USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 90 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 91 HIS : no HD1:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0.00453 USER MOD Single : A 75 THR OG1 : rot -79:sc= -0.403 USER MOD Single : A 78 ASN : amide:sc= -0.402 X(o=-0.4,f=0) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0.0526 USER MOD Single : A 106 THR OG1 : rot 180:sc= 0.00555 USER MOD Single : A 107 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 LYS NZ :NH3+ -148:sc= -0.483 (180deg=-1.54!) USER MOD Single : A 110 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 111 SER OG : rot -133:sc= -0.0227 USER MOD Single : A 119 ASN : amide:sc= 0.0436 X(o=0.044,f=0) USER MOD Single : A 120 SER OG : rot 180:sc= -0.869 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 17.561 -10.474 0.437 1.00 0.00 N ATOM 2 CA LEU A 71 17.948 -10.844 -0.919 1.00 0.00 C ATOM 3 C LEU A 71 18.397 -9.617 -1.708 1.00 0.00 C ATOM 4 O LEU A 71 17.971 -8.498 -1.425 1.00 0.00 O ATOM 5 CB LEU A 71 16.782 -11.532 -1.636 1.00 0.00 C ATOM 6 CG LEU A 71 17.142 -12.835 -2.351 1.00 0.00 C ATOM 7 CD1 LEU A 71 16.030 -13.861 -2.187 1.00 0.00 C ATOM 8 CD2 LEU A 71 17.416 -12.576 -3.825 1.00 0.00 C ATOM 0 HA LEU A 71 18.785 -11.539 -0.856 1.00 0.00 H new ATOM 0 HB2 LEU A 71 15.998 -11.739 -0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 71 16.363 -10.838 -2.365 1.00 0.00 H new ATOM 0 HG LEU A 71 18.048 -13.236 -1.897 1.00 0.00 H new ATOM 0 HD11 LEU A 71 16.305 -14.781 -2.703 1.00 0.00 H new ATOM 0 HD12 LEU A 71 15.881 -14.070 -1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 71 15.107 -13.468 -2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 71 17.671 -13.514 -4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 71 16.527 -12.151 -4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 71 18.247 -11.877 -3.923 1.00 0.00 H new ATOM 20 N SER A 72 19.260 -9.832 -2.694 1.00 0.00 N ATOM 21 CA SER A 72 19.763 -8.740 -3.520 1.00 0.00 C ATOM 22 C SER A 72 18.945 -8.609 -4.802 1.00 0.00 C ATOM 23 O SER A 72 18.775 -9.575 -5.543 1.00 0.00 O ATOM 24 CB SER A 72 21.240 -8.964 -3.860 1.00 0.00 C ATOM 25 OG SER A 72 21.784 -10.032 -3.105 1.00 0.00 O ATOM 0 H SER A 72 19.626 -10.751 -2.941 1.00 0.00 H new ATOM 0 HA SER A 72 19.668 -7.814 -2.953 1.00 0.00 H new ATOM 0 HB2 SER A 72 21.342 -9.178 -4.924 1.00 0.00 H new ATOM 0 HB3 SER A 72 21.803 -8.052 -3.663 1.00 0.00 H new ATOM 0 HG SER A 72 22.727 -10.154 -3.343 1.00 0.00 H new ATOM 31 N CYS A 73 18.440 -7.405 -5.055 1.00 0.00 N ATOM 32 CA CYS A 73 17.640 -7.150 -6.248 1.00 0.00 C ATOM 33 C CYS A 73 18.075 -5.858 -6.935 1.00 0.00 C ATOM 34 O CYS A 73 18.801 -5.050 -6.356 1.00 0.00 O ATOM 35 CB CYS A 73 16.154 -7.079 -5.885 1.00 0.00 C ATOM 36 SG CYS A 73 15.673 -5.578 -4.965 1.00 0.00 S ATOM 0 H CYS A 73 18.570 -6.593 -4.452 1.00 0.00 H new ATOM 0 HA CYS A 73 17.797 -7.975 -6.943 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.566 -7.133 -6.801 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.896 -7.954 -5.289 1.00 0.00 H new ATOM 41 N LEU A 74 17.624 -5.672 -8.170 1.00 0.00 N ATOM 42 CA LEU A 74 17.962 -4.479 -8.937 1.00 0.00 C ATOM 43 C LEU A 74 16.834 -3.455 -8.871 1.00 0.00 C ATOM 44 O LEU A 74 15.692 -3.748 -9.225 1.00 0.00 O ATOM 45 CB LEU A 74 18.247 -4.848 -10.395 1.00 0.00 C ATOM 46 CG LEU A 74 19.677 -5.309 -10.679 1.00 0.00 C ATOM 47 CD1 LEU A 74 19.792 -6.818 -10.524 1.00 0.00 C ATOM 48 CD2 LEU A 74 20.106 -4.880 -12.074 1.00 0.00 C ATOM 0 H LEU A 74 17.023 -6.333 -8.662 1.00 0.00 H new ATOM 0 HA LEU A 74 18.857 -4.037 -8.500 1.00 0.00 H new ATOM 0 HB2 LEU A 74 17.560 -5.640 -10.694 1.00 0.00 H new ATOM 0 HB3 LEU A 74 18.029 -3.983 -11.022 1.00 0.00 H new ATOM 0 HG LEU A 74 20.342 -4.839 -9.954 1.00 0.00 H new ATOM 0 HD11 LEU A 74 20.817 -7.128 -10.730 1.00 0.00 H new ATOM 0 HD12 LEU A 74 19.525 -7.101 -9.506 1.00 0.00 H new ATOM 0 HD13 LEU A 74 19.117 -7.308 -11.225 1.00 0.00 H new ATOM 0 HD21 LEU A 74 21.126 -5.216 -12.260 1.00 0.00 H new ATOM 0 HD22 LEU A 74 19.438 -5.323 -12.812 1.00 0.00 H new ATOM 0 HD23 LEU A 74 20.062 -3.794 -12.150 1.00 0.00 H new ATOM 60 N THR A 75 17.163 -2.250 -8.418 1.00 0.00 N ATOM 61 CA THR A 75 16.181 -1.179 -8.305 1.00 0.00 C ATOM 62 C THR A 75 15.684 -0.758 -9.685 1.00 0.00 C ATOM 63 O THR A 75 16.263 -1.141 -10.700 1.00 0.00 O ATOM 64 CB THR A 75 16.793 0.021 -7.578 1.00 0.00 C ATOM 65 OG1 THR A 75 18.033 0.382 -8.160 1.00 0.00 O ATOM 66 CG2 THR A 75 17.031 -0.233 -6.104 1.00 0.00 C ATOM 0 H THR A 75 18.104 -1.991 -8.123 1.00 0.00 H new ATOM 0 HA THR A 75 15.332 -1.548 -7.730 1.00 0.00 H new ATOM 0 HB THR A 75 16.063 0.825 -7.679 1.00 0.00 H new ATOM 0 HG1 THR A 75 18.734 -0.223 -7.838 1.00 0.00 H new ATOM 0 HG21 THR A 75 17.466 0.656 -5.647 1.00 0.00 H new ATOM 0 HG22 THR A 75 16.084 -0.465 -5.617 1.00 0.00 H new ATOM 0 HG23 THR A 75 17.715 -1.073 -5.985 1.00 0.00 H new ATOM 74 N PRO A 76 14.598 0.036 -9.748 1.00 0.00 N ATOM 75 CA PRO A 76 14.038 0.498 -11.021 1.00 0.00 C ATOM 76 C PRO A 76 15.099 1.121 -11.922 1.00 0.00 C ATOM 77 O PRO A 76 14.962 1.129 -13.145 1.00 0.00 O ATOM 78 CB PRO A 76 13.008 1.546 -10.594 1.00 0.00 C ATOM 79 CG PRO A 76 12.602 1.131 -9.223 1.00 0.00 C ATOM 80 CD PRO A 76 13.833 0.540 -8.591 1.00 0.00 C ATOM 0 HA PRO A 76 13.613 -0.318 -11.605 1.00 0.00 H new ATOM 0 HB2 PRO A 76 13.437 2.548 -10.595 1.00 0.00 H new ATOM 0 HB3 PRO A 76 12.155 1.564 -11.272 1.00 0.00 H new ATOM 0 HG2 PRO A 76 12.238 1.983 -8.648 1.00 0.00 H new ATOM 0 HG3 PRO A 76 11.793 0.402 -9.259 1.00 0.00 H new ATOM 0 HD2 PRO A 76 14.396 1.287 -8.031 1.00 0.00 H new ATOM 0 HD3 PRO A 76 13.583 -0.260 -7.894 1.00 0.00 H new ATOM 88 N ASP A 77 16.161 1.635 -11.308 1.00 0.00 N ATOM 89 CA ASP A 77 17.252 2.254 -12.054 1.00 0.00 C ATOM 90 C ASP A 77 18.369 1.246 -12.335 1.00 0.00 C ATOM 91 O ASP A 77 19.437 1.615 -12.824 1.00 0.00 O ATOM 92 CB ASP A 77 17.808 3.452 -11.280 1.00 0.00 C ATOM 93 CG ASP A 77 17.457 4.775 -11.933 1.00 0.00 C ATOM 94 OD1 ASP A 77 17.943 5.030 -13.055 1.00 0.00 O ATOM 95 OD2 ASP A 77 16.696 5.555 -11.322 1.00 0.00 O ATOM 0 H ASP A 77 16.289 1.635 -10.296 1.00 0.00 H new ATOM 0 HA ASP A 77 16.856 2.598 -13.009 1.00 0.00 H new ATOM 0 HB2 ASP A 77 17.417 3.437 -10.263 1.00 0.00 H new ATOM 0 HB3 ASP A 77 18.892 3.362 -11.206 1.00 0.00 H new ATOM 100 N ASN A 78 18.117 -0.024 -12.020 1.00 0.00 N ATOM 101 CA ASN A 78 19.096 -1.083 -12.238 1.00 0.00 C ATOM 102 C ASN A 78 20.327 -0.885 -11.359 1.00 0.00 C ATOM 103 O ASN A 78 21.455 -1.125 -11.788 1.00 0.00 O ATOM 104 CB ASN A 78 19.506 -1.144 -13.711 1.00 0.00 C ATOM 105 CG ASN A 78 18.391 -1.656 -14.601 1.00 0.00 C ATOM 106 OD1 ASN A 78 18.450 -2.777 -15.106 1.00 0.00 O ATOM 107 ND2 ASN A 78 17.365 -0.836 -14.795 1.00 0.00 N ATOM 0 H ASN A 78 17.239 -0.343 -11.611 1.00 0.00 H new ATOM 0 HA ASN A 78 18.628 -2.028 -11.963 1.00 0.00 H new ATOM 0 HB2 ASN A 78 19.805 -0.150 -14.043 1.00 0.00 H new ATOM 0 HB3 ASN A 78 20.377 -1.791 -13.816 1.00 0.00 H new ATOM 0 HD21 ASN A 78 16.584 -1.127 -15.383 1.00 0.00 H new ATOM 0 HD22 ASN A 78 17.358 0.085 -14.356 1.00 0.00 H new ATOM 114 N LYS A 79 20.099 -0.456 -10.123 1.00 0.00 N ATOM 115 CA LYS A 79 21.187 -0.237 -9.179 1.00 0.00 C ATOM 116 C LYS A 79 21.192 -1.331 -8.113 1.00 0.00 C ATOM 117 O LYS A 79 20.142 -1.683 -7.574 1.00 0.00 O ATOM 118 CB LYS A 79 21.056 1.138 -8.520 1.00 0.00 C ATOM 119 CG LYS A 79 21.712 2.257 -9.312 1.00 0.00 C ATOM 120 CD LYS A 79 23.060 2.644 -8.723 1.00 0.00 C ATOM 121 CE LYS A 79 22.962 3.917 -7.897 1.00 0.00 C ATOM 122 NZ LYS A 79 24.244 4.231 -7.208 1.00 0.00 N ATOM 0 H LYS A 79 19.171 -0.253 -9.752 1.00 0.00 H new ATOM 0 HA LYS A 79 22.129 -0.273 -9.725 1.00 0.00 H new ATOM 0 HB2 LYS A 79 19.999 1.369 -8.388 1.00 0.00 H new ATOM 0 HB3 LYS A 79 21.501 1.099 -7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 79 21.844 1.942 -10.347 1.00 0.00 H new ATOM 0 HG3 LYS A 79 21.056 3.128 -9.324 1.00 0.00 H new ATOM 0 HD2 LYS A 79 23.432 1.832 -8.099 1.00 0.00 H new ATOM 0 HD3 LYS A 79 23.783 2.785 -9.527 1.00 0.00 H new ATOM 0 HE2 LYS A 79 22.684 4.749 -8.544 1.00 0.00 H new ATOM 0 HE3 LYS A 79 22.169 3.810 -7.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 24.136 5.106 -6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 24.497 3.448 -6.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 24.996 4.359 -7.915 1.00 0.00 H new ATOM 136 N PRO A 80 22.373 -1.891 -7.795 1.00 0.00 N ATOM 137 CA PRO A 80 22.492 -2.954 -6.792 1.00 0.00 C ATOM 138 C PRO A 80 21.809 -2.595 -5.479 1.00 0.00 C ATOM 139 O PRO A 80 22.089 -1.553 -4.884 1.00 0.00 O ATOM 140 CB PRO A 80 24.001 -3.087 -6.591 1.00 0.00 C ATOM 141 CG PRO A 80 24.598 -2.611 -7.871 1.00 0.00 C ATOM 142 CD PRO A 80 23.678 -1.540 -8.389 1.00 0.00 C ATOM 0 HA PRO A 80 22.009 -3.875 -7.118 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.342 -2.487 -5.748 1.00 0.00 H new ATOM 0 HB3 PRO A 80 24.283 -4.119 -6.382 1.00 0.00 H new ATOM 0 HG2 PRO A 80 25.602 -2.218 -7.710 1.00 0.00 H new ATOM 0 HG3 PRO A 80 24.687 -3.428 -8.587 1.00 0.00 H new ATOM 0 HD2 PRO A 80 24.005 -0.547 -8.082 1.00 0.00 H new ATOM 0 HD3 PRO A 80 23.636 -1.539 -9.478 1.00 0.00 H new ATOM 150 N GLY A 81 20.909 -3.464 -5.031 1.00 0.00 N ATOM 151 CA GLY A 81 20.199 -3.223 -3.789 1.00 0.00 C ATOM 152 C GLY A 81 19.740 -4.505 -3.124 1.00 0.00 C ATOM 153 O GLY A 81 20.273 -5.580 -3.398 1.00 0.00 O ATOM 0 H GLY A 81 20.659 -4.331 -5.506 1.00 0.00 H new ATOM 0 HA2 GLY A 81 20.846 -2.674 -3.105 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.334 -2.590 -3.986 1.00 0.00 H new ATOM 157 N LYS A 82 18.750 -4.392 -2.245 1.00 0.00 N ATOM 158 CA LYS A 82 18.219 -5.550 -1.538 1.00 0.00 C ATOM 159 C LYS A 82 16.694 -5.546 -1.558 1.00 0.00 C ATOM 160 O LYS A 82 16.070 -4.489 -1.636 1.00 0.00 O ATOM 161 CB LYS A 82 18.721 -5.565 -0.091 1.00 0.00 C ATOM 162 CG LYS A 82 18.462 -4.267 0.656 1.00 0.00 C ATOM 163 CD LYS A 82 18.304 -4.507 2.149 1.00 0.00 C ATOM 164 CE LYS A 82 18.391 -3.208 2.936 1.00 0.00 C ATOM 165 NZ LYS A 82 19.751 -2.992 3.503 1.00 0.00 N ATOM 0 H LYS A 82 18.299 -3.509 -2.005 1.00 0.00 H new ATOM 0 HA LYS A 82 18.570 -6.448 -2.047 1.00 0.00 H new ATOM 0 HB2 LYS A 82 18.240 -6.384 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 82 19.792 -5.768 -0.089 1.00 0.00 H new ATOM 0 HG2 LYS A 82 19.286 -3.575 0.483 1.00 0.00 H new ATOM 0 HG3 LYS A 82 17.561 -3.794 0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 82 17.344 -4.987 2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 82 19.078 -5.194 2.492 1.00 0.00 H new ATOM 0 HE2 LYS A 82 18.132 -2.372 2.286 1.00 0.00 H new ATOM 0 HE3 LYS A 82 17.659 -3.223 3.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 19.768 -2.097 4.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 19.989 -3.777 4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 20.447 -2.952 2.731 1.00 0.00 H new ATOM 179 N CYS A 83 16.100 -6.732 -1.484 1.00 0.00 N ATOM 180 CA CYS A 83 14.647 -6.861 -1.494 1.00 0.00 C ATOM 181 C CYS A 83 14.136 -7.296 -0.124 1.00 0.00 C ATOM 182 O CYS A 83 14.608 -8.283 0.441 1.00 0.00 O ATOM 183 CB CYS A 83 14.207 -7.864 -2.564 1.00 0.00 C ATOM 184 SG CYS A 83 12.423 -8.241 -2.549 1.00 0.00 S ATOM 0 H CYS A 83 16.602 -7.618 -1.416 1.00 0.00 H new ATOM 0 HA CYS A 83 14.219 -5.886 -1.730 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.476 -7.472 -3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.764 -8.791 -2.427 1.00 0.00 H new ATOM 189 N VAL A 84 13.166 -6.553 0.398 1.00 0.00 N ATOM 190 CA VAL A 84 12.584 -6.857 1.700 1.00 0.00 C ATOM 191 C VAL A 84 11.062 -6.783 1.647 1.00 0.00 C ATOM 192 O VAL A 84 10.494 -6.121 0.778 1.00 0.00 O ATOM 193 CB VAL A 84 13.098 -5.895 2.788 1.00 0.00 C ATOM 194 CG1 VAL A 84 14.504 -6.281 3.223 1.00 0.00 C ATOM 195 CG2 VAL A 84 13.063 -4.458 2.290 1.00 0.00 C ATOM 0 H VAL A 84 12.766 -5.735 -0.061 1.00 0.00 H new ATOM 0 HA VAL A 84 12.890 -7.872 1.955 1.00 0.00 H new ATOM 0 HB VAL A 84 12.441 -5.972 3.654 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.850 -5.590 3.992 1.00 0.00 H new ATOM 0 HG12 VAL A 84 14.496 -7.295 3.624 1.00 0.00 H new ATOM 0 HG13 VAL A 84 15.176 -6.235 2.366 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.430 -3.793 3.072 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.695 -4.363 1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 84 12.039 -4.187 2.034 1.00 0.00 H new ATOM 205 N ASN A 85 10.407 -7.468 2.580 1.00 0.00 N ATOM 206 CA ASN A 85 8.947 -7.484 2.638 1.00 0.00 C ATOM 207 C ASN A 85 8.383 -6.065 2.674 1.00 0.00 C ATOM 208 O ASN A 85 9.125 -5.088 2.571 1.00 0.00 O ATOM 209 CB ASN A 85 8.476 -8.265 3.866 1.00 0.00 C ATOM 210 CG ASN A 85 7.946 -9.640 3.507 1.00 0.00 C ATOM 211 OD1 ASN A 85 8.653 -10.456 2.914 1.00 0.00 O ATOM 212 ND2 ASN A 85 6.694 -9.904 3.862 1.00 0.00 N ATOM 0 H ASN A 85 10.863 -8.020 3.307 1.00 0.00 H new ATOM 0 HA ASN A 85 8.578 -7.975 1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 85 9.304 -8.369 4.567 1.00 0.00 H new ATOM 0 HB3 ASN A 85 7.696 -7.700 4.376 1.00 0.00 H new ATOM 0 HD21 ASN A 85 6.283 -10.812 3.645 1.00 0.00 H new ATOM 0 HD22 ASN A 85 6.143 -9.199 4.352 1.00 0.00 H new ATOM 219 N ILE A 86 7.066 -5.961 2.817 1.00 0.00 N ATOM 220 CA ILE A 86 6.403 -4.663 2.863 1.00 0.00 C ATOM 221 C ILE A 86 6.175 -4.211 4.308 1.00 0.00 C ATOM 222 O ILE A 86 5.289 -3.403 4.588 1.00 0.00 O ATOM 223 CB ILE A 86 5.061 -4.702 2.088 1.00 0.00 C ATOM 224 CG1 ILE A 86 4.796 -3.356 1.402 1.00 0.00 C ATOM 225 CG2 ILE A 86 3.898 -5.088 2.999 1.00 0.00 C ATOM 226 CD1 ILE A 86 4.451 -2.233 2.357 1.00 0.00 C ATOM 0 H ILE A 86 6.437 -6.759 2.903 1.00 0.00 H new ATOM 0 HA ILE A 86 7.058 -3.938 2.381 1.00 0.00 H new ATOM 0 HB ILE A 86 5.142 -5.471 1.320 1.00 0.00 H new ATOM 0 HG12 ILE A 86 5.679 -3.073 0.829 1.00 0.00 H new ATOM 0 HG13 ILE A 86 3.979 -3.477 0.691 1.00 0.00 H new ATOM 0 HG21 ILE A 86 2.974 -5.105 2.422 1.00 0.00 H new ATOM 0 HG22 ILE A 86 4.080 -6.076 3.422 1.00 0.00 H new ATOM 0 HG23 ILE A 86 3.809 -4.359 3.804 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.278 -1.316 1.793 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.550 -2.492 2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 86 5.276 -2.081 3.053 1.00 0.00 H new ATOM 238 N LYS A 87 6.985 -4.734 5.223 1.00 0.00 N ATOM 239 CA LYS A 87 6.876 -4.381 6.634 1.00 0.00 C ATOM 240 C LYS A 87 8.233 -4.480 7.324 1.00 0.00 C ATOM 241 O LYS A 87 8.313 -4.759 8.521 1.00 0.00 O ATOM 242 CB LYS A 87 5.859 -5.292 7.331 1.00 0.00 C ATOM 243 CG LYS A 87 4.512 -4.628 7.569 1.00 0.00 C ATOM 244 CD LYS A 87 3.477 -5.085 6.554 1.00 0.00 C ATOM 245 CE LYS A 87 2.076 -5.068 7.143 1.00 0.00 C ATOM 246 NZ LYS A 87 1.028 -5.142 6.087 1.00 0.00 N ATOM 0 H LYS A 87 7.725 -5.404 5.012 1.00 0.00 H new ATOM 0 HA LYS A 87 6.532 -3.349 6.703 1.00 0.00 H new ATOM 0 HB2 LYS A 87 5.712 -6.188 6.727 1.00 0.00 H new ATOM 0 HB3 LYS A 87 6.269 -5.616 8.287 1.00 0.00 H new ATOM 0 HG2 LYS A 87 4.163 -4.861 8.575 1.00 0.00 H new ATOM 0 HG3 LYS A 87 4.624 -3.545 7.513 1.00 0.00 H new ATOM 0 HD2 LYS A 87 3.513 -4.437 5.679 1.00 0.00 H new ATOM 0 HD3 LYS A 87 3.718 -6.092 6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 87 1.960 -5.907 7.829 1.00 0.00 H new ATOM 0 HE3 LYS A 87 1.939 -4.158 7.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 0.087 -5.128 6.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 1.122 -4.327 5.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 1.142 -6.022 5.545 1.00 0.00 H new ATOM 260 N LYS A 88 9.295 -4.253 6.560 1.00 0.00 N ATOM 261 CA LYS A 88 10.650 -4.317 7.097 1.00 0.00 C ATOM 262 C LYS A 88 11.457 -3.085 6.694 1.00 0.00 C ATOM 263 O LYS A 88 12.164 -2.501 7.515 1.00 0.00 O ATOM 264 CB LYS A 88 11.355 -5.583 6.605 1.00 0.00 C ATOM 265 CG LYS A 88 12.370 -6.138 7.593 1.00 0.00 C ATOM 266 CD LYS A 88 12.839 -7.526 7.190 1.00 0.00 C ATOM 267 CE LYS A 88 14.146 -7.472 6.413 1.00 0.00 C ATOM 268 NZ LYS A 88 15.242 -8.192 7.119 1.00 0.00 N ATOM 0 H LYS A 88 9.245 -4.023 5.568 1.00 0.00 H new ATOM 0 HA LYS A 88 10.581 -4.344 8.184 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.607 -6.348 6.397 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.859 -5.366 5.663 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.227 -5.466 7.652 1.00 0.00 H new ATOM 0 HG3 LYS A 88 11.927 -6.177 8.588 1.00 0.00 H new ATOM 0 HD2 LYS A 88 12.970 -8.139 8.081 1.00 0.00 H new ATOM 0 HD3 LYS A 88 12.073 -8.007 6.582 1.00 0.00 H new ATOM 0 HE2 LYS A 88 14.000 -7.911 5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 88 14.435 -6.432 6.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 16.115 -8.132 6.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 15.399 -7.757 8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 14.978 -9.190 7.243 1.00 0.00 H new ATOM 282 N CYS A 89 11.345 -2.696 5.428 1.00 0.00 N ATOM 283 CA CYS A 89 12.065 -1.533 4.921 1.00 0.00 C ATOM 284 C CYS A 89 11.552 -0.250 5.565 1.00 0.00 C ATOM 285 O CYS A 89 10.344 -0.046 5.691 1.00 0.00 O ATOM 286 CB CYS A 89 11.927 -1.443 3.400 1.00 0.00 C ATOM 287 SG CYS A 89 13.357 -0.677 2.569 1.00 0.00 S ATOM 0 H CYS A 89 10.764 -3.168 4.735 1.00 0.00 H new ATOM 0 HA CYS A 89 13.118 -1.651 5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 89 11.781 -2.446 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 89 11.031 -0.870 3.160 1.00 0.00 H new ATOM 292 N THR A 90 12.477 0.614 5.970 1.00 0.00 N ATOM 293 CA THR A 90 12.119 1.879 6.598 1.00 0.00 C ATOM 294 C THR A 90 11.450 2.813 5.595 1.00 0.00 C ATOM 295 O THR A 90 10.612 3.637 5.961 1.00 0.00 O ATOM 296 CB THR A 90 13.361 2.550 7.187 1.00 0.00 C ATOM 297 OG1 THR A 90 14.358 2.719 6.196 1.00 0.00 O ATOM 298 CG2 THR A 90 13.976 1.771 8.330 1.00 0.00 C ATOM 0 H THR A 90 13.481 0.460 5.874 1.00 0.00 H new ATOM 0 HA THR A 90 11.412 1.670 7.401 1.00 0.00 H new ATOM 0 HB THR A 90 13.017 3.512 7.567 1.00 0.00 H new ATOM 0 HG1 THR A 90 15.143 3.151 6.592 1.00 0.00 H new ATOM 0 HG21 THR A 90 14.852 2.302 8.702 1.00 0.00 H new ATOM 0 HG22 THR A 90 13.247 1.667 9.133 1.00 0.00 H new ATOM 0 HG23 THR A 90 14.272 0.783 7.979 1.00 0.00 H new ATOM 306 N HIS A 91 11.824 2.676 4.326 1.00 0.00 N ATOM 307 CA HIS A 91 11.259 3.507 3.268 1.00 0.00 C ATOM 308 C HIS A 91 9.739 3.382 3.237 1.00 0.00 C ATOM 309 O HIS A 91 9.028 4.371 3.070 1.00 0.00 O ATOM 310 CB HIS A 91 11.843 3.111 1.912 1.00 0.00 C ATOM 311 CG HIS A 91 13.316 3.357 1.798 1.00 0.00 C ATOM 312 ND1 HIS A 91 14.040 3.082 0.659 1.00 0.00 N ATOM 313 CD2 HIS A 91 14.201 3.857 2.693 1.00 0.00 C ATOM 314 CE1 HIS A 91 15.307 3.401 0.856 1.00 0.00 C ATOM 315 NE2 HIS A 91 15.431 3.874 2.082 1.00 0.00 N ATOM 0 H HIS A 91 12.515 1.998 4.006 1.00 0.00 H new ATOM 0 HA HIS A 91 11.518 4.545 3.476 1.00 0.00 H new ATOM 0 HB2 HIS A 91 11.645 2.054 1.735 1.00 0.00 H new ATOM 0 HB3 HIS A 91 11.329 3.667 1.128 1.00 0.00 H new ATOM 0 HD2 HIS A 91 13.981 4.182 3.699 1.00 0.00 H new ATOM 0 HE1 HIS A 91 16.105 3.293 0.136 1.00 0.00 H new ATOM 0 HE2 HIS A 91 16.299 4.199 2.507 1.00 0.00 H new ATOM 324 N LEU A 92 9.252 2.159 3.403 1.00 0.00 N ATOM 325 CA LEU A 92 7.818 1.900 3.397 1.00 0.00 C ATOM 326 C LEU A 92 7.125 2.665 4.519 1.00 0.00 C ATOM 327 O LEU A 92 6.041 3.216 4.332 1.00 0.00 O ATOM 328 CB LEU A 92 7.546 0.401 3.540 1.00 0.00 C ATOM 329 CG LEU A 92 7.350 -0.351 2.223 1.00 0.00 C ATOM 330 CD1 LEU A 92 6.092 0.130 1.516 1.00 0.00 C ATOM 331 CD2 LEU A 92 8.568 -0.180 1.327 1.00 0.00 C ATOM 0 H LEU A 92 9.830 1.330 3.544 1.00 0.00 H new ATOM 0 HA LEU A 92 7.416 2.243 2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 92 8.377 -0.053 4.080 1.00 0.00 H new ATOM 0 HB3 LEU A 92 6.655 0.266 4.154 1.00 0.00 H new ATOM 0 HG LEU A 92 7.233 -1.412 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 92 5.969 -0.416 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 92 5.226 -0.044 2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 92 6.178 1.196 1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 92 8.412 -0.721 0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 92 8.716 0.878 1.112 1.00 0.00 H new ATOM 0 HD23 LEU A 92 9.450 -0.574 1.832 1.00 0.00 H new ATOM 343 N ALA A 93 7.763 2.696 5.682 1.00 0.00 N ATOM 344 CA ALA A 93 7.214 3.396 6.837 1.00 0.00 C ATOM 345 C ALA A 93 7.140 4.896 6.580 1.00 0.00 C ATOM 346 O ALA A 93 6.222 5.572 7.047 1.00 0.00 O ATOM 347 CB ALA A 93 8.051 3.111 8.075 1.00 0.00 C ATOM 0 H ALA A 93 8.662 2.244 5.851 1.00 0.00 H new ATOM 0 HA ALA A 93 6.201 3.030 7.007 1.00 0.00 H new ATOM 0 HB1 ALA A 93 7.629 3.640 8.929 1.00 0.00 H new ATOM 0 HB2 ALA A 93 8.051 2.040 8.276 1.00 0.00 H new ATOM 0 HB3 ALA A 93 9.074 3.449 7.908 1.00 0.00 H new ATOM 353 N GLU A 94 8.112 5.411 5.834 1.00 0.00 N ATOM 354 CA GLU A 94 8.158 6.832 5.512 1.00 0.00 C ATOM 355 C GLU A 94 7.008 7.218 4.589 1.00 0.00 C ATOM 356 O GLU A 94 6.359 8.246 4.785 1.00 0.00 O ATOM 357 CB GLU A 94 9.499 7.186 4.863 1.00 0.00 C ATOM 358 CG GLU A 94 10.240 8.309 5.572 1.00 0.00 C ATOM 359 CD GLU A 94 10.381 9.550 4.712 1.00 0.00 C ATOM 360 OE1 GLU A 94 9.555 9.734 3.795 1.00 0.00 O ATOM 361 OE2 GLU A 94 11.319 10.338 4.958 1.00 0.00 O ATOM 0 H GLU A 94 8.879 4.865 5.441 1.00 0.00 H new ATOM 0 HA GLU A 94 8.055 7.395 6.440 1.00 0.00 H new ATOM 0 HB2 GLU A 94 10.131 6.298 4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 94 9.327 7.474 3.826 1.00 0.00 H new ATOM 0 HG2 GLU A 94 9.711 8.566 6.490 1.00 0.00 H new ATOM 0 HG3 GLU A 94 11.230 7.959 5.863 1.00 0.00 H new ATOM 368 N ILE A 95 6.762 6.386 3.585 1.00 0.00 N ATOM 369 CA ILE A 95 5.688 6.636 2.632 1.00 0.00 C ATOM 370 C ILE A 95 4.325 6.542 3.312 1.00 0.00 C ATOM 371 O ILE A 95 3.398 7.275 2.970 1.00 0.00 O ATOM 372 CB ILE A 95 5.735 5.643 1.453 1.00 0.00 C ATOM 373 CG1 ILE A 95 7.117 5.667 0.794 1.00 0.00 C ATOM 374 CG2 ILE A 95 4.653 5.969 0.435 1.00 0.00 C ATOM 375 CD1 ILE A 95 7.447 6.985 0.130 1.00 0.00 C ATOM 0 H ILE A 95 7.292 5.532 3.409 1.00 0.00 H new ATOM 0 HA ILE A 95 5.833 7.645 2.247 1.00 0.00 H new ATOM 0 HB ILE A 95 5.551 4.640 1.838 1.00 0.00 H new ATOM 0 HG12 ILE A 95 7.874 5.450 1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 95 7.170 4.872 0.051 1.00 0.00 H new ATOM 0 HG21 ILE A 95 4.703 5.257 -0.389 1.00 0.00 H new ATOM 0 HG22 ILE A 95 3.675 5.905 0.911 1.00 0.00 H new ATOM 0 HG23 ILE A 95 4.805 6.978 0.053 1.00 0.00 H new ATOM 0 HD11 ILE A 95 8.440 6.929 -0.315 1.00 0.00 H new ATOM 0 HD12 ILE A 95 6.712 7.195 -0.647 1.00 0.00 H new ATOM 0 HD13 ILE A 95 7.427 7.782 0.873 1.00 0.00 H new ATOM 387 N GLU A 96 4.217 5.637 4.276 1.00 0.00 N ATOM 388 CA GLU A 96 2.970 5.446 5.009 1.00 0.00 C ATOM 389 C GLU A 96 2.638 6.678 5.846 1.00 0.00 C ATOM 390 O GLU A 96 1.470 6.994 6.068 1.00 0.00 O ATOM 391 CB GLU A 96 3.067 4.214 5.910 1.00 0.00 C ATOM 392 CG GLU A 96 1.774 3.418 5.995 1.00 0.00 C ATOM 393 CD GLU A 96 1.455 2.974 7.408 1.00 0.00 C ATOM 394 OE1 GLU A 96 2.270 2.232 7.996 1.00 0.00 O ATOM 395 OE2 GLU A 96 0.389 3.367 7.927 1.00 0.00 O ATOM 0 H GLU A 96 4.977 5.023 4.569 1.00 0.00 H new ATOM 0 HA GLU A 96 2.170 5.295 4.284 1.00 0.00 H new ATOM 0 HB2 GLU A 96 3.860 3.565 5.539 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.356 4.529 6.913 1.00 0.00 H new ATOM 0 HG2 GLU A 96 0.952 4.025 5.615 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.848 2.542 5.351 1.00 0.00 H new ATOM 402 N GLU A 97 3.675 7.370 6.307 1.00 0.00 N ATOM 403 CA GLU A 97 3.495 8.568 7.118 1.00 0.00 C ATOM 404 C GLU A 97 3.149 9.770 6.244 1.00 0.00 C ATOM 405 O GLU A 97 2.430 10.673 6.672 1.00 0.00 O ATOM 406 CB GLU A 97 4.762 8.856 7.928 1.00 0.00 C ATOM 407 CG GLU A 97 4.668 8.420 9.381 1.00 0.00 C ATOM 408 CD GLU A 97 4.810 6.920 9.550 1.00 0.00 C ATOM 409 OE1 GLU A 97 3.802 6.205 9.370 1.00 0.00 O ATOM 410 OE2 GLU A 97 5.928 6.461 9.862 1.00 0.00 O ATOM 0 H GLU A 97 4.649 7.121 6.133 1.00 0.00 H new ATOM 0 HA GLU A 97 2.667 8.392 7.804 1.00 0.00 H new ATOM 0 HB2 GLU A 97 5.606 8.349 7.459 1.00 0.00 H new ATOM 0 HB3 GLU A 97 4.972 9.925 7.891 1.00 0.00 H new ATOM 0 HG2 GLU A 97 5.445 8.922 9.958 1.00 0.00 H new ATOM 0 HG3 GLU A 97 3.710 8.739 9.791 1.00 0.00 H new ATOM 417 N ASP A 98 3.664 9.773 5.020 1.00 0.00 N ATOM 418 CA ASP A 98 3.409 10.865 4.087 1.00 0.00 C ATOM 419 C ASP A 98 3.187 10.331 2.673 1.00 0.00 C ATOM 420 O ASP A 98 3.932 10.663 1.750 1.00 0.00 O ATOM 421 CB ASP A 98 4.575 11.857 4.098 1.00 0.00 C ATOM 422 CG ASP A 98 4.366 12.984 5.091 1.00 0.00 C ATOM 423 OD1 ASP A 98 3.348 13.697 4.973 1.00 0.00 O ATOM 424 OD2 ASP A 98 5.222 13.153 5.985 1.00 0.00 O ATOM 0 H ASP A 98 4.260 9.032 4.650 1.00 0.00 H new ATOM 0 HA ASP A 98 2.503 11.380 4.406 1.00 0.00 H new ATOM 0 HB2 ASP A 98 5.496 11.328 4.342 1.00 0.00 H new ATOM 0 HB3 ASP A 98 4.702 12.275 3.099 1.00 0.00 H new ATOM 429 N PRO A 99 2.152 9.494 2.484 1.00 0.00 N ATOM 430 CA PRO A 99 1.835 8.916 1.175 1.00 0.00 C ATOM 431 C PRO A 99 1.265 9.948 0.208 1.00 0.00 C ATOM 432 O PRO A 99 0.059 10.198 0.192 1.00 0.00 O ATOM 433 CB PRO A 99 0.786 7.851 1.502 1.00 0.00 C ATOM 434 CG PRO A 99 0.138 8.336 2.753 1.00 0.00 C ATOM 435 CD PRO A 99 1.212 9.047 3.528 1.00 0.00 C ATOM 0 HA PRO A 99 2.721 8.522 0.678 1.00 0.00 H new ATOM 0 HB2 PRO A 99 0.061 7.747 0.694 1.00 0.00 H new ATOM 0 HB3 PRO A 99 1.245 6.873 1.646 1.00 0.00 H new ATOM 0 HG2 PRO A 99 -0.690 9.008 2.528 1.00 0.00 H new ATOM 0 HG3 PRO A 99 -0.272 7.505 3.327 1.00 0.00 H new ATOM 0 HD2 PRO A 99 0.809 9.888 4.092 1.00 0.00 H new ATOM 0 HD3 PRO A 99 1.695 8.384 4.246 1.00 0.00 H new ATOM 443 N ILE A 100 2.137 10.543 -0.596 1.00 0.00 N ATOM 444 CA ILE A 100 1.721 11.549 -1.566 1.00 0.00 C ATOM 445 C ILE A 100 2.589 11.497 -2.818 1.00 0.00 C ATOM 446 O ILE A 100 3.599 10.792 -2.858 1.00 0.00 O ATOM 447 CB ILE A 100 1.785 12.968 -0.970 1.00 0.00 C ATOM 448 CG1 ILE A 100 3.119 13.185 -0.253 1.00 0.00 C ATOM 449 CG2 ILE A 100 0.621 13.194 -0.016 1.00 0.00 C ATOM 450 CD1 ILE A 100 4.290 13.361 -1.197 1.00 0.00 C ATOM 0 H ILE A 100 3.138 10.346 -0.596 1.00 0.00 H new ATOM 0 HA ILE A 100 0.689 11.322 -1.832 1.00 0.00 H new ATOM 0 HB ILE A 100 1.710 13.691 -1.782 1.00 0.00 H new ATOM 0 HG12 ILE A 100 3.041 14.066 0.385 1.00 0.00 H new ATOM 0 HG13 ILE A 100 3.314 12.335 0.401 1.00 0.00 H new ATOM 0 HG21 ILE A 100 0.680 14.201 0.397 1.00 0.00 H new ATOM 0 HG22 ILE A 100 -0.319 13.077 -0.555 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.668 12.466 0.794 1.00 0.00 H new ATOM 0 HD11 ILE A 100 5.203 13.510 -0.620 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.394 12.471 -1.817 1.00 0.00 H new ATOM 0 HD13 ILE A 100 4.117 14.229 -1.834 1.00 0.00 H new ATOM 462 N GLY A 101 2.193 12.250 -3.840 1.00 0.00 N ATOM 463 CA GLY A 101 2.947 12.273 -5.080 1.00 0.00 C ATOM 464 C GLY A 101 2.713 11.038 -5.925 1.00 0.00 C ATOM 465 O GLY A 101 3.116 9.936 -5.552 1.00 0.00 O ATOM 0 H GLY A 101 1.364 12.844 -3.831 1.00 0.00 H new ATOM 0 HA2 GLY A 101 2.671 13.159 -5.653 1.00 0.00 H new ATOM 0 HA3 GLY A 101 4.010 12.358 -4.854 1.00 0.00 H new ATOM 469 N GLU A 102 2.059 11.219 -7.068 1.00 0.00 N ATOM 470 CA GLU A 102 1.771 10.109 -7.969 1.00 0.00 C ATOM 471 C GLU A 102 3.061 9.449 -8.445 1.00 0.00 C ATOM 472 O GLU A 102 3.100 8.241 -8.686 1.00 0.00 O ATOM 473 CB GLU A 102 0.959 10.597 -9.171 1.00 0.00 C ATOM 474 CG GLU A 102 -0.510 10.829 -8.859 1.00 0.00 C ATOM 475 CD GLU A 102 -1.057 12.075 -9.526 1.00 0.00 C ATOM 476 OE1 GLU A 102 -0.783 13.185 -9.025 1.00 0.00 O ATOM 477 OE2 GLU A 102 -1.760 11.941 -10.550 1.00 0.00 O ATOM 0 H GLU A 102 1.718 12.124 -7.392 1.00 0.00 H new ATOM 0 HA GLU A 102 1.186 9.370 -7.421 1.00 0.00 H new ATOM 0 HB2 GLU A 102 1.394 11.526 -9.540 1.00 0.00 H new ATOM 0 HB3 GLU A 102 1.040 9.865 -9.975 1.00 0.00 H new ATOM 0 HG2 GLU A 102 -1.088 9.964 -9.184 1.00 0.00 H new ATOM 0 HG3 GLU A 102 -0.640 10.912 -7.780 1.00 0.00 H new ATOM 484 N ASP A 103 4.115 10.248 -8.578 1.00 0.00 N ATOM 485 CA ASP A 103 5.407 9.739 -9.024 1.00 0.00 C ATOM 486 C ASP A 103 5.966 8.726 -8.031 1.00 0.00 C ATOM 487 O ASP A 103 6.654 7.780 -8.413 1.00 0.00 O ATOM 488 CB ASP A 103 6.397 10.892 -9.206 1.00 0.00 C ATOM 489 CG ASP A 103 7.691 10.445 -9.855 1.00 0.00 C ATOM 490 OD1 ASP A 103 7.629 9.818 -10.933 1.00 0.00 O ATOM 491 OD2 ASP A 103 8.769 10.724 -9.286 1.00 0.00 O ATOM 0 H ASP A 103 4.100 11.249 -8.384 1.00 0.00 H new ATOM 0 HA ASP A 103 5.261 9.239 -9.981 1.00 0.00 H new ATOM 0 HB2 ASP A 103 5.937 11.669 -9.816 1.00 0.00 H new ATOM 0 HB3 ASP A 103 6.615 11.337 -8.235 1.00 0.00 H new ATOM 496 N GLU A 104 5.664 8.931 -6.753 1.00 0.00 N ATOM 497 CA GLU A 104 6.136 8.034 -5.704 1.00 0.00 C ATOM 498 C GLU A 104 5.415 6.692 -5.771 1.00 0.00 C ATOM 499 O GLU A 104 5.995 5.649 -5.465 1.00 0.00 O ATOM 500 CB GLU A 104 5.928 8.671 -4.328 1.00 0.00 C ATOM 501 CG GLU A 104 7.108 9.507 -3.860 1.00 0.00 C ATOM 502 CD GLU A 104 6.805 10.992 -3.855 1.00 0.00 C ATOM 503 OE1 GLU A 104 6.202 11.478 -4.835 1.00 0.00 O ATOM 504 OE2 GLU A 104 7.171 11.672 -2.872 1.00 0.00 O ATOM 0 H GLU A 104 5.095 9.709 -6.419 1.00 0.00 H new ATOM 0 HA GLU A 104 7.201 7.861 -5.859 1.00 0.00 H new ATOM 0 HB2 GLU A 104 5.038 9.299 -4.358 1.00 0.00 H new ATOM 0 HB3 GLU A 104 5.738 7.884 -3.598 1.00 0.00 H new ATOM 0 HG2 GLU A 104 7.394 9.195 -2.856 1.00 0.00 H new ATOM 0 HG3 GLU A 104 7.963 9.317 -4.508 1.00 0.00 H new ATOM 511 N THR A 105 4.149 6.727 -6.172 1.00 0.00 N ATOM 512 CA THR A 105 3.349 5.512 -6.279 1.00 0.00 C ATOM 513 C THR A 105 3.810 4.659 -7.454 1.00 0.00 C ATOM 514 O THR A 105 3.805 3.429 -7.383 1.00 0.00 O ATOM 515 CB THR A 105 1.869 5.865 -6.438 1.00 0.00 C ATOM 516 OG1 THR A 105 1.604 7.157 -5.921 1.00 0.00 O ATOM 517 CG2 THR A 105 0.944 4.893 -5.739 1.00 0.00 C ATOM 0 H THR A 105 3.655 7.582 -6.428 1.00 0.00 H new ATOM 0 HA THR A 105 3.482 4.936 -5.363 1.00 0.00 H new ATOM 0 HB THR A 105 1.674 5.820 -7.510 1.00 0.00 H new ATOM 0 HG1 THR A 105 0.653 7.366 -6.033 1.00 0.00 H new ATOM 0 HG21 THR A 105 -0.090 5.201 -5.891 1.00 0.00 H new ATOM 0 HG22 THR A 105 1.089 3.894 -6.149 1.00 0.00 H new ATOM 0 HG23 THR A 105 1.166 4.883 -4.672 1.00 0.00 H new ATOM 525 N THR A 106 4.211 5.319 -8.535 1.00 0.00 N ATOM 526 CA THR A 106 4.677 4.622 -9.727 1.00 0.00 C ATOM 527 C THR A 106 6.016 3.938 -9.467 1.00 0.00 C ATOM 528 O THR A 106 6.294 2.867 -10.007 1.00 0.00 O ATOM 529 CB THR A 106 4.810 5.599 -10.897 1.00 0.00 C ATOM 530 OG1 THR A 106 3.769 6.558 -10.868 1.00 0.00 O ATOM 531 CG2 THR A 106 4.773 4.920 -12.250 1.00 0.00 C ATOM 0 H THR A 106 4.223 6.336 -8.610 1.00 0.00 H new ATOM 0 HA THR A 106 3.941 3.859 -9.982 1.00 0.00 H new ATOM 0 HB THR A 106 5.785 6.070 -10.772 1.00 0.00 H new ATOM 0 HG1 THR A 106 3.872 7.175 -11.622 1.00 0.00 H new ATOM 0 HG21 THR A 106 4.872 5.669 -13.036 1.00 0.00 H new ATOM 0 HG22 THR A 106 5.595 4.207 -12.322 1.00 0.00 H new ATOM 0 HG23 THR A 106 3.825 4.394 -12.367 1.00 0.00 H new ATOM 539 N TYR A 107 6.841 4.564 -8.634 1.00 0.00 N ATOM 540 CA TYR A 107 8.150 4.016 -8.300 1.00 0.00 C ATOM 541 C TYR A 107 8.010 2.769 -7.435 1.00 0.00 C ATOM 542 O TYR A 107 8.809 1.837 -7.535 1.00 0.00 O ATOM 543 CB TYR A 107 8.996 5.066 -7.574 1.00 0.00 C ATOM 544 CG TYR A 107 9.968 5.790 -8.479 1.00 0.00 C ATOM 545 CD1 TYR A 107 11.079 5.140 -8.999 1.00 0.00 C ATOM 546 CD2 TYR A 107 9.772 7.126 -8.811 1.00 0.00 C ATOM 547 CE1 TYR A 107 11.970 5.800 -9.825 1.00 0.00 C ATOM 548 CE2 TYR A 107 10.658 7.791 -9.636 1.00 0.00 C ATOM 549 CZ TYR A 107 11.755 7.124 -10.140 1.00 0.00 C ATOM 550 OH TYR A 107 12.639 7.784 -10.963 1.00 0.00 O ATOM 0 H TYR A 107 6.626 5.451 -8.178 1.00 0.00 H new ATOM 0 HA TYR A 107 8.650 3.738 -9.228 1.00 0.00 H new ATOM 0 HB2 TYR A 107 8.334 5.796 -7.108 1.00 0.00 H new ATOM 0 HB3 TYR A 107 9.552 4.581 -6.771 1.00 0.00 H new ATOM 0 HD1 TYR A 107 11.250 4.102 -8.754 1.00 0.00 H new ATOM 0 HD2 TYR A 107 8.914 7.652 -8.418 1.00 0.00 H new ATOM 0 HE1 TYR A 107 12.830 5.280 -10.221 1.00 0.00 H new ATOM 0 HE2 TYR A 107 10.492 8.829 -9.885 1.00 0.00 H new ATOM 0 HH TYR A 107 12.342 8.710 -11.086 1.00 0.00 H new ATOM 560 N LEU A 108 6.990 2.759 -6.582 1.00 0.00 N ATOM 561 CA LEU A 108 6.745 1.625 -5.697 1.00 0.00 C ATOM 562 C LEU A 108 6.287 0.406 -6.491 1.00 0.00 C ATOM 563 O LEU A 108 6.633 -0.728 -6.161 1.00 0.00 O ATOM 564 CB LEU A 108 5.696 1.992 -4.645 1.00 0.00 C ATOM 565 CG LEU A 108 6.028 1.550 -3.218 1.00 0.00 C ATOM 566 CD1 LEU A 108 6.835 2.622 -2.503 1.00 0.00 C ATOM 567 CD2 LEU A 108 4.754 1.236 -2.448 1.00 0.00 C ATOM 0 H LEU A 108 6.321 3.522 -6.485 1.00 0.00 H new ATOM 0 HA LEU A 108 7.680 1.376 -5.195 1.00 0.00 H new ATOM 0 HB2 LEU A 108 5.560 3.073 -4.652 1.00 0.00 H new ATOM 0 HB3 LEU A 108 4.743 1.549 -4.934 1.00 0.00 H new ATOM 0 HG LEU A 108 6.631 0.643 -3.269 1.00 0.00 H new ATOM 0 HD11 LEU A 108 7.062 2.291 -1.490 1.00 0.00 H new ATOM 0 HD12 LEU A 108 7.765 2.799 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 108 6.257 3.546 -2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 108 5.009 0.923 -1.435 1.00 0.00 H new ATOM 0 HD22 LEU A 108 4.126 2.126 -2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 108 4.214 0.434 -2.950 1.00 0.00 H new ATOM 579 N LYS A 109 5.509 0.649 -7.540 1.00 0.00 N ATOM 580 CA LYS A 109 5.005 -0.429 -8.384 1.00 0.00 C ATOM 581 C LYS A 109 6.127 -1.037 -9.218 1.00 0.00 C ATOM 582 O LYS A 109 6.097 -2.222 -9.546 1.00 0.00 O ATOM 583 CB LYS A 109 3.895 0.090 -9.300 1.00 0.00 C ATOM 584 CG LYS A 109 2.735 0.729 -8.552 1.00 0.00 C ATOM 585 CD LYS A 109 1.397 0.348 -9.164 1.00 0.00 C ATOM 586 CE LYS A 109 0.318 0.208 -8.103 1.00 0.00 C ATOM 587 NZ LYS A 109 0.743 -0.687 -6.993 1.00 0.00 N ATOM 0 H LYS A 109 5.214 1.582 -7.826 1.00 0.00 H new ATOM 0 HA LYS A 109 4.598 -1.205 -7.736 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.317 0.820 -9.990 1.00 0.00 H new ATOM 0 HB3 LYS A 109 3.517 -0.736 -9.902 1.00 0.00 H new ATOM 0 HG2 LYS A 109 2.760 0.418 -7.507 1.00 0.00 H new ATOM 0 HG3 LYS A 109 2.846 1.813 -8.565 1.00 0.00 H new ATOM 0 HD2 LYS A 109 1.099 1.105 -9.890 1.00 0.00 H new ATOM 0 HD3 LYS A 109 1.499 -0.592 -9.707 1.00 0.00 H new ATOM 0 HE2 LYS A 109 0.073 1.192 -7.702 1.00 0.00 H new ATOM 0 HE3 LYS A 109 -0.590 -0.186 -8.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 -0.086 -1.185 -6.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 1.430 -1.381 -7.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 1.183 -0.121 -6.240 1.00 0.00 H new ATOM 601 N ASN A 110 7.116 -0.216 -9.559 1.00 0.00 N ATOM 602 CA ASN A 110 8.249 -0.674 -10.356 1.00 0.00 C ATOM 603 C ASN A 110 9.290 -1.363 -9.477 1.00 0.00 C ATOM 604 O ASN A 110 10.010 -2.253 -9.931 1.00 0.00 O ATOM 605 CB ASN A 110 8.884 0.505 -11.099 1.00 0.00 C ATOM 606 CG ASN A 110 8.809 0.347 -12.604 1.00 0.00 C ATOM 607 OD1 ASN A 110 9.604 -0.376 -13.205 1.00 0.00 O ATOM 608 ND2 ASN A 110 7.850 1.025 -13.224 1.00 0.00 N ATOM 0 H ASN A 110 7.156 0.769 -9.296 1.00 0.00 H new ATOM 0 HA ASN A 110 7.883 -1.398 -11.084 1.00 0.00 H new ATOM 0 HB2 ASN A 110 8.382 1.427 -10.808 1.00 0.00 H new ATOM 0 HB3 ASN A 110 9.927 0.601 -10.798 1.00 0.00 H new ATOM 0 HD21 ASN A 110 7.751 0.958 -14.237 1.00 0.00 H new ATOM 0 HD22 ASN A 110 7.212 1.613 -12.687 1.00 0.00 H new ATOM 615 N SER A 111 9.365 -0.945 -8.216 1.00 0.00 N ATOM 616 CA SER A 111 10.317 -1.522 -7.275 1.00 0.00 C ATOM 617 C SER A 111 9.652 -2.593 -6.417 1.00 0.00 C ATOM 618 O SER A 111 9.932 -2.710 -5.223 1.00 0.00 O ATOM 619 CB SER A 111 10.906 -0.428 -6.382 1.00 0.00 C ATOM 620 OG SER A 111 12.003 -0.919 -5.629 1.00 0.00 O ATOM 0 H SER A 111 8.778 -0.209 -7.824 1.00 0.00 H new ATOM 0 HA SER A 111 11.120 -1.988 -7.846 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.230 0.412 -6.996 1.00 0.00 H new ATOM 0 HB3 SER A 111 10.137 -0.052 -5.707 1.00 0.00 H new ATOM 0 HG SER A 111 11.905 -0.646 -4.693 1.00 0.00 H new ATOM 626 N VAL A 112 8.773 -3.375 -7.034 1.00 0.00 N ATOM 627 CA VAL A 112 8.066 -4.437 -6.330 1.00 0.00 C ATOM 628 C VAL A 112 8.694 -5.797 -6.617 1.00 0.00 C ATOM 629 O VAL A 112 9.122 -6.073 -7.737 1.00 0.00 O ATOM 630 CB VAL A 112 6.574 -4.474 -6.718 1.00 0.00 C ATOM 631 CG1 VAL A 112 6.407 -4.796 -8.195 1.00 0.00 C ATOM 632 CG2 VAL A 112 5.823 -5.479 -5.857 1.00 0.00 C ATOM 0 H VAL A 112 8.533 -3.293 -8.022 1.00 0.00 H new ATOM 0 HA VAL A 112 8.147 -4.221 -5.265 1.00 0.00 H new ATOM 0 HB VAL A 112 6.150 -3.486 -6.539 1.00 0.00 H new ATOM 0 HG11 VAL A 112 5.346 -4.817 -8.445 1.00 0.00 H new ATOM 0 HG12 VAL A 112 6.906 -4.033 -8.792 1.00 0.00 H new ATOM 0 HG13 VAL A 112 6.849 -5.770 -8.407 1.00 0.00 H new ATOM 0 HG21 VAL A 112 4.772 -5.491 -6.145 1.00 0.00 H new ATOM 0 HG22 VAL A 112 6.250 -6.472 -6.000 1.00 0.00 H new ATOM 0 HG23 VAL A 112 5.908 -5.195 -4.808 1.00 0.00 H new ATOM 642 N CYS A 113 8.743 -6.643 -5.595 1.00 0.00 N ATOM 643 CA CYS A 113 9.316 -7.978 -5.731 1.00 0.00 C ATOM 644 C CYS A 113 8.232 -9.013 -6.022 1.00 0.00 C ATOM 645 O CYS A 113 8.278 -10.134 -5.515 1.00 0.00 O ATOM 646 CB CYS A 113 10.071 -8.361 -4.456 1.00 0.00 C ATOM 647 SG CYS A 113 11.830 -7.890 -4.459 1.00 0.00 S ATOM 0 H CYS A 113 8.393 -6.428 -4.661 1.00 0.00 H new ATOM 0 HA CYS A 113 10.011 -7.963 -6.570 1.00 0.00 H new ATOM 0 HB2 CYS A 113 9.582 -7.891 -3.603 1.00 0.00 H new ATOM 0 HB3 CYS A 113 9.995 -9.439 -4.312 1.00 0.00 H new ATOM 652 N ALA A 114 7.257 -8.631 -6.841 1.00 0.00 N ATOM 653 CA ALA A 114 6.165 -9.528 -7.196 1.00 0.00 C ATOM 654 C ALA A 114 5.237 -8.884 -8.221 1.00 0.00 C ATOM 655 O ALA A 114 5.424 -7.729 -8.604 1.00 0.00 O ATOM 656 CB ALA A 114 5.384 -9.927 -5.952 1.00 0.00 C ATOM 0 H ALA A 114 7.202 -7.707 -7.270 1.00 0.00 H new ATOM 0 HA ALA A 114 6.595 -10.424 -7.645 1.00 0.00 H new ATOM 0 HB1 ALA A 114 4.571 -10.597 -6.232 1.00 0.00 H new ATOM 0 HB2 ALA A 114 6.048 -10.435 -5.253 1.00 0.00 H new ATOM 0 HB3 ALA A 114 4.972 -9.035 -5.479 1.00 0.00 H new ATOM 710 N ASN A 119 3.125 -7.467 -1.259 1.00 0.00 N ATOM 711 CA ASN A 119 3.743 -7.619 0.054 1.00 0.00 C ATOM 712 C ASN A 119 5.258 -7.755 -0.068 1.00 0.00 C ATOM 713 O ASN A 119 5.904 -8.385 0.771 1.00 0.00 O ATOM 714 CB ASN A 119 3.164 -8.837 0.776 1.00 0.00 C ATOM 715 CG ASN A 119 1.943 -8.492 1.605 1.00 0.00 C ATOM 716 OD1 ASN A 119 1.792 -8.961 2.733 1.00 0.00 O ATOM 717 ND2 ASN A 119 1.064 -7.664 1.051 1.00 0.00 N ATOM 0 HA ASN A 119 3.524 -6.724 0.636 1.00 0.00 H new ATOM 0 HB2 ASN A 119 2.898 -9.598 0.042 1.00 0.00 H new ATOM 0 HB3 ASN A 119 3.928 -9.270 1.422 1.00 0.00 H new ATOM 0 HD21 ASN A 119 0.225 -7.394 1.564 1.00 0.00 H new ATOM 0 HD22 ASN A 119 1.229 -7.298 0.113 1.00 0.00 H new ATOM 724 N SER A 120 5.818 -7.159 -1.116 1.00 0.00 N ATOM 725 CA SER A 120 7.257 -7.210 -1.347 1.00 0.00 C ATOM 726 C SER A 120 7.734 -5.935 -2.032 1.00 0.00 C ATOM 727 O SER A 120 7.032 -5.369 -2.869 1.00 0.00 O ATOM 728 CB SER A 120 7.615 -8.429 -2.201 1.00 0.00 C ATOM 729 OG SER A 120 8.862 -8.975 -1.807 1.00 0.00 O ATOM 0 H SER A 120 5.297 -6.635 -1.819 1.00 0.00 H new ATOM 0 HA SER A 120 7.757 -7.296 -0.382 1.00 0.00 H new ATOM 0 HB2 SER A 120 6.836 -9.186 -2.106 1.00 0.00 H new ATOM 0 HB3 SER A 120 7.655 -8.143 -3.252 1.00 0.00 H new ATOM 0 HG SER A 120 9.069 -9.753 -2.365 1.00 0.00 H new ATOM 735 N VAL A 121 8.930 -5.484 -1.669 1.00 0.00 N ATOM 736 CA VAL A 121 9.494 -4.269 -2.247 1.00 0.00 C ATOM 737 C VAL A 121 11.010 -4.373 -2.373 1.00 0.00 C ATOM 738 O VAL A 121 11.641 -5.212 -1.729 1.00 0.00 O ATOM 739 CB VAL A 121 9.142 -3.032 -1.400 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.511 -1.753 -2.135 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.664 -3.035 -1.036 1.00 0.00 C ATOM 0 H VAL A 121 9.527 -5.940 -0.979 1.00 0.00 H new ATOM 0 HA VAL A 121 9.058 -4.157 -3.240 1.00 0.00 H new ATOM 0 HB VAL A 121 9.722 -3.074 -0.478 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.254 -0.892 -1.518 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.582 -1.746 -2.339 1.00 0.00 H new ATOM 0 HG13 VAL A 121 8.962 -1.703 -3.076 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.435 -2.153 -0.438 1.00 0.00 H new ATOM 0 HG22 VAL A 121 7.065 -3.021 -1.947 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.432 -3.933 -0.463 1.00 0.00 H new ATOM 751 N CYS A 122 11.590 -3.515 -3.206 1.00 0.00 N ATOM 752 CA CYS A 122 13.034 -3.509 -3.414 1.00 0.00 C ATOM 753 C CYS A 122 13.655 -2.239 -2.839 1.00 0.00 C ATOM 754 O CYS A 122 13.265 -1.128 -3.194 1.00 0.00 O ATOM 755 CB CYS A 122 13.356 -3.616 -4.907 1.00 0.00 C ATOM 756 SG CYS A 122 13.724 -5.309 -5.468 1.00 0.00 S ATOM 0 H CYS A 122 11.083 -2.815 -3.748 1.00 0.00 H new ATOM 0 HA CYS A 122 13.457 -4.370 -2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.512 -3.231 -5.478 1.00 0.00 H new ATOM 0 HB3 CYS A 122 14.210 -2.977 -5.130 1.00 0.00 H new ATOM 761 N CYS A 123 14.621 -2.416 -1.945 1.00 0.00 N ATOM 762 CA CYS A 123 15.298 -1.290 -1.315 1.00 0.00 C ATOM 763 C CYS A 123 16.782 -1.275 -1.676 1.00 0.00 C ATOM 764 O CYS A 123 17.512 -2.220 -1.375 1.00 0.00 O ATOM 765 CB CYS A 123 15.132 -1.358 0.204 1.00 0.00 C ATOM 766 SG CYS A 123 13.409 -1.588 0.754 1.00 0.00 S ATOM 0 H CYS A 123 14.953 -3.331 -1.640 1.00 0.00 H new ATOM 0 HA CYS A 123 14.844 -0.370 -1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 123 15.738 -2.179 0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.523 -0.440 0.643 1.00 0.00 H new ATOM 771 N GLY A 124 17.218 -0.200 -2.324 1.00 0.00 N ATOM 772 CA GLY A 124 18.611 -0.084 -2.716 1.00 0.00 C ATOM 773 C GLY A 124 19.264 1.171 -2.172 1.00 0.00 C ATOM 774 O GLY A 124 19.826 1.113 -1.059 1.00 0.00 O ATOM 775 OXT GLY A 124 19.215 2.212 -2.861 1.00 0.00 O ATOM 0 H GLY A 124 16.632 0.593 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.159 -0.957 -2.362 1.00 0.00 H new ATOM 0 HA3 GLY A 124 18.680 -0.084 -3.804 1.00 0.00 H new