USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 277 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 Single : A 6 LYS NZ :NH3+ 150:sc= -0.263 (180deg=-1.18!) USER MOD Single : A 8 LYS NZ :NH3+ 135:sc= 0.4 (180deg=-0.0372) USER MOD Single : A 12 ASN : amide:sc= -1.29 K(o=-1.3,f=-3.3!) USER MOD Single : A 14 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.52) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -130:sc= 0.564 USER MOD Single : A 36 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0147) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0531 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -9.398 -0.350 9.585 1.00 1.00 N ATOM 31 CA CYS A 3 -8.488 -1.055 8.695 1.00 1.00 C ATOM 32 C CYS A 3 -7.181 -0.294 8.528 1.00 1.00 C ATOM 33 O CYS A 3 -7.074 0.864 8.931 1.00 1.00 O ATOM 34 CB CYS A 3 -9.147 -1.279 7.333 1.00 1.00 C ATOM 35 SG CYS A 3 -9.901 -2.926 7.144 1.00 1.00 S ATOM 0 HA CYS A 3 -8.260 -2.022 9.143 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -9.914 -0.519 7.181 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -8.400 -1.139 6.551 1.00 1.00 H new ATOM 40 N ILE A 4 -6.188 -0.945 7.939 1.00 1.00 N ATOM 41 CA ILE A 4 -4.886 -0.334 7.725 1.00 1.00 C ATOM 42 C ILE A 4 -4.956 0.762 6.660 1.00 1.00 C ATOM 43 O ILE A 4 -5.406 0.520 5.540 1.00 1.00 O ATOM 44 CB ILE A 4 -3.834 -1.378 7.312 1.00 1.00 C ATOM 45 CG1 ILE A 4 -2.431 -0.771 7.328 1.00 1.00 C ATOM 46 CG2 ILE A 4 -4.160 -1.947 5.937 1.00 1.00 C ATOM 47 CD1 ILE A 4 -1.524 -1.383 8.371 1.00 1.00 C ATOM 0 H ILE A 4 -6.262 -1.904 7.599 1.00 1.00 H new ATOM 0 HA ILE A 4 -4.587 0.110 8.674 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.857 -2.193 8.036 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -1.978 -0.896 6.345 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.509 0.301 7.509 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -3.406 -2.684 5.660 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -5.140 -2.423 5.963 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -4.167 -1.142 5.202 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -0.545 -0.906 8.327 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -1.956 -1.235 9.361 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.416 -2.450 8.178 1.00 1.00 H new ATOM 59 N PRO A 5 -4.509 1.990 6.991 1.00 1.00 N ATOM 60 CA PRO A 5 -4.528 3.116 6.050 1.00 1.00 C ATOM 61 C PRO A 5 -3.657 2.856 4.826 1.00 1.00 C ATOM 62 O PRO A 5 -2.467 2.572 4.946 1.00 1.00 O ATOM 63 CB PRO A 5 -3.967 4.289 6.865 1.00 1.00 C ATOM 64 CG PRO A 5 -4.062 3.871 8.289 1.00 1.00 C ATOM 65 CD PRO A 5 -3.956 2.376 8.301 1.00 1.00 C ATOM 0 HA PRO A 5 -5.529 3.299 5.660 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -2.934 4.501 6.587 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -4.539 5.200 6.685 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -3.264 4.321 8.880 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -5.006 4.197 8.727 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -2.923 2.046 8.415 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -4.523 1.938 9.123 1.00 1.00 H new ATOM 73 N LYS A 6 -4.261 2.961 3.647 1.00 1.00 N ATOM 74 CA LYS A 6 -3.538 2.738 2.394 1.00 1.00 C ATOM 75 C LYS A 6 -2.376 3.718 2.250 1.00 1.00 C ATOM 76 O LYS A 6 -2.025 4.423 3.197 1.00 1.00 O ATOM 77 CB LYS A 6 -4.482 2.858 1.192 1.00 1.00 C ATOM 78 CG LYS A 6 -5.551 3.923 1.350 1.00 1.00 C ATOM 79 CD LYS A 6 -5.968 4.506 0.011 1.00 1.00 C ATOM 80 CE LYS A 6 -7.335 4.000 -0.414 1.00 1.00 C ATOM 81 NZ LYS A 6 -8.369 4.248 0.620 1.00 1.00 N ATOM 0 H LYS A 6 -5.246 3.198 3.530 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.134 1.726 2.420 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -3.893 3.078 0.301 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -4.965 1.895 1.025 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -6.421 3.494 1.846 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -5.178 4.720 1.993 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -5.986 5.594 0.076 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -5.230 4.244 -0.747 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -7.628 4.488 -1.344 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -7.277 2.931 -0.619 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -9.294 4.378 0.162 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -8.415 3.435 1.267 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.125 5.105 1.157 1.00 1.00 H new ATOM 95 N TRP A 7 -1.776 3.742 1.063 1.00 1.00 N ATOM 96 CA TRP A 7 -0.640 4.620 0.777 1.00 1.00 C ATOM 97 C TRP A 7 0.354 4.630 1.928 1.00 1.00 C ATOM 98 O TRP A 7 0.807 5.687 2.367 1.00 1.00 O ATOM 99 CB TRP A 7 -1.109 6.049 0.482 1.00 1.00 C ATOM 100 CG TRP A 7 -2.120 6.573 1.451 1.00 1.00 C ATOM 101 CD1 TRP A 7 -3.466 6.369 1.414 1.00 1.00 C ATOM 102 CD2 TRP A 7 -1.868 7.392 2.599 1.00 1.00 C ATOM 103 NE1 TRP A 7 -4.071 7.005 2.473 1.00 1.00 N ATOM 104 CE2 TRP A 7 -3.108 7.641 3.214 1.00 1.00 C ATOM 105 CE3 TRP A 7 -0.715 7.937 3.170 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -3.226 8.412 4.367 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -0.832 8.704 4.314 1.00 1.00 C ATOM 108 CH2 TRP A 7 -2.082 8.932 4.903 1.00 1.00 C ATOM 0 H TRP A 7 -2.059 3.159 0.276 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.141 4.225 -0.108 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -0.243 6.711 0.483 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -1.533 6.081 -0.522 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -3.983 5.792 0.662 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -5.071 7.004 2.674 1.00 1.00 H new ATOM 0 HE3 TRP A 7 0.253 7.762 2.724 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -4.189 8.593 4.822 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 0.053 9.133 4.760 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -2.143 9.531 5.799 1.00 1.00 H new ATOM 119 N LYS A 8 0.700 3.442 2.409 1.00 1.00 N ATOM 120 CA LYS A 8 1.649 3.308 3.510 1.00 1.00 C ATOM 121 C LYS A 8 2.678 2.221 3.203 1.00 1.00 C ATOM 122 O LYS A 8 2.433 1.338 2.381 1.00 1.00 O ATOM 123 CB LYS A 8 0.895 3.009 4.820 1.00 1.00 C ATOM 124 CG LYS A 8 1.386 1.779 5.580 1.00 1.00 C ATOM 125 CD LYS A 8 1.036 0.492 4.847 1.00 1.00 C ATOM 126 CE LYS A 8 0.425 -0.535 5.780 1.00 1.00 C ATOM 127 NZ LYS A 8 1.435 -1.518 6.256 1.00 1.00 N ATOM 0 H LYS A 8 0.338 2.557 2.055 1.00 1.00 H new ATOM 0 HA LYS A 8 2.187 4.248 3.631 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.975 3.877 5.474 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -0.163 2.878 4.591 1.00 1.00 H new ATOM 0 HG2 LYS A 8 2.466 1.840 5.714 1.00 1.00 H new ATOM 0 HG3 LYS A 8 0.942 1.764 6.575 1.00 1.00 H new ATOM 0 HD2 LYS A 8 0.338 0.711 4.039 1.00 1.00 H new ATOM 0 HD3 LYS A 8 1.934 0.078 4.388 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -0.021 -0.029 6.636 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -0.380 -1.060 5.266 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 1.324 -1.662 7.280 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 1.298 -2.423 5.762 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 2.390 -1.157 6.059 1.00 1.00 H new ATOM 141 N GLY A 9 3.820 2.288 3.875 1.00 1.00 N ATOM 142 CA GLY A 9 4.860 1.298 3.668 1.00 1.00 C ATOM 143 C GLY A 9 4.554 -0.010 4.367 1.00 1.00 C ATOM 144 O GLY A 9 3.990 -0.016 5.461 1.00 1.00 O ATOM 0 H GLY A 9 4.045 3.010 4.560 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.980 1.117 2.600 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.809 1.689 4.033 1.00 1.00 H new ATOM 148 N CYS A 10 4.920 -1.114 3.736 1.00 1.00 N ATOM 149 CA CYS A 10 4.674 -2.432 4.307 1.00 1.00 C ATOM 150 C CYS A 10 5.981 -3.158 4.609 1.00 1.00 C ATOM 151 O CYS A 10 6.066 -4.380 4.487 1.00 1.00 O ATOM 152 CB CYS A 10 3.820 -3.273 3.357 1.00 1.00 C ATOM 153 SG CYS A 10 4.301 -3.146 1.602 1.00 1.00 S ATOM 0 H CYS A 10 5.388 -1.126 2.830 1.00 1.00 H new ATOM 0 HA CYS A 10 4.136 -2.292 5.245 1.00 1.00 H new ATOM 0 HB2 CYS A 10 3.879 -4.318 3.663 1.00 1.00 H new ATOM 0 HB3 CYS A 10 2.778 -2.969 3.459 1.00 1.00 H new ATOM 158 N VAL A 11 7.001 -2.399 5.007 1.00 1.00 N ATOM 159 CA VAL A 11 8.302 -2.977 5.330 1.00 1.00 C ATOM 160 C VAL A 11 8.175 -4.079 6.377 1.00 1.00 C ATOM 161 O VAL A 11 7.576 -3.880 7.434 1.00 1.00 O ATOM 162 CB VAL A 11 9.279 -1.909 5.850 1.00 1.00 C ATOM 163 CG1 VAL A 11 10.684 -2.477 5.968 1.00 1.00 C ATOM 164 CG2 VAL A 11 9.265 -0.687 4.946 1.00 1.00 C ATOM 0 H VAL A 11 6.951 -1.386 5.113 1.00 1.00 H new ATOM 0 HA VAL A 11 8.693 -3.401 4.405 1.00 1.00 H new ATOM 0 HB VAL A 11 8.954 -1.602 6.844 1.00 1.00 H new ATOM 0 HG11 VAL A 11 11.359 -1.705 6.337 1.00 1.00 H new ATOM 0 HG12 VAL A 11 10.680 -3.317 6.662 1.00 1.00 H new ATOM 0 HG13 VAL A 11 11.023 -2.817 4.989 1.00 1.00 H new ATOM 0 HG21 VAL A 11 9.962 0.058 5.330 1.00 1.00 H new ATOM 0 HG22 VAL A 11 9.562 -0.977 3.938 1.00 1.00 H new ATOM 0 HG23 VAL A 11 8.261 -0.264 4.921 1.00 1.00 H new ATOM 174 N ASN A 12 8.744 -5.244 6.077 1.00 1.00 N ATOM 175 CA ASN A 12 8.697 -6.378 6.991 1.00 1.00 C ATOM 176 C ASN A 12 7.256 -6.790 7.290 1.00 1.00 C ATOM 177 O ASN A 12 6.991 -7.477 8.275 1.00 1.00 O ATOM 178 CB ASN A 12 9.423 -6.033 8.290 1.00 1.00 C ATOM 179 CG ASN A 12 9.602 -7.237 9.195 1.00 1.00 C ATOM 180 OD1 ASN A 12 9.239 -8.356 8.838 1.00 1.00 O ATOM 181 ND2 ASN A 12 10.165 -7.009 10.376 1.00 1.00 N ATOM 0 H ASN A 12 9.243 -5.426 5.206 1.00 1.00 H new ATOM 0 HA ASN A 12 9.196 -7.220 6.511 1.00 1.00 H new ATOM 0 HB2 ASN A 12 10.400 -5.611 8.055 1.00 1.00 H new ATOM 0 HB3 ASN A 12 8.863 -5.263 8.822 1.00 1.00 H new ATOM 0 HD21 ASN A 12 10.311 -7.779 11.028 1.00 1.00 H new ATOM 0 HD22 ASN A 12 10.451 -6.064 10.631 1.00 1.00 H new ATOM 188 N ARG A 13 6.328 -6.370 6.433 1.00 1.00 N ATOM 189 CA ARG A 13 4.921 -6.699 6.606 1.00 1.00 C ATOM 190 C ARG A 13 4.218 -6.790 5.260 1.00 1.00 C ATOM 191 O ARG A 13 3.350 -5.978 4.936 1.00 1.00 O ATOM 192 CB ARG A 13 4.245 -5.646 7.482 1.00 1.00 C ATOM 193 CG ARG A 13 4.823 -5.596 8.881 1.00 1.00 C ATOM 194 CD ARG A 13 4.653 -6.919 9.606 1.00 1.00 C ATOM 195 NE ARG A 13 3.762 -6.836 10.711 1.00 1.00 N ATOM 196 CZ ARG A 13 2.479 -7.121 10.629 1.00 1.00 C ATOM 197 NH1 ARG A 13 1.881 -7.309 9.459 1.00 1.00 N ATOM 198 NH2 ARG A 13 1.814 -7.214 11.731 1.00 1.00 N ATOM 0 H ARG A 13 6.529 -5.800 5.611 1.00 1.00 H new ATOM 0 HA ARG A 13 4.850 -7.671 7.095 1.00 1.00 H new ATOM 0 HB2 ARG A 13 4.350 -4.667 7.014 1.00 1.00 H new ATOM 0 HB3 ARG A 13 3.177 -5.858 7.541 1.00 1.00 H new ATOM 0 HG2 ARG A 13 5.882 -5.343 8.828 1.00 1.00 H new ATOM 0 HG3 ARG A 13 4.334 -4.804 9.449 1.00 1.00 H new ATOM 0 HD2 ARG A 13 4.284 -7.667 8.904 1.00 1.00 H new ATOM 0 HD3 ARG A 13 5.626 -7.263 9.956 1.00 1.00 H new ATOM 0 HE ARG A 13 4.136 -6.541 11.613 1.00 1.00 H new ATOM 0 HH11 ARG A 13 2.417 -7.234 8.594 1.00 1.00 H new ATOM 0 HH12 ARG A 13 0.886 -7.529 9.425 1.00 1.00 H new ATOM 0 HH21 ARG A 13 2.284 -7.068 12.624 1.00 1.00 H new ATOM 0 HH22 ARG A 13 0.818 -7.433 11.709 1.00 1.00 H new ATOM 212 N HIS A 14 4.610 -7.784 4.475 1.00 1.00 N ATOM 213 CA HIS A 14 4.036 -7.994 3.150 1.00 1.00 C ATOM 214 C HIS A 14 2.662 -8.655 3.229 1.00 1.00 C ATOM 215 O HIS A 14 2.398 -9.647 2.549 1.00 1.00 O ATOM 216 CB HIS A 14 4.978 -8.849 2.297 1.00 1.00 C ATOM 217 CG HIS A 14 6.409 -8.411 2.363 1.00 1.00 C ATOM 218 ND1 HIS A 14 6.787 -7.115 2.632 1.00 1.00 N ATOM 219 CD2 HIS A 14 7.557 -9.111 2.199 1.00 1.00 C ATOM 220 CE1 HIS A 14 8.107 -7.032 2.628 1.00 1.00 C ATOM 221 NE2 HIS A 14 8.597 -8.230 2.367 1.00 1.00 N ATOM 0 H HIS A 14 5.327 -8.462 4.733 1.00 1.00 H new ATOM 0 HA HIS A 14 3.911 -7.016 2.685 1.00 1.00 H new ATOM 0 HB2 HIS A 14 4.909 -9.887 2.623 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.645 -8.818 1.260 1.00 1.00 H new ATOM 0 HD2 HIS A 14 7.639 -10.165 1.978 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.685 -6.138 2.807 1.00 1.00 H new ATOM 0 HE2 HIS A 14 9.588 -8.463 2.301 1.00 1.00 H new ATOM 230 N GLY A 15 1.786 -8.098 4.058 1.00 1.00 N ATOM 231 CA GLY A 15 0.448 -8.643 4.201 1.00 1.00 C ATOM 232 C GLY A 15 -0.334 -8.005 5.328 1.00 1.00 C ATOM 233 O GLY A 15 -1.156 -8.656 5.968 1.00 1.00 O ATOM 0 H GLY A 15 1.978 -7.278 4.634 1.00 1.00 H new ATOM 0 HA2 GLY A 15 -0.096 -8.506 3.266 1.00 1.00 H new ATOM 0 HA3 GLY A 15 0.516 -9.717 4.376 1.00 1.00 H new ATOM 237 N ASP A 16 -0.086 -6.723 5.567 1.00 1.00 N ATOM 238 CA ASP A 16 -0.787 -5.999 6.618 1.00 1.00 C ATOM 239 C ASP A 16 -1.895 -5.136 6.028 1.00 1.00 C ATOM 240 O ASP A 16 -2.556 -4.388 6.749 1.00 1.00 O ATOM 241 CB ASP A 16 0.191 -5.125 7.408 1.00 1.00 C ATOM 242 CG ASP A 16 -0.002 -5.246 8.905 1.00 1.00 C ATOM 243 OD1 ASP A 16 -0.503 -6.297 9.357 1.00 1.00 O ATOM 244 OD2 ASP A 16 0.346 -4.287 9.628 1.00 1.00 O ATOM 0 H ASP A 16 0.593 -6.166 5.049 1.00 1.00 H new ATOM 0 HA ASP A 16 -1.234 -6.728 7.294 1.00 1.00 H new ATOM 0 HB2 ASP A 16 1.213 -5.407 7.153 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.064 -4.084 7.112 1.00 1.00 H new ATOM 249 N CYS A 17 -2.099 -5.249 4.718 1.00 1.00 N ATOM 250 CA CYS A 17 -3.138 -4.479 4.038 1.00 1.00 C ATOM 251 C CYS A 17 -4.527 -4.982 4.426 1.00 1.00 C ATOM 252 O CYS A 17 -4.713 -6.165 4.706 1.00 1.00 O ATOM 253 CB CYS A 17 -2.949 -4.557 2.521 1.00 1.00 C ATOM 254 SG CYS A 17 -1.497 -3.641 1.907 1.00 1.00 S ATOM 0 H CYS A 17 -1.561 -5.864 4.108 1.00 1.00 H new ATOM 0 HA CYS A 17 -3.052 -3.438 4.350 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.855 -5.603 2.230 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.843 -4.169 2.033 1.00 1.00 H new ATOM 259 N CYS A 18 -5.501 -4.073 4.447 1.00 1.00 N ATOM 260 CA CYS A 18 -6.870 -4.430 4.810 1.00 1.00 C ATOM 261 C CYS A 18 -7.517 -5.293 3.721 1.00 1.00 C ATOM 262 O CYS A 18 -7.381 -6.516 3.729 1.00 1.00 O ATOM 263 CB CYS A 18 -7.690 -3.166 5.071 1.00 1.00 C ATOM 264 SG CYS A 18 -9.488 -3.440 5.225 1.00 1.00 S ATOM 0 H CYS A 18 -5.368 -3.088 4.218 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.845 -5.020 5.726 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -7.328 -2.697 5.986 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.512 -2.460 4.260 1.00 1.00 H new ATOM 269 N GLU A 19 -8.223 -4.654 2.790 1.00 1.00 N ATOM 270 CA GLU A 19 -8.884 -5.373 1.707 1.00 1.00 C ATOM 271 C GLU A 19 -7.863 -6.118 0.850 1.00 1.00 C ATOM 272 O GLU A 19 -6.744 -6.377 1.292 1.00 1.00 O ATOM 273 CB GLU A 19 -9.695 -4.401 0.843 1.00 1.00 C ATOM 274 CG GLU A 19 -10.499 -3.394 1.650 1.00 1.00 C ATOM 275 CD GLU A 19 -9.948 -1.982 1.540 1.00 1.00 C ATOM 276 OE1 GLU A 19 -10.374 -1.252 0.618 1.00 1.00 O ATOM 277 OE2 GLU A 19 -9.096 -1.611 2.369 1.00 1.00 O ATOM 0 H GLU A 19 -8.351 -3.642 2.765 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.563 -6.105 2.145 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.016 -3.864 0.180 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -10.374 -4.971 0.209 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -11.534 -3.404 1.308 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -10.506 -3.696 2.697 1.00 1.00 H new ATOM 284 N GLY A 20 -8.250 -6.457 -0.376 1.00 1.00 N ATOM 285 CA GLY A 20 -7.353 -7.162 -1.261 1.00 1.00 C ATOM 286 C GLY A 20 -6.351 -6.243 -1.935 1.00 1.00 C ATOM 287 O GLY A 20 -6.073 -6.383 -3.126 1.00 1.00 O ATOM 0 H GLY A 20 -9.169 -6.254 -0.768 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.817 -7.925 -0.696 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.935 -7.680 -2.024 1.00 1.00 H new ATOM 291 N LEU A 21 -5.815 -5.297 -1.174 1.00 1.00 N ATOM 292 CA LEU A 21 -4.853 -4.347 -1.682 1.00 1.00 C ATOM 293 C LEU A 21 -3.519 -5.017 -1.989 1.00 1.00 C ATOM 294 O LEU A 21 -3.258 -6.140 -1.553 1.00 1.00 O ATOM 295 CB LEU A 21 -4.652 -3.257 -0.653 1.00 1.00 C ATOM 296 CG LEU A 21 -5.933 -2.690 -0.034 1.00 1.00 C ATOM 297 CD1 LEU A 21 -6.061 -3.127 1.415 1.00 1.00 C ATOM 298 CD2 LEU A 21 -5.951 -1.170 -0.133 1.00 1.00 C ATOM 0 H LEU A 21 -6.040 -5.173 -0.187 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.236 -3.926 -2.611 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.025 -3.649 0.148 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.101 -2.439 -1.118 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.784 -3.081 -0.591 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.977 -2.715 1.840 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -6.095 -4.215 1.465 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -5.203 -2.764 1.982 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -6.869 -0.787 0.312 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.092 -0.761 0.398 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -5.905 -0.873 -1.181 1.00 1.00 H new ATOM 310 N GLU A 22 -2.676 -4.319 -2.742 1.00 1.00 N ATOM 311 CA GLU A 22 -1.365 -4.836 -3.109 1.00 1.00 C ATOM 312 C GLU A 22 -0.295 -3.762 -2.936 1.00 1.00 C ATOM 313 O GLU A 22 -0.481 -2.618 -3.352 1.00 1.00 O ATOM 314 CB GLU A 22 -1.370 -5.340 -4.557 1.00 1.00 C ATOM 315 CG GLU A 22 -2.414 -4.674 -5.440 1.00 1.00 C ATOM 316 CD GLU A 22 -3.676 -5.501 -5.580 1.00 1.00 C ATOM 317 OE1 GLU A 22 -3.953 -6.317 -4.677 1.00 1.00 O ATOM 318 OE2 GLU A 22 -4.388 -5.333 -6.591 1.00 1.00 O ATOM 0 H GLU A 22 -2.879 -3.390 -3.111 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.134 -5.671 -2.447 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.384 -5.176 -4.991 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.543 -6.416 -4.556 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.668 -3.699 -5.023 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.989 -4.497 -6.428 1.00 1.00 H new ATOM 325 N CYS A 23 0.817 -4.134 -2.322 1.00 1.00 N ATOM 326 CA CYS A 23 1.912 -3.198 -2.101 1.00 1.00 C ATOM 327 C CYS A 23 2.707 -2.982 -3.383 1.00 1.00 C ATOM 328 O CYS A 23 3.450 -3.859 -3.822 1.00 1.00 O ATOM 329 CB CYS A 23 2.832 -3.711 -0.989 1.00 1.00 C ATOM 330 SG CYS A 23 2.532 -2.938 0.628 1.00 1.00 S ATOM 0 H CYS A 23 0.987 -5.075 -1.968 1.00 1.00 H new ATOM 0 HA CYS A 23 1.487 -2.242 -1.795 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.705 -4.789 -0.895 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.868 -3.536 -1.278 1.00 1.00 H new ATOM 335 N TRP A 24 2.543 -1.805 -3.983 1.00 1.00 N ATOM 336 CA TRP A 24 3.243 -1.473 -5.220 1.00 1.00 C ATOM 337 C TRP A 24 4.549 -0.736 -4.937 1.00 1.00 C ATOM 338 O TRP A 24 4.560 0.274 -4.245 1.00 1.00 O ATOM 339 CB TRP A 24 2.348 -0.616 -6.120 1.00 1.00 C ATOM 340 CG TRP A 24 1.314 -1.406 -6.866 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.135 -2.758 -6.842 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.317 -0.885 -7.751 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.090 -3.113 -7.654 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.425 -1.979 -8.226 1.00 1.00 C ATOM 345 CE3 TRP A 24 -0.014 0.392 -8.189 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.486 -1.829 -9.114 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -1.069 0.542 -9.072 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.794 -0.560 -9.525 1.00 1.00 C ATOM 0 H TRP A 24 1.932 -1.067 -3.633 1.00 1.00 H new ATOM 0 HA TRP A 24 3.481 -2.406 -5.730 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.848 0.137 -5.510 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.972 -0.082 -6.837 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.731 -3.450 -6.266 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.248 -4.063 -7.807 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.542 1.252 -7.846 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -2.046 -2.683 -9.466 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.336 1.530 -9.417 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.613 -0.409 -10.212 1.00 1.00 H new ATOM 359 N LYS A 25 5.646 -1.256 -5.481 1.00 1.00 N ATOM 360 CA LYS A 25 6.960 -0.651 -5.288 1.00 1.00 C ATOM 361 C LYS A 25 7.097 0.618 -6.114 1.00 1.00 C ATOM 362 O LYS A 25 6.695 0.666 -7.276 1.00 1.00 O ATOM 363 CB LYS A 25 8.061 -1.643 -5.672 1.00 1.00 C ATOM 364 CG LYS A 25 8.936 -2.061 -4.501 1.00 1.00 C ATOM 365 CD LYS A 25 9.912 -3.159 -4.899 1.00 1.00 C ATOM 366 CE LYS A 25 11.300 -2.600 -5.168 1.00 1.00 C ATOM 367 NZ LYS A 25 11.972 -3.302 -6.297 1.00 1.00 N ATOM 0 H LYS A 25 5.651 -2.096 -6.060 1.00 1.00 H new ATOM 0 HA LYS A 25 7.064 -0.392 -4.234 1.00 1.00 H new ATOM 0 HB2 LYS A 25 7.603 -2.531 -6.108 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.689 -1.196 -6.443 1.00 1.00 H new ATOM 0 HG2 LYS A 25 9.489 -1.197 -4.132 1.00 1.00 H new ATOM 0 HG3 LYS A 25 8.307 -2.411 -3.682 1.00 1.00 H new ATOM 0 HD2 LYS A 25 9.966 -3.904 -4.105 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.545 -3.668 -5.790 1.00 1.00 H new ATOM 0 HE2 LYS A 25 11.225 -1.536 -5.395 1.00 1.00 H new ATOM 0 HE3 LYS A 25 11.909 -2.692 -4.269 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 12.915 -2.892 -6.449 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 12.066 -4.313 -6.070 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.404 -3.193 -7.161 1.00 1.00 H new ATOM 381 N ARG A 26 7.669 1.654 -5.504 1.00 1.00 N ATOM 382 CA ARG A 26 7.861 2.927 -6.178 1.00 1.00 C ATOM 383 C ARG A 26 9.226 2.972 -6.862 1.00 1.00 C ATOM 384 O ARG A 26 9.861 1.936 -7.069 1.00 1.00 O ATOM 385 CB ARG A 26 7.730 4.080 -5.180 1.00 1.00 C ATOM 386 CG ARG A 26 6.526 3.959 -4.262 1.00 1.00 C ATOM 387 CD ARG A 26 6.761 4.665 -2.937 1.00 1.00 C ATOM 388 NE ARG A 26 6.786 6.118 -3.087 1.00 1.00 N ATOM 389 CZ ARG A 26 5.693 6.868 -3.198 1.00 1.00 C ATOM 390 NH1 ARG A 26 4.487 6.311 -3.165 1.00 1.00 N ATOM 391 NH2 ARG A 26 5.802 8.183 -3.347 1.00 1.00 N ATOM 0 H ARG A 26 8.007 1.632 -4.542 1.00 1.00 H new ATOM 0 HA ARG A 26 7.089 3.033 -6.941 1.00 1.00 H new ATOM 0 HB2 ARG A 26 8.635 4.129 -4.574 1.00 1.00 H new ATOM 0 HB3 ARG A 26 7.664 5.019 -5.730 1.00 1.00 H new ATOM 0 HG2 ARG A 26 5.650 4.385 -4.752 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.310 2.906 -4.081 1.00 1.00 H new ATOM 0 HD2 ARG A 26 5.976 4.387 -2.234 1.00 1.00 H new ATOM 0 HD3 ARG A 26 7.706 4.329 -2.510 1.00 1.00 H new ATOM 0 HE ARG A 26 7.693 6.584 -3.108 1.00 1.00 H new ATOM 0 HH11 ARG A 26 4.394 5.301 -3.054 1.00 1.00 H new ATOM 0 HH12 ARG A 26 3.654 6.893 -3.251 1.00 1.00 H new ATOM 0 HH21 ARG A 26 6.724 8.618 -3.376 1.00 1.00 H new ATOM 0 HH22 ARG A 26 4.964 8.758 -3.432 1.00 1.00 H new ATOM 405 N ARG A 27 9.672 4.173 -7.208 1.00 1.00 N ATOM 406 CA ARG A 27 10.962 4.350 -7.865 1.00 1.00 C ATOM 407 C ARG A 27 12.107 4.060 -6.902 1.00 1.00 C ATOM 408 O ARG A 27 12.848 3.093 -7.073 1.00 1.00 O ATOM 409 CB ARG A 27 11.085 5.777 -8.410 1.00 1.00 C ATOM 410 CG ARG A 27 10.737 5.894 -9.885 1.00 1.00 C ATOM 411 CD ARG A 27 10.761 7.344 -10.347 1.00 1.00 C ATOM 412 NE ARG A 27 9.735 7.614 -11.352 1.00 1.00 N ATOM 413 CZ ARG A 27 8.446 7.781 -11.069 1.00 1.00 C ATOM 414 NH1 ARG A 27 8.021 7.708 -9.815 1.00 1.00 N ATOM 415 NH2 ARG A 27 7.580 8.025 -12.042 1.00 1.00 N ATOM 0 H ARG A 27 9.160 5.040 -7.045 1.00 1.00 H new ATOM 0 HA ARG A 27 11.022 3.644 -8.693 1.00 1.00 H new ATOM 0 HB2 ARG A 27 10.431 6.434 -7.837 1.00 1.00 H new ATOM 0 HB3 ARG A 27 12.105 6.130 -8.256 1.00 1.00 H new ATOM 0 HG2 ARG A 27 11.444 5.311 -10.475 1.00 1.00 H new ATOM 0 HG3 ARG A 27 9.748 5.470 -10.062 1.00 1.00 H new ATOM 0 HD2 ARG A 27 10.611 8.000 -9.490 1.00 1.00 H new ATOM 0 HD3 ARG A 27 11.743 7.577 -10.759 1.00 1.00 H new ATOM 0 HE ARG A 27 10.024 7.678 -12.328 1.00 1.00 H new ATOM 0 HH11 ARG A 27 8.684 7.523 -9.062 1.00 1.00 H new ATOM 0 HH12 ARG A 27 7.032 7.837 -9.604 1.00 1.00 H new ATOM 0 HH21 ARG A 27 7.902 8.085 -13.008 1.00 1.00 H new ATOM 0 HH22 ARG A 27 6.592 8.153 -11.825 1.00 1.00 H new ATOM 429 N ARG A 28 12.246 4.905 -5.883 1.00 1.00 N ATOM 430 CA ARG A 28 13.303 4.741 -4.892 1.00 1.00 C ATOM 431 C ARG A 28 12.741 4.179 -3.588 1.00 1.00 C ATOM 432 O ARG A 28 13.238 3.182 -3.066 1.00 1.00 O ATOM 433 CB ARG A 28 13.996 6.079 -4.630 1.00 1.00 C ATOM 434 CG ARG A 28 15.459 6.096 -5.044 1.00 1.00 C ATOM 435 CD ARG A 28 15.771 7.273 -5.954 1.00 1.00 C ATOM 436 NE ARG A 28 14.932 7.277 -7.149 1.00 1.00 N ATOM 437 CZ ARG A 28 15.213 7.969 -8.251 1.00 1.00 C ATOM 438 NH1 ARG A 28 16.312 8.714 -8.313 1.00 1.00 N ATOM 439 NH2 ARG A 28 14.396 7.915 -9.294 1.00 1.00 N ATOM 0 H ARG A 28 11.639 5.709 -5.723 1.00 1.00 H new ATOM 0 HA ARG A 28 14.033 4.034 -5.286 1.00 1.00 H new ATOM 0 HB2 ARG A 28 13.466 6.865 -5.167 1.00 1.00 H new ATOM 0 HB3 ARG A 28 13.924 6.314 -3.568 1.00 1.00 H new ATOM 0 HG2 ARG A 28 16.088 6.146 -4.155 1.00 1.00 H new ATOM 0 HG3 ARG A 28 15.703 5.165 -5.556 1.00 1.00 H new ATOM 0 HD2 ARG A 28 15.626 8.204 -5.406 1.00 1.00 H new ATOM 0 HD3 ARG A 28 16.820 7.236 -6.248 1.00 1.00 H new ATOM 0 HE ARG A 28 14.080 6.716 -7.139 1.00 1.00 H new ATOM 0 HH11 ARG A 28 16.945 8.757 -7.514 1.00 1.00 H new ATOM 0 HH12 ARG A 28 16.523 9.242 -9.160 1.00 1.00 H new ATOM 0 HH21 ARG A 28 13.552 7.343 -9.252 1.00 1.00 H new ATOM 0 HH22 ARG A 28 14.611 8.445 -10.138 1.00 1.00 H new ATOM 453 N SER A 29 11.703 4.827 -3.069 1.00 1.00 N ATOM 454 CA SER A 29 11.075 4.395 -1.826 1.00 1.00 C ATOM 455 C SER A 29 10.558 2.962 -1.944 1.00 1.00 C ATOM 456 O SER A 29 10.552 2.381 -3.028 1.00 1.00 O ATOM 457 CB SER A 29 9.924 5.335 -1.457 1.00 1.00 C ATOM 458 OG SER A 29 9.481 6.066 -2.586 1.00 1.00 O ATOM 0 H SER A 29 11.279 5.653 -3.490 1.00 1.00 H new ATOM 0 HA SER A 29 11.828 4.427 -1.039 1.00 1.00 H new ATOM 0 HB2 SER A 29 9.096 4.757 -1.046 1.00 1.00 H new ATOM 0 HB3 SER A 29 10.249 6.025 -0.678 1.00 1.00 H new ATOM 0 HG SER A 29 9.436 7.019 -2.362 1.00 1.00 H new ATOM 464 N PHE A 30 10.130 2.404 -0.817 1.00 1.00 N ATOM 465 CA PHE A 30 9.614 1.043 -0.785 1.00 1.00 C ATOM 466 C PHE A 30 8.278 0.952 -1.525 1.00 1.00 C ATOM 467 O PHE A 30 7.978 1.787 -2.376 1.00 1.00 O ATOM 468 CB PHE A 30 9.452 0.600 0.669 1.00 1.00 C ATOM 469 CG PHE A 30 9.733 -0.849 0.889 1.00 1.00 C ATOM 470 CD1 PHE A 30 10.908 -1.424 0.441 1.00 1.00 C ATOM 471 CD2 PHE A 30 8.818 -1.635 1.557 1.00 1.00 C ATOM 472 CE1 PHE A 30 11.162 -2.769 0.652 1.00 1.00 C ATOM 473 CE2 PHE A 30 9.061 -2.977 1.773 1.00 1.00 C ATOM 474 CZ PHE A 30 10.237 -3.545 1.316 1.00 1.00 C ATOM 0 H PHE A 30 10.131 2.875 0.088 1.00 1.00 H new ATOM 0 HA PHE A 30 10.320 0.382 -1.288 1.00 1.00 H new ATOM 0 HB2 PHE A 30 10.120 1.190 1.296 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.435 0.817 0.995 1.00 1.00 H new ATOM 0 HD1 PHE A 30 11.635 -0.818 -0.079 1.00 1.00 H new ATOM 0 HD2 PHE A 30 7.899 -1.195 1.916 1.00 1.00 H new ATOM 0 HE1 PHE A 30 12.083 -3.208 0.297 1.00 1.00 H new ATOM 0 HE2 PHE A 30 8.335 -3.581 2.297 1.00 1.00 H new ATOM 0 HZ PHE A 30 10.430 -4.595 1.479 1.00 1.00 H new ATOM 484 N GLU A 31 7.481 -0.060 -1.201 1.00 1.00 N ATOM 485 CA GLU A 31 6.184 -0.245 -1.841 1.00 1.00 C ATOM 486 C GLU A 31 5.057 0.222 -0.930 1.00 1.00 C ATOM 487 O GLU A 31 5.072 -0.021 0.274 1.00 1.00 O ATOM 488 CB GLU A 31 5.968 -1.712 -2.218 1.00 1.00 C ATOM 489 CG GLU A 31 6.534 -2.697 -1.209 1.00 1.00 C ATOM 490 CD GLU A 31 6.264 -4.140 -1.586 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.104 -4.417 -2.794 1.00 1.00 O ATOM 492 OE2 GLU A 31 6.215 -4.993 -0.676 1.00 1.00 O ATOM 0 H GLU A 31 7.710 -0.764 -0.500 1.00 1.00 H new ATOM 0 HA GLU A 31 6.175 0.358 -2.749 1.00 1.00 H new ATOM 0 HB2 GLU A 31 4.899 -1.895 -2.329 1.00 1.00 H new ATOM 0 HB3 GLU A 31 6.426 -1.899 -3.189 1.00 1.00 H new ATOM 0 HG2 GLU A 31 7.610 -2.544 -1.122 1.00 1.00 H new ATOM 0 HG3 GLU A 31 6.103 -2.495 -0.229 1.00 1.00 H new ATOM 499 N VAL A 32 4.076 0.903 -1.516 1.00 1.00 N ATOM 500 CA VAL A 32 2.942 1.414 -0.761 1.00 1.00 C ATOM 501 C VAL A 32 1.667 0.646 -1.097 1.00 1.00 C ATOM 502 O VAL A 32 1.377 0.385 -2.263 1.00 1.00 O ATOM 503 CB VAL A 32 2.712 2.912 -1.037 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.767 3.753 -0.338 1.00 1.00 C ATOM 505 CG2 VAL A 32 2.710 3.181 -2.535 1.00 1.00 C ATOM 0 H VAL A 32 4.046 1.113 -2.514 1.00 1.00 H new ATOM 0 HA VAL A 32 3.178 1.278 0.294 1.00 1.00 H new ATOM 0 HB VAL A 32 1.737 3.192 -0.638 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.587 4.808 -0.545 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.716 3.581 0.737 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.755 3.475 -0.704 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.546 4.244 -2.714 1.00 1.00 H new ATOM 0 HG22 VAL A 32 3.670 2.885 -2.959 1.00 1.00 H new ATOM 0 HG23 VAL A 32 1.913 2.607 -3.007 1.00 1.00 H new ATOM 515 N CYS A 33 0.910 0.289 -0.064 1.00 1.00 N ATOM 516 CA CYS A 33 -0.333 -0.439 -0.247 1.00 1.00 C ATOM 517 C CYS A 33 -1.312 0.343 -1.101 1.00 1.00 C ATOM 518 O CYS A 33 -1.487 1.545 -0.911 1.00 1.00 O ATOM 519 CB CYS A 33 -0.952 -0.759 1.097 1.00 1.00 C ATOM 520 SG CYS A 33 -2.293 -1.989 1.032 1.00 1.00 S ATOM 0 H CYS A 33 1.139 0.494 0.908 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.104 -1.369 -0.767 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.172 -1.124 1.765 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.340 0.161 1.533 1.00 1.00 H new ATOM 525 N VAL A 34 -1.953 -0.336 -2.040 1.00 1.00 N ATOM 526 CA VAL A 34 -2.922 0.296 -2.925 1.00 1.00 C ATOM 527 C VAL A 34 -4.089 -0.635 -3.225 1.00 1.00 C ATOM 528 O VAL A 34 -3.892 -1.806 -3.547 1.00 1.00 O ATOM 529 CB VAL A 34 -2.268 0.736 -4.250 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.726 -0.459 -5.015 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.255 1.520 -5.102 1.00 1.00 C ATOM 0 H VAL A 34 -1.819 -1.333 -2.210 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.297 1.177 -2.404 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.429 1.389 -4.011 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.270 -0.119 -5.945 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -0.977 -0.970 -4.409 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.541 -1.147 -5.240 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.774 1.821 -6.032 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.119 0.895 -5.326 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.581 2.407 -4.558 1.00 1.00 H new ATOM 541 N PRO A 35 -5.335 -0.131 -3.122 1.00 1.00 N ATOM 542 CA PRO A 35 -6.540 -0.926 -3.379 1.00 1.00 C ATOM 543 C PRO A 35 -6.585 -1.478 -4.799 1.00 1.00 C ATOM 544 O PRO A 35 -6.220 -0.793 -5.754 1.00 1.00 O ATOM 545 CB PRO A 35 -7.676 0.073 -3.157 1.00 1.00 C ATOM 546 CG PRO A 35 -7.039 1.398 -3.333 1.00 1.00 C ATOM 547 CD PRO A 35 -5.682 1.240 -2.742 1.00 1.00 C ATOM 0 HA PRO A 35 -6.592 -1.804 -2.735 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.484 -0.078 -3.873 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.108 -0.031 -2.162 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.984 1.675 -4.386 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.604 2.181 -2.827 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.975 1.965 -3.146 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.691 1.372 -1.660 1.00 1.00 H new ATOM 555 N LYS A 36 -7.040 -2.718 -4.928 1.00 1.00 N ATOM 556 CA LYS A 36 -7.139 -3.367 -6.224 1.00 1.00 C ATOM 557 C LYS A 36 -8.185 -2.681 -7.101 1.00 1.00 C ATOM 558 O LYS A 36 -7.938 -2.396 -8.272 1.00 1.00 O ATOM 559 CB LYS A 36 -7.489 -4.845 -6.038 1.00 1.00 C ATOM 560 CG LYS A 36 -8.923 -5.088 -5.589 1.00 1.00 C ATOM 561 CD LYS A 36 -9.146 -6.536 -5.190 1.00 1.00 C ATOM 562 CE LYS A 36 -9.636 -7.369 -6.363 1.00 1.00 C ATOM 563 NZ LYS A 36 -11.074 -7.127 -6.655 1.00 1.00 N ATOM 0 H LYS A 36 -7.347 -3.295 -4.145 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.175 -3.287 -6.726 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.319 -5.369 -6.978 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -6.810 -5.279 -5.304 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -9.156 -4.438 -4.746 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -9.607 -4.823 -6.395 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -8.216 -6.956 -4.808 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -9.874 -6.583 -4.380 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -9.042 -7.136 -7.247 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -9.483 -8.426 -6.146 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -11.403 -7.809 -7.368 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -11.630 -7.243 -5.783 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -11.197 -6.160 -7.018 1.00 1.00 H new ATOM 577 N THR A 37 -9.352 -2.426 -6.520 1.00 1.00 N ATOM 578 CA THR A 37 -10.439 -1.777 -7.247 1.00 1.00 C ATOM 579 C THR A 37 -10.110 -0.311 -7.527 1.00 1.00 C ATOM 580 O THR A 37 -9.365 0.313 -6.775 1.00 1.00 O ATOM 581 CB THR A 37 -11.741 -1.874 -6.450 1.00 1.00 C ATOM 582 OG1 THR A 37 -11.700 -2.971 -5.554 1.00 1.00 O ATOM 583 CG2 THR A 37 -12.966 -2.038 -7.323 1.00 1.00 C ATOM 0 H THR A 37 -9.570 -2.658 -5.551 1.00 1.00 H new ATOM 0 HA THR A 37 -10.563 -2.291 -8.200 1.00 1.00 H new ATOM 0 HB THR A 37 -11.822 -0.929 -5.913 1.00 1.00 H new ATOM 0 HG1 THR A 37 -12.541 -3.015 -5.052 1.00 1.00 H new ATOM 0 HG21 THR A 37 -13.855 -2.100 -6.695 1.00 1.00 H new ATOM 0 HG22 THR A 37 -13.054 -1.182 -7.992 1.00 1.00 H new ATOM 0 HG23 THR A 37 -12.873 -2.950 -7.912 1.00 1.00 H new