USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 381 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 28 THR OG1 : rot -47:sc= -4.63! USER MOD Set 1.2: A 75 SER OG : rot 91:sc= 0.702! USER MOD Single : A 23 THR OG1 : rot 27:sc= 0.654 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 170:sc= -0.266 USER MOD Single : A 35 LYS NZ :NH3+ -145:sc= 1.05 (180deg=-0.341) USER MOD Single : A 38 GLN : amide:sc= -2.68! C(o=-2.7!,f=-1.9!) USER MOD Single : A 39 MET CE :methyl -179:sc= -13.4! (180deg=-13.6!) USER MOD Single : A 42 LYS NZ :NH3+ 166:sc= -0.0245 (180deg=-0.245) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 155:sc= -6.51! (180deg=-9.72!) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 52 ASN : amide:sc= -12.3! K(o=-12!,f=-2.9) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -113:sc= 0.657 (180deg=-1.45!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -1.26 K(o=-1.3,f=-2.1) USER MOD Single : A 71 LYS NZ :NH3+ 150:sc= 1.3 (180deg=1.04) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 HIS : no HD1:sc= -9.91! C(o=-9.9!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 23 4.556 4.203 10.837 1.00 12.87 N ATOM 2 CA THR A 23 4.300 3.452 12.057 1.00 12.40 C ATOM 3 C THR A 23 2.800 3.324 12.305 1.00 11.26 C ATOM 4 O THR A 23 2.356 2.646 13.236 1.00 10.91 O ATOM 5 CB THR A 23 4.975 4.124 13.266 1.00 13.02 C ATOM 6 OG1 THR A 23 6.086 4.925 12.825 1.00 14.04 O ATOM 7 CG2 THR A 23 5.462 3.081 14.256 1.00 13.11 C ATOM 0 HA THR A 23 4.723 2.455 11.931 1.00 12.40 H new ATOM 0 HB THR A 23 4.241 4.760 13.760 1.00 13.02 H new ATOM 0 HG1 THR A 23 5.929 5.224 11.905 1.00 14.04 H new ATOM 0 HG21 THR A 23 5.936 3.577 15.103 1.00 13.11 H new ATOM 0 HG22 THR A 23 4.616 2.491 14.608 1.00 13.11 H new ATOM 0 HG23 THR A 23 6.184 2.426 13.769 1.00 13.11 H new ATOM 13 N SER A 24 2.027 3.977 11.454 1.00 10.84 N ATOM 14 CA SER A 24 0.579 3.947 11.550 1.00 9.88 C ATOM 15 C SER A 24 -0.013 3.574 10.199 1.00 8.88 C ATOM 16 O SER A 24 0.724 3.233 9.273 1.00 8.94 O ATOM 17 CB SER A 24 0.055 5.306 12.008 1.00 10.08 C ATOM 18 OG SER A 24 0.650 5.698 13.234 1.00 11.21 O ATOM 0 H SER A 24 2.384 4.540 10.682 1.00 10.84 H new ATOM 0 HA SER A 24 0.281 3.199 12.285 1.00 9.88 H new ATOM 0 HB2 SER A 24 0.263 6.055 11.244 1.00 10.08 H new ATOM 0 HB3 SER A 24 -1.028 5.261 12.124 1.00 10.08 H new ATOM 0 HG SER A 24 0.298 6.572 13.504 1.00 11.21 H new ATOM 24 N SER A 25 -1.330 3.624 10.079 1.00 8.15 N ATOM 25 CA SER A 25 -1.976 3.281 8.823 1.00 7.30 C ATOM 26 C SER A 25 -3.308 3.995 8.651 1.00 6.57 C ATOM 27 O SER A 25 -4.060 3.709 7.717 1.00 5.75 O ATOM 28 CB SER A 25 -2.177 1.773 8.733 1.00 6.88 C ATOM 29 OG SER A 25 -0.930 1.095 8.814 1.00 7.76 O ATOM 0 H SER A 25 -1.967 3.896 10.828 1.00 8.15 H new ATOM 0 HA SER A 25 -1.320 3.612 8.017 1.00 7.30 H new ATOM 0 HB2 SER A 25 -2.831 1.439 9.539 1.00 6.88 H new ATOM 0 HB3 SER A 25 -2.673 1.522 7.795 1.00 6.88 H new ATOM 0 HG SER A 25 -1.087 0.133 8.917 1.00 7.76 H new ATOM 35 N LEU A 26 -3.597 4.936 9.531 1.00 7.14 N ATOM 36 CA LEU A 26 -4.842 5.673 9.439 1.00 6.89 C ATOM 37 C LEU A 26 -5.051 6.106 7.998 1.00 6.55 C ATOM 38 O LEU A 26 -6.069 5.800 7.378 1.00 6.21 O ATOM 39 CB LEU A 26 -4.839 6.901 10.356 1.00 8.07 C ATOM 40 CG LEU A 26 -4.984 6.616 11.853 1.00 8.57 C ATOM 41 CD1 LEU A 26 -6.104 5.622 12.104 1.00 8.82 C ATOM 42 CD2 LEU A 26 -3.677 6.101 12.429 1.00 8.94 C ATOM 0 H LEU A 26 -2.994 5.205 10.309 1.00 7.14 H new ATOM 0 HA LEU A 26 -5.655 5.023 9.762 1.00 6.89 H new ATOM 0 HB2 LEU A 26 -3.909 7.447 10.198 1.00 8.07 H new ATOM 0 HB3 LEU A 26 -5.651 7.561 10.051 1.00 8.07 H new ATOM 0 HG LEU A 26 -5.236 7.550 12.354 1.00 8.57 H new ATOM 0 HD11 LEU A 26 -6.190 5.433 13.174 1.00 8.82 H new ATOM 0 HD12 LEU A 26 -7.043 6.030 11.731 1.00 8.82 H new ATOM 0 HD13 LEU A 26 -5.884 4.688 11.588 1.00 8.82 H new ATOM 0 HD21 LEU A 26 -3.801 5.905 13.494 1.00 8.94 H new ATOM 0 HD22 LEU A 26 -3.393 5.179 11.921 1.00 8.94 H new ATOM 0 HD23 LEU A 26 -2.897 6.849 12.287 1.00 8.94 H new ATOM 50 N GLU A 27 -4.066 6.799 7.460 1.00 6.94 N ATOM 51 CA GLU A 27 -4.142 7.270 6.090 1.00 7.02 C ATOM 52 C GLU A 27 -4.257 6.092 5.129 1.00 6.28 C ATOM 53 O GLU A 27 -4.851 6.210 4.059 1.00 6.42 O ATOM 54 CB GLU A 27 -2.927 8.130 5.749 1.00 8.04 C ATOM 55 CG GLU A 27 -1.598 7.491 6.102 1.00 8.35 C ATOM 56 CD GLU A 27 -0.503 8.520 6.261 1.00 9.32 C ATOM 57 OE1 GLU A 27 -0.564 9.574 5.593 1.00 9.75 O ATOM 58 OE2 GLU A 27 0.443 8.269 7.036 1.00 9.81 O ATOM 0 H GLU A 27 -3.206 7.048 7.949 1.00 6.94 H new ATOM 0 HA GLU A 27 -5.034 7.887 5.985 1.00 7.02 H new ATOM 0 HB2 GLU A 27 -2.940 8.351 4.682 1.00 8.04 H new ATOM 0 HB3 GLU A 27 -3.011 9.082 6.273 1.00 8.04 H new ATOM 0 HG2 GLU A 27 -1.702 6.925 7.028 1.00 8.35 H new ATOM 0 HG3 GLU A 27 -1.319 6.781 5.324 1.00 8.35 H new ATOM 65 N THR A 28 -3.703 4.955 5.520 1.00 5.77 N ATOM 66 CA THR A 28 -3.762 3.766 4.692 1.00 5.34 C ATOM 67 C THR A 28 -5.155 3.188 4.720 1.00 4.42 C ATOM 68 O THR A 28 -5.596 2.518 3.783 1.00 4.45 O ATOM 69 CB THR A 28 -2.777 2.703 5.183 1.00 6.15 C ATOM 70 OG1 THR A 28 -1.829 3.306 6.061 1.00 6.89 O ATOM 71 CG2 THR A 28 -2.057 2.060 4.013 1.00 6.42 C ATOM 0 H THR A 28 -3.209 4.833 6.404 1.00 5.77 H new ATOM 0 HA THR A 28 -3.495 4.054 3.675 1.00 5.34 H new ATOM 0 HB THR A 28 -3.330 1.929 5.715 1.00 6.15 H new ATOM 0 HG1 THR A 28 -1.491 4.134 5.659 1.00 6.89 H new ATOM 0 HG21 THR A 28 -1.361 1.307 4.383 1.00 6.42 H new ATOM 0 HG22 THR A 28 -2.785 1.588 3.353 1.00 6.42 H new ATOM 0 HG23 THR A 28 -1.507 2.822 3.461 1.00 6.42 H new ATOM 77 N ILE A 29 -5.835 3.442 5.814 1.00 4.01 N ATOM 78 CA ILE A 29 -7.172 2.951 6.000 1.00 3.56 C ATOM 79 C ILE A 29 -8.100 3.470 4.921 1.00 3.24 C ATOM 80 O ILE A 29 -8.807 4.467 5.091 1.00 3.39 O ATOM 81 CB ILE A 29 -7.702 3.306 7.384 1.00 3.83 C ATOM 82 CG1 ILE A 29 -6.831 2.599 8.414 1.00 4.31 C ATOM 83 CG2 ILE A 29 -9.164 2.908 7.532 1.00 4.34 C ATOM 84 CD1 ILE A 29 -7.532 2.309 9.724 1.00 5.20 C ATOM 0 H ILE A 29 -5.475 3.992 6.594 1.00 4.01 H new ATOM 0 HA ILE A 29 -7.137 1.864 5.921 1.00 3.56 H new ATOM 0 HB ILE A 29 -7.656 4.384 7.535 1.00 3.83 H new ATOM 0 HG12 ILE A 29 -6.475 1.660 7.990 1.00 4.31 H new ATOM 0 HG13 ILE A 29 -5.952 3.212 8.613 1.00 4.31 H new ATOM 0 HG21 ILE A 29 -9.514 3.174 8.529 1.00 4.34 H new ATOM 0 HG22 ILE A 29 -9.761 3.432 6.786 1.00 4.34 H new ATOM 0 HG23 ILE A 29 -9.265 1.832 7.387 1.00 4.34 H new ATOM 0 HD11 ILE A 29 -6.843 1.805 10.402 1.00 5.20 H new ATOM 0 HD12 ILE A 29 -7.864 3.245 10.174 1.00 5.20 H new ATOM 0 HD13 ILE A 29 -8.395 1.668 9.541 1.00 5.20 H new ATOM 91 N GLU A 30 -8.040 2.793 3.805 1.00 3.49 N ATOM 92 CA GLU A 30 -8.851 3.071 2.649 1.00 3.95 C ATOM 93 C GLU A 30 -9.142 1.727 2.012 1.00 4.11 C ATOM 94 O GLU A 30 -8.444 1.295 1.098 1.00 4.90 O ATOM 95 CB GLU A 30 -8.105 3.994 1.690 1.00 4.63 C ATOM 96 CG GLU A 30 -7.518 5.215 2.378 1.00 4.77 C ATOM 97 CD GLU A 30 -8.092 6.509 1.843 1.00 5.42 C ATOM 98 OE1 GLU A 30 -9.221 6.872 2.237 1.00 5.89 O ATOM 99 OE2 GLU A 30 -7.414 7.179 1.033 1.00 5.77 O ATOM 0 H GLU A 30 -7.404 2.007 3.671 1.00 3.49 H new ATOM 0 HA GLU A 30 -9.777 3.582 2.913 1.00 3.95 H new ATOM 0 HB2 GLU A 30 -7.303 3.436 1.207 1.00 4.63 H new ATOM 0 HB3 GLU A 30 -8.786 4.319 0.904 1.00 4.63 H new ATOM 0 HG2 GLU A 30 -7.708 5.152 3.449 1.00 4.77 H new ATOM 0 HG3 GLU A 30 -6.436 5.218 2.246 1.00 4.77 H new ATOM 106 N GLY A 31 -10.149 1.048 2.537 1.00 3.73 N ATOM 107 CA GLY A 31 -10.450 -0.283 2.074 1.00 4.17 C ATOM 108 C GLY A 31 -9.425 -1.200 2.668 1.00 3.45 C ATOM 109 O GLY A 31 -9.049 -2.228 2.100 1.00 3.82 O ATOM 0 H GLY A 31 -10.761 1.397 3.275 1.00 3.73 H new ATOM 0 HA2 GLY A 31 -11.454 -0.579 2.379 1.00 4.17 H new ATOM 0 HA3 GLY A 31 -10.421 -0.327 0.985 1.00 4.17 H new ATOM 113 N VAL A 32 -8.976 -0.784 3.838 1.00 2.72 N ATOM 114 CA VAL A 32 -7.958 -1.473 4.585 1.00 2.24 C ATOM 115 C VAL A 32 -8.532 -2.453 5.569 1.00 2.14 C ATOM 116 O VAL A 32 -9.636 -2.291 6.093 1.00 2.77 O ATOM 117 CB VAL A 32 -7.090 -0.456 5.338 1.00 2.31 C ATOM 118 CG1 VAL A 32 -6.751 -0.917 6.745 1.00 2.61 C ATOM 119 CG2 VAL A 32 -5.840 -0.128 4.551 1.00 2.78 C ATOM 0 H VAL A 32 -9.320 0.059 4.298 1.00 2.72 H new ATOM 0 HA VAL A 32 -7.358 -2.034 3.868 1.00 2.24 H new ATOM 0 HB VAL A 32 -7.678 0.456 5.441 1.00 2.31 H new ATOM 0 HG11 VAL A 32 -6.136 -0.163 7.236 1.00 2.61 H new ATOM 0 HG12 VAL A 32 -7.671 -1.061 7.312 1.00 2.61 H new ATOM 0 HG13 VAL A 32 -6.203 -1.858 6.697 1.00 2.61 H new ATOM 0 HG21 VAL A 32 -5.241 0.595 5.105 1.00 2.78 H new ATOM 0 HG22 VAL A 32 -5.259 -1.037 4.395 1.00 2.78 H new ATOM 0 HG23 VAL A 32 -6.118 0.295 3.586 1.00 2.78 H new ATOM 125 N GLY A 33 -7.757 -3.475 5.795 1.00 1.69 N ATOM 126 CA GLY A 33 -8.140 -4.522 6.713 1.00 1.86 C ATOM 127 C GLY A 33 -8.396 -5.846 6.018 1.00 1.69 C ATOM 128 O GLY A 33 -8.055 -6.900 6.552 1.00 1.88 O ATOM 0 H GLY A 33 -6.847 -3.611 5.354 1.00 1.69 H new ATOM 0 HA2 GLY A 33 -7.354 -4.653 7.457 1.00 1.86 H new ATOM 0 HA3 GLY A 33 -9.039 -4.218 7.249 1.00 1.86 H new ATOM 132 N PRO A 34 -8.983 -5.827 4.817 1.00 1.60 N ATOM 133 CA PRO A 34 -9.278 -7.055 4.088 1.00 1.62 C ATOM 134 C PRO A 34 -8.011 -7.749 3.601 1.00 1.33 C ATOM 135 O PRO A 34 -7.544 -8.723 4.199 1.00 1.51 O ATOM 136 CB PRO A 34 -10.133 -6.583 2.911 1.00 1.79 C ATOM 137 CG PRO A 34 -9.822 -5.137 2.737 1.00 1.90 C ATOM 138 CD PRO A 34 -9.393 -4.622 4.080 1.00 1.84 C ATOM 0 HA PRO A 34 -9.781 -7.793 4.713 1.00 1.62 H new ATOM 0 HB2 PRO A 34 -9.898 -7.145 2.007 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -11.194 -6.733 3.113 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -9.032 -4.997 1.999 1.00 1.90 H new ATOM 0 HG3 PRO A 34 -10.695 -4.594 2.376 1.00 1.90 H new ATOM 0 HD2 PRO A 34 -8.571 -3.912 3.990 1.00 1.84 H new ATOM 0 HD3 PRO A 34 -10.208 -4.104 4.586 1.00 1.84 H new ATOM 146 N LYS A 35 -7.461 -7.234 2.517 1.00 1.11 N ATOM 147 CA LYS A 35 -6.241 -7.758 1.929 1.00 0.99 C ATOM 148 C LYS A 35 -5.488 -6.612 1.298 1.00 0.77 C ATOM 149 O LYS A 35 -4.355 -6.746 0.858 1.00 0.72 O ATOM 150 CB LYS A 35 -6.537 -8.847 0.899 1.00 1.27 C ATOM 151 CG LYS A 35 -7.187 -10.083 1.501 1.00 1.65 C ATOM 152 CD LYS A 35 -6.285 -10.754 2.530 1.00 2.10 C ATOM 153 CE LYS A 35 -7.030 -11.827 3.306 1.00 2.80 C ATOM 154 NZ LYS A 35 -8.276 -11.300 3.918 1.00 3.09 N ATOM 0 H LYS A 35 -7.850 -6.435 2.016 1.00 1.11 H new ATOM 0 HA LYS A 35 -5.634 -8.220 2.708 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -7.191 -8.440 0.128 1.00 1.27 H new ATOM 0 HB3 LYS A 35 -5.607 -9.136 0.409 1.00 1.27 H new ATOM 0 HG2 LYS A 35 -8.130 -9.805 1.971 1.00 1.65 H new ATOM 0 HG3 LYS A 35 -7.423 -10.792 0.708 1.00 1.65 H new ATOM 0 HD2 LYS A 35 -5.425 -11.197 2.028 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -5.899 -10.005 3.221 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -7.274 -12.654 2.640 1.00 2.80 H new ATOM 0 HE3 LYS A 35 -6.383 -12.227 4.086 1.00 2.80 H new ATOM 0 HZ1 LYS A 35 -8.436 -11.764 4.835 1.00 3.09 H new ATOM 0 HZ2 LYS A 35 -8.186 -10.274 4.061 1.00 3.09 H new ATOM 0 HZ3 LYS A 35 -9.081 -11.492 3.288 1.00 3.09 H new ATOM 168 N ARG A 36 -6.145 -5.470 1.305 1.00 0.85 N ATOM 169 CA ARG A 36 -5.653 -4.256 0.749 1.00 0.99 C ATOM 170 C ARG A 36 -4.186 -4.033 1.090 1.00 0.92 C ATOM 171 O ARG A 36 -3.373 -3.759 0.212 1.00 0.97 O ATOM 172 CB ARG A 36 -6.532 -3.171 1.339 1.00 1.30 C ATOM 173 CG ARG A 36 -5.777 -1.974 1.848 1.00 2.08 C ATOM 174 CD ARG A 36 -5.415 -1.048 0.724 1.00 1.96 C ATOM 175 NE ARG A 36 -6.567 -0.283 0.250 1.00 2.69 N ATOM 176 CZ ARG A 36 -7.277 -0.596 -0.831 1.00 3.46 C ATOM 177 NH1 ARG A 36 -6.960 -1.666 -1.552 1.00 3.76 N ATOM 178 NH2 ARG A 36 -8.313 0.158 -1.182 1.00 4.32 N ATOM 0 H ARG A 36 -7.073 -5.374 1.718 1.00 0.85 H new ATOM 0 HA ARG A 36 -5.694 -4.266 -0.340 1.00 0.99 H new ATOM 0 HB2 ARG A 36 -7.243 -2.843 0.581 1.00 1.30 H new ATOM 0 HB3 ARG A 36 -7.113 -3.595 2.158 1.00 1.30 H new ATOM 0 HG2 ARG A 36 -6.383 -1.442 2.581 1.00 2.08 H new ATOM 0 HG3 ARG A 36 -4.872 -2.301 2.360 1.00 2.08 H new ATOM 0 HD2 ARG A 36 -4.636 -0.362 1.057 1.00 1.96 H new ATOM 0 HD3 ARG A 36 -4.999 -1.626 -0.102 1.00 1.96 H new ATOM 0 HE ARG A 36 -6.844 0.543 0.781 1.00 2.69 H new ATOM 0 HH11 ARG A 36 -6.170 -2.250 -1.277 1.00 3.76 H new ATOM 0 HH12 ARG A 36 -7.506 -1.903 -2.380 1.00 3.76 H new ATOM 0 HH21 ARG A 36 -8.562 0.974 -0.623 1.00 4.32 H new ATOM 0 HH22 ARG A 36 -8.859 -0.079 -2.010 1.00 4.32 H new ATOM 190 N ARG A 37 -3.848 -4.143 2.355 1.00 0.98 N ATOM 191 CA ARG A 37 -2.473 -3.965 2.770 1.00 1.15 C ATOM 192 C ARG A 37 -1.678 -5.198 2.390 1.00 0.98 C ATOM 193 O ARG A 37 -0.560 -5.109 1.877 1.00 1.10 O ATOM 194 CB ARG A 37 -2.396 -3.720 4.273 1.00 1.43 C ATOM 195 CG ARG A 37 -2.934 -2.371 4.691 1.00 1.65 C ATOM 196 CD ARG A 37 -1.998 -1.257 4.283 1.00 2.38 C ATOM 197 NE ARG A 37 -0.708 -1.333 4.964 1.00 2.87 N ATOM 198 CZ ARG A 37 -0.309 -0.479 5.903 1.00 3.44 C ATOM 199 NH1 ARG A 37 -1.137 0.457 6.350 1.00 3.74 N ATOM 200 NH2 ARG A 37 0.916 -0.578 6.406 1.00 4.10 N ATOM 0 H ARG A 37 -4.500 -4.353 3.110 1.00 0.98 H new ATOM 0 HA ARG A 37 -2.052 -3.094 2.267 1.00 1.15 H new ATOM 0 HB2 ARG A 37 -2.954 -4.501 4.790 1.00 1.43 H new ATOM 0 HB3 ARG A 37 -1.358 -3.804 4.594 1.00 1.43 H new ATOM 0 HG2 ARG A 37 -3.913 -2.211 4.238 1.00 1.65 H new ATOM 0 HG3 ARG A 37 -3.076 -2.352 5.772 1.00 1.65 H new ATOM 0 HD2 ARG A 37 -1.839 -1.297 3.205 1.00 2.38 H new ATOM 0 HD3 ARG A 37 -2.465 -0.296 4.501 1.00 2.38 H new ATOM 0 HE ARG A 37 -0.073 -2.088 4.703 1.00 2.87 H new ATOM 0 HH11 ARG A 37 -2.083 0.523 5.974 1.00 3.74 H new ATOM 0 HH12 ARG A 37 -0.828 1.110 7.070 1.00 3.74 H new ATOM 0 HH21 ARG A 37 1.547 -1.307 6.072 1.00 4.10 H new ATOM 0 HH22 ARG A 37 1.226 0.075 7.126 1.00 4.10 H new ATOM 212 N GLN A 38 -2.270 -6.348 2.634 1.00 0.83 N ATOM 213 CA GLN A 38 -1.628 -7.602 2.307 1.00 0.84 C ATOM 214 C GLN A 38 -1.187 -7.580 0.860 1.00 0.68 C ATOM 215 O GLN A 38 -0.137 -8.110 0.514 1.00 0.73 O ATOM 216 CB GLN A 38 -2.579 -8.770 2.546 1.00 0.91 C ATOM 217 CG GLN A 38 -2.276 -9.547 3.813 1.00 1.48 C ATOM 218 CD GLN A 38 -3.385 -10.505 4.190 1.00 1.79 C ATOM 219 OE1 GLN A 38 -4.348 -10.125 4.860 1.00 2.13 O ATOM 220 NE2 GLN A 38 -3.259 -11.753 3.777 1.00 2.29 N ATOM 0 H GLN A 38 -3.194 -6.440 3.057 1.00 0.83 H new ATOM 0 HA GLN A 38 -0.758 -7.732 2.950 1.00 0.84 H new ATOM 0 HB2 GLN A 38 -3.600 -8.392 2.596 1.00 0.91 H new ATOM 0 HB3 GLN A 38 -2.531 -9.448 1.693 1.00 0.91 H new ATOM 0 HG2 GLN A 38 -1.349 -10.105 3.679 1.00 1.48 H new ATOM 0 HG3 GLN A 38 -2.111 -8.848 4.633 1.00 1.48 H new ATOM 0 HE21 GLN A 38 -2.447 -12.028 3.224 1.00 2.29 H new ATOM 0 HE22 GLN A 38 -3.974 -12.442 4.011 1.00 2.29 H new ATOM 228 N MET A 39 -1.974 -6.930 0.020 1.00 0.59 N ATOM 229 CA MET A 39 -1.664 -6.859 -1.394 1.00 0.57 C ATOM 230 C MET A 39 -0.189 -6.589 -1.578 1.00 0.45 C ATOM 231 O MET A 39 0.533 -7.380 -2.175 1.00 0.46 O ATOM 232 CB MET A 39 -2.485 -5.770 -2.077 1.00 0.72 C ATOM 233 CG MET A 39 -3.981 -5.995 -1.977 1.00 0.86 C ATOM 234 SD MET A 39 -4.939 -4.788 -2.904 1.00 1.35 S ATOM 235 CE MET A 39 -4.218 -3.256 -2.328 1.00 2.17 C ATOM 0 H MET A 39 -2.829 -6.446 0.293 1.00 0.59 H new ATOM 0 HA MET A 39 -1.918 -7.814 -1.854 1.00 0.57 H new ATOM 0 HB2 MET A 39 -2.239 -4.806 -1.632 1.00 0.72 H new ATOM 0 HB3 MET A 39 -2.202 -5.717 -3.128 1.00 0.72 H new ATOM 0 HG2 MET A 39 -4.217 -6.995 -2.341 1.00 0.86 H new ATOM 0 HG3 MET A 39 -4.279 -5.959 -0.929 1.00 0.86 H new ATOM 0 HE1 MET A 39 -4.723 -2.415 -2.803 1.00 2.17 H new ATOM 0 HE2 MET A 39 -4.332 -3.184 -1.246 1.00 2.17 H new ATOM 0 HE3 MET A 39 -3.159 -3.234 -2.583 1.00 2.17 H new ATOM 245 N LEU A 40 0.263 -5.475 -1.034 1.00 0.43 N ATOM 246 CA LEU A 40 1.655 -5.110 -1.141 1.00 0.39 C ATOM 247 C LEU A 40 2.518 -6.309 -0.784 1.00 0.32 C ATOM 248 O LEU A 40 3.410 -6.701 -1.533 1.00 0.33 O ATOM 249 CB LEU A 40 1.958 -3.936 -0.218 1.00 0.51 C ATOM 250 CG LEU A 40 1.252 -2.635 -0.596 1.00 0.73 C ATOM 251 CD1 LEU A 40 1.575 -2.248 -2.031 1.00 1.45 C ATOM 252 CD2 LEU A 40 -0.252 -2.756 -0.405 1.00 0.91 C ATOM 0 H LEU A 40 -0.314 -4.812 -0.516 1.00 0.43 H new ATOM 0 HA LEU A 40 1.876 -4.806 -2.164 1.00 0.39 H new ATOM 0 HB2 LEU A 40 1.674 -4.207 0.799 1.00 0.51 H new ATOM 0 HB3 LEU A 40 3.034 -3.762 -0.213 1.00 0.51 H new ATOM 0 HG LEU A 40 1.617 -1.850 0.066 1.00 0.73 H new ATOM 0 HD11 LEU A 40 1.063 -1.319 -2.281 1.00 1.45 H new ATOM 0 HD12 LEU A 40 2.651 -2.109 -2.137 1.00 1.45 H new ATOM 0 HD13 LEU A 40 1.243 -3.038 -2.704 1.00 1.45 H new ATOM 0 HD21 LEU A 40 -0.731 -1.816 -0.681 1.00 0.91 H new ATOM 0 HD22 LEU A 40 -0.636 -3.558 -1.036 1.00 0.91 H new ATOM 0 HD23 LEU A 40 -0.469 -2.981 0.639 1.00 0.91 H new ATOM 260 N LEU A 41 2.211 -6.915 0.354 1.00 0.34 N ATOM 261 CA LEU A 41 2.954 -8.071 0.831 1.00 0.37 C ATOM 262 C LEU A 41 2.866 -9.221 -0.154 1.00 0.36 C ATOM 263 O LEU A 41 3.830 -9.948 -0.355 1.00 0.45 O ATOM 264 CB LEU A 41 2.432 -8.504 2.202 1.00 0.46 C ATOM 265 CG LEU A 41 3.137 -7.848 3.388 1.00 0.61 C ATOM 266 CD1 LEU A 41 4.281 -8.723 3.870 1.00 0.99 C ATOM 267 CD2 LEU A 41 3.650 -6.477 2.996 1.00 0.91 C ATOM 0 H LEU A 41 1.449 -6.623 0.966 1.00 0.34 H new ATOM 0 HA LEU A 41 4.002 -7.787 0.924 1.00 0.37 H new ATOM 0 HB2 LEU A 41 1.367 -8.278 2.259 1.00 0.46 H new ATOM 0 HB3 LEU A 41 2.533 -9.586 2.289 1.00 0.46 H new ATOM 0 HG LEU A 41 2.422 -7.734 4.202 1.00 0.61 H new ATOM 0 HD11 LEU A 41 4.775 -8.244 4.715 1.00 0.99 H new ATOM 0 HD12 LEU A 41 3.892 -9.693 4.180 1.00 0.99 H new ATOM 0 HD13 LEU A 41 4.999 -8.861 3.062 1.00 0.99 H new ATOM 0 HD21 LEU A 41 4.151 -6.018 3.849 1.00 0.91 H new ATOM 0 HD22 LEU A 41 4.355 -6.575 2.171 1.00 0.91 H new ATOM 0 HD23 LEU A 41 2.814 -5.850 2.686 1.00 0.91 H new ATOM 275 N LYS A 42 1.712 -9.375 -0.769 1.00 0.40 N ATOM 276 CA LYS A 42 1.502 -10.435 -1.742 1.00 0.48 C ATOM 277 C LYS A 42 2.106 -10.029 -3.076 1.00 0.46 C ATOM 278 O LYS A 42 2.386 -10.862 -3.942 1.00 0.55 O ATOM 279 CB LYS A 42 0.007 -10.724 -1.890 1.00 0.59 C ATOM 280 CG LYS A 42 -0.566 -11.554 -0.751 1.00 0.75 C ATOM 281 CD LYS A 42 -0.034 -11.095 0.596 1.00 0.98 C ATOM 282 CE LYS A 42 -0.534 -11.977 1.727 1.00 1.27 C ATOM 283 NZ LYS A 42 -0.046 -13.374 1.602 1.00 1.83 N ATOM 0 H LYS A 42 0.900 -8.778 -0.614 1.00 0.40 H new ATOM 0 HA LYS A 42 1.993 -11.345 -1.398 1.00 0.48 H new ATOM 0 HB2 LYS A 42 -0.534 -9.779 -1.948 1.00 0.59 H new ATOM 0 HB3 LYS A 42 -0.163 -11.247 -2.831 1.00 0.59 H new ATOM 0 HG2 LYS A 42 -1.654 -11.481 -0.758 1.00 0.75 H new ATOM 0 HG3 LYS A 42 -0.316 -12.604 -0.903 1.00 0.75 H new ATOM 0 HD2 LYS A 42 1.056 -11.106 0.580 1.00 0.98 H new ATOM 0 HD3 LYS A 42 -0.339 -10.064 0.776 1.00 0.98 H new ATOM 0 HE2 LYS A 42 -0.207 -11.563 2.681 1.00 1.27 H new ATOM 0 HE3 LYS A 42 -1.624 -11.973 1.735 1.00 1.27 H new ATOM 0 HZ1 LYS A 42 -0.205 -13.879 2.497 1.00 1.83 H new ATOM 0 HZ2 LYS A 42 -0.562 -13.855 0.838 1.00 1.83 H new ATOM 0 HZ3 LYS A 42 0.971 -13.368 1.383 1.00 1.83 H new ATOM 297 N TYR A 43 2.306 -8.734 -3.225 1.00 0.40 N ATOM 298 CA TYR A 43 2.871 -8.175 -4.439 1.00 0.42 C ATOM 299 C TYR A 43 4.392 -8.167 -4.371 1.00 0.42 C ATOM 300 O TYR A 43 5.070 -8.219 -5.393 1.00 0.55 O ATOM 301 CB TYR A 43 2.348 -6.752 -4.646 1.00 0.45 C ATOM 302 CG TYR A 43 1.119 -6.682 -5.526 1.00 0.54 C ATOM 303 CD1 TYR A 43 1.221 -6.783 -6.907 1.00 0.77 C ATOM 304 CD2 TYR A 43 -0.144 -6.506 -4.973 1.00 0.71 C ATOM 305 CE1 TYR A 43 0.098 -6.714 -7.712 1.00 0.96 C ATOM 306 CE2 TYR A 43 -1.269 -6.438 -5.771 1.00 0.86 C ATOM 307 CZ TYR A 43 -1.139 -6.563 -7.144 1.00 0.93 C ATOM 308 OH TYR A 43 -2.260 -6.468 -7.935 1.00 1.17 O ATOM 0 H TYR A 43 2.082 -8.041 -2.511 1.00 0.40 H new ATOM 0 HA TYR A 43 2.568 -8.796 -5.282 1.00 0.42 H new ATOM 0 HB2 TYR A 43 2.115 -6.314 -3.675 1.00 0.45 H new ATOM 0 HB3 TYR A 43 3.137 -6.144 -5.089 1.00 0.45 H new ATOM 0 HD1 TYR A 43 2.192 -6.918 -7.360 1.00 0.77 H new ATOM 0 HD2 TYR A 43 -0.247 -6.421 -3.901 1.00 0.71 H new ATOM 0 HE1 TYR A 43 0.197 -6.779 -8.786 1.00 0.96 H new ATOM 0 HE2 TYR A 43 -2.242 -6.289 -5.328 1.00 0.86 H new ATOM 0 HH TYR A 43 -3.053 -6.366 -7.368 1.00 1.17 H new ATOM 318 N MET A 44 4.917 -8.091 -3.160 1.00 0.34 N ATOM 319 CA MET A 44 6.363 -8.070 -2.950 1.00 0.40 C ATOM 320 C MET A 44 6.848 -9.347 -2.284 1.00 0.39 C ATOM 321 O MET A 44 7.896 -9.890 -2.640 1.00 0.52 O ATOM 322 CB MET A 44 6.732 -6.885 -2.069 1.00 0.42 C ATOM 323 CG MET A 44 6.135 -6.976 -0.672 1.00 0.44 C ATOM 324 SD MET A 44 6.199 -5.411 0.210 1.00 0.96 S ATOM 325 CE MET A 44 5.486 -4.317 -1.018 1.00 1.37 C ATOM 0 H MET A 44 4.366 -8.043 -2.303 1.00 0.34 H new ATOM 0 HA MET A 44 6.841 -7.985 -3.926 1.00 0.40 H new ATOM 0 HB2 MET A 44 7.817 -6.821 -1.991 1.00 0.42 H new ATOM 0 HB3 MET A 44 6.392 -5.965 -2.545 1.00 0.42 H new ATOM 0 HG2 MET A 44 5.099 -7.306 -0.745 1.00 0.44 H new ATOM 0 HG3 MET A 44 6.671 -7.733 -0.100 1.00 0.44 H new ATOM 0 HE1 MET A 44 5.048 -3.451 -0.523 1.00 1.37 H new ATOM 0 HE2 MET A 44 6.264 -3.986 -1.706 1.00 1.37 H new ATOM 0 HE3 MET A 44 4.712 -4.848 -1.573 1.00 1.37 H new ATOM 335 N GLY A 45 6.071 -9.825 -1.329 1.00 0.32 N ATOM 336 CA GLY A 45 6.427 -11.029 -0.608 1.00 0.40 C ATOM 337 C GLY A 45 7.205 -10.718 0.649 1.00 0.37 C ATOM 338 O GLY A 45 8.126 -11.445 1.021 1.00 0.51 O ATOM 0 H GLY A 45 5.192 -9.398 -1.037 1.00 0.32 H new ATOM 0 HA2 GLY A 45 5.522 -11.579 -0.349 1.00 0.40 H new ATOM 0 HA3 GLY A 45 7.021 -11.677 -1.253 1.00 0.40 H new ATOM 342 N GLY A 46 6.830 -9.632 1.310 1.00 0.32 N ATOM 343 CA GLY A 46 7.505 -9.235 2.524 1.00 0.40 C ATOM 344 C GLY A 46 7.419 -7.744 2.731 1.00 0.32 C ATOM 345 O GLY A 46 7.908 -6.972 1.907 1.00 0.30 O ATOM 0 H GLY A 46 6.067 -9.018 1.024 1.00 0.32 H new ATOM 0 HA2 GLY A 46 7.060 -9.750 3.376 1.00 0.40 H new ATOM 0 HA3 GLY A 46 8.551 -9.539 2.478 1.00 0.40 H new ATOM 349 N LEU A 47 6.789 -7.332 3.815 1.00 0.33 N ATOM 350 CA LEU A 47 6.625 -5.917 4.101 1.00 0.32 C ATOM 351 C LEU A 47 7.896 -5.161 3.798 1.00 0.29 C ATOM 352 O LEU A 47 7.859 -4.035 3.322 1.00 0.30 O ATOM 353 CB LEU A 47 6.245 -5.703 5.556 1.00 0.43 C ATOM 354 CG LEU A 47 6.132 -4.244 5.993 1.00 0.67 C ATOM 355 CD1 LEU A 47 4.910 -3.590 5.370 1.00 1.30 C ATOM 356 CD2 LEU A 47 6.079 -4.141 7.506 1.00 1.21 C ATOM 0 H LEU A 47 6.382 -7.956 4.512 1.00 0.33 H new ATOM 0 HA LEU A 47 5.825 -5.540 3.465 1.00 0.32 H new ATOM 0 HB2 LEU A 47 5.291 -6.196 5.741 1.00 0.43 H new ATOM 0 HB3 LEU A 47 6.986 -6.197 6.184 1.00 0.43 H new ATOM 0 HG LEU A 47 7.019 -3.714 5.644 1.00 0.67 H new ATOM 0 HD11 LEU A 47 4.848 -2.551 5.694 1.00 1.30 H new ATOM 0 HD12 LEU A 47 4.992 -3.627 4.284 1.00 1.30 H new ATOM 0 HD13 LEU A 47 4.012 -4.122 5.685 1.00 1.30 H new ATOM 0 HD21 LEU A 47 5.999 -3.094 7.797 1.00 1.21 H new ATOM 0 HD22 LEU A 47 5.213 -4.688 7.878 1.00 1.21 H new ATOM 0 HD23 LEU A 47 6.988 -4.567 7.932 1.00 1.21 H new ATOM 364 N GLN A 48 9.015 -5.784 4.075 1.00 0.36 N ATOM 365 CA GLN A 48 10.296 -5.167 3.823 1.00 0.41 C ATOM 366 C GLN A 48 10.258 -4.456 2.490 1.00 0.36 C ATOM 367 O GLN A 48 10.644 -3.291 2.361 1.00 0.38 O ATOM 368 CB GLN A 48 11.374 -6.230 3.775 1.00 0.57 C ATOM 369 CG GLN A 48 12.762 -5.667 3.597 1.00 0.76 C ATOM 370 CD GLN A 48 13.826 -6.738 3.539 1.00 1.41 C ATOM 371 OE1 GLN A 48 13.586 -7.850 3.059 1.00 2.15 O ATOM 372 NE2 GLN A 48 15.006 -6.414 4.036 1.00 2.02 N ATOM 0 H GLN A 48 9.066 -6.720 4.476 1.00 0.36 H new ATOM 0 HA GLN A 48 10.512 -4.456 4.621 1.00 0.41 H new ATOM 0 HB2 GLN A 48 11.341 -6.812 4.696 1.00 0.57 H new ATOM 0 HB3 GLN A 48 11.161 -6.917 2.956 1.00 0.57 H new ATOM 0 HG2 GLN A 48 12.795 -5.078 2.680 1.00 0.76 H new ATOM 0 HG3 GLN A 48 12.982 -4.987 4.420 1.00 0.76 H new ATOM 0 HE21 GLN A 48 15.158 -5.482 4.422 1.00 2.02 H new ATOM 0 HE22 GLN A 48 15.765 -7.095 4.033 1.00 2.02 H new ATOM 380 N GLY A 49 9.757 -5.173 1.508 1.00 0.44 N ATOM 381 CA GLY A 49 9.667 -4.639 0.173 1.00 0.51 C ATOM 382 C GLY A 49 8.812 -3.404 0.151 1.00 0.45 C ATOM 383 O GLY A 49 9.084 -2.452 -0.584 1.00 0.55 O ATOM 0 H GLY A 49 9.407 -6.125 1.612 1.00 0.44 H new ATOM 0 HA2 GLY A 49 10.665 -4.403 -0.198 1.00 0.51 H new ATOM 0 HA3 GLY A 49 9.247 -5.390 -0.497 1.00 0.51 H new ATOM 387 N LEU A 50 7.800 -3.418 0.985 1.00 0.37 N ATOM 388 CA LEU A 50 6.870 -2.318 1.091 1.00 0.43 C ATOM 389 C LEU A 50 7.503 -1.160 1.845 1.00 0.40 C ATOM 390 O LEU A 50 7.399 -0.004 1.445 1.00 0.56 O ATOM 391 CB LEU A 50 5.605 -2.792 1.805 1.00 0.46 C ATOM 392 CG LEU A 50 4.724 -1.682 2.339 1.00 0.53 C ATOM 393 CD1 LEU A 50 4.463 -0.649 1.255 1.00 0.70 C ATOM 394 CD2 LEU A 50 3.414 -2.244 2.861 1.00 0.59 C ATOM 0 H LEU A 50 7.597 -4.196 1.612 1.00 0.37 H new ATOM 0 HA LEU A 50 6.609 -1.970 0.092 1.00 0.43 H new ATOM 0 HB2 LEU A 50 5.021 -3.400 1.114 1.00 0.46 H new ATOM 0 HB3 LEU A 50 5.893 -3.439 2.634 1.00 0.46 H new ATOM 0 HG LEU A 50 5.243 -1.197 3.166 1.00 0.53 H new ATOM 0 HD11 LEU A 50 3.828 0.143 1.652 1.00 0.70 H new ATOM 0 HD12 LEU A 50 5.410 -0.223 0.923 1.00 0.70 H new ATOM 0 HD13 LEU A 50 3.963 -1.125 0.411 1.00 0.70 H new ATOM 0 HD21 LEU A 50 2.795 -1.431 3.240 1.00 0.59 H new ATOM 0 HD22 LEU A 50 2.889 -2.753 2.053 1.00 0.59 H new ATOM 0 HD23 LEU A 50 3.616 -2.952 3.665 1.00 0.59 H new ATOM 402 N ARG A 51 8.198 -1.487 2.913 1.00 0.31 N ATOM 403 CA ARG A 51 8.839 -0.486 3.743 1.00 0.40 C ATOM 404 C ARG A 51 9.679 0.432 2.901 1.00 0.42 C ATOM 405 O ARG A 51 9.526 1.650 2.927 1.00 0.61 O ATOM 406 CB ARG A 51 9.726 -1.149 4.775 1.00 0.46 C ATOM 407 CG ARG A 51 9.060 -2.303 5.465 1.00 0.70 C ATOM 408 CD ARG A 51 9.727 -2.589 6.787 1.00 0.88 C ATOM 409 NE ARG A 51 10.224 -3.959 6.867 1.00 1.60 N ATOM 410 CZ ARG A 51 11.494 -4.305 6.656 1.00 2.23 C ATOM 411 NH1 ARG A 51 12.404 -3.376 6.379 1.00 2.53 N ATOM 412 NH2 ARG A 51 11.855 -5.581 6.730 1.00 3.08 N ATOM 0 H ARG A 51 8.335 -2.447 3.230 1.00 0.31 H new ATOM 0 HA ARG A 51 8.059 0.088 4.244 1.00 0.40 H new ATOM 0 HB2 ARG A 51 10.638 -1.499 4.291 1.00 0.46 H new ATOM 0 HB3 ARG A 51 10.023 -0.410 5.519 1.00 0.46 H new ATOM 0 HG2 ARG A 51 8.005 -2.078 5.625 1.00 0.70 H new ATOM 0 HG3 ARG A 51 9.105 -3.188 4.830 1.00 0.70 H new ATOM 0 HD2 ARG A 51 10.555 -1.895 6.933 1.00 0.88 H new ATOM 0 HD3 ARG A 51 9.018 -2.413 7.596 1.00 0.88 H new ATOM 0 HE ARG A 51 9.559 -4.697 7.099 1.00 1.60 H new ATOM 0 HH11 ARG A 51 12.131 -2.394 6.327 1.00 2.53 H new ATOM 0 HH12 ARG A 51 13.375 -3.645 6.218 1.00 2.53 H new ATOM 0 HH21 ARG A 51 11.161 -6.296 6.948 1.00 3.08 H new ATOM 0 HH22 ARG A 51 12.827 -5.846 6.569 1.00 3.08 H new ATOM 424 N ASN A 52 10.571 -0.179 2.161 1.00 0.40 N ATOM 425 CA ASN A 52 11.474 0.555 1.301 1.00 0.51 C ATOM 426 C ASN A 52 10.794 0.909 -0.004 1.00 0.47 C ATOM 427 O ASN A 52 11.396 1.531 -0.879 1.00 0.65 O ATOM 428 CB ASN A 52 12.736 -0.255 1.041 1.00 0.68 C ATOM 429 CG ASN A 52 12.450 -1.717 0.786 1.00 1.02 C ATOM 430 OD1 ASN A 52 13.228 -2.587 1.180 1.00 1.76 O ATOM 431 ND2 ASN A 52 11.344 -2.008 0.122 1.00 1.39 N ATOM 0 H ASN A 52 10.694 -1.191 2.135 1.00 0.40 H new ATOM 0 HA ASN A 52 11.754 1.480 1.805 1.00 0.51 H new ATOM 0 HB2 ASN A 52 13.260 0.163 0.182 1.00 0.68 H new ATOM 0 HB3 ASN A 52 13.404 -0.164 1.898 1.00 0.68 H new ATOM 0 HD21 ASN A 52 11.111 -2.980 -0.080 1.00 1.39 H new ATOM 0 HD22 ASN A 52 10.724 -1.260 -0.188 1.00 1.39 H new ATOM 437 N ALA A 53 9.536 0.521 -0.128 1.00 0.39 N ATOM 438 CA ALA A 53 8.767 0.821 -1.319 1.00 0.35 C ATOM 439 C ALA A 53 8.102 2.169 -1.152 1.00 0.32 C ATOM 440 O ALA A 53 7.425 2.417 -0.154 1.00 0.50 O ATOM 441 CB ALA A 53 7.720 -0.248 -1.571 1.00 0.38 C ATOM 0 H ALA A 53 9.027 -0.003 0.584 1.00 0.39 H new ATOM 0 HA ALA A 53 9.438 0.844 -2.178 1.00 0.35 H new ATOM 0 HB1 ALA A 53 7.156 -0.000 -2.470 1.00 0.38 H new ATOM 0 HB2 ALA A 53 8.210 -1.213 -1.704 1.00 0.38 H new ATOM 0 HB3 ALA A 53 7.041 -0.300 -0.720 1.00 0.38 H new ATOM 447 N SER A 54 8.281 3.041 -2.114 1.00 0.27 N ATOM 448 CA SER A 54 7.696 4.341 -2.034 1.00 0.28 C ATOM 449 C SER A 54 6.396 4.338 -2.804 1.00 0.22 C ATOM 450 O SER A 54 6.019 3.324 -3.397 1.00 0.26 O ATOM 451 CB SER A 54 8.664 5.381 -2.584 1.00 0.38 C ATOM 452 OG SER A 54 10.006 4.966 -2.387 1.00 0.86 O ATOM 0 H SER A 54 8.828 2.867 -2.957 1.00 0.27 H new ATOM 0 HA SER A 54 7.489 4.599 -0.995 1.00 0.28 H new ATOM 0 HB2 SER A 54 8.477 5.534 -3.647 1.00 0.38 H new ATOM 0 HB3 SER A 54 8.497 6.338 -2.090 1.00 0.38 H new ATOM 0 HG SER A 54 10.614 5.644 -2.747 1.00 0.86 H new ATOM 458 N VAL A 55 5.724 5.456 -2.807 1.00 0.23 N ATOM 459 CA VAL A 55 4.470 5.572 -3.502 1.00 0.23 C ATOM 460 C VAL A 55 4.564 4.890 -4.848 1.00 0.24 C ATOM 461 O VAL A 55 3.641 4.219 -5.284 1.00 0.28 O ATOM 462 CB VAL A 55 4.122 7.039 -3.713 1.00 0.30 C ATOM 463 CG1 VAL A 55 3.456 7.236 -5.058 1.00 0.37 C ATOM 464 CG2 VAL A 55 3.238 7.535 -2.589 1.00 0.35 C ATOM 0 H VAL A 55 6.026 6.307 -2.332 1.00 0.23 H new ATOM 0 HA VAL A 55 3.694 5.097 -2.902 1.00 0.23 H new ATOM 0 HB VAL A 55 5.042 7.624 -3.705 1.00 0.30 H new ATOM 0 HG11 VAL A 55 3.214 8.290 -5.193 1.00 0.37 H new ATOM 0 HG12 VAL A 55 4.133 6.915 -5.850 1.00 0.37 H new ATOM 0 HG13 VAL A 55 2.541 6.645 -5.101 1.00 0.37 H new ATOM 0 HG21 VAL A 55 2.997 8.585 -2.752 1.00 0.35 H new ATOM 0 HG22 VAL A 55 2.318 6.951 -2.565 1.00 0.35 H new ATOM 0 HG23 VAL A 55 3.762 7.426 -1.639 1.00 0.35 H new ATOM 470 N GLU A 56 5.702 5.060 -5.484 1.00 0.28 N ATOM 471 CA GLU A 56 5.948 4.486 -6.790 1.00 0.36 C ATOM 472 C GLU A 56 5.695 2.987 -6.788 1.00 0.35 C ATOM 473 O GLU A 56 4.906 2.477 -7.581 1.00 0.46 O ATOM 474 CB GLU A 56 7.387 4.758 -7.184 1.00 0.43 C ATOM 475 CG GLU A 56 8.288 4.947 -5.987 1.00 0.55 C ATOM 476 CD GLU A 56 8.466 6.404 -5.623 1.00 1.07 C ATOM 477 OE1 GLU A 56 7.572 6.961 -4.954 1.00 1.90 O ATOM 478 OE2 GLU A 56 9.504 6.999 -5.986 1.00 1.37 O ATOM 0 H GLU A 56 6.483 5.600 -5.111 1.00 0.28 H new ATOM 0 HA GLU A 56 5.266 4.943 -7.507 1.00 0.36 H new ATOM 0 HB2 GLU A 56 7.758 3.929 -7.787 1.00 0.43 H new ATOM 0 HB3 GLU A 56 7.427 5.650 -7.809 1.00 0.43 H new ATOM 0 HG2 GLU A 56 7.872 4.411 -5.134 1.00 0.55 H new ATOM 0 HG3 GLU A 56 9.263 4.506 -6.196 1.00 0.55 H new ATOM 485 N GLU A 57 6.358 2.287 -5.887 1.00 0.29 N ATOM 486 CA GLU A 57 6.227 0.856 -5.788 1.00 0.34 C ATOM 487 C GLU A 57 4.869 0.514 -5.236 1.00 0.30 C ATOM 488 O GLU A 57 4.143 -0.322 -5.772 1.00 0.36 O ATOM 489 CB GLU A 57 7.290 0.318 -4.856 1.00 0.39 C ATOM 490 CG GLU A 57 8.434 -0.366 -5.566 1.00 0.71 C ATOM 491 CD GLU A 57 8.824 0.342 -6.843 1.00 1.09 C ATOM 492 OE1 GLU A 57 9.667 1.261 -6.781 1.00 1.59 O ATOM 493 OE2 GLU A 57 8.286 -0.007 -7.916 1.00 1.54 O ATOM 0 H GLU A 57 6.999 2.698 -5.208 1.00 0.29 H new ATOM 0 HA GLU A 57 6.344 0.412 -6.777 1.00 0.34 H new ATOM 0 HB2 GLU A 57 7.685 1.139 -4.258 1.00 0.39 H new ATOM 0 HB3 GLU A 57 6.830 -0.388 -4.164 1.00 0.39 H new ATOM 0 HG2 GLU A 57 9.296 -0.411 -4.901 1.00 0.71 H new ATOM 0 HG3 GLU A 57 8.154 -1.394 -5.795 1.00 0.71 H new ATOM 500 N ILE A 58 4.538 1.166 -4.147 1.00 0.24 N ATOM 501 CA ILE A 58 3.270 0.956 -3.521 1.00 0.24 C ATOM 502 C ILE A 58 2.184 1.251 -4.525 1.00 0.27 C ATOM 503 O ILE A 58 1.084 0.723 -4.452 1.00 0.36 O ATOM 504 CB ILE A 58 3.107 1.852 -2.294 1.00 0.21 C ATOM 505 CG1 ILE A 58 3.962 1.329 -1.145 1.00 0.27 C ATOM 506 CG2 ILE A 58 1.652 1.916 -1.882 1.00 0.26 C ATOM 507 CD1 ILE A 58 4.189 2.344 -0.049 1.00 0.30 C ATOM 0 H ILE A 58 5.137 1.847 -3.680 1.00 0.24 H new ATOM 0 HA ILE A 58 3.203 -0.079 -3.186 1.00 0.24 H new ATOM 0 HB ILE A 58 3.440 2.858 -2.547 1.00 0.21 H new ATOM 0 HG12 ILE A 58 3.483 0.448 -0.719 1.00 0.27 H new ATOM 0 HG13 ILE A 58 4.927 1.009 -1.538 1.00 0.27 H new ATOM 0 HG21 ILE A 58 1.550 2.557 -1.007 1.00 0.26 H new ATOM 0 HG22 ILE A 58 1.059 2.323 -2.701 1.00 0.26 H new ATOM 0 HG23 ILE A 58 1.298 0.914 -1.641 1.00 0.26 H new ATOM 0 HD11 ILE A 58 4.805 1.902 0.734 1.00 0.30 H new ATOM 0 HD12 ILE A 58 4.696 3.217 -0.461 1.00 0.30 H new ATOM 0 HD13 ILE A 58 3.230 2.646 0.371 1.00 0.30 H new ATOM 514 N ALA A 59 2.515 2.108 -5.473 1.00 0.24 N ATOM 515 CA ALA A 59 1.576 2.468 -6.521 1.00 0.28 C ATOM 516 C ALA A 59 1.530 1.389 -7.592 1.00 0.34 C ATOM 517 O ALA A 59 1.351 1.680 -8.775 1.00 0.43 O ATOM 518 CB ALA A 59 1.942 3.808 -7.137 1.00 0.29 C ATOM 0 H ALA A 59 3.424 2.567 -5.540 1.00 0.24 H new ATOM 0 HA ALA A 59 0.586 2.555 -6.073 1.00 0.28 H new ATOM 0 HB1 ALA A 59 1.225 4.057 -7.919 1.00 0.29 H new ATOM 0 HB2 ALA A 59 1.922 4.580 -6.368 1.00 0.29 H new ATOM 0 HB3 ALA A 59 2.942 3.750 -7.567 1.00 0.29 H new ATOM 524 N LYS A 60 1.685 0.141 -7.180 1.00 0.34 N ATOM 525 CA LYS A 60 1.658 -0.976 -8.114 1.00 0.42 C ATOM 526 C LYS A 60 0.621 -1.973 -7.662 1.00 0.42 C ATOM 527 O LYS A 60 0.749 -3.180 -7.871 1.00 0.51 O ATOM 528 CB LYS A 60 3.021 -1.655 -8.215 1.00 0.49 C ATOM 529 CG LYS A 60 3.893 -1.096 -9.325 1.00 0.61 C ATOM 530 CD LYS A 60 4.294 0.338 -9.045 1.00 0.60 C ATOM 531 CE LYS A 60 5.051 0.946 -10.213 1.00 0.75 C ATOM 532 NZ LYS A 60 5.386 2.376 -9.975 1.00 1.10 N ATOM 0 H LYS A 60 1.831 -0.125 -6.206 1.00 0.34 H new ATOM 0 HA LYS A 60 1.405 -0.593 -9.103 1.00 0.42 H new ATOM 0 HB2 LYS A 60 3.543 -1.548 -7.264 1.00 0.49 H new ATOM 0 HB3 LYS A 60 2.875 -2.723 -8.380 1.00 0.49 H new ATOM 0 HG2 LYS A 60 4.787 -1.711 -9.432 1.00 0.61 H new ATOM 0 HG3 LYS A 60 3.356 -1.147 -10.272 1.00 0.61 H new ATOM 0 HD2 LYS A 60 3.403 0.932 -8.840 1.00 0.60 H new ATOM 0 HD3 LYS A 60 4.915 0.374 -8.150 1.00 0.60 H new ATOM 0 HE2 LYS A 60 5.968 0.382 -10.384 1.00 0.75 H new ATOM 0 HE3 LYS A 60 4.451 0.860 -11.119 1.00 0.75 H new ATOM 0 HZ1 LYS A 60 4.854 2.973 -10.640 1.00 1.10 H new ATOM 0 HZ2 LYS A 60 5.133 2.634 -9.000 1.00 1.10 H new ATOM 0 HZ3 LYS A 60 6.406 2.522 -10.119 1.00 1.10 H new ATOM 546 N VAL A 61 -0.407 -1.448 -7.040 1.00 0.39 N ATOM 547 CA VAL A 61 -1.488 -2.256 -6.525 1.00 0.43 C ATOM 548 C VAL A 61 -2.820 -1.731 -7.068 1.00 0.50 C ATOM 549 O VAL A 61 -2.831 -0.775 -7.850 1.00 0.58 O ATOM 550 CB VAL A 61 -1.468 -2.250 -4.980 1.00 0.43 C ATOM 551 CG1 VAL A 61 -1.283 -3.655 -4.432 1.00 0.54 C ATOM 552 CG2 VAL A 61 -0.354 -1.358 -4.478 1.00 0.35 C ATOM 0 H VAL A 61 -0.519 -0.447 -6.876 1.00 0.39 H new ATOM 0 HA VAL A 61 -1.364 -3.288 -6.854 1.00 0.43 H new ATOM 0 HB VAL A 61 -2.427 -1.866 -4.631 1.00 0.43 H new ATOM 0 HG11 VAL A 61 -1.272 -3.622 -3.343 1.00 0.54 H new ATOM 0 HG12 VAL A 61 -2.104 -4.288 -4.768 1.00 0.54 H new ATOM 0 HG13 VAL A 61 -0.339 -4.064 -4.792 1.00 0.54 H new ATOM 0 HG21 VAL A 61 -0.349 -1.361 -3.388 1.00 0.35 H new ATOM 0 HG22 VAL A 61 0.603 -1.728 -4.846 1.00 0.35 H new ATOM 0 HG23 VAL A 61 -0.512 -0.341 -4.837 1.00 0.35 H new ATOM 558 N PRO A 62 -3.948 -2.326 -6.666 1.00 0.56 N ATOM 559 CA PRO A 62 -5.278 -1.918 -7.131 1.00 0.66 C ATOM 560 C PRO A 62 -5.652 -0.553 -6.595 1.00 0.71 C ATOM 561 O PRO A 62 -5.733 -0.357 -5.379 1.00 1.49 O ATOM 562 CB PRO A 62 -6.194 -2.981 -6.533 1.00 0.75 C ATOM 563 CG PRO A 62 -5.476 -3.404 -5.309 1.00 0.72 C ATOM 564 CD PRO A 62 -4.028 -3.411 -5.690 1.00 0.62 C ATOM 0 HA PRO A 62 -5.338 -1.843 -8.217 1.00 0.66 H new ATOM 0 HB2 PRO A 62 -7.180 -2.578 -6.301 1.00 0.75 H new ATOM 0 HB3 PRO A 62 -6.344 -3.815 -7.219 1.00 0.75 H new ATOM 0 HG2 PRO A 62 -5.663 -2.716 -4.484 1.00 0.72 H new ATOM 0 HG3 PRO A 62 -5.802 -4.391 -4.982 1.00 0.72 H new ATOM 0 HD2 PRO A 62 -3.382 -3.231 -4.831 1.00 0.62 H new ATOM 0 HD3 PRO A 62 -3.727 -4.366 -6.121 1.00 0.62 H new ATOM 572 N GLY A 63 -5.877 0.387 -7.493 1.00 0.68 N ATOM 573 CA GLY A 63 -6.219 1.726 -7.082 1.00 0.65 C ATOM 574 C GLY A 63 -5.013 2.432 -6.517 1.00 0.48 C ATOM 575 O GLY A 63 -4.794 3.618 -6.768 1.00 0.52 O ATOM 0 H GLY A 63 -5.829 0.246 -8.502 1.00 0.68 H new ATOM 0 HA2 GLY A 63 -6.609 2.285 -7.933 1.00 0.65 H new ATOM 0 HA3 GLY A 63 -7.011 1.691 -6.334 1.00 0.65 H new ATOM 579 N ILE A 64 -4.226 1.693 -5.752 1.00 0.39 N ATOM 580 CA ILE A 64 -3.020 2.223 -5.170 1.00 0.30 C ATOM 581 C ILE A 64 -2.111 2.686 -6.297 1.00 0.39 C ATOM 582 O ILE A 64 -1.213 1.965 -6.736 1.00 0.41 O ATOM 583 CB ILE A 64 -2.314 1.150 -4.322 1.00 0.30 C ATOM 584 CG1 ILE A 64 -3.357 0.243 -3.656 1.00 0.36 C ATOM 585 CG2 ILE A 64 -1.411 1.798 -3.287 1.00 0.30 C ATOM 586 CD1 ILE A 64 -2.919 -0.357 -2.335 1.00 0.42 C ATOM 0 H ILE A 64 -4.410 0.716 -5.523 1.00 0.39 H new ATOM 0 HA ILE A 64 -3.261 3.060 -4.515 1.00 0.30 H new ATOM 0 HB ILE A 64 -1.688 0.537 -4.971 1.00 0.30 H new ATOM 0 HG12 ILE A 64 -4.269 0.818 -3.495 1.00 0.36 H new ATOM 0 HG13 ILE A 64 -3.607 -0.566 -4.342 1.00 0.36 H new ATOM 0 HG21 ILE A 64 -0.920 1.024 -2.697 1.00 0.30 H new ATOM 0 HG22 ILE A 64 -0.657 2.404 -3.790 1.00 0.30 H new ATOM 0 HG23 ILE A 64 -2.007 2.432 -2.630 1.00 0.30 H new ATOM 0 HD11 ILE A 64 -3.718 -0.983 -1.937 1.00 0.42 H new ATOM 0 HD12 ILE A 64 -2.026 -0.963 -2.489 1.00 0.42 H new ATOM 0 HD13 ILE A 64 -2.698 0.442 -1.628 1.00 0.42 H new ATOM 593 N SER A 65 -2.375 3.887 -6.769 1.00 0.58 N ATOM 594 CA SER A 65 -1.631 4.480 -7.865 1.00 0.80 C ATOM 595 C SER A 65 -0.875 5.712 -7.397 1.00 0.98 C ATOM 596 O SER A 65 0.157 6.081 -7.963 1.00 1.90 O ATOM 597 CB SER A 65 -2.615 4.865 -8.964 1.00 0.75 C ATOM 598 OG SER A 65 -2.383 4.128 -10.156 1.00 1.17 O ATOM 0 H SER A 65 -3.116 4.484 -6.402 1.00 0.58 H new ATOM 0 HA SER A 65 -0.905 3.760 -8.242 1.00 0.80 H new ATOM 0 HB2 SER A 65 -3.634 4.688 -8.619 1.00 0.75 H new ATOM 0 HB3 SER A 65 -2.529 5.931 -9.173 1.00 0.75 H new ATOM 0 HG SER A 65 -3.032 4.398 -10.839 1.00 1.17 H new ATOM 604 N GLN A 66 -1.404 6.351 -6.375 1.00 0.76 N ATOM 605 CA GLN A 66 -0.796 7.543 -5.821 1.00 0.75 C ATOM 606 C GLN A 66 -1.417 7.856 -4.475 1.00 0.61 C ATOM 607 O GLN A 66 -0.727 7.924 -3.467 1.00 0.69 O ATOM 608 CB GLN A 66 -0.986 8.728 -6.766 1.00 0.79 C ATOM 609 CG GLN A 66 -0.192 9.955 -6.360 1.00 1.07 C ATOM 610 CD GLN A 66 1.303 9.705 -6.365 1.00 1.20 C ATOM 611 OE1 GLN A 66 1.802 8.873 -7.127 1.00 2.04 O ATOM 612 NE2 GLN A 66 2.023 10.422 -5.524 1.00 1.26 N ATOM 0 H GLN A 66 -2.263 6.061 -5.907 1.00 0.76 H new ATOM 0 HA GLN A 66 0.272 7.365 -5.695 1.00 0.75 H new ATOM 0 HB2 GLN A 66 -0.692 8.431 -7.773 1.00 0.79 H new ATOM 0 HB3 GLN A 66 -2.044 8.986 -6.806 1.00 0.79 H new ATOM 0 HG2 GLN A 66 -0.423 10.775 -7.040 1.00 1.07 H new ATOM 0 HG3 GLN A 66 -0.501 10.271 -5.364 1.00 1.07 H new ATOM 0 HE21 GLN A 66 1.568 11.099 -4.912 1.00 1.26 H new ATOM 0 HE22 GLN A 66 3.035 10.299 -5.486 1.00 1.26 H new ATOM 620 N GLY A 67 -2.731 8.006 -4.457 1.00 0.48 N ATOM 621 CA GLY A 67 -3.404 8.309 -3.211 1.00 0.48 C ATOM 622 C GLY A 67 -3.173 7.220 -2.189 1.00 0.41 C ATOM 623 O GLY A 67 -2.566 7.451 -1.141 1.00 0.55 O ATOM 0 H GLY A 67 -3.339 7.925 -5.272 1.00 0.48 H new ATOM 0 HA2 GLY A 67 -3.043 9.261 -2.821 1.00 0.48 H new ATOM 0 HA3 GLY A 67 -4.473 8.423 -3.390 1.00 0.48 H new ATOM 627 N LEU A 68 -3.635 6.020 -2.507 1.00 0.27 N ATOM 628 CA LEU A 68 -3.442 4.880 -1.636 1.00 0.24 C ATOM 629 C LEU A 68 -1.956 4.708 -1.435 1.00 0.19 C ATOM 630 O LEU A 68 -1.472 4.480 -0.328 1.00 0.19 O ATOM 631 CB LEU A 68 -4.045 3.622 -2.272 1.00 0.27 C ATOM 632 CG LEU A 68 -4.578 2.575 -1.293 1.00 0.33 C ATOM 633 CD1 LEU A 68 -3.590 2.347 -0.172 1.00 0.39 C ATOM 634 CD2 LEU A 68 -5.930 2.997 -0.748 1.00 0.42 C ATOM 0 H LEU A 68 -4.147 5.814 -3.365 1.00 0.27 H new ATOM 0 HA LEU A 68 -3.938 5.039 -0.679 1.00 0.24 H new ATOM 0 HB2 LEU A 68 -4.859 3.925 -2.931 1.00 0.27 H new ATOM 0 HB3 LEU A 68 -3.285 3.154 -2.898 1.00 0.27 H new ATOM 0 HG LEU A 68 -4.707 1.634 -1.827 1.00 0.33 H new ATOM 0 HD11 LEU A 68 -3.986 1.599 0.515 1.00 0.39 H new ATOM 0 HD12 LEU A 68 -2.645 1.996 -0.586 1.00 0.39 H new ATOM 0 HD13 LEU A 68 -3.426 3.282 0.364 1.00 0.39 H new ATOM 0 HD21 LEU A 68 -6.294 2.240 -0.053 1.00 0.42 H new ATOM 0 HD22 LEU A 68 -5.831 3.950 -0.228 1.00 0.42 H new ATOM 0 HD23 LEU A 68 -6.637 3.104 -1.571 1.00 0.42 H new ATOM 642 N ALA A 69 -1.238 4.836 -2.534 1.00 0.19 N ATOM 643 CA ALA A 69 0.206 4.725 -2.514 1.00 0.18 C ATOM 644 C ALA A 69 0.779 5.564 -1.387 1.00 0.15 C ATOM 645 O ALA A 69 1.609 5.093 -0.614 1.00 0.20 O ATOM 646 CB ALA A 69 0.799 5.146 -3.850 1.00 0.24 C ATOM 0 H ALA A 69 -1.635 5.018 -3.456 1.00 0.19 H new ATOM 0 HA ALA A 69 0.470 3.682 -2.342 1.00 0.18 H new ATOM 0 HB1 ALA A 69 1.884 5.054 -3.811 1.00 0.24 H new ATOM 0 HB2 ALA A 69 0.409 4.504 -4.640 1.00 0.24 H new ATOM 0 HB3 ALA A 69 0.529 6.182 -4.058 1.00 0.24 H new ATOM 652 N GLU A 70 0.340 6.811 -1.300 1.00 0.18 N ATOM 653 CA GLU A 70 0.795 7.692 -0.242 1.00 0.21 C ATOM 654 C GLU A 70 0.291 7.145 1.077 1.00 0.21 C ATOM 655 O GLU A 70 1.040 6.996 2.046 1.00 0.25 O ATOM 656 CB GLU A 70 0.262 9.110 -0.441 1.00 0.28 C ATOM 657 CG GLU A 70 0.677 9.747 -1.749 1.00 0.39 C ATOM 658 CD GLU A 70 0.722 11.255 -1.668 1.00 0.67 C ATOM 659 OE1 GLU A 70 -0.335 11.901 -1.860 1.00 0.81 O ATOM 660 OE2 GLU A 70 1.811 11.809 -1.415 1.00 1.10 O ATOM 0 H GLU A 70 -0.327 7.231 -1.947 1.00 0.18 H new ATOM 0 HA GLU A 70 1.884 7.737 -0.254 1.00 0.21 H new ATOM 0 HB2 GLU A 70 -0.827 9.088 -0.389 1.00 0.28 H new ATOM 0 HB3 GLU A 70 0.608 9.736 0.382 1.00 0.28 H new ATOM 0 HG2 GLU A 70 1.659 9.372 -2.037 1.00 0.39 H new ATOM 0 HG3 GLU A 70 -0.020 9.449 -2.532 1.00 0.39 H new ATOM 667 N LYS A 71 -0.994 6.820 1.079 1.00 0.23 N ATOM 668 CA LYS A 71 -1.654 6.277 2.239 1.00 0.28 C ATOM 669 C LYS A 71 -0.809 5.166 2.844 1.00 0.30 C ATOM 670 O LYS A 71 -0.704 5.022 4.063 1.00 0.41 O ATOM 671 CB LYS A 71 -3.021 5.734 1.824 1.00 0.32 C ATOM 672 CG LYS A 71 -3.986 6.780 1.279 1.00 0.52 C ATOM 673 CD LYS A 71 -3.500 8.196 1.531 1.00 0.42 C ATOM 674 CE LYS A 71 -4.437 9.219 0.910 1.00 0.56 C ATOM 675 NZ LYS A 71 -5.764 9.241 1.576 1.00 1.08 N ATOM 0 H LYS A 71 -1.603 6.929 0.268 1.00 0.23 H new ATOM 0 HA LYS A 71 -1.785 7.058 2.988 1.00 0.28 H new ATOM 0 HB2 LYS A 71 -2.876 4.964 1.066 1.00 0.32 H new ATOM 0 HB3 LYS A 71 -3.481 5.250 2.686 1.00 0.32 H new ATOM 0 HG2 LYS A 71 -4.117 6.628 0.208 1.00 0.52 H new ATOM 0 HG3 LYS A 71 -4.964 6.646 1.742 1.00 0.52 H new ATOM 0 HD2 LYS A 71 -3.426 8.372 2.604 1.00 0.42 H new ATOM 0 HD3 LYS A 71 -2.499 8.318 1.118 1.00 0.42 H new ATOM 0 HE2 LYS A 71 -3.985 10.209 0.973 1.00 0.56 H new ATOM 0 HE3 LYS A 71 -4.567 8.994 -0.149 1.00 0.56 H new ATOM 0 HZ1 LYS A 71 -6.167 10.198 1.515 1.00 1.08 H new ATOM 0 HZ2 LYS A 71 -6.400 8.567 1.105 1.00 1.08 H new ATOM 0 HZ3 LYS A 71 -5.655 8.974 2.575 1.00 1.08 H new ATOM 689 N ILE A 72 -0.220 4.373 1.971 1.00 0.23 N ATOM 690 CA ILE A 72 0.627 3.264 2.382 1.00 0.25 C ATOM 691 C ILE A 72 2.050 3.725 2.638 1.00 0.24 C ATOM 692 O ILE A 72 2.651 3.402 3.658 1.00 0.29 O ATOM 693 CB ILE A 72 0.675 2.180 1.292 1.00 0.25 C ATOM 694 CG1 ILE A 72 -0.733 1.717 0.946 1.00 0.29 C ATOM 695 CG2 ILE A 72 1.533 1.005 1.721 1.00 0.29 C ATOM 696 CD1 ILE A 72 -0.775 0.588 -0.060 1.00 0.34 C ATOM 0 H ILE A 72 -0.312 4.476 0.960 1.00 0.23 H new ATOM 0 HA ILE A 72 0.196 2.861 3.299 1.00 0.25 H new ATOM 0 HB ILE A 72 1.130 2.615 0.402 1.00 0.25 H new ATOM 0 HG12 ILE A 72 -1.235 1.396 1.859 1.00 0.29 H new ATOM 0 HG13 ILE A 72 -1.297 2.563 0.553 1.00 0.29 H new ATOM 0 HG21 ILE A 72 1.547 0.256 0.929 1.00 0.29 H new ATOM 0 HG22 ILE A 72 2.550 1.348 1.914 1.00 0.29 H new ATOM 0 HG23 ILE A 72 1.120 0.565 2.629 1.00 0.29 H new ATOM 0 HD11 ILE A 72 -1.812 0.313 -0.256 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -0.304 0.910 -0.988 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -0.240 -0.274 0.338 1.00 0.34 H new ATOM 703 N PHE A 73 2.548 4.536 1.731 1.00 0.22 N ATOM 704 CA PHE A 73 3.921 5.011 1.789 1.00 0.25 C ATOM 705 C PHE A 73 4.337 5.406 3.198 1.00 0.31 C ATOM 706 O PHE A 73 5.282 4.843 3.754 1.00 0.41 O ATOM 707 CB PHE A 73 4.104 6.200 0.845 1.00 0.28 C ATOM 708 CG PHE A 73 5.460 6.841 0.958 1.00 0.34 C ATOM 709 CD1 PHE A 73 6.599 6.152 0.578 1.00 0.54 C ATOM 710 CD2 PHE A 73 5.588 8.132 1.434 1.00 0.54 C ATOM 711 CE1 PHE A 73 7.844 6.743 0.670 1.00 0.66 C ATOM 712 CE2 PHE A 73 6.830 8.729 1.528 1.00 0.66 C ATOM 713 CZ PHE A 73 7.966 8.012 1.189 1.00 0.64 C ATOM 0 H PHE A 73 2.018 4.886 0.933 1.00 0.22 H new ATOM 0 HA PHE A 73 4.561 4.186 1.477 1.00 0.25 H new ATOM 0 HB2 PHE A 73 3.950 5.868 -0.182 1.00 0.28 H new ATOM 0 HB3 PHE A 73 3.338 6.946 1.057 1.00 0.28 H new ATOM 0 HD1 PHE A 73 6.513 5.142 0.206 1.00 0.54 H new ATOM 0 HD2 PHE A 73 4.708 8.680 1.736 1.00 0.54 H new ATOM 0 HE1 PHE A 73 8.721 6.210 0.335 1.00 0.66 H new ATOM 0 HE2 PHE A 73 6.915 9.752 1.865 1.00 0.66 H new ATOM 0 HZ PHE A 73 8.944 8.447 1.331 1.00 0.64 H new ATOM 723 N TRP A 74 3.635 6.357 3.777 1.00 0.34 N ATOM 724 CA TRP A 74 3.966 6.846 5.109 1.00 0.45 C ATOM 725 C TRP A 74 3.491 5.892 6.201 1.00 0.48 C ATOM 726 O TRP A 74 3.897 6.009 7.359 1.00 0.64 O ATOM 727 CB TRP A 74 3.336 8.219 5.329 1.00 0.59 C ATOM 728 CG TRP A 74 3.574 9.174 4.199 1.00 0.71 C ATOM 729 CD1 TRP A 74 2.797 9.345 3.091 1.00 0.90 C ATOM 730 CD2 TRP A 74 4.663 10.095 4.073 1.00 0.88 C ATOM 731 NE1 TRP A 74 3.341 10.312 2.282 1.00 1.04 N ATOM 732 CE2 TRP A 74 4.485 10.791 2.863 1.00 1.04 C ATOM 733 CE3 TRP A 74 5.771 10.394 4.867 1.00 1.09 C ATOM 734 CZ2 TRP A 74 5.374 11.769 2.428 1.00 1.31 C ATOM 735 CZ3 TRP A 74 6.654 11.365 4.436 1.00 1.42 C ATOM 736 CH2 TRP A 74 6.450 12.045 3.225 1.00 1.50 C ATOM 0 H TRP A 74 2.828 6.811 3.349 1.00 0.34 H new ATOM 0 HA TRP A 74 5.052 6.916 5.171 1.00 0.45 H new ATOM 0 HB2 TRP A 74 2.262 8.098 5.472 1.00 0.59 H new ATOM 0 HB3 TRP A 74 3.734 8.649 6.248 1.00 0.59 H new ATOM 0 HD1 TRP A 74 1.888 8.800 2.881 1.00 0.90 H new ATOM 0 HE1 TRP A 74 2.955 10.624 1.391 1.00 1.04 H new ATOM 0 HE3 TRP A 74 5.935 9.876 5.800 1.00 1.09 H new ATOM 0 HZ2 TRP A 74 5.220 12.291 1.495 1.00 1.31 H new ATOM 0 HZ3 TRP A 74 7.516 11.605 5.041 1.00 1.42 H new ATOM 0 HH2 TRP A 74 7.157 12.801 2.917 1.00 1.50 H new ATOM 747 N SER A 75 2.657 4.934 5.841 1.00 0.52 N ATOM 748 CA SER A 75 2.088 4.034 6.832 1.00 0.67 C ATOM 749 C SER A 75 2.862 2.735 7.043 1.00 0.76 C ATOM 750 O SER A 75 2.267 1.719 7.414 1.00 1.22 O ATOM 751 CB SER A 75 0.646 3.736 6.459 1.00 0.84 C ATOM 752 OG SER A 75 -0.108 4.936 6.393 1.00 1.00 O ATOM 0 H SER A 75 2.360 4.758 4.881 1.00 0.52 H new ATOM 0 HA SER A 75 2.150 4.553 7.788 1.00 0.67 H new ATOM 0 HB2 SER A 75 0.611 3.224 5.497 1.00 0.84 H new ATOM 0 HB3 SER A 75 0.206 3.063 7.194 1.00 0.84 H new ATOM 0 HG SER A 75 -0.086 5.287 5.478 1.00 1.00 H new ATOM 758 N LEU A 76 4.171 2.740 6.828 1.00 0.64 N ATOM 759 CA LEU A 76 4.957 1.541 7.076 1.00 0.84 C ATOM 760 C LEU A 76 6.109 1.842 8.011 1.00 1.07 C ATOM 761 O LEU A 76 6.009 1.670 9.224 1.00 1.45 O ATOM 762 CB LEU A 76 5.520 0.949 5.797 1.00 0.92 C ATOM 763 CG LEU A 76 5.256 1.756 4.548 1.00 0.74 C ATOM 764 CD1 LEU A 76 6.458 1.688 3.638 1.00 1.19 C ATOM 765 CD2 LEU A 76 4.026 1.222 3.852 1.00 1.31 C ATOM 0 H LEU A 76 4.701 3.543 6.490 1.00 0.64 H new ATOM 0 HA LEU A 76 4.280 0.817 7.529 1.00 0.84 H new ATOM 0 HB2 LEU A 76 6.597 0.830 5.913 1.00 0.92 H new ATOM 0 HB3 LEU A 76 5.102 -0.049 5.662 1.00 0.92 H new ATOM 0 HG LEU A 76 5.080 2.799 4.813 1.00 0.74 H new ATOM 0 HD11 LEU A 76 6.266 2.271 2.737 1.00 1.19 H new ATOM 0 HD12 LEU A 76 7.328 2.094 4.154 1.00 1.19 H new ATOM 0 HD13 LEU A 76 6.649 0.650 3.365 1.00 1.19 H new ATOM 0 HD21 LEU A 76 3.836 1.805 2.951 1.00 1.31 H new ATOM 0 HD22 LEU A 76 4.185 0.178 3.582 1.00 1.31 H new ATOM 0 HD23 LEU A 76 3.168 1.297 4.520 1.00 1.31 H new ATOM 773 N LYS A 77 7.194 2.314 7.422 1.00 1.10 N ATOM 774 CA LYS A 77 8.404 2.636 8.154 1.00 1.55 C ATOM 775 C LYS A 77 8.797 4.095 7.956 1.00 1.37 C ATOM 776 O LYS A 77 8.571 4.932 8.830 1.00 1.74 O ATOM 777 CB LYS A 77 9.539 1.723 7.690 1.00 2.28 C ATOM 778 CG LYS A 77 9.345 0.270 8.082 1.00 2.99 C ATOM 779 CD LYS A 77 8.680 0.154 9.437 1.00 3.04 C ATOM 780 CE LYS A 77 8.539 -1.291 9.872 1.00 3.86 C ATOM 781 NZ LYS A 77 7.955 -1.399 11.235 1.00 4.42 N ATOM 0 H LYS A 77 7.260 2.485 6.419 1.00 1.10 H new ATOM 0 HA LYS A 77 8.216 2.480 9.216 1.00 1.55 H new ATOM 0 HB2 LYS A 77 9.628 1.790 6.606 1.00 2.28 H new ATOM 0 HB3 LYS A 77 10.479 2.082 8.110 1.00 2.28 H new ATOM 0 HG2 LYS A 77 8.737 -0.234 7.331 1.00 2.99 H new ATOM 0 HG3 LYS A 77 10.310 -0.236 8.103 1.00 2.99 H new ATOM 0 HD2 LYS A 77 9.264 0.701 10.177 1.00 3.04 H new ATOM 0 HD3 LYS A 77 7.695 0.620 9.400 1.00 3.04 H new ATOM 0 HE2 LYS A 77 7.908 -1.825 9.162 1.00 3.86 H new ATOM 0 HE3 LYS A 77 9.516 -1.773 9.855 1.00 3.86 H new ATOM 0 HZ1 LYS A 77 7.873 -2.402 11.499 1.00 4.42 H new ATOM 0 HZ2 LYS A 77 8.571 -0.910 11.916 1.00 4.42 H new ATOM 0 HZ3 LYS A 77 7.012 -0.961 11.244 1.00 4.42 H new ATOM 795 N HIS A 78 9.390 4.390 6.808 1.00 1.66 N ATOM 796 CA HIS A 78 9.821 5.744 6.494 1.00 2.18 C ATOM 797 C HIS A 78 8.741 6.757 6.852 1.00 2.90 C ATOM 798 O HIS A 78 8.992 7.634 7.709 1.00 3.54 O ATOM 799 CB HIS A 78 10.198 5.865 5.013 1.00 2.51 C ATOM 800 CG HIS A 78 9.243 5.192 4.073 1.00 3.19 C ATOM 801 ND1 HIS A 78 9.651 4.544 2.923 1.00 3.85 N ATOM 802 CD2 HIS A 78 7.896 5.059 4.109 1.00 3.87 C ATOM 803 CE1 HIS A 78 8.602 4.044 2.301 1.00 4.66 C ATOM 804 NE2 HIS A 78 7.527 4.345 2.999 1.00 4.69 N ATOM 805 OXT HIS A 78 7.635 6.680 6.276 1.00 3.32 O ATOM 0 H HIS A 78 9.584 3.707 6.076 1.00 1.66 H new ATOM 0 HA HIS A 78 10.705 5.961 7.094 1.00 2.18 H new ATOM 0 HB2 HIS A 78 10.262 6.921 4.752 1.00 2.51 H new ATOM 0 HB3 HIS A 78 11.191 5.440 4.868 1.00 2.51 H new ATOM 0 HD2 HIS A 78 7.235 5.444 4.871 1.00 3.87 H new ATOM 0 HE1 HIS A 78 8.621 3.484 1.378 1.00 4.66 H new ATOM 0 HE2 HIS A 78 6.571 4.088 2.753 1.00 4.69 H new TER 814 HIS A 78