USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 280 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 36 HIS :FLIP no HE2:sc= -4.82! C(o=-19!,f=-16!) USER MOD Set 1.2: A 39 HIS :FLIP no HD1:sc= -11.2! C(o=-16!,f=-16!) USER MOD Set 2.1: A 19 ASN : amide:sc= -12.3! C(o=-12!,f=-19!) USER MOD Set 2.2: A 22 SER OG : rot 131:sc= 0.403 USER MOD Single : A 10 ASN : amide:sc= -0.0437 X(o=-0.044,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0363 F(o=-0.83,f=-0.036) USER MOD Single : A 16 GLN : amide:sc= -0.526 X(o=-0.53,f=-0.048) USER MOD Single : A 20 GLN : amide:sc= -0.0854 X(o=-0.085,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -1.56! C(o=-1.6!,f=-1.8!) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N CYS A 6 -5.553 -7.311 -3.453 1.00 0.00 N ATOM 75 CA CYS A 6 -6.331 -6.602 -2.399 1.00 0.00 C ATOM 76 C CYS A 6 -7.750 -6.341 -2.909 1.00 0.00 C ATOM 77 O CYS A 6 -8.662 -6.102 -2.143 1.00 0.00 O ATOM 78 CB CYS A 6 -5.654 -5.269 -2.071 1.00 0.00 C ATOM 79 SG CYS A 6 -5.740 -4.972 -0.287 1.00 0.00 S ATOM 0 HA CYS A 6 -6.372 -7.217 -1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.614 -5.287 -2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.144 -4.458 -2.610 1.00 0.00 H new ATOM 84 N PHE A 7 -7.941 -6.384 -4.200 1.00 0.00 N ATOM 85 CA PHE A 7 -9.296 -6.139 -4.765 1.00 0.00 C ATOM 86 C PHE A 7 -9.727 -4.705 -4.455 1.00 0.00 C ATOM 87 O PHE A 7 -9.684 -4.264 -3.323 1.00 0.00 O ATOM 88 CB PHE A 7 -10.296 -7.120 -4.150 1.00 0.00 C ATOM 89 CG PHE A 7 -10.993 -7.879 -5.252 1.00 0.00 C ATOM 90 CD1 PHE A 7 -11.427 -7.205 -6.400 1.00 0.00 C ATOM 91 CD2 PHE A 7 -11.205 -9.258 -5.129 1.00 0.00 C ATOM 92 CE1 PHE A 7 -12.073 -7.908 -7.424 1.00 0.00 C ATOM 93 CE2 PHE A 7 -11.851 -9.961 -6.153 1.00 0.00 C ATOM 94 CZ PHE A 7 -12.284 -9.287 -7.300 1.00 0.00 C ATOM 0 H PHE A 7 -7.214 -6.579 -4.888 1.00 0.00 H new ATOM 0 HA PHE A 7 -9.268 -6.284 -5.845 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -9.781 -7.813 -3.485 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -11.026 -6.582 -3.546 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -11.263 -6.142 -6.496 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -10.870 -9.779 -4.244 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -12.408 -7.387 -8.309 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -12.015 -11.024 -6.057 1.00 0.00 H new ATOM 0 HZ PHE A 7 -12.781 -9.830 -8.090 1.00 0.00 H new ATOM 104 N ARG A 8 -10.137 -3.973 -5.452 1.00 0.00 N ATOM 105 CA ARG A 8 -10.568 -2.566 -5.219 1.00 0.00 C ATOM 106 C ARG A 8 -9.337 -1.704 -4.929 1.00 0.00 C ATOM 107 O ARG A 8 -9.428 -0.660 -4.314 1.00 0.00 O ATOM 108 CB ARG A 8 -11.523 -2.513 -4.025 1.00 0.00 C ATOM 109 CG ARG A 8 -12.530 -3.662 -4.122 1.00 0.00 C ATOM 110 CD ARG A 8 -13.933 -3.094 -4.354 1.00 0.00 C ATOM 111 NE ARG A 8 -14.946 -3.964 -3.687 1.00 0.00 N ATOM 112 CZ ARG A 8 -14.785 -5.260 -3.667 1.00 0.00 C ATOM 113 NH1 ARG A 8 -14.434 -5.891 -4.754 1.00 0.00 N ATOM 114 NH2 ARG A 8 -14.981 -5.925 -2.561 1.00 0.00 N ATOM 0 H ARG A 8 -10.193 -4.288 -6.420 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.079 -2.189 -6.105 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.961 -2.586 -3.094 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -12.047 -1.557 -4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.257 -4.331 -4.939 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -12.512 -4.253 -3.206 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.995 -2.080 -3.960 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -14.139 -3.033 -5.423 1.00 0.00 H new ATOM 0 HE ARG A 8 -15.765 -3.546 -3.246 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -14.285 -5.372 -5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.308 -6.903 -4.738 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.260 -5.433 -1.712 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -14.855 -6.937 -2.545 1.00 0.00 H new ATOM 128 N ALA A 9 -8.186 -2.135 -5.368 1.00 0.00 N ATOM 129 CA ALA A 9 -6.948 -1.345 -5.119 1.00 0.00 C ATOM 130 C ALA A 9 -5.762 -2.028 -5.805 1.00 0.00 C ATOM 131 O ALA A 9 -5.885 -3.106 -6.352 1.00 0.00 O ATOM 132 CB ALA A 9 -6.691 -1.262 -3.613 1.00 0.00 C ATOM 0 H ALA A 9 -8.050 -3.001 -5.889 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.070 -0.339 -5.521 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.785 -0.684 -3.430 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.536 -0.776 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.568 -2.267 -3.209 1.00 0.00 H new ATOM 138 N ASN A 10 -4.613 -1.409 -5.782 1.00 0.00 N ATOM 139 CA ASN A 10 -3.421 -2.023 -6.433 1.00 0.00 C ATOM 140 C ASN A 10 -2.270 -2.088 -5.428 1.00 0.00 C ATOM 141 O ASN A 10 -1.277 -1.400 -5.562 1.00 0.00 O ATOM 142 CB ASN A 10 -3.001 -1.174 -7.635 1.00 0.00 C ATOM 143 CG ASN A 10 -3.590 -1.770 -8.914 1.00 0.00 C ATOM 144 OD1 ASN A 10 -4.407 -1.151 -9.567 1.00 0.00 O ATOM 145 ND2 ASN A 10 -3.207 -2.956 -9.303 1.00 0.00 N ATOM 0 H ASN A 10 -4.448 -0.504 -5.340 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.669 -3.030 -6.769 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.346 -0.148 -7.507 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.914 -1.138 -7.706 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.593 -3.363 -10.155 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.521 -3.476 -8.755 1.00 0.00 H new ATOM 152 N CYS A 11 -2.397 -2.904 -4.418 1.00 0.00 N ATOM 153 CA CYS A 11 -1.311 -3.006 -3.401 1.00 0.00 C ATOM 154 C CYS A 11 -0.254 -4.011 -3.869 1.00 0.00 C ATOM 155 O CYS A 11 -0.557 -4.987 -4.525 1.00 0.00 O ATOM 156 CB CYS A 11 -1.900 -3.478 -2.069 1.00 0.00 C ATOM 157 SG CYS A 11 -3.539 -2.740 -1.828 1.00 0.00 S ATOM 0 H CYS A 11 -3.205 -3.504 -4.252 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.849 -2.027 -3.273 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.975 -4.565 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.240 -3.197 -1.249 1.00 0.00 H new ATOM 162 N GLU A 12 0.984 -3.781 -3.524 1.00 0.00 N ATOM 163 CA GLU A 12 2.063 -4.724 -3.935 1.00 0.00 C ATOM 164 C GLU A 12 2.478 -5.556 -2.720 1.00 0.00 C ATOM 165 O GLU A 12 3.556 -6.114 -2.669 1.00 0.00 O ATOM 166 CB GLU A 12 3.267 -3.931 -4.453 1.00 0.00 C ATOM 167 CG GLU A 12 4.247 -4.880 -5.146 1.00 0.00 C ATOM 168 CD GLU A 12 4.602 -4.324 -6.528 1.00 0.00 C ATOM 169 OE1 GLU A 12 3.705 -4.204 -7.344 1.00 0.00 O ATOM 170 OE2 GLU A 12 5.767 -4.029 -6.744 1.00 0.00 O ATOM 0 H GLU A 12 1.295 -2.980 -2.975 1.00 0.00 H new ATOM 0 HA GLU A 12 1.702 -5.380 -4.727 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.936 -3.161 -5.150 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.762 -3.421 -3.627 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.149 -4.992 -4.544 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.804 -5.871 -5.243 1.00 0.00 H new ATOM 177 N TYR A 13 1.621 -5.633 -1.738 1.00 0.00 N ATOM 178 CA TYR A 13 1.937 -6.416 -0.511 1.00 0.00 C ATOM 179 C TYR A 13 0.676 -6.472 0.361 1.00 0.00 C ATOM 180 O TYR A 13 -0.409 -6.705 -0.130 1.00 0.00 O ATOM 181 CB TYR A 13 3.078 -5.724 0.243 1.00 0.00 C ATOM 182 CG TYR A 13 3.855 -6.744 1.044 1.00 0.00 C ATOM 183 CD1 TYR A 13 4.597 -7.733 0.389 1.00 0.00 C ATOM 184 CD2 TYR A 13 3.836 -6.697 2.443 1.00 0.00 C ATOM 185 CE1 TYR A 13 5.320 -8.673 1.133 1.00 0.00 C ATOM 186 CE2 TYR A 13 4.558 -7.636 3.186 1.00 0.00 C ATOM 187 CZ TYR A 13 5.301 -8.626 2.533 1.00 0.00 C ATOM 188 OH TYR A 13 6.013 -9.552 3.267 1.00 0.00 O ATOM 0 H TYR A 13 0.706 -5.182 -1.735 1.00 0.00 H new ATOM 0 HA TYR A 13 2.249 -7.429 -0.766 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.740 -5.221 -0.462 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.676 -4.957 0.905 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.612 -7.771 -0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.263 -5.934 2.949 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.893 -9.436 0.627 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.542 -7.597 4.265 1.00 0.00 H new ATOM 0 HH TYR A 13 5.891 -9.375 4.223 1.00 0.00 H new ATOM 198 N GLN A 14 0.794 -6.246 1.643 1.00 0.00 N ATOM 199 CA GLN A 14 -0.417 -6.275 2.509 1.00 0.00 C ATOM 200 C GLN A 14 -1.246 -5.027 2.214 1.00 0.00 C ATOM 201 O GLN A 14 -0.850 -4.188 1.430 1.00 0.00 O ATOM 202 CB GLN A 14 0.003 -6.280 3.981 1.00 0.00 C ATOM 203 CG GLN A 14 -0.517 -7.551 4.656 1.00 0.00 C ATOM 204 CD GLN A 14 0.313 -8.749 4.196 1.00 0.00 C ATOM 205 OE1 GLN A 14 0.005 -9.353 3.081 1.00 0.00 O flip ATOM 206 NE2 GLN A 14 1.254 -9.142 4.858 1.00 0.00 N flip ATOM 0 H GLN A 14 1.671 -6.044 2.124 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.003 -7.172 2.308 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.089 -6.232 4.060 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.393 -5.399 4.486 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.459 -7.450 5.740 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.567 -7.705 4.406 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.496 -8.671 5.730 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.801 -9.943 4.542 1.00 0.00 H new ATOM 215 N CYS A 15 -2.390 -4.886 2.822 1.00 0.00 N ATOM 216 CA CYS A 15 -3.210 -3.677 2.541 1.00 0.00 C ATOM 217 C CYS A 15 -4.570 -3.779 3.229 1.00 0.00 C ATOM 218 O CYS A 15 -5.186 -4.826 3.269 1.00 0.00 O ATOM 219 CB CYS A 15 -3.418 -3.555 1.031 1.00 0.00 C ATOM 220 SG CYS A 15 -3.832 -5.176 0.344 1.00 0.00 S ATOM 0 H CYS A 15 -2.788 -5.545 3.491 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.689 -2.799 2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.217 -2.844 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.515 -3.169 0.559 1.00 0.00 H new ATOM 225 N GLN A 16 -5.047 -2.686 3.755 1.00 0.00 N ATOM 226 CA GLN A 16 -6.375 -2.689 4.427 1.00 0.00 C ATOM 227 C GLN A 16 -7.335 -1.829 3.606 1.00 0.00 C ATOM 228 O GLN A 16 -7.449 -0.641 3.826 1.00 0.00 O ATOM 229 CB GLN A 16 -6.243 -2.111 5.838 1.00 0.00 C ATOM 230 CG GLN A 16 -6.017 -3.250 6.834 1.00 0.00 C ATOM 231 CD GLN A 16 -6.822 -2.982 8.107 1.00 0.00 C ATOM 232 OE1 GLN A 16 -6.350 -2.325 9.013 1.00 0.00 O ATOM 233 NE2 GLN A 16 -8.028 -3.469 8.214 1.00 0.00 N ATOM 0 H GLN A 16 -4.570 -1.784 3.748 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.754 -3.708 4.499 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.412 -1.407 5.878 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.143 -1.556 6.101 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.320 -4.199 6.392 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.957 -3.334 7.072 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.425 -4.021 7.453 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.574 -3.298 9.058 1.00 0.00 H new ATOM 242 N PRO A 17 -7.981 -2.466 2.669 1.00 0.00 N ATOM 243 CA PRO A 17 -8.924 -1.730 1.798 1.00 0.00 C ATOM 244 C PRO A 17 -10.043 -1.086 2.621 1.00 0.00 C ATOM 245 O PRO A 17 -11.110 -1.644 2.778 1.00 0.00 O ATOM 246 CB PRO A 17 -9.504 -2.781 0.843 1.00 0.00 C ATOM 247 CG PRO A 17 -8.835 -4.133 1.172 1.00 0.00 C ATOM 248 CD PRO A 17 -7.873 -3.902 2.343 1.00 0.00 C ATOM 0 HA PRO A 17 -8.424 -0.922 1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -10.585 -2.850 0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -9.314 -2.502 -0.194 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.586 -4.878 1.435 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.297 -4.515 0.304 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -8.143 -4.520 3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.852 -4.166 2.069 1.00 0.00 H new ATOM 256 N LEU A 18 -9.812 0.092 3.134 1.00 0.00 N ATOM 257 CA LEU A 18 -10.869 0.777 3.927 1.00 0.00 C ATOM 258 C LEU A 18 -10.404 2.188 4.295 1.00 0.00 C ATOM 259 O LEU A 18 -11.025 3.163 3.927 1.00 0.00 O ATOM 260 CB LEU A 18 -11.167 -0.022 5.200 1.00 0.00 C ATOM 261 CG LEU A 18 -9.877 -0.638 5.749 1.00 0.00 C ATOM 262 CD1 LEU A 18 -9.656 -0.165 7.187 1.00 0.00 C ATOM 263 CD2 LEU A 18 -9.995 -2.165 5.730 1.00 0.00 C ATOM 0 H LEU A 18 -8.938 0.608 3.038 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.778 0.843 3.330 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.616 0.629 5.950 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.891 -0.808 4.984 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.035 -0.328 5.131 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.738 -0.604 7.577 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.575 0.922 7.204 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.498 -0.476 7.806 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.078 -2.606 6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.838 -2.473 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.154 -2.505 4.707 1.00 0.00 H new ATOM 275 N ASN A 19 -9.311 2.299 5.005 1.00 0.00 N ATOM 276 CA ASN A 19 -8.782 3.642 5.398 1.00 0.00 C ATOM 277 C ASN A 19 -9.936 4.624 5.648 1.00 0.00 C ATOM 278 O ASN A 19 -10.982 4.252 6.143 1.00 0.00 O ATOM 279 CB ASN A 19 -7.882 4.170 4.277 1.00 0.00 C ATOM 280 CG ASN A 19 -8.716 4.399 3.015 1.00 0.00 C ATOM 281 OD1 ASN A 19 -9.796 4.951 3.075 1.00 0.00 O ATOM 282 ND2 ASN A 19 -8.253 3.994 1.867 1.00 0.00 N ATOM 0 H ASN A 19 -8.756 1.509 5.333 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.209 3.546 6.320 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.408 5.102 4.586 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.083 3.458 4.073 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.798 4.140 1.017 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.346 3.530 1.818 1.00 0.00 H new ATOM 289 N GLN A 20 -9.752 5.875 5.314 1.00 0.00 N ATOM 290 CA GLN A 20 -10.832 6.879 5.535 1.00 0.00 C ATOM 291 C GLN A 20 -12.130 6.409 4.872 1.00 0.00 C ATOM 292 O GLN A 20 -12.999 5.854 5.514 1.00 0.00 O ATOM 293 CB GLN A 20 -10.409 8.220 4.930 1.00 0.00 C ATOM 294 CG GLN A 20 -9.947 9.163 6.044 1.00 0.00 C ATOM 295 CD GLN A 20 -10.787 10.438 6.010 1.00 0.00 C ATOM 296 OE1 GLN A 20 -10.258 11.527 5.907 1.00 0.00 O ATOM 297 NE2 GLN A 20 -12.087 10.350 6.094 1.00 0.00 N ATOM 0 H GLN A 20 -8.898 6.244 4.897 1.00 0.00 H new ATOM 0 HA GLN A 20 -11.000 6.993 6.606 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.604 8.068 4.211 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -11.243 8.664 4.386 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.046 8.675 7.013 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.892 9.406 5.916 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.532 9.436 6.180 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.658 11.195 6.073 1.00 0.00 H new ATOM 306 N THR A 21 -12.274 6.635 3.594 1.00 0.00 N ATOM 307 CA THR A 21 -13.521 6.206 2.900 1.00 0.00 C ATOM 308 C THR A 21 -13.166 5.557 1.562 1.00 0.00 C ATOM 309 O THR A 21 -13.672 5.930 0.523 1.00 0.00 O ATOM 310 CB THR A 21 -14.413 7.425 2.655 1.00 0.00 C ATOM 311 OG1 THR A 21 -13.649 8.453 2.037 1.00 0.00 O ATOM 312 CG2 THR A 21 -14.969 7.928 3.987 1.00 0.00 C ATOM 0 H THR A 21 -11.584 7.097 3.002 1.00 0.00 H new ATOM 0 HA THR A 21 -14.052 5.485 3.522 1.00 0.00 H new ATOM 0 HB THR A 21 -15.240 7.146 2.002 1.00 0.00 H new ATOM 0 HG1 THR A 21 -14.219 9.234 1.878 1.00 0.00 H new ATOM 0 HG21 THR A 21 -15.604 8.796 3.812 1.00 0.00 H new ATOM 0 HG22 THR A 21 -15.555 7.139 4.458 1.00 0.00 H new ATOM 0 HG23 THR A 21 -14.145 8.208 4.643 1.00 0.00 H new ATOM 320 N SER A 22 -12.297 4.585 1.583 1.00 0.00 N ATOM 321 CA SER A 22 -11.902 3.907 0.318 1.00 0.00 C ATOM 322 C SER A 22 -11.010 2.703 0.647 1.00 0.00 C ATOM 323 O SER A 22 -11.325 1.913 1.514 1.00 0.00 O ATOM 324 CB SER A 22 -11.163 4.909 -0.576 1.00 0.00 C ATOM 325 OG SER A 22 -10.076 5.473 0.145 1.00 0.00 O ATOM 0 H SER A 22 -11.842 4.230 2.424 1.00 0.00 H new ATOM 0 HA SER A 22 -12.784 3.549 -0.213 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.798 4.411 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.845 5.695 -0.901 1.00 0.00 H new ATOM 0 HG SER A 22 -9.263 5.426 -0.400 1.00 0.00 H new ATOM 331 N TYR A 23 -9.906 2.548 -0.029 1.00 0.00 N ATOM 332 CA TYR A 23 -9.015 1.396 0.254 1.00 0.00 C ATOM 333 C TYR A 23 -7.568 1.858 0.226 1.00 0.00 C ATOM 334 O TYR A 23 -7.137 2.581 -0.650 1.00 0.00 O ATOM 335 CB TYR A 23 -9.230 0.302 -0.794 1.00 0.00 C ATOM 336 CG TYR A 23 -9.336 0.929 -2.163 1.00 0.00 C ATOM 337 CD1 TYR A 23 -8.181 1.146 -2.926 1.00 0.00 C ATOM 338 CD2 TYR A 23 -10.588 1.295 -2.671 1.00 0.00 C ATOM 339 CE1 TYR A 23 -8.280 1.727 -4.196 1.00 0.00 C ATOM 340 CE2 TYR A 23 -10.687 1.877 -3.941 1.00 0.00 C ATOM 341 CZ TYR A 23 -9.532 2.093 -4.703 1.00 0.00 C ATOM 342 OH TYR A 23 -9.630 2.665 -5.956 1.00 0.00 O ATOM 0 H TYR A 23 -9.584 3.174 -0.767 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.248 0.993 1.240 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.402 -0.407 -0.770 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -10.137 -0.259 -0.568 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.214 0.865 -2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.478 1.128 -2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.390 1.893 -4.785 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.653 2.159 -4.332 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.570 2.857 -6.155 1.00 0.00 H new ATOM 352 N LEU A 24 -6.829 1.450 1.205 1.00 0.00 N ATOM 353 CA LEU A 24 -5.406 1.851 1.302 1.00 0.00 C ATOM 354 C LEU A 24 -4.512 0.608 1.258 1.00 0.00 C ATOM 355 O LEU A 24 -4.947 -0.489 1.547 1.00 0.00 O ATOM 356 CB LEU A 24 -5.219 2.576 2.630 1.00 0.00 C ATOM 357 CG LEU A 24 -3.729 2.719 2.941 1.00 0.00 C ATOM 358 CD1 LEU A 24 -3.087 3.674 1.934 1.00 0.00 C ATOM 359 CD2 LEU A 24 -3.556 3.278 4.354 1.00 0.00 C ATOM 0 H LEU A 24 -7.155 0.844 1.958 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.134 2.501 0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.686 3.560 2.586 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.714 2.024 3.428 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.248 1.743 2.874 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.025 3.776 2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.211 3.277 0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.567 4.650 2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.494 3.381 4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.037 4.254 4.421 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.014 2.598 5.073 1.00 0.00 H new ATOM 371 N CYS A 25 -3.268 0.770 0.898 1.00 0.00 N ATOM 372 CA CYS A 25 -2.352 -0.405 0.836 1.00 0.00 C ATOM 373 C CYS A 25 -1.176 -0.192 1.793 1.00 0.00 C ATOM 374 O CYS A 25 -0.818 0.924 2.114 1.00 0.00 O ATOM 375 CB CYS A 25 -1.818 -0.567 -0.588 1.00 0.00 C ATOM 376 SG CYS A 25 -3.200 -0.750 -1.744 1.00 0.00 S ATOM 0 H CYS A 25 -2.847 1.664 0.644 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.901 -1.301 1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.216 0.299 -0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.166 -1.439 -0.645 1.00 0.00 H new ATOM 381 N VAL A 26 -0.573 -1.255 2.252 1.00 0.00 N ATOM 382 CA VAL A 26 0.579 -1.113 3.189 1.00 0.00 C ATOM 383 C VAL A 26 1.893 -1.286 2.421 1.00 0.00 C ATOM 384 O VAL A 26 1.938 -1.159 1.213 1.00 0.00 O ATOM 385 CB VAL A 26 0.488 -2.179 4.286 1.00 0.00 C ATOM 386 CG1 VAL A 26 1.117 -1.643 5.573 1.00 0.00 C ATOM 387 CG2 VAL A 26 -0.981 -2.524 4.549 1.00 0.00 C ATOM 0 H VAL A 26 -0.828 -2.215 2.019 1.00 0.00 H new ATOM 0 HA VAL A 26 0.550 -0.122 3.642 1.00 0.00 H new ATOM 0 HB VAL A 26 1.020 -3.073 3.962 1.00 0.00 H new ATOM 0 HG11 VAL A 26 1.052 -2.402 6.353 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.163 -1.398 5.392 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.584 -0.747 5.893 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.043 -3.282 5.330 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.513 -1.629 4.870 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.434 -2.907 3.635 1.00 0.00 H new ATOM 397 N CYS A 27 2.965 -1.569 3.114 1.00 0.00 N ATOM 398 CA CYS A 27 4.274 -1.745 2.424 1.00 0.00 C ATOM 399 C CYS A 27 4.763 -3.186 2.601 1.00 0.00 C ATOM 400 O CYS A 27 4.405 -4.068 1.846 1.00 0.00 O ATOM 401 CB CYS A 27 5.300 -0.779 3.022 1.00 0.00 C ATOM 402 SG CYS A 27 6.939 -1.143 2.346 1.00 0.00 S ATOM 0 H CYS A 27 2.989 -1.685 4.127 1.00 0.00 H new ATOM 0 HA CYS A 27 4.152 -1.535 1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.022 0.250 2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.314 -0.873 4.108 1.00 0.00 H new ATOM 407 N ALA A 28 5.584 -3.435 3.589 1.00 0.00 N ATOM 408 CA ALA A 28 6.092 -4.815 3.801 1.00 0.00 C ATOM 409 C ALA A 28 6.796 -4.899 5.156 1.00 0.00 C ATOM 410 O ALA A 28 6.363 -4.312 6.128 1.00 0.00 O ATOM 411 CB ALA A 28 7.072 -5.167 2.679 1.00 0.00 C ATOM 0 H ALA A 28 5.922 -2.740 4.255 1.00 0.00 H new ATOM 0 HA ALA A 28 5.261 -5.520 3.790 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.449 -6.179 2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.561 -5.109 1.718 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.905 -4.464 2.690 1.00 0.00 H new ATOM 417 N GLU A 29 7.878 -5.623 5.232 1.00 0.00 N ATOM 418 CA GLU A 29 8.606 -5.742 6.522 1.00 0.00 C ATOM 419 C GLU A 29 9.064 -4.356 6.966 1.00 0.00 C ATOM 420 O GLU A 29 8.951 -3.992 8.119 1.00 0.00 O ATOM 421 CB GLU A 29 9.822 -6.647 6.332 1.00 0.00 C ATOM 422 CG GLU A 29 10.448 -6.957 7.693 1.00 0.00 C ATOM 423 CD GLU A 29 10.780 -8.448 7.777 1.00 0.00 C ATOM 424 OE1 GLU A 29 9.928 -9.246 7.423 1.00 0.00 O ATOM 425 OE2 GLU A 29 11.882 -8.766 8.194 1.00 0.00 O ATOM 0 H GLU A 29 8.289 -6.138 4.453 1.00 0.00 H new ATOM 0 HA GLU A 29 7.951 -6.170 7.280 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.526 -7.572 5.837 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.553 -6.160 5.686 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.352 -6.364 7.832 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.760 -6.682 8.492 1.00 0.00 H new ATOM 432 N GLY A 30 9.578 -3.575 6.056 1.00 0.00 N ATOM 433 CA GLY A 30 10.037 -2.211 6.429 1.00 0.00 C ATOM 434 C GLY A 30 10.849 -1.603 5.284 1.00 0.00 C ATOM 435 O GLY A 30 12.063 -1.580 5.316 1.00 0.00 O ATOM 0 H GLY A 30 9.699 -3.823 5.074 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.179 -1.578 6.654 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.645 -2.257 7.333 1.00 0.00 H new ATOM 439 N PHE A 31 10.187 -1.107 4.275 1.00 0.00 N ATOM 440 CA PHE A 31 10.913 -0.497 3.131 1.00 0.00 C ATOM 441 C PHE A 31 10.686 1.017 3.141 1.00 0.00 C ATOM 442 O PHE A 31 10.641 1.640 4.183 1.00 0.00 O ATOM 443 CB PHE A 31 10.382 -1.088 1.824 1.00 0.00 C ATOM 444 CG PHE A 31 10.464 -2.593 1.878 1.00 0.00 C ATOM 445 CD1 PHE A 31 11.442 -3.214 2.664 1.00 0.00 C ATOM 446 CD2 PHE A 31 9.564 -3.368 1.138 1.00 0.00 C ATOM 447 CE1 PHE A 31 11.520 -4.611 2.710 1.00 0.00 C ATOM 448 CE2 PHE A 31 9.641 -4.765 1.184 1.00 0.00 C ATOM 449 CZ PHE A 31 10.619 -5.386 1.970 1.00 0.00 C ATOM 0 H PHE A 31 9.170 -1.099 4.196 1.00 0.00 H new ATOM 0 HA PHE A 31 11.980 -0.705 3.216 1.00 0.00 H new ATOM 0 HB2 PHE A 31 9.350 -0.776 1.665 1.00 0.00 H new ATOM 0 HB3 PHE A 31 10.962 -0.712 0.981 1.00 0.00 H new ATOM 0 HD1 PHE A 31 12.136 -2.615 3.235 1.00 0.00 H new ATOM 0 HD2 PHE A 31 8.810 -2.888 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.275 -5.090 3.316 1.00 0.00 H new ATOM 0 HE2 PHE A 31 8.946 -5.363 0.613 1.00 0.00 H new ATOM 0 HZ PHE A 31 10.678 -6.464 2.006 1.00 0.00 H new ATOM 459 N ALA A 32 10.538 1.615 1.991 1.00 0.00 N ATOM 460 CA ALA A 32 10.309 3.085 1.938 1.00 0.00 C ATOM 461 C ALA A 32 9.035 3.368 1.136 1.00 0.00 C ATOM 462 O ALA A 32 8.935 3.004 -0.019 1.00 0.00 O ATOM 463 CB ALA A 32 11.502 3.764 1.261 1.00 0.00 C ATOM 0 H ALA A 32 10.566 1.148 1.085 1.00 0.00 H new ATOM 0 HA ALA A 32 10.199 3.475 2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.334 4.840 1.222 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.409 3.558 1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.614 3.378 0.248 1.00 0.00 H new ATOM 469 N PRO A 33 8.098 4.007 1.780 1.00 0.00 N ATOM 470 CA PRO A 33 6.831 4.314 1.080 1.00 0.00 C ATOM 471 C PRO A 33 7.109 5.134 -0.183 1.00 0.00 C ATOM 472 O PRO A 33 7.636 6.227 -0.123 1.00 0.00 O ATOM 473 CB PRO A 33 5.997 5.133 2.073 1.00 0.00 C ATOM 474 CG PRO A 33 6.833 5.297 3.360 1.00 0.00 C ATOM 475 CD PRO A 33 8.170 4.578 3.141 1.00 0.00 C ATOM 0 HA PRO A 33 6.312 3.408 0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.747 6.107 1.652 1.00 0.00 H new ATOM 0 HB3 PRO A 33 5.055 4.629 2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.997 6.352 3.578 1.00 0.00 H new ATOM 0 HG3 PRO A 33 6.306 4.873 4.215 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.007 5.271 3.231 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.321 3.797 3.886 1.00 0.00 H new ATOM 483 N ILE A 34 6.755 4.613 -1.327 1.00 0.00 N ATOM 484 CA ILE A 34 6.995 5.360 -2.595 1.00 0.00 C ATOM 485 C ILE A 34 6.444 6.789 -2.466 1.00 0.00 C ATOM 486 O ILE A 34 5.946 7.164 -1.423 1.00 0.00 O ATOM 487 CB ILE A 34 6.296 4.645 -3.752 1.00 0.00 C ATOM 488 CG1 ILE A 34 4.951 4.079 -3.280 1.00 0.00 C ATOM 489 CG2 ILE A 34 7.180 3.501 -4.251 1.00 0.00 C ATOM 490 CD1 ILE A 34 4.193 5.138 -2.475 1.00 0.00 C ATOM 0 H ILE A 34 6.310 3.702 -1.438 1.00 0.00 H new ATOM 0 HA ILE A 34 8.067 5.403 -2.790 1.00 0.00 H new ATOM 0 HB ILE A 34 6.123 5.356 -4.560 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.356 3.768 -4.139 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.115 3.192 -2.667 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.683 2.990 -5.076 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.134 3.901 -4.594 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.354 2.795 -3.439 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.239 4.729 -2.143 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.785 5.428 -1.607 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.015 6.012 -3.101 1.00 0.00 H new ATOM 502 N PRO A 35 6.543 7.545 -3.536 1.00 0.00 N ATOM 503 CA PRO A 35 6.021 8.930 -3.462 1.00 0.00 C ATOM 504 C PRO A 35 4.838 9.116 -4.420 1.00 0.00 C ATOM 505 O PRO A 35 4.062 10.040 -4.284 1.00 0.00 O ATOM 506 CB PRO A 35 7.181 9.833 -3.893 1.00 0.00 C ATOM 507 CG PRO A 35 8.318 8.921 -4.397 1.00 0.00 C ATOM 508 CD PRO A 35 7.889 7.469 -4.152 1.00 0.00 C ATOM 0 HA PRO A 35 5.666 9.165 -2.459 1.00 0.00 H new ATOM 0 HB2 PRO A 35 6.862 10.518 -4.679 1.00 0.00 H new ATOM 0 HB3 PRO A 35 7.522 10.444 -3.057 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.505 9.092 -5.457 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.247 9.140 -3.870 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.861 6.907 -5.085 1.00 0.00 H new ATOM 0 HD3 PRO A 35 8.592 6.959 -3.494 1.00 0.00 H new ATOM 516 N HIS A 36 4.701 8.262 -5.399 1.00 0.00 N ATOM 517 CA HIS A 36 3.576 8.419 -6.368 1.00 0.00 C ATOM 518 C HIS A 36 2.255 7.989 -5.724 1.00 0.00 C ATOM 519 O HIS A 36 1.201 8.467 -6.094 1.00 0.00 O ATOM 520 CB HIS A 36 3.843 7.568 -7.613 1.00 0.00 C ATOM 521 CG HIS A 36 3.679 6.111 -7.281 1.00 0.00 C ATOM 522 ND1 HIS A 36 4.026 5.379 -6.175 1.00 0.00 N flip ATOM 523 CD2 HIS A 36 3.092 5.213 -8.159 1.00 0.00 C flip ATOM 524 CE1 HIS A 36 3.663 4.048 -6.360 1.00 0.00 C flip ATOM 525 NE2 HIS A 36 3.104 4.003 -7.572 1.00 0.00 N flip ATOM 0 H HIS A 36 5.316 7.466 -5.570 1.00 0.00 H new ATOM 0 HA HIS A 36 3.503 9.468 -6.654 1.00 0.00 H new ATOM 0 HB2 HIS A 36 3.154 7.848 -8.410 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.851 7.755 -7.982 1.00 0.00 H new ATOM 0 HD1 HIS A 36 4.481 5.753 -5.342 1.00 0.00 H new ATOM 0 HD2 HIS A 36 2.697 5.443 -9.137 1.00 0.00 H new ATOM 0 HE1 HIS A 36 3.803 3.228 -5.671 1.00 0.00 H new ATOM 533 N GLU A 37 2.302 7.099 -4.767 1.00 0.00 N ATOM 534 CA GLU A 37 1.044 6.639 -4.101 1.00 0.00 C ATOM 535 C GLU A 37 1.272 5.268 -3.460 1.00 0.00 C ATOM 536 O GLU A 37 1.822 4.380 -4.079 1.00 0.00 O ATOM 537 CB GLU A 37 -0.075 6.511 -5.141 1.00 0.00 C ATOM 538 CG GLU A 37 -1.025 7.705 -5.022 1.00 0.00 C ATOM 539 CD GLU A 37 -1.354 8.237 -6.418 1.00 0.00 C ATOM 540 OE1 GLU A 37 -1.670 7.432 -7.278 1.00 0.00 O ATOM 541 OE2 GLU A 37 -1.285 9.441 -6.602 1.00 0.00 O ATOM 0 H GLU A 37 3.158 6.669 -4.416 1.00 0.00 H new ATOM 0 HA GLU A 37 0.763 7.366 -3.339 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.350 6.470 -6.144 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.623 5.581 -4.988 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -1.940 7.406 -4.510 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.566 8.490 -4.421 1.00 0.00 H new ATOM 548 N PRO A 38 0.825 5.135 -2.240 1.00 0.00 N ATOM 549 CA PRO A 38 0.995 3.829 -1.567 1.00 0.00 C ATOM 550 C PRO A 38 0.484 2.725 -2.494 1.00 0.00 C ATOM 551 O PRO A 38 0.000 3.009 -3.565 1.00 0.00 O ATOM 552 CB PRO A 38 0.145 3.902 -0.294 1.00 0.00 C ATOM 553 CG PRO A 38 -0.523 5.293 -0.261 1.00 0.00 C ATOM 554 CD PRO A 38 -0.069 6.059 -1.511 1.00 0.00 C ATOM 0 HA PRO A 38 2.036 3.612 -1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.609 3.115 -0.291 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.765 3.753 0.590 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.609 5.196 -0.246 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.238 5.832 0.642 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.922 6.346 -2.126 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.452 6.977 -1.240 1.00 0.00 H new ATOM 562 N HIS A 39 0.593 1.482 -2.083 1.00 0.00 N ATOM 563 CA HIS A 39 0.124 0.329 -2.927 1.00 0.00 C ATOM 564 C HIS A 39 1.292 -0.215 -3.756 1.00 0.00 C ATOM 565 O HIS A 39 1.112 -0.733 -4.840 1.00 0.00 O ATOM 566 CB HIS A 39 -1.053 0.749 -3.838 1.00 0.00 C ATOM 567 CG HIS A 39 -0.576 1.217 -5.198 1.00 0.00 C ATOM 568 ND1 HIS A 39 0.639 1.683 -5.645 1.00 0.00 N flip ATOM 569 CD2 HIS A 39 -1.424 1.271 -6.293 1.00 0.00 C flip ATOM 570 CE1 HIS A 39 0.546 2.021 -6.991 1.00 0.00 C flip ATOM 571 NE2 HIS A 39 -0.717 1.755 -7.331 1.00 0.00 N flip ATOM 0 H HIS A 39 0.993 1.212 -1.185 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.238 -0.461 -2.269 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -1.734 -0.093 -3.962 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.618 1.548 -3.357 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.463 0.978 -6.310 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.327 2.414 -7.625 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.100 1.901 -8.265 1.00 0.00 H new ATOM 579 N ARG A 40 2.488 -0.105 -3.247 1.00 0.00 N ATOM 580 CA ARG A 40 3.672 -0.618 -3.992 1.00 0.00 C ATOM 581 C ARG A 40 4.879 -0.639 -3.054 1.00 0.00 C ATOM 582 O ARG A 40 5.413 -1.681 -2.731 1.00 0.00 O ATOM 583 CB ARG A 40 3.969 0.294 -5.184 1.00 0.00 C ATOM 584 CG ARG A 40 3.946 -0.530 -6.473 1.00 0.00 C ATOM 585 CD ARG A 40 3.413 0.329 -7.622 1.00 0.00 C ATOM 586 NE ARG A 40 3.772 -0.301 -8.926 1.00 0.00 N ATOM 587 CZ ARG A 40 4.923 -0.902 -9.069 1.00 0.00 C ATOM 588 NH1 ARG A 40 6.032 -0.232 -8.910 1.00 0.00 N ATOM 589 NH2 ARG A 40 4.964 -2.172 -9.371 1.00 0.00 N ATOM 0 H ARG A 40 2.697 0.320 -2.344 1.00 0.00 H new ATOM 0 HA ARG A 40 3.467 -1.625 -4.355 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.230 1.093 -5.237 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.943 0.768 -5.060 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.949 -0.886 -6.707 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.318 -1.411 -6.342 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.331 0.431 -7.542 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.833 1.333 -7.564 1.00 0.00 H new ATOM 0 HE ARG A 40 3.117 -0.262 -9.707 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.999 0.760 -8.674 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.931 -0.700 -9.021 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.097 -2.695 -9.495 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.863 -2.641 -9.483 1.00 0.00 H new ATOM 603 N CYS A 41 5.301 0.510 -2.609 1.00 0.00 N ATOM 604 CA CYS A 41 6.465 0.575 -1.683 1.00 0.00 C ATOM 605 C CYS A 41 7.725 0.081 -2.394 1.00 0.00 C ATOM 606 O CYS A 41 7.660 -0.563 -3.422 1.00 0.00 O ATOM 607 CB CYS A 41 6.195 -0.304 -0.461 1.00 0.00 C ATOM 608 SG CYS A 41 7.206 0.267 0.926 1.00 0.00 S ATOM 0 H CYS A 41 4.888 1.412 -2.848 1.00 0.00 H new ATOM 0 HA CYS A 41 6.612 1.608 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.138 -0.263 -0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.426 -1.344 -0.690 1.00 0.00 H new ATOM 613 N GLN A 42 8.870 0.373 -1.844 1.00 0.00 N ATOM 614 CA GLN A 42 10.142 -0.078 -2.472 1.00 0.00 C ATOM 615 C GLN A 42 10.930 -0.907 -1.454 1.00 0.00 C ATOM 616 O GLN A 42 10.368 -1.701 -0.727 1.00 0.00 O ATOM 617 CB GLN A 42 10.957 1.144 -2.905 1.00 0.00 C ATOM 618 CG GLN A 42 11.330 1.977 -1.677 1.00 0.00 C ATOM 619 CD GLN A 42 11.685 3.398 -2.118 1.00 0.00 C ATOM 620 OE1 GLN A 42 12.740 3.627 -2.678 1.00 0.00 O ATOM 621 NE2 GLN A 42 10.845 4.369 -1.888 1.00 0.00 N ATOM 0 H GLN A 42 8.980 0.907 -0.982 1.00 0.00 H new ATOM 0 HA GLN A 42 9.932 -0.689 -3.350 1.00 0.00 H new ATOM 0 HB2 GLN A 42 11.859 0.825 -3.428 1.00 0.00 H new ATOM 0 HB3 GLN A 42 10.380 1.749 -3.605 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.498 2.000 -0.973 1.00 0.00 H new ATOM 0 HG3 GLN A 42 12.175 1.523 -1.159 1.00 0.00 H new ATOM 0 HE21 GLN A 42 9.960 4.177 -1.418 1.00 0.00 H new ATOM 0 HE22 GLN A 42 11.073 5.320 -2.178 1.00 0.00 H new ATOM 630 N MET A 43 12.222 -0.737 -1.393 1.00 0.00 N ATOM 631 CA MET A 43 13.028 -1.521 -0.414 1.00 0.00 C ATOM 632 C MET A 43 14.194 -0.669 0.090 1.00 0.00 C ATOM 633 O MET A 43 15.113 -0.361 -0.643 1.00 0.00 O ATOM 634 CB MET A 43 13.575 -2.782 -1.089 1.00 0.00 C ATOM 635 CG MET A 43 14.507 -3.514 -0.123 1.00 0.00 C ATOM 636 SD MET A 43 15.469 -4.751 -1.029 1.00 0.00 S ATOM 637 CE MET A 43 17.026 -3.830 -1.091 1.00 0.00 C ATOM 0 H MET A 43 12.754 -0.091 -1.977 1.00 0.00 H new ATOM 0 HA MET A 43 12.395 -1.805 0.426 1.00 0.00 H new ATOM 0 HB2 MET A 43 12.754 -3.435 -1.384 1.00 0.00 H new ATOM 0 HB3 MET A 43 14.113 -2.516 -1.999 1.00 0.00 H new ATOM 0 HG2 MET A 43 15.175 -2.803 0.363 1.00 0.00 H new ATOM 0 HG3 MET A 43 13.927 -3.995 0.664 1.00 0.00 H new ATOM 0 HE1 MET A 43 17.777 -4.419 -1.617 1.00 0.00 H new ATOM 0 HE2 MET A 43 16.871 -2.888 -1.616 1.00 0.00 H new ATOM 0 HE3 MET A 43 17.370 -3.627 -0.077 1.00 0.00 H new ATOM 647 N PHE A 44 14.165 -0.288 1.339 1.00 0.00 N ATOM 648 CA PHE A 44 15.270 0.544 1.895 1.00 0.00 C ATOM 649 C PHE A 44 16.615 -0.006 1.416 1.00 0.00 C ATOM 650 O PHE A 44 17.243 0.648 0.601 1.00 0.00 O ATOM 651 CB PHE A 44 15.217 0.501 3.424 1.00 0.00 C ATOM 652 CG PHE A 44 15.171 1.909 3.968 1.00 0.00 C ATOM 653 CD1 PHE A 44 16.357 2.637 4.123 1.00 0.00 C ATOM 654 CD2 PHE A 44 13.945 2.485 4.318 1.00 0.00 C ATOM 655 CE1 PHE A 44 16.315 3.942 4.628 1.00 0.00 C ATOM 656 CE2 PHE A 44 13.903 3.791 4.822 1.00 0.00 C ATOM 657 CZ PHE A 44 15.089 4.519 4.977 1.00 0.00 C ATOM 658 OXT PHE A 44 16.994 -1.073 1.872 1.00 0.00 O ATOM 0 H PHE A 44 13.422 -0.518 1.999 1.00 0.00 H new ATOM 0 HA PHE A 44 15.158 1.573 1.554 1.00 0.00 H new ATOM 0 HB2 PHE A 44 14.339 -0.056 3.752 1.00 0.00 H new ATOM 0 HB3 PHE A 44 16.090 -0.022 3.814 1.00 0.00 H new ATOM 0 HD1 PHE A 44 17.303 2.192 3.853 1.00 0.00 H new ATOM 0 HD2 PHE A 44 13.031 1.922 4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 44 17.230 4.504 4.748 1.00 0.00 H new ATOM 0 HE2 PHE A 44 12.957 4.236 5.091 1.00 0.00 H new ATOM 0 HZ PHE A 44 15.057 5.526 5.366 1.00 0.00 H new