USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 306 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.0687 (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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.368 X(o=0.37,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.78! C(o=-3.8!,f=-3.8!) USER MOD Single : A 30 GLN : amide:sc= -1.87 K(o=-1.9,f=-0.34) USER MOD Single : A 32 HIS : no HD1:sc= -2.63! C(o=-2.6!,f=-4!) USER MOD Single : A 33 SER OG : rot -62:sc= 0.567 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 34:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.136 -0.147 -24.574 1.00 0.00 N ATOM 2 CA GLY A 1 -8.314 -1.291 -24.226 1.00 0.00 C ATOM 3 C GLY A 1 -9.053 -2.605 -24.384 1.00 0.00 C ATOM 4 O GLY A 1 -10.051 -2.682 -25.100 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.604 0.482 -25.208 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.999 -0.473 -25.054 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.394 0.371 -23.710 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.424 -1.300 -24.855 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.974 -1.190 -23.195 1.00 0.00 H new ATOM 8 N SER A 2 -8.561 -3.642 -23.714 1.00 0.00 N ATOM 9 CA SER A 2 -9.179 -4.961 -23.787 1.00 0.00 C ATOM 10 C SER A 2 -9.948 -5.273 -22.507 1.00 0.00 C ATOM 11 O SER A 2 -9.362 -5.660 -21.496 1.00 0.00 O ATOM 12 CB SER A 2 -8.114 -6.033 -24.029 1.00 0.00 C ATOM 13 OG SER A 2 -8.657 -7.334 -23.881 1.00 0.00 O ATOM 0 H SER A 2 -7.737 -3.595 -23.115 1.00 0.00 H new ATOM 0 HA SER A 2 -9.881 -4.960 -24.621 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.701 -5.920 -25.031 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.291 -5.897 -23.328 1.00 0.00 H new ATOM 0 HG SER A 2 -7.957 -8.001 -24.042 1.00 0.00 H new ATOM 19 N SER A 3 -11.265 -5.101 -22.559 1.00 0.00 N ATOM 20 CA SER A 3 -12.116 -5.360 -21.403 1.00 0.00 C ATOM 21 C SER A 3 -12.879 -6.670 -21.573 1.00 0.00 C ATOM 22 O SER A 3 -13.130 -7.115 -22.692 1.00 0.00 O ATOM 23 CB SER A 3 -13.100 -4.207 -21.200 1.00 0.00 C ATOM 24 OG SER A 3 -13.673 -4.248 -19.904 1.00 0.00 O ATOM 0 H SER A 3 -11.766 -4.784 -23.389 1.00 0.00 H new ATOM 0 HA SER A 3 -11.477 -5.443 -20.524 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.586 -3.257 -21.344 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.888 -4.260 -21.951 1.00 0.00 H new ATOM 0 HG SER A 3 -14.297 -3.500 -19.798 1.00 0.00 H new ATOM 30 N GLY A 4 -13.244 -7.285 -20.451 1.00 0.00 N ATOM 31 CA GLY A 4 -13.974 -8.538 -20.496 1.00 0.00 C ATOM 32 C GLY A 4 -13.802 -9.355 -19.232 1.00 0.00 C ATOM 33 O GLY A 4 -12.930 -9.066 -18.412 1.00 0.00 O ATOM 0 H GLY A 4 -13.047 -6.937 -19.513 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.033 -8.332 -20.651 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.635 -9.122 -21.351 1.00 0.00 H new ATOM 37 N SER A 5 -14.636 -10.378 -19.071 1.00 0.00 N ATOM 38 CA SER A 5 -14.575 -11.236 -17.894 1.00 0.00 C ATOM 39 C SER A 5 -13.796 -12.513 -18.192 1.00 0.00 C ATOM 40 O SER A 5 -14.370 -13.522 -18.603 1.00 0.00 O ATOM 41 CB SER A 5 -15.986 -11.585 -17.418 1.00 0.00 C ATOM 42 OG SER A 5 -15.960 -12.648 -16.481 1.00 0.00 O ATOM 0 H SER A 5 -15.362 -10.632 -19.741 1.00 0.00 H new ATOM 0 HA SER A 5 -14.057 -10.692 -17.104 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.448 -10.708 -16.965 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.603 -11.864 -18.272 1.00 0.00 H new ATOM 0 HG SER A 5 -16.874 -12.851 -16.191 1.00 0.00 H new ATOM 48 N SER A 6 -12.484 -12.461 -17.983 1.00 0.00 N ATOM 49 CA SER A 6 -11.624 -13.612 -18.233 1.00 0.00 C ATOM 50 C SER A 6 -10.563 -13.744 -17.145 1.00 0.00 C ATOM 51 O SER A 6 -10.033 -12.747 -16.654 1.00 0.00 O ATOM 52 CB SER A 6 -10.954 -13.486 -19.602 1.00 0.00 C ATOM 53 OG SER A 6 -9.854 -12.594 -19.552 1.00 0.00 O ATOM 0 H SER A 6 -11.994 -11.634 -17.641 1.00 0.00 H new ATOM 0 HA SER A 6 -12.245 -14.508 -18.221 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.616 -14.467 -19.936 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.680 -13.132 -20.334 1.00 0.00 H new ATOM 0 HG SER A 6 -9.442 -12.532 -20.439 1.00 0.00 H new ATOM 59 N GLY A 7 -10.258 -14.983 -16.771 1.00 0.00 N ATOM 60 CA GLY A 7 -9.262 -15.224 -15.743 1.00 0.00 C ATOM 61 C GLY A 7 -9.674 -16.321 -14.783 1.00 0.00 C ATOM 62 O GLY A 7 -10.721 -16.947 -14.954 1.00 0.00 O ATOM 0 H GLY A 7 -10.683 -15.824 -17.162 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.316 -15.493 -16.214 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.090 -14.303 -15.185 1.00 0.00 H new ATOM 66 N THR A 8 -8.848 -16.559 -13.768 1.00 0.00 N ATOM 67 CA THR A 8 -9.131 -17.590 -12.778 1.00 0.00 C ATOM 68 C THR A 8 -9.936 -17.027 -11.612 1.00 0.00 C ATOM 69 O THR A 8 -10.868 -17.665 -11.124 1.00 0.00 O ATOM 70 CB THR A 8 -7.833 -18.219 -12.235 1.00 0.00 C ATOM 71 OG1 THR A 8 -8.146 -19.301 -11.351 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.996 -17.182 -11.501 1.00 0.00 C ATOM 0 H THR A 8 -7.978 -16.051 -13.611 1.00 0.00 H new ATOM 0 HA THR A 8 -9.716 -18.360 -13.282 1.00 0.00 H new ATOM 0 HB THR A 8 -7.256 -18.596 -13.079 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.316 -19.696 -11.011 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.085 -17.649 -11.127 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.735 -16.374 -12.185 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.567 -16.779 -10.665 1.00 0.00 H new ATOM 80 N GLY A 9 -9.569 -15.828 -11.170 1.00 0.00 N ATOM 81 CA GLY A 9 -10.269 -15.199 -10.065 1.00 0.00 C ATOM 82 C GLY A 9 -9.682 -13.850 -9.700 1.00 0.00 C ATOM 83 O GLY A 9 -8.466 -13.710 -9.570 1.00 0.00 O ATOM 0 H GLY A 9 -8.800 -15.281 -11.557 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.320 -15.076 -10.328 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.233 -15.855 -9.195 1.00 0.00 H new ATOM 87 N GLU A 10 -10.548 -12.855 -9.535 1.00 0.00 N ATOM 88 CA GLU A 10 -10.106 -11.510 -9.185 1.00 0.00 C ATOM 89 C GLU A 10 -9.517 -11.479 -7.778 1.00 0.00 C ATOM 90 O GLU A 10 -10.091 -12.033 -6.840 1.00 0.00 O ATOM 91 CB GLU A 10 -11.273 -10.525 -9.283 1.00 0.00 C ATOM 92 CG GLU A 10 -11.521 -10.013 -10.691 1.00 0.00 C ATOM 93 CD GLU A 10 -10.659 -8.814 -11.036 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.510 -9.016 -11.480 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.136 -7.672 -10.862 1.00 0.00 O ATOM 0 H GLU A 10 -11.558 -12.955 -9.638 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.330 -11.215 -9.891 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.178 -11.010 -8.917 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.078 -9.677 -8.626 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.326 -10.814 -11.404 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.572 -9.742 -10.795 1.00 0.00 H new ATOM 102 N LYS A 11 -8.367 -10.829 -7.639 1.00 0.00 N ATOM 103 CA LYS A 11 -7.698 -10.724 -6.347 1.00 0.00 C ATOM 104 C LYS A 11 -8.673 -10.272 -5.265 1.00 0.00 C ATOM 105 O LYS A 11 -9.589 -9.486 -5.509 1.00 0.00 O ATOM 106 CB LYS A 11 -6.526 -9.744 -6.435 1.00 0.00 C ATOM 107 CG LYS A 11 -5.371 -10.252 -7.281 1.00 0.00 C ATOM 108 CD LYS A 11 -4.620 -9.108 -7.943 1.00 0.00 C ATOM 109 CE LYS A 11 -3.543 -9.621 -8.886 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.933 -8.520 -9.683 1.00 0.00 N ATOM 0 H LYS A 11 -7.878 -10.366 -8.405 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.319 -11.711 -6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.882 -8.801 -6.850 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.163 -9.533 -5.429 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.686 -10.825 -6.657 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.749 -10.931 -8.045 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.321 -8.482 -8.495 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.166 -8.478 -7.178 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.767 -10.126 -8.311 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.973 -10.362 -9.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.204 -8.911 -10.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.669 -8.054 -10.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.500 -7.826 -9.041 1.00 0.00 H new ATOM 124 N PRO A 12 -8.473 -10.777 -4.038 1.00 0.00 N ATOM 125 CA PRO A 12 -9.323 -10.436 -2.894 1.00 0.00 C ATOM 126 C PRO A 12 -9.131 -8.994 -2.438 1.00 0.00 C ATOM 127 O PRO A 12 -10.050 -8.375 -1.901 1.00 0.00 O ATOM 128 CB PRO A 12 -8.858 -11.407 -1.805 1.00 0.00 C ATOM 129 CG PRO A 12 -7.454 -11.743 -2.172 1.00 0.00 C ATOM 130 CD PRO A 12 -7.401 -11.718 -3.674 1.00 0.00 C ATOM 0 HA PRO A 12 -10.383 -10.519 -3.135 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.910 -10.949 -0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.484 -12.299 -1.776 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.756 -11.023 -1.745 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.174 -12.724 -1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.430 -11.380 -4.036 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.573 -12.707 -4.099 1.00 0.00 H new ATOM 138 N TYR A 13 -7.933 -8.464 -2.656 1.00 0.00 N ATOM 139 CA TYR A 13 -7.620 -7.094 -2.265 1.00 0.00 C ATOM 140 C TYR A 13 -7.566 -6.179 -3.485 1.00 0.00 C ATOM 141 O TYR A 13 -7.075 -6.566 -4.545 1.00 0.00 O ATOM 142 CB TYR A 13 -6.287 -7.046 -1.517 1.00 0.00 C ATOM 143 CG TYR A 13 -6.033 -8.261 -0.653 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.071 -8.880 0.031 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.755 -8.790 -0.522 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.844 -9.990 0.822 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.518 -9.900 0.265 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.566 -10.496 0.936 1.00 0.00 C ATOM 149 OH TYR A 13 -5.335 -11.602 1.722 1.00 0.00 O ATOM 0 H TYR A 13 -7.162 -8.962 -3.101 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.412 -6.742 -1.604 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.477 -6.949 -2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.263 -6.154 -0.891 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.073 -8.487 -0.057 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.932 -8.325 -1.045 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.663 -10.459 1.348 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.518 -10.299 0.355 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.382 -11.831 1.693 1.00 0.00 H new ATOM 159 N LYS A 14 -8.073 -4.962 -3.325 1.00 0.00 N ATOM 160 CA LYS A 14 -8.082 -3.988 -4.411 1.00 0.00 C ATOM 161 C LYS A 14 -8.147 -2.565 -3.865 1.00 0.00 C ATOM 162 O LYS A 14 -8.984 -2.252 -3.017 1.00 0.00 O ATOM 163 CB LYS A 14 -9.269 -4.243 -5.343 1.00 0.00 C ATOM 164 CG LYS A 14 -9.467 -3.157 -6.386 1.00 0.00 C ATOM 165 CD LYS A 14 -10.930 -3.014 -6.771 1.00 0.00 C ATOM 166 CE LYS A 14 -11.085 -2.543 -8.209 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.508 -2.276 -8.555 1.00 0.00 N ATOM 0 H LYS A 14 -8.483 -4.626 -2.454 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.155 -4.100 -4.974 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.125 -5.198 -5.848 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.177 -4.332 -4.746 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.097 -2.208 -5.999 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.878 -3.391 -7.273 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.436 -3.971 -6.644 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.416 -2.305 -6.101 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.499 -1.637 -8.359 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.683 -3.299 -8.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.571 -1.957 -9.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.064 -3.147 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.885 -1.537 -7.928 1.00 0.00 H new ATOM 181 N CYS A 15 -7.261 -1.706 -4.357 1.00 0.00 N ATOM 182 CA CYS A 15 -7.218 -0.316 -3.920 1.00 0.00 C ATOM 183 C CYS A 15 -8.572 0.359 -4.119 1.00 0.00 C ATOM 184 O CYS A 15 -9.497 -0.236 -4.672 1.00 0.00 O ATOM 185 CB CYS A 15 -6.137 0.448 -4.687 1.00 0.00 C ATOM 186 SG CYS A 15 -5.368 1.800 -3.738 1.00 0.00 S ATOM 0 H CYS A 15 -6.562 -1.949 -5.059 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.978 -0.303 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.361 -0.253 -4.995 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.574 0.860 -5.597 1.00 0.00 H new ATOM 191 N GLN A 16 -8.679 1.603 -3.664 1.00 0.00 N ATOM 192 CA GLN A 16 -9.920 2.358 -3.792 1.00 0.00 C ATOM 193 C GLN A 16 -9.672 3.701 -4.471 1.00 0.00 C ATOM 194 O GLN A 16 -10.566 4.262 -5.106 1.00 0.00 O ATOM 195 CB GLN A 16 -10.552 2.577 -2.416 1.00 0.00 C ATOM 196 CG GLN A 16 -10.616 1.317 -1.568 1.00 0.00 C ATOM 197 CD GLN A 16 -11.815 0.451 -1.900 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.942 0.754 -1.508 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.578 -0.635 -2.627 1.00 0.00 N ATOM 0 H GLN A 16 -7.922 2.109 -3.204 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.606 1.780 -4.411 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.982 3.337 -1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.561 2.968 -2.547 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.703 0.739 -1.714 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.653 1.594 -0.514 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.628 -0.848 -2.931 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.346 -1.256 -2.882 1.00 0.00 H new ATOM 208 N VAL A 17 -8.453 4.213 -4.332 1.00 0.00 N ATOM 209 CA VAL A 17 -8.088 5.491 -4.932 1.00 0.00 C ATOM 210 C VAL A 17 -7.779 5.332 -6.417 1.00 0.00 C ATOM 211 O VAL A 17 -8.154 6.174 -7.233 1.00 0.00 O ATOM 212 CB VAL A 17 -6.866 6.112 -4.229 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.246 6.616 -2.845 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.730 5.104 -4.145 1.00 0.00 C ATOM 0 H VAL A 17 -7.702 3.762 -3.809 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.944 6.154 -4.810 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.523 6.963 -4.818 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.371 7.051 -2.363 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -8.025 7.373 -2.935 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.615 5.785 -2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.875 5.560 -3.646 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.058 4.232 -3.579 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.441 4.797 -5.150 1.00 0.00 H new ATOM 224 N CYS A 18 -7.095 4.246 -6.760 1.00 0.00 N ATOM 225 CA CYS A 18 -6.735 3.975 -8.147 1.00 0.00 C ATOM 226 C CYS A 18 -7.478 2.750 -8.672 1.00 0.00 C ATOM 227 O CYS A 18 -7.778 2.655 -9.862 1.00 0.00 O ATOM 228 CB CYS A 18 -5.225 3.762 -8.272 1.00 0.00 C ATOM 229 SG CYS A 18 -4.623 2.230 -7.492 1.00 0.00 S ATOM 0 H CYS A 18 -6.779 3.539 -6.096 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.024 4.838 -8.747 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.957 3.749 -9.328 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.711 4.612 -7.823 1.00 0.00 H new ATOM 234 N GLY A 19 -7.772 1.813 -7.775 1.00 0.00 N ATOM 235 CA GLY A 19 -8.477 0.607 -8.166 1.00 0.00 C ATOM 236 C GLY A 19 -7.535 -0.535 -8.493 1.00 0.00 C ATOM 237 O GLY A 19 -7.879 -1.434 -9.261 1.00 0.00 O ATOM 0 H GLY A 19 -7.534 1.868 -6.785 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.145 0.303 -7.360 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.100 0.820 -9.034 1.00 0.00 H new ATOM 241 N LYS A 20 -6.342 -0.500 -7.910 1.00 0.00 N ATOM 242 CA LYS A 20 -5.346 -1.540 -8.142 1.00 0.00 C ATOM 243 C LYS A 20 -5.764 -2.851 -7.484 1.00 0.00 C ATOM 244 O LYS A 20 -6.797 -2.921 -6.819 1.00 0.00 O ATOM 245 CB LYS A 20 -3.983 -1.098 -7.604 1.00 0.00 C ATOM 246 CG LYS A 20 -3.134 -0.362 -8.626 1.00 0.00 C ATOM 247 CD LYS A 20 -2.485 -1.323 -9.608 1.00 0.00 C ATOM 248 CE LYS A 20 -1.205 -1.918 -9.041 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.257 -2.319 -10.117 1.00 0.00 N ATOM 0 H LYS A 20 -6.041 0.237 -7.273 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.270 -1.702 -9.217 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.135 -0.453 -6.739 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.438 -1.975 -7.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.754 0.351 -9.169 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.362 0.212 -8.113 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.183 -2.124 -9.851 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.264 -0.800 -10.538 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.725 -1.191 -8.386 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.448 -2.786 -8.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.603 -2.720 -9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.706 -3.032 -10.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.005 -1.486 -10.686 1.00 0.00 H new ATOM 263 N ALA A 21 -4.954 -3.887 -7.674 1.00 0.00 N ATOM 264 CA ALA A 21 -5.238 -5.195 -7.096 1.00 0.00 C ATOM 265 C ALA A 21 -3.950 -5.947 -6.779 1.00 0.00 C ATOM 266 O ALA A 21 -2.971 -5.862 -7.522 1.00 0.00 O ATOM 267 CB ALA A 21 -6.110 -6.010 -8.039 1.00 0.00 C ATOM 0 H ALA A 21 -4.096 -3.846 -8.224 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.777 -5.043 -6.161 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.314 -6.984 -7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.050 -5.485 -8.211 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.592 -6.145 -8.988 1.00 0.00 H new ATOM 273 N PHE A 22 -3.956 -6.682 -5.672 1.00 0.00 N ATOM 274 CA PHE A 22 -2.787 -7.448 -5.257 1.00 0.00 C ATOM 275 C PHE A 22 -3.201 -8.692 -4.475 1.00 0.00 C ATOM 276 O PHE A 22 -3.663 -8.598 -3.338 1.00 0.00 O ATOM 277 CB PHE A 22 -1.860 -6.581 -4.403 1.00 0.00 C ATOM 278 CG PHE A 22 -1.717 -5.175 -4.912 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.691 -4.226 -4.646 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.609 -4.803 -5.656 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.562 -2.932 -5.113 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.475 -3.510 -6.126 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.453 -2.573 -5.854 1.00 0.00 C ATOM 0 H PHE A 22 -4.757 -6.763 -5.046 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.254 -7.764 -6.154 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.241 -6.552 -3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.875 -7.046 -4.363 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.560 -4.501 -4.067 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.159 -5.532 -5.871 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.328 -2.202 -4.899 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.393 -3.233 -6.705 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.351 -1.562 -6.220 1.00 0.00 H new ATOM 293 N ARG A 23 -3.033 -9.856 -5.094 1.00 0.00 N ATOM 294 CA ARG A 23 -3.391 -11.118 -4.458 1.00 0.00 C ATOM 295 C ARG A 23 -2.836 -11.188 -3.038 1.00 0.00 C ATOM 296 O ARG A 23 -3.305 -11.974 -2.216 1.00 0.00 O ATOM 297 CB ARG A 23 -2.864 -12.295 -5.281 1.00 0.00 C ATOM 298 CG ARG A 23 -1.425 -12.124 -5.737 1.00 0.00 C ATOM 299 CD ARG A 23 -0.982 -13.275 -6.627 1.00 0.00 C ATOM 300 NE ARG A 23 0.473 -13.370 -6.716 1.00 0.00 N ATOM 301 CZ ARG A 23 1.248 -13.742 -5.703 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.710 -14.052 -4.531 1.00 0.00 N ATOM 303 NH2 ARG A 23 2.564 -13.805 -5.861 1.00 0.00 N ATOM 0 H ARG A 23 -2.651 -9.951 -6.035 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.478 -11.175 -4.408 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.942 -13.206 -4.688 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.500 -12.429 -6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.323 -11.184 -6.279 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.771 -12.063 -4.867 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.383 -14.210 -6.236 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.398 -13.142 -7.626 1.00 0.00 H new ATOM 0 HE ARG A 23 0.918 -13.138 -7.604 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.301 -14.005 -4.406 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.307 -14.337 -3.755 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.982 -13.568 -6.761 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.158 -14.091 -5.083 1.00 0.00 H new ATOM 317 N VAL A 24 -1.834 -10.360 -2.759 1.00 0.00 N ATOM 318 CA VAL A 24 -1.216 -10.327 -1.439 1.00 0.00 C ATOM 319 C VAL A 24 -1.499 -9.006 -0.732 1.00 0.00 C ATOM 320 O VAL A 24 -1.780 -7.994 -1.374 1.00 0.00 O ATOM 321 CB VAL A 24 0.308 -10.533 -1.528 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.634 -11.739 -2.394 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.984 -9.280 -2.066 1.00 0.00 C ATOM 0 H VAL A 24 -1.433 -9.704 -3.429 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.653 -11.144 -0.864 1.00 0.00 H new ATOM 0 HB VAL A 24 0.691 -10.723 -0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.715 -11.869 -2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.182 -12.631 -1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.239 -11.583 -3.398 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.060 -9.443 -2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.598 -9.057 -3.061 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.778 -8.441 -1.401 1.00 0.00 H new ATOM 333 N SER A 25 -1.423 -9.023 0.595 1.00 0.00 N ATOM 334 CA SER A 25 -1.675 -7.827 1.391 1.00 0.00 C ATOM 335 C SER A 25 -0.454 -6.912 1.396 1.00 0.00 C ATOM 336 O SER A 25 -0.576 -5.695 1.257 1.00 0.00 O ATOM 337 CB SER A 25 -2.045 -8.211 2.825 1.00 0.00 C ATOM 338 OG SER A 25 -2.159 -7.063 3.647 1.00 0.00 O ATOM 0 H SER A 25 -1.189 -9.852 1.142 1.00 0.00 H new ATOM 0 HA SER A 25 -2.509 -7.289 0.940 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.988 -8.758 2.827 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.287 -8.880 3.233 1.00 0.00 H new ATOM 0 HG SER A 25 -2.398 -7.335 4.558 1.00 0.00 H new ATOM 344 N SER A 26 0.723 -7.507 1.559 1.00 0.00 N ATOM 345 CA SER A 26 1.967 -6.747 1.587 1.00 0.00 C ATOM 346 C SER A 26 2.093 -5.866 0.347 1.00 0.00 C ATOM 347 O SER A 26 1.977 -4.642 0.427 1.00 0.00 O ATOM 348 CB SER A 26 3.166 -7.692 1.678 1.00 0.00 C ATOM 349 OG SER A 26 4.374 -7.015 1.377 1.00 0.00 O ATOM 0 H SER A 26 0.841 -8.514 1.674 1.00 0.00 H new ATOM 0 HA SER A 26 1.952 -6.106 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.223 -8.116 2.681 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.030 -8.524 0.987 1.00 0.00 H new ATOM 0 HG SER A 26 5.125 -7.641 1.444 1.00 0.00 H new ATOM 355 N HIS A 27 2.332 -6.497 -0.798 1.00 0.00 N ATOM 356 CA HIS A 27 2.473 -5.772 -2.055 1.00 0.00 C ATOM 357 C HIS A 27 1.508 -4.591 -2.113 1.00 0.00 C ATOM 358 O HIS A 27 1.907 -3.463 -2.405 1.00 0.00 O ATOM 359 CB HIS A 27 2.225 -6.707 -3.239 1.00 0.00 C ATOM 360 CG HIS A 27 3.226 -7.816 -3.346 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.193 -8.766 -4.345 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.293 -8.123 -2.572 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.196 -9.610 -4.181 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.879 -9.242 -3.112 1.00 0.00 N ATOM 0 H HIS A 27 2.432 -7.509 -0.881 1.00 0.00 H new ATOM 0 HA HIS A 27 3.492 -5.389 -2.112 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.227 -7.137 -3.149 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.240 -6.125 -4.160 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.622 -7.588 -1.694 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.419 -10.457 -4.813 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.707 -9.712 -2.747 1.00 0.00 H new ATOM 372 N LEU A 28 0.237 -4.859 -1.835 1.00 0.00 N ATOM 373 CA LEU A 28 -0.786 -3.819 -1.856 1.00 0.00 C ATOM 374 C LEU A 28 -0.421 -2.677 -0.913 1.00 0.00 C ATOM 375 O LEU A 28 -0.650 -1.507 -1.220 1.00 0.00 O ATOM 376 CB LEU A 28 -2.144 -4.404 -1.465 1.00 0.00 C ATOM 377 CG LEU A 28 -3.168 -3.413 -0.912 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.504 -2.356 -1.952 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.427 -4.141 -0.462 1.00 0.00 C ATOM 0 H LEU A 28 -0.110 -5.787 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.846 -3.423 -2.870 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.574 -4.889 -2.341 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.981 -5.181 -0.719 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.732 -2.915 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.234 -1.660 -1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.599 -1.813 -2.225 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.920 -2.836 -2.838 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.145 -3.419 -0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.866 -4.667 -1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.173 -4.859 0.318 1.00 0.00 H new ATOM 391 N VAL A 29 0.150 -3.025 0.236 1.00 0.00 N ATOM 392 CA VAL A 29 0.550 -2.029 1.223 1.00 0.00 C ATOM 393 C VAL A 29 1.576 -1.062 0.644 1.00 0.00 C ATOM 394 O VAL A 29 1.348 0.147 0.601 1.00 0.00 O ATOM 395 CB VAL A 29 1.139 -2.692 2.482 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.659 -1.638 3.448 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.100 -3.577 3.154 1.00 0.00 C ATOM 0 H VAL A 29 0.346 -3.989 0.506 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.349 -1.478 1.498 1.00 0.00 H new ATOM 0 HB VAL A 29 1.978 -3.320 2.182 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.071 -2.126 4.331 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.438 -1.051 2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.841 -0.981 3.745 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.534 -4.037 4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.761 -2.973 3.442 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.218 -4.355 2.460 1.00 0.00 H new ATOM 407 N GLN A 30 2.705 -1.603 0.198 1.00 0.00 N ATOM 408 CA GLN A 30 3.767 -0.787 -0.379 1.00 0.00 C ATOM 409 C GLN A 30 3.231 0.079 -1.515 1.00 0.00 C ATOM 410 O GLN A 30 3.802 1.122 -1.836 1.00 0.00 O ATOM 411 CB GLN A 30 4.901 -1.676 -0.892 1.00 0.00 C ATOM 412 CG GLN A 30 5.542 -2.529 0.191 1.00 0.00 C ATOM 413 CD GLN A 30 5.945 -1.721 1.409 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.109 -1.354 1.566 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.981 -1.440 2.278 1.00 0.00 N ATOM 0 H GLN A 30 2.908 -2.602 0.225 1.00 0.00 H new ATOM 0 HA GLN A 30 4.153 -0.132 0.402 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.515 -2.328 -1.675 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.666 -1.048 -1.349 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.845 -3.310 0.493 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.422 -3.027 -0.217 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.029 -1.765 2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.192 -0.899 3.117 1.00 0.00 H new ATOM 424 N HIS A 31 2.131 -0.360 -2.119 1.00 0.00 N ATOM 425 CA HIS A 31 1.519 0.376 -3.219 1.00 0.00 C ATOM 426 C HIS A 31 0.662 1.525 -2.695 1.00 0.00 C ATOM 427 O HIS A 31 0.424 2.507 -3.398 1.00 0.00 O ATOM 428 CB HIS A 31 0.666 -0.561 -4.075 1.00 0.00 C ATOM 429 CG HIS A 31 -0.491 0.120 -4.739 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.356 0.909 -5.862 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.809 0.126 -4.433 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.541 1.372 -6.217 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.440 0.911 -5.366 1.00 0.00 N ATOM 0 H HIS A 31 1.646 -1.221 -1.865 1.00 0.00 H new ATOM 0 HA HIS A 31 2.318 0.792 -3.833 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.296 -1.016 -4.839 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.290 -1.370 -3.449 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.522 1.104 -6.343 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.277 -0.391 -3.608 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.741 2.017 -7.059 1.00 0.00 H new ATOM 441 N HIS A 32 0.202 1.395 -1.454 1.00 0.00 N ATOM 442 CA HIS A 32 -0.628 2.422 -0.835 1.00 0.00 C ATOM 443 C HIS A 32 0.183 3.685 -0.562 1.00 0.00 C ATOM 444 O HIS A 32 -0.354 4.692 -0.102 1.00 0.00 O ATOM 445 CB HIS A 32 -1.236 1.900 0.467 1.00 0.00 C ATOM 446 CG HIS A 32 -2.492 1.111 0.268 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.524 1.531 -0.544 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.880 -0.081 0.780 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.493 0.633 -0.522 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.127 -0.356 0.274 1.00 0.00 N ATOM 0 H HIS A 32 0.390 0.589 -0.858 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.432 2.671 -1.528 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.502 1.276 0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.447 2.744 1.124 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.314 -0.700 1.460 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.426 0.697 -1.063 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.680 -1.188 0.479 1.00 0.00 H new ATOM 458 N SER A 33 1.480 3.622 -0.848 1.00 0.00 N ATOM 459 CA SER A 33 2.366 4.759 -0.629 1.00 0.00 C ATOM 460 C SER A 33 2.848 5.336 -1.957 1.00 0.00 C ATOM 461 O SER A 33 3.698 6.226 -1.988 1.00 0.00 O ATOM 462 CB SER A 33 3.566 4.341 0.223 1.00 0.00 C ATOM 463 OG SER A 33 4.542 3.677 -0.561 1.00 0.00 O ATOM 0 H SER A 33 1.940 2.796 -1.232 1.00 0.00 H new ATOM 0 HA SER A 33 1.804 5.529 -0.100 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.008 5.221 0.691 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.234 3.685 1.028 1.00 0.00 H new ATOM 0 HG SER A 33 4.159 2.855 -0.933 1.00 0.00 H new ATOM 469 N VAL A 34 2.298 4.822 -3.053 1.00 0.00 N ATOM 470 CA VAL A 34 2.670 5.286 -4.384 1.00 0.00 C ATOM 471 C VAL A 34 1.873 6.525 -4.777 1.00 0.00 C ATOM 472 O VAL A 34 2.283 7.289 -5.651 1.00 0.00 O ATOM 473 CB VAL A 34 2.448 4.189 -5.442 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.951 2.847 -4.934 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.978 4.108 -5.824 1.00 0.00 C ATOM 0 H VAL A 34 1.594 4.084 -3.045 1.00 0.00 H new ATOM 0 HA VAL A 34 3.730 5.537 -4.348 1.00 0.00 H new ATOM 0 HB VAL A 34 3.018 4.448 -6.334 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.786 2.085 -5.695 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.017 2.917 -4.716 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.412 2.576 -4.026 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.839 3.328 -6.572 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.385 3.873 -4.940 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.655 5.065 -6.233 1.00 0.00 H new ATOM 485 N HIS A 35 0.731 6.718 -4.125 1.00 0.00 N ATOM 486 CA HIS A 35 -0.125 7.866 -4.405 1.00 0.00 C ATOM 487 C HIS A 35 0.318 9.083 -3.599 1.00 0.00 C ATOM 488 O HIS A 35 0.334 10.204 -4.107 1.00 0.00 O ATOM 489 CB HIS A 35 -1.583 7.532 -4.088 1.00 0.00 C ATOM 490 CG HIS A 35 -2.022 6.202 -4.620 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.960 5.869 -5.956 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.531 5.120 -3.986 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.413 4.639 -6.122 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.765 4.162 -4.942 1.00 0.00 N ATOM 0 H HIS A 35 0.377 6.095 -3.399 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.038 8.103 -5.465 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.724 7.546 -3.007 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.224 8.310 -4.503 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.618 6.477 -6.700 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.718 5.027 -2.926 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.483 4.113 -7.063 1.00 0.00 H new ATOM 502 N SER A 36 0.675 8.855 -2.339 1.00 0.00 N ATOM 503 CA SER A 36 1.114 9.933 -1.461 1.00 0.00 C ATOM 504 C SER A 36 1.986 10.929 -2.218 1.00 0.00 C ATOM 505 O SER A 36 1.683 12.120 -2.274 1.00 0.00 O ATOM 506 CB SER A 36 1.885 9.366 -0.268 1.00 0.00 C ATOM 507 OG SER A 36 1.002 8.949 0.759 1.00 0.00 O ATOM 0 H SER A 36 0.669 7.933 -1.903 1.00 0.00 H new ATOM 0 HA SER A 36 0.229 10.455 -1.097 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.494 8.522 -0.593 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.568 10.122 0.120 1.00 0.00 H new ATOM 0 HG SER A 36 1.520 8.589 1.509 1.00 0.00 H new ATOM 513 N GLY A 37 3.073 10.432 -2.801 1.00 0.00 N ATOM 514 CA GLY A 37 3.974 11.290 -3.547 1.00 0.00 C ATOM 515 C GLY A 37 5.028 10.507 -4.304 1.00 0.00 C ATOM 516 O GLY A 37 6.223 10.656 -4.049 1.00 0.00 O ATOM 0 H GLY A 37 3.345 9.450 -2.770 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.398 11.892 -4.250 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.463 11.982 -2.861 1.00 0.00 H new ATOM 520 N GLU A 38 4.585 9.669 -5.236 1.00 0.00 N ATOM 521 CA GLU A 38 5.500 8.857 -6.030 1.00 0.00 C ATOM 522 C GLU A 38 5.216 9.018 -7.520 1.00 0.00 C ATOM 523 O GLU A 38 4.464 8.240 -8.107 1.00 0.00 O ATOM 524 CB GLU A 38 5.385 7.384 -5.633 1.00 0.00 C ATOM 525 CG GLU A 38 6.636 6.574 -5.928 1.00 0.00 C ATOM 526 CD GLU A 38 6.346 5.098 -6.116 1.00 0.00 C ATOM 527 OE1 GLU A 38 5.193 4.760 -6.459 1.00 0.00 O ATOM 528 OE2 GLU A 38 7.269 4.281 -5.920 1.00 0.00 O ATOM 0 H GLU A 38 3.599 9.535 -5.460 1.00 0.00 H new ATOM 0 HA GLU A 38 6.515 9.200 -5.832 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.164 7.320 -4.568 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.542 6.939 -6.161 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.113 6.964 -6.827 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.346 6.699 -5.111 1.00 0.00 H new ATOM 535 N ARG A 39 5.823 10.033 -8.126 1.00 0.00 N ATOM 536 CA ARG A 39 5.635 10.298 -9.547 1.00 0.00 C ATOM 537 C ARG A 39 6.901 9.970 -10.334 1.00 0.00 C ATOM 538 O ARG A 39 8.021 10.213 -9.883 1.00 0.00 O ATOM 539 CB ARG A 39 5.249 11.762 -9.768 1.00 0.00 C ATOM 540 CG ARG A 39 3.879 12.121 -9.217 1.00 0.00 C ATOM 541 CD ARG A 39 3.817 13.577 -8.782 1.00 0.00 C ATOM 542 NE ARG A 39 2.471 14.128 -8.906 1.00 0.00 N ATOM 543 CZ ARG A 39 1.986 14.637 -10.033 1.00 0.00 C ATOM 544 NH1 ARG A 39 2.733 14.664 -11.128 1.00 0.00 N ATOM 545 NH2 ARG A 39 0.750 15.120 -10.067 1.00 0.00 N ATOM 0 H ARG A 39 6.449 10.686 -7.655 1.00 0.00 H new ATOM 0 HA ARG A 39 4.829 9.658 -9.906 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.998 12.401 -9.300 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.269 11.977 -10.836 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.120 11.935 -9.977 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.646 11.477 -8.369 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.149 13.661 -7.747 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.507 14.166 -9.387 1.00 0.00 H new ATOM 0 HE ARG A 39 1.870 14.122 -8.082 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.683 14.293 -11.107 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.358 15.055 -11.992 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.172 15.101 -9.227 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.379 15.511 -10.933 1.00 0.00 H new ATOM 559 N PRO A 40 6.721 9.405 -11.537 1.00 0.00 N ATOM 560 CA PRO A 40 7.837 9.032 -12.411 1.00 0.00 C ATOM 561 C PRO A 40 8.559 10.248 -12.981 1.00 0.00 C ATOM 562 O PRO A 40 9.687 10.144 -13.462 1.00 0.00 O ATOM 563 CB PRO A 40 7.160 8.238 -13.530 1.00 0.00 C ATOM 564 CG PRO A 40 5.759 8.742 -13.559 1.00 0.00 C ATOM 565 CD PRO A 40 5.415 9.087 -12.136 1.00 0.00 C ATOM 0 HA PRO A 40 8.604 8.472 -11.876 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.658 8.398 -14.486 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.191 7.167 -13.330 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.672 9.616 -14.205 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.080 7.986 -13.953 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.731 9.934 -12.082 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.931 8.254 -11.626 1.00 0.00 H new ATOM 573 N SER A 41 7.900 11.401 -12.925 1.00 0.00 N ATOM 574 CA SER A 41 8.478 12.637 -13.439 1.00 0.00 C ATOM 575 C SER A 41 9.473 13.227 -12.444 1.00 0.00 C ATOM 576 O SER A 41 9.406 12.956 -11.246 1.00 0.00 O ATOM 577 CB SER A 41 7.375 13.655 -13.738 1.00 0.00 C ATOM 578 OG SER A 41 6.785 14.134 -12.542 1.00 0.00 O ATOM 0 H SER A 41 6.966 11.505 -12.529 1.00 0.00 H new ATOM 0 HA SER A 41 9.009 12.404 -14.362 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.790 14.490 -14.302 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.611 13.195 -14.365 1.00 0.00 H new ATOM 0 HG SER A 41 6.085 14.784 -12.760 1.00 0.00 H new ATOM 584 N GLY A 42 10.398 14.037 -12.952 1.00 0.00 N ATOM 585 CA GLY A 42 11.395 14.652 -12.095 1.00 0.00 C ATOM 586 C GLY A 42 11.940 15.943 -12.675 1.00 0.00 C ATOM 587 O GLY A 42 11.258 16.653 -13.415 1.00 0.00 O ATOM 0 H GLY A 42 10.474 14.278 -13.940 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.956 14.853 -11.118 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.216 13.953 -11.938 1.00 0.00 H new ATOM 591 N PRO A 43 13.197 16.264 -12.336 1.00 0.00 N ATOM 592 CA PRO A 43 13.861 17.480 -12.816 1.00 0.00 C ATOM 593 C PRO A 43 14.174 17.419 -14.307 1.00 0.00 C ATOM 594 O PRO A 43 14.878 16.520 -14.767 1.00 0.00 O ATOM 595 CB PRO A 43 15.154 17.524 -11.999 1.00 0.00 C ATOM 596 CG PRO A 43 15.418 16.105 -11.629 1.00 0.00 C ATOM 597 CD PRO A 43 14.068 15.465 -11.458 1.00 0.00 C ATOM 0 HA PRO A 43 13.234 18.363 -12.694 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.976 17.941 -12.581 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.041 18.149 -11.113 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.994 15.600 -12.404 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.999 16.043 -10.709 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.081 14.416 -11.752 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.735 15.501 -10.421 1.00 0.00 H new ATOM 605 N SER A 44 13.648 18.381 -15.058 1.00 0.00 N ATOM 606 CA SER A 44 13.869 18.435 -16.498 1.00 0.00 C ATOM 607 C SER A 44 14.870 19.530 -16.853 1.00 0.00 C ATOM 608 O SER A 44 15.774 19.321 -17.662 1.00 0.00 O ATOM 609 CB SER A 44 12.548 18.678 -17.230 1.00 0.00 C ATOM 610 OG SER A 44 11.611 17.653 -16.947 1.00 0.00 O ATOM 0 H SER A 44 13.065 19.134 -14.693 1.00 0.00 H new ATOM 0 HA SER A 44 14.279 17.476 -16.814 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.137 19.643 -16.933 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.727 18.725 -18.304 1.00 0.00 H new ATOM 0 HG SER A 44 10.775 17.833 -17.426 1.00 0.00 H new ATOM 616 N SER A 45 14.701 20.698 -16.242 1.00 0.00 N ATOM 617 CA SER A 45 15.586 21.829 -16.496 1.00 0.00 C ATOM 618 C SER A 45 17.027 21.361 -16.674 1.00 0.00 C ATOM 619 O SER A 45 17.694 20.987 -15.710 1.00 0.00 O ATOM 620 CB SER A 45 15.503 22.837 -15.348 1.00 0.00 C ATOM 621 OG SER A 45 16.004 22.281 -14.145 1.00 0.00 O ATOM 0 H SER A 45 13.959 20.886 -15.567 1.00 0.00 H new ATOM 0 HA SER A 45 15.262 22.312 -17.418 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.071 23.731 -15.603 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.468 23.147 -15.206 1.00 0.00 H new ATOM 0 HG SER A 45 16.739 21.666 -14.350 1.00 0.00 H new ATOM 627 N GLY A 46 17.502 21.384 -17.916 1.00 0.00 N ATOM 628 CA GLY A 46 18.861 20.960 -18.199 1.00 0.00 C ATOM 629 C GLY A 46 19.276 21.261 -19.626 1.00 0.00 C ATOM 630 O GLY A 46 20.379 21.766 -19.834 1.00 0.00 O ATOM 0 H GLY A 46 16.970 21.689 -18.731 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.545 21.459 -17.512 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.950 19.889 -18.016 1.00 0.00 H new TER 634 GLY A 46 HETATM 635 ZN ZN A 201 -3.748 2.555 -5.326 1.00 0.00 ZN