USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 292 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -1.28 USER MOD Single : A 1 THR N :NH3+ -130:sc= 0.546 (180deg=0.0106) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.164 USER MOD Single : A 4 ASN : amide:sc= -0.249 X(o=-0.25,f=-0.051) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.287 K(o=-0.29,f=-3.2!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= -0.194 (180deg=-0.194) USER MOD Single : A 20 GLN : amide:sc=-0.00358 X(o=-0.0036,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0261 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.398 X(o=-0.4,f=-0.029) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= -1.27 USER MOD Single : A 39 HIS : no HD1:sc= -1.17 K(o=-1.2,f=0.066) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.412 -2.843 5.955 1.00 0.00 N ATOM 2 CA THR A 1 1.211 -1.963 5.926 1.00 0.00 C ATOM 3 C THR A 1 1.636 -0.526 5.614 1.00 0.00 C ATOM 4 O THR A 1 2.765 -0.139 5.844 1.00 0.00 O ATOM 5 CB THR A 1 0.516 -2.005 7.288 1.00 0.00 C ATOM 6 OG1 THR A 1 1.437 -2.455 8.273 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.675 -2.963 7.226 1.00 0.00 C ATOM 0 H1 THR A 1 2.244 -3.679 5.359 1.00 0.00 H new ATOM 0 H2 THR A 1 3.235 -2.320 5.593 1.00 0.00 H new ATOM 0 H3 THR A 1 2.597 -3.146 6.933 1.00 0.00 H new ATOM 0 HA THR A 1 0.524 -2.313 5.156 1.00 0.00 H new ATOM 0 HB THR A 1 0.163 -1.007 7.548 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.994 -2.481 9.147 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.169 -2.992 8.197 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.380 -2.618 6.470 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.325 -3.962 6.967 1.00 0.00 H new ATOM 17 N ILE A 2 0.743 0.268 5.088 1.00 0.00 N ATOM 18 CA ILE A 2 1.100 1.677 4.761 1.00 0.00 C ATOM 19 C ILE A 2 0.210 2.632 5.562 1.00 0.00 C ATOM 20 O ILE A 2 0.630 3.700 5.958 1.00 0.00 O ATOM 21 CB ILE A 2 0.896 1.919 3.266 1.00 0.00 C ATOM 22 CG1 ILE A 2 1.350 0.682 2.489 1.00 0.00 C ATOM 23 CG2 ILE A 2 1.722 3.129 2.824 1.00 0.00 C ATOM 24 CD1 ILE A 2 1.359 0.995 0.991 1.00 0.00 C ATOM 0 H ILE A 2 -0.217 0.002 4.871 1.00 0.00 H new ATOM 0 HA ILE A 2 2.144 1.856 5.019 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.159 2.111 3.069 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.346 0.380 2.814 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.681 -0.154 2.693 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.575 3.300 1.758 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.403 4.010 3.380 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.778 2.940 3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.682 0.114 0.437 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.355 1.276 0.672 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.046 1.819 0.796 1.00 0.00 H new ATOM 36 N ILE A 3 -1.017 2.256 5.807 1.00 0.00 N ATOM 37 CA ILE A 3 -1.921 3.141 6.583 1.00 0.00 C ATOM 38 C ILE A 3 -2.000 2.626 8.026 1.00 0.00 C ATOM 39 O ILE A 3 -1.792 1.459 8.292 1.00 0.00 O ATOM 40 CB ILE A 3 -3.327 3.189 5.918 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.434 2.868 6.930 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.411 2.184 4.767 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.769 3.410 6.414 1.00 0.00 C ATOM 0 H ILE A 3 -1.428 1.374 5.502 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.530 4.159 6.594 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.470 4.201 5.540 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.501 1.791 7.082 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.198 3.313 7.897 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.401 2.232 4.314 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.657 2.425 4.018 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.235 1.178 5.149 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.556 3.182 7.133 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.697 4.490 6.284 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.005 2.944 5.457 1.00 0.00 H new ATOM 55 N ASN A 4 -2.300 3.490 8.956 1.00 0.00 N ATOM 56 CA ASN A 4 -2.395 3.054 10.377 1.00 0.00 C ATOM 57 C ASN A 4 -3.867 2.976 10.787 1.00 0.00 C ATOM 58 O ASN A 4 -4.385 3.857 11.445 1.00 0.00 O ATOM 59 CB ASN A 4 -1.667 4.060 11.271 1.00 0.00 C ATOM 60 CG ASN A 4 -0.226 3.596 11.495 1.00 0.00 C ATOM 61 OD1 ASN A 4 0.707 4.327 11.231 1.00 0.00 O ATOM 62 ND2 ASN A 4 -0.006 2.401 11.972 1.00 0.00 N ATOM 0 H ASN A 4 -2.484 4.480 8.793 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.934 2.073 10.488 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.675 5.046 10.807 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.183 4.153 12.227 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.950 2.080 12.123 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.791 1.788 12.193 1.00 0.00 H new ATOM 69 N VAL A 5 -4.547 1.931 10.402 1.00 0.00 N ATOM 70 CA VAL A 5 -5.985 1.799 10.766 1.00 0.00 C ATOM 71 C VAL A 5 -6.396 0.326 10.706 1.00 0.00 C ATOM 72 O VAL A 5 -5.886 -0.438 9.910 1.00 0.00 O ATOM 73 CB VAL A 5 -6.834 2.605 9.782 1.00 0.00 C ATOM 74 CG1 VAL A 5 -8.308 2.514 10.182 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.388 4.068 9.806 1.00 0.00 C ATOM 0 H VAL A 5 -4.167 1.162 9.850 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.140 2.177 11.777 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.707 2.201 8.778 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.912 3.089 9.480 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.626 1.472 10.165 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.438 2.917 11.187 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.992 4.644 9.105 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.515 4.471 10.811 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.338 4.133 9.519 1.00 0.00 H new ATOM 85 N LYS A 6 -7.317 -0.079 11.539 1.00 0.00 N ATOM 86 CA LYS A 6 -7.763 -1.494 11.529 1.00 0.00 C ATOM 87 C LYS A 6 -8.858 -1.669 10.477 1.00 0.00 C ATOM 88 O LYS A 6 -9.452 -0.711 10.022 1.00 0.00 O ATOM 89 CB LYS A 6 -8.313 -1.851 12.905 1.00 0.00 C ATOM 90 CG LYS A 6 -9.372 -0.826 13.312 1.00 0.00 C ATOM 91 CD LYS A 6 -10.665 -1.550 13.689 1.00 0.00 C ATOM 92 CE LYS A 6 -11.431 -0.724 14.725 1.00 0.00 C ATOM 93 NZ LYS A 6 -12.896 -0.906 14.520 1.00 0.00 N ATOM 0 H LYS A 6 -7.779 0.515 12.227 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.924 -2.148 11.290 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.747 -2.851 12.887 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.506 -1.867 13.638 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.015 -0.234 14.155 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.557 -0.133 12.491 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.281 -1.702 12.802 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.437 -2.537 14.092 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.152 -1.035 15.732 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.168 0.330 14.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.417 -0.345 15.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.155 -0.589 13.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.140 -1.911 14.629 1.00 0.00 H new ATOM 107 N CYS A 7 -9.124 -2.881 10.075 1.00 0.00 N ATOM 108 CA CYS A 7 -10.171 -3.101 9.039 1.00 0.00 C ATOM 109 C CYS A 7 -10.732 -4.513 9.118 1.00 0.00 C ATOM 110 O CYS A 7 -10.076 -5.442 9.545 1.00 0.00 O ATOM 111 CB CYS A 7 -9.549 -2.935 7.660 1.00 0.00 C ATOM 112 SG CYS A 7 -7.953 -3.782 7.653 1.00 0.00 S ATOM 0 H CYS A 7 -8.664 -3.725 10.417 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.970 -2.379 9.209 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.204 -3.352 6.895 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.419 -1.878 7.426 1.00 0.00 H new ATOM 117 N THR A 8 -11.924 -4.678 8.636 1.00 0.00 N ATOM 118 CA THR A 8 -12.541 -6.022 8.591 1.00 0.00 C ATOM 119 C THR A 8 -12.714 -6.389 7.114 1.00 0.00 C ATOM 120 O THR A 8 -13.063 -7.501 6.769 1.00 0.00 O ATOM 121 CB THR A 8 -13.903 -5.995 9.290 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.867 -5.417 8.421 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.803 -5.162 10.569 1.00 0.00 C ATOM 0 H THR A 8 -12.506 -3.926 8.266 1.00 0.00 H new ATOM 0 HA THR A 8 -11.916 -6.755 9.101 1.00 0.00 H new ATOM 0 HB THR A 8 -14.204 -7.012 9.543 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.740 -5.400 8.866 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.772 -5.142 11.067 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.062 -5.605 11.235 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.503 -4.144 10.318 1.00 0.00 H new ATOM 131 N SER A 9 -12.459 -5.444 6.240 1.00 0.00 N ATOM 132 CA SER A 9 -12.588 -5.698 4.777 1.00 0.00 C ATOM 133 C SER A 9 -11.941 -4.531 4.024 1.00 0.00 C ATOM 134 O SER A 9 -12.143 -3.388 4.383 1.00 0.00 O ATOM 135 CB SER A 9 -14.067 -5.790 4.405 1.00 0.00 C ATOM 136 OG SER A 9 -14.736 -4.613 4.840 1.00 0.00 O ATOM 0 H SER A 9 -12.164 -4.499 6.485 1.00 0.00 H new ATOM 0 HA SER A 9 -12.095 -6.634 4.512 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.176 -5.906 3.327 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.516 -6.669 4.867 1.00 0.00 H new ATOM 0 HG SER A 9 -15.685 -4.669 4.601 1.00 0.00 H new ATOM 142 N PRO A 10 -11.188 -4.841 3.004 1.00 0.00 N ATOM 143 CA PRO A 10 -10.516 -3.808 2.201 1.00 0.00 C ATOM 144 C PRO A 10 -11.554 -2.867 1.588 1.00 0.00 C ATOM 145 O PRO A 10 -11.231 -1.796 1.117 1.00 0.00 O ATOM 146 CB PRO A 10 -9.759 -4.582 1.116 1.00 0.00 C ATOM 147 CG PRO A 10 -10.013 -6.092 1.353 1.00 0.00 C ATOM 148 CD PRO A 10 -10.943 -6.226 2.570 1.00 0.00 C ATOM 0 HA PRO A 10 -9.843 -3.187 2.792 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.103 -4.287 0.125 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.693 -4.361 1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.468 -6.546 0.473 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.073 -6.614 1.531 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.873 -6.729 2.305 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.478 -6.813 3.362 1.00 0.00 H new ATOM 156 N LYS A 11 -12.801 -3.254 1.602 1.00 0.00 N ATOM 157 CA LYS A 11 -13.854 -2.370 1.032 1.00 0.00 C ATOM 158 C LYS A 11 -13.957 -1.111 1.893 1.00 0.00 C ATOM 159 O LYS A 11 -13.997 -0.005 1.392 1.00 0.00 O ATOM 160 CB LYS A 11 -15.199 -3.101 1.030 1.00 0.00 C ATOM 161 CG LYS A 11 -16.026 -2.641 -0.171 1.00 0.00 C ATOM 162 CD LYS A 11 -17.436 -3.228 -0.075 1.00 0.00 C ATOM 163 CE LYS A 11 -18.308 -2.646 -1.188 1.00 0.00 C ATOM 164 NZ LYS A 11 -18.498 -3.668 -2.256 1.00 0.00 N ATOM 0 H LYS A 11 -13.134 -4.140 1.982 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.595 -2.101 0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.040 -4.178 0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.737 -2.897 1.956 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.075 -1.552 -0.197 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.550 -2.961 -1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.396 -4.314 -0.160 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.871 -3.001 0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -19.274 -2.341 -0.786 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.839 -1.754 -1.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.091 -3.273 -3.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.573 -3.938 -2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.963 -4.507 -1.855 1.00 0.00 H new ATOM 178 N GLN A 12 -13.983 -1.272 3.189 1.00 0.00 N ATOM 179 CA GLN A 12 -14.066 -0.089 4.085 1.00 0.00 C ATOM 180 C GLN A 12 -12.723 0.643 4.071 1.00 0.00 C ATOM 181 O GLN A 12 -12.567 1.688 4.671 1.00 0.00 O ATOM 182 CB GLN A 12 -14.372 -0.554 5.510 1.00 0.00 C ATOM 183 CG GLN A 12 -15.551 -1.528 5.487 1.00 0.00 C ATOM 184 CD GLN A 12 -16.378 -1.359 6.763 1.00 0.00 C ATOM 185 OE1 GLN A 12 -16.290 -0.348 7.430 1.00 0.00 O ATOM 186 NE2 GLN A 12 -17.187 -2.315 7.134 1.00 0.00 N ATOM 0 H GLN A 12 -13.950 -2.174 3.664 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.855 0.579 3.741 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.496 -1.037 5.942 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.607 0.303 6.141 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.173 -1.343 4.611 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.188 -2.553 5.409 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.262 -3.165 6.575 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.743 -2.212 7.983 1.00 0.00 H new ATOM 195 N CYS A 13 -11.749 0.094 3.400 1.00 0.00 N ATOM 196 CA CYS A 13 -10.415 0.740 3.354 1.00 0.00 C ATOM 197 C CYS A 13 -10.339 1.711 2.178 1.00 0.00 C ATOM 198 O CYS A 13 -9.578 2.646 2.192 1.00 0.00 O ATOM 199 CB CYS A 13 -9.353 -0.339 3.177 1.00 0.00 C ATOM 200 SG CYS A 13 -9.290 -1.367 4.664 1.00 0.00 S ATOM 0 H CYS A 13 -11.824 -0.780 2.879 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.249 1.290 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.584 -0.953 2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.380 0.118 2.996 1.00 0.00 H new ATOM 205 N LEU A 14 -11.106 1.488 1.154 1.00 0.00 N ATOM 206 CA LEU A 14 -11.064 2.380 -0.018 1.00 0.00 C ATOM 207 C LEU A 14 -11.358 3.846 0.349 1.00 0.00 C ATOM 208 O LEU A 14 -10.663 4.729 -0.106 1.00 0.00 O ATOM 209 CB LEU A 14 -12.085 1.875 -1.008 1.00 0.00 C ATOM 210 CG LEU A 14 -11.456 0.734 -1.789 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.985 -0.593 -1.261 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.806 0.887 -3.260 1.00 0.00 C ATOM 0 H LEU A 14 -11.767 0.714 1.083 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.060 2.366 -0.441 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.982 1.534 -0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.391 2.675 -1.682 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.373 0.755 -1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.535 -1.413 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.732 -0.692 -0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.068 -0.626 -1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.358 0.071 -3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.889 0.861 -3.381 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.423 1.839 -3.628 1.00 0.00 H new ATOM 224 N PRO A 15 -12.387 4.075 1.132 1.00 0.00 N ATOM 225 CA PRO A 15 -12.777 5.446 1.519 1.00 0.00 C ATOM 226 C PRO A 15 -11.632 6.188 2.230 1.00 0.00 C ATOM 227 O PRO A 15 -11.239 7.253 1.796 1.00 0.00 O ATOM 228 CB PRO A 15 -13.988 5.269 2.446 1.00 0.00 C ATOM 229 CG PRO A 15 -14.287 3.751 2.539 1.00 0.00 C ATOM 230 CD PRO A 15 -13.239 3.009 1.693 1.00 0.00 C ATOM 0 HA PRO A 15 -13.015 6.055 0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.778 5.679 3.434 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.852 5.806 2.055 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.246 3.417 3.576 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.292 3.537 2.175 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.657 2.316 2.301 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.710 2.422 0.904 1.00 0.00 H new ATOM 238 N PRO A 16 -11.131 5.620 3.299 1.00 0.00 N ATOM 239 CA PRO A 16 -10.034 6.242 4.069 1.00 0.00 C ATOM 240 C PRO A 16 -8.778 6.361 3.201 1.00 0.00 C ATOM 241 O PRO A 16 -8.180 7.413 3.088 1.00 0.00 O ATOM 242 CB PRO A 16 -9.785 5.283 5.240 1.00 0.00 C ATOM 243 CG PRO A 16 -10.732 4.069 5.066 1.00 0.00 C ATOM 244 CD PRO A 16 -11.602 4.327 3.825 1.00 0.00 C ATOM 0 HA PRO A 16 -10.283 7.248 4.406 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.745 4.958 5.253 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.975 5.783 6.190 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.158 3.150 4.946 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.356 3.941 5.950 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.485 3.533 3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.660 4.367 4.085 1.00 0.00 H new ATOM 252 N CYS A 17 -8.377 5.282 2.589 1.00 0.00 N ATOM 253 CA CYS A 17 -7.171 5.293 1.727 1.00 0.00 C ATOM 254 C CYS A 17 -7.447 6.144 0.481 1.00 0.00 C ATOM 255 O CYS A 17 -6.543 6.523 -0.238 1.00 0.00 O ATOM 256 CB CYS A 17 -6.883 3.849 1.310 1.00 0.00 C ATOM 257 SG CYS A 17 -5.304 3.272 1.998 1.00 0.00 S ATOM 0 H CYS A 17 -8.846 4.378 2.654 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.318 5.713 2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.690 3.201 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.856 3.780 0.223 1.00 0.00 H new ATOM 262 N LYS A 18 -8.693 6.443 0.220 1.00 0.00 N ATOM 263 CA LYS A 18 -9.041 7.263 -0.980 1.00 0.00 C ATOM 264 C LYS A 18 -8.944 8.749 -0.622 1.00 0.00 C ATOM 265 O LYS A 18 -8.990 9.609 -1.481 1.00 0.00 O ATOM 266 CB LYS A 18 -10.469 6.915 -1.432 1.00 0.00 C ATOM 267 CG LYS A 18 -11.075 8.058 -2.247 1.00 0.00 C ATOM 268 CD LYS A 18 -12.341 7.564 -2.954 1.00 0.00 C ATOM 269 CE LYS A 18 -13.243 6.828 -1.959 1.00 0.00 C ATOM 270 NZ LYS A 18 -13.869 7.813 -1.033 1.00 0.00 N ATOM 0 H LYS A 18 -9.489 6.153 0.789 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.348 7.049 -1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.454 6.004 -2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.092 6.714 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.314 8.898 -1.594 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.353 8.419 -2.980 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.877 8.407 -3.389 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.073 6.899 -3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.015 6.273 -2.493 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.661 6.100 -1.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.482 7.313 -0.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.126 8.323 -0.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.437 8.491 -1.580 1.00 0.00 H new ATOM 284 N ALA A 19 -8.809 9.059 0.638 1.00 0.00 N ATOM 285 CA ALA A 19 -8.705 10.488 1.047 1.00 0.00 C ATOM 286 C ALA A 19 -7.233 10.906 1.066 1.00 0.00 C ATOM 287 O ALA A 19 -6.874 11.925 1.620 1.00 0.00 O ATOM 288 CB ALA A 19 -9.303 10.666 2.445 1.00 0.00 C ATOM 0 H ALA A 19 -8.766 8.385 1.402 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.252 11.109 0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.226 11.712 2.743 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.351 10.368 2.433 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.758 10.045 3.156 1.00 0.00 H new ATOM 294 N GLN A 20 -6.376 10.125 0.463 1.00 0.00 N ATOM 295 CA GLN A 20 -4.928 10.480 0.445 1.00 0.00 C ATOM 296 C GLN A 20 -4.516 10.870 -0.976 1.00 0.00 C ATOM 297 O GLN A 20 -4.094 11.980 -1.227 1.00 0.00 O ATOM 298 CB GLN A 20 -4.102 9.278 0.905 1.00 0.00 C ATOM 299 CG GLN A 20 -2.783 9.766 1.508 1.00 0.00 C ATOM 300 CD GLN A 20 -2.936 9.901 3.024 1.00 0.00 C ATOM 301 OE1 GLN A 20 -2.960 10.995 3.549 1.00 0.00 O ATOM 302 NE2 GLN A 20 -3.042 8.824 3.754 1.00 0.00 N ATOM 0 H GLN A 20 -6.616 9.258 -0.017 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.751 11.320 1.117 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.660 8.701 1.642 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.906 8.614 0.063 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.982 9.065 1.273 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.505 10.726 1.073 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.022 7.905 3.313 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.145 8.902 4.766 1.00 0.00 H new ATOM 311 N PHE A 21 -4.635 9.965 -1.911 1.00 0.00 N ATOM 312 CA PHE A 21 -4.252 10.289 -3.311 1.00 0.00 C ATOM 313 C PHE A 21 -5.436 10.964 -3.998 1.00 0.00 C ATOM 314 O PHE A 21 -5.394 12.125 -4.356 1.00 0.00 O ATOM 315 CB PHE A 21 -3.927 8.998 -4.063 1.00 0.00 C ATOM 316 CG PHE A 21 -3.113 8.080 -3.184 1.00 0.00 C ATOM 317 CD1 PHE A 21 -2.340 8.601 -2.141 1.00 0.00 C ATOM 318 CD2 PHE A 21 -3.143 6.699 -3.410 1.00 0.00 C ATOM 319 CE1 PHE A 21 -1.595 7.740 -1.327 1.00 0.00 C ATOM 320 CE2 PHE A 21 -2.400 5.839 -2.597 1.00 0.00 C ATOM 321 CZ PHE A 21 -1.625 6.361 -1.556 1.00 0.00 C ATOM 0 H PHE A 21 -4.981 9.017 -1.763 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.382 10.946 -3.310 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.849 8.502 -4.366 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.374 9.227 -4.974 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.318 9.666 -1.964 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.742 6.297 -4.214 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.997 8.141 -0.522 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.424 4.774 -2.772 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.049 5.698 -0.928 1.00 0.00 H new ATOM 331 N GLY A 22 -6.497 10.230 -4.177 1.00 0.00 N ATOM 332 CA GLY A 22 -7.709 10.786 -4.833 1.00 0.00 C ATOM 333 C GLY A 22 -8.786 9.702 -4.856 1.00 0.00 C ATOM 334 O GLY A 22 -8.675 8.699 -4.181 1.00 0.00 O ATOM 0 H GLY A 22 -6.576 9.254 -3.892 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.065 11.663 -4.292 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.476 11.111 -5.847 1.00 0.00 H new ATOM 338 N GLN A 23 -9.822 9.885 -5.622 1.00 0.00 N ATOM 339 CA GLN A 23 -10.891 8.849 -5.671 1.00 0.00 C ATOM 340 C GLN A 23 -10.387 7.635 -6.456 1.00 0.00 C ATOM 341 O GLN A 23 -10.999 6.586 -6.452 1.00 0.00 O ATOM 342 CB GLN A 23 -12.129 9.425 -6.359 1.00 0.00 C ATOM 343 CG GLN A 23 -13.351 8.577 -6.005 1.00 0.00 C ATOM 344 CD GLN A 23 -13.927 7.952 -7.278 1.00 0.00 C ATOM 345 OE1 GLN A 23 -13.980 6.745 -7.404 1.00 0.00 O ATOM 346 NE2 GLN A 23 -14.362 8.728 -8.232 1.00 0.00 N ATOM 0 H GLN A 23 -9.976 10.701 -6.214 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.150 8.544 -4.657 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.286 10.457 -6.044 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.984 9.440 -7.439 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -13.072 7.796 -5.298 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -14.106 9.194 -5.517 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.317 9.741 -8.125 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -14.747 8.321 -9.085 1.00 0.00 H new ATOM 355 N SER A 24 -9.276 7.768 -7.126 1.00 0.00 N ATOM 356 CA SER A 24 -8.733 6.623 -7.905 1.00 0.00 C ATOM 357 C SER A 24 -7.822 5.783 -7.008 1.00 0.00 C ATOM 358 O SER A 24 -7.574 4.623 -7.268 1.00 0.00 O ATOM 359 CB SER A 24 -7.933 7.157 -9.092 1.00 0.00 C ATOM 360 OG SER A 24 -7.103 8.226 -8.656 1.00 0.00 O ATOM 0 H SER A 24 -8.720 8.622 -7.167 1.00 0.00 H new ATOM 0 HA SER A 24 -9.553 6.003 -8.267 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.325 6.362 -9.523 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.608 7.502 -9.875 1.00 0.00 H new ATOM 0 HG SER A 24 -6.587 8.570 -9.415 1.00 0.00 H new ATOM 366 N ALA A 25 -7.322 6.363 -5.951 1.00 0.00 N ATOM 367 CA ALA A 25 -6.427 5.605 -5.034 1.00 0.00 C ATOM 368 C ALA A 25 -7.015 4.219 -4.763 1.00 0.00 C ATOM 369 O ALA A 25 -8.166 4.083 -4.398 1.00 0.00 O ATOM 370 CB ALA A 25 -6.300 6.366 -3.712 1.00 0.00 C ATOM 0 H ALA A 25 -7.496 7.332 -5.683 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.446 5.496 -5.496 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.645 5.815 -3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.879 7.354 -3.900 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.285 6.472 -3.257 1.00 0.00 H new ATOM 376 N GLY A 26 -6.229 3.188 -4.923 1.00 0.00 N ATOM 377 CA GLY A 26 -6.741 1.813 -4.657 1.00 0.00 C ATOM 378 C GLY A 26 -6.103 1.298 -3.368 1.00 0.00 C ATOM 379 O GLY A 26 -4.901 1.302 -3.223 1.00 0.00 O ATOM 0 H GLY A 26 -5.256 3.239 -5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.827 1.825 -4.563 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.500 1.152 -5.489 1.00 0.00 H new ATOM 383 N ALA A 27 -6.891 0.869 -2.424 1.00 0.00 N ATOM 384 CA ALA A 27 -6.305 0.378 -1.146 1.00 0.00 C ATOM 385 C ALA A 27 -6.928 -0.967 -0.760 1.00 0.00 C ATOM 386 O ALA A 27 -8.041 -1.279 -1.134 1.00 0.00 O ATOM 387 CB ALA A 27 -6.576 1.406 -0.048 1.00 0.00 C ATOM 0 H ALA A 27 -7.909 0.837 -2.480 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.231 0.241 -1.269 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.150 1.055 0.892 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.120 2.358 -0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.652 1.539 0.068 1.00 0.00 H new ATOM 393 N LYS A 28 -6.212 -1.766 -0.013 1.00 0.00 N ATOM 394 CA LYS A 28 -6.751 -3.093 0.401 1.00 0.00 C ATOM 395 C LYS A 28 -6.474 -3.315 1.891 1.00 0.00 C ATOM 396 O LYS A 28 -5.947 -2.457 2.567 1.00 0.00 O ATOM 397 CB LYS A 28 -6.069 -4.193 -0.409 1.00 0.00 C ATOM 398 CG LYS A 28 -6.700 -4.263 -1.801 1.00 0.00 C ATOM 399 CD LYS A 28 -5.714 -4.898 -2.786 1.00 0.00 C ATOM 400 CE LYS A 28 -6.415 -5.124 -4.127 1.00 0.00 C ATOM 401 NZ LYS A 28 -5.805 -4.241 -5.162 1.00 0.00 N ATOM 0 H LYS A 28 -5.274 -1.555 0.329 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.826 -3.120 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.001 -3.991 -0.491 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.174 -5.152 0.099 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.619 -4.848 -1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.972 -3.263 -2.138 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.848 -4.250 -2.920 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.346 -5.845 -2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.324 -6.168 -4.425 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.480 -4.911 -4.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.281 -4.394 -6.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.914 -3.247 -4.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.794 -4.465 -5.258 1.00 0.00 H new ATOM 415 N CYS A 29 -6.830 -4.458 2.412 1.00 0.00 N ATOM 416 CA CYS A 29 -6.595 -4.727 3.849 1.00 0.00 C ATOM 417 C CYS A 29 -6.383 -6.216 4.093 1.00 0.00 C ATOM 418 O CYS A 29 -7.238 -7.034 3.816 1.00 0.00 O ATOM 419 CB CYS A 29 -7.803 -4.215 4.650 1.00 0.00 C ATOM 420 SG CYS A 29 -8.063 -5.160 6.180 1.00 0.00 S ATOM 0 H CYS A 29 -7.275 -5.217 1.897 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.693 -4.209 4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.655 -3.163 4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.699 -4.275 4.032 1.00 0.00 H new ATOM 425 N MET A 30 -5.270 -6.561 4.667 1.00 0.00 N ATOM 426 CA MET A 30 -5.027 -7.983 4.999 1.00 0.00 C ATOM 427 C MET A 30 -5.685 -8.213 6.352 1.00 0.00 C ATOM 428 O MET A 30 -5.123 -7.870 7.369 1.00 0.00 O ATOM 429 CB MET A 30 -3.523 -8.252 5.093 1.00 0.00 C ATOM 430 CG MET A 30 -2.804 -7.540 3.947 1.00 0.00 C ATOM 431 SD MET A 30 -1.376 -8.522 3.426 1.00 0.00 S ATOM 432 CE MET A 30 -2.128 -9.258 1.953 1.00 0.00 C ATOM 0 H MET A 30 -4.519 -5.919 4.920 1.00 0.00 H new ATOM 0 HA MET A 30 -5.432 -8.648 4.237 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.139 -7.901 6.051 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.331 -9.324 5.046 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.486 -7.398 3.109 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.480 -6.549 4.266 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.407 -9.915 1.466 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.006 -9.835 2.243 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.424 -8.468 1.262 1.00 0.00 H new ATOM 442 N ASN A 31 -6.891 -8.745 6.346 1.00 0.00 N ATOM 443 CA ASN A 31 -7.678 -8.968 7.610 1.00 0.00 C ATOM 444 C ASN A 31 -6.954 -8.392 8.830 1.00 0.00 C ATOM 445 O ASN A 31 -6.531 -9.113 9.713 1.00 0.00 O ATOM 446 CB ASN A 31 -7.888 -10.470 7.813 1.00 0.00 C ATOM 447 CG ASN A 31 -9.286 -10.858 7.324 1.00 0.00 C ATOM 448 OD1 ASN A 31 -9.916 -11.734 7.884 1.00 0.00 O ATOM 449 ND2 ASN A 31 -9.799 -10.239 6.297 1.00 0.00 N ATOM 0 H ASN A 31 -7.373 -9.041 5.497 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.636 -8.458 7.510 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.130 -11.032 7.266 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.775 -10.725 8.867 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.730 -10.490 5.963 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.270 -9.504 5.828 1.00 0.00 H new ATOM 456 N GLY A 32 -6.806 -7.089 8.883 1.00 0.00 N ATOM 457 CA GLY A 32 -6.110 -6.472 10.039 1.00 0.00 C ATOM 458 C GLY A 32 -5.854 -4.973 9.805 1.00 0.00 C ATOM 459 O GLY A 32 -6.042 -4.168 10.695 1.00 0.00 O ATOM 0 H GLY A 32 -7.138 -6.435 8.175 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.710 -6.604 10.940 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.162 -6.982 10.210 1.00 0.00 H new ATOM 463 N LYS A 33 -5.418 -4.578 8.630 1.00 0.00 N ATOM 464 CA LYS A 33 -5.153 -3.127 8.397 1.00 0.00 C ATOM 465 C LYS A 33 -5.318 -2.805 6.915 1.00 0.00 C ATOM 466 O LYS A 33 -5.231 -3.673 6.071 1.00 0.00 O ATOM 467 CB LYS A 33 -3.732 -2.786 8.844 1.00 0.00 C ATOM 468 CG LYS A 33 -3.649 -2.861 10.370 1.00 0.00 C ATOM 469 CD LYS A 33 -2.206 -2.619 10.816 1.00 0.00 C ATOM 470 CE LYS A 33 -2.145 -2.578 12.345 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.722 -2.550 12.786 1.00 0.00 N ATOM 0 H LYS A 33 -5.237 -5.191 7.835 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.863 -2.534 8.974 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.021 -3.480 8.395 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.461 -1.787 8.502 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.309 -2.117 10.817 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.989 -3.837 10.716 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.559 -3.410 10.437 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.838 -1.680 10.401 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.669 -1.698 12.717 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.649 -3.449 12.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.681 -2.522 13.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.235 -3.403 12.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.255 -1.705 12.398 1.00 0.00 H new ATOM 485 N CYS A 34 -5.564 -1.565 6.596 1.00 0.00 N ATOM 486 CA CYS A 34 -5.752 -1.186 5.169 1.00 0.00 C ATOM 487 C CYS A 34 -4.404 -0.858 4.532 1.00 0.00 C ATOM 488 O CYS A 34 -3.372 -0.896 5.175 1.00 0.00 O ATOM 489 CB CYS A 34 -6.650 0.040 5.087 1.00 0.00 C ATOM 490 SG CYS A 34 -8.197 -0.279 5.968 1.00 0.00 S ATOM 0 H CYS A 34 -5.643 -0.797 7.263 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.209 -2.021 4.638 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.144 0.903 5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.857 0.282 4.045 1.00 0.00 H new ATOM 495 N LYS A 35 -4.407 -0.544 3.267 1.00 0.00 N ATOM 496 CA LYS A 35 -3.134 -0.218 2.572 1.00 0.00 C ATOM 497 C LYS A 35 -3.416 0.757 1.438 1.00 0.00 C ATOM 498 O LYS A 35 -4.265 0.528 0.601 1.00 0.00 O ATOM 499 CB LYS A 35 -2.532 -1.494 1.992 1.00 0.00 C ATOM 500 CG LYS A 35 -1.109 -1.686 2.522 1.00 0.00 C ATOM 501 CD LYS A 35 -0.867 -3.170 2.809 1.00 0.00 C ATOM 502 CE LYS A 35 0.577 -3.529 2.453 1.00 0.00 C ATOM 503 NZ LYS A 35 0.698 -5.007 2.305 1.00 0.00 N ATOM 0 H LYS A 35 -5.242 -0.499 2.683 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.437 0.229 3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.148 -2.352 2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.520 -1.439 0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.386 -1.323 1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.966 -1.101 3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.058 -3.384 3.861 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.559 -3.781 2.229 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.868 -3.035 1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.254 -3.174 3.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.679 -5.252 2.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.436 -5.468 3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.063 -5.333 1.549 1.00 0.00 H new ATOM 517 N CYS A 36 -2.702 1.836 1.399 1.00 0.00 N ATOM 518 CA CYS A 36 -2.915 2.833 0.310 1.00 0.00 C ATOM 519 C CYS A 36 -1.950 2.544 -0.842 1.00 0.00 C ATOM 520 O CYS A 36 -0.747 2.573 -0.681 1.00 0.00 O ATOM 521 CB CYS A 36 -2.655 4.249 0.831 1.00 0.00 C ATOM 522 SG CYS A 36 -4.042 4.840 1.840 1.00 0.00 S ATOM 0 H CYS A 36 -1.976 2.078 2.073 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.946 2.759 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.740 4.259 1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.498 4.926 -0.009 1.00 0.00 H new ATOM 527 N TYR A 37 -2.472 2.270 -2.005 1.00 0.00 N ATOM 528 CA TYR A 37 -1.603 1.984 -3.170 1.00 0.00 C ATOM 529 C TYR A 37 -1.807 3.071 -4.233 1.00 0.00 C ATOM 530 O TYR A 37 -2.771 3.032 -4.976 1.00 0.00 O ATOM 531 CB TYR A 37 -1.989 0.629 -3.753 1.00 0.00 C ATOM 532 CG TYR A 37 -1.463 -0.475 -2.869 1.00 0.00 C ATOM 533 CD1 TYR A 37 -0.084 -0.624 -2.678 1.00 0.00 C ATOM 534 CD2 TYR A 37 -2.356 -1.352 -2.243 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.401 -1.651 -1.859 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.872 -2.378 -1.424 1.00 0.00 C ATOM 537 CZ TYR A 37 -0.492 -2.527 -1.232 1.00 0.00 C ATOM 538 OH TYR A 37 -0.013 -3.539 -0.425 1.00 0.00 O ATOM 0 H TYR A 37 -3.473 2.233 -2.195 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.558 1.970 -2.860 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.073 0.555 -3.838 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.583 0.527 -4.759 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.605 0.052 -3.162 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.419 -1.237 -2.392 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.465 -1.767 -1.711 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.561 -3.054 -0.940 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.765 -4.055 -0.067 1.00 0.00 H new ATOM 548 N PRO A 38 -0.897 4.013 -4.273 1.00 0.00 N ATOM 549 CA PRO A 38 -0.961 5.123 -5.239 1.00 0.00 C ATOM 550 C PRO A 38 -0.933 4.586 -6.672 1.00 0.00 C ATOM 551 O PRO A 38 -0.484 3.485 -6.926 1.00 0.00 O ATOM 552 CB PRO A 38 0.290 5.967 -4.953 1.00 0.00 C ATOM 553 CG PRO A 38 1.051 5.299 -3.778 1.00 0.00 C ATOM 554 CD PRO A 38 0.261 4.048 -3.363 1.00 0.00 C ATOM 0 HA PRO A 38 -1.878 5.704 -5.140 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.925 6.022 -5.838 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.011 6.989 -4.696 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.063 5.030 -4.081 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.143 5.989 -2.940 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.867 3.147 -3.460 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.056 4.108 -2.322 1.00 0.00 H new ATOM 562 N HIS A 39 -1.411 5.356 -7.610 1.00 0.00 N ATOM 563 CA HIS A 39 -1.417 4.894 -9.026 1.00 0.00 C ATOM 564 C HIS A 39 -0.383 5.688 -9.826 1.00 0.00 C ATOM 565 O HIS A 39 -0.554 5.800 -11.029 1.00 0.00 O ATOM 566 CB HIS A 39 -2.807 5.114 -9.626 1.00 0.00 C ATOM 567 CG HIS A 39 -3.116 6.587 -9.642 1.00 0.00 C ATOM 568 ND1 HIS A 39 -3.143 7.324 -10.815 1.00 0.00 N ATOM 569 CD2 HIS A 39 -3.415 7.472 -8.635 1.00 0.00 C ATOM 570 CE1 HIS A 39 -3.448 8.593 -10.490 1.00 0.00 C ATOM 571 NE2 HIS A 39 -3.624 8.739 -9.174 1.00 0.00 N ATOM 572 OXT HIS A 39 0.562 6.170 -9.223 1.00 0.00 O ATOM 0 H HIS A 39 -1.798 6.287 -7.456 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.168 3.834 -9.065 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.846 4.712 -10.638 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.556 4.580 -9.042 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -3.478 7.223 -7.586 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.539 9.396 -11.206 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -3.861 9.595 -8.672 1.00 0.00 H new TER 580 HIS A 39