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= -0.101 K(o=-0.1,f=-0.86) USER MOD Single : A 72 SER OG : rot 180:sc= 0.0591 USER MOD Single : A 75 THR OG1 : rot 150:sc= -0.698 USER MOD Single : A 78 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 158:sc= -0.0132 (180deg=-0.227) USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=-0.48) 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 USER MOD Single : A 106 THR OG1 : rot 74:sc= 0.869 USER MOD Single : A 107 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 ASN : amide:sc= -0.0205 X(o=-0.02,f=-0.46) USER MOD Single : A 111 SER OG : rot 180:sc= 0 USER MOD Single : A 119 ASN : amide:sc=-0.00306 K(o=-0.0031,f=-1.4!) USER MOD Single : A 120 SER OG : rot -144:sc= 0.125 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 16.731 -10.739 0.722 1.00 0.00 N ATOM 2 CA LEU A 71 17.190 -11.111 -0.612 1.00 0.00 C ATOM 3 C LEU A 71 17.751 -9.900 -1.351 1.00 0.00 C ATOM 4 O LEU A 71 17.360 -8.765 -1.086 1.00 0.00 O ATOM 5 CB LEU A 71 16.043 -11.732 -1.413 1.00 0.00 C ATOM 6 CG LEU A 71 16.277 -13.174 -1.869 1.00 0.00 C ATOM 7 CD1 LEU A 71 15.760 -14.153 -0.825 1.00 0.00 C ATOM 8 CD2 LEU A 71 15.609 -13.423 -3.213 1.00 0.00 C ATOM 0 HA LEU A 71 17.987 -11.847 -0.505 1.00 0.00 H new ATOM 0 HB2 LEU A 71 15.138 -11.701 -0.806 1.00 0.00 H new ATOM 0 HB3 LEU A 71 15.858 -11.115 -2.292 1.00 0.00 H new ATOM 0 HG LEU A 71 17.350 -13.330 -1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 71 15.934 -15.174 -1.165 1.00 0.00 H new ATOM 0 HD12 LEU A 71 16.283 -13.990 0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 71 14.691 -13.997 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 71 15.786 -14.453 -3.522 1.00 0.00 H new ATOM 0 HD22 LEU A 71 14.537 -13.250 -3.124 1.00 0.00 H new ATOM 0 HD23 LEU A 71 16.025 -12.745 -3.958 1.00 0.00 H new ATOM 20 N SER A 72 18.666 -10.150 -2.281 1.00 0.00 N ATOM 21 CA SER A 72 19.278 -9.081 -3.059 1.00 0.00 C ATOM 22 C SER A 72 18.423 -8.737 -4.274 1.00 0.00 C ATOM 23 O SER A 72 18.060 -9.614 -5.058 1.00 0.00 O ATOM 24 CB SER A 72 20.683 -9.486 -3.508 1.00 0.00 C ATOM 25 OG SER A 72 20.791 -10.894 -3.637 1.00 0.00 O ATOM 0 H SER A 72 19.000 -11.085 -2.514 1.00 0.00 H new ATOM 0 HA SER A 72 19.349 -8.198 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 72 20.914 -9.011 -4.462 1.00 0.00 H new ATOM 0 HB3 SER A 72 21.417 -9.126 -2.787 1.00 0.00 H new ATOM 0 HG SER A 72 21.698 -11.127 -3.927 1.00 0.00 H new ATOM 31 N CYS A 73 18.103 -7.456 -4.424 1.00 0.00 N ATOM 32 CA CYS A 73 17.288 -6.999 -5.545 1.00 0.00 C ATOM 33 C CYS A 73 17.997 -5.894 -6.323 1.00 0.00 C ATOM 34 O CYS A 73 18.851 -5.191 -5.784 1.00 0.00 O ATOM 35 CB CYS A 73 15.932 -6.497 -5.044 1.00 0.00 C ATOM 36 SG CYS A 73 14.842 -5.853 -6.355 1.00 0.00 S ATOM 0 H CYS A 73 18.395 -6.717 -3.785 1.00 0.00 H new ATOM 0 HA CYS A 73 17.131 -7.844 -6.215 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.422 -7.313 -4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 73 16.098 -5.712 -4.307 1.00 0.00 H new ATOM 41 N LEU A 74 17.633 -5.750 -7.593 1.00 0.00 N ATOM 42 CA LEU A 74 18.230 -4.733 -8.451 1.00 0.00 C ATOM 43 C LEU A 74 17.306 -3.528 -8.585 1.00 0.00 C ATOM 44 O LEU A 74 16.158 -3.657 -9.011 1.00 0.00 O ATOM 45 CB LEU A 74 18.535 -5.316 -9.833 1.00 0.00 C ATOM 46 CG LEU A 74 19.944 -5.886 -9.999 1.00 0.00 C ATOM 47 CD1 LEU A 74 20.019 -7.297 -9.437 1.00 0.00 C ATOM 48 CD2 LEU A 74 20.355 -5.871 -11.463 1.00 0.00 C ATOM 0 H LEU A 74 16.927 -6.326 -8.051 1.00 0.00 H new ATOM 0 HA LEU A 74 19.162 -4.404 -7.991 1.00 0.00 H new ATOM 0 HB2 LEU A 74 17.813 -6.105 -10.045 1.00 0.00 H new ATOM 0 HB3 LEU A 74 18.384 -4.537 -10.580 1.00 0.00 H new ATOM 0 HG LEU A 74 20.638 -5.258 -9.440 1.00 0.00 H new ATOM 0 HD11 LEU A 74 21.029 -7.686 -9.564 1.00 0.00 H new ATOM 0 HD12 LEU A 74 19.767 -7.280 -8.377 1.00 0.00 H new ATOM 0 HD13 LEU A 74 19.314 -7.938 -9.967 1.00 0.00 H new ATOM 0 HD21 LEU A 74 21.360 -6.280 -11.563 1.00 0.00 H new ATOM 0 HD22 LEU A 74 19.658 -6.476 -12.043 1.00 0.00 H new ATOM 0 HD23 LEU A 74 20.342 -4.846 -11.834 1.00 0.00 H new ATOM 60 N THR A 75 17.816 -2.355 -8.224 1.00 0.00 N ATOM 61 CA THR A 75 17.039 -1.124 -8.307 1.00 0.00 C ATOM 62 C THR A 75 16.718 -0.787 -9.762 1.00 0.00 C ATOM 63 O THR A 75 17.278 -1.387 -10.679 1.00 0.00 O ATOM 64 CB THR A 75 17.812 0.025 -7.656 1.00 0.00 C ATOM 65 OG1 THR A 75 19.009 0.289 -8.366 1.00 0.00 O ATOM 66 CG2 THR A 75 18.184 -0.247 -6.216 1.00 0.00 C ATOM 0 H THR A 75 18.765 -2.231 -7.871 1.00 0.00 H new ATOM 0 HA THR A 75 16.099 -1.268 -7.774 1.00 0.00 H new ATOM 0 HB THR A 75 17.138 0.881 -7.686 1.00 0.00 H new ATOM 0 HG1 THR A 75 19.236 1.239 -8.283 1.00 0.00 H new ATOM 0 HG21 THR A 75 18.730 0.606 -5.814 1.00 0.00 H new ATOM 0 HG22 THR A 75 17.279 -0.407 -5.630 1.00 0.00 H new ATOM 0 HG23 THR A 75 18.812 -1.136 -6.164 1.00 0.00 H new ATOM 74 N PRO A 76 15.809 0.176 -9.999 1.00 0.00 N ATOM 75 CA PRO A 76 15.427 0.577 -11.358 1.00 0.00 C ATOM 76 C PRO A 76 16.640 0.899 -12.222 1.00 0.00 C ATOM 77 O PRO A 76 16.605 0.751 -13.443 1.00 0.00 O ATOM 78 CB PRO A 76 14.575 1.828 -11.131 1.00 0.00 C ATOM 79 CG PRO A 76 14.018 1.659 -9.763 1.00 0.00 C ATOM 80 CD PRO A 76 15.081 0.948 -8.971 1.00 0.00 C ATOM 0 HA PRO A 76 14.902 -0.216 -11.891 1.00 0.00 H new ATOM 0 HB2 PRO A 76 15.175 2.735 -11.206 1.00 0.00 H new ATOM 0 HB3 PRO A 76 13.782 1.908 -11.875 1.00 0.00 H new ATOM 0 HG2 PRO A 76 13.778 2.624 -9.317 1.00 0.00 H new ATOM 0 HG3 PRO A 76 13.095 1.080 -9.786 1.00 0.00 H new ATOM 0 HD2 PRO A 76 15.736 1.650 -8.456 1.00 0.00 H new ATOM 0 HD3 PRO A 76 14.649 0.298 -8.210 1.00 0.00 H new ATOM 88 N ASP A 77 17.719 1.336 -11.577 1.00 0.00 N ATOM 89 CA ASP A 77 18.949 1.673 -12.283 1.00 0.00 C ATOM 90 C ASP A 77 19.895 0.472 -12.345 1.00 0.00 C ATOM 91 O ASP A 77 21.039 0.596 -12.782 1.00 0.00 O ATOM 92 CB ASP A 77 19.644 2.855 -11.601 1.00 0.00 C ATOM 93 CG ASP A 77 19.582 4.121 -12.435 1.00 0.00 C ATOM 94 OD1 ASP A 77 20.421 4.272 -13.348 1.00 0.00 O ATOM 95 OD2 ASP A 77 18.695 4.960 -12.173 1.00 0.00 O ATOM 0 H ASP A 77 17.765 1.465 -10.566 1.00 0.00 H new ATOM 0 HA ASP A 77 18.687 1.953 -13.303 1.00 0.00 H new ATOM 0 HB2 ASP A 77 19.178 3.038 -10.633 1.00 0.00 H new ATOM 0 HB3 ASP A 77 20.686 2.599 -11.410 1.00 0.00 H new ATOM 100 N ASN A 78 19.412 -0.690 -11.905 1.00 0.00 N ATOM 101 CA ASN A 78 20.212 -1.912 -11.912 1.00 0.00 C ATOM 102 C ASN A 78 21.368 -1.819 -10.923 1.00 0.00 C ATOM 103 O ASN A 78 22.475 -2.280 -11.201 1.00 0.00 O ATOM 104 CB ASN A 78 20.746 -2.195 -13.318 1.00 0.00 C ATOM 105 CG ASN A 78 19.643 -2.250 -14.356 1.00 0.00 C ATOM 106 OD1 ASN A 78 19.346 -1.254 -15.017 1.00 0.00 O ATOM 107 ND2 ASN A 78 19.028 -3.418 -14.505 1.00 0.00 N ATOM 0 H ASN A 78 18.468 -0.809 -11.538 1.00 0.00 H new ATOM 0 HA ASN A 78 19.566 -2.735 -11.606 1.00 0.00 H new ATOM 0 HB2 ASN A 78 21.462 -1.421 -13.594 1.00 0.00 H new ATOM 0 HB3 ASN A 78 21.285 -3.142 -13.315 1.00 0.00 H new ATOM 0 HD21 ASN A 78 18.277 -3.516 -15.189 1.00 0.00 H new ATOM 0 HD22 ASN A 78 19.307 -4.217 -13.936 1.00 0.00 H new ATOM 114 N LYS A 79 21.101 -1.233 -9.760 1.00 0.00 N ATOM 115 CA LYS A 79 22.118 -1.094 -8.725 1.00 0.00 C ATOM 116 C LYS A 79 21.874 -2.102 -7.604 1.00 0.00 C ATOM 117 O LYS A 79 20.749 -2.249 -7.129 1.00 0.00 O ATOM 118 CB LYS A 79 22.121 0.327 -8.161 1.00 0.00 C ATOM 119 CG LYS A 79 22.581 1.378 -9.160 1.00 0.00 C ATOM 120 CD LYS A 79 24.094 1.374 -9.312 1.00 0.00 C ATOM 121 CE LYS A 79 24.611 2.727 -9.773 1.00 0.00 C ATOM 122 NZ LYS A 79 24.398 2.935 -11.232 1.00 0.00 N ATOM 0 H LYS A 79 20.190 -0.847 -9.511 1.00 0.00 H new ATOM 0 HA LYS A 79 23.092 -1.292 -9.172 1.00 0.00 H new ATOM 0 HB2 LYS A 79 21.116 0.576 -7.821 1.00 0.00 H new ATOM 0 HB3 LYS A 79 22.771 0.360 -7.286 1.00 0.00 H new ATOM 0 HG2 LYS A 79 22.116 1.190 -10.128 1.00 0.00 H new ATOM 0 HG3 LYS A 79 22.249 2.363 -8.833 1.00 0.00 H new ATOM 0 HD2 LYS A 79 24.556 1.112 -8.360 1.00 0.00 H new ATOM 0 HD3 LYS A 79 24.387 0.608 -10.030 1.00 0.00 H new ATOM 0 HE2 LYS A 79 24.107 3.517 -9.216 1.00 0.00 H new ATOM 0 HE3 LYS A 79 25.674 2.806 -9.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 24.764 3.869 -11.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 24.900 2.196 -11.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 23.381 2.885 -11.445 1.00 0.00 H new ATOM 136 N PRO A 80 22.925 -2.820 -7.166 1.00 0.00 N ATOM 137 CA PRO A 80 22.804 -3.819 -6.101 1.00 0.00 C ATOM 138 C PRO A 80 22.093 -3.274 -4.867 1.00 0.00 C ATOM 139 O PRO A 80 22.479 -2.245 -4.316 1.00 0.00 O ATOM 140 CB PRO A 80 24.256 -4.166 -5.773 1.00 0.00 C ATOM 141 CG PRO A 80 25.006 -3.882 -7.027 1.00 0.00 C ATOM 142 CD PRO A 80 24.307 -2.719 -7.676 1.00 0.00 C ATOM 0 HA PRO A 80 22.207 -4.675 -6.414 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.629 -3.565 -4.944 1.00 0.00 H new ATOM 0 HB3 PRO A 80 24.357 -5.211 -5.480 1.00 0.00 H new ATOM 0 HG2 PRO A 80 26.047 -3.641 -6.812 1.00 0.00 H new ATOM 0 HG3 PRO A 80 25.009 -4.751 -7.685 1.00 0.00 H new ATOM 0 HD2 PRO A 80 24.768 -1.770 -7.402 1.00 0.00 H new ATOM 0 HD3 PRO A 80 24.340 -2.787 -8.763 1.00 0.00 H new ATOM 150 N GLY A 81 21.050 -3.979 -4.439 1.00 0.00 N ATOM 151 CA GLY A 81 20.296 -3.560 -3.273 1.00 0.00 C ATOM 152 C GLY A 81 19.748 -4.737 -2.489 1.00 0.00 C ATOM 153 O GLY A 81 20.244 -5.856 -2.613 1.00 0.00 O ATOM 0 H GLY A 81 20.714 -4.835 -4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 81 20.936 -2.961 -2.625 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.472 -2.920 -3.587 1.00 0.00 H new ATOM 157 N LYS A 82 18.723 -4.485 -1.684 1.00 0.00 N ATOM 158 CA LYS A 82 18.110 -5.537 -0.882 1.00 0.00 C ATOM 159 C LYS A 82 16.588 -5.479 -0.975 1.00 0.00 C ATOM 160 O LYS A 82 16.011 -4.415 -1.197 1.00 0.00 O ATOM 161 CB LYS A 82 18.551 -5.418 0.579 1.00 0.00 C ATOM 162 CG LYS A 82 18.242 -4.067 1.202 1.00 0.00 C ATOM 163 CD LYS A 82 16.897 -4.074 1.912 1.00 0.00 C ATOM 164 CE LYS A 82 16.992 -3.452 3.297 1.00 0.00 C ATOM 165 NZ LYS A 82 17.564 -2.077 3.250 1.00 0.00 N ATOM 0 H LYS A 82 18.300 -3.564 -1.569 1.00 0.00 H new ATOM 0 HA LYS A 82 18.441 -6.498 -1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 82 18.061 -6.198 1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 82 19.624 -5.600 0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 82 19.027 -3.804 1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 82 18.242 -3.300 0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 82 16.167 -3.526 1.316 1.00 0.00 H new ATOM 0 HD3 LYS A 82 16.535 -5.099 1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 82 16.000 -3.418 3.748 1.00 0.00 H new ATOM 0 HE3 LYS A 82 17.611 -4.081 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 17.281 -1.554 4.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 18.602 -2.134 3.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 17.209 -1.582 2.407 1.00 0.00 H new ATOM 179 N CYS A 83 15.948 -6.629 -0.806 1.00 0.00 N ATOM 180 CA CYS A 83 14.495 -6.715 -0.873 1.00 0.00 C ATOM 181 C CYS A 83 13.903 -7.035 0.496 1.00 0.00 C ATOM 182 O CYS A 83 14.323 -7.984 1.159 1.00 0.00 O ATOM 183 CB CYS A 83 14.071 -7.781 -1.885 1.00 0.00 C ATOM 184 SG CYS A 83 12.267 -7.977 -2.051 1.00 0.00 S ATOM 0 H CYS A 83 16.414 -7.517 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 83 14.115 -5.745 -1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.489 -7.528 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.504 -8.737 -1.591 1.00 0.00 H new ATOM 189 N VAL A 84 12.923 -6.240 0.909 1.00 0.00 N ATOM 190 CA VAL A 84 12.266 -6.436 2.196 1.00 0.00 C ATOM 191 C VAL A 84 10.772 -6.155 2.094 1.00 0.00 C ATOM 192 O VAL A 84 10.326 -5.434 1.201 1.00 0.00 O ATOM 193 CB VAL A 84 12.875 -5.528 3.281 1.00 0.00 C ATOM 194 CG1 VAL A 84 14.233 -6.053 3.719 1.00 0.00 C ATOM 195 CG2 VAL A 84 12.984 -4.095 2.782 1.00 0.00 C ATOM 0 H VAL A 84 12.565 -5.452 0.370 1.00 0.00 H new ATOM 0 HA VAL A 84 12.420 -7.478 2.477 1.00 0.00 H new ATOM 0 HB VAL A 84 12.213 -5.536 4.147 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.646 -5.398 4.486 1.00 0.00 H new ATOM 0 HG12 VAL A 84 14.121 -7.059 4.123 1.00 0.00 H new ATOM 0 HG13 VAL A 84 14.907 -6.079 2.862 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.416 -3.470 3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.622 -4.065 1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 84 11.992 -3.722 2.526 1.00 0.00 H new ATOM 205 N ASN A 85 10.000 -6.729 3.012 1.00 0.00 N ATOM 206 CA ASN A 85 8.553 -6.538 3.024 1.00 0.00 C ATOM 207 C ASN A 85 8.200 -5.054 3.062 1.00 0.00 C ATOM 208 O ASN A 85 9.083 -4.197 3.125 1.00 0.00 O ATOM 209 CB ASN A 85 7.932 -7.254 4.225 1.00 0.00 C ATOM 210 CG ASN A 85 7.541 -8.684 3.907 1.00 0.00 C ATOM 211 OD1 ASN A 85 8.117 -9.315 3.021 1.00 0.00 O ATOM 212 ND2 ASN A 85 6.556 -9.202 4.629 1.00 0.00 N ATOM 0 H ASN A 85 10.352 -7.330 3.757 1.00 0.00 H new ATOM 0 HA ASN A 85 8.148 -6.966 2.107 1.00 0.00 H new ATOM 0 HB2 ASN A 85 8.641 -7.250 5.053 1.00 0.00 H new ATOM 0 HB3 ASN A 85 7.051 -6.704 4.556 1.00 0.00 H new ATOM 0 HD21 ASN A 85 6.248 -10.160 4.459 1.00 0.00 H new ATOM 0 HD22 ASN A 85 6.106 -8.643 5.354 1.00 0.00 H new ATOM 219 N ILE A 86 6.905 -4.755 3.025 1.00 0.00 N ATOM 220 CA ILE A 86 6.440 -3.374 3.055 1.00 0.00 C ATOM 221 C ILE A 86 6.173 -2.914 4.488 1.00 0.00 C ATOM 222 O ILE A 86 5.125 -2.341 4.783 1.00 0.00 O ATOM 223 CB ILE A 86 5.163 -3.192 2.210 1.00 0.00 C ATOM 224 CG1 ILE A 86 4.774 -1.713 2.139 1.00 0.00 C ATOM 225 CG2 ILE A 86 4.022 -4.023 2.782 1.00 0.00 C ATOM 226 CD1 ILE A 86 5.062 -1.077 0.797 1.00 0.00 C ATOM 0 H ILE A 86 6.160 -5.450 2.974 1.00 0.00 H new ATOM 0 HA ILE A 86 7.233 -2.761 2.627 1.00 0.00 H new ATOM 0 HB ILE A 86 5.365 -3.541 1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.711 -1.614 2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 86 5.311 -1.167 2.914 1.00 0.00 H new ATOM 0 HG21 ILE A 86 3.129 -3.882 2.173 1.00 0.00 H new ATOM 0 HG22 ILE A 86 4.302 -5.077 2.778 1.00 0.00 H new ATOM 0 HG23 ILE A 86 3.818 -3.706 3.805 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.761 -0.029 0.819 1.00 0.00 H new ATOM 0 HD12 ILE A 86 6.129 -1.144 0.584 1.00 0.00 H new ATOM 0 HD13 ILE A 86 4.503 -1.599 0.020 1.00 0.00 H new ATOM 238 N LYS A 87 7.132 -3.172 5.369 1.00 0.00 N ATOM 239 CA LYS A 87 7.010 -2.787 6.770 1.00 0.00 C ATOM 240 C LYS A 87 8.338 -2.981 7.494 1.00 0.00 C ATOM 241 O LYS A 87 8.368 -3.331 8.674 1.00 0.00 O ATOM 242 CB LYS A 87 5.914 -3.605 7.455 1.00 0.00 C ATOM 243 CG LYS A 87 6.071 -5.107 7.272 1.00 0.00 C ATOM 244 CD LYS A 87 4.816 -5.733 6.684 1.00 0.00 C ATOM 245 CE LYS A 87 3.816 -6.103 7.767 1.00 0.00 C ATOM 246 NZ LYS A 87 2.602 -6.757 7.205 1.00 0.00 N ATOM 0 H LYS A 87 8.004 -3.647 5.138 1.00 0.00 H new ATOM 0 HA LYS A 87 6.739 -1.732 6.814 1.00 0.00 H new ATOM 0 HB2 LYS A 87 5.913 -3.375 8.521 1.00 0.00 H new ATOM 0 HB3 LYS A 87 4.944 -3.299 7.062 1.00 0.00 H new ATOM 0 HG2 LYS A 87 6.919 -5.308 6.618 1.00 0.00 H new ATOM 0 HG3 LYS A 87 6.293 -5.570 8.233 1.00 0.00 H new ATOM 0 HD2 LYS A 87 4.354 -5.036 5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 87 5.085 -6.624 6.116 1.00 0.00 H new ATOM 0 HE2 LYS A 87 4.290 -6.773 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 87 3.525 -5.206 8.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 1.946 -6.993 7.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 2.135 -6.108 6.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 2.876 -7.627 6.705 1.00 0.00 H new ATOM 260 N LYS A 88 9.432 -2.751 6.776 1.00 0.00 N ATOM 261 CA LYS A 88 10.766 -2.900 7.345 1.00 0.00 C ATOM 262 C LYS A 88 11.715 -1.840 6.793 1.00 0.00 C ATOM 263 O LYS A 88 12.466 -1.215 7.541 1.00 0.00 O ATOM 264 CB LYS A 88 11.315 -4.297 7.049 1.00 0.00 C ATOM 265 CG LYS A 88 12.485 -4.693 7.933 1.00 0.00 C ATOM 266 CD LYS A 88 12.964 -6.103 7.627 1.00 0.00 C ATOM 267 CE LYS A 88 14.265 -6.418 8.344 1.00 0.00 C ATOM 268 NZ LYS A 88 15.442 -6.301 7.438 1.00 0.00 N ATOM 0 H LYS A 88 9.421 -2.460 5.798 1.00 0.00 H new ATOM 0 HA LYS A 88 10.691 -2.767 8.424 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.514 -5.026 7.173 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.628 -4.341 6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.305 -3.990 7.789 1.00 0.00 H new ATOM 0 HG3 LYS A 88 12.189 -4.627 8.980 1.00 0.00 H new ATOM 0 HD2 LYS A 88 12.200 -6.821 7.926 1.00 0.00 H new ATOM 0 HD3 LYS A 88 13.104 -6.215 6.552 1.00 0.00 H new ATOM 0 HE2 LYS A 88 14.388 -5.739 9.188 1.00 0.00 H new ATOM 0 HE3 LYS A 88 14.220 -7.428 8.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 16.310 -6.524 7.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 15.338 -6.967 6.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 15.501 -5.330 7.069 1.00 0.00 H new ATOM 282 N CYS A 89 11.676 -1.644 5.477 1.00 0.00 N ATOM 283 CA CYS A 89 12.532 -0.658 4.829 1.00 0.00 C ATOM 284 C CYS A 89 12.267 0.739 5.380 1.00 0.00 C ATOM 285 O CYS A 89 11.160 1.263 5.263 1.00 0.00 O ATOM 286 CB CYS A 89 12.310 -0.674 3.316 1.00 0.00 C ATOM 287 SG CYS A 89 13.557 0.262 2.370 1.00 0.00 S ATOM 0 H CYS A 89 11.062 -2.154 4.842 1.00 0.00 H new ATOM 0 HA CYS A 89 13.569 -0.920 5.039 1.00 0.00 H new ATOM 0 HB2 CYS A 89 12.309 -1.708 2.971 1.00 0.00 H new ATOM 0 HB3 CYS A 89 11.323 -0.264 3.100 1.00 0.00 H new ATOM 292 N THR A 90 13.291 1.338 5.981 1.00 0.00 N ATOM 293 CA THR A 90 13.167 2.674 6.552 1.00 0.00 C ATOM 294 C THR A 90 12.757 3.688 5.488 1.00 0.00 C ATOM 295 O THR A 90 12.045 4.649 5.775 1.00 0.00 O ATOM 296 CB THR A 90 14.488 3.101 7.195 1.00 0.00 C ATOM 297 OG1 THR A 90 15.468 3.356 6.205 1.00 0.00 O ATOM 298 CG2 THR A 90 15.053 2.067 8.145 1.00 0.00 C ATOM 0 H THR A 90 14.215 0.919 6.085 1.00 0.00 H new ATOM 0 HA THR A 90 12.390 2.643 7.316 1.00 0.00 H new ATOM 0 HB THR A 90 14.255 4.003 7.762 1.00 0.00 H new ATOM 0 HG1 THR A 90 16.305 3.629 6.636 1.00 0.00 H new ATOM 0 HG21 THR A 90 15.990 2.433 8.566 1.00 0.00 H new ATOM 0 HG22 THR A 90 14.341 1.884 8.949 1.00 0.00 H new ATOM 0 HG23 THR A 90 15.236 1.138 7.605 1.00 0.00 H new ATOM 306 N HIS A 91 13.211 3.464 4.260 1.00 0.00 N ATOM 307 CA HIS A 91 12.891 4.360 3.154 1.00 0.00 C ATOM 308 C HIS A 91 11.393 4.359 2.871 1.00 0.00 C ATOM 309 O HIS A 91 10.814 5.395 2.543 1.00 0.00 O ATOM 310 CB HIS A 91 13.661 3.949 1.898 1.00 0.00 C ATOM 311 CG HIS A 91 15.123 4.260 1.965 1.00 0.00 C ATOM 312 ND1 HIS A 91 15.918 3.915 3.039 1.00 0.00 N ATOM 313 CD2 HIS A 91 15.938 4.890 1.084 1.00 0.00 C ATOM 314 CE1 HIS A 91 17.157 4.318 2.817 1.00 0.00 C ATOM 315 NE2 HIS A 91 17.195 4.912 1.638 1.00 0.00 N ATOM 0 H HIS A 91 13.801 2.672 4.005 1.00 0.00 H new ATOM 0 HA HIS A 91 13.188 5.370 3.438 1.00 0.00 H new ATOM 0 HB2 HIS A 91 13.532 2.879 1.737 1.00 0.00 H new ATOM 0 HB3 HIS A 91 13.229 4.456 1.035 1.00 0.00 H new ATOM 0 HD2 HIS A 91 15.653 5.298 0.126 1.00 0.00 H new ATOM 0 HE1 HIS A 91 17.995 4.184 3.485 1.00 0.00 H new ATOM 0 HE2 HIS A 91 18.024 5.321 1.208 1.00 0.00 H new ATOM 324 N LEU A 92 10.772 3.193 2.999 1.00 0.00 N ATOM 325 CA LEU A 92 9.340 3.061 2.759 1.00 0.00 C ATOM 326 C LEU A 92 8.543 3.794 3.831 1.00 0.00 C ATOM 327 O LEU A 92 7.513 4.406 3.546 1.00 0.00 O ATOM 328 CB LEU A 92 8.940 1.583 2.721 1.00 0.00 C ATOM 329 CG LEU A 92 8.060 1.182 1.538 1.00 0.00 C ATOM 330 CD1 LEU A 92 6.787 2.014 1.513 1.00 0.00 C ATOM 331 CD2 LEU A 92 8.824 1.334 0.231 1.00 0.00 C ATOM 0 H LEU A 92 11.237 2.326 3.267 1.00 0.00 H new ATOM 0 HA LEU A 92 9.113 3.512 1.793 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.846 0.977 2.702 1.00 0.00 H new ATOM 0 HB3 LEU A 92 8.414 1.341 3.644 1.00 0.00 H new ATOM 0 HG LEU A 92 7.782 0.134 1.655 1.00 0.00 H new ATOM 0 HD11 LEU A 92 6.173 1.714 0.664 1.00 0.00 H new ATOM 0 HD12 LEU A 92 6.231 1.856 2.437 1.00 0.00 H new ATOM 0 HD13 LEU A 92 7.044 3.069 1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 92 8.183 1.044 -0.601 1.00 0.00 H new ATOM 0 HD22 LEU A 92 9.131 2.373 0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 92 9.706 0.694 0.249 1.00 0.00 H new ATOM 343 N ALA A 93 9.027 3.728 5.066 1.00 0.00 N ATOM 344 CA ALA A 93 8.363 4.385 6.184 1.00 0.00 C ATOM 345 C ALA A 93 8.362 5.899 6.009 1.00 0.00 C ATOM 346 O ALA A 93 7.423 6.582 6.418 1.00 0.00 O ATOM 347 CB ALA A 93 9.035 4.004 7.495 1.00 0.00 C ATOM 0 H ALA A 93 9.878 3.225 5.318 1.00 0.00 H new ATOM 0 HA ALA A 93 7.327 4.048 6.208 1.00 0.00 H new ATOM 0 HB1 ALA A 93 8.529 4.502 8.322 1.00 0.00 H new ATOM 0 HB2 ALA A 93 8.978 2.924 7.633 1.00 0.00 H new ATOM 0 HB3 ALA A 93 10.080 4.312 7.471 1.00 0.00 H new ATOM 353 N GLU A 94 9.422 6.419 5.398 1.00 0.00 N ATOM 354 CA GLU A 94 9.543 7.853 5.167 1.00 0.00 C ATOM 355 C GLU A 94 8.554 8.318 4.104 1.00 0.00 C ATOM 356 O GLU A 94 7.949 9.383 4.226 1.00 0.00 O ATOM 357 CB GLU A 94 10.970 8.207 4.746 1.00 0.00 C ATOM 358 CG GLU A 94 11.929 8.363 5.914 1.00 0.00 C ATOM 359 CD GLU A 94 13.060 9.328 5.616 1.00 0.00 C ATOM 360 OE1 GLU A 94 12.773 10.462 5.180 1.00 0.00 O ATOM 361 OE2 GLU A 94 14.233 8.949 5.817 1.00 0.00 O ATOM 0 H GLU A 94 10.209 5.868 5.054 1.00 0.00 H new ATOM 0 HA GLU A 94 9.312 8.366 6.101 1.00 0.00 H new ATOM 0 HB2 GLU A 94 11.346 7.431 4.079 1.00 0.00 H new ATOM 0 HB3 GLU A 94 10.952 9.136 4.176 1.00 0.00 H new ATOM 0 HG2 GLU A 94 11.378 8.713 6.787 1.00 0.00 H new ATOM 0 HG3 GLU A 94 12.346 7.389 6.170 1.00 0.00 H new ATOM 368 N ILE A 95 8.392 7.508 3.065 1.00 0.00 N ATOM 369 CA ILE A 95 7.472 7.831 1.983 1.00 0.00 C ATOM 370 C ILE A 95 6.028 7.803 2.471 1.00 0.00 C ATOM 371 O ILE A 95 5.195 8.592 2.025 1.00 0.00 O ATOM 372 CB ILE A 95 7.626 6.856 0.798 1.00 0.00 C ATOM 373 CG1 ILE A 95 9.088 6.782 0.356 1.00 0.00 C ATOM 374 CG2 ILE A 95 6.738 7.281 -0.361 1.00 0.00 C ATOM 375 CD1 ILE A 95 9.428 5.519 -0.403 1.00 0.00 C ATOM 0 H ILE A 95 8.886 6.623 2.949 1.00 0.00 H new ATOM 0 HA ILE A 95 7.721 8.836 1.643 1.00 0.00 H new ATOM 0 HB ILE A 95 7.313 5.864 1.123 1.00 0.00 H new ATOM 0 HG12 ILE A 95 9.313 7.645 -0.271 1.00 0.00 H new ATOM 0 HG13 ILE A 95 9.729 6.851 1.235 1.00 0.00 H new ATOM 0 HG21 ILE A 95 6.860 6.582 -1.188 1.00 0.00 H new ATOM 0 HG22 ILE A 95 5.697 7.285 -0.039 1.00 0.00 H new ATOM 0 HG23 ILE A 95 7.020 8.282 -0.688 1.00 0.00 H new ATOM 0 HD11 ILE A 95 10.481 5.536 -0.684 1.00 0.00 H new ATOM 0 HD12 ILE A 95 9.235 4.652 0.229 1.00 0.00 H new ATOM 0 HD13 ILE A 95 8.813 5.458 -1.301 1.00 0.00 H new ATOM 387 N GLU A 96 5.740 6.891 3.392 1.00 0.00 N ATOM 388 CA GLU A 96 4.398 6.759 3.947 1.00 0.00 C ATOM 389 C GLU A 96 4.011 8.013 4.724 1.00 0.00 C ATOM 390 O GLU A 96 2.855 8.437 4.702 1.00 0.00 O ATOM 391 CB GLU A 96 4.315 5.532 4.857 1.00 0.00 C ATOM 392 CG GLU A 96 3.874 4.269 4.138 1.00 0.00 C ATOM 393 CD GLU A 96 2.915 3.433 4.963 1.00 0.00 C ATOM 394 OE1 GLU A 96 3.200 3.209 6.157 1.00 0.00 O ATOM 395 OE2 GLU A 96 1.879 3.004 4.412 1.00 0.00 O ATOM 0 H GLU A 96 6.419 6.231 3.771 1.00 0.00 H new ATOM 0 HA GLU A 96 3.699 6.633 3.120 1.00 0.00 H new ATOM 0 HB2 GLU A 96 5.291 5.360 5.310 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.619 5.739 5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 96 3.397 4.539 3.196 1.00 0.00 H new ATOM 0 HG3 GLU A 96 4.751 3.671 3.891 1.00 0.00 H new ATOM 402 N GLU A 97 4.986 8.600 5.409 1.00 0.00 N ATOM 403 CA GLU A 97 4.750 9.807 6.192 1.00 0.00 C ATOM 404 C GLU A 97 4.719 11.038 5.292 1.00 0.00 C ATOM 405 O GLU A 97 3.955 11.973 5.525 1.00 0.00 O ATOM 406 CB GLU A 97 5.833 9.968 7.260 1.00 0.00 C ATOM 407 CG GLU A 97 5.370 10.738 8.486 1.00 0.00 C ATOM 408 CD GLU A 97 5.869 12.168 8.500 1.00 0.00 C ATOM 409 OE1 GLU A 97 7.065 12.376 8.796 1.00 0.00 O ATOM 410 OE2 GLU A 97 5.068 13.082 8.214 1.00 0.00 O ATOM 0 H GLU A 97 5.947 8.260 5.438 1.00 0.00 H new ATOM 0 HA GLU A 97 3.781 9.711 6.681 1.00 0.00 H new ATOM 0 HB2 GLU A 97 6.176 8.981 7.570 1.00 0.00 H new ATOM 0 HB3 GLU A 97 6.690 10.480 6.822 1.00 0.00 H new ATOM 0 HG2 GLU A 97 4.281 10.737 8.521 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.718 10.227 9.384 1.00 0.00 H new ATOM 417 N ASP A 98 5.556 11.025 4.258 1.00 0.00 N ATOM 418 CA ASP A 98 5.627 12.134 3.317 1.00 0.00 C ATOM 419 C ASP A 98 4.298 12.308 2.585 1.00 0.00 C ATOM 420 O ASP A 98 3.437 11.429 2.634 1.00 0.00 O ATOM 421 CB ASP A 98 6.755 11.898 2.308 1.00 0.00 C ATOM 422 CG ASP A 98 8.035 12.611 2.694 1.00 0.00 C ATOM 423 OD1 ASP A 98 8.342 12.668 3.904 1.00 0.00 O ATOM 424 OD2 ASP A 98 8.732 13.114 1.789 1.00 0.00 O ATOM 0 H ASP A 98 6.194 10.257 4.052 1.00 0.00 H new ATOM 0 HA ASP A 98 5.835 13.046 3.877 1.00 0.00 H new ATOM 0 HB2 ASP A 98 6.948 10.828 2.227 1.00 0.00 H new ATOM 0 HB3 ASP A 98 6.435 12.239 1.323 1.00 0.00 H new ATOM 429 N PRO A 99 4.112 13.444 1.890 1.00 0.00 N ATOM 430 CA PRO A 99 2.879 13.721 1.145 1.00 0.00 C ATOM 431 C PRO A 99 2.499 12.572 0.218 1.00 0.00 C ATOM 432 O PRO A 99 3.259 12.205 -0.676 1.00 0.00 O ATOM 433 CB PRO A 99 3.211 14.984 0.333 1.00 0.00 C ATOM 434 CG PRO A 99 4.687 15.173 0.461 1.00 0.00 C ATOM 435 CD PRO A 99 5.074 14.546 1.767 1.00 0.00 C ATOM 0 HA PRO A 99 2.025 13.849 1.810 1.00 0.00 H new ATOM 0 HB2 PRO A 99 2.921 14.865 -0.711 1.00 0.00 H new ATOM 0 HB3 PRO A 99 2.671 15.849 0.717 1.00 0.00 H new ATOM 0 HG2 PRO A 99 5.214 14.702 -0.369 1.00 0.00 H new ATOM 0 HG3 PRO A 99 4.947 16.231 0.444 1.00 0.00 H new ATOM 0 HD2 PRO A 99 6.103 14.187 1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 99 4.992 15.250 2.595 1.00 0.00 H new ATOM 443 N ILE A 100 1.316 12.006 0.442 1.00 0.00 N ATOM 444 CA ILE A 100 0.834 10.898 -0.366 1.00 0.00 C ATOM 445 C ILE A 100 0.190 11.399 -1.652 1.00 0.00 C ATOM 446 O ILE A 100 -0.484 12.428 -1.668 1.00 0.00 O ATOM 447 CB ILE A 100 -0.184 10.038 0.411 1.00 0.00 C ATOM 448 CG1 ILE A 100 -0.613 8.832 -0.428 1.00 0.00 C ATOM 449 CG2 ILE A 100 -1.392 10.872 0.815 1.00 0.00 C ATOM 450 CD1 ILE A 100 -1.328 7.763 0.372 1.00 0.00 C ATOM 0 H ILE A 100 0.675 12.300 1.179 1.00 0.00 H new ATOM 0 HA ILE A 100 1.699 10.283 -0.614 1.00 0.00 H new ATOM 0 HB ILE A 100 0.294 9.672 1.319 1.00 0.00 H new ATOM 0 HG12 ILE A 100 -1.267 9.172 -1.231 1.00 0.00 H new ATOM 0 HG13 ILE A 100 0.268 8.395 -0.898 1.00 0.00 H new ATOM 0 HG21 ILE A 100 -2.099 10.248 1.362 1.00 0.00 H new ATOM 0 HG22 ILE A 100 -1.069 11.697 1.450 1.00 0.00 H new ATOM 0 HG23 ILE A 100 -1.875 11.270 -0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 100 -1.603 6.939 -0.286 1.00 0.00 H new ATOM 0 HD12 ILE A 100 -0.669 7.395 1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 100 -2.228 8.185 0.820 1.00 0.00 H new ATOM 462 N GLY A 101 0.408 10.656 -2.727 1.00 0.00 N ATOM 463 CA GLY A 101 -0.151 11.023 -4.015 1.00 0.00 C ATOM 464 C GLY A 101 0.012 9.927 -5.049 1.00 0.00 C ATOM 465 O GLY A 101 0.512 8.846 -4.742 1.00 0.00 O ATOM 0 H GLY A 101 0.965 9.801 -2.731 1.00 0.00 H new ATOM 0 HA2 GLY A 101 -1.210 11.252 -3.896 1.00 0.00 H new ATOM 0 HA3 GLY A 101 0.334 11.931 -4.373 1.00 0.00 H new ATOM 469 N GLU A 102 -0.413 10.206 -6.276 1.00 0.00 N ATOM 470 CA GLU A 102 -0.312 9.234 -7.359 1.00 0.00 C ATOM 471 C GLU A 102 1.141 8.838 -7.600 1.00 0.00 C ATOM 472 O GLU A 102 1.428 7.716 -8.019 1.00 0.00 O ATOM 473 CB GLU A 102 -0.917 9.804 -8.644 1.00 0.00 C ATOM 474 CG GLU A 102 -0.282 11.113 -9.085 1.00 0.00 C ATOM 475 CD GLU A 102 0.960 10.903 -9.928 1.00 0.00 C ATOM 476 OE1 GLU A 102 0.926 10.040 -10.831 1.00 0.00 O ATOM 477 OE2 GLU A 102 1.967 11.601 -9.685 1.00 0.00 O ATOM 0 H GLU A 102 -0.831 11.097 -6.546 1.00 0.00 H new ATOM 0 HA GLU A 102 -0.870 8.344 -7.067 1.00 0.00 H new ATOM 0 HB2 GLU A 102 -0.810 9.070 -9.443 1.00 0.00 H new ATOM 0 HB3 GLU A 102 -1.985 9.960 -8.495 1.00 0.00 H new ATOM 0 HG2 GLU A 102 -1.009 11.692 -9.654 1.00 0.00 H new ATOM 0 HG3 GLU A 102 -0.024 11.702 -8.205 1.00 0.00 H new ATOM 484 N ASP A 103 2.055 9.766 -7.334 1.00 0.00 N ATOM 485 CA ASP A 103 3.478 9.513 -7.523 1.00 0.00 C ATOM 486 C ASP A 103 3.994 8.507 -6.499 1.00 0.00 C ATOM 487 O ASP A 103 4.911 7.734 -6.779 1.00 0.00 O ATOM 488 CB ASP A 103 4.269 10.818 -7.413 1.00 0.00 C ATOM 489 CG ASP A 103 4.031 11.529 -6.097 1.00 0.00 C ATOM 490 OD1 ASP A 103 4.525 11.040 -5.059 1.00 0.00 O ATOM 491 OD2 ASP A 103 3.349 12.577 -6.102 1.00 0.00 O ATOM 0 H ASP A 103 1.835 10.700 -6.987 1.00 0.00 H new ATOM 0 HA ASP A 103 3.616 9.094 -8.520 1.00 0.00 H new ATOM 0 HB2 ASP A 103 5.333 10.605 -7.520 1.00 0.00 H new ATOM 0 HB3 ASP A 103 3.991 11.478 -8.235 1.00 0.00 H new ATOM 496 N GLU A 104 3.400 8.522 -5.309 1.00 0.00 N ATOM 497 CA GLU A 104 3.802 7.610 -4.244 1.00 0.00 C ATOM 498 C GLU A 104 3.468 6.168 -4.608 1.00 0.00 C ATOM 499 O GLU A 104 4.224 5.248 -4.299 1.00 0.00 O ATOM 500 CB GLU A 104 3.111 7.990 -2.931 1.00 0.00 C ATOM 501 CG GLU A 104 3.922 7.637 -1.695 1.00 0.00 C ATOM 502 CD GLU A 104 3.067 7.068 -0.581 1.00 0.00 C ATOM 503 OE1 GLU A 104 2.420 7.860 0.136 1.00 0.00 O ATOM 504 OE2 GLU A 104 3.045 5.830 -0.423 1.00 0.00 O ATOM 0 H GLU A 104 2.640 9.155 -5.059 1.00 0.00 H new ATOM 0 HA GLU A 104 4.881 7.693 -4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 104 2.912 9.062 -2.931 1.00 0.00 H new ATOM 0 HB3 GLU A 104 2.146 7.486 -2.879 1.00 0.00 H new ATOM 0 HG2 GLU A 104 4.691 6.913 -1.964 1.00 0.00 H new ATOM 0 HG3 GLU A 104 4.436 8.528 -1.335 1.00 0.00 H new ATOM 511 N THR A 105 2.334 5.979 -5.273 1.00 0.00 N ATOM 512 CA THR A 105 1.901 4.648 -5.682 1.00 0.00 C ATOM 513 C THR A 105 2.752 4.136 -6.838 1.00 0.00 C ATOM 514 O THR A 105 3.022 2.939 -6.942 1.00 0.00 O ATOM 515 CB THR A 105 0.426 4.669 -6.089 1.00 0.00 C ATOM 516 OG1 THR A 105 -0.356 5.320 -5.104 1.00 0.00 O ATOM 517 CG2 THR A 105 -0.156 3.288 -6.297 1.00 0.00 C ATOM 0 H THR A 105 1.698 6.730 -5.540 1.00 0.00 H new ATOM 0 HA THR A 105 2.025 3.975 -4.834 1.00 0.00 H new ATOM 0 HB THR A 105 0.395 5.206 -7.037 1.00 0.00 H new ATOM 0 HG1 THR A 105 -1.295 5.325 -5.383 1.00 0.00 H new ATOM 0 HG21 THR A 105 -1.204 3.374 -6.584 1.00 0.00 H new ATOM 0 HG22 THR A 105 0.395 2.776 -7.086 1.00 0.00 H new ATOM 0 HG23 THR A 105 -0.079 2.717 -5.371 1.00 0.00 H new ATOM 525 N THR A 106 3.175 5.051 -7.703 1.00 0.00 N ATOM 526 CA THR A 106 4.000 4.695 -8.852 1.00 0.00 C ATOM 527 C THR A 106 5.409 4.316 -8.409 1.00 0.00 C ATOM 528 O THR A 106 6.046 3.448 -9.005 1.00 0.00 O ATOM 529 CB THR A 106 4.059 5.857 -9.845 1.00 0.00 C ATOM 530 OG1 THR A 106 2.759 6.345 -10.125 1.00 0.00 O ATOM 531 CG2 THR A 106 4.703 5.485 -11.163 1.00 0.00 C ATOM 0 H THR A 106 2.960 6.045 -7.630 1.00 0.00 H new ATOM 0 HA THR A 106 3.547 3.833 -9.342 1.00 0.00 H new ATOM 0 HB THR A 106 4.671 6.619 -9.362 1.00 0.00 H new ATOM 0 HG1 THR A 106 2.426 6.850 -9.354 1.00 0.00 H new ATOM 0 HG21 THR A 106 4.713 6.354 -11.821 1.00 0.00 H new ATOM 0 HG22 THR A 106 5.726 5.151 -10.987 1.00 0.00 H new ATOM 0 HG23 THR A 106 4.135 4.681 -11.632 1.00 0.00 H new ATOM 539 N TYR A 107 5.889 4.973 -7.358 1.00 0.00 N ATOM 540 CA TYR A 107 7.221 4.705 -6.832 1.00 0.00 C ATOM 541 C TYR A 107 7.294 3.311 -6.218 1.00 0.00 C ATOM 542 O TYR A 107 8.319 2.636 -6.304 1.00 0.00 O ATOM 543 CB TYR A 107 7.602 5.756 -5.788 1.00 0.00 C ATOM 544 CG TYR A 107 9.090 5.858 -5.543 1.00 0.00 C ATOM 545 CD1 TYR A 107 9.794 4.804 -4.975 1.00 0.00 C ATOM 546 CD2 TYR A 107 9.791 7.010 -5.880 1.00 0.00 C ATOM 547 CE1 TYR A 107 11.155 4.894 -4.751 1.00 0.00 C ATOM 548 CE2 TYR A 107 11.152 7.107 -5.659 1.00 0.00 C ATOM 549 CZ TYR A 107 11.828 6.047 -5.093 1.00 0.00 C ATOM 550 OH TYR A 107 13.183 6.140 -4.870 1.00 0.00 O ATOM 0 H TYR A 107 5.374 5.695 -6.854 1.00 0.00 H new ATOM 0 HA TYR A 107 7.927 4.754 -7.661 1.00 0.00 H new ATOM 0 HB2 TYR A 107 7.228 6.728 -6.111 1.00 0.00 H new ATOM 0 HB3 TYR A 107 7.103 5.519 -4.848 1.00 0.00 H new ATOM 0 HD1 TYR A 107 9.270 3.900 -4.704 1.00 0.00 H new ATOM 0 HD2 TYR A 107 9.264 7.843 -6.322 1.00 0.00 H new ATOM 0 HE1 TYR A 107 11.688 4.065 -4.310 1.00 0.00 H new ATOM 0 HE2 TYR A 107 11.683 8.008 -5.928 1.00 0.00 H new ATOM 0 HH TYR A 107 13.504 7.017 -5.168 1.00 0.00 H new ATOM 560 N LEU A 108 6.197 2.888 -5.600 1.00 0.00 N ATOM 561 CA LEU A 108 6.132 1.572 -4.973 1.00 0.00 C ATOM 562 C LEU A 108 6.075 0.471 -6.026 1.00 0.00 C ATOM 563 O LEU A 108 6.656 -0.600 -5.853 1.00 0.00 O ATOM 564 CB LEU A 108 4.913 1.486 -4.049 1.00 0.00 C ATOM 565 CG LEU A 108 5.237 1.401 -2.557 1.00 0.00 C ATOM 566 CD1 LEU A 108 5.823 2.717 -2.066 1.00 0.00 C ATOM 567 CD2 LEU A 108 3.992 1.039 -1.763 1.00 0.00 C ATOM 0 H LEU A 108 5.341 3.436 -5.519 1.00 0.00 H new ATOM 0 HA LEU A 108 7.036 1.430 -4.380 1.00 0.00 H new ATOM 0 HB2 LEU A 108 4.284 2.360 -4.220 1.00 0.00 H new ATOM 0 HB3 LEU A 108 4.325 0.611 -4.328 1.00 0.00 H new ATOM 0 HG LEU A 108 5.979 0.617 -2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 108 6.048 2.641 -1.002 1.00 0.00 H new ATOM 0 HD12 LEU A 108 6.738 2.935 -2.616 1.00 0.00 H new ATOM 0 HD13 LEU A 108 5.103 3.519 -2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 108 4.240 0.983 -0.703 1.00 0.00 H new ATOM 0 HD22 LEU A 108 3.228 1.801 -1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 108 3.614 0.073 -2.099 1.00 0.00 H new ATOM 579 N LYS A 109 5.370 0.746 -7.117 1.00 0.00 N ATOM 580 CA LYS A 109 5.235 -0.219 -8.203 1.00 0.00 C ATOM 581 C LYS A 109 6.558 -0.397 -8.941 1.00 0.00 C ATOM 582 O LYS A 109 6.855 -1.477 -9.451 1.00 0.00 O ATOM 583 CB LYS A 109 4.148 0.232 -9.181 1.00 0.00 C ATOM 584 CG LYS A 109 3.718 -0.854 -10.153 1.00 0.00 C ATOM 585 CD LYS A 109 2.583 -1.692 -9.587 1.00 0.00 C ATOM 586 CE LYS A 109 1.961 -2.586 -10.648 1.00 0.00 C ATOM 587 NZ LYS A 109 2.115 -4.029 -10.319 1.00 0.00 N ATOM 0 H LYS A 109 4.883 1.628 -7.274 1.00 0.00 H new ATOM 0 HA LYS A 109 4.950 -1.178 -7.770 1.00 0.00 H new ATOM 0 HB2 LYS A 109 3.279 0.568 -8.616 1.00 0.00 H new ATOM 0 HB3 LYS A 109 4.512 1.090 -9.746 1.00 0.00 H new ATOM 0 HG2 LYS A 109 3.402 -0.399 -11.092 1.00 0.00 H new ATOM 0 HG3 LYS A 109 4.568 -1.497 -10.380 1.00 0.00 H new ATOM 0 HD2 LYS A 109 2.957 -2.306 -8.768 1.00 0.00 H new ATOM 0 HD3 LYS A 109 1.819 -1.036 -9.170 1.00 0.00 H new ATOM 0 HE2 LYS A 109 0.902 -2.348 -10.748 1.00 0.00 H new ATOM 0 HE3 LYS A 109 2.426 -2.382 -11.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 1.678 -4.604 -11.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 3.126 -4.263 -10.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 1.649 -4.230 -9.411 1.00 0.00 H new ATOM 601 N ASN A 110 7.348 0.670 -8.992 1.00 0.00 N ATOM 602 CA ASN A 110 8.641 0.632 -9.667 1.00 0.00 C ATOM 603 C ASN A 110 9.653 -0.175 -8.860 1.00 0.00 C ATOM 604 O ASN A 110 10.549 -0.805 -9.424 1.00 0.00 O ATOM 605 CB ASN A 110 9.164 2.053 -9.890 1.00 0.00 C ATOM 606 CG ASN A 110 9.814 2.222 -11.249 1.00 0.00 C ATOM 607 OD1 ASN A 110 10.350 1.271 -11.817 1.00 0.00 O ATOM 608 ND2 ASN A 110 9.769 3.439 -11.780 1.00 0.00 N ATOM 0 H ASN A 110 7.116 1.571 -8.574 1.00 0.00 H new ATOM 0 HA ASN A 110 8.505 0.146 -10.633 1.00 0.00 H new ATOM 0 HB2 ASN A 110 8.340 2.760 -9.794 1.00 0.00 H new ATOM 0 HB3 ASN A 110 9.887 2.298 -9.112 1.00 0.00 H new ATOM 0 HD21 ASN A 110 10.189 3.613 -12.693 1.00 0.00 H new ATOM 0 HD22 ASN A 110 9.314 4.199 -11.275 1.00 0.00 H new ATOM 615 N SER A 111 9.502 -0.153 -7.541 1.00 0.00 N ATOM 616 CA SER A 111 10.403 -0.885 -6.656 1.00 0.00 C ATOM 617 C SER A 111 9.749 -2.169 -6.157 1.00 0.00 C ATOM 618 O SER A 111 9.876 -2.529 -4.986 1.00 0.00 O ATOM 619 CB SER A 111 10.809 -0.009 -5.469 1.00 0.00 C ATOM 620 OG SER A 111 11.447 1.179 -5.906 1.00 0.00 O ATOM 0 H SER A 111 8.765 0.363 -7.060 1.00 0.00 H new ATOM 0 HA SER A 111 11.295 -1.150 -7.224 1.00 0.00 H new ATOM 0 HB2 SER A 111 9.927 0.244 -4.881 1.00 0.00 H new ATOM 0 HB3 SER A 111 11.480 -0.566 -4.815 1.00 0.00 H new ATOM 0 HG SER A 111 11.695 1.722 -5.129 1.00 0.00 H new ATOM 626 N VAL A 112 9.048 -2.856 -7.052 1.00 0.00 N ATOM 627 CA VAL A 112 8.373 -4.097 -6.709 1.00 0.00 C ATOM 628 C VAL A 112 9.333 -5.276 -6.774 1.00 0.00 C ATOM 629 O VAL A 112 10.211 -5.334 -7.636 1.00 0.00 O ATOM 630 CB VAL A 112 7.179 -4.365 -7.645 1.00 0.00 C ATOM 631 CG1 VAL A 112 6.134 -3.271 -7.504 1.00 0.00 C ATOM 632 CG2 VAL A 112 7.645 -4.486 -9.090 1.00 0.00 C ATOM 0 H VAL A 112 8.934 -2.571 -8.025 1.00 0.00 H new ATOM 0 HA VAL A 112 8.005 -3.988 -5.689 1.00 0.00 H new ATOM 0 HB VAL A 112 6.722 -5.312 -7.356 1.00 0.00 H new ATOM 0 HG11 VAL A 112 5.298 -3.478 -8.173 1.00 0.00 H new ATOM 0 HG12 VAL A 112 5.776 -3.240 -6.475 1.00 0.00 H new ATOM 0 HG13 VAL A 112 6.577 -2.309 -7.763 1.00 0.00 H new ATOM 0 HG21 VAL A 112 6.787 -4.675 -9.735 1.00 0.00 H new ATOM 0 HG22 VAL A 112 8.130 -3.559 -9.395 1.00 0.00 H new ATOM 0 HG23 VAL A 112 8.352 -5.311 -9.176 1.00 0.00 H new ATOM 642 N CYS A 113 9.159 -6.214 -5.854 1.00 0.00 N ATOM 643 CA CYS A 113 10.006 -7.401 -5.796 1.00 0.00 C ATOM 644 C CYS A 113 9.355 -8.579 -6.516 1.00 0.00 C ATOM 645 O CYS A 113 9.653 -9.737 -6.224 1.00 0.00 O ATOM 646 CB CYS A 113 10.290 -7.775 -4.339 1.00 0.00 C ATOM 647 SG CYS A 113 11.998 -8.328 -4.032 1.00 0.00 S ATOM 0 H CYS A 113 8.437 -6.177 -5.134 1.00 0.00 H new ATOM 0 HA CYS A 113 10.945 -7.169 -6.299 1.00 0.00 H new ATOM 0 HB2 CYS A 113 10.079 -6.913 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 113 9.604 -8.566 -4.038 1.00 0.00 H new ATOM 652 N ALA A 114 8.469 -8.278 -7.463 1.00 0.00 N ATOM 653 CA ALA A 114 7.781 -9.316 -8.222 1.00 0.00 C ATOM 654 C ALA A 114 7.066 -10.297 -7.299 1.00 0.00 C ATOM 655 O ALA A 114 7.380 -11.488 -7.274 1.00 0.00 O ATOM 656 CB ALA A 114 8.766 -10.052 -9.119 1.00 0.00 C ATOM 0 H ALA A 114 8.212 -7.325 -7.722 1.00 0.00 H new ATOM 0 HA ALA A 114 7.027 -8.834 -8.844 1.00 0.00 H new ATOM 0 HB1 ALA A 114 8.240 -10.824 -9.680 1.00 0.00 H new ATOM 0 HB2 ALA A 114 9.223 -9.347 -9.813 1.00 0.00 H new ATOM 0 HB3 ALA A 114 9.541 -10.513 -8.507 1.00 0.00 H new ATOM 710 N ASN A 119 3.232 -9.073 -1.206 1.00 0.00 N ATOM 711 CA ASN A 119 3.454 -7.630 -1.165 1.00 0.00 C ATOM 712 C ASN A 119 4.867 -7.312 -0.687 1.00 0.00 C ATOM 713 O ASN A 119 5.075 -6.935 0.466 1.00 0.00 O ATOM 714 CB ASN A 119 2.427 -6.957 -0.249 1.00 0.00 C ATOM 715 CG ASN A 119 1.946 -5.628 -0.799 1.00 0.00 C ATOM 716 OD1 ASN A 119 2.233 -4.571 -0.237 1.00 0.00 O ATOM 717 ND2 ASN A 119 1.211 -5.678 -1.903 1.00 0.00 N ATOM 0 HA ASN A 119 3.335 -7.241 -2.176 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.574 -7.622 -0.114 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.869 -6.801 0.735 1.00 0.00 H new ATOM 0 HD21 ASN A 119 0.859 -4.817 -2.321 1.00 0.00 H new ATOM 0 HD22 ASN A 119 0.999 -6.578 -2.334 1.00 0.00 H new ATOM 724 N SER A 120 5.836 -7.463 -1.584 1.00 0.00 N ATOM 725 CA SER A 120 7.229 -7.191 -1.258 1.00 0.00 C ATOM 726 C SER A 120 7.700 -5.901 -1.922 1.00 0.00 C ATOM 727 O SER A 120 6.999 -5.330 -2.758 1.00 0.00 O ATOM 728 CB SER A 120 8.115 -8.359 -1.697 1.00 0.00 C ATOM 729 OG SER A 120 9.456 -8.168 -1.280 1.00 0.00 O ATOM 0 H SER A 120 5.681 -7.773 -2.543 1.00 0.00 H new ATOM 0 HA SER A 120 7.308 -7.072 -0.177 1.00 0.00 H new ATOM 0 HB2 SER A 120 7.730 -9.289 -1.278 1.00 0.00 H new ATOM 0 HB3 SER A 120 8.079 -8.459 -2.782 1.00 0.00 H new ATOM 0 HG SER A 120 10.064 -8.514 -1.966 1.00 0.00 H new ATOM 735 N VAL A 121 8.891 -5.448 -1.545 1.00 0.00 N ATOM 736 CA VAL A 121 9.455 -4.226 -2.105 1.00 0.00 C ATOM 737 C VAL A 121 10.970 -4.331 -2.235 1.00 0.00 C ATOM 738 O VAL A 121 11.609 -5.126 -1.545 1.00 0.00 O ATOM 739 CB VAL A 121 9.109 -2.999 -1.241 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.532 -1.716 -1.937 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.622 -2.976 -0.918 1.00 0.00 C ATOM 0 H VAL A 121 9.484 -5.909 -0.854 1.00 0.00 H new ATOM 0 HA VAL A 121 9.015 -4.099 -3.094 1.00 0.00 H new ATOM 0 HB VAL A 121 9.660 -3.072 -0.303 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.279 -0.861 -1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.608 -1.733 -2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 121 9.013 -1.632 -2.892 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.396 -2.102 -0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 121 7.049 -2.929 -1.844 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.354 -3.880 -0.371 1.00 0.00 H new ATOM 751 N CYS A 122 11.540 -3.523 -3.123 1.00 0.00 N ATOM 752 CA CYS A 122 12.982 -3.525 -3.344 1.00 0.00 C ATOM 753 C CYS A 122 13.606 -2.219 -2.862 1.00 0.00 C ATOM 754 O CYS A 122 13.194 -1.134 -3.272 1.00 0.00 O ATOM 755 CB CYS A 122 13.293 -3.736 -4.827 1.00 0.00 C ATOM 756 SG CYS A 122 13.100 -5.458 -5.389 1.00 0.00 S ATOM 0 H CYS A 122 11.026 -2.859 -3.701 1.00 0.00 H new ATOM 0 HA CYS A 122 13.412 -4.347 -2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.639 -3.096 -5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 122 14.316 -3.414 -5.022 1.00 0.00 H new ATOM 761 N CYS A 123 14.600 -2.334 -1.988 1.00 0.00 N ATOM 762 CA CYS A 123 15.282 -1.163 -1.448 1.00 0.00 C ATOM 763 C CYS A 123 16.782 -1.238 -1.711 1.00 0.00 C ATOM 764 O CYS A 123 17.438 -2.214 -1.346 1.00 0.00 O ATOM 765 CB CYS A 123 15.020 -1.045 0.056 1.00 0.00 C ATOM 766 SG CYS A 123 13.355 -0.437 0.475 1.00 0.00 S ATOM 0 H CYS A 123 14.951 -3.225 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 123 14.888 -0.279 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 123 15.165 -2.022 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.760 -0.374 0.491 1.00 0.00 H new ATOM 771 N GLY A 124 17.320 -0.202 -2.347 1.00 0.00 N ATOM 772 CA GLY A 124 18.738 -0.172 -2.648 1.00 0.00 C ATOM 773 C GLY A 124 19.384 1.148 -2.271 1.00 0.00 C ATOM 774 O GLY A 124 18.731 2.198 -2.443 1.00 0.00 O ATOM 775 OXT GLY A 124 20.542 1.130 -1.803 1.00 0.00 O ATOM 0 H GLY A 124 16.798 0.617 -2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.236 -0.982 -2.115 1.00 0.00 H new ATOM 0 HA3 GLY A 124 18.884 -0.353 -3.713 1.00 0.00 H new