USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 266 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 27 LYS NZ :NH3+ 178:sc= -0.0942 (180deg=-0.118) USER MOD Set 1.2: A 34 HIS : no HD1:sc= -2.53 K(o=-2.6,f=-3.2) USER MOD Single : A 5 ASN : amide:sc= -0.0423 X(o=-0.042,f=-0.48) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 50:sc= 0.135 USER MOD Single : A 11 SER OG : rot -160:sc= 1.45 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.123 X(o=-0.12,f=-0.26) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 53:sc= 0.461 USER MOD ----------------------------------------------------------------- ATOM 9 N VAL A 2 -9.405 -1.944 -5.564 1.00 0.00 N ATOM 10 CA VAL A 2 -8.316 -1.918 -4.555 1.00 0.00 C ATOM 11 C VAL A 2 -8.138 -0.488 -3.994 1.00 0.00 C ATOM 12 O VAL A 2 -7.118 0.175 -4.189 1.00 0.00 O ATOM 13 CB VAL A 2 -6.994 -2.473 -5.153 1.00 0.00 C ATOM 14 CG1 VAL A 2 -7.037 -4.002 -5.308 1.00 0.00 C ATOM 15 CG2 VAL A 2 -6.547 -1.839 -6.486 1.00 0.00 C ATOM 0 HA VAL A 2 -8.591 -2.569 -3.725 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.245 -2.185 -4.415 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.094 -4.352 -5.729 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.191 -4.462 -4.332 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.856 -4.277 -5.973 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.615 -2.299 -6.813 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.316 -2.000 -7.242 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.394 -0.769 -6.347 1.00 0.00 H new ATOM 25 N GLU A 3 -9.202 0.021 -3.377 1.00 0.00 N ATOM 26 CA GLU A 3 -9.153 1.377 -2.774 1.00 0.00 C ATOM 27 C GLU A 3 -9.989 1.361 -1.490 1.00 0.00 C ATOM 28 O GLU A 3 -11.105 1.888 -1.493 1.00 0.00 O ATOM 29 CB GLU A 3 -9.553 2.466 -3.802 1.00 0.00 C ATOM 30 CG GLU A 3 -10.883 2.253 -4.552 1.00 0.00 C ATOM 31 CD GLU A 3 -11.169 3.395 -5.523 1.00 0.00 C ATOM 32 OE1 GLU A 3 -11.838 4.384 -5.228 1.00 0.00 O ATOM 33 OE2 GLU A 3 -10.596 3.184 -6.750 1.00 0.00 O ATOM 0 H GLU A 3 -10.095 -0.461 -3.275 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.135 1.646 -2.493 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.605 3.423 -3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.755 2.547 -4.540 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -10.846 1.311 -5.098 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.698 2.173 -3.833 1.00 0.00 H new ATOM 41 N ILE A 4 -9.511 0.721 -0.418 1.00 0.00 N ATOM 42 CA ILE A 4 -10.363 0.640 0.810 1.00 0.00 C ATOM 43 C ILE A 4 -9.906 1.603 1.933 1.00 0.00 C ATOM 44 O ILE A 4 -10.407 1.524 3.056 1.00 0.00 O ATOM 45 CB ILE A 4 -10.509 -0.848 1.275 1.00 0.00 C ATOM 46 CG1 ILE A 4 -10.764 -1.866 0.127 1.00 0.00 C ATOM 47 CG2 ILE A 4 -11.638 -1.037 2.311 1.00 0.00 C ATOM 48 CD1 ILE A 4 -12.041 -1.652 -0.701 1.00 0.00 C ATOM 0 H ILE A 4 -8.598 0.271 -0.356 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.360 0.995 0.549 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.535 -1.059 1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.909 -1.840 -0.549 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.799 -2.866 0.558 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.696 -2.087 2.599 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.429 -0.430 3.192 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.588 -0.728 1.875 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.110 -2.422 -1.469 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.912 -1.712 -0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.008 -0.670 -1.173 1.00 0.00 H new ATOM 60 N ASN A 5 -8.990 2.537 1.658 1.00 0.00 N ATOM 61 CA ASN A 5 -8.474 3.426 2.713 1.00 0.00 C ATOM 62 C ASN A 5 -7.708 4.623 2.118 1.00 0.00 C ATOM 63 O ASN A 5 -7.128 4.551 1.031 1.00 0.00 O ATOM 64 CB ASN A 5 -7.543 2.565 3.603 1.00 0.00 C ATOM 65 CG ASN A 5 -7.335 3.146 5.007 1.00 0.00 C ATOM 66 OD1 ASN A 5 -6.565 4.083 5.211 1.00 0.00 O ATOM 67 ND2 ASN A 5 -8.021 2.600 5.997 1.00 0.00 N ATOM 0 H ASN A 5 -8.594 2.699 0.732 1.00 0.00 H new ATOM 0 HA ASN A 5 -9.296 3.846 3.293 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.962 1.563 3.691 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.575 2.464 3.112 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.916 2.955 6.947 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.655 1.823 5.810 1.00 0.00 H new ATOM 74 N VAL A 6 -7.710 5.732 2.863 1.00 0.00 N ATOM 75 CA VAL A 6 -6.965 6.943 2.468 1.00 0.00 C ATOM 76 C VAL A 6 -5.776 6.950 3.448 1.00 0.00 C ATOM 77 O VAL A 6 -5.974 7.095 4.655 1.00 0.00 O ATOM 78 CB VAL A 6 -7.849 8.216 2.566 1.00 0.00 C ATOM 79 CG1 VAL A 6 -7.056 9.492 2.236 1.00 0.00 C ATOM 80 CG2 VAL A 6 -9.063 8.152 1.623 1.00 0.00 C ATOM 0 H VAL A 6 -8.217 5.822 3.743 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.640 6.939 1.428 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.192 8.253 3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.712 10.359 2.316 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.228 9.597 2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.666 9.425 1.220 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.652 9.063 1.726 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.719 8.057 0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -9.679 7.291 1.881 1.00 0.00 H new ATOM 90 N LYS A 7 -4.562 6.758 2.909 1.00 0.00 N ATOM 91 CA LYS A 7 -3.298 6.698 3.689 1.00 0.00 C ATOM 92 C LYS A 7 -3.305 5.585 4.772 1.00 0.00 C ATOM 93 O LYS A 7 -4.008 5.672 5.782 1.00 0.00 O ATOM 94 CB LYS A 7 -2.842 8.076 4.239 1.00 0.00 C ATOM 95 CG LYS A 7 -3.750 8.817 5.235 1.00 0.00 C ATOM 96 CD LYS A 7 -3.061 10.061 5.821 1.00 0.00 C ATOM 97 CE LYS A 7 -3.932 10.822 6.833 1.00 0.00 C ATOM 98 NZ LYS A 7 -5.090 11.473 6.196 1.00 0.00 N ATOM 0 H LYS A 7 -4.420 6.637 1.906 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.532 6.409 2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.873 7.935 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.683 8.735 3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.672 9.114 4.735 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.030 8.142 6.044 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.133 9.758 6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.790 10.734 5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.283 10.131 7.599 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.326 11.575 7.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.647 11.973 6.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.757 12.153 5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.684 10.753 5.737 1.00 0.00 H new ATOM 111 N CYS A 8 -2.518 4.523 4.551 1.00 0.00 N ATOM 112 CA CYS A 8 -2.424 3.414 5.517 1.00 0.00 C ATOM 113 C CYS A 8 -1.036 2.807 5.328 1.00 0.00 C ATOM 114 O CYS A 8 -0.827 1.998 4.417 1.00 0.00 O ATOM 115 CB CYS A 8 -3.495 2.343 5.270 1.00 0.00 C ATOM 116 SG CYS A 8 -3.133 0.891 6.285 1.00 0.00 S ATOM 0 H CYS A 8 -1.940 4.406 3.719 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.583 3.784 6.530 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.482 2.736 5.515 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.514 2.068 4.215 1.00 0.00 H new ATOM 121 N SER A 9 -0.089 3.191 6.188 1.00 0.00 N ATOM 122 CA SER A 9 1.288 2.676 6.066 1.00 0.00 C ATOM 123 C SER A 9 1.499 1.362 6.840 1.00 0.00 C ATOM 124 O SER A 9 2.291 1.280 7.782 1.00 0.00 O ATOM 125 CB SER A 9 2.277 3.797 6.424 1.00 0.00 C ATOM 126 OG SER A 9 2.166 4.186 7.788 1.00 0.00 O ATOM 0 H SER A 9 -0.238 3.840 6.960 1.00 0.00 H new ATOM 0 HA SER A 9 1.481 2.392 5.032 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.294 3.461 6.224 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.095 4.660 5.784 1.00 0.00 H new ATOM 0 HG SER A 9 2.191 3.390 8.358 1.00 0.00 H new ATOM 132 N GLY A 10 0.740 0.331 6.434 1.00 0.00 N ATOM 133 CA GLY A 10 0.923 -1.016 6.960 1.00 0.00 C ATOM 134 C GLY A 10 1.687 -1.610 5.779 1.00 0.00 C ATOM 135 O GLY A 10 1.093 -2.199 4.876 1.00 0.00 O ATOM 0 H GLY A 10 -0.005 0.413 5.742 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.495 -1.035 7.888 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.020 -1.527 7.156 1.00 0.00 H new ATOM 139 N SER A 11 2.996 -1.342 5.743 1.00 0.00 N ATOM 140 CA SER A 11 3.859 -1.792 4.632 1.00 0.00 C ATOM 141 C SER A 11 3.721 -3.319 4.468 1.00 0.00 C ATOM 142 O SER A 11 3.009 -3.605 3.533 1.00 0.00 O ATOM 143 CB SER A 11 5.262 -1.208 4.866 1.00 0.00 C ATOM 144 OG SER A 11 5.258 0.187 4.592 1.00 0.00 O ATOM 0 H SER A 11 3.486 -0.817 6.467 1.00 0.00 H new ATOM 0 HA SER A 11 3.566 -1.416 3.652 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.571 -1.384 5.896 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.986 -1.711 4.225 1.00 0.00 H new ATOM 0 HG SER A 11 6.176 0.491 4.431 1.00 0.00 H new ATOM 150 N PRO A 12 4.246 -4.329 5.183 1.00 0.00 N ATOM 151 CA PRO A 12 3.859 -5.738 4.897 1.00 0.00 C ATOM 152 C PRO A 12 2.356 -5.973 5.192 1.00 0.00 C ATOM 153 O PRO A 12 1.896 -6.364 6.265 1.00 0.00 O ATOM 154 CB PRO A 12 4.914 -6.567 5.633 1.00 0.00 C ATOM 155 CG PRO A 12 5.825 -5.560 6.329 1.00 0.00 C ATOM 156 CD PRO A 12 5.680 -4.373 5.388 1.00 0.00 C ATOM 0 HA PRO A 12 3.884 -6.044 3.851 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.449 -7.238 6.355 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.478 -7.188 4.937 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.495 -5.331 7.342 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.855 -5.911 6.401 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.058 -3.452 5.831 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.222 -4.523 4.454 1.00 0.00 H new ATOM 164 N GLN A 13 1.663 -5.648 4.099 1.00 0.00 N ATOM 165 CA GLN A 13 0.216 -5.575 3.924 1.00 0.00 C ATOM 166 C GLN A 13 0.004 -4.882 2.560 1.00 0.00 C ATOM 167 O GLN A 13 -0.532 -5.476 1.626 1.00 0.00 O ATOM 168 CB GLN A 13 -0.530 -4.732 4.992 1.00 0.00 C ATOM 169 CG GLN A 13 -1.251 -5.613 6.017 1.00 0.00 C ATOM 170 CD GLN A 13 -2.235 -4.811 6.867 1.00 0.00 C ATOM 171 OE1 GLN A 13 -3.377 -4.572 6.474 1.00 0.00 O ATOM 172 NE2 GLN A 13 -1.814 -4.377 8.044 1.00 0.00 N ATOM 0 H GLN A 13 2.149 -5.407 3.235 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.185 -6.585 4.004 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.182 -4.086 5.506 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.253 -4.082 4.500 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.785 -6.410 5.499 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.517 -6.090 6.666 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.865 -4.584 8.354 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.439 -3.835 8.641 1.00 0.00 H new ATOM 181 N CYS A 14 0.511 -3.653 2.406 1.00 0.00 N ATOM 182 CA CYS A 14 0.408 -2.932 1.140 1.00 0.00 C ATOM 183 C CYS A 14 1.765 -3.195 0.468 1.00 0.00 C ATOM 184 O CYS A 14 1.854 -3.814 -0.598 1.00 0.00 O ATOM 185 CB CYS A 14 0.115 -1.411 1.324 1.00 0.00 C ATOM 186 SG CYS A 14 1.547 -0.335 1.426 1.00 0.00 S ATOM 0 H CYS A 14 0.995 -3.141 3.143 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.434 -3.273 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.505 -1.078 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.475 -1.283 2.232 1.00 0.00 H new ATOM 191 N LEU A 15 2.820 -2.760 1.147 1.00 0.00 N ATOM 192 CA LEU A 15 4.178 -2.944 0.685 1.00 0.00 C ATOM 193 C LEU A 15 4.637 -4.398 0.548 1.00 0.00 C ATOM 194 O LEU A 15 5.546 -4.572 -0.248 1.00 0.00 O ATOM 195 CB LEU A 15 5.198 -2.265 1.626 1.00 0.00 C ATOM 196 CG LEU A 15 6.540 -1.924 0.945 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.413 -0.745 -0.028 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.632 -1.651 1.985 1.00 0.00 C ATOM 0 H LEU A 15 2.750 -2.268 2.038 1.00 0.00 H new ATOM 0 HA LEU A 15 4.153 -2.491 -0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.759 -1.349 2.023 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.388 -2.921 2.475 1.00 0.00 H new ATOM 0 HG LEU A 15 6.829 -2.798 0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.383 -0.542 -0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.692 -0.992 -0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.074 0.138 0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.567 -1.413 1.477 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.335 -0.810 2.612 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.771 -2.535 2.607 1.00 0.00 H new ATOM 210 N LYS A 16 4.149 -5.449 1.236 1.00 0.00 N ATOM 211 CA LYS A 16 4.734 -6.796 0.948 1.00 0.00 C ATOM 212 C LYS A 16 4.449 -7.129 -0.543 1.00 0.00 C ATOM 213 O LYS A 16 5.415 -7.198 -1.307 1.00 0.00 O ATOM 214 CB LYS A 16 4.359 -7.820 2.036 1.00 0.00 C ATOM 215 CG LYS A 16 4.501 -9.302 1.643 1.00 0.00 C ATOM 216 CD LYS A 16 4.184 -10.269 2.796 1.00 0.00 C ATOM 217 CE LYS A 16 2.702 -10.276 3.197 1.00 0.00 C ATOM 218 NZ LYS A 16 2.455 -11.263 4.261 1.00 0.00 N ATOM 0 H LYS A 16 3.413 -5.416 1.941 1.00 0.00 H new ATOM 0 HA LYS A 16 5.821 -6.824 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.981 -7.635 2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.326 -7.641 2.336 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.836 -9.514 0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.518 -9.483 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.479 -11.277 2.506 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.786 -9.998 3.663 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.408 -9.284 3.539 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.086 -10.509 2.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.447 -11.252 4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.716 -12.211 3.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.027 -11.024 5.096 1.00 0.00 H new ATOM 231 N PRO A 17 3.209 -7.224 -1.043 1.00 0.00 N ATOM 232 CA PRO A 17 2.973 -7.421 -2.490 1.00 0.00 C ATOM 233 C PRO A 17 3.508 -6.238 -3.367 1.00 0.00 C ATOM 234 O PRO A 17 3.915 -6.462 -4.508 1.00 0.00 O ATOM 235 CB PRO A 17 1.458 -7.632 -2.516 1.00 0.00 C ATOM 236 CG PRO A 17 1.128 -8.169 -1.120 1.00 0.00 C ATOM 237 CD PRO A 17 2.013 -7.351 -0.207 1.00 0.00 C ATOM 0 HA PRO A 17 3.516 -8.254 -2.936 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.930 -6.700 -2.719 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.168 -8.339 -3.293 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.073 -8.038 -0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.344 -9.234 -1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.574 -6.384 0.039 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.218 -7.858 0.736 1.00 0.00 H new ATOM 245 N CYS A 18 3.537 -4.998 -2.833 1.00 0.00 N ATOM 246 CA CYS A 18 4.097 -3.812 -3.521 1.00 0.00 C ATOM 247 C CYS A 18 5.520 -3.507 -2.999 1.00 0.00 C ATOM 248 O CYS A 18 5.868 -2.345 -2.786 1.00 0.00 O ATOM 249 CB CYS A 18 3.134 -2.672 -3.168 1.00 0.00 C ATOM 250 SG CYS A 18 3.230 -1.131 -4.134 1.00 0.00 S ATOM 0 H CYS A 18 3.170 -4.789 -1.905 1.00 0.00 H new ATOM 0 HA CYS A 18 4.186 -3.958 -4.597 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.118 -3.056 -3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.290 -2.418 -2.120 1.00 0.00 H new ATOM 255 N LYS A 19 6.341 -4.555 -2.789 1.00 0.00 N ATOM 256 CA LYS A 19 7.761 -4.384 -2.321 1.00 0.00 C ATOM 257 C LYS A 19 8.659 -4.039 -3.539 1.00 0.00 C ATOM 258 O LYS A 19 9.700 -4.620 -3.853 1.00 0.00 O ATOM 259 CB LYS A 19 8.262 -5.625 -1.533 1.00 0.00 C ATOM 260 CG LYS A 19 8.543 -5.314 -0.051 1.00 0.00 C ATOM 261 CD LYS A 19 8.738 -6.563 0.818 1.00 0.00 C ATOM 262 CE LYS A 19 8.506 -6.234 2.301 1.00 0.00 C ATOM 263 NZ LYS A 19 8.740 -7.418 3.144 1.00 0.00 N ATOM 0 H LYS A 19 6.063 -5.526 -2.930 1.00 0.00 H new ATOM 0 HA LYS A 19 7.812 -3.555 -1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.516 -6.417 -1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.172 -6.004 -1.999 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.436 -4.693 0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.716 -4.729 0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.047 -7.344 0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.746 -6.954 0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.172 -5.427 2.607 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.486 -5.877 2.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.577 -7.172 4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.087 -8.178 2.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.721 -7.742 3.023 1.00 0.00 H new ATOM 276 N ASP A 20 8.153 -2.997 -4.171 1.00 0.00 N ATOM 277 CA ASP A 20 8.657 -2.405 -5.409 1.00 0.00 C ATOM 278 C ASP A 20 8.852 -0.866 -5.310 1.00 0.00 C ATOM 279 O ASP A 20 9.292 -0.277 -6.299 1.00 0.00 O ATOM 280 CB ASP A 20 7.550 -2.759 -6.439 1.00 0.00 C ATOM 281 CG ASP A 20 7.741 -4.151 -7.046 1.00 0.00 C ATOM 282 OD1 ASP A 20 7.166 -5.156 -6.628 1.00 0.00 O ATOM 283 OD2 ASP A 20 8.622 -4.141 -8.096 1.00 0.00 O ATOM 0 H ASP A 20 7.330 -2.508 -3.818 1.00 0.00 H new ATOM 0 HA ASP A 20 9.645 -2.784 -5.671 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.576 -2.708 -5.953 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.548 -2.015 -7.236 1.00 0.00 H new ATOM 289 N ALA A 21 8.561 -0.201 -4.172 1.00 0.00 N ATOM 290 CA ALA A 21 8.704 1.261 -4.077 1.00 0.00 C ATOM 291 C ALA A 21 9.429 1.681 -2.783 1.00 0.00 C ATOM 292 O ALA A 21 10.660 1.635 -2.727 1.00 0.00 O ATOM 293 CB ALA A 21 7.323 1.879 -4.280 1.00 0.00 C ATOM 0 H ALA A 21 8.230 -0.650 -3.318 1.00 0.00 H new ATOM 0 HA ALA A 21 9.354 1.647 -4.862 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.397 2.965 -4.215 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.940 1.600 -5.262 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.644 1.515 -3.509 1.00 0.00 H new ATOM 299 N GLY A 22 8.679 2.129 -1.775 1.00 0.00 N ATOM 300 CA GLY A 22 9.266 2.601 -0.510 1.00 0.00 C ATOM 301 C GLY A 22 8.490 2.084 0.693 1.00 0.00 C ATOM 302 O GLY A 22 8.892 1.123 1.349 1.00 0.00 O ATOM 0 H GLY A 22 7.661 2.177 -1.806 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.303 2.272 -0.444 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.276 3.691 -0.497 1.00 0.00 H new ATOM 306 N MET A 23 7.384 2.774 0.979 1.00 0.00 N ATOM 307 CA MET A 23 6.515 2.434 2.119 1.00 0.00 C ATOM 308 C MET A 23 5.046 2.662 1.741 1.00 0.00 C ATOM 309 O MET A 23 4.278 1.696 1.695 1.00 0.00 O ATOM 310 CB MET A 23 6.892 3.237 3.390 1.00 0.00 C ATOM 311 CG MET A 23 8.243 2.863 4.014 1.00 0.00 C ATOM 312 SD MET A 23 8.238 1.127 4.501 1.00 0.00 S ATOM 313 CE MET A 23 9.947 0.949 5.045 1.00 0.00 C ATOM 0 H MET A 23 7.064 3.576 0.437 1.00 0.00 H new ATOM 0 HA MET A 23 6.661 1.380 2.354 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.905 4.298 3.141 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.111 3.094 4.137 1.00 0.00 H new ATOM 0 HG2 MET A 23 9.046 3.047 3.300 1.00 0.00 H new ATOM 0 HG3 MET A 23 8.438 3.492 4.882 1.00 0.00 H new ATOM 0 HE1 MET A 23 10.117 -0.074 5.382 1.00 0.00 H new ATOM 0 HE2 MET A 23 10.618 1.174 4.216 1.00 0.00 H new ATOM 0 HE3 MET A 23 10.141 1.639 5.867 1.00 0.00 H new ATOM 323 N ARG A 24 4.645 3.910 1.468 1.00 0.00 N ATOM 324 CA ARG A 24 3.224 4.192 1.183 1.00 0.00 C ATOM 325 C ARG A 24 2.982 5.457 0.305 1.00 0.00 C ATOM 326 O ARG A 24 3.860 6.150 -0.209 1.00 0.00 O ATOM 327 CB ARG A 24 2.560 4.325 2.585 1.00 0.00 C ATOM 328 CG ARG A 24 1.035 4.096 2.602 1.00 0.00 C ATOM 329 CD ARG A 24 0.161 5.345 2.778 1.00 0.00 C ATOM 330 NE ARG A 24 0.404 6.046 4.058 1.00 0.00 N ATOM 331 CZ ARG A 24 0.944 7.269 4.146 1.00 0.00 C ATOM 332 NH1 ARG A 24 1.318 7.977 3.087 1.00 0.00 N ATOM 333 NH2 ARG A 24 1.114 7.795 5.346 1.00 0.00 N ATOM 0 H ARG A 24 5.261 4.723 1.437 1.00 0.00 H new ATOM 0 HA ARG A 24 2.792 3.392 0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.028 3.611 3.263 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.768 5.320 2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.752 3.609 1.669 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.803 3.400 3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.349 6.032 1.953 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.889 5.058 2.721 1.00 0.00 H new ATOM 0 HE ARG A 24 0.146 5.571 4.923 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.199 7.594 2.149 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.724 8.904 3.211 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.836 7.272 6.176 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.523 8.725 5.442 1.00 0.00 H new ATOM 346 N PHE A 25 1.686 5.633 0.112 1.00 0.00 N ATOM 347 CA PHE A 25 0.999 6.775 -0.528 1.00 0.00 C ATOM 348 C PHE A 25 -0.533 6.553 -0.288 1.00 0.00 C ATOM 349 O PHE A 25 -1.250 7.515 -0.008 1.00 0.00 O ATOM 350 CB PHE A 25 1.262 6.911 -2.016 1.00 0.00 C ATOM 351 CG PHE A 25 0.804 8.245 -2.605 1.00 0.00 C ATOM 352 CD1 PHE A 25 1.551 9.384 -2.404 1.00 0.00 C ATOM 353 CD2 PHE A 25 -0.345 8.313 -3.359 1.00 0.00 C ATOM 354 CE1 PHE A 25 1.149 10.579 -2.947 1.00 0.00 C ATOM 355 CE2 PHE A 25 -0.746 9.508 -3.902 1.00 0.00 C ATOM 356 CZ PHE A 25 0.001 10.641 -3.695 1.00 0.00 C ATOM 0 H PHE A 25 1.017 4.927 0.421 1.00 0.00 H new ATOM 0 HA PHE A 25 1.379 7.697 -0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.330 6.791 -2.199 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.756 6.100 -2.540 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.456 9.337 -1.817 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.934 7.423 -3.524 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.737 11.470 -2.785 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.649 9.557 -4.492 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.315 11.582 -4.121 1.00 0.00 H new ATOM 366 N GLY A 26 -1.025 5.297 -0.379 1.00 0.00 N ATOM 367 CA GLY A 26 -2.434 4.990 -0.110 1.00 0.00 C ATOM 368 C GLY A 26 -2.720 3.481 0.062 1.00 0.00 C ATOM 369 O GLY A 26 -2.159 2.638 -0.651 1.00 0.00 O ATOM 0 H GLY A 26 -0.462 4.486 -0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.745 5.515 0.793 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.043 5.375 -0.928 1.00 0.00 H new ATOM 373 N LYS A 27 -3.622 3.226 1.035 1.00 0.00 N ATOM 374 CA LYS A 27 -4.220 1.902 1.388 1.00 0.00 C ATOM 375 C LYS A 27 -3.336 0.654 1.719 1.00 0.00 C ATOM 376 O LYS A 27 -2.140 0.653 1.424 1.00 0.00 O ATOM 377 CB LYS A 27 -5.304 1.640 0.336 1.00 0.00 C ATOM 378 CG LYS A 27 -4.895 1.296 -1.103 1.00 0.00 C ATOM 379 CD LYS A 27 -3.815 0.217 -1.286 1.00 0.00 C ATOM 380 CE LYS A 27 -3.428 0.057 -2.746 1.00 0.00 C ATOM 381 NZ LYS A 27 -4.389 -0.645 -3.599 1.00 0.00 N ATOM 0 H LYS A 27 -3.977 3.973 1.632 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.590 2.021 2.407 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.924 0.822 0.703 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.937 2.526 0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.787 0.976 -1.641 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.545 2.210 -1.583 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.933 0.481 -0.702 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.181 -0.734 -0.899 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.259 1.049 -3.166 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.478 -0.475 -2.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.036 -0.665 -4.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.511 -1.619 -3.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.304 -0.151 -3.571 1.00 0.00 H new ATOM 394 N CYS A 28 -3.893 -0.363 2.440 1.00 0.00 N ATOM 395 CA CYS A 28 -3.126 -1.599 2.788 1.00 0.00 C ATOM 396 C CYS A 28 -3.797 -3.033 2.814 1.00 0.00 C ATOM 397 O CYS A 28 -4.656 -3.315 3.648 1.00 0.00 O ATOM 398 CB CYS A 28 -2.458 -1.283 4.140 1.00 0.00 C ATOM 399 SG CYS A 28 -3.718 -0.772 5.335 1.00 0.00 S ATOM 0 H CYS A 28 -4.852 -0.354 2.786 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.473 -1.762 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.927 -2.161 4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.718 -0.492 4.016 1.00 0.00 H new ATOM 404 N MET A 29 -3.308 -3.960 1.956 1.00 0.00 N ATOM 405 CA MET A 29 -3.664 -5.419 1.896 1.00 0.00 C ATOM 406 C MET A 29 -4.913 -5.956 1.155 1.00 0.00 C ATOM 407 O MET A 29 -4.711 -6.854 0.333 1.00 0.00 O ATOM 408 CB MET A 29 -3.478 -6.197 3.205 1.00 0.00 C ATOM 409 CG MET A 29 -2.661 -7.461 2.872 1.00 0.00 C ATOM 410 SD MET A 29 -2.653 -8.608 4.261 1.00 0.00 S ATOM 411 CE MET A 29 -1.435 -9.796 3.670 1.00 0.00 C ATOM 0 H MET A 29 -2.619 -3.709 1.247 1.00 0.00 H new ATOM 0 HA MET A 29 -2.878 -5.624 1.169 1.00 0.00 H new ATOM 0 HB2 MET A 29 -2.959 -5.587 3.945 1.00 0.00 H new ATOM 0 HB3 MET A 29 -4.444 -6.465 3.634 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.083 -7.950 1.994 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.638 -7.181 2.621 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.304 -10.583 4.413 1.00 0.00 H new ATOM 0 HE2 MET A 29 -1.779 -10.235 2.733 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.483 -9.290 3.506 1.00 0.00 H new ATOM 421 N ASN A 30 -6.183 -5.607 1.434 1.00 0.00 N ATOM 422 CA ASN A 30 -7.270 -6.048 0.471 1.00 0.00 C ATOM 423 C ASN A 30 -6.896 -5.450 -0.929 1.00 0.00 C ATOM 424 O ASN A 30 -6.986 -6.043 -2.005 1.00 0.00 O ATOM 425 CB ASN A 30 -8.705 -5.530 0.778 1.00 0.00 C ATOM 426 CG ASN A 30 -9.202 -5.761 2.210 1.00 0.00 C ATOM 427 OD1 ASN A 30 -8.674 -6.569 2.974 1.00 0.00 O ATOM 428 ND2 ASN A 30 -10.256 -5.058 2.589 1.00 0.00 N ATOM 0 H ASN A 30 -6.490 -5.066 2.243 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.305 -7.135 0.537 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.738 -4.461 0.569 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.400 -6.011 0.090 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.642 -5.182 3.525 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.683 -4.392 1.945 1.00 0.00 H new ATOM 435 N ARG A 31 -6.445 -4.212 -0.751 1.00 0.00 N ATOM 436 CA ARG A 31 -5.878 -3.300 -1.664 1.00 0.00 C ATOM 437 C ARG A 31 -4.378 -3.326 -1.306 1.00 0.00 C ATOM 438 O ARG A 31 -3.999 -2.810 -0.263 1.00 0.00 O ATOM 439 CB ARG A 31 -6.609 -1.984 -1.318 1.00 0.00 C ATOM 440 CG ARG A 31 -6.530 -1.396 0.129 1.00 0.00 C ATOM 441 CD ARG A 31 -7.099 -2.179 1.320 1.00 0.00 C ATOM 442 NE ARG A 31 -7.111 -1.328 2.528 1.00 0.00 N ATOM 443 CZ ARG A 31 -7.459 -1.786 3.737 1.00 0.00 C ATOM 444 NH1 ARG A 31 -7.833 -3.041 3.953 1.00 0.00 N ATOM 445 NH2 ARG A 31 -7.426 -0.955 4.762 1.00 0.00 N ATOM 0 H ARG A 31 -6.489 -3.795 0.179 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.972 -3.482 -2.734 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.236 -1.219 -1.998 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.664 -2.130 -1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.478 -1.206 0.342 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.032 -0.428 0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.110 -2.517 1.093 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.498 -3.070 1.500 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.842 -0.348 2.437 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.864 -3.704 3.179 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.089 -3.342 4.893 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.140 0.014 4.624 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.687 -1.282 5.692 1.00 0.00 H new ATOM 458 N LYS A 32 -3.490 -3.820 -2.161 1.00 0.00 N ATOM 459 CA LYS A 32 -2.048 -3.918 -1.795 1.00 0.00 C ATOM 460 C LYS A 32 -1.431 -2.682 -2.432 1.00 0.00 C ATOM 461 O LYS A 32 -1.699 -2.355 -3.592 1.00 0.00 O ATOM 462 CB LYS A 32 -1.438 -5.257 -2.207 1.00 0.00 C ATOM 463 CG LYS A 32 -2.125 -6.393 -1.433 1.00 0.00 C ATOM 464 CD LYS A 32 -2.018 -7.760 -2.105 1.00 0.00 C ATOM 465 CE LYS A 32 -3.161 -8.038 -3.088 1.00 0.00 C ATOM 466 NZ LYS A 32 -3.007 -9.369 -3.698 1.00 0.00 N ATOM 0 H LYS A 32 -3.717 -4.157 -3.097 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.861 -3.920 -0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.558 -5.409 -3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.367 -5.259 -2.003 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.688 -6.455 -0.436 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.179 -6.145 -1.304 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.068 -7.824 -2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.009 -8.535 -1.339 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.117 -7.978 -2.568 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.173 -7.275 -3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.790 -9.540 -4.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.103 -9.413 -4.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.019 -10.095 -2.954 1.00 0.00 H new ATOM 479 N CYS A 33 -0.486 -2.085 -1.705 1.00 0.00 N ATOM 480 CA CYS A 33 -0.118 -0.675 -1.950 1.00 0.00 C ATOM 481 C CYS A 33 -0.102 0.076 -3.290 1.00 0.00 C ATOM 482 O CYS A 33 0.237 -0.406 -4.372 1.00 0.00 O ATOM 483 CB CYS A 33 1.336 -0.458 -1.481 1.00 0.00 C ATOM 484 SG CYS A 33 1.346 0.778 -0.185 1.00 0.00 S ATOM 0 H CYS A 33 0.034 -2.538 -0.954 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.996 -0.270 -1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.758 -1.394 -1.114 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.958 -0.134 -2.316 1.00 0.00 H new ATOM 489 N HIS A 34 -0.438 1.360 -3.055 1.00 0.00 N ATOM 490 CA HIS A 34 -0.224 2.420 -4.049 1.00 0.00 C ATOM 491 C HIS A 34 1.028 2.941 -3.274 1.00 0.00 C ATOM 492 O HIS A 34 0.921 3.873 -2.479 1.00 0.00 O ATOM 493 CB HIS A 34 -1.334 3.507 -4.170 1.00 0.00 C ATOM 494 CG HIS A 34 -2.757 3.088 -4.557 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.869 3.366 -3.760 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.131 2.301 -5.661 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.822 2.629 -4.431 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.486 2.006 -5.607 1.00 0.00 N ATOM 0 H HIS A 34 -0.859 1.684 -2.184 1.00 0.00 H new ATOM 0 HA HIS A 34 -0.170 2.124 -5.097 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.394 4.022 -3.211 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.997 4.239 -4.904 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.459 1.973 -6.440 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.823 2.543 -4.035 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.067 1.477 -6.257 1.00 0.00 H new ATOM 506 N CYS A 35 2.202 2.282 -3.406 1.00 0.00 N ATOM 507 CA CYS A 35 3.373 2.637 -2.582 1.00 0.00 C ATOM 508 C CYS A 35 4.210 3.641 -3.385 1.00 0.00 C ATOM 509 O CYS A 35 4.956 3.256 -4.281 1.00 0.00 O ATOM 510 CB CYS A 35 4.117 1.350 -2.100 1.00 0.00 C ATOM 511 SG CYS A 35 4.599 0.188 -3.436 1.00 0.00 S ATOM 0 H CYS A 35 2.360 1.517 -4.062 1.00 0.00 H new ATOM 0 HA CYS A 35 3.098 3.131 -1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.014 1.649 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.477 0.822 -1.393 1.00 0.00 H new ATOM 516 N THR A 36 3.979 4.947 -3.158 1.00 0.00 N ATOM 517 CA THR A 36 4.723 5.990 -3.910 1.00 0.00 C ATOM 518 C THR A 36 5.142 7.175 -2.992 1.00 0.00 C ATOM 519 O THR A 36 4.600 8.271 -3.162 1.00 0.00 O ATOM 520 CB THR A 36 3.897 6.470 -5.138 1.00 0.00 C ATOM 521 OG1 THR A 36 2.656 7.028 -4.725 1.00 0.00 O ATOM 522 CG2 THR A 36 3.583 5.358 -6.147 1.00 0.00 C ATOM 0 H THR A 36 3.305 5.305 -2.482 1.00 0.00 H new ATOM 0 HA THR A 36 5.646 5.545 -4.281 1.00 0.00 H new ATOM 0 HB THR A 36 4.529 7.212 -5.626 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.817 7.719 -4.049 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.005 5.770 -6.974 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.514 4.939 -6.528 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.006 4.574 -5.657 1.00 0.00 H new ATOM 530 N PRO A 37 6.101 7.063 -2.046 1.00 0.00 N ATOM 531 CA PRO A 37 6.470 8.198 -1.178 1.00 0.00 C ATOM 532 C PRO A 37 7.580 9.059 -1.812 1.00 0.00 C ATOM 533 O PRO A 37 8.686 8.597 -2.094 1.00 0.00 O ATOM 534 CB PRO A 37 6.914 7.499 0.110 1.00 0.00 C ATOM 535 CG PRO A 37 7.407 6.118 -0.317 1.00 0.00 C ATOM 536 CD PRO A 37 6.674 5.778 -1.617 1.00 0.00 C ATOM 0 HA PRO A 37 5.661 8.908 -1.009 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.705 8.060 0.607 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.088 7.418 0.816 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.486 6.121 -0.470 1.00 0.00 H new ATOM 0 HG3 PRO A 37 7.196 5.376 0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.355 5.374 -2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.899 5.029 -1.455 1.00 0.00 H new