USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 465 hydrogens (19 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A1129 DA2 HXT : A1129 DA2 OXT : A1129 DA2 C :(short bond) USER MOD Set 1.1: A 117 THR OG1 : rot 180:sc= -0.551 USER MOD Set 1.2: A 121 ASN : amide:sc= -1.18 X(o=-1.7,f=-2.2!) USER MOD Set 2.1: A 80 MET CE :methyl 153:sc= -0.153 (180deg=-0.862) USER MOD Set 2.2: A 89 CYS SG : rot 150:sc= 0.0189 USER MOD Single : A 66 SER OG : rot 180:sc= 0.0348 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.366 X(o=-0.37,f=-0.0028) USER MOD Single : A 70 THR OG1 : rot -35:sc= 0.243 USER MOD Single : A 71 HIS : no HD1:sc= -0.148 X(o=-0.15,f=0) USER MOD Single : A 72 SER OG : rot 41:sc= 0.0772 USER MOD Single : A 74 LYS NZ :NH3+ -161:sc= 1.21 (180deg=1.16) USER MOD Single : A 78 LYS NZ :NH3+ 161:sc= 1.3 (180deg=1.18) USER MOD Single : A 79 CYS SG : rot -17:sc= -0.0739 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.337 X(o=-0.34,f=-0.067) USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.1 K(o=1.1,f=-0.2) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.0113 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.0424 USER MOD Single : A 111 TYR OH : rot -119:sc= 0.0284 USER MOD Single : A 113 ASN : amide:sc= 1.05 K(o=1.1,f=-1.1) USER MOD Single : A 123 LYS NZ :NH3+ -174:sc= 1.27 (180deg=1.2) USER MOD Single : A1129 DA2 NH2 :NH3+ -91:sc= -0.531! (180deg=-4.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 17.632 -5.954 -1.492 1.00 0.00 N ATOM 2 CA ALA A 65 16.413 -5.422 -2.083 1.00 0.00 C ATOM 3 C ALA A 65 16.365 -5.775 -3.553 1.00 0.00 C ATOM 4 O ALA A 65 17.371 -5.649 -4.262 1.00 0.00 O ATOM 5 CB ALA A 65 16.349 -3.919 -1.895 1.00 0.00 C ATOM 0 HA ALA A 65 15.551 -5.865 -1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 65 15.432 -3.535 -2.342 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.359 -3.685 -0.831 1.00 0.00 H new ATOM 0 HB3 ALA A 65 17.209 -3.455 -2.377 1.00 0.00 H new ATOM 13 N SER A 66 15.209 -6.213 -4.014 1.00 0.00 N ATOM 14 CA SER A 66 15.029 -6.620 -5.386 1.00 0.00 C ATOM 15 C SER A 66 14.871 -5.414 -6.302 1.00 0.00 C ATOM 16 O SER A 66 15.067 -5.505 -7.518 1.00 0.00 O ATOM 17 CB SER A 66 13.841 -7.575 -5.488 1.00 0.00 C ATOM 18 OG SER A 66 12.703 -7.061 -4.798 1.00 0.00 O ATOM 0 H SER A 66 14.368 -6.295 -3.442 1.00 0.00 H new ATOM 0 HA SER A 66 15.921 -7.150 -5.720 1.00 0.00 H new ATOM 0 HB2 SER A 66 13.591 -7.737 -6.536 1.00 0.00 H new ATOM 0 HB3 SER A 66 14.114 -8.545 -5.072 1.00 0.00 H new ATOM 0 HG SER A 66 11.958 -7.692 -4.881 1.00 0.00 H new ATOM 24 N THR A 67 14.522 -4.299 -5.723 1.00 0.00 N ATOM 25 CA THR A 67 14.420 -3.085 -6.431 1.00 0.00 C ATOM 26 C THR A 67 14.593 -1.950 -5.432 1.00 0.00 C ATOM 27 O THR A 67 14.535 -2.166 -4.209 1.00 0.00 O ATOM 28 CB THR A 67 13.058 -2.969 -7.209 1.00 0.00 C ATOM 29 OG1 THR A 67 13.057 -1.807 -8.058 1.00 0.00 O ATOM 30 CG2 THR A 67 11.865 -2.903 -6.261 1.00 0.00 C ATOM 0 H THR A 67 14.300 -4.223 -4.730 1.00 0.00 H new ATOM 0 HA THR A 67 15.199 -3.037 -7.192 1.00 0.00 H new ATOM 0 HB THR A 67 12.962 -3.868 -7.818 1.00 0.00 H new ATOM 0 HG1 THR A 67 12.203 -1.752 -8.536 1.00 0.00 H new ATOM 0 HG21 THR A 67 10.945 -2.823 -6.839 1.00 0.00 H new ATOM 0 HG22 THR A 67 11.834 -3.806 -5.652 1.00 0.00 H new ATOM 0 HG23 THR A 67 11.963 -2.032 -5.613 1.00 0.00 H new ATOM 38 N GLN A 68 14.851 -0.796 -5.925 1.00 0.00 N ATOM 39 CA GLN A 68 15.017 0.358 -5.115 1.00 0.00 C ATOM 40 C GLN A 68 13.761 1.181 -5.184 1.00 0.00 C ATOM 41 O GLN A 68 13.198 1.353 -6.271 1.00 0.00 O ATOM 42 CB GLN A 68 16.251 1.162 -5.548 1.00 0.00 C ATOM 43 CG GLN A 68 17.561 0.713 -4.889 1.00 0.00 C ATOM 44 CD GLN A 68 18.004 -0.725 -5.184 1.00 0.00 C ATOM 45 OE1 GLN A 68 18.602 -1.371 -4.330 1.00 0.00 O ATOM 46 NE2 GLN A 68 17.780 -1.213 -6.380 1.00 0.00 N ATOM 0 H GLN A 68 14.955 -0.621 -6.924 1.00 0.00 H new ATOM 0 HA GLN A 68 15.188 0.061 -4.080 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.358 1.086 -6.630 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.084 2.214 -5.317 1.00 0.00 H new ATOM 0 HG2 GLN A 68 18.355 1.389 -5.207 1.00 0.00 H new ATOM 0 HG3 GLN A 68 17.459 0.826 -3.810 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.280 -0.656 -7.073 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.105 -2.150 -6.618 1.00 0.00 H new ATOM 55 N PRO A 69 13.270 1.675 -4.039 1.00 0.00 N ATOM 56 CA PRO A 69 12.035 2.439 -3.997 1.00 0.00 C ATOM 57 C PRO A 69 12.143 3.714 -4.818 1.00 0.00 C ATOM 58 O PRO A 69 13.137 4.454 -4.740 1.00 0.00 O ATOM 59 CB PRO A 69 11.850 2.765 -2.509 1.00 0.00 C ATOM 60 CG PRO A 69 13.215 2.666 -1.941 1.00 0.00 C ATOM 61 CD PRO A 69 13.887 1.564 -2.703 1.00 0.00 C ATOM 0 HA PRO A 69 11.194 1.887 -4.418 1.00 0.00 H new ATOM 0 HB2 PRO A 69 11.432 3.762 -2.369 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.168 2.063 -2.030 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.755 3.606 -2.052 1.00 0.00 H new ATOM 0 HG3 PRO A 69 13.181 2.442 -0.875 1.00 0.00 H new ATOM 0 HD2 PRO A 69 14.968 1.699 -2.743 1.00 0.00 H new ATOM 0 HD3 PRO A 69 13.704 0.589 -2.252 1.00 0.00 H new ATOM 69 N THR A 70 11.140 3.960 -5.584 1.00 0.00 N ATOM 70 CA THR A 70 11.086 5.114 -6.427 1.00 0.00 C ATOM 71 C THR A 70 10.322 6.210 -5.696 1.00 0.00 C ATOM 72 O THR A 70 10.247 7.352 -6.141 1.00 0.00 O ATOM 73 CB THR A 70 10.390 4.778 -7.788 1.00 0.00 C ATOM 74 OG1 THR A 70 10.410 5.915 -8.666 1.00 0.00 O ATOM 75 CG2 THR A 70 8.941 4.332 -7.576 1.00 0.00 C ATOM 0 H THR A 70 10.318 3.359 -5.648 1.00 0.00 H new ATOM 0 HA THR A 70 12.099 5.450 -6.650 1.00 0.00 H new ATOM 0 HB THR A 70 10.949 3.960 -8.242 1.00 0.00 H new ATOM 0 HG1 THR A 70 10.314 6.736 -8.140 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.485 4.106 -8.540 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.923 3.441 -6.948 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.382 5.131 -7.089 1.00 0.00 H new ATOM 83 N HIS A 71 9.765 5.845 -4.577 1.00 0.00 N ATOM 84 CA HIS A 71 8.982 6.725 -3.794 1.00 0.00 C ATOM 85 C HIS A 71 9.313 6.443 -2.341 1.00 0.00 C ATOM 86 O HIS A 71 9.393 5.272 -1.936 1.00 0.00 O ATOM 87 CB HIS A 71 7.502 6.431 -4.094 1.00 0.00 C ATOM 88 CG HIS A 71 6.517 7.426 -3.576 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.498 7.942 -4.328 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.369 7.940 -2.352 1.00 0.00 C ATOM 91 CE1 HIS A 71 4.774 8.735 -3.560 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.261 8.780 -2.334 1.00 0.00 N ATOM 0 H HIS A 71 9.851 4.907 -4.186 1.00 0.00 H new ATOM 0 HA HIS A 71 9.182 7.774 -4.014 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.379 6.357 -5.175 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.255 5.455 -3.677 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.010 7.735 -1.508 1.00 0.00 H new ATOM 0 HE1 HIS A 71 3.899 9.275 -3.891 1.00 0.00 H new ATOM 0 HE2 HIS A 71 4.902 9.316 -1.544 1.00 0.00 H new ATOM 100 N SER A 72 9.548 7.472 -1.576 1.00 0.00 N ATOM 101 CA SER A 72 9.846 7.281 -0.199 1.00 0.00 C ATOM 102 C SER A 72 8.565 7.254 0.624 1.00 0.00 C ATOM 103 O SER A 72 7.891 8.278 0.803 1.00 0.00 O ATOM 104 CB SER A 72 10.852 8.323 0.293 1.00 0.00 C ATOM 105 OG SER A 72 10.435 9.654 -0.016 1.00 0.00 O ATOM 0 H SER A 72 9.537 8.443 -1.887 1.00 0.00 H new ATOM 0 HA SER A 72 10.324 6.310 -0.069 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.980 8.224 1.371 1.00 0.00 H new ATOM 0 HB3 SER A 72 11.824 8.132 -0.162 1.00 0.00 H new ATOM 0 HG SER A 72 9.471 9.739 0.137 1.00 0.00 H new ATOM 111 N TRP A 73 8.202 6.080 1.048 1.00 0.00 N ATOM 112 CA TRP A 73 7.031 5.872 1.852 1.00 0.00 C ATOM 113 C TRP A 73 7.431 5.758 3.296 1.00 0.00 C ATOM 114 O TRP A 73 8.562 5.345 3.590 1.00 0.00 O ATOM 115 CB TRP A 73 6.290 4.602 1.407 1.00 0.00 C ATOM 116 CG TRP A 73 5.644 4.723 0.063 1.00 0.00 C ATOM 117 CD1 TRP A 73 6.010 4.108 -1.106 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.508 5.525 -0.242 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.160 4.500 -2.117 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.230 5.360 -1.607 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.694 6.374 0.515 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.177 6.006 -2.229 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.654 7.013 -0.106 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.405 6.825 -1.462 1.00 0.00 C ATOM 0 H TRP A 73 8.719 5.225 0.842 1.00 0.00 H new ATOM 0 HA TRP A 73 6.359 6.721 1.727 1.00 0.00 H new ATOM 0 HB2 TRP A 73 6.993 3.769 1.389 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.527 4.359 2.147 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.837 3.422 -1.217 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.216 4.197 -3.089 1.00 0.00 H new ATOM 0 HE3 TRP A 73 3.882 6.523 1.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 2.975 5.867 -3.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.018 7.673 0.465 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.575 7.344 -1.920 1.00 0.00 H new ATOM 135 N LYS A 74 6.552 6.146 4.199 1.00 0.00 N ATOM 136 CA LYS A 74 6.831 6.001 5.605 1.00 0.00 C ATOM 137 C LYS A 74 5.614 5.423 6.322 1.00 0.00 C ATOM 138 O LYS A 74 4.500 5.441 5.786 1.00 0.00 O ATOM 139 CB LYS A 74 7.237 7.312 6.265 1.00 0.00 C ATOM 140 CG LYS A 74 6.109 8.290 6.431 1.00 0.00 C ATOM 141 CD LYS A 74 6.492 9.362 7.412 1.00 0.00 C ATOM 142 CE LYS A 74 5.315 10.224 7.768 1.00 0.00 C ATOM 143 NZ LYS A 74 4.847 11.061 6.638 1.00 0.00 N ATOM 0 H LYS A 74 5.646 6.561 3.982 1.00 0.00 H new ATOM 0 HA LYS A 74 7.678 5.320 5.690 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.664 7.096 7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 74 8.023 7.778 5.670 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.862 8.739 5.469 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.216 7.771 6.779 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.896 8.904 8.315 1.00 0.00 H new ATOM 0 HD3 LYS A 74 7.283 9.980 6.987 1.00 0.00 H new ATOM 0 HE2 LYS A 74 4.496 9.589 8.106 1.00 0.00 H new ATOM 0 HE3 LYS A 74 5.584 10.870 8.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 4.271 11.846 7.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 5.668 11.443 6.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.274 10.482 5.991 1.00 0.00 H new ATOM 157 N VAL A 75 5.846 4.899 7.497 1.00 0.00 N ATOM 158 CA VAL A 75 4.812 4.330 8.340 1.00 0.00 C ATOM 159 C VAL A 75 3.840 5.418 8.779 1.00 0.00 C ATOM 160 O VAL A 75 4.267 6.485 9.229 1.00 0.00 O ATOM 161 CB VAL A 75 5.429 3.604 9.581 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.353 3.145 10.562 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.261 2.408 9.128 1.00 0.00 C ATOM 0 H VAL A 75 6.778 4.852 7.909 1.00 0.00 H new ATOM 0 HA VAL A 75 4.268 3.585 7.760 1.00 0.00 H new ATOM 0 HB VAL A 75 6.068 4.320 10.097 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.822 2.646 11.410 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.791 4.009 10.916 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.676 2.452 10.062 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.686 1.910 9.999 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.627 1.709 8.583 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.066 2.750 8.477 1.00 0.00 H new ATOM 173 N GLY A 76 2.563 5.155 8.647 1.00 0.00 N ATOM 174 CA GLY A 76 1.565 6.098 9.058 1.00 0.00 C ATOM 175 C GLY A 76 1.284 7.126 7.999 1.00 0.00 C ATOM 176 O GLY A 76 1.072 8.296 8.305 1.00 0.00 O ATOM 0 H GLY A 76 2.194 4.289 8.255 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.644 5.567 9.300 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.894 6.598 9.969 1.00 0.00 H new ATOM 180 N ASP A 77 1.283 6.707 6.755 1.00 0.00 N ATOM 181 CA ASP A 77 1.000 7.623 5.661 1.00 0.00 C ATOM 182 C ASP A 77 -0.151 7.087 4.868 1.00 0.00 C ATOM 183 O ASP A 77 -0.381 5.866 4.842 1.00 0.00 O ATOM 184 CB ASP A 77 2.169 7.729 4.702 1.00 0.00 C ATOM 185 CG ASP A 77 2.459 9.152 4.249 1.00 0.00 C ATOM 186 OD1 ASP A 77 1.863 9.612 3.269 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.302 9.839 4.875 1.00 0.00 O ATOM 0 H ASP A 77 1.473 5.746 6.471 1.00 0.00 H new ATOM 0 HA ASP A 77 0.791 8.600 6.098 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.059 7.321 5.181 1.00 0.00 H new ATOM 0 HB3 ASP A 77 1.967 7.112 3.826 1.00 0.00 H new ATOM 192 N LYS A 78 -0.860 7.963 4.236 1.00 0.00 N ATOM 193 CA LYS A 78 -1.911 7.604 3.356 1.00 0.00 C ATOM 194 C LYS A 78 -1.407 7.490 1.968 1.00 0.00 C ATOM 195 O LYS A 78 -0.682 8.349 1.473 1.00 0.00 O ATOM 196 CB LYS A 78 -3.047 8.590 3.430 1.00 0.00 C ATOM 197 CG LYS A 78 -3.891 8.427 4.660 1.00 0.00 C ATOM 198 CD LYS A 78 -4.678 7.124 4.578 1.00 0.00 C ATOM 199 CE LYS A 78 -5.628 6.921 5.738 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.762 7.871 5.720 1.00 0.00 N ATOM 0 H LYS A 78 -0.718 8.969 4.322 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.294 6.632 3.668 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.643 9.602 3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.676 8.476 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -3.259 8.425 5.548 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.575 9.270 4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.245 7.109 3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.979 6.288 4.540 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.013 5.902 5.713 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.081 7.032 6.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.532 7.504 6.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.449 8.792 6.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -7.104 7.985 4.744 1.00 0.00 H new ATOM 214 N CYS A 79 -1.793 6.453 1.351 1.00 0.00 N ATOM 215 CA CYS A 79 -1.403 6.163 0.015 1.00 0.00 C ATOM 216 C CYS A 79 -2.551 5.482 -0.653 1.00 0.00 C ATOM 217 O CYS A 79 -3.605 5.295 -0.035 1.00 0.00 O ATOM 218 CB CYS A 79 -0.192 5.238 0.036 1.00 0.00 C ATOM 219 SG CYS A 79 -0.456 3.701 0.958 1.00 0.00 S ATOM 0 H CYS A 79 -2.409 5.752 1.763 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.139 7.074 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.082 4.992 -0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.652 5.771 0.473 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.502 3.826 1.720 1.00 0.00 H new ATOM 225 N MET A 80 -2.403 5.144 -1.884 1.00 0.00 N ATOM 226 CA MET A 80 -3.388 4.370 -2.517 1.00 0.00 C ATOM 227 C MET A 80 -2.747 3.106 -2.915 1.00 0.00 C ATOM 228 O MET A 80 -1.668 3.111 -3.482 1.00 0.00 O ATOM 229 CB MET A 80 -4.045 5.074 -3.697 1.00 0.00 C ATOM 230 CG MET A 80 -4.700 6.386 -3.318 1.00 0.00 C ATOM 231 SD MET A 80 -5.837 6.999 -4.566 1.00 0.00 S ATOM 232 CE MET A 80 -7.119 5.751 -4.407 1.00 0.00 C ATOM 0 H MET A 80 -1.605 5.396 -2.467 1.00 0.00 H new ATOM 0 HA MET A 80 -4.210 4.189 -1.825 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.295 5.258 -4.466 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.794 4.414 -4.135 1.00 0.00 H new ATOM 0 HG2 MET A 80 -5.237 6.258 -2.378 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.926 7.133 -3.143 1.00 0.00 H new ATOM 0 HE1 MET A 80 -8.077 6.174 -4.708 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.880 4.901 -5.046 1.00 0.00 H new ATOM 0 HE3 MET A 80 -7.178 5.420 -3.370 1.00 0.00 H new ATOM 242 N ALA A 81 -3.366 2.047 -2.608 1.00 0.00 N ATOM 243 CA ALA A 81 -2.804 0.777 -2.849 1.00 0.00 C ATOM 244 C ALA A 81 -3.671 0.044 -3.787 1.00 0.00 C ATOM 245 O ALA A 81 -4.884 0.266 -3.826 1.00 0.00 O ATOM 246 CB ALA A 81 -2.670 0.007 -1.554 1.00 0.00 C ATOM 0 H ALA A 81 -4.290 2.028 -2.176 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.810 0.894 -3.281 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.235 -0.972 -1.756 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.025 0.557 -0.869 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.654 -0.120 -1.103 1.00 0.00 H new ATOM 252 N VAL A 82 -3.071 -0.780 -4.561 1.00 0.00 N ATOM 253 CA VAL A 82 -3.781 -1.591 -5.476 1.00 0.00 C ATOM 254 C VAL A 82 -4.242 -2.812 -4.743 1.00 0.00 C ATOM 255 O VAL A 82 -3.426 -3.602 -4.269 1.00 0.00 O ATOM 256 CB VAL A 82 -2.901 -1.963 -6.691 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.598 -2.976 -7.587 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.572 -0.704 -7.476 1.00 0.00 C ATOM 0 H VAL A 82 -2.060 -0.912 -4.578 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.640 -1.048 -5.871 1.00 0.00 H new ATOM 0 HB VAL A 82 -1.981 -2.421 -6.329 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -2.954 -3.218 -8.433 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -3.806 -3.882 -7.018 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.534 -2.555 -7.953 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -1.951 -0.962 -8.334 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.495 -0.240 -7.823 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.033 -0.006 -6.835 1.00 0.00 H new ATOM 268 N TRP A 83 -5.541 -2.922 -4.602 1.00 0.00 N ATOM 269 CA TRP A 83 -6.158 -4.002 -3.892 1.00 0.00 C ATOM 270 C TRP A 83 -5.847 -5.280 -4.608 1.00 0.00 C ATOM 271 O TRP A 83 -6.171 -5.421 -5.772 1.00 0.00 O ATOM 272 CB TRP A 83 -7.668 -3.779 -3.850 1.00 0.00 C ATOM 273 CG TRP A 83 -8.414 -4.712 -2.956 1.00 0.00 C ATOM 274 CD1 TRP A 83 -7.925 -5.353 -1.867 1.00 0.00 C ATOM 275 CD2 TRP A 83 -9.794 -5.068 -3.046 1.00 0.00 C ATOM 276 NE1 TRP A 83 -8.902 -6.098 -1.278 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.066 -5.932 -1.975 1.00 0.00 C ATOM 278 CE3 TRP A 83 -10.826 -4.741 -3.924 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.321 -6.472 -1.758 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.077 -5.280 -3.708 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.311 -6.135 -2.631 1.00 0.00 C ATOM 0 H TRP A 83 -6.205 -2.249 -4.986 1.00 0.00 H new ATOM 0 HA TRP A 83 -5.780 -4.052 -2.871 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -7.861 -2.756 -3.527 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.063 -3.874 -4.861 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -6.906 -5.283 -1.516 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.784 -6.684 -0.452 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.649 -4.078 -4.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.509 -7.136 -0.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -12.886 -5.037 -4.381 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.302 -6.540 -2.486 1.00 0.00 H new ATOM 292 N SER A 84 -5.247 -6.199 -3.914 1.00 0.00 N ATOM 293 CA SER A 84 -4.813 -7.453 -4.487 1.00 0.00 C ATOM 294 C SER A 84 -6.006 -8.288 -4.994 1.00 0.00 C ATOM 295 O SER A 84 -5.845 -9.177 -5.831 1.00 0.00 O ATOM 296 CB SER A 84 -3.976 -8.237 -3.453 1.00 0.00 C ATOM 297 OG SER A 84 -3.433 -9.438 -3.992 1.00 0.00 O ATOM 0 H SER A 84 -5.039 -6.105 -2.920 1.00 0.00 H new ATOM 0 HA SER A 84 -4.188 -7.239 -5.354 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.165 -7.605 -3.092 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.600 -8.478 -2.592 1.00 0.00 H new ATOM 0 HG SER A 84 -2.911 -9.899 -3.303 1.00 0.00 H new ATOM 303 N GLU A 85 -7.196 -7.990 -4.509 1.00 0.00 N ATOM 304 CA GLU A 85 -8.358 -8.740 -4.915 1.00 0.00 C ATOM 305 C GLU A 85 -8.960 -8.228 -6.206 1.00 0.00 C ATOM 306 O GLU A 85 -9.320 -9.017 -7.062 1.00 0.00 O ATOM 307 CB GLU A 85 -9.402 -8.694 -3.842 1.00 0.00 C ATOM 308 CG GLU A 85 -8.989 -9.346 -2.548 1.00 0.00 C ATOM 309 CD GLU A 85 -8.748 -10.819 -2.701 1.00 0.00 C ATOM 310 OE1 GLU A 85 -9.719 -11.604 -2.664 1.00 0.00 O ATOM 311 OE2 GLU A 85 -7.581 -11.223 -2.837 1.00 0.00 O ATOM 0 H GLU A 85 -7.378 -7.241 -3.841 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.026 -9.765 -5.082 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.659 -7.653 -3.645 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.305 -9.181 -4.209 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.082 -8.869 -2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -9.764 -9.183 -1.799 1.00 0.00 H new ATOM 318 N ASP A 86 -9.058 -6.915 -6.369 1.00 0.00 N ATOM 319 CA ASP A 86 -9.728 -6.405 -7.567 1.00 0.00 C ATOM 320 C ASP A 86 -8.759 -5.726 -8.505 1.00 0.00 C ATOM 321 O ASP A 86 -9.060 -5.486 -9.675 1.00 0.00 O ATOM 322 CB ASP A 86 -10.877 -5.470 -7.194 1.00 0.00 C ATOM 323 CG ASP A 86 -11.896 -5.325 -8.297 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.738 -6.245 -8.466 1.00 0.00 O ATOM 325 OD2 ASP A 86 -11.904 -4.308 -8.995 1.00 0.00 O ATOM 0 H ASP A 86 -8.703 -6.210 -5.724 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.145 -7.262 -8.097 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.370 -5.847 -6.298 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.474 -4.488 -6.947 1.00 0.00 H new ATOM 330 N GLY A 87 -7.590 -5.411 -8.001 1.00 0.00 N ATOM 331 CA GLY A 87 -6.570 -4.807 -8.842 1.00 0.00 C ATOM 332 C GLY A 87 -6.773 -3.318 -9.050 1.00 0.00 C ATOM 333 O GLY A 87 -6.109 -2.708 -9.885 1.00 0.00 O ATOM 0 H GLY A 87 -7.318 -5.558 -7.029 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -5.591 -4.975 -8.392 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -6.565 -5.306 -9.811 1.00 0.00 H new ATOM 337 N GLN A 88 -7.705 -2.740 -8.324 1.00 0.00 N ATOM 338 CA GLN A 88 -7.953 -1.296 -8.414 1.00 0.00 C ATOM 339 C GLN A 88 -7.314 -0.600 -7.225 1.00 0.00 C ATOM 340 O GLN A 88 -7.009 -1.252 -6.221 1.00 0.00 O ATOM 341 CB GLN A 88 -9.451 -0.995 -8.451 1.00 0.00 C ATOM 342 CG GLN A 88 -10.200 -1.690 -9.576 1.00 0.00 C ATOM 343 CD GLN A 88 -9.690 -1.324 -10.961 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.152 -0.371 -11.577 1.00 0.00 O ATOM 345 NE2 GLN A 88 -8.760 -2.083 -11.471 1.00 0.00 N ATOM 0 H GLN A 88 -8.307 -3.234 -7.665 1.00 0.00 H new ATOM 0 HA GLN A 88 -7.512 -0.925 -9.339 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -9.893 -1.290 -7.499 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -9.591 0.082 -8.547 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.121 -2.769 -9.442 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.258 -1.437 -9.508 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -8.393 -2.870 -10.936 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -8.399 -1.890 -12.405 1.00 0.00 H new ATOM 354 N CYS A 89 -7.124 0.693 -7.315 1.00 0.00 N ATOM 355 CA CYS A 89 -6.484 1.426 -6.241 1.00 0.00 C ATOM 356 C CYS A 89 -7.500 1.991 -5.257 1.00 0.00 C ATOM 357 O CYS A 89 -8.550 2.521 -5.646 1.00 0.00 O ATOM 358 CB CYS A 89 -5.572 2.532 -6.784 1.00 0.00 C ATOM 359 SG CYS A 89 -6.400 3.760 -7.818 1.00 0.00 S ATOM 0 H CYS A 89 -7.401 1.261 -8.116 1.00 0.00 H new ATOM 0 HA CYS A 89 -5.862 0.715 -5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.104 3.043 -5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -4.771 2.071 -7.363 1.00 0.00 H new ATOM 0 HG CYS A 89 -5.795 4.905 -7.701 1.00 0.00 H new ATOM 365 N TYR A 90 -7.186 1.850 -3.998 1.00 0.00 N ATOM 366 CA TYR A 90 -8.003 2.316 -2.896 1.00 0.00 C ATOM 367 C TYR A 90 -7.122 2.991 -1.877 1.00 0.00 C ATOM 368 O TYR A 90 -5.916 2.742 -1.858 1.00 0.00 O ATOM 369 CB TYR A 90 -8.734 1.158 -2.250 1.00 0.00 C ATOM 370 CG TYR A 90 -9.759 0.506 -3.139 1.00 0.00 C ATOM 371 CD1 TYR A 90 -9.406 -0.516 -4.018 1.00 0.00 C ATOM 372 CD2 TYR A 90 -11.074 0.905 -3.094 1.00 0.00 C ATOM 373 CE1 TYR A 90 -10.344 -1.118 -4.828 1.00 0.00 C ATOM 374 CE2 TYR A 90 -12.024 0.312 -3.901 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.656 -0.699 -4.766 1.00 0.00 C ATOM 376 OH TYR A 90 -12.604 -1.276 -5.580 1.00 0.00 O ATOM 0 H TYR A 90 -6.326 1.393 -3.694 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.741 3.023 -3.275 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.005 0.408 -1.943 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.227 1.513 -1.345 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -8.378 -0.842 -4.065 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -11.368 1.694 -2.417 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -10.055 -1.909 -5.504 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -13.053 0.638 -3.856 1.00 0.00 H new ATOM 0 HH TYR A 90 -13.477 -0.865 -5.408 1.00 0.00 H new ATOM 386 N GLU A 91 -7.693 3.839 -1.049 1.00 0.00 N ATOM 387 CA GLU A 91 -6.903 4.570 -0.074 1.00 0.00 C ATOM 388 C GLU A 91 -6.505 3.638 1.048 1.00 0.00 C ATOM 389 O GLU A 91 -7.344 2.974 1.651 1.00 0.00 O ATOM 390 CB GLU A 91 -7.665 5.757 0.518 1.00 0.00 C ATOM 391 CG GLU A 91 -6.783 6.627 1.424 1.00 0.00 C ATOM 392 CD GLU A 91 -7.520 7.731 2.152 1.00 0.00 C ATOM 393 OE1 GLU A 91 -7.650 8.839 1.607 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.937 7.525 3.321 1.00 0.00 O ATOM 0 H GLU A 91 -8.693 4.040 -1.028 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.025 4.958 -0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.064 6.369 -0.291 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.517 5.389 1.090 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.298 5.986 2.160 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -5.993 7.073 0.820 1.00 0.00 H new ATOM 401 N ALA A 92 -5.249 3.587 1.318 1.00 0.00 N ATOM 402 CA ALA A 92 -4.733 2.737 2.346 1.00 0.00 C ATOM 403 C ALA A 92 -3.680 3.449 3.149 1.00 0.00 C ATOM 404 O ALA A 92 -2.993 4.337 2.643 1.00 0.00 O ATOM 405 CB ALA A 92 -4.172 1.476 1.740 1.00 0.00 C ATOM 0 H ALA A 92 -4.540 4.136 0.831 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.549 2.472 3.019 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.781 0.835 2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.960 0.949 1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.368 1.731 1.049 1.00 0.00 H new ATOM 411 N GLU A 93 -3.564 3.083 4.385 1.00 0.00 N ATOM 412 CA GLU A 93 -2.589 3.658 5.255 1.00 0.00 C ATOM 413 C GLU A 93 -1.510 2.634 5.560 1.00 0.00 C ATOM 414 O GLU A 93 -1.812 1.477 5.834 1.00 0.00 O ATOM 415 CB GLU A 93 -3.248 4.161 6.532 1.00 0.00 C ATOM 416 CG GLU A 93 -2.287 4.827 7.486 1.00 0.00 C ATOM 417 CD GLU A 93 -2.978 5.468 8.657 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.670 6.480 8.469 1.00 0.00 O ATOM 419 OE2 GLU A 93 -2.843 4.970 9.795 1.00 0.00 O ATOM 0 H GLU A 93 -4.148 2.371 4.823 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.125 4.513 4.763 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -4.036 4.868 6.270 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.727 3.323 7.038 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.574 4.088 7.851 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.715 5.584 6.949 1.00 0.00 H new ATOM 426 N ILE A 94 -0.277 3.050 5.445 1.00 0.00 N ATOM 427 CA ILE A 94 0.873 2.206 5.708 1.00 0.00 C ATOM 428 C ILE A 94 1.044 1.948 7.193 1.00 0.00 C ATOM 429 O ILE A 94 1.192 2.877 7.985 1.00 0.00 O ATOM 430 CB ILE A 94 2.143 2.853 5.149 1.00 0.00 C ATOM 431 CG1 ILE A 94 1.946 3.142 3.671 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.337 1.930 5.354 1.00 0.00 C ATOM 433 CD1 ILE A 94 2.984 4.045 3.085 1.00 0.00 C ATOM 0 H ILE A 94 -0.033 3.999 5.162 1.00 0.00 H new ATOM 0 HA ILE A 94 0.702 1.250 5.213 1.00 0.00 H new ATOM 0 HB ILE A 94 2.338 3.787 5.676 1.00 0.00 H new ATOM 0 HG12 ILE A 94 1.948 2.200 3.123 1.00 0.00 H new ATOM 0 HG13 ILE A 94 0.964 3.592 3.527 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.234 2.401 4.952 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.472 1.741 6.419 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.160 0.986 4.838 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.774 4.203 2.027 1.00 0.00 H new ATOM 0 HD12 ILE A 94 2.968 5.003 3.605 1.00 0.00 H new ATOM 0 HD13 ILE A 94 3.968 3.588 3.195 1.00 0.00 H new ATOM 445 N GLU A 95 1.056 0.697 7.533 1.00 0.00 N ATOM 446 CA GLU A 95 1.192 0.241 8.893 1.00 0.00 C ATOM 447 C GLU A 95 2.652 -0.099 9.186 1.00 0.00 C ATOM 448 O GLU A 95 3.164 0.195 10.257 1.00 0.00 O ATOM 449 CB GLU A 95 0.345 -1.010 9.066 1.00 0.00 C ATOM 450 CG GLU A 95 -1.133 -0.811 8.769 1.00 0.00 C ATOM 451 CD GLU A 95 -1.859 -0.037 9.844 1.00 0.00 C ATOM 452 OE1 GLU A 95 -2.310 -0.665 10.842 1.00 0.00 O ATOM 453 OE2 GLU A 95 -2.013 1.184 9.725 1.00 0.00 O ATOM 0 H GLU A 95 0.969 -0.062 6.857 1.00 0.00 H new ATOM 0 HA GLU A 95 0.865 1.023 9.578 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.733 -1.791 8.412 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.453 -1.369 10.090 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.238 -0.287 7.819 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.607 -1.785 8.649 1.00 0.00 H new ATOM 460 N GLU A 96 3.311 -0.718 8.225 1.00 0.00 N ATOM 461 CA GLU A 96 4.669 -1.162 8.363 1.00 0.00 C ATOM 462 C GLU A 96 5.300 -1.237 6.980 1.00 0.00 C ATOM 463 O GLU A 96 4.590 -1.411 6.000 1.00 0.00 O ATOM 464 CB GLU A 96 4.668 -2.539 9.032 1.00 0.00 C ATOM 465 CG GLU A 96 6.015 -3.187 9.117 1.00 0.00 C ATOM 466 CD GLU A 96 7.008 -2.372 9.926 1.00 0.00 C ATOM 467 OE1 GLU A 96 7.083 -2.538 11.154 1.00 0.00 O ATOM 468 OE2 GLU A 96 7.727 -1.541 9.349 1.00 0.00 O ATOM 0 H GLU A 96 2.903 -0.926 7.314 1.00 0.00 H new ATOM 0 HA GLU A 96 5.245 -0.470 8.977 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.262 -2.440 10.039 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.996 -3.197 8.481 1.00 0.00 H new ATOM 0 HG2 GLU A 96 5.911 -4.175 9.566 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.407 -3.334 8.111 1.00 0.00 H new ATOM 475 N ILE A 97 6.606 -1.078 6.902 1.00 0.00 N ATOM 476 CA ILE A 97 7.321 -1.129 5.645 1.00 0.00 C ATOM 477 C ILE A 97 8.502 -2.083 5.754 1.00 0.00 C ATOM 478 O ILE A 97 9.208 -2.103 6.765 1.00 0.00 O ATOM 479 CB ILE A 97 7.881 0.258 5.255 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.782 1.299 5.262 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.542 0.207 3.870 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.281 2.676 5.010 1.00 0.00 C ATOM 0 H ILE A 97 7.202 -0.909 7.712 1.00 0.00 H new ATOM 0 HA ILE A 97 6.612 -1.465 4.888 1.00 0.00 H new ATOM 0 HB ILE A 97 8.634 0.536 5.993 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.042 1.043 4.504 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.273 1.274 6.225 1.00 0.00 H new ATOM 0 HG21 ILE A 97 8.929 1.193 3.615 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.361 -0.512 3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 97 7.805 -0.097 3.126 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.445 3.375 5.028 1.00 0.00 H new ATOM 0 HD12 ILE A 97 7.999 2.950 5.783 1.00 0.00 H new ATOM 0 HD13 ILE A 97 7.765 2.715 4.034 1.00 0.00 H new ATOM 494 N ASP A 98 8.701 -2.855 4.730 1.00 0.00 N ATOM 495 CA ASP A 98 9.849 -3.717 4.592 1.00 0.00 C ATOM 496 C ASP A 98 10.544 -3.319 3.294 1.00 0.00 C ATOM 497 O ASP A 98 10.167 -3.773 2.218 1.00 0.00 O ATOM 498 CB ASP A 98 9.409 -5.184 4.509 1.00 0.00 C ATOM 499 CG ASP A 98 10.560 -6.166 4.489 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.237 -6.298 3.460 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.769 -6.875 5.512 1.00 0.00 O ATOM 0 H ASP A 98 8.055 -2.909 3.942 1.00 0.00 H new ATOM 0 HA ASP A 98 10.514 -3.613 5.450 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.766 -5.409 5.360 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.809 -5.323 3.610 1.00 0.00 H new ATOM 506 N GLU A 99 11.489 -2.403 3.385 1.00 0.00 N ATOM 507 CA GLU A 99 12.202 -1.883 2.218 1.00 0.00 C ATOM 508 C GLU A 99 13.079 -2.936 1.553 1.00 0.00 C ATOM 509 O GLU A 99 13.470 -2.790 0.378 1.00 0.00 O ATOM 510 CB GLU A 99 13.009 -0.648 2.577 1.00 0.00 C ATOM 511 CG GLU A 99 14.007 -0.872 3.690 1.00 0.00 C ATOM 512 CD GLU A 99 14.762 0.370 4.036 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.200 1.240 4.729 1.00 0.00 O ATOM 514 OE2 GLU A 99 15.944 0.508 3.631 1.00 0.00 O ATOM 0 H GLU A 99 11.790 -1.993 4.269 1.00 0.00 H new ATOM 0 HA GLU A 99 11.444 -1.598 1.488 1.00 0.00 H new ATOM 0 HB2 GLU A 99 13.540 -0.302 1.690 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.325 0.149 2.870 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.485 -1.235 4.575 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.710 -1.650 3.393 1.00 0.00 H new ATOM 521 N GLU A 100 13.389 -3.979 2.304 1.00 0.00 N ATOM 522 CA GLU A 100 14.202 -5.065 1.825 1.00 0.00 C ATOM 523 C GLU A 100 13.477 -5.785 0.696 1.00 0.00 C ATOM 524 O GLU A 100 14.051 -6.070 -0.350 1.00 0.00 O ATOM 525 CB GLU A 100 14.505 -6.026 2.966 1.00 0.00 C ATOM 526 CG GLU A 100 15.526 -7.080 2.617 1.00 0.00 C ATOM 527 CD GLU A 100 16.851 -6.469 2.241 1.00 0.00 C ATOM 528 OE1 GLU A 100 17.554 -5.951 3.132 1.00 0.00 O ATOM 529 OE2 GLU A 100 17.210 -6.476 1.055 1.00 0.00 O ATOM 0 H GLU A 100 13.078 -4.089 3.269 1.00 0.00 H new ATOM 0 HA GLU A 100 15.145 -4.674 1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.863 -5.456 3.824 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.580 -6.516 3.272 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.662 -7.750 3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 100 15.156 -7.685 1.789 1.00 0.00 H new ATOM 536 N ASN A 101 12.220 -6.063 0.907 1.00 0.00 N ATOM 537 CA ASN A 101 11.400 -6.682 -0.121 1.00 0.00 C ATOM 538 C ASN A 101 10.740 -5.620 -0.955 1.00 0.00 C ATOM 539 O ASN A 101 10.280 -5.869 -2.074 1.00 0.00 O ATOM 540 CB ASN A 101 10.349 -7.611 0.498 1.00 0.00 C ATOM 541 CG ASN A 101 10.961 -8.841 1.146 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.093 -9.893 0.517 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.367 -8.720 2.374 1.00 0.00 N ATOM 0 H ASN A 101 11.731 -5.873 1.782 1.00 0.00 H new ATOM 0 HA ASN A 101 12.044 -7.287 -0.760 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.777 -7.059 1.244 1.00 0.00 H new ATOM 0 HB3 ASN A 101 9.647 -7.924 -0.275 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.810 -9.509 2.845 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.243 -7.836 2.867 1.00 0.00 H new ATOM 550 N GLY A 102 10.741 -4.422 -0.426 1.00 0.00 N ATOM 551 CA GLY A 102 10.108 -3.315 -1.073 1.00 0.00 C ATOM 552 C GLY A 102 8.631 -3.411 -0.914 1.00 0.00 C ATOM 553 O GLY A 102 7.879 -3.098 -1.817 1.00 0.00 O ATOM 0 H GLY A 102 11.182 -4.193 0.465 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.468 -2.379 -0.646 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.368 -3.304 -2.131 1.00 0.00 H new ATOM 557 N THR A 103 8.204 -3.849 0.233 1.00 0.00 N ATOM 558 CA THR A 103 6.826 -4.048 0.474 1.00 0.00 C ATOM 559 C THR A 103 6.393 -3.266 1.675 1.00 0.00 C ATOM 560 O THR A 103 7.205 -2.919 2.522 1.00 0.00 O ATOM 561 CB THR A 103 6.505 -5.554 0.659 1.00 0.00 C ATOM 562 OG1 THR A 103 7.302 -6.114 1.734 1.00 0.00 O ATOM 563 CG2 THR A 103 6.801 -6.325 -0.616 1.00 0.00 C ATOM 0 H THR A 103 8.810 -4.075 1.021 1.00 0.00 H new ATOM 0 HA THR A 103 6.272 -3.692 -0.395 1.00 0.00 H new ATOM 0 HB THR A 103 5.446 -5.640 0.901 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.087 -7.064 1.840 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.569 -7.379 -0.466 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.191 -5.932 -1.429 1.00 0.00 H new ATOM 0 HG23 THR A 103 7.856 -6.218 -0.869 1.00 0.00 H new ATOM 571 N ALA A 104 5.152 -2.956 1.728 1.00 0.00 N ATOM 572 CA ALA A 104 4.604 -2.277 2.844 1.00 0.00 C ATOM 573 C ALA A 104 3.268 -2.868 3.196 1.00 0.00 C ATOM 574 O ALA A 104 2.481 -3.244 2.316 1.00 0.00 O ATOM 575 CB ALA A 104 4.483 -0.796 2.560 1.00 0.00 C ATOM 0 H ALA A 104 4.479 -3.168 0.991 1.00 0.00 H new ATOM 0 HA ALA A 104 5.273 -2.399 3.696 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.060 -0.292 3.429 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.470 -0.385 2.347 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.832 -0.643 1.699 1.00 0.00 H new ATOM 581 N ALA A 105 3.029 -2.979 4.458 1.00 0.00 N ATOM 582 CA ALA A 105 1.794 -3.466 4.954 1.00 0.00 C ATOM 583 C ALA A 105 0.896 -2.299 5.110 1.00 0.00 C ATOM 584 O ALA A 105 1.230 -1.337 5.799 1.00 0.00 O ATOM 585 CB ALA A 105 1.981 -4.180 6.265 1.00 0.00 C ATOM 0 H ALA A 105 3.700 -2.729 5.184 1.00 0.00 H new ATOM 0 HA ALA A 105 1.365 -4.191 4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 105 1.017 -4.543 6.622 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.658 -5.023 6.127 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.403 -3.492 6.997 1.00 0.00 H new ATOM 591 N ILE A 106 -0.201 -2.351 4.456 1.00 0.00 N ATOM 592 CA ILE A 106 -1.113 -1.253 4.431 1.00 0.00 C ATOM 593 C ILE A 106 -2.498 -1.692 4.834 1.00 0.00 C ATOM 594 O ILE A 106 -2.842 -2.867 4.721 1.00 0.00 O ATOM 595 CB ILE A 106 -1.122 -0.554 3.027 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.379 -1.540 1.887 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.151 0.225 2.769 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.828 -1.824 1.616 1.00 0.00 C ATOM 0 H ILE A 106 -0.503 -3.161 3.914 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.772 -0.518 5.160 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.952 0.152 3.052 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.923 -1.149 0.977 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.876 -2.479 2.117 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.099 0.691 1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.266 0.996 3.531 1.00 0.00 H new ATOM 0 HG23 ILE A 106 1.005 -0.451 2.805 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.912 -2.533 0.792 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.289 -2.248 2.508 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.337 -0.897 1.351 1.00 0.00 H new ATOM 610 N THR A 107 -3.258 -0.775 5.329 1.00 0.00 N ATOM 611 CA THR A 107 -4.618 -1.020 5.694 1.00 0.00 C ATOM 612 C THR A 107 -5.530 -0.076 4.922 1.00 0.00 C ATOM 613 O THR A 107 -5.374 1.142 4.990 1.00 0.00 O ATOM 614 CB THR A 107 -4.817 -0.871 7.217 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.984 -1.834 7.879 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.268 -1.108 7.618 1.00 0.00 C ATOM 0 H THR A 107 -2.950 0.183 5.495 1.00 0.00 H new ATOM 0 HA THR A 107 -4.877 -2.047 5.434 1.00 0.00 H new ATOM 0 HB THR A 107 -4.550 0.145 7.506 1.00 0.00 H new ATOM 0 HG1 THR A 107 -4.097 -1.752 8.849 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.370 -0.995 8.697 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.908 -0.383 7.115 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.565 -2.116 7.329 1.00 0.00 H new ATOM 624 N PHE A 108 -6.430 -0.651 4.159 1.00 0.00 N ATOM 625 CA PHE A 108 -7.369 0.087 3.353 1.00 0.00 C ATOM 626 C PHE A 108 -8.337 0.841 4.226 1.00 0.00 C ATOM 627 O PHE A 108 -9.095 0.244 5.008 1.00 0.00 O ATOM 628 CB PHE A 108 -8.113 -0.843 2.412 1.00 0.00 C ATOM 629 CG PHE A 108 -7.226 -1.504 1.404 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.837 -0.817 0.272 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.784 -2.808 1.581 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.028 -1.407 -0.670 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.974 -3.407 0.643 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.594 -2.705 -0.488 1.00 0.00 C ATOM 0 H PHE A 108 -6.530 -1.663 4.081 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.813 0.808 2.753 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.620 -1.610 2.997 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.885 -0.278 1.890 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.173 0.199 0.124 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.078 -3.358 2.463 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.732 -0.856 -1.551 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.636 -4.422 0.789 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.959 -3.172 -1.227 1.00 0.00 H new ATOM 644 N ALA A 109 -8.316 2.131 4.081 1.00 0.00 N ATOM 645 CA ALA A 109 -9.107 3.014 4.878 1.00 0.00 C ATOM 646 C ALA A 109 -10.555 2.910 4.473 1.00 0.00 C ATOM 647 O ALA A 109 -10.888 2.942 3.285 1.00 0.00 O ATOM 648 CB ALA A 109 -8.603 4.433 4.732 1.00 0.00 C ATOM 0 H ALA A 109 -7.736 2.608 3.391 1.00 0.00 H new ATOM 0 HA ALA A 109 -9.023 2.729 5.927 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.211 5.100 5.343 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.565 4.486 5.061 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.669 4.737 3.687 1.00 0.00 H new ATOM 654 N GLY A 110 -11.399 2.738 5.436 1.00 0.00 N ATOM 655 CA GLY A 110 -12.794 2.593 5.175 1.00 0.00 C ATOM 656 C GLY A 110 -13.215 1.159 5.296 1.00 0.00 C ATOM 657 O GLY A 110 -14.276 0.861 5.816 1.00 0.00 O ATOM 0 H GLY A 110 -11.143 2.694 6.422 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.364 3.204 5.875 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.021 2.959 4.174 1.00 0.00 H new ATOM 661 N TYR A 111 -12.382 0.266 4.820 1.00 0.00 N ATOM 662 CA TYR A 111 -12.698 -1.151 4.863 1.00 0.00 C ATOM 663 C TYR A 111 -12.066 -1.816 6.061 1.00 0.00 C ATOM 664 O TYR A 111 -12.674 -2.669 6.693 1.00 0.00 O ATOM 665 CB TYR A 111 -12.248 -1.836 3.584 1.00 0.00 C ATOM 666 CG TYR A 111 -12.723 -1.118 2.369 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.975 -1.359 1.858 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.919 -0.175 1.745 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.426 -0.695 0.752 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.354 0.507 0.643 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.618 0.242 0.142 1.00 0.00 C ATOM 672 OH TYR A 111 -14.084 0.926 -0.959 1.00 0.00 O ATOM 0 H TYR A 111 -11.481 0.489 4.398 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.780 -1.248 4.953 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.160 -1.895 3.568 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.623 -2.859 3.570 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.614 -2.085 2.338 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.932 0.024 2.137 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.410 -0.903 0.358 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.721 1.243 0.169 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.507 0.738 -1.729 1.00 0.00 H new ATOM 682 N GLY A 112 -10.842 -1.435 6.369 1.00 0.00 N ATOM 683 CA GLY A 112 -10.149 -2.016 7.500 1.00 0.00 C ATOM 684 C GLY A 112 -9.297 -3.191 7.095 1.00 0.00 C ATOM 685 O GLY A 112 -8.584 -3.773 7.923 1.00 0.00 O ATOM 0 H GLY A 112 -10.311 -0.731 5.856 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.522 -1.258 7.970 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.876 -2.335 8.246 1.00 0.00 H new ATOM 689 N ASN A 113 -9.359 -3.531 5.819 1.00 0.00 N ATOM 690 CA ASN A 113 -8.600 -4.649 5.277 1.00 0.00 C ATOM 691 C ASN A 113 -7.152 -4.311 5.217 1.00 0.00 C ATOM 692 O ASN A 113 -6.793 -3.155 5.052 1.00 0.00 O ATOM 693 CB ASN A 113 -9.063 -5.049 3.884 1.00 0.00 C ATOM 694 CG ASN A 113 -10.401 -5.730 3.837 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.306 -5.445 4.628 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.532 -6.640 2.921 1.00 0.00 N ATOM 0 H ASN A 113 -9.933 -3.044 5.131 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.770 -5.491 5.948 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -9.103 -4.157 3.259 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.318 -5.712 3.445 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.409 -7.153 2.833 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.758 -6.843 2.289 1.00 0.00 H new ATOM 703 N ALA A 114 -6.327 -5.292 5.304 1.00 0.00 N ATOM 704 CA ALA A 114 -4.911 -5.067 5.327 1.00 0.00 C ATOM 705 C ALA A 114 -4.203 -6.095 4.507 1.00 0.00 C ATOM 706 O ALA A 114 -4.578 -7.276 4.516 1.00 0.00 O ATOM 707 CB ALA A 114 -4.389 -5.083 6.752 1.00 0.00 C ATOM 0 H ALA A 114 -6.604 -6.272 5.361 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.716 -4.084 4.898 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.313 -4.910 6.747 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.880 -4.299 7.328 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.599 -6.052 7.206 1.00 0.00 H new ATOM 713 N GLU A 115 -3.194 -5.671 3.810 1.00 0.00 N ATOM 714 CA GLU A 115 -2.413 -6.550 3.000 1.00 0.00 C ATOM 715 C GLU A 115 -1.007 -6.012 2.902 1.00 0.00 C ATOM 716 O GLU A 115 -0.766 -4.818 3.159 1.00 0.00 O ATOM 717 CB GLU A 115 -3.005 -6.701 1.595 1.00 0.00 C ATOM 718 CG GLU A 115 -3.008 -5.442 0.760 1.00 0.00 C ATOM 719 CD GLU A 115 -3.273 -5.756 -0.705 1.00 0.00 C ATOM 720 OE1 GLU A 115 -4.451 -5.909 -1.118 1.00 0.00 O ATOM 721 OE2 GLU A 115 -2.283 -5.906 -1.461 1.00 0.00 O ATOM 0 H GLU A 115 -2.888 -4.698 3.788 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.411 -7.535 3.467 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.445 -7.470 1.063 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.030 -7.060 1.687 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.770 -4.757 1.132 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.048 -4.935 0.858 1.00 0.00 H new ATOM 728 N VAL A 116 -0.090 -6.871 2.572 1.00 0.00 N ATOM 729 CA VAL A 116 1.264 -6.483 2.345 1.00 0.00 C ATOM 730 C VAL A 116 1.440 -6.345 0.854 1.00 0.00 C ATOM 731 O VAL A 116 1.362 -7.328 0.108 1.00 0.00 O ATOM 732 CB VAL A 116 2.254 -7.523 2.910 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.692 -7.076 2.696 1.00 0.00 C ATOM 734 CG2 VAL A 116 1.978 -7.760 4.387 1.00 0.00 C ATOM 0 H VAL A 116 -0.265 -7.869 2.452 1.00 0.00 H new ATOM 0 HA VAL A 116 1.474 -5.543 2.855 1.00 0.00 H new ATOM 0 HB VAL A 116 2.113 -8.461 2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.370 -7.826 3.103 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.881 -6.956 1.629 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.857 -6.125 3.202 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.682 -8.496 4.775 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.093 -6.824 4.933 1.00 0.00 H new ATOM 0 HG23 VAL A 116 0.961 -8.131 4.512 1.00 0.00 H new ATOM 744 N THR A 117 1.663 -5.164 0.430 1.00 0.00 N ATOM 745 CA THR A 117 1.716 -4.853 -0.958 1.00 0.00 C ATOM 746 C THR A 117 3.042 -4.173 -1.258 1.00 0.00 C ATOM 747 O THR A 117 3.573 -3.448 -0.413 1.00 0.00 O ATOM 748 CB THR A 117 0.499 -3.960 -1.369 1.00 0.00 C ATOM 749 OG1 THR A 117 0.405 -3.831 -2.790 1.00 0.00 O ATOM 750 CG2 THR A 117 0.585 -2.585 -0.749 1.00 0.00 C ATOM 0 H THR A 117 1.818 -4.364 1.043 1.00 0.00 H new ATOM 0 HA THR A 117 1.651 -5.768 -1.547 1.00 0.00 H new ATOM 0 HB THR A 117 -0.395 -4.459 -0.996 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.365 -3.269 -3.017 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.277 -1.993 -1.057 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.594 -2.676 0.337 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.500 -2.093 -1.080 1.00 0.00 H new ATOM 758 N PRO A 118 3.656 -4.469 -2.393 1.00 0.00 N ATOM 759 CA PRO A 118 4.911 -3.858 -2.760 1.00 0.00 C ATOM 760 C PRO A 118 4.745 -2.349 -2.948 1.00 0.00 C ATOM 761 O PRO A 118 3.682 -1.882 -3.377 1.00 0.00 O ATOM 762 CB PRO A 118 5.267 -4.533 -4.081 1.00 0.00 C ATOM 763 CG PRO A 118 3.965 -4.975 -4.627 1.00 0.00 C ATOM 764 CD PRO A 118 3.146 -5.362 -3.441 1.00 0.00 C ATOM 0 HA PRO A 118 5.682 -3.983 -2.000 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.769 -3.842 -4.758 1.00 0.00 H new ATOM 0 HB3 PRO A 118 5.941 -5.376 -3.928 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.485 -4.176 -5.192 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.091 -5.816 -5.309 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.081 -5.212 -3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.281 -6.412 -3.180 1.00 0.00 H new ATOM 772 N LEU A 119 5.778 -1.600 -2.621 1.00 0.00 N ATOM 773 CA LEU A 119 5.793 -0.131 -2.751 1.00 0.00 C ATOM 774 C LEU A 119 5.464 0.290 -4.178 1.00 0.00 C ATOM 775 O LEU A 119 4.963 1.379 -4.408 1.00 0.00 O ATOM 776 CB LEU A 119 7.152 0.465 -2.344 1.00 0.00 C ATOM 777 CG LEU A 119 7.721 0.021 -0.997 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.055 0.690 -0.741 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.757 0.322 0.125 1.00 0.00 C ATOM 0 H LEU A 119 6.648 -1.985 -2.252 1.00 0.00 H new ATOM 0 HA LEU A 119 5.031 0.255 -2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.878 0.217 -3.118 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.057 1.551 -2.332 1.00 0.00 H new ATOM 0 HG LEU A 119 7.871 -1.058 -1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.447 0.363 0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.756 0.417 -1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.923 1.772 -0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.187 -0.004 1.072 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.567 1.395 0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.820 -0.207 -0.049 1.00 0.00 H new ATOM 791 N LEU A 120 5.750 -0.589 -5.130 1.00 0.00 N ATOM 792 CA LEU A 120 5.453 -0.356 -6.538 1.00 0.00 C ATOM 793 C LEU A 120 3.935 -0.248 -6.767 1.00 0.00 C ATOM 794 O LEU A 120 3.479 0.360 -7.730 1.00 0.00 O ATOM 795 CB LEU A 120 6.092 -1.470 -7.407 1.00 0.00 C ATOM 796 CG LEU A 120 5.461 -2.874 -7.363 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.400 -3.019 -8.432 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.523 -3.950 -7.490 1.00 0.00 C ATOM 0 H LEU A 120 6.196 -1.488 -4.947 1.00 0.00 H new ATOM 0 HA LEU A 120 5.890 0.596 -6.840 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.082 -1.132 -8.443 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.137 -1.565 -7.113 1.00 0.00 H new ATOM 0 HG LEU A 120 4.978 -3.000 -6.394 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.968 -4.018 -8.382 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.618 -2.277 -8.271 1.00 0.00 H new ATOM 0 HD13 LEU A 120 4.849 -2.866 -9.413 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.052 -4.932 -7.456 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.049 -3.832 -8.438 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.233 -3.860 -6.668 1.00 0.00 H new ATOM 810 N ASN A 121 3.164 -0.827 -5.860 1.00 0.00 N ATOM 811 CA ASN A 121 1.709 -0.803 -5.945 1.00 0.00 C ATOM 812 C ASN A 121 1.136 0.337 -5.173 1.00 0.00 C ATOM 813 O ASN A 121 -0.059 0.616 -5.252 1.00 0.00 O ATOM 814 CB ASN A 121 1.095 -2.109 -5.470 1.00 0.00 C ATOM 815 CG ASN A 121 1.099 -3.180 -6.528 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.044 -2.897 -7.732 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.129 -4.400 -6.106 1.00 0.00 N ATOM 0 H ASN A 121 3.526 -1.325 -5.047 1.00 0.00 H new ATOM 0 HA ASN A 121 1.460 -0.671 -6.998 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.643 -2.466 -4.598 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.069 -1.926 -5.149 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.107 -5.171 -6.773 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.174 -4.593 -5.105 1.00 0.00 H new ATOM 824 N LEU A 122 1.971 0.972 -4.402 1.00 0.00 N ATOM 825 CA LEU A 122 1.567 2.128 -3.665 1.00 0.00 C ATOM 826 C LEU A 122 1.670 3.351 -4.532 1.00 0.00 C ATOM 827 O LEU A 122 2.696 3.612 -5.175 1.00 0.00 O ATOM 828 CB LEU A 122 2.390 2.295 -2.397 1.00 0.00 C ATOM 829 CG LEU A 122 2.296 1.149 -1.407 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.100 1.440 -0.166 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.857 0.876 -1.043 1.00 0.00 C ATOM 0 H LEU A 122 2.946 0.703 -4.269 1.00 0.00 H new ATOM 0 HA LEU A 122 0.528 1.994 -3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.435 2.427 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 122 2.076 3.211 -1.898 1.00 0.00 H new ATOM 0 HG LEU A 122 2.710 0.261 -1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 122 3.015 0.603 0.527 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.146 1.584 -0.436 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.721 2.344 0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.812 0.051 -0.332 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.420 1.767 -0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.298 0.612 -1.941 1.00 0.00 H new ATOM 843 N LYS A 123 0.606 4.055 -4.582 1.00 0.00 N ATOM 844 CA LYS A 123 0.478 5.257 -5.334 1.00 0.00 C ATOM 845 C LYS A 123 0.288 6.389 -4.374 1.00 0.00 C ATOM 846 O LYS A 123 -0.261 6.174 -3.281 1.00 0.00 O ATOM 847 CB LYS A 123 -0.777 5.176 -6.198 1.00 0.00 C ATOM 848 CG LYS A 123 -0.788 4.052 -7.203 1.00 0.00 C ATOM 849 CD LYS A 123 -2.169 3.884 -7.849 1.00 0.00 C ATOM 850 CE LYS A 123 -2.750 5.197 -8.393 1.00 0.00 C ATOM 851 NZ LYS A 123 -1.966 5.790 -9.505 1.00 0.00 N ATOM 0 H LYS A 123 -0.245 3.803 -4.078 1.00 0.00 H new ATOM 0 HA LYS A 123 1.362 5.402 -5.955 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.643 5.068 -5.545 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.895 6.120 -6.730 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.045 4.248 -7.977 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -0.500 3.122 -6.713 1.00 0.00 H new ATOM 0 HD2 LYS A 123 -2.096 3.163 -8.663 1.00 0.00 H new ATOM 0 HD3 LYS A 123 -2.858 3.467 -7.114 1.00 0.00 H new ATOM 0 HE2 LYS A 123 -3.769 5.017 -8.736 1.00 0.00 H new ATOM 0 HE3 LYS A 123 -2.811 5.920 -7.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 -2.360 6.721 -9.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 -0.975 5.900 -9.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 -2.013 5.165 -10.335 1.00 0.00 H new ATOM 865 N PRO A 124 0.729 7.592 -4.723 1.00 0.00 N ATOM 866 CA PRO A 124 0.408 8.774 -3.946 1.00 0.00 C ATOM 867 C PRO A 124 -1.103 8.979 -3.976 1.00 0.00 C ATOM 868 O PRO A 124 -1.782 8.505 -4.909 1.00 0.00 O ATOM 869 CB PRO A 124 1.112 9.911 -4.698 1.00 0.00 C ATOM 870 CG PRO A 124 1.398 9.371 -6.057 1.00 0.00 C ATOM 871 CD PRO A 124 1.586 7.897 -5.882 1.00 0.00 C ATOM 0 HA PRO A 124 0.718 8.714 -2.903 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.479 10.797 -4.753 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.031 10.207 -4.192 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.576 9.581 -6.742 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.291 9.831 -6.480 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.279 7.342 -6.769 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.629 7.642 -5.692 1.00 0.00 H new ATOM 879 N VAL A 125 -1.647 9.618 -2.974 1.00 0.00 N ATOM 880 CA VAL A 125 -3.072 9.845 -2.964 1.00 0.00 C ATOM 881 C VAL A 125 -3.417 10.930 -3.986 1.00 0.00 C ATOM 882 O VAL A 125 -3.243 12.139 -3.738 1.00 0.00 O ATOM 883 CB VAL A 125 -3.628 10.184 -1.552 1.00 0.00 C ATOM 884 CG1 VAL A 125 -5.136 10.320 -1.595 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.254 9.108 -0.548 1.00 0.00 C ATOM 0 H VAL A 125 -1.140 9.985 -2.169 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.562 8.913 -3.246 1.00 0.00 H new ATOM 0 HB VAL A 125 -3.185 11.130 -1.241 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.508 10.557 -0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -5.410 11.119 -2.284 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.576 9.382 -1.933 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.655 9.369 0.431 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.670 8.152 -0.867 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.169 9.029 -0.487 1.00 0.00 H new ATOM 895 N GLU A 126 -3.839 10.485 -5.159 1.00 0.00 N ATOM 896 CA GLU A 126 -4.132 11.362 -6.262 1.00 0.00 C ATOM 897 C GLU A 126 -5.472 12.081 -6.132 1.00 0.00 C ATOM 898 O GLU A 126 -6.471 11.719 -6.747 1.00 0.00 O ATOM 899 CB GLU A 126 -3.946 10.670 -7.627 1.00 0.00 C ATOM 900 CG GLU A 126 -4.681 9.345 -7.795 1.00 0.00 C ATOM 901 CD GLU A 126 -4.477 8.745 -9.167 1.00 0.00 C ATOM 902 OE1 GLU A 126 -3.451 8.078 -9.394 1.00 0.00 O ATOM 903 OE2 GLU A 126 -5.346 8.933 -10.055 1.00 0.00 O ATOM 0 H GLU A 126 -3.986 9.497 -5.365 1.00 0.00 H new ATOM 0 HA GLU A 126 -3.385 12.154 -6.216 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -4.279 11.352 -8.409 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -2.881 10.498 -7.786 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -4.334 8.641 -7.038 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -5.746 9.499 -7.623 1.00 0.00 H new ATOM 910 N GLU A 127 -5.484 13.035 -5.249 1.00 0.00 N ATOM 911 CA GLU A 127 -6.601 13.933 -5.051 1.00 0.00 C ATOM 912 C GLU A 127 -6.093 15.358 -5.240 1.00 0.00 C ATOM 913 O GLU A 127 -6.750 16.355 -4.915 1.00 0.00 O ATOM 914 CB GLU A 127 -7.232 13.725 -3.667 1.00 0.00 C ATOM 915 CG GLU A 127 -6.260 13.799 -2.498 1.00 0.00 C ATOM 916 CD GLU A 127 -6.958 13.650 -1.166 1.00 0.00 C ATOM 917 OE1 GLU A 127 -7.356 12.529 -0.792 1.00 0.00 O ATOM 918 OE2 GLU A 127 -7.127 14.663 -0.469 1.00 0.00 O ATOM 0 H GLU A 127 -4.699 13.222 -4.625 1.00 0.00 H new ATOM 0 HA GLU A 127 -7.388 13.731 -5.777 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -8.009 14.476 -3.522 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -7.723 12.752 -3.651 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -5.509 13.016 -2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -5.733 14.753 -2.526 1.00 0.00 H new ATOM 925 N GLY A 128 -4.930 15.416 -5.809 1.00 0.00 N ATOM 926 CA GLY A 128 -4.238 16.609 -6.085 1.00 0.00 C ATOM 927 C GLY A 128 -2.817 16.232 -6.264 1.00 0.00 C ATOM 928 O GLY A 128 -1.927 17.059 -6.098 1.00 0.00 O ATOM 929 OXT GLY A 128 -2.569 15.014 -6.478 1.00 0.00 O ATOM 0 H GLY A 128 -4.422 14.582 -6.104 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -4.630 17.087 -6.983 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -4.351 17.322 -5.269 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.721 -2.044 -0.910 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.163 -3.663 0.955 1.00 0.00 C HETATM 936 N DA2 A1129 -15.294 -6.623 3.717 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.973 -6.768 2.314 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.422 -5.468 1.749 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.529 -5.402 0.240 1.00 0.00 C HETATM 940 CD DA2 A1129 -14.056 -4.089 -0.301 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.667 -3.845 0.033 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.859 -3.050 -0.616 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.259 -2.385 -1.666 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.636 -2.920 -0.207 1.00 0.00 N HETATM 945 C DA2 A1129 -13.976 -7.882 2.165 1.00 0.00 C HETATM 946 O DA2 A1129 -14.261 -8.870 1.469 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.930 -7.816 2.808 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.082 -2.936 -2.506 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.942 -6.208 -0.200 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.565 -5.564 -0.057 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.178 -4.075 -1.384 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.674 -3.286 0.100 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.962 -4.628 2.186 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -13.377 -5.362 2.041 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.340 -4.314 0.660 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.819 -2.965 1.718 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.977 -4.267 1.357 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.357 -1.275 -0.228 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.878 -2.624 -1.286 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.238 -1.573 -1.746 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.288 -4.335 0.843 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -15.675 -7.413 4.237 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -15.139 -5.731 4.186 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.876 -7.008 1.753 1.00 0.00 H new