USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 314 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.51) USER MOD Single : A 32 HIS : no HD1:sc= -0.651 K(o=-0.65,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 161:sc= -0.205 (180deg=-0.78) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.378 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.214 -10.713 -5.386 1.00 0.00 N ATOM 2 CA GLY A 1 -9.770 -9.463 -4.797 1.00 0.00 C ATOM 3 C GLY A 1 -10.923 -8.543 -4.450 1.00 0.00 C ATOM 4 O GLY A 1 -11.078 -7.479 -5.049 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.388 -11.306 -5.605 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.831 -11.213 -4.715 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.741 -10.517 -6.261 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.194 -9.674 -3.896 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.101 -8.955 -5.492 1.00 0.00 H new ATOM 8 N SER A 2 -11.736 -8.954 -3.483 1.00 0.00 N ATOM 9 CA SER A 2 -12.886 -8.161 -3.061 1.00 0.00 C ATOM 10 C SER A 2 -12.658 -7.570 -1.674 1.00 0.00 C ATOM 11 O SER A 2 -13.102 -8.126 -0.669 1.00 0.00 O ATOM 12 CB SER A 2 -14.152 -9.020 -3.061 1.00 0.00 C ATOM 13 OG SER A 2 -14.717 -9.095 -4.358 1.00 0.00 O ATOM 0 H SER A 2 -11.620 -9.832 -2.976 1.00 0.00 H new ATOM 0 HA SER A 2 -13.012 -7.342 -3.769 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.915 -10.023 -2.706 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.880 -8.600 -2.367 1.00 0.00 H new ATOM 0 HG SER A 2 -15.524 -9.651 -4.332 1.00 0.00 H new ATOM 19 N SER A 3 -11.963 -6.437 -1.627 1.00 0.00 N ATOM 20 CA SER A 3 -11.673 -5.771 -0.363 1.00 0.00 C ATOM 21 C SER A 3 -11.828 -4.259 -0.497 1.00 0.00 C ATOM 22 O SER A 3 -11.921 -3.730 -1.604 1.00 0.00 O ATOM 23 CB SER A 3 -10.255 -6.110 0.103 1.00 0.00 C ATOM 24 OG SER A 3 -9.287 -5.604 -0.799 1.00 0.00 O ATOM 0 H SER A 3 -11.591 -5.962 -2.449 1.00 0.00 H new ATOM 0 HA SER A 3 -12.387 -6.128 0.379 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.085 -5.692 1.095 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.146 -7.191 0.189 1.00 0.00 H new ATOM 0 HG SER A 3 -8.390 -5.832 -0.478 1.00 0.00 H new ATOM 30 N GLY A 4 -11.854 -3.570 0.639 1.00 0.00 N ATOM 31 CA GLY A 4 -11.999 -2.126 0.628 1.00 0.00 C ATOM 32 C GLY A 4 -10.735 -1.421 0.175 1.00 0.00 C ATOM 33 O GLY A 4 -9.805 -1.235 0.959 1.00 0.00 O ATOM 0 H GLY A 4 -11.777 -3.986 1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.821 -1.851 -0.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.265 -1.783 1.628 1.00 0.00 H new ATOM 37 N SER A 5 -10.701 -1.028 -1.095 1.00 0.00 N ATOM 38 CA SER A 5 -9.540 -0.344 -1.652 1.00 0.00 C ATOM 39 C SER A 5 -9.556 1.138 -1.288 1.00 0.00 C ATOM 40 O SER A 5 -9.950 1.982 -2.092 1.00 0.00 O ATOM 41 CB SER A 5 -9.508 -0.506 -3.173 1.00 0.00 C ATOM 42 OG SER A 5 -9.240 -1.849 -3.537 1.00 0.00 O ATOM 0 H SER A 5 -11.464 -1.172 -1.757 1.00 0.00 H new ATOM 0 HA SER A 5 -8.644 -0.796 -1.226 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.464 -0.195 -3.595 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.745 0.148 -3.596 1.00 0.00 H new ATOM 0 HG SER A 5 -9.226 -1.927 -4.514 1.00 0.00 H new ATOM 48 N SER A 6 -9.123 1.445 -0.069 1.00 0.00 N ATOM 49 CA SER A 6 -9.090 2.824 0.405 1.00 0.00 C ATOM 50 C SER A 6 -7.653 3.306 0.572 1.00 0.00 C ATOM 51 O SER A 6 -6.708 2.524 0.476 1.00 0.00 O ATOM 52 CB SER A 6 -9.840 2.947 1.733 1.00 0.00 C ATOM 53 OG SER A 6 -9.180 2.228 2.760 1.00 0.00 O ATOM 0 H SER A 6 -8.790 0.758 0.608 1.00 0.00 H new ATOM 0 HA SER A 6 -9.580 3.451 -0.340 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.919 3.997 2.013 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.856 2.570 1.617 1.00 0.00 H new ATOM 0 HG SER A 6 -9.678 2.324 3.599 1.00 0.00 H new ATOM 59 N GLY A 7 -7.495 4.603 0.824 1.00 0.00 N ATOM 60 CA GLY A 7 -6.171 5.168 1.001 1.00 0.00 C ATOM 61 C GLY A 7 -6.214 6.602 1.491 1.00 0.00 C ATOM 62 O GLY A 7 -7.091 7.374 1.101 1.00 0.00 O ATOM 0 H GLY A 7 -8.261 5.271 0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.612 4.561 1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.632 5.127 0.054 1.00 0.00 H new ATOM 66 N THR A 8 -5.265 6.961 2.351 1.00 0.00 N ATOM 67 CA THR A 8 -5.200 8.311 2.897 1.00 0.00 C ATOM 68 C THR A 8 -3.843 8.950 2.622 1.00 0.00 C ATOM 69 O THR A 8 -2.803 8.307 2.762 1.00 0.00 O ATOM 70 CB THR A 8 -5.459 8.315 4.415 1.00 0.00 C ATOM 71 OG1 THR A 8 -5.406 9.656 4.917 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.435 7.456 5.142 1.00 0.00 C ATOM 0 H THR A 8 -4.531 6.335 2.684 1.00 0.00 H new ATOM 0 HA THR A 8 -5.979 8.891 2.402 1.00 0.00 H new ATOM 0 HB THR A 8 -6.451 7.899 4.593 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.573 9.651 5.883 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.639 7.475 6.213 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.497 6.430 4.779 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.435 7.847 4.956 1.00 0.00 H new ATOM 80 N GLY A 9 -3.861 10.220 2.231 1.00 0.00 N ATOM 81 CA GLY A 9 -2.625 10.925 1.944 1.00 0.00 C ATOM 82 C GLY A 9 -2.785 11.950 0.838 1.00 0.00 C ATOM 83 O GLY A 9 -3.275 11.631 -0.245 1.00 0.00 O ATOM 0 H GLY A 9 -4.709 10.774 2.108 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.276 11.423 2.849 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.857 10.205 1.660 1.00 0.00 H new ATOM 87 N GLU A 10 -2.374 13.184 1.112 1.00 0.00 N ATOM 88 CA GLU A 10 -2.477 14.258 0.132 1.00 0.00 C ATOM 89 C GLU A 10 -1.240 14.301 -0.761 1.00 0.00 C ATOM 90 O GLU A 10 -1.338 14.534 -1.966 1.00 0.00 O ATOM 91 CB GLU A 10 -2.658 15.605 0.836 1.00 0.00 C ATOM 92 CG GLU A 10 -2.910 16.761 -0.118 1.00 0.00 C ATOM 93 CD GLU A 10 -3.140 18.074 0.605 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.475 18.307 1.636 1.00 0.00 O ATOM 95 OE2 GLU A 10 -3.984 18.868 0.140 1.00 0.00 O ATOM 0 H GLU A 10 -1.967 13.464 2.004 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.348 14.062 -0.493 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.493 15.532 1.533 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.767 15.820 1.426 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.058 16.865 -0.790 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.778 16.534 -0.737 1.00 0.00 H new ATOM 102 N LYS A 11 -0.077 14.074 -0.161 1.00 0.00 N ATOM 103 CA LYS A 11 1.180 14.086 -0.899 1.00 0.00 C ATOM 104 C LYS A 11 0.989 13.533 -2.308 1.00 0.00 C ATOM 105 O LYS A 11 0.212 12.605 -2.537 1.00 0.00 O ATOM 106 CB LYS A 11 2.239 13.266 -0.158 1.00 0.00 C ATOM 107 CG LYS A 11 2.543 13.785 1.237 1.00 0.00 C ATOM 108 CD LYS A 11 3.351 15.071 1.189 1.00 0.00 C ATOM 109 CE LYS A 11 4.167 15.264 2.458 1.00 0.00 C ATOM 110 NZ LYS A 11 3.301 15.551 3.636 1.00 0.00 N ATOM 0 H LYS A 11 0.021 13.879 0.835 1.00 0.00 H new ATOM 0 HA LYS A 11 1.517 15.120 -0.975 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.902 12.232 -0.086 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.158 13.262 -0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.610 13.960 1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.094 13.028 1.796 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.017 15.052 0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.680 15.919 1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.757 14.368 2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.871 16.084 2.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.894 15.676 4.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.757 16.420 3.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.646 14.757 3.787 1.00 0.00 H new ATOM 124 N PRO A 12 1.714 14.113 -3.276 1.00 0.00 N ATOM 125 CA PRO A 12 1.642 13.693 -4.679 1.00 0.00 C ATOM 126 C PRO A 12 2.261 12.318 -4.904 1.00 0.00 C ATOM 127 O PRO A 12 1.826 11.566 -5.776 1.00 0.00 O ATOM 128 CB PRO A 12 2.446 14.769 -5.413 1.00 0.00 C ATOM 129 CG PRO A 12 3.387 15.303 -4.389 1.00 0.00 C ATOM 130 CD PRO A 12 2.659 15.224 -3.076 1.00 0.00 C ATOM 0 HA PRO A 12 0.613 13.601 -5.025 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.983 14.350 -6.264 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.796 15.553 -5.801 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.306 14.718 -4.361 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.670 16.331 -4.617 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.342 15.027 -2.249 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.141 16.155 -2.847 1.00 0.00 H new ATOM 138 N PHE A 13 3.279 11.995 -4.113 1.00 0.00 N ATOM 139 CA PHE A 13 3.958 10.710 -4.227 1.00 0.00 C ATOM 140 C PHE A 13 3.375 9.698 -3.245 1.00 0.00 C ATOM 141 O PHE A 13 3.274 9.964 -2.047 1.00 0.00 O ATOM 142 CB PHE A 13 5.458 10.878 -3.973 1.00 0.00 C ATOM 143 CG PHE A 13 6.159 11.677 -5.034 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.486 11.101 -6.252 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.492 13.004 -4.815 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.132 11.834 -7.229 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.138 13.742 -5.789 1.00 0.00 C ATOM 148 CZ PHE A 13 7.457 13.156 -6.998 1.00 0.00 C ATOM 0 H PHE A 13 3.652 12.606 -3.386 1.00 0.00 H new ATOM 0 HA PHE A 13 3.807 10.336 -5.240 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.603 11.364 -3.008 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.920 9.893 -3.906 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.233 10.068 -6.439 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.244 13.467 -3.872 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.383 11.373 -8.173 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.393 14.775 -5.605 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.960 13.731 -7.762 1.00 0.00 H new ATOM 158 N LYS A 14 2.993 8.535 -3.761 1.00 0.00 N ATOM 159 CA LYS A 14 2.421 7.481 -2.933 1.00 0.00 C ATOM 160 C LYS A 14 2.868 6.105 -3.417 1.00 0.00 C ATOM 161 O LYS A 14 2.936 5.851 -4.620 1.00 0.00 O ATOM 162 CB LYS A 14 0.893 7.566 -2.946 1.00 0.00 C ATOM 163 CG LYS A 14 0.348 8.826 -2.297 1.00 0.00 C ATOM 164 CD LYS A 14 -1.052 8.611 -1.748 1.00 0.00 C ATOM 165 CE LYS A 14 -2.062 8.397 -2.865 1.00 0.00 C ATOM 166 NZ LYS A 14 -3.425 8.115 -2.335 1.00 0.00 N ATOM 0 H LYS A 14 3.069 8.299 -4.750 1.00 0.00 H new ATOM 0 HA LYS A 14 2.778 7.622 -1.913 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.544 7.519 -3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.485 6.696 -2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.012 9.137 -1.490 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.333 9.635 -3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.055 7.747 -1.083 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.346 9.474 -1.150 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.095 9.283 -3.499 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.738 7.567 -3.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.084 7.975 -3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.399 7.255 -1.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.745 8.917 -1.756 1.00 0.00 H new ATOM 180 N CYS A 15 3.171 5.220 -2.472 1.00 0.00 N ATOM 181 CA CYS A 15 3.610 3.870 -2.802 1.00 0.00 C ATOM 182 C CYS A 15 2.475 3.066 -3.429 1.00 0.00 C ATOM 183 O CYS A 15 1.400 2.928 -2.844 1.00 0.00 O ATOM 184 CB CYS A 15 4.123 3.158 -1.548 1.00 0.00 C ATOM 185 SG CYS A 15 4.849 1.518 -1.869 1.00 0.00 S ATOM 0 H CYS A 15 3.120 5.414 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 15 4.421 3.945 -3.527 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.872 3.787 -1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.299 3.047 -0.843 1.00 0.00 H new ATOM 190 N VAL A 16 2.721 2.536 -4.623 1.00 0.00 N ATOM 191 CA VAL A 16 1.721 1.744 -5.329 1.00 0.00 C ATOM 192 C VAL A 16 1.619 0.340 -4.744 1.00 0.00 C ATOM 193 O VAL A 16 0.866 -0.497 -5.242 1.00 0.00 O ATOM 194 CB VAL A 16 2.045 1.641 -6.831 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.257 0.751 -7.056 1.00 0.00 C ATOM 196 CG2 VAL A 16 0.840 1.120 -7.601 1.00 0.00 C ATOM 0 H VAL A 16 3.605 2.641 -5.122 1.00 0.00 H new ATOM 0 HA VAL A 16 0.767 2.256 -5.205 1.00 0.00 H new ATOM 0 HB VAL A 16 2.282 2.638 -7.203 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.471 0.690 -8.123 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.118 1.171 -6.537 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.052 -0.247 -6.670 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.086 1.053 -8.661 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.570 0.132 -7.229 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.000 1.801 -7.466 1.00 0.00 H new ATOM 206 N GLU A 17 2.381 0.089 -3.684 1.00 0.00 N ATOM 207 CA GLU A 17 2.376 -1.215 -3.032 1.00 0.00 C ATOM 208 C GLU A 17 1.570 -1.173 -1.737 1.00 0.00 C ATOM 209 O GLU A 17 0.915 -2.148 -1.368 1.00 0.00 O ATOM 210 CB GLU A 17 3.807 -1.670 -2.741 1.00 0.00 C ATOM 211 CG GLU A 17 4.710 -1.660 -3.963 1.00 0.00 C ATOM 212 CD GLU A 17 5.874 -2.623 -3.836 1.00 0.00 C ATOM 213 OE1 GLU A 17 5.637 -3.849 -3.861 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.024 -2.150 -3.712 1.00 0.00 O ATOM 0 H GLU A 17 3.009 0.771 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 17 1.906 -1.929 -3.709 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.237 -1.022 -1.977 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.782 -2.678 -2.327 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.124 -1.918 -4.845 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.093 -0.651 -4.119 1.00 0.00 H new ATOM 221 N CYS A 18 1.624 -0.036 -1.051 1.00 0.00 N ATOM 222 CA CYS A 18 0.901 0.135 0.204 1.00 0.00 C ATOM 223 C CYS A 18 0.023 1.383 0.160 1.00 0.00 C ATOM 224 O CYS A 18 -1.091 1.390 0.682 1.00 0.00 O ATOM 225 CB CYS A 18 1.883 0.229 1.373 1.00 0.00 C ATOM 226 SG CYS A 18 2.941 1.712 1.338 1.00 0.00 S ATOM 0 H CYS A 18 2.161 0.781 -1.343 1.00 0.00 H new ATOM 0 HA CYS A 18 0.259 -0.734 0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.321 0.218 2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.518 -0.657 1.373 1.00 0.00 H new ATOM 231 N GLY A 19 0.535 2.438 -0.467 1.00 0.00 N ATOM 232 CA GLY A 19 -0.215 3.676 -0.568 1.00 0.00 C ATOM 233 C GLY A 19 0.280 4.733 0.399 1.00 0.00 C ATOM 234 O GLY A 19 -0.489 5.583 0.848 1.00 0.00 O ATOM 0 H GLY A 19 1.455 2.457 -0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.145 4.058 -1.586 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.269 3.476 -0.375 1.00 0.00 H new ATOM 238 N LYS A 20 1.567 4.681 0.722 1.00 0.00 N ATOM 239 CA LYS A 20 2.165 5.641 1.643 1.00 0.00 C ATOM 240 C LYS A 20 2.185 7.040 1.033 1.00 0.00 C ATOM 241 O LYS A 20 1.668 7.258 -0.061 1.00 0.00 O ATOM 242 CB LYS A 20 3.588 5.212 2.007 1.00 0.00 C ATOM 243 CG LYS A 20 3.680 4.476 3.333 1.00 0.00 C ATOM 244 CD LYS A 20 5.018 4.717 4.012 1.00 0.00 C ATOM 245 CE LYS A 20 5.369 3.588 4.969 1.00 0.00 C ATOM 246 NZ LYS A 20 6.461 3.974 5.905 1.00 0.00 N ATOM 0 H LYS A 20 2.217 3.984 0.360 1.00 0.00 H new ATOM 0 HA LYS A 20 1.557 5.666 2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.979 4.571 1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.226 6.095 2.046 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.874 4.804 3.989 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.542 3.408 3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.799 4.811 3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.986 5.660 4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.484 3.307 5.540 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.673 2.710 4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.671 3.178 6.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.314 4.218 5.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.162 4.796 6.467 1.00 0.00 H new ATOM 260 N GLY A 21 2.787 7.984 1.750 1.00 0.00 N ATOM 261 CA GLY A 21 2.865 9.349 1.262 1.00 0.00 C ATOM 262 C GLY A 21 4.262 9.926 1.373 1.00 0.00 C ATOM 263 O GLY A 21 4.852 9.938 2.454 1.00 0.00 O ATOM 0 H GLY A 21 3.222 7.828 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.545 9.378 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.172 9.973 1.826 1.00 0.00 H new ATOM 267 N PHE A 22 4.794 10.404 0.253 1.00 0.00 N ATOM 268 CA PHE A 22 6.132 10.983 0.229 1.00 0.00 C ATOM 269 C PHE A 22 6.122 12.348 -0.453 1.00 0.00 C ATOM 270 O PHE A 22 5.224 12.655 -1.237 1.00 0.00 O ATOM 271 CB PHE A 22 7.103 10.046 -0.494 1.00 0.00 C ATOM 272 CG PHE A 22 7.214 8.690 0.143 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.199 7.758 0.001 1.00 0.00 C ATOM 274 CD2 PHE A 22 8.333 8.348 0.884 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.298 6.510 0.585 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.439 7.101 1.470 1.00 0.00 C ATOM 277 CZ PHE A 22 7.419 6.181 1.322 1.00 0.00 C ATOM 0 H PHE A 22 4.319 10.402 -0.650 1.00 0.00 H new ATOM 0 HA PHE A 22 6.463 11.114 1.259 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.779 9.927 -1.528 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.090 10.508 -0.520 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.320 8.010 -0.573 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.132 9.064 1.005 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.500 5.792 0.465 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.318 6.846 2.043 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.498 5.207 1.781 1.00 0.00 H new ATOM 287 N SER A 23 7.127 13.162 -0.148 1.00 0.00 N ATOM 288 CA SER A 23 7.232 14.496 -0.728 1.00 0.00 C ATOM 289 C SER A 23 8.171 14.494 -1.930 1.00 0.00 C ATOM 290 O SER A 23 8.132 15.399 -2.764 1.00 0.00 O ATOM 291 CB SER A 23 7.730 15.493 0.321 1.00 0.00 C ATOM 292 OG SER A 23 8.151 16.703 -0.285 1.00 0.00 O ATOM 0 H SER A 23 7.880 12.922 0.497 1.00 0.00 H new ATOM 0 HA SER A 23 6.240 14.798 -1.065 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.935 15.699 1.038 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.557 15.055 0.880 1.00 0.00 H new ATOM 0 HG SER A 23 8.463 17.324 0.406 1.00 0.00 H new ATOM 298 N ARG A 24 9.016 13.471 -2.011 1.00 0.00 N ATOM 299 CA ARG A 24 9.966 13.350 -3.109 1.00 0.00 C ATOM 300 C ARG A 24 9.974 11.931 -3.669 1.00 0.00 C ATOM 301 O ARG A 24 9.657 10.973 -2.963 1.00 0.00 O ATOM 302 CB ARG A 24 11.372 13.732 -2.640 1.00 0.00 C ATOM 303 CG ARG A 24 12.467 13.342 -3.619 1.00 0.00 C ATOM 304 CD ARG A 24 13.849 13.544 -3.017 1.00 0.00 C ATOM 305 NE ARG A 24 13.990 12.866 -1.731 1.00 0.00 N ATOM 306 CZ ARG A 24 13.669 13.422 -0.568 1.00 0.00 C ATOM 307 NH1 ARG A 24 13.191 14.658 -0.530 1.00 0.00 N ATOM 308 NH2 ARG A 24 13.826 12.741 0.560 1.00 0.00 N ATOM 0 H ARG A 24 9.061 12.714 -1.329 1.00 0.00 H new ATOM 0 HA ARG A 24 9.656 14.032 -3.900 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.411 14.809 -2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.568 13.255 -1.680 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.344 12.298 -3.908 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.374 13.937 -4.527 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.604 13.170 -3.709 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.036 14.610 -2.887 1.00 0.00 H new ATOM 0 HE ARG A 24 14.355 11.914 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.069 15.184 -1.395 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.945 15.083 0.364 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.193 11.790 0.535 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.579 13.169 1.453 1.00 0.00 H new ATOM 322 N ARG A 25 10.336 11.803 -4.941 1.00 0.00 N ATOM 323 CA ARG A 25 10.383 10.501 -5.596 1.00 0.00 C ATOM 324 C ARG A 25 11.397 9.587 -4.915 1.00 0.00 C ATOM 325 O ARG A 25 11.067 8.473 -4.507 1.00 0.00 O ATOM 326 CB ARG A 25 10.738 10.663 -7.075 1.00 0.00 C ATOM 327 CG ARG A 25 12.020 11.445 -7.311 1.00 0.00 C ATOM 328 CD ARG A 25 12.121 11.927 -8.750 1.00 0.00 C ATOM 329 NE ARG A 25 13.456 12.426 -9.068 1.00 0.00 N ATOM 330 CZ ARG A 25 13.817 12.841 -10.277 1.00 0.00 C ATOM 331 NH1 ARG A 25 12.947 12.817 -11.277 1.00 0.00 N ATOM 332 NH2 ARG A 25 15.051 13.280 -10.488 1.00 0.00 N ATOM 0 H ARG A 25 10.601 12.585 -5.539 1.00 0.00 H new ATOM 0 HA ARG A 25 9.396 10.045 -5.515 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.836 9.676 -7.527 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.916 11.166 -7.584 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.055 12.300 -6.636 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.879 10.817 -7.075 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.870 11.109 -9.425 1.00 0.00 H new ATOM 0 HD3 ARG A 25 11.389 12.717 -8.920 1.00 0.00 H new ATOM 0 HE ARG A 25 14.149 12.458 -8.321 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.998 12.479 -11.119 1.00 0.00 H new ATOM 0 HH12 ARG A 25 13.227 13.136 -12.204 1.00 0.00 H new ATOM 0 HH21 ARG A 25 15.724 13.299 -9.721 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.327 13.598 -11.417 1.00 0.00 H new ATOM 346 N SER A 26 12.631 10.065 -4.796 1.00 0.00 N ATOM 347 CA SER A 26 13.694 9.288 -4.169 1.00 0.00 C ATOM 348 C SER A 26 13.258 8.777 -2.799 1.00 0.00 C ATOM 349 O SER A 26 13.450 7.607 -2.472 1.00 0.00 O ATOM 350 CB SER A 26 14.960 10.136 -4.030 1.00 0.00 C ATOM 351 OG SER A 26 15.940 9.467 -3.255 1.00 0.00 O ATOM 0 H SER A 26 12.920 10.986 -5.125 1.00 0.00 H new ATOM 0 HA SER A 26 13.908 8.430 -4.806 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.363 10.358 -5.018 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.713 11.090 -3.565 1.00 0.00 H new ATOM 0 HG SER A 26 16.739 10.029 -3.182 1.00 0.00 H new ATOM 357 N ALA A 27 12.671 9.664 -2.004 1.00 0.00 N ATOM 358 CA ALA A 27 12.205 9.304 -0.670 1.00 0.00 C ATOM 359 C ALA A 27 11.216 8.145 -0.729 1.00 0.00 C ATOM 360 O ALA A 27 11.088 7.376 0.225 1.00 0.00 O ATOM 361 CB ALA A 27 11.571 10.508 0.011 1.00 0.00 C ATOM 0 H ALA A 27 12.506 10.638 -2.260 1.00 0.00 H new ATOM 0 HA ALA A 27 13.067 8.983 -0.085 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.228 10.224 1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 27 12.307 11.308 0.095 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.724 10.856 -0.580 1.00 0.00 H new ATOM 367 N LEU A 28 10.518 8.025 -1.853 1.00 0.00 N ATOM 368 CA LEU A 28 9.539 6.959 -2.035 1.00 0.00 C ATOM 369 C LEU A 28 10.186 5.727 -2.660 1.00 0.00 C ATOM 370 O LEU A 28 9.805 4.596 -2.362 1.00 0.00 O ATOM 371 CB LEU A 28 8.385 7.445 -2.914 1.00 0.00 C ATOM 372 CG LEU A 28 7.576 6.357 -3.621 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.881 5.463 -2.606 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.562 6.979 -4.570 1.00 0.00 C ATOM 0 H LEU A 28 10.612 8.652 -2.652 1.00 0.00 H new ATOM 0 HA LEU A 28 9.150 6.684 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.705 8.031 -2.295 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.789 8.118 -3.670 1.00 0.00 H new ATOM 0 HG LEU A 28 8.262 5.743 -4.205 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.310 4.695 -3.128 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.627 4.990 -1.967 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.207 6.063 -1.994 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.995 6.190 -5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.881 7.617 -4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.083 7.576 -5.319 1.00 0.00 H new ATOM 386 N ASN A 29 11.167 5.956 -3.528 1.00 0.00 N ATOM 387 CA ASN A 29 11.868 4.864 -4.194 1.00 0.00 C ATOM 388 C ASN A 29 12.653 4.028 -3.188 1.00 0.00 C ATOM 389 O ASN A 29 12.820 2.821 -3.364 1.00 0.00 O ATOM 390 CB ASN A 29 12.812 5.415 -5.264 1.00 0.00 C ATOM 391 CG ASN A 29 12.073 6.159 -6.359 1.00 0.00 C ATOM 392 OD1 ASN A 29 10.963 5.786 -6.739 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.687 7.219 -6.873 1.00 0.00 N ATOM 0 H ASN A 29 11.494 6.887 -3.786 1.00 0.00 H new ATOM 0 HA ASN A 29 11.125 4.224 -4.669 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.534 6.085 -4.797 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.377 4.593 -5.704 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.238 7.759 -7.613 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.607 7.493 -6.528 1.00 0.00 H new ATOM 400 N VAL A 30 13.133 4.679 -2.133 1.00 0.00 N ATOM 401 CA VAL A 30 13.900 3.996 -1.097 1.00 0.00 C ATOM 402 C VAL A 30 13.004 3.098 -0.253 1.00 0.00 C ATOM 403 O VAL A 30 13.389 1.987 0.115 1.00 0.00 O ATOM 404 CB VAL A 30 14.617 5.000 -0.176 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.632 6.024 0.367 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.321 4.272 0.959 1.00 0.00 C ATOM 0 H VAL A 30 13.004 5.678 -1.973 1.00 0.00 H new ATOM 0 HA VAL A 30 14.646 3.385 -1.606 1.00 0.00 H new ATOM 0 HB VAL A 30 15.370 5.529 -0.760 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.157 6.725 1.016 1.00 0.00 H new ATOM 0 HG12 VAL A 30 13.178 6.567 -0.462 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.855 5.515 0.937 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.823 4.997 1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.589 3.716 1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 30 16.057 3.581 0.547 1.00 0.00 H new ATOM 416 N HIS A 31 11.805 3.585 0.052 1.00 0.00 N ATOM 417 CA HIS A 31 10.852 2.825 0.854 1.00 0.00 C ATOM 418 C HIS A 31 10.294 1.646 0.062 1.00 0.00 C ATOM 419 O HIS A 31 9.783 0.685 0.637 1.00 0.00 O ATOM 420 CB HIS A 31 9.710 3.729 1.318 1.00 0.00 C ATOM 421 CG HIS A 31 8.411 3.005 1.503 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.090 2.316 2.653 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.349 2.868 0.675 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.888 1.785 2.524 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.416 2.106 1.333 1.00 0.00 N ATOM 0 H HIS A 31 11.470 4.502 -0.244 1.00 0.00 H new ATOM 0 HA HIS A 31 11.377 2.437 1.727 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.991 4.201 2.259 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.571 4.528 0.590 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.688 2.230 3.475 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.254 3.281 -0.318 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.378 1.189 3.266 1.00 0.00 H new ATOM 433 N HIS A 32 10.396 1.727 -1.261 1.00 0.00 N ATOM 434 CA HIS A 32 9.901 0.667 -2.132 1.00 0.00 C ATOM 435 C HIS A 32 10.662 -0.633 -1.891 1.00 0.00 C ATOM 436 O HIS A 32 10.077 -1.717 -1.893 1.00 0.00 O ATOM 437 CB HIS A 32 10.028 1.082 -3.598 1.00 0.00 C ATOM 438 CG HIS A 32 8.813 1.776 -4.132 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.877 2.827 -5.023 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.497 1.564 -3.897 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.653 3.232 -5.311 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.798 2.482 -4.641 1.00 0.00 N ATOM 0 H HIS A 32 10.817 2.515 -1.753 1.00 0.00 H new ATOM 0 HA HIS A 32 8.849 0.500 -1.899 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.890 1.741 -3.707 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.225 0.196 -4.202 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.075 0.813 -3.246 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.396 4.039 -5.981 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.782 2.570 -4.671 1.00 0.00 H new ATOM 450 N LYS A 33 11.969 -0.519 -1.685 1.00 0.00 N ATOM 451 CA LYS A 33 12.811 -1.684 -1.442 1.00 0.00 C ATOM 452 C LYS A 33 12.313 -2.473 -0.236 1.00 0.00 C ATOM 453 O LYS A 33 12.646 -3.648 -0.069 1.00 0.00 O ATOM 454 CB LYS A 33 14.263 -1.253 -1.219 1.00 0.00 C ATOM 455 CG LYS A 33 15.028 -1.002 -2.506 1.00 0.00 C ATOM 456 CD LYS A 33 15.047 0.474 -2.866 1.00 0.00 C ATOM 457 CE LYS A 33 16.287 1.165 -2.319 1.00 0.00 C ATOM 458 NZ LYS A 33 17.480 0.922 -3.177 1.00 0.00 N ATOM 0 H LYS A 33 12.469 0.370 -1.681 1.00 0.00 H new ATOM 0 HA LYS A 33 12.760 -2.327 -2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.275 -0.345 -0.616 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.778 -2.023 -0.645 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.050 -1.364 -2.399 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.572 -1.569 -3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 33 15.015 0.586 -3.950 1.00 0.00 H new ATOM 0 HD3 LYS A 33 14.155 0.958 -2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 33 16.104 2.237 -2.247 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.487 0.807 -1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.304 1.409 -2.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.670 -0.099 -3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.299 1.286 -4.134 1.00 0.00 H new ATOM 472 N LEU A 34 11.512 -1.823 0.601 1.00 0.00 N ATOM 473 CA LEU A 34 10.966 -2.465 1.792 1.00 0.00 C ATOM 474 C LEU A 34 9.800 -3.380 1.431 1.00 0.00 C ATOM 475 O LEU A 34 9.247 -4.067 2.290 1.00 0.00 O ATOM 476 CB LEU A 34 10.507 -1.409 2.799 1.00 0.00 C ATOM 477 CG LEU A 34 11.589 -0.461 3.317 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.961 0.730 4.024 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.541 -1.197 4.250 1.00 0.00 C ATOM 0 H LEU A 34 11.226 -0.852 0.477 1.00 0.00 H new ATOM 0 HA LEU A 34 11.753 -3.070 2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.720 -0.813 2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.060 -1.919 3.652 1.00 0.00 H new ATOM 0 HG LEU A 34 12.160 -0.092 2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.746 1.394 4.386 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.321 1.271 3.327 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.365 0.380 4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.305 -0.507 4.609 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.984 -1.595 5.098 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.017 -2.017 3.712 1.00 0.00 H new ATOM 491 N HIS A 35 9.433 -3.386 0.153 1.00 0.00 N ATOM 492 CA HIS A 35 8.334 -4.220 -0.323 1.00 0.00 C ATOM 493 C HIS A 35 8.856 -5.369 -1.179 1.00 0.00 C ATOM 494 O HIS A 35 8.445 -6.518 -1.013 1.00 0.00 O ATOM 495 CB HIS A 35 7.340 -3.380 -1.125 1.00 0.00 C ATOM 496 CG HIS A 35 6.415 -2.568 -0.272 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.444 -3.129 0.530 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.319 -1.230 -0.096 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.788 -2.171 1.160 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.301 -1.008 0.798 1.00 0.00 N ATOM 0 H HIS A 35 9.880 -2.823 -0.571 1.00 0.00 H new ATOM 0 HA HIS A 35 7.826 -4.640 0.545 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.892 -2.712 -1.786 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.749 -4.040 -1.760 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.261 -4.128 0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.930 -0.476 -0.571 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.972 -2.314 1.853 1.00 0.00 H new ATOM 508 N THR A 36 9.764 -5.052 -2.098 1.00 0.00 N ATOM 509 CA THR A 36 10.340 -6.057 -2.982 1.00 0.00 C ATOM 510 C THR A 36 10.593 -7.363 -2.238 1.00 0.00 C ATOM 511 O THR A 36 10.865 -7.363 -1.038 1.00 0.00 O ATOM 512 CB THR A 36 11.662 -5.568 -3.602 1.00 0.00 C ATOM 513 OG1 THR A 36 12.534 -5.081 -2.575 1.00 0.00 O ATOM 514 CG2 THR A 36 11.408 -4.468 -4.622 1.00 0.00 C ATOM 0 H THR A 36 10.116 -4.107 -2.249 1.00 0.00 H new ATOM 0 HA THR A 36 9.616 -6.230 -3.778 1.00 0.00 H new ATOM 0 HB THR A 36 12.133 -6.410 -4.109 1.00 0.00 H new ATOM 0 HG1 THR A 36 13.373 -4.773 -2.977 1.00 0.00 H new ATOM 0 HG21 THR A 36 12.357 -4.139 -5.046 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.768 -4.850 -5.417 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.917 -3.626 -4.134 1.00 0.00 H new ATOM 522 N GLY A 37 10.503 -8.477 -2.959 1.00 0.00 N ATOM 523 CA GLY A 37 10.726 -9.775 -2.350 1.00 0.00 C ATOM 524 C GLY A 37 12.196 -10.138 -2.280 1.00 0.00 C ATOM 525 O GLY A 37 12.897 -9.734 -1.353 1.00 0.00 O ATOM 0 H GLY A 37 10.280 -8.503 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.306 -9.778 -1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.194 -10.537 -2.920 1.00 0.00 H new ATOM 529 N GLU A 38 12.663 -10.903 -3.262 1.00 0.00 N ATOM 530 CA GLU A 38 14.059 -11.322 -3.305 1.00 0.00 C ATOM 531 C GLU A 38 14.820 -10.566 -4.390 1.00 0.00 C ATOM 532 O GLU A 38 14.240 -10.135 -5.387 1.00 0.00 O ATOM 533 CB GLU A 38 14.155 -12.828 -3.554 1.00 0.00 C ATOM 534 CG GLU A 38 13.955 -13.666 -2.302 1.00 0.00 C ATOM 535 CD GLU A 38 12.510 -13.693 -1.843 1.00 0.00 C ATOM 536 OE1 GLU A 38 11.614 -13.795 -2.706 1.00 0.00 O ATOM 537 OE2 GLU A 38 12.276 -13.613 -0.619 1.00 0.00 O ATOM 0 H GLU A 38 12.096 -11.245 -4.038 1.00 0.00 H new ATOM 0 HA GLU A 38 14.511 -11.091 -2.340 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.409 -13.113 -4.295 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.132 -13.056 -3.981 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.290 -14.685 -2.494 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.579 -13.270 -1.501 1.00 0.00 H new ATOM 544 N LYS A 39 16.124 -10.409 -4.189 1.00 0.00 N ATOM 545 CA LYS A 39 16.967 -9.706 -5.149 1.00 0.00 C ATOM 546 C LYS A 39 16.888 -10.361 -6.525 1.00 0.00 C ATOM 547 O LYS A 39 17.224 -11.533 -6.701 1.00 0.00 O ATOM 548 CB LYS A 39 18.419 -9.686 -4.665 1.00 0.00 C ATOM 549 CG LYS A 39 19.224 -8.516 -5.205 1.00 0.00 C ATOM 550 CD LYS A 39 19.083 -7.287 -4.323 1.00 0.00 C ATOM 551 CE LYS A 39 19.427 -6.015 -5.081 1.00 0.00 C ATOM 552 NZ LYS A 39 18.430 -5.717 -6.146 1.00 0.00 N ATOM 0 H LYS A 39 16.620 -10.759 -3.370 1.00 0.00 H new ATOM 0 HA LYS A 39 16.604 -8.682 -5.232 1.00 0.00 H new ATOM 0 HB2 LYS A 39 18.430 -9.652 -3.576 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.904 -10.617 -4.959 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.275 -8.797 -5.273 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.891 -8.280 -6.216 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.062 -7.223 -3.947 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.737 -7.383 -3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.475 -5.178 -4.384 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.416 -6.115 -5.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.501 -4.716 -6.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.619 -6.315 -6.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.473 -5.912 -5.790 1.00 0.00 H new ATOM 566 N PRO A 40 16.436 -9.589 -7.524 1.00 0.00 N ATOM 567 CA PRO A 40 16.305 -10.074 -8.901 1.00 0.00 C ATOM 568 C PRO A 40 17.657 -10.309 -9.564 1.00 0.00 C ATOM 569 O PRO A 40 17.797 -11.185 -10.418 1.00 0.00 O ATOM 570 CB PRO A 40 15.553 -8.941 -9.605 1.00 0.00 C ATOM 571 CG PRO A 40 15.873 -7.722 -8.810 1.00 0.00 C ATOM 572 CD PRO A 40 16.018 -8.184 -7.386 1.00 0.00 C ATOM 0 HA PRO A 40 15.795 -11.036 -8.948 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.877 -8.835 -10.640 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.480 -9.130 -9.624 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.792 -7.255 -9.164 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.082 -6.978 -8.900 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.760 -7.595 -6.846 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.080 -8.096 -6.837 1.00 0.00 H new ATOM 580 N SER A 41 18.651 -9.521 -9.167 1.00 0.00 N ATOM 581 CA SER A 41 19.993 -9.642 -9.725 1.00 0.00 C ATOM 582 C SER A 41 20.891 -10.465 -8.808 1.00 0.00 C ATOM 583 O SER A 41 21.328 -9.991 -7.759 1.00 0.00 O ATOM 584 CB SER A 41 20.603 -8.256 -9.947 1.00 0.00 C ATOM 585 OG SER A 41 19.828 -7.498 -10.860 1.00 0.00 O ATOM 0 H SER A 41 18.552 -8.792 -8.461 1.00 0.00 H new ATOM 0 HA SER A 41 19.916 -10.155 -10.684 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.670 -7.728 -8.996 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.620 -8.359 -10.326 1.00 0.00 H new ATOM 0 HG SER A 41 20.238 -6.616 -10.984 1.00 0.00 H new ATOM 591 N GLY A 42 21.164 -11.702 -9.210 1.00 0.00 N ATOM 592 CA GLY A 42 22.009 -12.573 -8.414 1.00 0.00 C ATOM 593 C GLY A 42 21.350 -12.989 -7.114 1.00 0.00 C ATOM 594 O GLY A 42 20.273 -12.511 -6.758 1.00 0.00 O ATOM 0 H GLY A 42 20.815 -12.117 -10.074 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.257 -13.463 -8.993 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.947 -12.063 -8.195 1.00 0.00 H new ATOM 598 N PRO A 43 22.003 -13.904 -6.382 1.00 0.00 N ATOM 599 CA PRO A 43 21.491 -14.406 -5.103 1.00 0.00 C ATOM 600 C PRO A 43 21.538 -13.350 -4.004 1.00 0.00 C ATOM 601 O PRO A 43 22.598 -12.802 -3.702 1.00 0.00 O ATOM 602 CB PRO A 43 22.437 -15.564 -4.773 1.00 0.00 C ATOM 603 CG PRO A 43 23.701 -15.236 -5.489 1.00 0.00 C ATOM 604 CD PRO A 43 23.291 -14.518 -6.745 1.00 0.00 C ATOM 0 HA PRO A 43 20.443 -14.699 -5.170 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.601 -15.648 -3.699 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.028 -16.517 -5.108 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.346 -14.609 -4.874 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.263 -16.140 -5.722 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.026 -13.768 -7.037 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.186 -15.205 -7.585 1.00 0.00 H new ATOM 612 N SER A 44 20.383 -13.069 -3.410 1.00 0.00 N ATOM 613 CA SER A 44 20.292 -12.075 -2.347 1.00 0.00 C ATOM 614 C SER A 44 21.133 -12.489 -1.143 1.00 0.00 C ATOM 615 O SER A 44 21.541 -13.645 -1.024 1.00 0.00 O ATOM 616 CB SER A 44 18.835 -11.882 -1.923 1.00 0.00 C ATOM 617 OG SER A 44 18.621 -10.578 -1.412 1.00 0.00 O ATOM 0 H SER A 44 19.497 -13.516 -3.647 1.00 0.00 H new ATOM 0 HA SER A 44 20.679 -11.131 -2.732 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.179 -12.054 -2.776 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.573 -12.620 -1.165 1.00 0.00 H new ATOM 0 HG SER A 44 17.682 -10.479 -1.150 1.00 0.00 H new ATOM 623 N SER A 45 21.388 -11.537 -0.251 1.00 0.00 N ATOM 624 CA SER A 45 22.183 -11.800 0.942 1.00 0.00 C ATOM 625 C SER A 45 21.967 -10.713 1.990 1.00 0.00 C ATOM 626 O SER A 45 21.236 -9.751 1.761 1.00 0.00 O ATOM 627 CB SER A 45 23.668 -11.890 0.582 1.00 0.00 C ATOM 628 OG SER A 45 24.151 -10.648 0.101 1.00 0.00 O ATOM 0 H SER A 45 21.055 -10.576 -0.332 1.00 0.00 H new ATOM 0 HA SER A 45 21.860 -12.753 1.361 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.241 -12.192 1.459 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.816 -12.660 -0.176 1.00 0.00 H new ATOM 0 HG SER A 45 25.102 -10.731 -0.121 1.00 0.00 H new ATOM 634 N GLY A 46 22.611 -10.873 3.142 1.00 0.00 N ATOM 635 CA GLY A 46 22.476 -9.899 4.209 1.00 0.00 C ATOM 636 C GLY A 46 21.131 -9.979 4.902 1.00 0.00 C ATOM 637 O GLY A 46 20.172 -9.377 4.420 1.00 0.00 O ATOM 0 H GLY A 46 23.224 -11.660 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.268 -10.055 4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.612 -8.897 3.801 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 200 4.972 0.978 0.414 1.00 0.00 ZN