USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 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 Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= -2.22! USER MOD Single : A 4 THR OG1 : rot 144:sc= 1.23 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.317 X(o=-0.32,f=-0.22) USER MOD Single : A 30 LYS NZ :NH3+ -134:sc= -0.18 (180deg=-1.39!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0147 K(o=-0.015,f=-1.8!) USER MOD Single : A 34 ASN : amide:sc= -3.82! C(o=-3.8!,f=-2.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0.094 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0283 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 9.083 11.464 -3.543 1.00 0.00 N ATOM 2 CA TRP A 1 9.616 10.072 -3.487 1.00 0.00 C ATOM 3 C TRP A 1 8.496 9.088 -3.136 1.00 0.00 C ATOM 4 O TRP A 1 7.956 8.415 -3.991 1.00 0.00 O ATOM 5 CB TRP A 1 10.670 10.098 -2.380 1.00 0.00 C ATOM 6 CG TRP A 1 11.205 8.718 -2.167 1.00 0.00 C ATOM 7 CD1 TRP A 1 11.105 7.700 -3.053 1.00 0.00 C ATOM 8 CD2 TRP A 1 11.918 8.188 -1.013 1.00 0.00 C ATOM 9 NE1 TRP A 1 11.712 6.579 -2.516 1.00 0.00 N ATOM 10 CE2 TRP A 1 12.228 6.829 -1.259 1.00 0.00 C ATOM 11 CE3 TRP A 1 12.322 8.747 0.213 1.00 0.00 C ATOM 12 CZ2 TRP A 1 12.915 6.054 -0.324 1.00 0.00 C ATOM 13 CZ3 TRP A 1 13.013 7.970 1.156 1.00 0.00 C ATOM 14 CH2 TRP A 1 13.309 6.626 0.888 1.00 0.00 C ATOM 0 H1 TRP A 1 9.853 12.121 -3.782 1.00 0.00 H new ATOM 0 H2 TRP A 1 8.340 11.522 -4.269 1.00 0.00 H new ATOM 0 H3 TRP A 1 8.684 11.720 -2.618 1.00 0.00 H new ATOM 0 HA TRP A 1 10.032 9.751 -4.442 1.00 0.00 H new ATOM 0 HB2 TRP A 1 11.480 10.776 -2.650 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.233 10.476 -1.456 1.00 0.00 H new ATOM 0 HD1 TRP A 1 10.629 7.754 -4.021 1.00 0.00 H new ATOM 0 HE1 TRP A 1 11.771 5.678 -2.990 1.00 0.00 H new ATOM 0 HE3 TRP A 1 12.099 9.781 0.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 13.141 5.019 -0.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 13.319 8.410 2.094 1.00 0.00 H new ATOM 0 HH2 TRP A 1 13.841 6.034 1.618 1.00 0.00 H new ATOM 27 N CYS A 2 8.144 9.001 -1.882 1.00 0.00 N ATOM 28 CA CYS A 2 7.059 8.063 -1.474 1.00 0.00 C ATOM 29 C CYS A 2 6.269 8.660 -0.303 1.00 0.00 C ATOM 30 O CYS A 2 6.826 9.023 0.714 1.00 0.00 O ATOM 31 CB CYS A 2 7.787 6.770 -1.060 1.00 0.00 C ATOM 32 SG CYS A 2 6.832 5.867 0.196 1.00 0.00 S ATOM 0 H CYS A 2 8.561 9.539 -1.122 1.00 0.00 H new ATOM 0 HA CYS A 2 6.339 7.875 -2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.938 6.136 -1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.775 7.013 -0.668 1.00 0.00 H new ATOM 37 N SER A 3 4.976 8.748 -0.434 1.00 0.00 N ATOM 38 CA SER A 3 4.152 9.304 0.675 1.00 0.00 C ATOM 39 C SER A 3 3.168 8.238 1.162 1.00 0.00 C ATOM 40 O SER A 3 3.226 7.794 2.291 1.00 0.00 O ATOM 41 CB SER A 3 3.411 10.493 0.066 1.00 0.00 C ATOM 42 OG SER A 3 2.329 10.019 -0.725 1.00 0.00 O ATOM 0 H SER A 3 4.453 8.459 -1.261 1.00 0.00 H new ATOM 0 HA SER A 3 4.750 9.608 1.534 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.040 11.147 0.855 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.091 11.085 -0.546 1.00 0.00 H new ATOM 0 HG SER A 3 1.851 10.780 -1.115 1.00 0.00 H new ATOM 48 N THR A 4 2.270 7.819 0.313 1.00 0.00 N ATOM 49 CA THR A 4 1.287 6.775 0.720 1.00 0.00 C ATOM 50 C THR A 4 1.833 5.380 0.394 1.00 0.00 C ATOM 51 O THR A 4 1.136 4.390 0.504 1.00 0.00 O ATOM 52 CB THR A 4 0.030 7.070 -0.099 1.00 0.00 C ATOM 53 OG1 THR A 4 0.291 6.822 -1.473 1.00 0.00 O ATOM 54 CG2 THR A 4 -0.371 8.533 0.091 1.00 0.00 C ATOM 0 H THR A 4 2.174 8.155 -0.645 1.00 0.00 H new ATOM 0 HA THR A 4 1.084 6.792 1.791 1.00 0.00 H new ATOM 0 HB THR A 4 -0.783 6.426 0.237 1.00 0.00 H new ATOM 0 HG1 THR A 4 -0.508 6.442 -1.894 1.00 0.00 H new ATOM 0 HG21 THR A 4 -1.267 8.743 -0.493 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.573 8.721 1.146 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.440 9.179 -0.244 1.00 0.00 H new ATOM 62 N CYS A 5 3.073 5.293 -0.005 1.00 0.00 N ATOM 63 CA CYS A 5 3.660 3.961 -0.335 1.00 0.00 C ATOM 64 C CYS A 5 4.183 3.296 0.947 1.00 0.00 C ATOM 65 O CYS A 5 4.969 3.868 1.676 1.00 0.00 O ATOM 66 CB CYS A 5 4.778 4.267 -1.361 1.00 0.00 C ATOM 67 SG CYS A 5 6.438 4.074 -0.645 1.00 0.00 S ATOM 0 H CYS A 5 3.705 6.086 -0.117 1.00 0.00 H new ATOM 0 HA CYS A 5 2.943 3.257 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.674 3.602 -2.218 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.660 5.285 -1.732 1.00 0.00 H new ATOM 72 N LEU A 6 3.746 2.099 1.231 1.00 0.00 N ATOM 73 CA LEU A 6 4.214 1.411 2.470 1.00 0.00 C ATOM 74 C LEU A 6 5.539 0.690 2.211 1.00 0.00 C ATOM 75 O LEU A 6 6.038 0.663 1.104 1.00 0.00 O ATOM 76 CB LEU A 6 3.117 0.397 2.818 1.00 0.00 C ATOM 77 CG LEU A 6 1.732 1.004 2.569 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.665 0.087 3.165 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.637 2.381 3.233 1.00 0.00 C ATOM 0 H LEU A 6 3.087 1.568 0.661 1.00 0.00 H new ATOM 0 HA LEU A 6 4.386 2.117 3.283 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.240 -0.503 2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.208 0.097 3.862 1.00 0.00 H new ATOM 0 HG LEU A 6 1.576 1.110 1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.322 0.515 2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.724 -0.894 2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.831 -0.015 4.237 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.650 2.805 3.051 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.796 2.279 4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.398 3.040 2.815 1.00 0.00 H new ATOM 91 N ASP A 7 6.112 0.106 3.229 1.00 0.00 N ATOM 92 CA ASP A 7 7.404 -0.615 3.046 1.00 0.00 C ATOM 93 C ASP A 7 7.148 -2.103 2.791 1.00 0.00 C ATOM 94 O ASP A 7 8.044 -2.920 2.873 1.00 0.00 O ATOM 95 CB ASP A 7 8.157 -0.417 4.363 1.00 0.00 C ATOM 96 CG ASP A 7 9.504 -1.141 4.296 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.360 -0.692 3.552 1.00 0.00 O ATOM 98 OD2 ASP A 7 9.656 -2.132 4.991 1.00 0.00 O ATOM 0 H ASP A 7 5.741 0.097 4.179 1.00 0.00 H new ATOM 0 HA ASP A 7 7.970 -0.240 2.193 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.312 0.646 4.549 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.566 -0.803 5.194 1.00 0.00 H new ATOM 103 N LEU A 8 5.932 -2.462 2.482 1.00 0.00 N ATOM 104 CA LEU A 8 5.623 -3.899 2.224 1.00 0.00 C ATOM 105 C LEU A 8 5.394 -4.133 0.731 1.00 0.00 C ATOM 106 O LEU A 8 4.700 -3.384 0.069 1.00 0.00 O ATOM 107 CB LEU A 8 4.345 -4.180 3.013 1.00 0.00 C ATOM 108 CG LEU A 8 4.556 -3.799 4.478 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.204 -3.746 5.192 1.00 0.00 C ATOM 110 CD2 LEU A 8 5.453 -4.840 5.154 1.00 0.00 C ATOM 0 H LEU A 8 5.140 -1.825 2.397 1.00 0.00 H new ATOM 0 HA LEU A 8 6.440 -4.555 2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.514 -3.612 2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.081 -5.235 2.935 1.00 0.00 H new ATOM 0 HG LEU A 8 5.033 -2.820 4.533 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.355 -3.474 6.237 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.568 -3.002 4.712 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.725 -4.723 5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.603 -4.568 6.199 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.979 -5.820 5.099 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.417 -4.875 4.646 1.00 0.00 H new ATOM 122 N ALA A 9 5.974 -5.172 0.199 1.00 0.00 N ATOM 123 CA ALA A 9 5.797 -5.467 -1.250 1.00 0.00 C ATOM 124 C ALA A 9 4.363 -5.927 -1.524 1.00 0.00 C ATOM 125 O ALA A 9 3.802 -6.718 -0.792 1.00 0.00 O ATOM 126 CB ALA A 9 6.789 -6.591 -1.546 1.00 0.00 C ATOM 0 H ALA A 9 6.564 -5.831 0.706 1.00 0.00 H new ATOM 0 HA ALA A 9 5.973 -4.593 -1.876 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.721 -6.868 -2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.801 -6.251 -1.325 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.553 -7.457 -0.927 1.00 0.00 H new ATOM 132 N CYS A 10 3.767 -5.436 -2.575 1.00 0.00 N ATOM 133 CA CYS A 10 2.370 -5.841 -2.899 1.00 0.00 C ATOM 134 C CYS A 10 2.337 -7.286 -3.400 1.00 0.00 C ATOM 135 O CYS A 10 3.298 -8.019 -3.279 1.00 0.00 O ATOM 136 CB CYS A 10 1.927 -4.878 -4.001 1.00 0.00 C ATOM 137 SG CYS A 10 2.815 -5.259 -5.532 1.00 0.00 S ATOM 0 H CYS A 10 4.187 -4.771 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 10 1.714 -5.796 -2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.852 -4.962 -4.161 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.125 -3.849 -3.700 1.00 0.00 H new ATOM 142 N GLY A 11 1.233 -7.698 -3.957 1.00 0.00 N ATOM 143 CA GLY A 11 1.127 -9.094 -4.465 1.00 0.00 C ATOM 144 C GLY A 11 -0.297 -9.604 -4.246 1.00 0.00 C ATOM 145 O GLY A 11 -0.854 -10.297 -5.074 1.00 0.00 O ATOM 0 H GLY A 11 0.397 -7.127 -4.083 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.379 -9.128 -5.525 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.839 -9.737 -3.948 1.00 0.00 H new ATOM 149 N ALA A 12 -0.893 -9.265 -3.134 1.00 0.00 N ATOM 150 CA ALA A 12 -2.284 -9.729 -2.861 1.00 0.00 C ATOM 151 C ALA A 12 -3.119 -8.586 -2.274 1.00 0.00 C ATOM 152 O ALA A 12 -2.753 -7.978 -1.286 1.00 0.00 O ATOM 153 CB ALA A 12 -2.132 -10.862 -1.844 1.00 0.00 C ATOM 0 H ALA A 12 -0.477 -8.687 -2.404 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.794 -10.060 -3.766 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.115 -11.258 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.520 -11.656 -2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.652 -10.480 -0.943 1.00 0.00 H new ATOM 159 N SER A 13 -4.241 -8.291 -2.875 1.00 0.00 N ATOM 160 CA SER A 13 -5.102 -7.191 -2.353 1.00 0.00 C ATOM 161 C SER A 13 -5.181 -7.266 -0.827 1.00 0.00 C ATOM 162 O SER A 13 -5.211 -6.260 -0.145 1.00 0.00 O ATOM 163 CB SER A 13 -6.476 -7.438 -2.974 1.00 0.00 C ATOM 164 OG SER A 13 -6.386 -7.292 -4.386 1.00 0.00 O ATOM 0 H SER A 13 -4.598 -8.765 -3.705 1.00 0.00 H new ATOM 0 HA SER A 13 -4.713 -6.204 -2.604 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.827 -8.439 -2.722 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.203 -6.734 -2.569 1.00 0.00 H new ATOM 0 HG SER A 13 -7.265 -7.451 -4.788 1.00 0.00 H new ATOM 170 N ARG A 14 -5.215 -8.452 -0.286 1.00 0.00 N ATOM 171 CA ARG A 14 -5.289 -8.597 1.196 1.00 0.00 C ATOM 172 C ARG A 14 -3.947 -8.222 1.830 1.00 0.00 C ATOM 173 O ARG A 14 -3.891 -7.676 2.914 1.00 0.00 O ATOM 174 CB ARG A 14 -5.596 -10.075 1.432 1.00 0.00 C ATOM 175 CG ARG A 14 -6.785 -10.496 0.566 1.00 0.00 C ATOM 176 CD ARG A 14 -7.329 -11.842 1.055 1.00 0.00 C ATOM 177 NE ARG A 14 -7.004 -12.805 -0.036 1.00 0.00 N ATOM 178 CZ ARG A 14 -5.817 -13.351 -0.107 1.00 0.00 C ATOM 179 NH1 ARG A 14 -4.907 -13.073 0.787 1.00 0.00 N ATOM 180 NH2 ARG A 14 -5.542 -14.182 -1.074 1.00 0.00 N ATOM 0 H ARG A 14 -5.195 -9.329 -0.807 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.044 -7.947 1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.723 -10.681 1.189 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.821 -10.247 2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.567 -9.738 0.612 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.478 -10.574 -0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.864 -12.138 1.995 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.403 -11.793 1.232 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.712 -13.040 -0.732 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.119 -12.427 1.547 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.984 -13.502 0.726 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.251 -14.405 -1.772 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.618 -14.609 -1.132 1.00 0.00 H new ATOM 194 N GLU A 15 -2.864 -8.514 1.162 1.00 0.00 N ATOM 195 CA GLU A 15 -1.526 -8.177 1.728 1.00 0.00 C ATOM 196 C GLU A 15 -1.411 -6.668 1.954 1.00 0.00 C ATOM 197 O GLU A 15 -0.953 -6.220 2.986 1.00 0.00 O ATOM 198 CB GLU A 15 -0.522 -8.637 0.671 1.00 0.00 C ATOM 199 CG GLU A 15 0.890 -8.586 1.257 1.00 0.00 C ATOM 200 CD GLU A 15 1.894 -9.084 0.216 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.617 -8.939 -0.963 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.923 -9.604 0.617 1.00 0.00 O ATOM 0 H GLU A 15 -2.848 -8.971 0.250 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.354 -8.656 2.692 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.757 -9.651 0.347 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.586 -7.998 -0.210 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.135 -7.566 1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.945 -9.202 2.154 1.00 0.00 H new ATOM 209 N CYS A 16 -1.823 -5.880 0.999 1.00 0.00 N ATOM 210 CA CYS A 16 -1.734 -4.400 1.167 1.00 0.00 C ATOM 211 C CYS A 16 -2.959 -3.880 1.923 1.00 0.00 C ATOM 212 O CYS A 16 -2.981 -2.761 2.392 1.00 0.00 O ATOM 213 CB CYS A 16 -1.713 -3.834 -0.252 1.00 0.00 C ATOM 214 SG CYS A 16 -0.398 -4.625 -1.217 1.00 0.00 S ATOM 0 H CYS A 16 -2.216 -6.195 0.112 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.853 -4.107 1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.677 -3.999 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.554 -2.756 -0.220 1.00 0.00 H new ATOM 219 N TYR A 17 -3.979 -4.685 2.041 1.00 0.00 N ATOM 220 CA TYR A 17 -5.204 -4.239 2.762 1.00 0.00 C ATOM 221 C TYR A 17 -4.946 -4.226 4.270 1.00 0.00 C ATOM 222 O TYR A 17 -5.063 -3.210 4.924 1.00 0.00 O ATOM 223 CB TYR A 17 -6.264 -5.283 2.402 1.00 0.00 C ATOM 224 CG TYR A 17 -7.573 -4.938 3.072 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.777 -5.259 4.419 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.585 -4.301 2.344 1.00 0.00 C ATOM 227 CE1 TYR A 17 -8.991 -4.943 5.039 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.801 -3.985 2.963 1.00 0.00 C ATOM 229 CZ TYR A 17 -10.004 -4.306 4.311 1.00 0.00 C ATOM 230 OH TYR A 17 -11.201 -3.995 4.922 1.00 0.00 O ATOM 0 H TYR A 17 -4.017 -5.634 1.669 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.513 -3.231 2.486 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.398 -5.321 1.321 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.934 -6.273 2.717 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.997 -5.751 4.980 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.428 -4.053 1.305 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.147 -5.190 6.079 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.582 -3.494 2.401 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.793 -3.555 4.277 1.00 0.00 H new ATOM 240 N ASP A 18 -4.586 -5.350 4.821 1.00 0.00 N ATOM 241 CA ASP A 18 -4.310 -5.414 6.283 1.00 0.00 C ATOM 242 C ASP A 18 -3.465 -4.213 6.730 1.00 0.00 C ATOM 243 O ASP A 18 -3.801 -3.542 7.687 1.00 0.00 O ATOM 244 CB ASP A 18 -3.528 -6.714 6.473 1.00 0.00 C ATOM 245 CG ASP A 18 -4.260 -7.618 7.468 1.00 0.00 C ATOM 246 OD1 ASP A 18 -5.227 -7.161 8.055 1.00 0.00 O ATOM 247 OD2 ASP A 18 -3.840 -8.752 7.625 1.00 0.00 O ATOM 0 H ASP A 18 -4.470 -6.231 4.320 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.225 -5.388 6.874 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.417 -7.225 5.517 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.524 -6.495 6.837 1.00 0.00 H new ATOM 252 N PRO A 19 -2.384 -3.990 6.029 1.00 0.00 N ATOM 253 CA PRO A 19 -1.475 -2.870 6.374 1.00 0.00 C ATOM 254 C PRO A 19 -2.084 -1.519 5.984 1.00 0.00 C ATOM 255 O PRO A 19 -2.381 -0.698 6.828 1.00 0.00 O ATOM 256 CB PRO A 19 -0.219 -3.163 5.556 1.00 0.00 C ATOM 257 CG PRO A 19 -0.682 -4.002 4.408 1.00 0.00 C ATOM 258 CD PRO A 19 -1.912 -4.747 4.862 1.00 0.00 C ATOM 0 HA PRO A 19 -1.278 -2.802 7.444 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.247 -2.241 5.207 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.525 -3.690 6.153 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.908 -3.378 3.543 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.098 -4.699 4.103 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.668 -4.782 4.078 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.678 -5.779 5.125 1.00 0.00 H new ATOM 266 N CYS A 20 -2.270 -1.279 4.715 1.00 0.00 N ATOM 267 CA CYS A 20 -2.854 0.023 4.283 1.00 0.00 C ATOM 268 C CYS A 20 -4.105 0.326 5.105 1.00 0.00 C ATOM 269 O CYS A 20 -4.461 1.470 5.319 1.00 0.00 O ATOM 270 CB CYS A 20 -3.212 -0.166 2.808 1.00 0.00 C ATOM 271 SG CYS A 20 -3.865 1.385 2.142 1.00 0.00 S ATOM 0 H CYS A 20 -2.044 -1.926 3.960 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.165 0.855 4.425 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.330 -0.473 2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.951 -0.960 2.701 1.00 0.00 H new ATOM 276 N PHE A 21 -4.769 -0.694 5.570 1.00 0.00 N ATOM 277 CA PHE A 21 -6.000 -0.476 6.383 1.00 0.00 C ATOM 278 C PHE A 21 -5.636 0.105 7.751 1.00 0.00 C ATOM 279 O PHE A 21 -6.196 1.091 8.185 1.00 0.00 O ATOM 280 CB PHE A 21 -6.630 -1.862 6.540 1.00 0.00 C ATOM 281 CG PHE A 21 -7.929 -1.757 7.313 1.00 0.00 C ATOM 282 CD1 PHE A 21 -8.503 -0.503 7.568 1.00 0.00 C ATOM 283 CD2 PHE A 21 -8.562 -2.920 7.772 1.00 0.00 C ATOM 284 CE1 PHE A 21 -9.705 -0.414 8.279 1.00 0.00 C ATOM 285 CE2 PHE A 21 -9.765 -2.829 8.483 1.00 0.00 C ATOM 286 CZ PHE A 21 -10.336 -1.576 8.736 1.00 0.00 C ATOM 0 H PHE A 21 -4.513 -1.670 5.423 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.684 0.229 5.910 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.816 -2.299 5.559 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.941 -2.527 7.060 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.017 0.395 7.215 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.122 -3.887 7.577 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.146 0.552 8.475 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.252 -3.726 8.836 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.264 -1.506 9.284 1.00 0.00 H new ATOM 296 N LYS A 22 -4.700 -0.498 8.432 1.00 0.00 N ATOM 297 CA LYS A 22 -4.302 0.025 9.771 1.00 0.00 C ATOM 298 C LYS A 22 -3.300 1.173 9.610 1.00 0.00 C ATOM 299 O LYS A 22 -2.871 1.775 10.574 1.00 0.00 O ATOM 300 CB LYS A 22 -3.654 -1.165 10.482 1.00 0.00 C ATOM 301 CG LYS A 22 -4.269 -1.328 11.874 1.00 0.00 C ATOM 302 CD LYS A 22 -5.144 -2.582 11.905 1.00 0.00 C ATOM 303 CE LYS A 22 -5.366 -3.014 13.358 1.00 0.00 C ATOM 304 NZ LYS A 22 -6.723 -3.634 13.385 1.00 0.00 N ATOM 0 H LYS A 22 -4.195 -1.328 8.121 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.148 0.421 10.333 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.802 -2.074 9.899 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.578 -1.011 10.564 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.482 -1.403 12.624 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.865 -0.450 12.124 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.101 -2.382 11.423 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.666 -3.386 11.344 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.603 -3.724 13.677 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.310 -2.161 14.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.940 -3.953 14.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.431 -2.934 13.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.745 -4.448 12.739 1.00 0.00 H new ATOM 318 N ALA A 23 -2.924 1.476 8.396 1.00 0.00 N ATOM 319 CA ALA A 23 -1.948 2.581 8.166 1.00 0.00 C ATOM 320 C ALA A 23 -2.677 3.915 7.967 1.00 0.00 C ATOM 321 O ALA A 23 -2.622 4.793 8.805 1.00 0.00 O ATOM 322 CB ALA A 23 -1.201 2.185 6.892 1.00 0.00 C ATOM 0 H ALA A 23 -3.251 1.005 7.552 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.276 2.717 9.014 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.461 2.948 6.652 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.700 1.230 7.046 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.909 2.094 6.068 1.00 0.00 H new ATOM 328 N PHE A 24 -3.355 4.078 6.861 1.00 0.00 N ATOM 329 CA PHE A 24 -4.077 5.361 6.613 1.00 0.00 C ATOM 330 C PHE A 24 -5.487 5.305 7.207 1.00 0.00 C ATOM 331 O PHE A 24 -5.849 6.102 8.049 1.00 0.00 O ATOM 332 CB PHE A 24 -4.149 5.491 5.090 1.00 0.00 C ATOM 333 CG PHE A 24 -2.755 5.471 4.509 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.831 6.459 4.868 1.00 0.00 C ATOM 335 CD2 PHE A 24 -2.389 4.466 3.605 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.541 6.442 4.323 1.00 0.00 C ATOM 337 CE2 PHE A 24 -1.100 4.450 3.060 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.176 5.438 3.419 1.00 0.00 C ATOM 0 H PHE A 24 -3.440 3.381 6.121 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.571 6.209 7.074 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.738 4.674 4.673 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.653 6.419 4.818 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.113 7.234 5.565 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.102 3.703 3.328 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.172 7.204 4.600 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.818 3.675 2.362 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.819 5.426 2.998 1.00 0.00 H new ATOM 348 N GLY A 25 -6.285 4.369 6.773 1.00 0.00 N ATOM 349 CA GLY A 25 -7.671 4.261 7.309 1.00 0.00 C ATOM 350 C GLY A 25 -8.566 3.574 6.276 1.00 0.00 C ATOM 351 O GLY A 25 -9.319 2.675 6.593 1.00 0.00 O ATOM 0 H GLY A 25 -6.037 3.673 6.069 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.669 3.693 8.239 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.061 5.252 7.541 1.00 0.00 H new ATOM 355 N ARG A 26 -8.488 3.989 5.041 1.00 0.00 N ATOM 356 CA ARG A 26 -9.332 3.356 3.986 1.00 0.00 C ATOM 357 C ARG A 26 -8.509 2.335 3.197 1.00 0.00 C ATOM 358 O ARG A 26 -7.707 2.688 2.356 1.00 0.00 O ATOM 359 CB ARG A 26 -9.769 4.509 3.082 1.00 0.00 C ATOM 360 CG ARG A 26 -11.075 5.104 3.611 1.00 0.00 C ATOM 361 CD ARG A 26 -12.252 4.558 2.800 1.00 0.00 C ATOM 362 NE ARG A 26 -13.045 5.761 2.424 1.00 0.00 N ATOM 363 CZ ARG A 26 -12.655 6.523 1.436 1.00 0.00 C ATOM 364 NH1 ARG A 26 -11.574 6.228 0.765 1.00 0.00 N ATOM 365 NH2 ARG A 26 -13.348 7.582 1.120 1.00 0.00 N ATOM 0 H ARG A 26 -7.877 4.738 4.716 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.186 2.822 4.403 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.994 5.275 3.051 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.906 4.153 2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.200 4.855 4.665 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -11.046 6.191 3.542 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.908 4.019 1.917 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -12.847 3.860 3.388 1.00 0.00 H new ATOM 0 HE ARG A 26 -13.895 5.991 2.939 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.031 5.401 1.011 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.273 6.825 -0.005 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -14.192 7.814 1.643 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.046 8.178 0.350 1.00 0.00 H new ATOM 379 N ALA A 27 -8.699 1.072 3.466 1.00 0.00 N ATOM 380 CA ALA A 27 -7.924 0.027 2.736 1.00 0.00 C ATOM 381 C ALA A 27 -8.193 0.109 1.230 1.00 0.00 C ATOM 382 O ALA A 27 -8.969 -0.653 0.687 1.00 0.00 O ATOM 383 CB ALA A 27 -8.427 -1.302 3.300 1.00 0.00 C ATOM 0 H ALA A 27 -9.357 0.718 4.160 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.849 0.148 2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.904 -2.125 2.813 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.238 -1.337 4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.498 -1.393 3.117 1.00 0.00 H new ATOM 389 N HIS A 28 -7.554 1.022 0.550 1.00 0.00 N ATOM 390 CA HIS A 28 -7.768 1.147 -0.922 1.00 0.00 C ATOM 391 C HIS A 28 -6.500 1.683 -1.594 1.00 0.00 C ATOM 392 O HIS A 28 -6.194 2.858 -1.519 1.00 0.00 O ATOM 393 CB HIS A 28 -8.920 2.142 -1.073 1.00 0.00 C ATOM 394 CG HIS A 28 -9.556 1.968 -2.426 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.982 0.733 -2.889 1.00 0.00 N ATOM 396 CD2 HIS A 28 -9.842 2.863 -3.427 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.495 0.916 -4.119 1.00 0.00 C ATOM 398 NE2 HIS A 28 -10.434 2.196 -4.496 1.00 0.00 N ATOM 0 H HIS A 28 -6.892 1.688 0.950 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.996 0.190 -1.391 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.659 1.982 -0.288 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.552 3.162 -0.960 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.639 3.923 -3.391 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.906 0.124 -4.728 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.753 2.598 -5.378 1.00 0.00 H new ATOM 406 N GLY A 29 -5.755 0.831 -2.249 1.00 0.00 N ATOM 407 CA GLY A 29 -4.508 1.297 -2.917 1.00 0.00 C ATOM 408 C GLY A 29 -4.101 0.312 -4.014 1.00 0.00 C ATOM 409 O GLY A 29 -4.824 -0.610 -4.337 1.00 0.00 O ATOM 0 H GLY A 29 -5.957 -0.164 -2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.664 2.287 -3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.706 1.389 -2.184 1.00 0.00 H new ATOM 413 N LYS A 30 -2.942 0.501 -4.587 1.00 0.00 N ATOM 414 CA LYS A 30 -2.477 -0.424 -5.663 1.00 0.00 C ATOM 415 C LYS A 30 -1.068 -0.941 -5.331 1.00 0.00 C ATOM 416 O LYS A 30 -0.804 -1.357 -4.221 1.00 0.00 O ATOM 417 CB LYS A 30 -2.474 0.422 -6.939 1.00 0.00 C ATOM 418 CG LYS A 30 -3.916 0.669 -7.387 1.00 0.00 C ATOM 419 CD LYS A 30 -4.396 -0.515 -8.231 1.00 0.00 C ATOM 420 CE LYS A 30 -3.739 -0.459 -9.614 1.00 0.00 C ATOM 421 NZ LYS A 30 -4.289 0.769 -10.256 1.00 0.00 N ATOM 0 H LYS A 30 -2.296 1.256 -4.357 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.115 -1.301 -5.771 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.970 1.371 -6.758 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.919 -0.089 -7.726 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.562 0.796 -6.518 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.976 1.591 -7.966 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.145 -1.453 -7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.481 -0.487 -8.331 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.653 -0.409 -9.533 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.974 -1.348 -10.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.578 0.551 -11.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.113 1.103 -9.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.560 1.510 -10.269 1.00 0.00 H new ATOM 435 N CYS A 31 -0.161 -0.923 -6.273 1.00 0.00 N ATOM 436 CA CYS A 31 1.216 -1.417 -5.988 1.00 0.00 C ATOM 437 C CYS A 31 2.244 -0.579 -6.753 1.00 0.00 C ATOM 438 O CYS A 31 2.485 -0.791 -7.925 1.00 0.00 O ATOM 439 CB CYS A 31 1.226 -2.865 -6.479 1.00 0.00 C ATOM 440 SG CYS A 31 2.926 -3.486 -6.495 1.00 0.00 S ATOM 0 H CYS A 31 -0.315 -0.588 -7.224 1.00 0.00 H new ATOM 0 HA CYS A 31 1.473 -1.346 -4.931 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.607 -3.485 -5.830 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.797 -2.924 -7.479 1.00 0.00 H new ATOM 445 N MET A 32 2.850 0.371 -6.097 1.00 0.00 N ATOM 446 CA MET A 32 3.865 1.225 -6.781 1.00 0.00 C ATOM 447 C MET A 32 5.273 0.692 -6.506 1.00 0.00 C ATOM 448 O MET A 32 5.596 0.309 -5.399 1.00 0.00 O ATOM 449 CB MET A 32 3.690 2.616 -6.169 1.00 0.00 C ATOM 450 CG MET A 32 4.672 3.590 -6.823 1.00 0.00 C ATOM 451 SD MET A 32 3.791 5.091 -7.321 1.00 0.00 S ATOM 452 CE MET A 32 4.775 6.262 -6.353 1.00 0.00 C ATOM 0 H MET A 32 2.687 0.594 -5.115 1.00 0.00 H new ATOM 0 HA MET A 32 3.734 1.237 -7.863 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.667 2.963 -6.314 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.863 2.576 -5.094 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.472 3.839 -6.126 1.00 0.00 H new ATOM 0 HG3 MET A 32 5.139 3.125 -7.691 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.399 7.272 -6.512 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.703 6.011 -5.295 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.817 6.209 -6.668 1.00 0.00 H new ATOM 462 N ASN A 33 6.115 0.665 -7.502 1.00 0.00 N ATOM 463 CA ASN A 33 7.499 0.155 -7.288 1.00 0.00 C ATOM 464 C ASN A 33 7.458 -1.179 -6.535 1.00 0.00 C ATOM 465 O ASN A 33 8.299 -1.459 -5.704 1.00 0.00 O ATOM 466 CB ASN A 33 8.186 1.227 -6.441 1.00 0.00 C ATOM 467 CG ASN A 33 8.507 2.443 -7.312 1.00 0.00 C ATOM 468 OD1 ASN A 33 8.127 2.498 -8.465 1.00 0.00 O ATOM 469 ND2 ASN A 33 9.199 3.428 -6.805 1.00 0.00 N ATOM 0 H ASN A 33 5.906 0.973 -8.452 1.00 0.00 H new ATOM 0 HA ASN A 33 8.025 -0.025 -8.226 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.540 1.520 -5.614 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.102 0.828 -6.004 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.420 4.243 -7.377 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.518 3.382 -5.837 1.00 0.00 H new ATOM 476 N ASN A 34 6.481 -1.999 -6.823 1.00 0.00 N ATOM 477 CA ASN A 34 6.361 -3.325 -6.137 1.00 0.00 C ATOM 478 C ASN A 34 5.844 -3.150 -4.705 1.00 0.00 C ATOM 479 O ASN A 34 5.600 -4.112 -4.004 1.00 0.00 O ATOM 480 CB ASN A 34 7.769 -3.931 -6.131 1.00 0.00 C ATOM 481 CG ASN A 34 8.461 -3.644 -7.466 1.00 0.00 C ATOM 482 OD1 ASN A 34 9.673 -3.596 -7.537 1.00 0.00 O ATOM 483 ND2 ASN A 34 7.737 -3.452 -8.534 1.00 0.00 N ATOM 0 H ASN A 34 5.753 -1.807 -7.511 1.00 0.00 H new ATOM 0 HA ASN A 34 5.652 -3.973 -6.652 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.352 -3.512 -5.311 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.712 -5.007 -5.964 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.188 -3.262 -9.429 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.720 -3.492 -8.474 1.00 0.00 H new ATOM 490 N LYS A 35 5.661 -1.934 -4.265 1.00 0.00 N ATOM 491 CA LYS A 35 5.143 -1.715 -2.883 1.00 0.00 C ATOM 492 C LYS A 35 3.689 -1.251 -2.955 1.00 0.00 C ATOM 493 O LYS A 35 3.281 -0.628 -3.912 1.00 0.00 O ATOM 494 CB LYS A 35 6.032 -0.624 -2.287 1.00 0.00 C ATOM 495 CG LYS A 35 7.444 -1.174 -2.083 1.00 0.00 C ATOM 496 CD LYS A 35 8.032 -0.608 -0.790 1.00 0.00 C ATOM 497 CE LYS A 35 9.459 -0.123 -1.048 1.00 0.00 C ATOM 498 NZ LYS A 35 9.512 1.242 -0.455 1.00 0.00 N ATOM 0 H LYS A 35 5.847 -1.086 -4.800 1.00 0.00 H new ATOM 0 HA LYS A 35 5.167 -2.620 -2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.059 0.241 -2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.621 -0.284 -1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.418 -2.263 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.076 -0.906 -2.930 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.417 0.216 -0.428 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.031 -1.372 -0.013 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.191 -0.784 -0.584 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.682 -0.099 -2.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.462 1.643 -0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.809 1.850 -0.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.303 1.187 0.562 1.00 0.00 H new ATOM 512 N CYS A 36 2.895 -1.554 -1.968 1.00 0.00 N ATOM 513 CA CYS A 36 1.465 -1.125 -2.023 1.00 0.00 C ATOM 514 C CYS A 36 1.344 0.394 -1.860 1.00 0.00 C ATOM 515 O CYS A 36 1.840 0.970 -0.912 1.00 0.00 O ATOM 516 CB CYS A 36 0.770 -1.835 -0.859 1.00 0.00 C ATOM 517 SG CYS A 36 1.278 -3.573 -0.795 1.00 0.00 S ATOM 0 H CYS A 36 3.167 -2.074 -1.133 1.00 0.00 H new ATOM 0 HA CYS A 36 1.015 -1.380 -2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.020 -1.341 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.312 -1.769 -0.976 1.00 0.00 H new ATOM 522 N ARG A 37 0.669 1.041 -2.773 1.00 0.00 N ATOM 523 CA ARG A 37 0.493 2.518 -2.670 1.00 0.00 C ATOM 524 C ARG A 37 -0.994 2.842 -2.498 1.00 0.00 C ATOM 525 O ARG A 37 -1.813 2.490 -3.324 1.00 0.00 O ATOM 526 CB ARG A 37 1.022 3.078 -3.992 1.00 0.00 C ATOM 527 CG ARG A 37 1.032 4.608 -3.936 1.00 0.00 C ATOM 528 CD ARG A 37 0.930 5.171 -5.356 1.00 0.00 C ATOM 529 NE ARG A 37 0.015 6.340 -5.243 1.00 0.00 N ATOM 530 CZ ARG A 37 0.419 7.436 -4.657 1.00 0.00 C ATOM 531 NH1 ARG A 37 1.625 7.510 -4.159 1.00 0.00 N ATOM 532 NH2 ARG A 37 -0.386 8.460 -4.567 1.00 0.00 N ATOM 0 H ARG A 37 0.231 0.609 -3.587 1.00 0.00 H new ATOM 0 HA ARG A 37 1.020 2.947 -1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.029 2.705 -4.180 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.397 2.739 -4.818 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.199 4.966 -3.331 1.00 0.00 H new ATOM 0 HG3 ARG A 37 1.947 4.959 -3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.908 5.470 -5.733 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.536 4.427 -6.048 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.930 6.285 -5.624 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.255 6.711 -4.227 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.937 8.367 -3.702 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.328 8.404 -4.954 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.073 9.316 -4.110 1.00 0.00 H new ATOM 546 N CYS A 38 -1.354 3.494 -1.427 1.00 0.00 N ATOM 547 CA CYS A 38 -2.794 3.816 -1.205 1.00 0.00 C ATOM 548 C CYS A 38 -3.102 5.261 -1.610 1.00 0.00 C ATOM 549 O CYS A 38 -2.239 6.117 -1.610 1.00 0.00 O ATOM 550 CB CYS A 38 -3.013 3.625 0.296 1.00 0.00 C ATOM 551 SG CYS A 38 -2.492 1.959 0.776 1.00 0.00 S ATOM 0 H CYS A 38 -0.717 3.817 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.448 3.182 -1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.446 4.370 0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.064 3.774 0.543 1.00 0.00 H new ATOM 556 N TYR A 39 -4.331 5.533 -1.956 1.00 0.00 N ATOM 557 CA TYR A 39 -4.706 6.920 -2.362 1.00 0.00 C ATOM 558 C TYR A 39 -5.407 7.647 -1.205 1.00 0.00 C ATOM 559 O TYR A 39 -5.837 7.036 -0.246 1.00 0.00 O ATOM 560 CB TYR A 39 -5.644 6.741 -3.568 1.00 0.00 C ATOM 561 CG TYR A 39 -7.087 6.582 -3.123 1.00 0.00 C ATOM 562 CD1 TYR A 39 -7.400 5.857 -1.963 1.00 0.00 C ATOM 563 CD2 TYR A 39 -8.113 7.160 -3.881 1.00 0.00 C ATOM 564 CE1 TYR A 39 -8.734 5.714 -1.565 1.00 0.00 C ATOM 565 CE2 TYR A 39 -9.447 7.016 -3.481 1.00 0.00 C ATOM 566 CZ TYR A 39 -9.757 6.293 -2.323 1.00 0.00 C ATOM 567 OH TYR A 39 -11.072 6.152 -1.929 1.00 0.00 O ATOM 0 H TYR A 39 -5.093 4.855 -1.975 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.839 7.528 -2.619 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.558 7.603 -4.230 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.339 5.866 -4.142 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -6.611 5.409 -1.377 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -7.875 7.717 -4.775 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -8.974 5.156 -0.672 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -10.237 7.463 -4.066 1.00 0.00 H new ATOM 0 HH TYR A 39 -11.656 6.616 -2.565 1.00 0.00 H new ATOM 577 N THR A 40 -5.528 8.943 -1.289 1.00 0.00 N ATOM 578 CA THR A 40 -6.204 9.701 -0.196 1.00 0.00 C ATOM 579 C THR A 40 -7.493 10.341 -0.718 1.00 0.00 C ATOM 580 O THR A 40 -8.524 9.693 -0.647 1.00 0.00 O ATOM 581 CB THR A 40 -5.203 10.779 0.223 1.00 0.00 C ATOM 582 OG1 THR A 40 -4.433 11.172 -0.905 1.00 0.00 O ATOM 583 CG2 THR A 40 -4.279 10.227 1.310 1.00 0.00 C ATOM 584 OXT THR A 40 -7.426 11.468 -1.180 1.00 0.00 O ATOM 0 H THR A 40 -5.189 9.510 -2.066 1.00 0.00 H new ATOM 0 HA THR A 40 -6.481 9.058 0.640 1.00 0.00 H new ATOM 0 HB THR A 40 -5.741 11.643 0.614 1.00 0.00 H new ATOM 0 HG1 THR A 40 -3.792 11.864 -0.639 1.00 0.00 H new ATOM 0 HG21 THR A 40 -3.567 10.997 1.607 1.00 0.00 H new ATOM 0 HG22 THR A 40 -4.872 9.928 2.174 1.00 0.00 H new ATOM 0 HG23 THR A 40 -3.739 9.362 0.924 1.00 0.00 H new TER 592 THR A 40