 C ATOM 0 H VAL A 26 2.869 2.884 -5.475 1.00 0.45 H new ATOM 0 HA VAL A 26 2.845 0.048 -5.700 1.00 0.44 H new ATOM 0 HB VAL A 26 2.447 2.039 -3.501 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.995 0.119 -1.959 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.503 -0.208 -2.872 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.031 -0.980 -3.359 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.839 1.260 -2.956 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.766 0.155 -4.349 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.757 1.915 -4.609 1.00 0.62 H new ATOM 417 N LYS A 27 -0.038 1.480 -5.356 1.00 0.40 N ATOM 418 CA LYS A 27 -1.402 1.115 -5.581 1.00 0.41 C ATOM 419 C LYS A 27 -1.719 0.590 -6.939 1.00 0.38 C ATOM 420 O LYS A 27 -2.749 -0.050 -7.144 1.00 0.42 O ATOM 421 CB LYS A 27 -2.311 2.317 -5.281 1.00 0.51 C ATOM 422 CG LYS A 27 -2.069 2.956 -3.912 1.00 0.76 C ATOM 423 CD LYS A 27 -2.395 4.430 -3.662 1.00 0.82 C ATOM 424 CE LYS A 27 -3.912 4.571 -3.523 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.265 5.992 -3.737 1.00 1.11 N ATOM 0 H LYS A 27 0.137 2.480 -5.261 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.584 0.282 -4.902 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.164 3.072 -6.054 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.351 1.997 -5.342 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.636 2.376 -3.184 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.014 2.818 -3.677 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -1.897 4.781 -2.758 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.031 5.044 -4.486 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -4.421 3.939 -4.251 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -4.235 4.243 -2.535 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -5.292 6.114 -3.630 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.771 6.582 -3.037 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -3.980 6.280 -4.695 1.00 1.11 H new ATOM 439 N ALA A 28 -0.836 0.848 -7.920 1.00 0.39 N ATOM 440 CA ALA A 28 -0.971 0.436 -9.283 1.00 0.39 C ATOM 441 C ALA A 28 -0.556 -0.980 -9.494 1.00 0.36 C ATOM 442 O ALA A 28 -1.099 -1.659 -10.363 1.00 0.42 O ATOM 443 CB ALA A 28 -0.069 1.285 -10.194 1.00 0.51 C ATOM 0 H ALA A 28 0.021 1.374 -7.752 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.027 0.557 -9.524 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.184 0.958 -11.227 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.353 2.334 -10.112 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.971 1.166 -9.890 1.00 0.51 H new ATOM 449 N LYS A 29 0.232 -1.487 -8.529 1.00 0.39 N ATOM 450 CA LYS A 29 0.640 -2.851 -8.403 1.00 0.43 C ATOM 451 C LYS A 29 -0.442 -3.692 -7.819 1.00 0.44 C ATOM 452 O LYS A 29 -0.686 -4.827 -8.229 1.00 0.54 O ATOM 453 CB LYS A 29 1.973 -2.887 -7.635 1.00 0.54 C ATOM 454 CG LYS A 29 3.129 -2.356 -8.485 1.00 0.65 C ATOM 455 CD LYS A 29 4.291 -1.877 -7.610 1.00 1.08 C ATOM 456 CE LYS A 29 5.545 -1.426 -8.361 1.00 1.24 C ATOM 457 NZ LYS A 29 6.079 -2.452 -9.284 1.00 1.44 N ATOM 0 H LYS A 29 0.610 -0.901 -7.785 1.00 0.39 H new ATOM 0 HA LYS A 29 0.817 -3.297 -9.381 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.886 -2.292 -6.726 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.188 -3.910 -7.326 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.477 -3.139 -9.158 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.777 -1.533 -9.108 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.941 -1.048 -6.995 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.567 -2.684 -6.931 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.315 -0.523 -8.927 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.317 -1.161 -7.638 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.927 -2.083 -9.760 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.328 -3.307 -8.746 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.358 -2.688 -9.995 1.00 1.44 H new ATOM 471 N ILE A 30 -1.238 -3.092 -6.917 1.00 0.41 N ATOM 472 CA ILE A 30 -2.388 -3.764 -6.394 1.00 0.44 C ATOM 473 C ILE A 30 -3.449 -3.721 -7.439 1.00 0.45 C ATOM 474 O ILE A 30 -4.324 -4.583 -7.400 1.00 0.56 O ATOM 475 CB ILE A 30 -2.951 -3.169 -5.137 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.912 -3.196 -4.003 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.290 -3.809 -4.735 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.204 -2.337 -2.773 1.00 1.32 C ATOM 0 H ILE A 30 -1.089 -2.151 -6.552 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.068 -4.773 -6.136 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.178 -2.122 -5.340 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.796 -4.229 -3.675 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.953 -2.883 -4.415 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.655 -3.344 -3.820 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.018 -3.661 -5.533 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.147 -4.877 -4.567 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.394 -2.447 -2.052 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.285 -1.291 -3.070 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -3.141 -2.659 -2.319 1.00 1.32 H new ATOM 490 N GLN A 31 -3.573 -2.830 -8.439 1.00 0.41 N ATOM 491 CA GLN A 31 -4.502 -2.782 -9.524 1.00 0.48 C ATOM 492 C GLN A 31 -4.375 -3.867 -10.538 1.00 0.52 C ATOM 493 O GLN A 31 -5.365 -4.403 -11.036 1.00 0.66 O ATOM 494 CB GLN A 31 -4.415 -1.429 -10.249 1.00 0.52 C ATOM 495 CG GLN A 31 -5.683 -1.127 -11.051 1.00 0.70 C ATOM 496 CD GLN A 31 -5.581 0.185 -11.817 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.528 0.771 -12.063 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.707 0.720 -12.361 1.00 1.43 N ATOM 0 H GLN A 31 -2.932 -2.038 -8.488 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.470 -2.927 -9.044 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.250 -0.636 -9.519 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.554 -1.431 -10.918 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.870 -1.941 -11.751 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.537 -1.085 -10.375 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.612 0.281 -12.194 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.646 1.561 -12.936 1.00 1.43 H new ATOM 507 N ASP A 32 -3.141 -4.351 -10.766 1.00 0.50 N ATOM 508 CA ASP A 32 -2.870 -5.555 -11.489 1.00 0.60 C ATOM 509 C ASP A 32 -3.209 -6.771 -10.699 1.00 0.65 C ATOM 510 O ASP A 32 -3.638 -7.767 -11.279 1.00 0.81 O ATOM 511 CB ASP A 32 -1.359 -5.575 -11.775 1.00 0.67 C ATOM 512 CG ASP A 32 -0.955 -6.657 -12.766 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.498 -6.727 -13.902 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.071 -7.332 -12.483 1.00 1.51 O ATOM 0 H ASP A 32 -2.297 -3.884 -10.433 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.474 -5.568 -12.397 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.056 -4.603 -12.163 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.820 -5.727 -10.840 1.00 0.67 H new ATOM 519 N LYS A 33 -3.098 -6.749 -9.358 1.00 0.62 N ATOM 520 CA LYS A 33 -3.215 -7.946 -8.584 1.00 0.73 C ATOM 521 C LYS A 33 -4.677 -8.151 -8.389 1.00 0.69 C ATOM 522 O LYS A 33 -5.317 -9.060 -8.915 1.00 0.83 O ATOM 523 CB LYS A 33 -2.404 -7.829 -7.282 1.00 0.85 C ATOM 524 CG LYS A 33 -0.911 -8.148 -7.373 1.00 1.31 C ATOM 525 CD LYS A 33 -0.515 -9.504 -6.783 1.00 1.71 C ATOM 526 CE LYS A 33 0.962 -9.866 -6.954 1.00 2.26 C ATOM 527 NZ LYS A 33 1.338 -11.163 -6.348 1.00 2.62 N ATOM 0 H LYS A 33 -2.928 -5.905 -8.811 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.794 -8.822 -9.077 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.513 -6.813 -6.903 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.850 -8.494 -6.542 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.609 -8.119 -8.420 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.353 -7.365 -6.859 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.756 -9.507 -5.720 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.122 -10.280 -7.250 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.198 -9.892 -8.018 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.572 -9.079 -6.511 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.351 -11.339 -6.504 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.145 -11.138 -5.326 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.783 -11.925 -6.787 1.00 2.62 H new ATOM 541 N GLU A 34 -5.248 -7.295 -7.521 1.00 0.63 N ATOM 542 CA GLU A 34 -6.560 -7.448 -6.975 1.00 0.67 C ATOM 543 C GLU A 34 -7.648 -6.740 -7.707 1.00 0.69 C ATOM 544 O GLU A 34 -8.834 -6.857 -7.403 1.00 0.95 O ATOM 545 CB GLU A 34 -6.559 -6.872 -5.549 1.00 0.73 C ATOM 546 CG GLU A 34 -5.429 -7.399 -4.663 1.00 0.83 C ATOM 547 CD GLU A 34 -5.552 -8.910 -4.525 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.679 -9.461 -4.406 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.511 -9.619 -4.542 1.00 1.37 O ATOM 0 H GLU A 34 -4.772 -6.458 -7.185 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.770 -8.516 -7.035 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.484 -5.786 -5.607 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.514 -7.101 -5.076 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.463 -7.141 -5.096 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.474 -6.929 -3.681 1.00 0.83 H new ATOM 556 N GLY A 35 -7.340 -5.897 -8.709 1.00 0.63 N ATOM 557 CA GLY A 35 -8.384 -5.271 -9.458 1.00 0.68 C ATOM 558 C GLY A 35 -9.132 -4.193 -8.750 1.00 0.76 C ATOM 559 O GLY A 35 -10.257 -3.805 -9.060 1.00 1.12 O ATOM 0 H GLY A 35 -6.392 -5.653 -8.996 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.953 -4.852 -10.367 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.094 -6.038 -9.767 1.00 0.68 H new ATOM 563 N ILE A 36 -8.589 -3.665 -7.639 1.00 0.70 N ATOM 564 CA ILE A 36 -9.235 -2.643 -6.876 1.00 0.76 C ATOM 565 C ILE A 36 -8.768 -1.370 -7.493 1.00 0.71 C ATOM 566 O ILE A 36 -7.547 -1.281 -7.618 1.00 0.73 O ATOM 567 CB ILE A 36 -8.887 -2.767 -5.422 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.284 -4.141 -4.856 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.627 -1.667 -4.642 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.658 -4.454 -3.498 1.00 1.16 C ATOM 0 H ILE A 36 -7.685 -3.953 -7.264 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.323 -2.705 -6.899 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.807 -2.661 -5.317 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.369 -4.186 -4.764 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.992 -4.914 -5.567 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.383 -1.745 -3.583 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.321 -0.689 -5.013 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.702 -1.786 -4.776 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.985 -5.439 -3.165 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.572 -4.443 -3.587 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.970 -3.703 -2.772 1.00 1.16 H new ATOM 582 N PRO A 37 -9.513 -0.387 -7.903 1.00 0.75 N ATOM 583 CA PRO A 37 -9.006 0.824 -8.478 1.00 0.79 C ATOM 584 C PRO A 37 -8.300 1.718 -7.517 1.00 0.75 C ATOM 585 O PRO A 37 -8.718 1.864 -6.368 1.00 0.75 O ATOM 586 CB PRO A 37 -10.250 1.482 -9.069 1.00 0.95 C ATOM 587 CG PRO A 37 -11.407 0.473 -9.131 1.00 1.02 C ATOM 588 CD PRO A 37 -10.968 -0.386 -7.936 1.00 0.85 C ATOM 0 HA PRO A 37 -8.229 0.616 -9.214 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.539 2.340 -8.463 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.031 1.857 -10.069 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.386 0.932 -8.994 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.444 -0.082 -10.069 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.371 0.017 -7.007 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.349 -1.402 -8.035 1.00 0.85 H new ATOM 596 N PRO A 38 -7.242 2.388 -7.865 1.00 0.81 N ATOM 597 CA PRO A 38 -6.449 3.226 -7.014 1.00 0.85 C ATOM 598 C PRO A 38 -7.170 4.350 -6.352 1.00 0.89 C ATOM 599 O PRO A 38 -6.708 4.784 -5.298 1.00 0.99 O ATOM 600 CB PRO A 38 -5.331 3.769 -7.900 1.00 1.01 C ATOM 601 CG PRO A 38 -5.013 2.561 -8.796 1.00 1.25 C ATOM 602 CD PRO A 38 -6.442 2.048 -9.033 1.00 0.98 C ATOM 0 HA PRO A 38 -6.100 2.623 -6.176 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.655 4.633 -8.481 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.465 4.083 -7.317 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.510 2.844 -9.720 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.379 1.826 -8.300 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.865 2.501 -9.930 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.438 0.970 -9.191 1.00 0.98 H new ATOM 610 N ASP A 39 -8.370 4.785 -6.777 1.00 0.96 N ATOM 611 CA ASP A 39 -9.172 5.719 -6.049 1.00 1.11 C ATOM 612 C ASP A 39 -9.889 5.186 -4.857 1.00 1.00 C ATOM 613 O ASP A 39 -10.341 5.980 -4.032 1.00 1.14 O ATOM 614 CB ASP A 39 -10.245 6.244 -7.017 1.00 1.39 C ATOM 615 CG ASP A 39 -9.457 6.848 -8.171 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.014 8.026 -8.225 1.00 2.23 O ATOM 617 OD2 ASP A 39 -9.300 6.120 -9.187 1.00 2.25 O ATOM 0 H ASP A 39 -8.795 4.478 -7.652 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.479 6.470 -5.670 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.897 5.441 -7.360 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.881 6.989 -6.538 1.00 1.39 H new ATOM 622 N GLN A 40 -10.098 3.866 -4.700 1.00 0.87 N ATOM 623 CA GLN A 40 -10.778 3.309 -3.573 1.00 0.84 C ATOM 624 C GLN A 40 -9.910 2.791 -2.479 1.00 0.67 C ATOM 625 O GLN A 40 -10.352 2.263 -1.460 1.00 0.80 O ATOM 626 CB GLN A 40 -11.653 2.127 -4.024 1.00 0.95 C ATOM 627 CG GLN A 40 -12.850 2.555 -4.876 1.00 1.32 C ATOM 628 CD GLN A 40 -13.902 1.489 -5.145 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.649 0.305 -4.931 1.00 1.70 O ATOM 630 NE2 GLN A 40 -15.120 1.943 -5.548 1.00 2.02 N ATOM 0 H GLN A 40 -9.786 3.168 -5.375 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.344 4.149 -3.171 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.042 1.427 -4.593 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -12.013 1.593 -3.144 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.335 3.398 -4.385 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.476 2.916 -5.834 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -15.265 2.940 -5.709 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.888 1.287 -5.689 1.00 2.02 H new ATOM 639 N GLN A 41 -8.610 3.001 -2.753 1.00 0.56 N ATOM 640 CA GLN A 41 -7.591 2.439 -1.922 1.00 0.51 C ATOM 641 C GLN A 41 -6.955 3.478 -1.063 1.00 0.49 C ATOM 642 O GLN A 41 -6.779 4.633 -1.446 1.00 0.65 O ATOM 643 CB GLN A 41 -6.421 1.864 -2.736 1.00 0.67 C ATOM 644 CG GLN A 41 -6.796 0.747 -3.711 1.00 0.69 C ATOM 645 CD GLN A 41 -5.550 0.323 -4.474 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.463 0.223 -3.907 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.621 -0.034 -5.785 1.00 0.61 N ATOM 0 H GLN A 41 -8.267 3.553 -3.540 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.103 1.668 -1.346 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.956 2.675 -3.298 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.669 1.484 -2.044 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.214 -0.102 -3.170 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.563 1.093 -4.404 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.507 0.037 -6.286 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.788 -0.372 -6.267 1.00 0.61 H new ATOM 656 N ARG A 42 -6.686 3.100 0.199 1.00 0.47 N ATOM 657 CA ARG A 42 -5.872 3.788 1.152 1.00 0.55 C ATOM 658 C ARG A 42 -4.904 2.883 1.836 1.00 0.46 C ATOM 659 O ARG A 42 -5.312 1.921 2.484 1.00 0.52 O ATOM 660 CB ARG A 42 -6.788 4.353 2.251 1.00 0.73 C ATOM 661 CG ARG A 42 -6.147 5.191 3.358 1.00 1.04 C ATOM 662 CD ARG A 42 -7.250 5.867 4.175 1.00 1.28 C ATOM 663 NE ARG A 42 -7.908 6.954 3.397 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.965 7.692 3.843 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.350 7.598 5.149 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.663 8.452 2.950 1.00 2.78 N ATOM 0 H ARG A 42 -7.072 2.238 0.584 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.321 4.558 0.611 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.551 4.964 1.769 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.302 3.515 2.722 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.535 4.559 4.002 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -5.485 5.942 2.926 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.993 5.126 4.470 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.827 6.277 5.092 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.543 7.160 2.467 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -8.848 6.979 5.785 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.140 8.147 5.489 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.392 8.462 1.967 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.456 9.010 3.266 1.00 2.78 H new ATOM 680 N LEU A 43 -3.611 3.230 1.716 1.00 0.46 N ATOM 681 CA LEU A 43 -2.586 2.525 2.424 1.00 0.42 C ATOM 682 C LEU A 43 -2.456 3.190 3.752 1.00 0.43 C ATOM 683 O LEU A 43 -2.385 4.413 3.856 1.00 0.55 O ATOM 684 CB LEU A 43 -1.243 2.450 1.680 1.00 0.55 C ATOM 685 CG LEU A 43 -1.198 1.307 0.652 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.025 1.572 -0.308 1.00 1.17 C ATOM 687 CD2 LEU A 43 -0.918 -0.063 1.293 1.00 1.12 C ATOM 0 H LEU A 43 -3.275 3.995 1.132 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.874 1.479 2.527 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.060 3.397 1.173 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.439 2.315 2.403 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.171 1.281 0.162 1.00 0.65 H new ATOM 0 HD11 LEU A 43 0.027 0.773 -1.048 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.177 2.525 -0.814 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.907 1.605 0.257 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -0.898 -0.830 0.519 1.00 1.12 H new ATOM 0 HD22 LEU A 43 0.045 -0.036 1.802 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -1.703 -0.295 2.013 1.00 1.12 H new ATOM 699 N ILE A 44 -2.297 2.335 4.778 1.00 0.42 N ATOM 700 CA ILE A 44 -2.113 2.659 6.159 1.00 0.46 C ATOM 701 C ILE A 44 -0.794 2.074 6.525 1.00 0.42 C ATOM 702 O ILE A 44 -0.581 0.896 6.239 1.00 0.53 O ATOM 703 CB ILE A 44 -3.237 2.144 7.006 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.450 2.820 6.344 1.00 1.05 C ATOM 705 CG2 ILE A 44 -3.057 2.655 8.446 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.606 3.242 7.248 1.00 1.27 C ATOM 0 H ILE A 44 -2.298 1.327 4.625 1.00 0.42 H new ATOM 0 HA ILE A 44 -2.121 3.735 6.332 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.313 1.058 7.064 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.095 3.706 5.818 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.845 2.138 5.591 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.872 2.284 9.068 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -2.106 2.299 8.842 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -3.066 3.745 8.449 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.389 3.704 6.646 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -6.008 2.366 7.757 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.247 3.958 7.987 1.00 1.27 H new ATOM 718 N PHE A 45 0.135 2.771 7.204 1.00 0.42 N ATOM 719 CA PHE A 45 1.318 2.165 7.731 1.00 0.46 C ATOM 720 C PHE A 45 1.835 2.953 8.885 1.00 0.68 C ATOM 721 O PHE A 45 2.226 4.114 8.772 1.00 1.50 O ATOM 722 CB PHE A 45 2.404 1.838 6.692 1.00 0.56 C ATOM 723 CG PHE A 45 3.639 1.172 7.193 1.00 0.64 C ATOM 724 CD1 PHE A 45 3.688 -0.135 7.617 1.00 1.19 C ATOM 725 CD2 PHE A 45 4.827 1.865 7.216 1.00 1.08 C ATOM 726 CE1 PHE A 45 4.830 -0.643 8.191 1.00 1.33 C ATOM 727 CE2 PHE A 45 6.006 1.339 7.690 1.00 1.20 C ATOM 728 CZ PHE A 45 6.030 0.016 8.064 1.00 1.02 C ATOM 0 H PHE A 45 0.063 3.771 7.390 1.00 0.42 H new ATOM 0 HA PHE A 45 1.018 1.180 8.090 1.00 0.46 H new ATOM 0 HB2 PHE A 45 1.961 1.200 5.928 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.695 2.767 6.202 1.00 0.56 H new ATOM 0 HD1 PHE A 45 2.822 -0.769 7.498 1.00 1.19 H new ATOM 0 HD2 PHE A 45 4.834 2.878 6.841 1.00 1.08 H new ATOM 0 HE1 PHE A 45 4.784 -1.568 8.747 1.00 1.33 H new ATOM 0 HE2 PHE A 45 6.893 1.951 7.767 1.00 1.20 H new ATOM 0 HZ PHE A 45 6.965 -0.491 8.253 1.00 1.02 H new ATOM 738 N ALA A 46 2.000 2.354 10.078 1.00 0.81 N ATOM 739 CA ALA A 46 2.534 2.856 11.306 1.00 0.96 C ATOM 740 C ALA A 46 1.614 3.765 12.044 1.00 0.97 C ATOM 741 O ALA A 46 2.074 4.673 12.736 1.00 1.21 O ATOM 742 CB ALA A 46 3.979 3.368 11.175 1.00 1.20 C ATOM 0 H ALA A 46 1.717 1.381 10.191 1.00 0.81 H new ATOM 0 HA ALA A 46 2.610 1.989 11.962 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.324 3.735 12.142 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.625 2.555 10.844 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.013 4.178 10.446 1.00 1.20 H new ATOM 748 N GLY A 47 0.313 3.432 11.986 1.00 0.99 N ATOM 749 CA GLY A 47 -0.768 4.210 12.506 1.00 1.10 C ATOM 750 C GLY A 47 -1.217 5.266 11.555 1.00 1.03 C ATOM 751 O GLY A 47 -2.381 5.641 11.683 1.00 1.30 O ATOM 0 H GLY A 47 -0.003 2.566 11.549 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.606 3.553 12.737 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.460 4.675 13.442 1.00 1.10 H new ATOM 755 N LYS A 48 -0.382 5.741 10.613 1.00 0.98 N ATOM 756 CA LYS A 48 -0.661 6.805 9.701 1.00 1.05 C ATOM 757 C LYS A 48 -0.982 6.303 8.335 1.00 0.84 C ATOM 758 O LYS A 48 -0.501 5.249 7.926 1.00 0.81 O ATOM 759 CB LYS A 48 0.551 7.751 9.691 1.00 1.42 C ATOM 760 CG LYS A 48 1.924 7.197 9.307 1.00 1.61 C ATOM 761 CD LYS A 48 3.056 8.184 9.015 1.00 1.87 C ATOM 762 CE LYS A 48 3.371 9.132 10.174 1.00 2.22 C ATOM 763 NZ LYS A 48 4.379 10.115 9.719 1.00 2.55 N ATOM 0 H LYS A 48 0.552 5.353 10.481 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.549 7.344 10.030 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.324 8.569 9.007 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.638 8.184 10.688 1.00 1.42 H new ATOM 0 HG2 LYS A 48 2.255 6.543 10.114 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.794 6.572 8.424 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.956 7.624 8.763 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.792 8.775 8.138 1.00 1.87 H new ATOM 0 HE2 LYS A 48 2.466 9.643 10.502 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.748 8.572 11.029 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 4.604 10.767 10.497 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.243 9.616 9.425 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.000 10.654 8.914 1.00 2.55 H new ATOM 777 N GLN A 49 -1.852 7.020 7.600 1.00 0.84 N ATOM 778 CA GLN A 49 -2.078 6.700 6.224 1.00 0.80 C ATOM 779 C GLN A 49 -1.093 7.427 5.375 1.00 0.72 C ATOM 780 O GLN A 49 -0.750 8.584 5.617 1.00 0.83 O ATOM 781 CB GLN A 49 -3.543 6.954 5.832 1.00 1.03 C ATOM 782 CG GLN A 49 -4.000 8.360 6.226 1.00 1.67 C ATOM 783 CD GLN A 49 -5.449 8.608 5.834 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.379 8.137 6.489 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.681 9.454 4.795 1.00 2.48 N ATOM 0 H GLN A 49 -2.392 7.810 7.952 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.916 5.635 6.058 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.660 6.822 4.756 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.182 6.215 6.315 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.886 8.492 7.302 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.360 9.100 5.744 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.899 9.835 4.263 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.637 9.708 4.548 1.00 2.48 H new ATOM 794 N LEU A 50 -0.753 6.819 4.225 1.00 0.69 N ATOM 795 CA LEU A 50 0.311 7.200 3.350 1.00 0.66 C ATOM 796 C LEU A 50 -0.250 8.034 2.250 1.00 0.72 C ATOM 797 O LEU A 50 -1.291 7.767 1.653 1.00 0.90 O ATOM 798 CB LEU A 50 0.961 5.992 2.655 1.00 0.65 C ATOM 799 CG LEU A 50 1.394 4.960 3.709 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.215 3.834 3.059 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.189 5.522 4.901 1.00 0.74 C ATOM 0 H LEU A 50 -1.259 6.002 3.883 1.00 0.69 H new ATOM 0 HA LEU A 50 1.049 7.720 3.961 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.257 5.540 1.957 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.824 6.316 2.073 1.00 0.65 H new ATOM 0 HG LEU A 50 0.454 4.588 4.117 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.512 3.114 3.821 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.611 3.333 2.302 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.105 4.256 2.592 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.444 4.711 5.583 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.103 5.993 4.539 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.584 6.261 5.426 1.00 0.74 H new ATOM 813 N GLU A 51 0.447 9.155 1.992 1.00 0.70 N ATOM 814 CA GLU A 51 0.066 10.026 0.924 1.00 0.76 C ATOM 815 C GLU A 51 0.575 9.489 -0.370 1.00 0.77 C ATOM 816 O GLU A 51 1.549 8.738 -0.389 1.00 1.23 O ATOM 817 CB GLU A 51 0.469 11.490 1.172 1.00 0.88 C ATOM 818 CG GLU A 51 0.208 12.546 0.096 1.00 1.35 C ATOM 819 CD GLU A 51 0.108 13.945 0.689 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.029 14.433 1.398 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.991 14.531 0.495 1.00 1.94 O ATOM 0 H GLU A 51 1.267 9.457 2.518 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.023 10.048 0.874 1.00 0.76 H new ATOM 0 HB2 GLU A 51 -0.040 11.818 2.079 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.538 11.501 1.385 1.00 0.88 H new ATOM 0 HG2 GLU A 51 1.011 12.520 -0.641 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.716 12.308 -0.431 1.00 1.35 H new ATOM 828 N ASP A 52 -0.107 9.640 -1.518 1.00 0.66 N ATOM 829 CA ASP A 52 0.139 9.018 -2.782 1.00 0.65 C ATOM 830 C ASP A 52 1.390 9.321 -3.533 1.00 0.60 C ATOM 831 O ASP A 52 2.279 8.524 -3.830 1.00 0.62 O ATOM 832 CB ASP A 52 -1.090 9.214 -3.685 1.00 0.81 C ATOM 833 CG ASP A 52 -2.361 8.777 -2.970 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.505 7.577 -2.613 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.265 9.630 -2.774 1.00 1.56 O ATOM 0 H ASP A 52 -0.914 10.263 -1.563 1.00 0.66 H new ATOM 0 HA ASP A 52 0.318 7.980 -2.501 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.172 10.262 -3.973 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.968 8.639 -4.603 1.00 0.81 H new ATOM 840 N GLY A 53 1.492 10.633 -3.811 1.00 0.68 N ATOM 841 CA GLY A 53 2.652 11.233 -4.395 1.00 0.73 C ATOM 842 C GLY A 53 3.847 11.484 -3.542 1.00 0.72 C ATOM 843 O GLY A 53 4.663 12.335 -3.892 1.00 0.97 O ATOM 0 H GLY A 53 0.742 11.299 -3.623 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.968 10.599 -5.224 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.347 12.188 -4.823 1.00 0.73 H new ATOM 847 N ARG A 54 4.087 10.626 -2.534 1.00 0.64 N ATOM 848 CA ARG A 54 5.313 10.503 -1.808 1.00 0.63 C ATOM 849 C ARG A 54 5.922 9.246 -2.329 1.00 0.59 C ATOM 850 O ARG A 54 5.330 8.443 -3.047 1.00 0.62 O ATOM 851 CB ARG A 54 4.906 10.446 -0.327 1.00 0.69 C ATOM 852 CG ARG A 54 4.111 11.621 0.245 1.00 0.82 C ATOM 853 CD ARG A 54 4.835 12.965 0.171 1.00 1.18 C ATOM 854 NE ARG A 54 3.863 13.969 0.688 1.00 1.50 N ATOM 855 CZ ARG A 54 4.071 15.276 1.024 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.294 15.867 0.884 1.00 2.49 N ATOM 857 NH2 ARG A 54 3.051 16.046 1.503 1.00 2.48 N ATOM 0 H ARG A 54 3.375 9.974 -2.205 1.00 0.64 H new ATOM 0 HA ARG A 54 6.038 11.310 -1.916 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.318 9.540 -0.177 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.815 10.338 0.265 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.166 11.701 -0.292 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.869 11.408 1.286 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.745 12.954 0.771 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.131 13.196 -0.852 1.00 1.18 H new ATOM 0 HE ARG A 54 2.908 13.633 0.808 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.081 15.330 0.520 1.00 2.49 H new ATOM 0 HH12 ARG A 54 5.420 16.845 1.143 1.00 2.49 H new ATOM 0 HH21 ARG A 54 2.119 15.646 1.614 1.00 2.48 H new ATOM 0 HH22 ARG A 54 3.221 17.021 1.750 1.00 2.48 H new ATOM 871 N THR A 55 7.135 9.002 -1.802 1.00 0.63 N ATOM 872 CA THR A 55 7.814 7.763 -2.027 1.00 0.61 C ATOM 873 C THR A 55 7.824 6.902 -0.810 1.00 0.59 C ATOM 874 O THR A 55 7.507 7.400 0.269 1.00 0.64 O ATOM 875 CB THR A 55 9.216 7.959 -2.522 1.00 0.68 C ATOM 876 OG1 THR A 55 10.183 8.613 -1.713 1.00 0.75 O ATOM 877 CG2 THR A 55 9.196 8.662 -3.891 1.00 0.76 C ATOM 0 H THR A 55 7.647 9.664 -1.219 1.00 0.63 H new ATOM 0 HA THR A 55 7.248 7.255 -2.807 1.00 0.61 H new ATOM 0 HB THR A 55 9.566 6.927 -2.535 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.815 9.460 -1.384 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.218 8.801 -4.244 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.645 8.051 -4.606 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.711 9.633 -3.794 1.00 0.76 H new ATOM 885 N LEU A 56 8.194 5.619 -0.965 1.00 0.58 N ATOM 886 CA LEU A 56 8.337 4.701 0.122 1.00 0.59 C ATOM 887 C LEU A 56 9.462 5.033 1.040 1.00 0.64 C ATOM 888 O LEU A 56 9.424 5.011 2.269 1.00 0.70 O ATOM 889 CB LEU A 56 8.591 3.283 -0.419 1.00 0.60 C ATOM 890 CG LEU A 56 7.408 2.527 -1.047 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.903 1.258 -1.761 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.408 2.023 0.007 1.00 1.03 C ATOM 0 H LEU A 56 8.400 5.207 -1.875 1.00 0.58 H new ATOM 0 HA LEU A 56 7.406 4.765 0.685 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.381 3.348 -1.167 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.977 2.677 0.401 1.00 0.60 H new ATOM 0 HG LEU A 56 6.934 3.238 -1.724 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.055 0.733 -2.201 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.606 1.534 -2.547 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.400 0.606 -1.042 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.592 1.496 -0.488 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.914 1.344 0.694 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.008 2.871 0.564 1.00 1.03 H new ATOM 904 N SER A 57 10.551 5.497 0.401 1.00 0.68 N ATOM 905 CA SER A 57 11.644 5.974 1.191 1.00 0.75 C ATOM 906 C SER A 57 11.493 7.231 1.976 1.00 0.76 C ATOM 907 O SER A 57 12.207 7.419 2.960 1.00 0.84 O ATOM 908 CB SER A 57 12.911 6.252 0.366 1.00 0.84 C ATOM 909 OG SER A 57 14.117 6.256 1.115 1.00 1.19 O ATOM 0 H SER A 57 10.675 5.542 -0.610 1.00 0.68 H new ATOM 0 HA SER A 57 11.694 5.129 1.878 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.989 5.500 -0.419 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.802 7.218 -0.127 1.00 0.84 H new ATOM 0 HG SER A 57 13.932 6.549 2.032 1.00 1.19 H new ATOM 915 N ASP A 58 10.509 8.080 1.629 1.00 0.75 N ATOM 916 CA ASP A 58 10.093 9.262 2.320 1.00 0.78 C ATOM 917 C ASP A 58 9.703 8.788 3.676 1.00 0.77 C ATOM 918 O ASP A 58 10.268 9.361 4.607 1.00 0.86 O ATOM 919 CB ASP A 58 8.869 9.996 1.745 1.00 0.83 C ATOM 920 CG ASP A 58 9.334 10.971 0.674 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.041 11.944 1.051 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.990 10.723 -0.512 1.00 1.90 O ATOM 0 H ASP A 58 9.955 7.923 0.787 1.00 0.75 H new ATOM 0 HA ASP A 58 10.914 9.977 2.262 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.165 9.280 1.322 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.344 10.529 2.537 1.00 0.83 H new ATOM 927 N TYR A 59 8.832 7.769 3.791 1.00 0.72 N ATOM 928 CA TYR A 59 8.255 7.196 4.968 1.00 0.73 C ATOM 929 C TYR A 59 9.146 6.215 5.649 1.00 0.76 C ATOM 930 O TYR A 59 8.909 5.794 6.781 1.00 0.89 O ATOM 931 CB TYR A 59 6.894 6.528 4.714 1.00 0.73 C ATOM 932 CG TYR A 59 5.837 7.521 4.370 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.240 8.192 5.411 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.349 7.604 3.087 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.155 9.018 5.234 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.189 8.328 2.945 1.00 0.70 C ATOM 937 CZ TYR A 59 3.657 9.095 3.954 1.00 0.74 C ATOM 938 OH TYR A 59 2.618 10.009 3.680 1.00 0.86 O ATOM 0 H TYR A 59 8.494 7.292 2.955 1.00 0.72 H new ATOM 0 HA TYR A 59 8.111 8.053 5.625 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.991 5.807 3.903 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.593 5.971 5.601 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.639 8.065 6.407 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.843 7.133 2.250 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.720 9.573 6.052 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.672 8.293 1.997 1.00 0.70 H new ATOM 0 HH TYR A 59 2.991 10.813 3.263 1.00 0.86 H new ATOM 948 N ASN A 60 10.292 5.800 5.080 1.00 0.74 N ATOM 949 CA ASN A 60 11.180 4.778 5.542 1.00 0.79 C ATOM 950 C ASN A 60 10.635 3.399 5.681 1.00 0.75 C ATOM 951 O ASN A 60 10.729 2.841 6.772 1.00 0.86 O ATOM 952 CB ASN A 60 11.976 5.188 6.792 1.00 0.95 C ATOM 953 CG ASN A 60 12.723 6.515 6.784 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.388 7.487 7.458 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.782 6.601 5.935 1.00 1.83 N ATOM 0 H ASN A 60 10.627 6.222 4.214 1.00 0.74 H new ATOM 0 HA ASN A 60 11.861 4.698 4.695 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.283 5.204 7.634 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.703 4.401 6.993 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.302 7.475 5.855 1.00 1.83 H new ATOM 0 HD22 ASN A 60 14.056 5.792 5.378 1.00 1.83 H new ATOM 962 N ILE A 61 10.082 2.828 4.595 1.00 0.67 N ATOM 963 CA ILE A 61 9.474 1.535 4.521 1.00 0.65 C ATOM 964 C ILE A 61 10.542 0.637 4.001 1.00 0.66 C ATOM 965 O ILE A 61 11.046 0.834 2.896 1.00 0.75 O ATOM 966 CB ILE A 61 8.218 1.539 3.700 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.216 2.499 4.363 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.671 0.103 3.776 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.083 2.959 3.448 1.00 0.82 C ATOM 0 H ILE A 61 10.059 3.311 3.697 1.00 0.67 H new ATOM 0 HA ILE A 61 9.123 1.186 5.492 1.00 0.65 H new ATOM 0 HB ILE A 61 8.388 1.852 2.670 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.785 2.009 5.236 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.755 3.376 4.723 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.751 0.033 3.196 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.409 -0.589 3.370 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.466 -0.154 4.815 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.424 3.632 3.996 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.500 3.480 2.586 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.515 2.093 3.108 1.00 0.82 H new ATOM 981 N GLN A 62 10.989 -0.387 4.749 1.00 0.67 N ATOM 982 CA GLN A 62 12.125 -1.164 4.361 1.00 0.70 C ATOM 983 C GLN A 62 11.576 -2.381 3.700 1.00 0.62 C ATOM 984 O GLN A 62 10.370 -2.561 3.536 1.00 0.64 O ATOM 985 CB GLN A 62 12.956 -1.487 5.614 1.00 0.85 C ATOM 986 CG GLN A 62 13.548 -0.298 6.374 1.00 1.27 C ATOM 987 CD GLN A 62 14.617 0.491 5.631 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.537 1.591 5.085 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.854 -0.068 5.557 1.00 2.16 N ATOM 0 H GLN A 62 10.561 -0.678 5.628 1.00 0.67 H new ATOM 0 HA GLN A 62 12.792 -0.646 3.672 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.327 -2.051 6.303 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.775 -2.143 5.319 1.00 0.85 H new ATOM 0 HG2 GLN A 62 12.738 0.382 6.638 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.975 -0.663 7.308 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.027 -0.981 5.979 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.609 0.425 5.080 1.00 2.16 H new ATOM 998 N LYS A 63 12.434 -3.332 3.293 1.00 0.64 N ATOM 999 CA LYS A 63 11.989 -4.580 2.755 1.00 0.62 C ATOM 1000 C LYS A 63 11.261 -5.484 3.689 1.00 0.59 C ATOM 1001 O LYS A 63 11.354 -5.473 4.916 1.00 0.66 O ATOM 1002 CB LYS A 63 13.156 -5.320 2.082 1.00 0.74 C ATOM 1003 CG LYS A 63 14.117 -5.952 3.091 1.00 0.89 C ATOM 1004 CD LYS A 63 15.219 -6.812 2.468 1.00 1.11 C ATOM 1005 CE LYS A 63 16.370 -6.908 3.473 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.165 -8.119 3.173 1.00 2.12 N ATOM 0 H LYS A 63 13.448 -3.235 3.337 1.00 0.64 H new ATOM 0 HA LYS A 63 11.233 -4.300 2.021 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.759 -6.097 1.429 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.706 -4.623 1.450 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.581 -5.159 3.677 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.543 -6.567 3.784 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.838 -7.805 2.229 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.565 -6.370 1.534 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.999 -6.019 3.413 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.980 -6.955 4.490 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.951 -8.195 3.850 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.559 -8.960 3.251 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.545 -8.054 2.207 1.00 2.12 H new ATOM 1020 N GLU A 64 10.362 -6.321 3.142 1.00 0.57 N ATOM 1021 CA GLU A 64 9.555 -7.354 3.713 1.00 0.58 C ATOM 1022 C GLU A 64 8.606 -6.880 4.760 1.00 0.56 C ATOM 1023 O GLU A 64 8.096 -7.722 5.499 1.00 0.70 O ATOM 1024 CB GLU A 64 10.426 -8.562 4.097 1.00 0.72 C ATOM 1025 CG GLU A 64 10.989 -9.294 2.878 1.00 0.96 C ATOM 1026 CD GLU A 64 11.694 -10.592 3.243 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.120 -11.472 3.939 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.809 -10.889 2.737 1.00 1.69 O ATOM 0 H GLU A 64 10.178 -6.257 2.141 1.00 0.57 H new ATOM 0 HA GLU A 64 8.868 -7.709 2.944 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.250 -8.225 4.726 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.834 -9.257 4.692 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.178 -9.510 2.183 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.689 -8.640 2.358 1.00 0.96 H new ATOM 1035 N SER A 65 8.332 -5.570 4.888 1.00 0.51 N ATOM 1036 CA SER A 65 7.517 -4.843 5.810 1.00 0.51 C ATOM 1037 C SER A 65 6.084 -5.025 5.444 1.00 0.43 C ATOM 1038 O SER A 65 5.632 -5.255 4.324 1.00 0.50 O ATOM 1039 CB SER A 65 7.833 -3.344 5.669 1.00 0.65 C ATOM 1040 OG SER A 65 7.383 -2.617 6.802 1.00 1.04 O ATOM 0 H SER A 65 8.759 -4.919 4.229 1.00 0.51 H new ATOM 0 HA SER A 65 7.709 -5.197 6.823 1.00 0.51 H new ATOM 0 HB2 SER A 65 8.907 -3.206 5.548 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.358 -2.952 4.770 1.00 0.65 H new ATOM 0 HG SER A 65 6.997 -1.765 6.511 1.00 1.04 H new ATOM 1046 N THR A 66 5.213 -4.969 6.468 1.00 0.45 N ATOM 1047 CA THR A 66 3.817 -5.146 6.210 1.00 0.45 C ATOM 1048 C THR A 66 3.050 -3.869 6.231 1.00 0.43 C ATOM 1049 O THR A 66 2.886 -3.302 7.311 1.00 0.58 O ATOM 1050 CB THR A 66 3.145 -5.995 7.248 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.783 -7.262 7.274 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.669 -6.313 6.955 1.00 0.78 C ATOM 0 H THR A 66 5.463 -4.807 7.444 1.00 0.45 H new ATOM 0 HA THR A 66 3.803 -5.608 5.223 1.00 0.45 H new ATOM 0 HB THR A 66 3.211 -5.423 8.174 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.356 -7.829 7.950 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.264 -6.931 7.757 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.102 -5.384 6.891 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.593 -6.850 6.010 1.00 0.78 H new ATOM 1060 N LEU A 67 2.629 -3.318 5.080 1.00 0.38 N ATOM 1061 CA LEU A 67 1.733 -2.204 5.021 1.00 0.38 C ATOM 1062 C LEU A 67 0.362 -2.768 5.162 1.00 0.37 C ATOM 1063 O LEU A 67 0.122 -3.972 5.088 1.00 0.50 O ATOM 1064 CB LEU A 67 1.919 -1.528 3.653 1.00 0.46 C ATOM 1065 CG LEU A 67 3.238 -0.761 3.463 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.361 -1.715 3.023 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.028 0.335 2.404 1.00 1.31 C ATOM 0 H LEU A 67 2.920 -3.656 4.163 1.00 0.38 H new ATOM 0 HA LEU A 67 1.912 -1.463 5.800 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.849 -2.292 2.878 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.092 -0.836 3.494 1.00 0.46 H new ATOM 0 HG LEU A 67 3.532 -0.308 4.410 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.286 -1.153 2.894 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.506 -2.482 3.784 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.088 -2.187 2.079 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.958 0.886 2.261 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.729 -0.123 1.461 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.249 1.020 2.739 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.664 -1.925 5.378 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.039 -2.275 5.553 1.00 0.37 C ATOM 1081 C HIS A 68 -2.848 -1.588 4.507 1.00 0.35 C ATOM 1082 O HIS A 68 -2.399 -0.533 4.062 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.488 -1.852 6.961 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.782 -2.628 8.034 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -2.128 -3.930 8.336 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -0.687 -2.341 8.786 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -1.196 -4.363 9.227 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.313 -3.433 9.541 1.00 1.51 N ATOM 0 H HIS A 68 -0.518 -0.917 5.434 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.178 -3.351 5.452 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.297 -0.788 7.098 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.564 -1.997 7.057 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -0.179 -1.388 8.792 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -1.180 -5.363 9.635 1.00 1.41 H new ATOM 0 HE2 HIS A 68 0.468 -3.506 10.193 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.794 -2.300 3.870 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.604 -1.776 2.814 1.00 0.38 C ATOM 1098 C LEU A 69 -6.015 -1.582 3.256 1.00 0.41 C ATOM 1099 O LEU A 69 -6.818 -2.473 3.527 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.554 -2.659 1.555 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.402 -2.171 0.368 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -4.797 -1.052 -0.495 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.584 -3.411 -0.523 1.00 1.14 C ATOM 0 H LEU A 69 -4.002 -3.272 4.097 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.187 -0.803 2.554 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.517 -2.738 1.229 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.881 -3.663 1.824 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.314 -1.734 0.775 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.489 -0.797 -1.297 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -4.618 -0.172 0.123 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -3.854 -1.392 -0.924 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.181 -3.147 -1.396 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.608 -3.773 -0.846 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.092 -4.193 0.041 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.505 -0.329 3.254 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.867 0.000 3.541 1.00 0.56 C ATOM 1117 C VAL A 70 -8.626 0.378 2.315 1.00 0.55 C ATOM 1118 O VAL A 70 -8.097 0.941 1.359 1.00 0.58 O ATOM 1119 CB VAL A 70 -8.019 1.073 4.577 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.422 1.374 5.130 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.188 0.658 5.803 1.00 0.97 C ATOM 0 H VAL A 70 -5.930 0.487 3.044 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.290 -0.916 3.953 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.710 1.974 4.046 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.358 2.174 5.868 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -10.076 1.684 4.315 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.828 0.478 5.600 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.277 1.420 6.578 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.555 -0.294 6.186 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.142 0.554 5.515 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.926 0.035 2.288 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.832 0.331 1.222 1.00 0.84 C ATOM 1133 C LEU A 71 -11.872 1.371 1.461 1.00 0.85 C ATOM 1134 O LEU A 71 -12.604 1.410 2.448 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.555 -0.898 0.648 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.638 -2.063 0.238 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.481 -3.228 -0.307 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.609 -1.556 -0.787 1.00 2.78 C ATOM 0 H LEU A 71 -10.369 -0.477 3.051 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.117 0.744 0.510 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.267 -1.260 1.390 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.132 -0.587 -0.223 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.093 -2.441 1.103 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.824 -4.049 -0.595 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.172 -3.569 0.464 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.046 -2.893 -1.177 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.955 -2.377 -1.082 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.129 -1.172 -1.665 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.013 -0.760 -0.341 1.00 2.78 H new