USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 332 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 44 HIS : no HD1:sc= 0 X(o=-1.2,f=-1.2) USER MOD Set 1.2: A 46 HIS : no HD1:sc= -1.16 X(o=-1.2,f=-1.4) USER MOD Set 1.3: A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.337 X(o=-0.34,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0687) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -69:sc= 1.25 USER MOD Single : A 25 LYS NZ :NH3+ -127:sc= -0.769 (180deg=-2.88!) USER MOD Single : A 27 HIS : no HD1:sc= -1.27 K(o=-1.3,f=0.39) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.397 USER MOD Single : A 29 HIS : no HE2:sc= 1.09 K(o=1.1,f=-3.3!) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc= 2.23 (180deg=1.81) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -6.057 -4.511 -8.250 1.00 0.00 N ATOM 29 CA CYS A 3 -5.493 -3.599 -7.271 1.00 0.00 C ATOM 30 C CYS A 3 -6.550 -2.642 -6.702 1.00 0.00 C ATOM 31 O CYS A 3 -6.230 -1.542 -6.252 1.00 0.00 O ATOM 32 CB CYS A 3 -4.352 -2.818 -7.919 1.00 0.00 C ATOM 33 SG CYS A 3 -3.011 -3.877 -8.574 1.00 0.00 S ATOM 0 HA CYS A 3 -5.113 -4.183 -6.432 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.754 -2.213 -8.731 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.933 -2.129 -7.185 1.00 0.00 H new ATOM 38 N ASP A 4 -7.800 -3.071 -6.686 1.00 0.00 N ATOM 39 CA ASP A 4 -8.879 -2.249 -6.126 1.00 0.00 C ATOM 40 C ASP A 4 -9.314 -2.808 -4.774 1.00 0.00 C ATOM 41 O ASP A 4 -10.201 -2.266 -4.109 1.00 0.00 O ATOM 42 CB ASP A 4 -10.099 -2.193 -7.070 1.00 0.00 C ATOM 43 CG ASP A 4 -10.886 -3.498 -7.141 1.00 0.00 C ATOM 44 OD1 ASP A 4 -10.442 -4.446 -7.813 1.00 0.00 O ATOM 45 OD2 ASP A 4 -11.986 -3.583 -6.547 1.00 0.00 O ATOM 0 H ASP A 4 -8.100 -3.976 -7.049 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.492 -1.237 -6.004 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.765 -1.396 -6.740 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.759 -1.930 -8.072 1.00 0.00 H new ATOM 50 N HIS A 5 -8.683 -3.877 -4.366 1.00 0.00 N ATOM 51 CA HIS A 5 -9.037 -4.546 -3.132 1.00 0.00 C ATOM 52 C HIS A 5 -7.956 -4.307 -2.082 1.00 0.00 C ATOM 53 O HIS A 5 -6.784 -4.562 -2.325 1.00 0.00 O ATOM 54 CB HIS A 5 -9.253 -6.048 -3.407 1.00 0.00 C ATOM 55 CG HIS A 5 -9.677 -6.879 -2.224 1.00 0.00 C ATOM 56 ND1 HIS A 5 -10.986 -7.216 -1.944 1.00 0.00 N ATOM 57 CD2 HIS A 5 -8.930 -7.475 -1.271 1.00 0.00 C ATOM 58 CE1 HIS A 5 -10.994 -7.990 -0.852 1.00 0.00 C ATOM 59 NE2 HIS A 5 -9.764 -8.178 -0.402 1.00 0.00 N ATOM 0 H HIS A 5 -7.912 -4.311 -4.874 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.969 -4.139 -2.739 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.007 -6.150 -4.187 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.326 -6.462 -3.804 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.854 -7.417 -1.193 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.883 -8.404 -0.400 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.484 -8.724 0.412 1.00 0.00 H new ATOM 67 N PHE A 6 -8.364 -3.813 -0.941 1.00 0.00 N ATOM 68 CA PHE A 6 -7.471 -3.495 0.153 1.00 0.00 C ATOM 69 C PHE A 6 -7.133 -4.760 0.942 1.00 0.00 C ATOM 70 O PHE A 6 -8.022 -5.418 1.476 1.00 0.00 O ATOM 71 CB PHE A 6 -8.150 -2.447 1.056 1.00 0.00 C ATOM 72 CG PHE A 6 -7.400 -2.071 2.308 1.00 0.00 C ATOM 73 CD1 PHE A 6 -6.427 -1.085 2.290 1.00 0.00 C ATOM 74 CD2 PHE A 6 -7.692 -2.692 3.514 1.00 0.00 C ATOM 75 CE1 PHE A 6 -5.767 -0.733 3.448 1.00 0.00 C ATOM 76 CE2 PHE A 6 -7.029 -2.345 4.668 1.00 0.00 C ATOM 77 CZ PHE A 6 -6.068 -1.363 4.636 1.00 0.00 C ATOM 0 H PHE A 6 -9.344 -3.615 -0.739 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.538 -3.085 -0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.315 -1.543 0.470 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.131 -2.825 1.343 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.184 -0.589 1.362 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.451 -3.459 3.547 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.012 0.039 3.424 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.263 -2.843 5.597 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.549 -1.085 5.541 1.00 0.00 H new ATOM 87 N LEU A 7 -5.864 -5.093 0.994 1.00 0.00 N ATOM 88 CA LEU A 7 -5.393 -6.268 1.719 1.00 0.00 C ATOM 89 C LEU A 7 -4.951 -5.884 3.117 1.00 0.00 C ATOM 90 O LEU A 7 -5.383 -6.475 4.111 1.00 0.00 O ATOM 91 CB LEU A 7 -4.216 -6.932 0.987 1.00 0.00 C ATOM 92 CG LEU A 7 -4.495 -7.506 -0.401 1.00 0.00 C ATOM 93 CD1 LEU A 7 -3.228 -8.106 -0.977 1.00 0.00 C ATOM 94 CD2 LEU A 7 -5.586 -8.559 -0.342 1.00 0.00 C ATOM 0 H LEU A 7 -5.123 -4.562 0.537 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.221 -6.975 1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.417 -6.197 0.895 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.837 -7.737 1.616 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.835 -6.695 -1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.435 -8.513 -1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.463 -7.334 -1.055 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.873 -8.903 -0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.766 -8.952 -1.342 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.274 -9.370 0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.503 -8.112 0.043 1.00 0.00 H new ATOM 106 N GLY A 8 -4.121 -4.882 3.198 1.00 0.00 N ATOM 107 CA GLY A 8 -3.587 -4.482 4.459 1.00 0.00 C ATOM 108 C GLY A 8 -2.964 -3.130 4.378 1.00 0.00 C ATOM 109 O GLY A 8 -3.077 -2.454 3.346 1.00 0.00 O ATOM 0 H GLY A 8 -3.802 -4.330 2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.380 -4.475 5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.844 -5.208 4.789 1.00 0.00 H new ATOM 113 N GLU A 9 -2.284 -2.750 5.413 1.00 0.00 N ATOM 114 CA GLU A 9 -1.703 -1.438 5.516 1.00 0.00 C ATOM 115 C GLU A 9 -0.251 -1.553 5.962 1.00 0.00 C ATOM 116 O GLU A 9 0.097 -2.445 6.750 1.00 0.00 O ATOM 117 CB GLU A 9 -2.496 -0.637 6.546 1.00 0.00 C ATOM 118 CG GLU A 9 -2.062 0.802 6.715 1.00 0.00 C ATOM 119 CD GLU A 9 -2.775 1.457 7.855 1.00 0.00 C ATOM 120 OE1 GLU A 9 -2.211 1.499 8.974 1.00 0.00 O ATOM 121 OE2 GLU A 9 -3.912 1.906 7.678 1.00 0.00 O ATOM 0 H GLU A 9 -2.111 -3.345 6.223 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.735 -0.938 4.548 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.548 -0.652 6.262 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.419 -1.139 7.511 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.986 0.841 6.886 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.259 1.353 5.796 1.00 0.00 H new ATOM 128 N ALA A 10 0.582 -0.683 5.460 1.00 0.00 N ATOM 129 CA ALA A 10 1.968 -0.643 5.836 1.00 0.00 C ATOM 130 C ALA A 10 2.351 0.774 6.260 1.00 0.00 C ATOM 131 O ALA A 10 1.884 1.750 5.669 1.00 0.00 O ATOM 132 CB ALA A 10 2.851 -1.109 4.686 1.00 0.00 C ATOM 0 H ALA A 10 0.316 0.023 4.774 1.00 0.00 H new ATOM 0 HA ALA A 10 2.121 -1.319 6.678 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.897 -1.071 4.992 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.588 -2.132 4.417 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.701 -0.458 3.825 1.00 0.00 H new ATOM 138 N PRO A 11 3.141 0.914 7.329 1.00 0.00 N ATOM 139 CA PRO A 11 3.648 2.210 7.756 1.00 0.00 C ATOM 140 C PRO A 11 4.899 2.602 6.954 1.00 0.00 C ATOM 141 O PRO A 11 5.947 1.954 7.054 1.00 0.00 O ATOM 142 CB PRO A 11 3.991 1.983 9.230 1.00 0.00 C ATOM 143 CG PRO A 11 4.326 0.524 9.329 1.00 0.00 C ATOM 144 CD PRO A 11 3.572 -0.179 8.229 1.00 0.00 C ATOM 0 HA PRO A 11 2.935 3.020 7.603 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.832 2.603 9.540 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.151 2.240 9.875 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.399 0.367 9.222 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.042 0.129 10.304 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.205 -0.897 7.708 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.718 -0.732 8.621 1.00 0.00 H new ATOM 152 N VAL A 12 4.781 3.616 6.127 1.00 0.00 N ATOM 153 CA VAL A 12 5.889 4.040 5.287 1.00 0.00 C ATOM 154 C VAL A 12 6.131 5.531 5.433 1.00 0.00 C ATOM 155 O VAL A 12 5.234 6.341 5.168 1.00 0.00 O ATOM 156 CB VAL A 12 5.615 3.731 3.786 1.00 0.00 C ATOM 157 CG1 VAL A 12 6.817 4.066 2.917 1.00 0.00 C ATOM 158 CG2 VAL A 12 5.226 2.291 3.600 1.00 0.00 C ATOM 0 H VAL A 12 3.929 4.166 6.015 1.00 0.00 H new ATOM 0 HA VAL A 12 6.768 3.484 5.614 1.00 0.00 H new ATOM 0 HB VAL A 12 4.785 4.363 3.471 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.589 3.837 1.876 1.00 0.00 H new ATOM 0 HG12 VAL A 12 7.051 5.126 3.013 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.675 3.475 3.239 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.039 2.098 2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.034 1.648 3.949 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.322 2.081 4.172 1.00 0.00 H new ATOM 168 N TYR A 13 7.319 5.887 5.858 1.00 0.00 N ATOM 169 CA TYR A 13 7.727 7.264 5.968 1.00 0.00 C ATOM 170 C TYR A 13 9.249 7.337 5.959 1.00 0.00 C ATOM 171 O TYR A 13 9.894 6.777 6.843 1.00 0.00 O ATOM 172 CB TYR A 13 7.142 7.950 7.211 1.00 0.00 C ATOM 173 CG TYR A 13 7.549 9.397 7.338 1.00 0.00 C ATOM 174 CD1 TYR A 13 7.154 10.334 6.393 1.00 0.00 C ATOM 175 CD2 TYR A 13 8.336 9.823 8.392 1.00 0.00 C ATOM 176 CE1 TYR A 13 7.535 11.649 6.497 1.00 0.00 C ATOM 177 CE2 TYR A 13 8.720 11.136 8.504 1.00 0.00 C ATOM 178 CZ TYR A 13 8.320 12.044 7.555 1.00 0.00 C ATOM 179 OH TYR A 13 8.695 13.352 7.670 1.00 0.00 O ATOM 0 H TYR A 13 8.037 5.220 6.140 1.00 0.00 H new ATOM 0 HA TYR A 13 7.332 7.808 5.110 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.054 7.887 7.175 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.463 7.409 8.101 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.537 10.024 5.563 1.00 0.00 H new ATOM 0 HD2 TYR A 13 8.654 9.111 9.139 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.221 12.367 5.754 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.334 11.453 9.334 1.00 0.00 H new ATOM 0 HH TYR A 13 9.246 13.465 8.472 1.00 0.00 H new ATOM 189 N PRO A 14 9.860 8.047 4.978 1.00 0.00 N ATOM 190 CA PRO A 14 9.141 8.824 3.945 1.00 0.00 C ATOM 191 C PRO A 14 8.320 7.948 2.995 1.00 0.00 C ATOM 192 O PRO A 14 8.662 6.794 2.738 1.00 0.00 O ATOM 193 CB PRO A 14 10.257 9.534 3.192 1.00 0.00 C ATOM 194 CG PRO A 14 11.459 8.684 3.401 1.00 0.00 C ATOM 195 CD PRO A 14 11.321 8.113 4.780 1.00 0.00 C ATOM 0 HA PRO A 14 8.410 9.499 4.391 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.020 9.630 2.132 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.414 10.542 3.576 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.513 7.892 2.654 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.373 9.271 3.310 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.782 7.128 4.855 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.800 8.746 5.527 1.00 0.00 H new ATOM 203 N CYS A 15 7.257 8.495 2.486 1.00 0.00 N ATOM 204 CA CYS A 15 6.346 7.741 1.682 1.00 0.00 C ATOM 205 C CYS A 15 6.331 8.265 0.257 1.00 0.00 C ATOM 206 O CYS A 15 6.128 9.465 0.021 1.00 0.00 O ATOM 207 CB CYS A 15 4.943 7.786 2.295 1.00 0.00 C ATOM 208 SG CYS A 15 3.744 6.693 1.485 1.00 0.00 S ATOM 0 H CYS A 15 6.998 9.473 2.616 1.00 0.00 H new ATOM 0 HA CYS A 15 6.678 6.703 1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.010 7.516 3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.572 8.810 2.251 1.00 0.00 H new ATOM 213 N LYS A 16 6.594 7.370 -0.675 1.00 0.00 N ATOM 214 CA LYS A 16 6.592 7.639 -2.102 1.00 0.00 C ATOM 215 C LYS A 16 5.927 6.450 -2.784 1.00 0.00 C ATOM 216 O LYS A 16 5.748 5.401 -2.133 1.00 0.00 O ATOM 217 CB LYS A 16 8.028 7.822 -2.637 1.00 0.00 C ATOM 218 CG LYS A 16 8.789 9.022 -2.072 1.00 0.00 C ATOM 219 CD LYS A 16 8.118 10.342 -2.439 1.00 0.00 C ATOM 220 CE LYS A 16 8.864 11.550 -1.872 1.00 0.00 C ATOM 221 NZ LYS A 16 8.871 11.571 -0.390 1.00 0.00 N ATOM 0 H LYS A 16 6.823 6.401 -0.453 1.00 0.00 H new ATOM 0 HA LYS A 16 6.052 8.563 -2.307 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.597 6.918 -2.420 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.984 7.919 -3.722 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.851 8.935 -0.987 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.811 9.016 -2.451 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.062 10.429 -3.524 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.094 10.342 -2.066 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.891 11.542 -2.236 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.401 12.465 -2.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.283 12.466 -0.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.896 11.487 -0.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.438 10.775 -0.034 1.00 0.00 H new ATOM 235 N GLU A 17 5.605 6.589 -4.067 1.00 0.00 N ATOM 236 CA GLU A 17 4.872 5.552 -4.820 1.00 0.00 C ATOM 237 C GLU A 17 5.590 4.225 -4.835 1.00 0.00 C ATOM 238 O GLU A 17 5.048 3.204 -4.391 1.00 0.00 O ATOM 239 CB GLU A 17 4.597 5.977 -6.264 1.00 0.00 C ATOM 240 CG GLU A 17 3.573 7.073 -6.432 1.00 0.00 C ATOM 241 CD GLU A 17 3.314 7.370 -7.885 1.00 0.00 C ATOM 242 OE1 GLU A 17 2.806 6.478 -8.616 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.585 8.500 -8.332 1.00 0.00 O ATOM 0 H GLU A 17 5.839 7.414 -4.619 1.00 0.00 H new ATOM 0 HA GLU A 17 3.927 5.432 -4.291 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.534 6.307 -6.713 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.265 5.103 -6.825 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.642 6.779 -5.948 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.921 7.977 -5.931 1.00 0.00 H new ATOM 250 N LYS A 18 6.808 4.246 -5.318 1.00 0.00 N ATOM 251 CA LYS A 18 7.605 3.043 -5.471 1.00 0.00 C ATOM 252 C LYS A 18 7.879 2.382 -4.126 1.00 0.00 C ATOM 253 O LYS A 18 7.857 1.160 -4.018 1.00 0.00 O ATOM 254 CB LYS A 18 8.900 3.347 -6.222 1.00 0.00 C ATOM 255 CG LYS A 18 8.674 3.879 -7.630 1.00 0.00 C ATOM 256 CD LYS A 18 9.983 4.201 -8.323 1.00 0.00 C ATOM 257 CE LYS A 18 9.745 4.752 -9.718 1.00 0.00 C ATOM 258 NZ LYS A 18 11.009 5.051 -10.421 1.00 0.00 N ATOM 0 H LYS A 18 7.281 5.099 -5.619 1.00 0.00 H new ATOM 0 HA LYS A 18 7.032 2.332 -6.066 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.477 4.077 -5.654 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.501 2.439 -6.277 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.125 3.141 -8.214 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.055 4.775 -7.586 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.541 4.928 -7.732 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.596 3.302 -8.384 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.170 4.031 -10.299 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.145 5.659 -9.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.799 5.425 -11.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.547 5.758 -9.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.572 4.181 -10.509 1.00 0.00 H new ATOM 272 N ALA A 19 8.095 3.195 -3.106 1.00 0.00 N ATOM 273 CA ALA A 19 8.327 2.709 -1.755 1.00 0.00 C ATOM 274 C ALA A 19 7.101 1.981 -1.241 1.00 0.00 C ATOM 275 O ALA A 19 7.192 0.829 -0.818 1.00 0.00 O ATOM 276 CB ALA A 19 8.674 3.859 -0.822 1.00 0.00 C ATOM 0 H ALA A 19 8.115 4.211 -3.190 1.00 0.00 H new ATOM 0 HA ALA A 19 9.168 2.016 -1.782 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.844 3.473 0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.577 4.356 -1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.851 4.573 -0.803 1.00 0.00 H new ATOM 282 N CYS A 20 5.956 2.640 -1.335 1.00 0.00 N ATOM 283 CA CYS A 20 4.690 2.099 -0.855 1.00 0.00 C ATOM 284 C CYS A 20 4.340 0.809 -1.621 1.00 0.00 C ATOM 285 O CYS A 20 4.024 -0.226 -1.024 1.00 0.00 O ATOM 286 CB CYS A 20 3.584 3.172 -1.004 1.00 0.00 C ATOM 287 SG CYS A 20 1.943 2.732 -0.335 1.00 0.00 S ATOM 0 H CYS A 20 5.877 3.569 -1.748 1.00 0.00 H new ATOM 0 HA CYS A 20 4.774 1.840 0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.922 4.084 -0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.472 3.404 -2.063 1.00 0.00 H new ATOM 292 N LYS A 21 4.489 0.849 -2.938 1.00 0.00 N ATOM 293 CA LYS A 21 4.188 -0.297 -3.772 1.00 0.00 C ATOM 294 C LYS A 21 5.137 -1.465 -3.468 1.00 0.00 C ATOM 295 O LYS A 21 4.722 -2.630 -3.470 1.00 0.00 O ATOM 296 CB LYS A 21 4.280 0.080 -5.249 1.00 0.00 C ATOM 297 CG LYS A 21 3.824 -1.022 -6.192 1.00 0.00 C ATOM 298 CD LYS A 21 3.972 -0.627 -7.647 1.00 0.00 C ATOM 299 CE LYS A 21 5.433 -0.513 -8.052 1.00 0.00 C ATOM 300 NZ LYS A 21 5.579 -0.115 -9.455 1.00 0.00 N ATOM 0 H LYS A 21 4.818 1.668 -3.449 1.00 0.00 H new ATOM 0 HA LYS A 21 3.170 -0.615 -3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.676 0.970 -5.426 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.311 0.343 -5.484 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.405 -1.924 -6.001 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.781 -1.265 -5.987 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.476 -1.365 -8.277 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.471 0.326 -7.818 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.931 0.216 -7.413 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.930 -1.470 -7.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.589 -0.048 -9.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.125 -0.824 -10.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.126 0.810 -9.602 1.00 0.00 H new ATOM 314 N SER A 22 6.396 -1.149 -3.200 1.00 0.00 N ATOM 315 CA SER A 22 7.386 -2.157 -2.917 1.00 0.00 C ATOM 316 C SER A 22 7.062 -2.867 -1.617 1.00 0.00 C ATOM 317 O SER A 22 6.853 -4.079 -1.617 1.00 0.00 O ATOM 318 CB SER A 22 8.794 -1.548 -2.855 1.00 0.00 C ATOM 319 OG SER A 22 9.806 -2.554 -2.748 1.00 0.00 O ATOM 0 H SER A 22 6.750 -0.193 -3.175 1.00 0.00 H new ATOM 0 HA SER A 22 7.367 -2.884 -3.729 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.970 -0.949 -3.749 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.861 -0.874 -2.001 1.00 0.00 H new ATOM 0 HG SER A 22 9.749 -2.983 -1.869 1.00 0.00 H new ATOM 325 N VAL A 23 6.959 -2.108 -0.524 1.00 0.00 N ATOM 326 CA VAL A 23 6.747 -2.651 0.746 1.00 0.00 C ATOM 327 C VAL A 23 5.420 -3.386 0.842 1.00 0.00 C ATOM 328 O VAL A 23 5.333 -4.386 1.523 1.00 0.00 O ATOM 329 CB VAL A 23 6.871 -1.584 1.828 1.00 0.00 C ATOM 330 CG1 VAL A 23 8.256 -0.952 1.836 1.00 0.00 C ATOM 331 CG2 VAL A 23 5.788 -0.538 1.727 1.00 0.00 C ATOM 0 H VAL A 23 7.027 -1.090 -0.535 1.00 0.00 H new ATOM 0 HA VAL A 23 7.530 -3.391 0.912 1.00 0.00 H new ATOM 0 HB VAL A 23 6.734 -2.090 2.784 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.307 -0.196 2.620 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.006 -1.721 2.024 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.449 -0.486 0.870 1.00 0.00 H new ATOM 0 HG21 VAL A 23 5.919 0.199 2.519 1.00 0.00 H new ATOM 0 HG22 VAL A 23 5.849 -0.044 0.757 1.00 0.00 H new ATOM 0 HG23 VAL A 23 4.813 -1.013 1.832 1.00 0.00 H new ATOM 341 N CYS A 24 4.403 -2.927 0.130 1.00 0.00 N ATOM 342 CA CYS A 24 3.137 -3.635 0.109 1.00 0.00 C ATOM 343 C CYS A 24 3.269 -5.035 -0.445 1.00 0.00 C ATOM 344 O CYS A 24 2.620 -5.951 0.037 1.00 0.00 O ATOM 345 CB CYS A 24 2.052 -2.850 -0.598 1.00 0.00 C ATOM 346 SG CYS A 24 1.358 -1.547 0.439 1.00 0.00 S ATOM 0 H CYS A 24 4.430 -2.078 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 24 2.828 -3.737 1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.461 -2.408 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.256 -3.530 -0.904 1.00 0.00 H new ATOM 351 N LYS A 25 4.165 -5.212 -1.396 1.00 0.00 N ATOM 352 CA LYS A 25 4.408 -6.515 -1.982 1.00 0.00 C ATOM 353 C LYS A 25 5.412 -7.313 -1.157 1.00 0.00 C ATOM 354 O LYS A 25 5.641 -8.488 -1.413 1.00 0.00 O ATOM 355 CB LYS A 25 4.871 -6.397 -3.431 1.00 0.00 C ATOM 356 CG LYS A 25 3.805 -5.866 -4.376 1.00 0.00 C ATOM 357 CD LYS A 25 4.275 -5.735 -5.841 1.00 0.00 C ATOM 358 CE LYS A 25 4.749 -7.062 -6.479 1.00 0.00 C ATOM 359 NZ LYS A 25 6.120 -7.476 -6.053 1.00 0.00 N ATOM 0 H LYS A 25 4.741 -4.463 -1.782 1.00 0.00 H new ATOM 0 HA LYS A 25 3.461 -7.055 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.740 -5.740 -3.472 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.196 -7.377 -3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.940 -6.528 -4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.474 -4.890 -4.022 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.457 -5.330 -6.438 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.090 -5.013 -5.886 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.044 -7.852 -6.220 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.730 -6.961 -7.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.706 -7.655 -6.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.551 -6.718 -5.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.059 -8.343 -5.483 1.00 0.00 H new ATOM 373 N GLU A 26 6.026 -6.661 -0.201 1.00 0.00 N ATOM 374 CA GLU A 26 6.965 -7.306 0.691 1.00 0.00 C ATOM 375 C GLU A 26 6.270 -7.734 1.986 1.00 0.00 C ATOM 376 O GLU A 26 6.561 -8.795 2.534 1.00 0.00 O ATOM 377 CB GLU A 26 8.163 -6.404 0.946 1.00 0.00 C ATOM 378 CG GLU A 26 8.979 -6.157 -0.311 1.00 0.00 C ATOM 379 CD GLU A 26 10.112 -5.195 -0.112 1.00 0.00 C ATOM 380 OE1 GLU A 26 10.044 -4.059 -0.628 1.00 0.00 O ATOM 381 OE2 GLU A 26 11.117 -5.559 0.526 1.00 0.00 O ATOM 0 H GLU A 26 5.891 -5.667 -0.017 1.00 0.00 H new ATOM 0 HA GLU A 26 7.342 -8.212 0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.818 -5.450 1.345 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.800 -6.856 1.706 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.378 -7.107 -0.667 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.321 -5.774 -1.092 1.00 0.00 H new ATOM 388 N HIS A 27 5.349 -6.910 2.466 1.00 0.00 N ATOM 389 CA HIS A 27 4.516 -7.280 3.608 1.00 0.00 C ATOM 390 C HIS A 27 3.518 -8.331 3.155 1.00 0.00 C ATOM 391 O HIS A 27 3.288 -9.337 3.833 1.00 0.00 O ATOM 392 CB HIS A 27 3.741 -6.070 4.196 1.00 0.00 C ATOM 393 CG HIS A 27 4.559 -5.046 4.943 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.509 -4.876 6.313 1.00 0.00 N ATOM 395 CD2 HIS A 27 5.404 -4.098 4.490 1.00 0.00 C ATOM 396 CE1 HIS A 27 5.306 -3.853 6.634 1.00 0.00 C ATOM 397 NE2 HIS A 27 5.875 -3.344 5.561 1.00 0.00 N ATOM 0 H HIS A 27 5.158 -5.983 2.086 1.00 0.00 H new ATOM 0 HA HIS A 27 5.171 -7.660 4.392 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.226 -5.565 3.379 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.973 -6.451 4.870 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.674 -3.947 3.455 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.463 -3.492 7.640 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.526 -2.560 5.523 1.00 0.00 H new ATOM 405 N TYR A 28 2.937 -8.095 1.997 1.00 0.00 N ATOM 406 CA TYR A 28 1.973 -8.991 1.425 1.00 0.00 C ATOM 407 C TYR A 28 2.451 -9.364 0.043 1.00 0.00 C ATOM 408 O TYR A 28 2.275 -8.607 -0.904 1.00 0.00 O ATOM 409 CB TYR A 28 0.586 -8.314 1.320 1.00 0.00 C ATOM 410 CG TYR A 28 0.102 -7.685 2.607 1.00 0.00 C ATOM 411 CD1 TYR A 28 -0.617 -8.414 3.538 1.00 0.00 C ATOM 412 CD2 TYR A 28 0.387 -6.354 2.893 1.00 0.00 C ATOM 413 CE1 TYR A 28 -1.035 -7.837 4.715 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.030 -5.771 4.065 1.00 0.00 C ATOM 415 CZ TYR A 28 -0.738 -6.516 4.974 1.00 0.00 C ATOM 416 OH TYR A 28 -1.143 -5.945 6.149 1.00 0.00 O ATOM 0 H TYR A 28 3.126 -7.269 1.429 1.00 0.00 H new ATOM 0 HA TYR A 28 1.874 -9.873 2.058 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.627 -7.547 0.547 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.144 -9.056 0.995 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.853 -9.449 3.338 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.947 -5.767 2.180 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.594 -8.417 5.434 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.198 -4.735 4.269 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.853 -5.009 6.175 1.00 0.00 H new ATOM 426 N HIS A 29 3.057 -10.520 -0.089 1.00 0.00 N ATOM 427 CA HIS A 29 3.612 -10.966 -1.385 1.00 0.00 C ATOM 428 C HIS A 29 2.524 -11.257 -2.411 1.00 0.00 C ATOM 429 O HIS A 29 2.804 -11.587 -3.567 1.00 0.00 O ATOM 430 CB HIS A 29 4.513 -12.197 -1.229 1.00 0.00 C ATOM 431 CG HIS A 29 5.734 -11.984 -0.384 1.00 0.00 C ATOM 432 ND1 HIS A 29 6.551 -10.882 -0.470 1.00 0.00 N ATOM 433 CD2 HIS A 29 6.266 -12.764 0.581 1.00 0.00 C ATOM 434 CE1 HIS A 29 7.532 -11.020 0.416 1.00 0.00 C ATOM 435 NE2 HIS A 29 7.407 -12.150 1.089 1.00 0.00 N ATOM 0 H HIS A 29 3.188 -11.183 0.675 1.00 0.00 H new ATOM 0 HA HIS A 29 4.215 -10.135 -1.751 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.926 -13.006 -0.795 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.827 -12.527 -2.219 1.00 0.00 H new ATOM 0 HD1 HIS A 29 6.426 -10.094 -1.105 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.869 -13.714 0.907 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.326 -10.303 0.566 1.00 0.00 H new ATOM 443 N HIS A 30 1.300 -11.134 -1.993 1.00 0.00 N ATOM 444 CA HIS A 30 0.169 -11.392 -2.837 1.00 0.00 C ATOM 445 C HIS A 30 -0.362 -10.067 -3.406 1.00 0.00 C ATOM 446 O HIS A 30 -1.209 -10.061 -4.296 1.00 0.00 O ATOM 447 CB HIS A 30 -0.950 -12.078 -2.030 1.00 0.00 C ATOM 448 CG HIS A 30 -0.540 -13.302 -1.239 1.00 0.00 C ATOM 449 ND1 HIS A 30 -0.622 -14.609 -1.692 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.081 -13.389 0.037 1.00 0.00 C ATOM 451 CE1 HIS A 30 -0.235 -15.416 -0.705 1.00 0.00 C ATOM 452 NE2 HIS A 30 0.107 -14.725 0.369 1.00 0.00 N ATOM 0 H HIS A 30 1.054 -10.848 -1.045 1.00 0.00 H new ATOM 0 HA HIS A 30 0.480 -12.047 -3.651 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.373 -11.348 -1.340 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.745 -12.364 -2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 30 0.108 -12.551 0.691 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.205 -16.493 -0.773 1.00 0.00 H new ATOM 0 HE2 HIS A 30 0.440 -15.096 1.259 1.00 0.00 H new ATOM 460 N ALA A 31 0.163 -8.951 -2.893 1.00 0.00 N ATOM 461 CA ALA A 31 -0.305 -7.622 -3.273 1.00 0.00 C ATOM 462 C ALA A 31 0.252 -7.205 -4.622 1.00 0.00 C ATOM 463 O ALA A 31 1.234 -7.775 -5.104 1.00 0.00 O ATOM 464 CB ALA A 31 0.067 -6.597 -2.209 1.00 0.00 C ATOM 0 H ALA A 31 0.919 -8.946 -2.208 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.391 -7.665 -3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.291 -5.613 -2.511 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.392 -6.874 -1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.151 -6.569 -2.093 1.00 0.00 H new ATOM 470 N CYS A 32 -0.359 -6.221 -5.220 1.00 0.00 N ATOM 471 CA CYS A 32 0.062 -5.747 -6.515 1.00 0.00 C ATOM 472 C CYS A 32 0.479 -4.282 -6.476 1.00 0.00 C ATOM 473 O CYS A 32 1.508 -3.901 -7.055 1.00 0.00 O ATOM 474 CB CYS A 32 -1.049 -5.965 -7.541 1.00 0.00 C ATOM 475 SG CYS A 32 -2.661 -5.221 -7.092 1.00 0.00 S ATOM 0 H CYS A 32 -1.160 -5.725 -4.829 1.00 0.00 H new ATOM 0 HA CYS A 32 0.938 -6.323 -6.812 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.728 -5.553 -8.498 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.186 -7.037 -7.686 1.00 0.00 H new ATOM 480 N LYS A 33 -0.277 -3.466 -5.764 1.00 0.00 N ATOM 481 CA LYS A 33 -0.017 -2.052 -5.732 1.00 0.00 C ATOM 482 C LYS A 33 -0.279 -1.491 -4.349 1.00 0.00 C ATOM 483 O LYS A 33 -1.104 -2.009 -3.619 1.00 0.00 O ATOM 484 CB LYS A 33 -0.894 -1.326 -6.774 1.00 0.00 C ATOM 485 CG LYS A 33 -0.665 0.176 -6.836 1.00 0.00 C ATOM 486 CD LYS A 33 -1.623 0.867 -7.779 1.00 0.00 C ATOM 487 CE LYS A 33 -1.443 2.376 -7.717 1.00 0.00 C ATOM 488 NZ LYS A 33 -1.703 2.906 -6.354 1.00 0.00 N ATOM 0 H LYS A 33 -1.074 -3.765 -5.203 1.00 0.00 H new ATOM 0 HA LYS A 33 1.033 -1.890 -5.977 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.701 -1.754 -7.758 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.943 -1.514 -6.545 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.774 0.599 -5.837 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.359 0.372 -7.155 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.455 0.517 -8.797 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.649 0.607 -7.518 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.428 2.634 -8.020 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.119 2.852 -8.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.771 3.943 -6.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.596 2.513 -5.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.924 2.633 -5.721 1.00 0.00 H new ATOM 502 N GLY A 34 0.450 -0.468 -3.997 1.00 0.00 N ATOM 503 CA GLY A 34 0.222 0.238 -2.771 1.00 0.00 C ATOM 504 C GLY A 34 -0.178 1.656 -3.097 1.00 0.00 C ATOM 505 O GLY A 34 -0.045 2.071 -4.261 1.00 0.00 O ATOM 0 H GLY A 34 1.221 -0.101 -4.555 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.561 -0.252 -2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.123 0.231 -2.158 1.00 0.00 H new ATOM 509 N GLU A 35 -0.715 2.377 -2.147 1.00 0.00 N ATOM 510 CA GLU A 35 -1.051 3.769 -2.354 1.00 0.00 C ATOM 511 C GLU A 35 -0.978 4.524 -1.049 1.00 0.00 C ATOM 512 O GLU A 35 -1.539 4.100 -0.035 1.00 0.00 O ATOM 513 CB GLU A 35 -2.425 3.940 -3.004 1.00 0.00 C ATOM 514 CG GLU A 35 -2.715 5.356 -3.466 1.00 0.00 C ATOM 515 CD GLU A 35 -1.648 5.886 -4.383 1.00 0.00 C ATOM 516 OE1 GLU A 35 -0.834 6.728 -3.948 1.00 0.00 O ATOM 517 OE2 GLU A 35 -1.585 5.469 -5.558 1.00 0.00 O ATOM 0 H GLU A 35 -0.932 2.024 -1.215 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.318 4.184 -3.045 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.498 3.267 -3.859 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.193 3.636 -2.293 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.676 5.379 -3.979 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.802 6.009 -2.597 1.00 0.00 H new ATOM 524 N CYS A 36 -0.299 5.621 -1.095 1.00 0.00 N ATOM 525 CA CYS A 36 -0.052 6.454 0.041 1.00 0.00 C ATOM 526 C CYS A 36 -1.189 7.490 0.134 1.00 0.00 C ATOM 527 O CYS A 36 -1.228 8.461 -0.636 1.00 0.00 O ATOM 528 CB CYS A 36 1.303 7.120 -0.189 1.00 0.00 C ATOM 529 SG CYS A 36 2.106 7.854 1.253 1.00 0.00 S ATOM 0 H CYS A 36 0.116 5.978 -1.956 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.027 5.897 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.979 6.377 -0.613 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.175 7.900 -0.940 1.00 0.00 H new ATOM 534 N GLU A 37 -2.111 7.272 1.058 1.00 0.00 N ATOM 535 CA GLU A 37 -3.337 8.074 1.154 1.00 0.00 C ATOM 536 C GLU A 37 -3.505 8.657 2.540 1.00 0.00 C ATOM 537 O GLU A 37 -3.258 7.974 3.527 1.00 0.00 O ATOM 538 CB GLU A 37 -4.556 7.179 0.882 1.00 0.00 C ATOM 539 CG GLU A 37 -4.646 6.605 -0.517 1.00 0.00 C ATOM 540 CD GLU A 37 -5.000 7.646 -1.542 1.00 0.00 C ATOM 541 OE1 GLU A 37 -4.138 8.424 -1.949 1.00 0.00 O ATOM 542 OE2 GLU A 37 -6.178 7.699 -1.968 1.00 0.00 O ATOM 0 H GLU A 37 -2.039 6.539 1.764 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.262 8.880 0.424 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.545 6.354 1.594 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.459 7.757 1.077 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.692 6.148 -0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.394 5.813 -0.534 1.00 0.00 H new ATOM 549 N TYR A 38 -3.919 9.903 2.615 1.00 0.00 N ATOM 550 CA TYR A 38 -4.262 10.501 3.882 1.00 0.00 C ATOM 551 C TYR A 38 -5.693 10.148 4.173 1.00 0.00 C ATOM 552 O TYR A 38 -6.623 10.688 3.560 1.00 0.00 O ATOM 553 CB TYR A 38 -4.041 12.024 3.887 1.00 0.00 C ATOM 554 CG TYR A 38 -2.581 12.432 3.798 1.00 0.00 C ATOM 555 CD1 TYR A 38 -1.858 12.720 4.942 1.00 0.00 C ATOM 556 CD2 TYR A 38 -1.927 12.524 2.576 1.00 0.00 C ATOM 557 CE1 TYR A 38 -0.529 13.084 4.875 1.00 0.00 C ATOM 558 CE2 TYR A 38 -0.601 12.888 2.499 1.00 0.00 C ATOM 559 CZ TYR A 38 0.095 13.166 3.652 1.00 0.00 C ATOM 560 OH TYR A 38 1.417 13.526 3.585 1.00 0.00 O ATOM 0 H TYR A 38 -4.026 10.521 1.811 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.608 10.112 4.662 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.583 12.463 3.049 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.470 12.441 4.798 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.343 12.659 5.905 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.469 12.306 1.668 1.00 0.00 H new ATOM 0 HE1 TYR A 38 0.019 13.304 5.779 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.111 12.955 1.539 1.00 0.00 H new ATOM 0 HH TYR A 38 1.706 13.536 2.649 1.00 0.00 H new ATOM 570 N HIS A 39 -5.873 9.211 5.057 1.00 0.00 N ATOM 571 CA HIS A 39 -7.175 8.669 5.325 1.00 0.00 C ATOM 572 C HIS A 39 -7.466 8.739 6.806 1.00 0.00 C ATOM 573 O HIS A 39 -6.732 8.176 7.625 1.00 0.00 O ATOM 574 CB HIS A 39 -7.249 7.218 4.799 1.00 0.00 C ATOM 575 CG HIS A 39 -8.604 6.567 4.899 1.00 0.00 C ATOM 576 ND1 HIS A 39 -9.574 6.651 3.921 1.00 0.00 N ATOM 577 CD2 HIS A 39 -9.129 5.790 5.876 1.00 0.00 C ATOM 578 CE1 HIS A 39 -10.630 5.941 4.321 1.00 0.00 C ATOM 579 NE2 HIS A 39 -10.415 5.393 5.506 1.00 0.00 N ATOM 0 H HIS A 39 -5.123 8.800 5.613 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.935 9.256 4.809 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.937 7.211 3.755 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.531 6.612 5.351 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.631 5.520 6.796 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -11.541 5.828 3.752 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.055 4.804 6.038 1.00 0.00 H new ATOM 587 N GLY A 40 -8.494 9.467 7.148 1.00 0.00 N ATOM 588 CA GLY A 40 -8.886 9.599 8.522 1.00 0.00 C ATOM 589 C GLY A 40 -8.136 10.714 9.195 1.00 0.00 C ATOM 590 O GLY A 40 -8.692 11.778 9.466 1.00 0.00 O ATOM 0 H GLY A 40 -9.078 9.981 6.488 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.957 9.790 8.581 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.700 8.662 9.048 1.00 0.00 H new ATOM 594 N ARG A 41 -6.868 10.493 9.446 1.00 0.00 N ATOM 595 CA ARG A 41 -6.050 11.493 10.088 1.00 0.00 C ATOM 596 C ARG A 41 -4.769 11.703 9.307 1.00 0.00 C ATOM 597 O ARG A 41 -4.577 12.753 8.679 1.00 0.00 O ATOM 598 CB ARG A 41 -5.720 11.102 11.540 1.00 0.00 C ATOM 599 CG ARG A 41 -6.935 10.863 12.407 1.00 0.00 C ATOM 600 CD ARG A 41 -6.552 10.457 13.812 1.00 0.00 C ATOM 601 NE ARG A 41 -7.739 10.224 14.632 1.00 0.00 N ATOM 602 CZ ARG A 41 -7.748 9.710 15.863 1.00 0.00 C ATOM 603 NH1 ARG A 41 -6.621 9.339 16.445 1.00 0.00 N ATOM 604 NH2 ARG A 41 -8.892 9.572 16.506 1.00 0.00 N ATOM 0 H ARG A 41 -6.380 9.628 9.215 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.617 12.424 10.108 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.110 10.199 11.532 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.116 11.891 11.989 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.540 11.769 12.443 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.553 10.085 11.960 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.944 9.553 13.780 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.940 11.236 14.265 1.00 0.00 H new ATOM 0 HE ARG A 41 -8.640 10.477 14.227 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.734 9.445 15.953 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.638 8.947 17.387 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -9.764 9.858 16.062 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.904 9.179 17.447 1.00 0.00 H new ATOM 618 N GLU A 42 -3.933 10.692 9.302 1.00 0.00 N ATOM 619 CA GLU A 42 -2.615 10.766 8.697 1.00 0.00 C ATOM 620 C GLU A 42 -2.552 9.948 7.410 1.00 0.00 C ATOM 621 O GLU A 42 -3.582 9.461 6.918 1.00 0.00 O ATOM 622 CB GLU A 42 -1.577 10.276 9.711 1.00 0.00 C ATOM 623 CG GLU A 42 -1.817 8.860 10.187 1.00 0.00 C ATOM 624 CD GLU A 42 -0.938 8.478 11.329 1.00 0.00 C ATOM 625 OE1 GLU A 42 -1.370 8.637 12.489 1.00 0.00 O ATOM 626 OE2 GLU A 42 0.186 7.989 11.101 1.00 0.00 O ATOM 0 H GLU A 42 -4.145 9.786 9.720 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.400 11.800 8.428 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.586 10.336 9.262 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.578 10.945 10.572 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.860 8.754 10.486 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.651 8.170 9.360 1.00 0.00 H new ATOM 633 N VAL A 43 -1.362 9.822 6.862 1.00 0.00 N ATOM 634 CA VAL A 43 -1.161 9.077 5.644 1.00 0.00 C ATOM 635 C VAL A 43 -0.900 7.601 5.954 1.00 0.00 C ATOM 636 O VAL A 43 -0.245 7.271 6.952 1.00 0.00 O ATOM 637 CB VAL A 43 -0.004 9.678 4.785 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.365 9.482 5.416 1.00 0.00 C ATOM 639 CG2 VAL A 43 -0.037 9.153 3.371 1.00 0.00 C ATOM 0 H VAL A 43 -0.512 10.232 7.249 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.075 9.151 5.055 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.176 10.754 4.750 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.128 9.920 4.773 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.389 9.968 6.391 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.561 8.417 5.537 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.782 9.592 2.801 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.069 8.068 3.383 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.986 9.419 2.906 1.00 0.00 H new ATOM 649 N HIS A 44 -1.463 6.738 5.152 1.00 0.00 N ATOM 650 CA HIS A 44 -1.268 5.313 5.285 1.00 0.00 C ATOM 651 C HIS A 44 -0.869 4.771 3.932 1.00 0.00 C ATOM 652 O HIS A 44 -1.309 5.299 2.897 1.00 0.00 O ATOM 653 CB HIS A 44 -2.572 4.590 5.679 1.00 0.00 C ATOM 654 CG HIS A 44 -3.321 5.108 6.871 1.00 0.00 C ATOM 655 ND1 HIS A 44 -4.694 5.073 6.958 1.00 0.00 N ATOM 656 CD2 HIS A 44 -2.884 5.625 8.045 1.00 0.00 C ATOM 657 CE1 HIS A 44 -5.049 5.556 8.143 1.00 0.00 C ATOM 658 NE2 HIS A 44 -3.986 5.909 8.856 1.00 0.00 N ATOM 0 H HIS A 44 -2.076 7.003 4.381 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.515 5.146 6.055 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.244 4.619 4.821 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.333 3.542 5.862 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.850 5.791 8.311 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.070 5.650 8.483 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -3.976 6.304 9.796 1.00 0.00 H new ATOM 666 N CYS A 45 -0.052 3.767 3.924 1.00 0.00 N ATOM 667 CA CYS A 45 0.284 3.069 2.715 1.00 0.00 C ATOM 668 C CYS A 45 -0.640 1.867 2.625 1.00 0.00 C ATOM 669 O CYS A 45 -0.499 0.894 3.378 1.00 0.00 O ATOM 670 CB CYS A 45 1.765 2.655 2.729 1.00 0.00 C ATOM 671 SG CYS A 45 2.339 1.634 1.322 1.00 0.00 S ATOM 0 H CYS A 45 0.406 3.402 4.759 1.00 0.00 H new ATOM 0 HA CYS A 45 0.151 3.704 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.372 3.560 2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.957 2.106 3.651 1.00 0.00 H new ATOM 676 N HIS A 46 -1.650 1.984 1.793 1.00 0.00 N ATOM 677 CA HIS A 46 -2.637 0.951 1.637 1.00 0.00 C ATOM 678 C HIS A 46 -2.155 -0.052 0.624 1.00 0.00 C ATOM 679 O HIS A 46 -1.733 0.325 -0.465 1.00 0.00 O ATOM 680 CB HIS A 46 -3.974 1.543 1.174 1.00 0.00 C ATOM 681 CG HIS A 46 -4.585 2.565 2.096 1.00 0.00 C ATOM 682 ND1 HIS A 46 -5.297 3.657 1.652 1.00 0.00 N ATOM 683 CD2 HIS A 46 -4.635 2.619 3.452 1.00 0.00 C ATOM 684 CE1 HIS A 46 -5.752 4.324 2.719 1.00 0.00 C ATOM 685 NE2 HIS A 46 -5.380 3.735 3.840 1.00 0.00 N ATOM 0 H HIS A 46 -1.807 2.803 1.205 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.787 0.464 2.600 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.829 2.002 0.196 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.686 0.728 1.041 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.172 1.911 4.124 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.345 5.225 2.669 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -5.592 4.033 4.792 1.00 0.00 H new ATOM 693 N CYS A 47 -2.214 -1.301 0.974 1.00 0.00 N ATOM 694 CA CYS A 47 -1.756 -2.363 0.115 1.00 0.00 C ATOM 695 C CYS A 47 -2.934 -3.020 -0.577 1.00 0.00 C ATOM 696 O CYS A 47 -3.867 -3.486 0.082 1.00 0.00 O ATOM 697 CB CYS A 47 -0.984 -3.373 0.949 1.00 0.00 C ATOM 698 SG CYS A 47 0.391 -2.614 1.873 1.00 0.00 S ATOM 0 H CYS A 47 -2.583 -1.620 1.870 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.099 -1.960 -0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.665 -3.856 1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.592 -4.153 0.297 1.00 0.00 H new ATOM 703 N TYR A 48 -2.903 -3.049 -1.888 1.00 0.00 N ATOM 704 CA TYR A 48 -3.992 -3.577 -2.681 1.00 0.00 C ATOM 705 C TYR A 48 -3.576 -4.821 -3.419 1.00 0.00 C ATOM 706 O TYR A 48 -2.391 -4.994 -3.757 1.00 0.00 O ATOM 707 CB TYR A 48 -4.443 -2.554 -3.714 1.00 0.00 C ATOM 708 CG TYR A 48 -4.805 -1.220 -3.149 1.00 0.00 C ATOM 709 CD1 TYR A 48 -6.059 -0.985 -2.616 1.00 0.00 C ATOM 710 CD2 TYR A 48 -3.888 -0.191 -3.152 1.00 0.00 C ATOM 711 CE1 TYR A 48 -6.385 0.244 -2.102 1.00 0.00 C ATOM 712 CE2 TYR A 48 -4.205 1.033 -2.640 1.00 0.00 C ATOM 713 CZ TYR A 48 -5.453 1.253 -2.113 1.00 0.00 C ATOM 714 OH TYR A 48 -5.773 2.488 -1.605 1.00 0.00 O ATOM 0 H TYR A 48 -2.117 -2.705 -2.440 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.804 -3.810 -1.993 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.646 -2.420 -4.446 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.304 -2.953 -4.250 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -6.791 -1.779 -2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.904 -0.356 -3.566 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.369 0.417 -1.691 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.474 1.828 -2.649 1.00 0.00 H new ATOM 0 HH TYR A 48 -6.435 2.386 -0.890 1.00 0.00 H new ATOM 724 N GLY A 49 -4.533 -5.667 -3.676 1.00 0.00 N ATOM 725 CA GLY A 49 -4.300 -6.860 -4.427 1.00 0.00 C ATOM 726 C GLY A 49 -5.308 -7.912 -4.088 1.00 0.00 C ATOM 727 O GLY A 49 -6.429 -7.600 -3.683 1.00 0.00 O ATOM 0 H GLY A 49 -5.498 -5.545 -3.368 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.346 -6.638 -5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.297 -7.233 -4.222 1.00 0.00 H new ATOM 731 N ASP A 50 -4.904 -9.140 -4.213 1.00 0.00 N ATOM 732 CA ASP A 50 -5.730 -10.289 -3.913 1.00 0.00 C ATOM 733 C ASP A 50 -4.856 -11.272 -3.228 1.00 0.00 C ATOM 734 O ASP A 50 -3.644 -11.221 -3.393 1.00 0.00 O ATOM 735 CB ASP A 50 -6.246 -10.995 -5.184 1.00 0.00 C ATOM 736 CG ASP A 50 -7.241 -10.241 -6.015 1.00 0.00 C ATOM 737 OD1 ASP A 50 -8.460 -10.438 -5.836 1.00 0.00 O ATOM 738 OD2 ASP A 50 -6.848 -9.515 -6.923 1.00 0.00 O ATOM 0 H ASP A 50 -3.968 -9.386 -4.534 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.583 -9.952 -3.325 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.388 -11.234 -5.813 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.698 -11.942 -4.888 1.00 0.00 H new