USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 283 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 28 LYS NZ :NH3+ 158:sc= 0.734 (180deg=0) USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.606 USER MOD Set 2.1: A 6 LYS NZ :NH3+ 171:sc= 1 (180deg=0.38!) USER MOD Set 2.2: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 12 GLN : amide:sc= -0.066 K(o=0.94,f=-6.9!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.345 USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00297) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 2.4 (180deg=2.31) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 30 MET CE :methyl 173:sc= 0 (180deg=-0.0792) USER MOD Single : A 31 ASN : amide:sc= 0.714 K(o=0.71,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 144:sc= 0.767 (180deg=-2.82!) USER MOD Single : A 35 LYS NZ :NH3+ 155:sc= 0.861 (180deg=0.0876) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 2 3.138 2.346 -2.092 1.00 1.00 N ATOM 18 CA VAL A 2 3.188 3.574 -2.824 1.00 1.00 C ATOM 19 C VAL A 2 2.899 3.031 -4.190 1.00 1.00 C ATOM 20 O VAL A 2 3.357 1.947 -4.540 1.00 1.00 O ATOM 21 CB VAL A 2 4.553 4.264 -2.812 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.515 5.563 -3.645 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.971 4.573 -1.362 1.00 1.00 C ATOM 0 HA VAL A 2 2.523 4.344 -2.432 1.00 1.00 H new ATOM 0 HB VAL A 2 5.286 3.593 -3.259 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.496 6.038 -3.623 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.249 5.327 -4.675 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.773 6.243 -3.225 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.944 5.064 -1.361 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.232 5.230 -0.902 1.00 1.00 H new ATOM 0 HG23 VAL A 2 5.033 3.644 -0.795 1.00 1.00 H new ATOM 33 N ILE A 3 2.069 3.735 -4.937 1.00 1.00 N ATOM 34 CA ILE A 3 1.808 3.607 -6.318 1.00 1.00 C ATOM 35 C ILE A 3 2.143 4.974 -6.840 1.00 1.00 C ATOM 36 O ILE A 3 2.047 5.981 -6.138 1.00 1.00 O ATOM 37 CB ILE A 3 0.335 3.362 -6.629 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.555 3.272 -5.364 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.303 2.089 -7.487 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.040 3.048 -5.689 1.00 1.00 C ATOM 0 H ILE A 3 1.513 4.485 -4.525 1.00 1.00 H new ATOM 0 HA ILE A 3 2.363 2.770 -6.743 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.096 4.207 -7.166 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.200 2.457 -4.734 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.450 4.190 -4.786 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.728 1.852 -7.748 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.881 2.249 -8.397 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.734 1.261 -6.925 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.611 2.994 -4.762 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.409 3.876 -6.295 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.155 2.115 -6.241 1.00 1.00 H new ATOM 52 N ASP A 4 2.438 5.015 -8.130 1.00 1.00 N ATOM 53 CA ASP A 4 2.731 6.171 -8.931 1.00 1.00 C ATOM 54 C ASP A 4 1.471 6.775 -9.525 1.00 1.00 C ATOM 55 O ASP A 4 1.381 7.275 -10.640 1.00 1.00 O ATOM 56 CB ASP A 4 3.857 5.871 -9.953 1.00 1.00 C ATOM 57 CG ASP A 4 5.125 6.465 -9.402 1.00 1.00 C ATOM 58 OD1 ASP A 4 5.493 6.168 -8.232 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.693 7.384 -10.048 1.00 1.00 O ATOM 0 H ASP A 4 2.479 4.159 -8.682 1.00 1.00 H new ATOM 0 HA ASP A 4 3.132 6.954 -8.288 1.00 1.00 H new ATOM 0 HB2 ASP A 4 3.967 4.797 -10.100 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.620 6.303 -10.925 1.00 1.00 H new ATOM 64 N VAL A 5 0.453 6.809 -8.666 1.00 1.00 N ATOM 65 CA VAL A 5 -0.779 7.495 -8.882 1.00 1.00 C ATOM 66 C VAL A 5 -0.607 8.863 -8.270 1.00 1.00 C ATOM 67 O VAL A 5 -0.509 9.020 -7.048 1.00 1.00 O ATOM 68 CB VAL A 5 -1.969 6.764 -8.263 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.265 7.598 -8.370 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.151 5.425 -9.007 1.00 1.00 C ATOM 0 H VAL A 5 0.486 6.331 -7.766 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.999 7.553 -9.948 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.772 6.598 -7.204 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.091 7.047 -7.920 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.133 8.545 -7.847 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.488 7.791 -9.419 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -2.997 4.884 -8.582 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.338 5.618 -10.063 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.247 4.825 -8.903 1.00 1.00 H new ATOM 80 N LYS A 6 -0.543 9.920 -9.104 1.00 1.00 N ATOM 81 CA LYS A 6 -0.570 11.271 -8.586 1.00 1.00 C ATOM 82 C LYS A 6 -1.931 11.600 -8.029 1.00 1.00 C ATOM 83 O LYS A 6 -2.969 11.289 -8.616 1.00 1.00 O ATOM 84 CB LYS A 6 -0.172 12.372 -9.596 1.00 1.00 C ATOM 85 CG LYS A 6 -1.044 12.488 -10.867 1.00 1.00 C ATOM 86 CD LYS A 6 -1.638 13.897 -11.105 1.00 1.00 C ATOM 87 CE LYS A 6 -3.168 14.022 -10.988 1.00 1.00 C ATOM 88 NZ LYS A 6 -3.621 13.754 -9.615 1.00 1.00 N ATOM 0 H LYS A 6 -0.474 9.851 -10.119 1.00 1.00 H new ATOM 0 HA LYS A 6 0.192 11.275 -7.807 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.191 13.332 -9.080 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.859 12.196 -9.904 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -0.443 12.209 -11.732 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.860 11.769 -10.800 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.183 14.585 -10.392 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.343 14.229 -12.100 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.477 15.024 -11.287 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.646 13.323 -11.674 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.630 13.993 -9.529 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.483 12.747 -9.394 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.071 14.333 -8.949 1.00 1.00 H new ATOM 102 N CYS A 7 -1.978 12.268 -6.879 1.00 1.00 N ATOM 103 CA CYS A 7 -3.230 12.579 -6.217 1.00 1.00 C ATOM 104 C CYS A 7 -3.640 14.032 -6.367 1.00 1.00 C ATOM 105 O CYS A 7 -2.916 14.863 -6.906 1.00 1.00 O ATOM 106 CB CYS A 7 -3.242 12.139 -4.735 1.00 1.00 C ATOM 107 SG CYS A 7 -1.751 12.579 -3.804 1.00 1.00 S ATOM 0 H CYS A 7 -1.151 12.605 -6.387 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.984 11.988 -6.737 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.106 12.587 -4.244 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.375 11.058 -4.692 1.00 1.00 H new ATOM 112 N THR A 8 -4.883 14.325 -5.964 1.00 1.00 N ATOM 113 CA THR A 8 -5.412 15.653 -5.646 1.00 1.00 C ATOM 114 C THR A 8 -6.169 15.577 -4.333 1.00 1.00 C ATOM 115 O THR A 8 -6.731 16.544 -3.836 1.00 1.00 O ATOM 116 CB THR A 8 -6.400 16.212 -6.672 1.00 1.00 C ATOM 117 OG1 THR A 8 -7.390 15.249 -7.023 1.00 1.00 O ATOM 118 CG2 THR A 8 -5.659 16.574 -7.963 1.00 1.00 C ATOM 0 H THR A 8 -5.586 13.596 -5.845 1.00 1.00 H new ATOM 0 HA THR A 8 -4.542 16.310 -5.621 1.00 1.00 H new ATOM 0 HB THR A 8 -6.871 17.084 -6.218 1.00 1.00 H new ATOM 0 HG1 THR A 8 -8.006 15.637 -7.678 1.00 1.00 H new ATOM 0 HG21 THR A 8 -6.367 16.971 -8.690 1.00 1.00 H new ATOM 0 HG22 THR A 8 -4.899 17.326 -7.748 1.00 1.00 H new ATOM 0 HG23 THR A 8 -5.182 15.683 -8.371 1.00 1.00 H new ATOM 126 N SER A 9 -6.222 14.372 -3.752 1.00 1.00 N ATOM 127 CA SER A 9 -7.081 14.006 -2.650 1.00 1.00 C ATOM 128 C SER A 9 -6.687 12.579 -2.373 1.00 1.00 C ATOM 129 O SER A 9 -6.224 11.926 -3.314 1.00 1.00 O ATOM 130 CB SER A 9 -8.591 14.002 -3.048 1.00 1.00 C ATOM 131 OG SER A 9 -9.463 13.547 -2.008 1.00 1.00 O ATOM 0 H SER A 9 -5.634 13.598 -4.062 1.00 1.00 H new ATOM 0 HA SER A 9 -6.971 14.701 -1.818 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.883 15.011 -3.338 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.724 13.367 -3.924 1.00 1.00 H new ATOM 0 HG SER A 9 -10.390 13.572 -2.324 1.00 1.00 H new ATOM 137 N PRO A 10 -6.850 11.987 -1.200 1.00 1.00 N ATOM 138 CA PRO A 10 -6.788 10.535 -1.056 1.00 1.00 C ATOM 139 C PRO A 10 -7.901 9.846 -1.823 1.00 1.00 C ATOM 140 O PRO A 10 -7.738 8.706 -2.247 1.00 1.00 O ATOM 141 CB PRO A 10 -6.960 10.330 0.447 1.00 1.00 C ATOM 142 CG PRO A 10 -7.708 11.571 0.943 1.00 1.00 C ATOM 143 CD PRO A 10 -7.133 12.672 0.059 1.00 1.00 C ATOM 0 HA PRO A 10 -5.864 10.113 -1.451 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.524 9.421 0.658 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -5.995 10.229 0.943 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -8.786 11.472 0.820 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -7.524 11.761 2.000 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -7.843 13.488 -0.079 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.231 13.104 0.492 1.00 1.00 H new ATOM 151 N LYS A 11 -9.045 10.524 -2.034 1.00 1.00 N ATOM 152 CA LYS A 11 -10.255 9.909 -2.562 1.00 1.00 C ATOM 153 C LYS A 11 -10.072 9.353 -3.960 1.00 1.00 C ATOM 154 O LYS A 11 -10.468 8.236 -4.282 1.00 1.00 O ATOM 155 CB LYS A 11 -11.451 10.901 -2.468 1.00 1.00 C ATOM 156 CG LYS A 11 -12.865 10.287 -2.576 1.00 1.00 C ATOM 157 CD LYS A 11 -13.395 10.135 -4.017 1.00 1.00 C ATOM 158 CE LYS A 11 -14.779 9.476 -4.139 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.828 10.310 -3.506 1.00 1.00 N ATOM 0 H LYS A 11 -9.146 11.520 -1.838 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.484 9.045 -1.939 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.381 11.431 -1.518 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.341 11.645 -3.257 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.857 9.306 -2.101 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -13.560 10.909 -2.012 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -13.438 11.122 -4.477 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -12.678 9.547 -4.591 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -15.019 9.321 -5.191 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -14.759 8.493 -3.669 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -16.753 9.849 -3.619 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.618 10.423 -2.494 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -15.850 11.245 -3.961 1.00 1.00 H new ATOM 173 N GLN A 12 -9.385 10.117 -4.816 1.00 1.00 N ATOM 174 CA GLN A 12 -9.065 9.717 -6.176 1.00 1.00 C ATOM 175 C GLN A 12 -8.024 8.608 -6.282 1.00 1.00 C ATOM 176 O GLN A 12 -7.772 8.093 -7.365 1.00 1.00 O ATOM 177 CB GLN A 12 -8.684 10.929 -7.066 1.00 1.00 C ATOM 178 CG GLN A 12 -7.295 11.563 -6.791 1.00 1.00 C ATOM 179 CD GLN A 12 -6.327 11.463 -7.977 1.00 1.00 C ATOM 180 OE1 GLN A 12 -5.784 12.471 -8.443 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.053 10.230 -8.449 1.00 1.00 N ATOM 0 H GLN A 12 -9.034 11.043 -4.573 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.991 9.287 -6.558 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -8.718 10.614 -8.109 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -9.445 11.700 -6.941 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -7.430 12.613 -6.530 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -6.847 11.075 -5.925 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.516 9.415 -8.046 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.383 10.112 -9.209 1.00 1.00 H new ATOM 190 N CYS A 13 -7.392 8.199 -5.162 1.00 1.00 N ATOM 191 CA CYS A 13 -6.537 7.021 -5.150 1.00 1.00 C ATOM 192 C CYS A 13 -7.263 5.811 -4.579 1.00 1.00 C ATOM 193 O CYS A 13 -6.785 4.677 -4.620 1.00 1.00 O ATOM 194 CB CYS A 13 -5.251 7.303 -4.356 1.00 1.00 C ATOM 195 SG CYS A 13 -4.024 5.955 -4.474 1.00 1.00 S ATOM 0 H CYS A 13 -7.465 8.674 -4.262 1.00 1.00 H new ATOM 0 HA CYS A 13 -6.271 6.790 -6.181 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.802 8.227 -4.720 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.506 7.463 -3.308 1.00 1.00 H new ATOM 200 N LEU A 14 -8.490 5.998 -4.065 1.00 1.00 N ATOM 201 CA LEU A 14 -9.262 4.889 -3.538 1.00 1.00 C ATOM 202 C LEU A 14 -9.622 3.818 -4.579 1.00 1.00 C ATOM 203 O LEU A 14 -9.510 2.641 -4.237 1.00 1.00 O ATOM 204 CB LEU A 14 -10.492 5.379 -2.725 1.00 1.00 C ATOM 205 CG LEU A 14 -11.196 4.296 -1.881 1.00 1.00 C ATOM 206 CD1 LEU A 14 -10.274 3.721 -0.794 1.00 1.00 C ATOM 207 CD2 LEU A 14 -12.466 4.869 -1.236 1.00 1.00 C ATOM 0 H LEU A 14 -8.955 6.904 -4.009 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.599 4.375 -2.843 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.172 6.183 -2.062 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.218 5.806 -3.417 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.462 3.482 -2.555 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -10.812 2.963 -0.225 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -9.398 3.271 -1.261 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -9.958 4.521 -0.124 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -12.954 4.095 -0.643 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -12.200 5.707 -0.591 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -13.147 5.212 -2.015 1.00 1.00 H new ATOM 219 N PRO A 15 -9.987 4.098 -5.839 1.00 1.00 N ATOM 220 CA PRO A 15 -10.106 3.066 -6.869 1.00 1.00 C ATOM 221 C PRO A 15 -8.826 2.275 -7.173 1.00 1.00 C ATOM 222 O PRO A 15 -8.988 1.057 -7.190 1.00 1.00 O ATOM 223 CB PRO A 15 -10.693 3.799 -8.090 1.00 1.00 C ATOM 224 CG PRO A 15 -11.425 5.003 -7.483 1.00 1.00 C ATOM 225 CD PRO A 15 -10.536 5.379 -6.298 1.00 1.00 C ATOM 0 HA PRO A 15 -10.752 2.260 -6.522 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -9.911 4.114 -8.781 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.374 3.159 -8.651 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -11.516 5.822 -8.196 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -12.435 4.744 -7.165 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.745 6.067 -6.596 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.108 5.872 -5.512 1.00 1.00 H new ATOM 233 N PRO A 16 -7.592 2.753 -7.389 1.00 1.00 N ATOM 234 CA PRO A 16 -6.437 1.869 -7.553 1.00 1.00 C ATOM 235 C PRO A 16 -6.092 1.129 -6.286 1.00 1.00 C ATOM 236 O PRO A 16 -5.703 -0.027 -6.319 1.00 1.00 O ATOM 237 CB PRO A 16 -5.284 2.789 -7.989 1.00 1.00 C ATOM 238 CG PRO A 16 -5.766 4.218 -7.724 1.00 1.00 C ATOM 239 CD PRO A 16 -7.286 4.116 -7.815 1.00 1.00 C ATOM 0 HA PRO A 16 -6.645 1.090 -8.286 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.376 2.572 -7.426 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.047 2.646 -9.043 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.447 4.572 -6.743 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.368 4.917 -8.460 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.771 4.850 -7.172 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.635 4.301 -8.831 1.00 1.00 H new ATOM 247 N CYS A 17 -6.257 1.765 -5.124 1.00 1.00 N ATOM 248 CA CYS A 17 -6.101 1.105 -3.849 1.00 1.00 C ATOM 249 C CYS A 17 -7.048 -0.058 -3.681 1.00 1.00 C ATOM 250 O CYS A 17 -6.706 -1.093 -3.119 1.00 1.00 O ATOM 251 CB CYS A 17 -6.205 2.062 -2.646 1.00 1.00 C ATOM 252 SG CYS A 17 -4.671 3.010 -2.471 1.00 1.00 S ATOM 0 H CYS A 17 -6.503 2.752 -5.053 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.083 0.715 -3.861 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -7.047 2.740 -2.783 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.397 1.495 -1.735 1.00 1.00 H new ATOM 257 N LYS A 18 -8.258 0.053 -4.236 1.00 1.00 N ATOM 258 CA LYS A 18 -9.191 -1.046 -4.325 1.00 1.00 C ATOM 259 C LYS A 18 -8.850 -2.161 -5.291 1.00 1.00 C ATOM 260 O LYS A 18 -9.300 -3.293 -5.154 1.00 1.00 O ATOM 261 CB LYS A 18 -10.631 -0.527 -4.591 1.00 1.00 C ATOM 262 CG LYS A 18 -11.714 -1.276 -3.800 1.00 1.00 C ATOM 263 CD LYS A 18 -12.089 -0.612 -2.457 1.00 1.00 C ATOM 264 CE LYS A 18 -10.896 -0.208 -1.578 1.00 1.00 C ATOM 265 NZ LYS A 18 -11.319 -0.043 -0.176 1.00 1.00 N ATOM 0 H LYS A 18 -8.610 0.922 -4.637 1.00 1.00 H new ATOM 0 HA LYS A 18 -9.118 -1.516 -3.344 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.678 0.533 -4.340 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.847 -0.612 -5.656 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -12.610 -1.355 -4.416 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.370 -2.292 -3.607 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.687 0.276 -2.662 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.721 -1.298 -1.893 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -10.117 -0.967 -1.642 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.465 0.723 -1.946 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.482 0.096 0.425 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.944 0.785 -0.097 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.831 -0.894 0.135 1.00 1.00 H new ATOM 279 N ALA A 19 -8.062 -1.824 -6.309 1.00 1.00 N ATOM 280 CA ALA A 19 -7.699 -2.673 -7.416 1.00 1.00 C ATOM 281 C ALA A 19 -6.735 -3.766 -7.036 1.00 1.00 C ATOM 282 O ALA A 19 -6.979 -4.966 -7.097 1.00 1.00 O ATOM 283 CB ALA A 19 -7.034 -1.797 -8.493 1.00 1.00 C ATOM 0 H ALA A 19 -7.642 -0.897 -6.377 1.00 1.00 H new ATOM 0 HA ALA A 19 -8.610 -3.153 -7.772 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -6.750 -2.418 -9.343 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.735 -1.030 -8.822 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.145 -1.322 -8.078 1.00 1.00 H new ATOM 289 N GLN A 20 -5.543 -3.272 -6.697 1.00 1.00 N ATOM 290 CA GLN A 20 -4.330 -3.994 -6.545 1.00 1.00 C ATOM 291 C GLN A 20 -4.137 -4.375 -5.108 1.00 1.00 C ATOM 292 O GLN A 20 -3.616 -5.430 -4.764 1.00 1.00 O ATOM 293 CB GLN A 20 -3.117 -3.129 -6.981 1.00 1.00 C ATOM 294 CG GLN A 20 -3.164 -2.656 -8.448 1.00 1.00 C ATOM 295 CD GLN A 20 -1.962 -1.765 -8.758 1.00 1.00 C ATOM 296 OE1 GLN A 20 -1.888 -0.604 -8.357 1.00 1.00 O ATOM 297 NE2 GLN A 20 -0.972 -2.313 -9.497 1.00 1.00 N ATOM 0 H GLN A 20 -5.417 -2.277 -6.513 1.00 1.00 H new ATOM 0 HA GLN A 20 -4.391 -4.884 -7.171 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.058 -2.255 -6.332 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -2.203 -3.703 -6.826 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -3.168 -3.518 -9.115 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -4.088 -2.108 -8.631 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -1.051 -3.277 -9.821 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -0.146 -1.763 -9.731 1.00 1.00 H new ATOM 306 N PHE A 21 -4.506 -3.433 -4.228 1.00 1.00 N ATOM 307 CA PHE A 21 -4.066 -3.444 -2.868 1.00 1.00 C ATOM 308 C PHE A 21 -5.078 -4.014 -1.889 1.00 1.00 C ATOM 309 O PHE A 21 -4.687 -4.564 -0.861 1.00 1.00 O ATOM 310 CB PHE A 21 -3.626 -2.004 -2.543 1.00 1.00 C ATOM 311 CG PHE A 21 -2.319 -1.698 -3.235 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.166 -2.460 -2.971 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.260 -0.713 -4.234 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.000 -2.268 -3.715 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.086 -0.510 -4.970 1.00 1.00 C ATOM 316 CZ PHE A 21 0.037 -1.287 -4.713 1.00 1.00 C ATOM 0 H PHE A 21 -5.118 -2.651 -4.461 1.00 1.00 H new ATOM 0 HA PHE A 21 -3.230 -4.133 -2.751 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.392 -1.299 -2.865 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.514 -1.883 -1.466 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -1.183 -3.201 -2.185 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.129 -0.105 -4.437 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.872 -2.875 -3.521 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.053 0.250 -5.737 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.940 -1.134 -5.285 1.00 1.00 H new ATOM 326 N GLY A 22 -6.397 -3.947 -2.157 1.00 1.00 N ATOM 327 CA GLY A 22 -7.334 -4.781 -1.427 1.00 1.00 C ATOM 328 C GLY A 22 -8.723 -4.238 -1.296 1.00 1.00 C ATOM 329 O GLY A 22 -9.018 -3.083 -1.574 1.00 1.00 O ATOM 0 H GLY A 22 -6.817 -3.336 -2.858 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.388 -5.751 -1.920 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.936 -4.953 -0.427 1.00 1.00 H new ATOM 333 N ILE A 23 -9.652 -5.065 -0.786 1.00 1.00 N ATOM 334 CA ILE A 23 -11.058 -4.740 -0.681 1.00 1.00 C ATOM 335 C ILE A 23 -11.309 -3.677 0.346 1.00 1.00 C ATOM 336 O ILE A 23 -12.009 -2.684 0.143 1.00 1.00 O ATOM 337 CB ILE A 23 -11.868 -5.977 -0.374 1.00 1.00 C ATOM 338 CG1 ILE A 23 -11.673 -7.073 -1.449 1.00 1.00 C ATOM 339 CG2 ILE A 23 -13.363 -5.626 -0.204 1.00 1.00 C ATOM 340 CD1 ILE A 23 -10.613 -8.130 -1.101 1.00 1.00 C ATOM 0 H ILE A 23 -9.427 -5.995 -0.432 1.00 1.00 H new ATOM 0 HA ILE A 23 -11.375 -4.344 -1.646 1.00 1.00 H new ATOM 0 HB ILE A 23 -11.502 -6.382 0.570 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -12.626 -7.575 -1.615 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -11.396 -6.596 -2.389 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -13.927 -6.532 0.016 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -13.479 -4.918 0.616 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -13.739 -5.180 -1.125 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -10.545 -8.857 -1.910 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -9.646 -7.645 -0.966 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -10.895 -8.639 -0.179 1.00 1.00 H new ATOM 352 N ARG A 24 -10.690 -3.843 1.515 1.00 1.00 N ATOM 353 CA ARG A 24 -10.870 -2.912 2.598 1.00 1.00 C ATOM 354 C ARG A 24 -9.939 -1.705 2.461 1.00 1.00 C ATOM 355 O ARG A 24 -10.192 -0.652 3.035 1.00 1.00 O ATOM 356 CB ARG A 24 -10.679 -3.664 3.927 1.00 1.00 C ATOM 357 CG ARG A 24 -11.481 -3.028 5.077 1.00 1.00 C ATOM 358 CD ARG A 24 -11.021 -3.436 6.480 1.00 1.00 C ATOM 359 NE ARG A 24 -9.650 -2.872 6.616 1.00 1.00 N ATOM 360 CZ ARG A 24 -9.139 -2.253 7.679 1.00 1.00 C ATOM 361 NH1 ARG A 24 -9.668 -2.345 8.891 1.00 1.00 N ATOM 362 NH2 ARG A 24 -8.021 -1.564 7.534 1.00 1.00 N ATOM 0 H ARG A 24 -10.061 -4.619 1.724 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.880 -2.503 2.572 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.987 -4.702 3.802 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.621 -3.675 4.187 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -11.418 -1.943 4.990 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.531 -3.296 4.961 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -11.688 -3.039 7.245 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.015 -4.520 6.593 1.00 1.00 H new ATOM 0 HE ARG A 24 -9.036 -2.970 5.808 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -10.504 -2.910 9.041 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -9.239 -1.851 9.674 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -7.567 -1.514 6.622 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -7.612 -1.082 8.334 1.00 1.00 H new ATOM 376 N ALA A 25 -8.902 -1.829 1.598 1.00 1.00 N ATOM 377 CA ALA A 25 -7.745 -0.953 1.481 1.00 1.00 C ATOM 378 C ALA A 25 -7.997 0.534 1.289 1.00 1.00 C ATOM 379 O ALA A 25 -9.075 0.972 0.878 1.00 1.00 O ATOM 380 CB ALA A 25 -6.862 -1.468 0.331 1.00 1.00 C ATOM 0 H ALA A 25 -8.863 -2.598 0.929 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.268 -1.004 2.460 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.988 -0.824 0.227 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.539 -2.486 0.548 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.432 -1.459 -0.598 1.00 1.00 H new ATOM 386 N GLY A 26 -6.982 1.371 1.588 1.00 1.00 N ATOM 387 CA GLY A 26 -7.174 2.808 1.715 1.00 1.00 C ATOM 388 C GLY A 26 -6.033 3.574 1.138 1.00 1.00 C ATOM 389 O GLY A 26 -5.051 3.006 0.683 1.00 1.00 O ATOM 0 H GLY A 26 -6.022 1.063 1.744 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.097 3.097 1.212 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -7.290 3.067 2.767 1.00 1.00 H new ATOM 393 N ALA A 27 -6.110 4.909 1.143 1.00 1.00 N ATOM 394 CA ALA A 27 -5.173 5.733 0.442 1.00 1.00 C ATOM 395 C ALA A 27 -4.937 7.000 1.223 1.00 1.00 C ATOM 396 O ALA A 27 -5.834 7.548 1.858 1.00 1.00 O ATOM 397 CB ALA A 27 -5.754 6.123 -0.916 1.00 1.00 C ATOM 0 H ALA A 27 -6.832 5.431 1.640 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.241 5.181 0.316 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -5.041 6.751 -1.450 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -5.953 5.223 -1.498 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -6.683 6.674 -0.770 1.00 1.00 H new ATOM 403 N LYS A 28 -3.700 7.501 1.181 1.00 1.00 N ATOM 404 CA LYS A 28 -3.352 8.855 1.562 1.00 1.00 C ATOM 405 C LYS A 28 -2.763 9.543 0.363 1.00 1.00 C ATOM 406 O LYS A 28 -2.193 8.923 -0.522 1.00 1.00 O ATOM 407 CB LYS A 28 -2.340 8.903 2.747 1.00 1.00 C ATOM 408 CG LYS A 28 -2.904 9.363 4.105 1.00 1.00 C ATOM 409 CD LYS A 28 -4.341 8.880 4.346 1.00 1.00 C ATOM 410 CE LYS A 28 -4.784 8.817 5.810 1.00 1.00 C ATOM 411 NZ LYS A 28 -4.237 7.605 6.462 1.00 1.00 N ATOM 0 H LYS A 28 -2.897 6.954 0.871 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.257 9.359 1.902 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -1.912 7.908 2.873 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -1.522 9.569 2.472 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -2.262 8.993 4.904 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -2.878 10.452 4.154 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -5.021 9.540 3.808 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -4.449 7.887 3.910 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -4.443 9.707 6.338 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -5.872 8.809 5.867 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -4.214 7.745 7.492 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -4.840 6.788 6.237 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -3.272 7.430 6.115 1.00 1.00 H new ATOM 425 N CYS A 29 -2.893 10.871 0.337 1.00 1.00 N ATOM 426 CA CYS A 29 -2.181 11.729 -0.586 1.00 1.00 C ATOM 427 C CYS A 29 -1.013 12.397 0.110 1.00 1.00 C ATOM 428 O CYS A 29 -1.210 13.075 1.112 1.00 1.00 O ATOM 429 CB CYS A 29 -3.136 12.820 -1.144 1.00 1.00 C ATOM 430 SG CYS A 29 -2.423 13.897 -2.430 1.00 1.00 S ATOM 0 H CYS A 29 -3.509 11.380 0.971 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.808 11.117 -1.407 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -4.020 12.331 -1.553 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.471 13.444 -0.316 1.00 1.00 H new ATOM 435 N MET A 30 0.226 12.223 -0.369 1.00 1.00 N ATOM 436 CA MET A 30 1.349 12.987 0.131 1.00 1.00 C ATOM 437 C MET A 30 2.460 13.095 -0.888 1.00 1.00 C ATOM 438 O MET A 30 2.748 12.155 -1.636 1.00 1.00 O ATOM 439 CB MET A 30 1.910 12.352 1.420 1.00 1.00 C ATOM 440 CG MET A 30 2.980 13.175 2.171 1.00 1.00 C ATOM 441 SD MET A 30 2.557 14.924 2.458 1.00 1.00 S ATOM 442 CE MET A 30 1.155 14.656 3.581 1.00 1.00 C ATOM 0 H MET A 30 0.464 11.556 -1.103 1.00 1.00 H new ATOM 0 HA MET A 30 0.976 13.989 0.343 1.00 1.00 H new ATOM 0 HB2 MET A 30 1.079 12.166 2.101 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.338 11.382 1.167 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.169 12.701 3.134 1.00 1.00 H new ATOM 0 HG3 MET A 30 3.911 13.131 1.606 1.00 1.00 H new ATOM 0 HE1 MET A 30 0.820 15.613 3.980 1.00 1.00 H new ATOM 0 HE2 MET A 30 0.337 14.184 3.036 1.00 1.00 H new ATOM 0 HE3 MET A 30 1.465 14.009 4.402 1.00 1.00 H new ATOM 452 N ASN A 31 3.095 14.282 -0.968 1.00 1.00 N ATOM 453 CA ASN A 31 4.146 14.633 -1.916 1.00 1.00 C ATOM 454 C ASN A 31 3.607 14.555 -3.342 1.00 1.00 C ATOM 455 O ASN A 31 4.275 14.146 -4.289 1.00 1.00 O ATOM 456 CB ASN A 31 5.420 13.773 -1.679 1.00 1.00 C ATOM 457 CG ASN A 31 6.716 14.466 -2.092 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.579 14.698 -1.250 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.884 14.790 -3.389 1.00 1.00 N ATOM 0 H ASN A 31 2.870 15.052 -0.338 1.00 1.00 H new ATOM 0 HA ASN A 31 4.457 15.665 -1.755 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.479 13.512 -0.622 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.325 12.839 -2.234 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.746 15.241 -3.694 1.00 1.00 H new ATOM 0 HD22 ASN A 31 6.149 14.584 -4.065 1.00 1.00 H new ATOM 466 N GLY A 32 2.311 14.890 -3.482 1.00 1.00 N ATOM 467 CA GLY A 32 1.568 14.787 -4.734 1.00 1.00 C ATOM 468 C GLY A 32 1.247 13.384 -5.198 1.00 1.00 C ATOM 469 O GLY A 32 0.640 13.206 -6.248 1.00 1.00 O ATOM 0 H GLY A 32 1.748 15.245 -2.709 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.633 15.336 -4.625 1.00 1.00 H new ATOM 0 HA3 GLY A 32 2.141 15.285 -5.516 1.00 1.00 H new ATOM 473 N LYS A 33 1.623 12.326 -4.447 1.00 1.00 N ATOM 474 CA LYS A 33 1.565 10.974 -4.923 1.00 1.00 C ATOM 475 C LYS A 33 0.905 10.133 -3.851 1.00 1.00 C ATOM 476 O LYS A 33 0.960 10.414 -2.653 1.00 1.00 O ATOM 477 CB LYS A 33 3.013 10.503 -5.243 1.00 1.00 C ATOM 478 CG LYS A 33 3.148 9.076 -5.788 1.00 1.00 C ATOM 479 CD LYS A 33 4.592 8.658 -6.139 1.00 1.00 C ATOM 480 CE LYS A 33 5.181 9.346 -7.383 1.00 1.00 C ATOM 481 NZ LYS A 33 6.370 8.616 -7.856 1.00 1.00 N ATOM 0 H LYS A 33 1.973 12.412 -3.493 1.00 1.00 H new ATOM 0 HA LYS A 33 0.979 10.882 -5.837 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.446 11.191 -5.969 1.00 1.00 H new ATOM 0 HB3 LYS A 33 3.609 10.582 -4.334 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.751 8.380 -5.049 1.00 1.00 H new ATOM 0 HG3 LYS A 33 2.529 8.981 -6.680 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.235 8.872 -5.285 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.615 7.579 -6.293 1.00 1.00 H new ATOM 0 HE2 LYS A 33 4.432 9.386 -8.174 1.00 1.00 H new ATOM 0 HE3 LYS A 33 5.449 10.376 -7.145 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.403 8.642 -8.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.227 9.062 -7.471 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.321 7.628 -7.536 1.00 1.00 H new ATOM 495 N CYS A 34 0.235 9.050 -4.237 1.00 1.00 N ATOM 496 CA CYS A 34 -0.496 8.224 -3.302 1.00 1.00 C ATOM 497 C CYS A 34 0.369 7.473 -2.309 1.00 1.00 C ATOM 498 O CYS A 34 1.566 7.267 -2.502 1.00 1.00 O ATOM 499 CB CYS A 34 -1.401 7.235 -4.053 1.00 1.00 C ATOM 500 SG CYS A 34 -2.671 6.405 -3.059 1.00 1.00 S ATOM 0 H CYS A 34 0.188 8.728 -5.204 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.093 8.920 -2.713 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.895 7.770 -4.864 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.771 6.473 -4.511 1.00 1.00 H new ATOM 505 N LYS A 35 -0.215 7.099 -1.176 1.00 1.00 N ATOM 506 CA LYS A 35 0.378 6.425 -0.063 1.00 1.00 C ATOM 507 C LYS A 35 -0.665 5.408 0.327 1.00 1.00 C ATOM 508 O LYS A 35 -1.511 5.635 1.188 1.00 1.00 O ATOM 509 CB LYS A 35 0.682 7.371 1.119 1.00 1.00 C ATOM 510 CG LYS A 35 1.500 8.649 0.836 1.00 1.00 C ATOM 511 CD LYS A 35 3.033 8.482 0.822 1.00 1.00 C ATOM 512 CE LYS A 35 3.722 8.268 -0.524 1.00 1.00 C ATOM 513 NZ LYS A 35 3.312 9.286 -1.513 1.00 1.00 N ATOM 0 H LYS A 35 -1.205 7.284 -1.015 1.00 1.00 H new ATOM 0 HA LYS A 35 1.343 5.990 -0.324 1.00 1.00 H new ATOM 0 HB2 LYS A 35 -0.269 7.674 1.557 1.00 1.00 H new ATOM 0 HB3 LYS A 35 1.213 6.796 1.878 1.00 1.00 H new ATOM 0 HG2 LYS A 35 1.189 9.049 -0.129 1.00 1.00 H new ATOM 0 HG3 LYS A 35 1.243 9.395 1.588 1.00 1.00 H new ATOM 0 HD2 LYS A 35 3.469 9.369 1.282 1.00 1.00 H new ATOM 0 HD3 LYS A 35 3.282 7.636 1.462 1.00 1.00 H new ATOM 0 HE2 LYS A 35 4.803 8.305 -0.390 1.00 1.00 H new ATOM 0 HE3 LYS A 35 3.482 7.275 -0.903 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.057 9.392 -2.231 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 2.428 8.987 -1.973 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 3.162 10.196 -1.033 1.00 1.00 H new ATOM 527 N CYS A 36 -0.686 4.295 -0.392 1.00 1.00 N ATOM 528 CA CYS A 36 -1.724 3.283 -0.309 1.00 1.00 C ATOM 529 C CYS A 36 -1.551 2.313 0.853 1.00 1.00 C ATOM 530 O CYS A 36 -0.440 1.894 1.192 1.00 1.00 O ATOM 531 CB CYS A 36 -1.824 2.536 -1.647 1.00 1.00 C ATOM 532 SG CYS A 36 -3.357 1.594 -1.865 1.00 1.00 S ATOM 0 H CYS A 36 0.042 4.066 -1.069 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.659 3.805 -0.106 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.736 3.257 -2.459 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -0.978 1.855 -1.733 1.00 1.00 H new ATOM 537 N TYR A 37 -2.657 1.931 1.514 1.00 1.00 N ATOM 538 CA TYR A 37 -2.689 1.057 2.654 1.00 1.00 C ATOM 539 C TYR A 37 -3.355 -0.224 2.213 1.00 1.00 C ATOM 540 O TYR A 37 -4.585 -0.230 2.157 1.00 1.00 O ATOM 541 CB TYR A 37 -3.584 1.670 3.763 1.00 1.00 C ATOM 542 CG TYR A 37 -2.989 2.900 4.386 1.00 1.00 C ATOM 543 CD1 TYR A 37 -3.187 4.154 3.788 1.00 1.00 C ATOM 544 CD2 TYR A 37 -2.290 2.830 5.602 1.00 1.00 C ATOM 545 CE1 TYR A 37 -2.710 5.318 4.400 1.00 1.00 C ATOM 546 CE2 TYR A 37 -1.810 3.997 6.218 1.00 1.00 C ATOM 547 CZ TYR A 37 -2.032 5.243 5.619 1.00 1.00 C ATOM 548 OH TYR A 37 -1.607 6.430 6.253 1.00 1.00 O ATOM 0 H TYR A 37 -3.586 2.249 1.239 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.678 0.900 3.030 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.557 1.919 3.340 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.755 0.923 4.538 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.712 4.221 2.847 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -2.120 1.870 6.067 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -2.866 6.277 3.929 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -1.271 3.934 7.152 1.00 1.00 H new ATOM 0 HH TYR A 37 -1.152 6.208 7.092 1.00 1.00 H new ATOM 558 N PRO A 38 -2.674 -1.317 1.884 1.00 1.00 N ATOM 559 CA PRO A 38 -3.313 -2.615 1.677 1.00 1.00 C ATOM 560 C PRO A 38 -3.703 -3.245 3.007 1.00 1.00 C ATOM 561 O PRO A 38 -3.047 -4.169 3.480 1.00 1.00 O ATOM 562 CB PRO A 38 -2.221 -3.420 0.948 1.00 1.00 C ATOM 563 CG PRO A 38 -0.906 -2.848 1.483 1.00 1.00 C ATOM 564 CD PRO A 38 -1.228 -1.367 1.669 1.00 1.00 C ATOM 0 HA PRO A 38 -4.243 -2.564 1.111 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.306 -4.486 1.159 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -2.295 -3.302 -0.133 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.613 -3.319 2.422 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -0.085 -2.998 0.782 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.688 -0.950 2.519 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.939 -0.787 0.792 1.00 1.00 H new