USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 15 HIS : +bothHN:sc= -0.285 K(o=-0.011,f=-4.2) USER MOD Set 1.2: A 25 GLN : amide:sc= 0.274 K(o=-0.011,f=-0.66) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 171:sc= -2.08! (180deg=-2.38!) USER MOD Single : A 13 LYS NZ :NH3+ -176:sc= 0.998 (180deg=0.955) USER MOD Single : A 14 THR OG1 : rot -51:sc= 0.843 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.03! C(o=-2!,f=-5.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.206 4.974 -4.439 1.00 0.00 N ATOM 76 CA PRO A 6 3.951 5.466 -5.026 1.00 0.00 C ATOM 77 C PRO A 6 2.840 4.440 -5.252 1.00 0.00 C ATOM 78 O PRO A 6 1.739 4.797 -5.670 1.00 0.00 O ATOM 79 CB PRO A 6 4.404 6.040 -6.371 1.00 0.00 C ATOM 80 CG PRO A 6 5.475 5.040 -6.809 1.00 0.00 C ATOM 81 CD PRO A 6 6.197 4.731 -5.496 1.00 0.00 C ATOM 0 HA PRO A 6 3.483 6.164 -4.332 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.583 6.096 -7.086 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.806 7.048 -6.268 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.038 4.145 -7.252 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.149 5.467 -7.552 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.549 3.700 -5.475 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.071 5.369 -5.369 1.00 0.00 H new ATOM 89 N ILE A 7 3.106 3.193 -4.872 1.00 0.00 N ATOM 90 CA ILE A 7 2.175 2.065 -5.016 1.00 0.00 C ATOM 91 C ILE A 7 1.275 1.941 -3.785 1.00 0.00 C ATOM 92 O ILE A 7 0.146 1.473 -3.923 1.00 0.00 O ATOM 93 CB ILE A 7 3.013 0.821 -5.324 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.494 0.023 -6.522 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.072 -0.193 -4.181 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.344 0.809 -7.826 1.00 0.00 C ATOM 0 H ILE A 7 3.993 2.927 -4.445 1.00 0.00 H new ATOM 0 HA ILE A 7 1.478 2.213 -5.841 1.00 0.00 H new ATOM 0 HB ILE A 7 3.995 1.252 -5.516 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.170 -0.813 -6.699 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.524 -0.401 -6.261 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.685 -1.043 -4.480 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.509 0.277 -3.300 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.064 -0.536 -3.947 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.970 0.148 -8.608 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.642 1.629 -7.678 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.313 1.210 -8.123 1.00 0.00 H new ATOM 108 N CYS A 8 1.746 2.394 -2.626 1.00 0.00 N ATOM 109 CA CYS A 8 1.001 2.347 -1.359 1.00 0.00 C ATOM 110 C CYS A 8 -0.416 2.887 -1.567 1.00 0.00 C ATOM 111 O CYS A 8 -0.652 4.088 -1.684 1.00 0.00 O ATOM 112 CB CYS A 8 1.761 3.194 -0.336 1.00 0.00 C ATOM 113 SG CYS A 8 3.428 2.543 0.050 1.00 0.00 S ATOM 0 H CYS A 8 2.672 2.812 -2.533 1.00 0.00 H new ATOM 0 HA CYS A 8 0.916 1.321 -0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.855 4.211 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.179 3.249 0.584 1.00 0.00 H new ATOM 119 N ASN A 9 -1.325 1.922 -1.458 1.00 0.00 N ATOM 120 CA ASN A 9 -2.787 1.961 -1.608 1.00 0.00 C ATOM 121 C ASN A 9 -3.365 1.668 -2.994 1.00 0.00 C ATOM 122 O ASN A 9 -4.584 1.675 -3.160 1.00 0.00 O ATOM 123 CB ASN A 9 -3.440 3.256 -1.122 1.00 0.00 C ATOM 124 CG ASN A 9 -3.561 3.266 0.403 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.373 2.557 0.995 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.633 3.963 1.052 1.00 0.00 N ATOM 0 H ASN A 9 -1.021 0.974 -1.235 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.040 1.122 -0.959 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.849 4.111 -1.450 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.428 3.360 -1.570 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.581 3.919 2.070 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.974 4.542 0.532 1.00 0.00 H new ATOM 133 N LYS A 10 -2.527 1.180 -3.906 1.00 0.00 N ATOM 134 CA LYS A 10 -2.920 0.830 -5.278 1.00 0.00 C ATOM 135 C LYS A 10 -3.889 -0.336 -5.068 1.00 0.00 C ATOM 136 O LYS A 10 -3.498 -1.340 -4.476 1.00 0.00 O ATOM 137 CB LYS A 10 -1.685 0.503 -6.120 1.00 0.00 C ATOM 138 CG LYS A 10 -1.633 -0.749 -6.997 1.00 0.00 C ATOM 139 CD LYS A 10 -2.383 -0.667 -8.329 1.00 0.00 C ATOM 140 CE LYS A 10 -2.105 -1.856 -9.251 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.481 -3.156 -8.676 1.00 0.00 N ATOM 0 H LYS A 10 -1.539 1.012 -3.714 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.399 1.630 -5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.510 1.357 -6.774 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.839 0.447 -5.435 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.588 -0.980 -7.205 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.037 -1.585 -6.426 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.454 -0.610 -8.133 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.103 0.254 -8.840 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.647 -1.713 -10.186 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.043 -1.872 -9.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.408 -3.893 -9.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.842 -3.385 -7.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.459 -3.111 -8.326 1.00 0.00 H new ATOM 155 N PRO A 11 -5.059 -0.281 -5.696 1.00 0.00 N ATOM 156 CA PRO A 11 -6.057 -1.348 -5.534 1.00 0.00 C ATOM 157 C PRO A 11 -5.621 -2.565 -6.353 1.00 0.00 C ATOM 158 O PRO A 11 -5.152 -2.470 -7.486 1.00 0.00 O ATOM 159 CB PRO A 11 -7.348 -0.762 -6.108 1.00 0.00 C ATOM 160 CG PRO A 11 -7.196 0.741 -5.866 1.00 0.00 C ATOM 161 CD PRO A 11 -5.699 0.991 -6.065 1.00 0.00 C ATOM 0 HA PRO A 11 -6.179 -1.666 -4.499 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.455 -0.989 -7.169 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.229 -1.162 -5.606 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.796 1.322 -6.567 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.519 1.020 -4.863 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.476 1.262 -7.097 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.347 1.809 -5.437 1.00 0.00 H new ATOM 169 N CYS A 12 -5.611 -3.675 -5.618 1.00 0.00 N ATOM 170 CA CYS A 12 -5.211 -4.992 -6.133 1.00 0.00 C ATOM 171 C CYS A 12 -5.564 -6.215 -5.283 1.00 0.00 C ATOM 172 O CYS A 12 -6.152 -6.115 -4.207 1.00 0.00 O ATOM 173 CB CYS A 12 -3.685 -4.917 -6.218 1.00 0.00 C ATOM 174 SG CYS A 12 -2.837 -4.234 -4.747 1.00 0.00 S ATOM 0 H CYS A 12 -5.883 -3.690 -4.635 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.753 -5.152 -7.065 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.301 -5.920 -6.402 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.418 -4.309 -7.083 1.00 0.00 H new ATOM 180 N LYS A 13 -5.104 -7.365 -5.768 1.00 0.00 N ATOM 181 CA LYS A 13 -5.305 -8.666 -5.113 1.00 0.00 C ATOM 182 C LYS A 13 -4.087 -9.526 -4.767 1.00 0.00 C ATOM 183 O LYS A 13 -4.070 -10.167 -3.718 1.00 0.00 O ATOM 184 CB LYS A 13 -6.546 -9.444 -5.556 1.00 0.00 C ATOM 185 CG LYS A 13 -7.640 -9.345 -4.492 1.00 0.00 C ATOM 186 CD LYS A 13 -7.231 -9.845 -3.105 1.00 0.00 C ATOM 187 CE LYS A 13 -6.562 -8.762 -2.255 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.526 -9.300 -1.363 1.00 0.00 N ATOM 0 H LYS A 13 -4.574 -7.427 -6.637 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.543 -8.302 -4.114 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.913 -9.049 -6.503 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.287 -10.489 -5.726 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.955 -8.305 -4.410 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.507 -9.915 -4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.113 -10.216 -2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.548 -10.687 -3.215 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.118 -8.014 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.320 -8.254 -1.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.154 -8.536 -0.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.937 -10.043 -0.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.753 -9.702 -1.931 1.00 0.00 H new ATOM 202 N THR A 14 -3.014 -9.357 -5.535 1.00 0.00 N ATOM 203 CA THR A 14 -1.728 -10.056 -5.394 1.00 0.00 C ATOM 204 C THR A 14 -0.629 -9.084 -4.959 1.00 0.00 C ATOM 205 O THR A 14 -0.742 -7.878 -5.175 1.00 0.00 O ATOM 206 CB THR A 14 -1.229 -10.749 -6.663 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.964 -9.836 -7.732 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.093 -11.946 -7.066 1.00 0.00 C ATOM 0 H THR A 14 -3.012 -8.697 -6.313 1.00 0.00 H new ATOM 0 HA THR A 14 -1.926 -10.823 -4.646 1.00 0.00 H new ATOM 0 HB THR A 14 -0.257 -11.175 -6.414 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.743 -9.257 -7.868 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.690 -12.397 -7.973 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.091 -12.683 -6.263 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.114 -11.612 -7.250 1.00 0.00 H new ATOM 216 N HIS A 15 0.558 -9.612 -4.675 1.00 0.00 N ATOM 217 CA HIS A 15 1.696 -8.772 -4.274 1.00 0.00 C ATOM 218 C HIS A 15 2.368 -8.367 -5.588 1.00 0.00 C ATOM 219 O HIS A 15 3.076 -7.363 -5.660 1.00 0.00 O ATOM 220 CB HIS A 15 2.655 -9.518 -3.345 1.00 0.00 C ATOM 221 CG HIS A 15 3.923 -10.086 -3.987 1.00 0.00 C ATOM 222 ND1 HIS A 15 5.013 -9.418 -4.358 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.943 -11.254 -4.620 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.673 -10.158 -5.243 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.971 -11.266 -5.465 1.00 0.00 N ATOM 0 H HIS A 15 0.762 -10.611 -4.713 1.00 0.00 H new ATOM 0 HA HIS A 15 1.376 -7.902 -3.700 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.952 -8.840 -2.545 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.110 -10.340 -2.880 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.293 -8.497 -4.021 1.00 0.00 H new ATOM 0 HD2 HIS A 15 3.240 -12.061 -4.473 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.617 -9.904 -5.703 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.181 -11.989 -6.153 1.00 0.00 H new ATOM 234 N ASP A 16 2.217 -9.241 -6.580 1.00 0.00 N ATOM 235 CA ASP A 16 2.772 -9.164 -7.938 1.00 0.00 C ATOM 236 C ASP A 16 2.152 -7.922 -8.578 1.00 0.00 C ATOM 237 O ASP A 16 2.867 -7.149 -9.215 1.00 0.00 O ATOM 238 CB ASP A 16 2.373 -10.483 -8.602 1.00 0.00 C ATOM 239 CG ASP A 16 2.981 -11.675 -7.860 1.00 0.00 C ATOM 240 OD1 ASP A 16 2.341 -12.138 -6.891 1.00 0.00 O ATOM 241 OD2 ASP A 16 4.198 -11.910 -8.026 1.00 0.00 O ATOM 0 H ASP A 16 1.662 -10.087 -6.450 1.00 0.00 H new ATOM 0 HA ASP A 16 3.854 -9.058 -8.012 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.287 -10.574 -8.615 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.706 -10.487 -9.640 1.00 0.00 H new ATOM 247 N ASP A 17 0.953 -7.553 -8.136 1.00 0.00 N ATOM 248 CA ASP A 17 0.162 -6.386 -8.552 1.00 0.00 C ATOM 249 C ASP A 17 0.810 -5.075 -8.101 1.00 0.00 C ATOM 250 O ASP A 17 0.358 -3.991 -8.467 1.00 0.00 O ATOM 251 CB ASP A 17 -1.157 -6.442 -7.778 1.00 0.00 C ATOM 252 CG ASP A 17 -2.439 -6.914 -8.465 1.00 0.00 C ATOM 253 OD1 ASP A 17 -3.003 -6.072 -9.198 1.00 0.00 O ATOM 254 OD2 ASP A 17 -3.031 -7.881 -7.939 1.00 0.00 O ATOM 0 H ASP A 17 0.468 -8.099 -7.424 1.00 0.00 H new ATOM 0 HA ASP A 17 0.062 -6.412 -9.637 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.997 -7.089 -6.915 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.348 -5.440 -7.394 1.00 0.00 H new ATOM 260 N CYS A 18 1.720 -5.199 -7.138 1.00 0.00 N ATOM 261 CA CYS A 18 2.487 -4.101 -6.533 1.00 0.00 C ATOM 262 C CYS A 18 3.869 -3.876 -7.151 1.00 0.00 C ATOM 263 O CYS A 18 4.371 -2.757 -7.073 1.00 0.00 O ATOM 264 CB CYS A 18 2.684 -4.369 -5.038 1.00 0.00 C ATOM 265 SG CYS A 18 1.116 -4.599 -4.123 1.00 0.00 S ATOM 0 H CYS A 18 1.957 -6.106 -6.737 1.00 0.00 H new ATOM 0 HA CYS A 18 1.897 -3.204 -6.719 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.301 -5.259 -4.915 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.234 -3.537 -4.597 1.00 0.00 H new ATOM 271 N SER A 19 4.404 -4.895 -7.819 1.00 0.00 N ATOM 272 CA SER A 19 5.691 -4.993 -8.524 1.00 0.00 C ATOM 273 C SER A 19 6.750 -3.895 -8.641 1.00 0.00 C ATOM 274 O SER A 19 7.887 -4.115 -8.225 1.00 0.00 O ATOM 275 CB SER A 19 5.380 -5.445 -9.952 1.00 0.00 C ATOM 276 OG SER A 19 4.484 -4.520 -10.573 1.00 0.00 O ATOM 0 H SER A 19 3.892 -5.774 -7.891 1.00 0.00 H new ATOM 0 HA SER A 19 6.205 -5.644 -7.817 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.302 -5.514 -10.529 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.937 -6.441 -9.939 1.00 0.00 H new ATOM 0 HG SER A 19 4.291 -4.815 -11.487 1.00 0.00 H new ATOM 282 N GLY A 20 6.334 -2.693 -9.030 1.00 0.00 N ATOM 283 CA GLY A 20 7.235 -1.544 -9.197 1.00 0.00 C ATOM 284 C GLY A 20 7.645 -0.942 -7.853 1.00 0.00 C ATOM 285 O GLY A 20 8.622 -0.201 -7.756 1.00 0.00 O ATOM 0 H GLY A 20 5.359 -2.482 -9.241 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.126 -1.857 -9.742 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.743 -0.782 -9.802 1.00 0.00 H new ATOM 289 N ALA A 21 6.902 -1.340 -6.825 1.00 0.00 N ATOM 290 CA ALA A 21 7.067 -0.949 -5.417 1.00 0.00 C ATOM 291 C ALA A 21 8.373 -1.525 -4.865 1.00 0.00 C ATOM 292 O ALA A 21 8.870 -2.565 -5.293 1.00 0.00 O ATOM 293 CB ALA A 21 5.949 -1.632 -4.626 1.00 0.00 C ATOM 0 H ALA A 21 6.120 -1.983 -6.953 1.00 0.00 H new ATOM 0 HA ALA A 21 7.056 0.138 -5.337 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.035 -1.367 -3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.982 -1.303 -5.005 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.033 -2.713 -4.737 1.00 0.00 H new ATOM 299 N TRP A 22 8.635 -1.013 -3.666 1.00 0.00 N ATOM 300 CA TRP A 22 9.797 -1.324 -2.819 1.00 0.00 C ATOM 301 C TRP A 22 9.418 -1.495 -1.346 1.00 0.00 C ATOM 302 O TRP A 22 9.800 -2.475 -0.711 1.00 0.00 O ATOM 303 CB TRP A 22 10.868 -0.239 -2.943 1.00 0.00 C ATOM 304 CG TRP A 22 10.329 1.191 -3.007 1.00 0.00 C ATOM 305 CD1 TRP A 22 10.033 1.809 -4.147 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.492 2.183 -2.047 1.00 0.00 C ATOM 307 NE1 TRP A 22 10.060 3.128 -3.981 1.00 0.00 N ATOM 308 CE2 TRP A 22 10.406 3.393 -2.725 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.750 2.166 -0.682 1.00 0.00 C ATOM 310 CZ2 TRP A 22 10.715 4.577 -2.065 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.989 3.359 -0.008 1.00 0.00 C ATOM 312 CH2 TRP A 22 11.060 4.551 -0.719 1.00 0.00 C ATOM 0 H TRP A 22 8.013 -0.333 -3.230 1.00 0.00 H new ATOM 0 HA TRP A 22 10.193 -2.274 -3.178 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.546 -0.319 -2.093 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.457 -0.431 -3.840 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.803 1.310 -5.077 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.850 3.822 -4.699 1.00 0.00 H new ATOM 0 HE3 TRP A 22 10.765 1.229 -0.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 10.687 5.516 -2.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.119 3.359 1.064 1.00 0.00 H new ATOM 0 HH2 TRP A 22 11.383 5.456 -0.226 1.00 0.00 H new ATOM 323 N PHE A 23 8.398 -0.738 -0.951 1.00 0.00 N ATOM 324 CA PHE A 23 7.826 -0.688 0.403 1.00 0.00 C ATOM 325 C PHE A 23 6.492 -1.438 0.413 1.00 0.00 C ATOM 326 O PHE A 23 6.358 -2.485 1.045 1.00 0.00 O ATOM 327 CB PHE A 23 7.655 0.809 0.666 1.00 0.00 C ATOM 328 CG PHE A 23 7.260 1.137 2.108 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.003 0.648 3.176 1.00 0.00 C ATOM 330 CD2 PHE A 23 6.029 1.743 2.325 1.00 0.00 C ATOM 331 CE1 PHE A 23 7.492 0.734 4.465 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.516 1.825 3.614 1.00 0.00 C ATOM 333 CZ PHE A 23 6.250 1.321 4.682 1.00 0.00 C ATOM 0 H PHE A 23 7.919 -0.108 -1.595 1.00 0.00 H new ATOM 0 HA PHE A 23 8.441 -1.158 1.170 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.588 1.320 0.429 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.895 1.203 -0.009 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.972 0.204 3.005 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.472 2.150 1.494 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.059 0.345 5.298 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.551 2.278 3.786 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.854 1.386 5.685 1.00 0.00 H new ATOM 343 N CYS A 24 5.552 -0.969 -0.401 1.00 0.00 N ATOM 344 CA CYS A 24 4.204 -1.537 -0.545 1.00 0.00 C ATOM 345 C CYS A 24 4.065 -2.655 -1.581 1.00 0.00 C ATOM 346 O CYS A 24 3.034 -2.837 -2.227 1.00 0.00 O ATOM 347 CB CYS A 24 3.163 -0.426 -0.693 1.00 0.00 C ATOM 348 SG CYS A 24 3.083 0.666 0.773 1.00 0.00 S ATOM 0 H CYS A 24 5.706 -0.158 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 24 4.003 -2.065 0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.398 0.172 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.183 -0.872 -0.863 1.00 0.00 H new ATOM 354 N GLN A 25 4.974 -3.613 -1.418 1.00 0.00 N ATOM 355 CA GLN A 25 5.087 -4.804 -2.272 1.00 0.00 C ATOM 356 C GLN A 25 4.136 -5.986 -2.076 1.00 0.00 C ATOM 357 O GLN A 25 4.253 -7.001 -2.760 1.00 0.00 O ATOM 358 CB GLN A 25 6.549 -5.256 -2.303 1.00 0.00 C ATOM 359 CG GLN A 25 7.185 -4.790 -3.614 1.00 0.00 C ATOM 360 CD GLN A 25 7.287 -5.875 -4.687 1.00 0.00 C ATOM 361 OE1 GLN A 25 6.584 -6.884 -4.730 1.00 0.00 O ATOM 362 NE2 GLN A 25 8.174 -5.597 -5.639 1.00 0.00 N ATOM 0 H GLN A 25 5.671 -3.587 -0.673 1.00 0.00 H new ATOM 0 HA GLN A 25 4.728 -4.443 -3.236 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.090 -4.840 -1.453 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.610 -6.341 -2.220 1.00 0.00 H new ATOM 0 HG2 GLN A 25 6.603 -3.958 -4.010 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.184 -4.409 -3.404 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.743 -4.753 -5.575 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.285 -6.228 -6.432 1.00 0.00 H new ATOM 371 N ALA A 26 3.185 -5.835 -1.157 1.00 0.00 N ATOM 372 CA ALA A 26 2.182 -6.863 -0.844 1.00 0.00 C ATOM 373 C ALA A 26 0.792 -6.225 -0.865 1.00 0.00 C ATOM 374 O ALA A 26 0.568 -5.144 -0.319 1.00 0.00 O ATOM 375 CB ALA A 26 2.357 -7.433 0.564 1.00 0.00 C ATOM 0 H ALA A 26 3.084 -4.987 -0.599 1.00 0.00 H new ATOM 0 HA ALA A 26 2.301 -7.655 -1.583 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.593 -8.188 0.748 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.344 -7.886 0.653 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.259 -6.631 1.296 1.00 0.00 H new ATOM 381 N CYS A 27 -0.149 -6.935 -1.479 1.00 0.00 N ATOM 382 CA CYS A 27 -1.520 -6.410 -1.538 1.00 0.00 C ATOM 383 C CYS A 27 -2.318 -7.103 -0.431 1.00 0.00 C ATOM 384 O CYS A 27 -2.661 -8.282 -0.508 1.00 0.00 O ATOM 385 CB CYS A 27 -2.112 -6.564 -2.941 1.00 0.00 C ATOM 386 SG CYS A 27 -3.469 -5.359 -3.166 1.00 0.00 S ATOM 0 H CYS A 27 -0.004 -7.839 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.549 -5.335 -1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.340 -6.403 -3.693 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.485 -7.579 -3.080 1.00 0.00 H new ATOM 392 N TRP A 28 -2.794 -6.247 0.468 1.00 0.00 N ATOM 393 CA TRP A 28 -3.567 -6.647 1.652 1.00 0.00 C ATOM 394 C TRP A 28 -4.980 -7.111 1.293 1.00 0.00 C ATOM 395 O TRP A 28 -5.530 -6.860 0.222 1.00 0.00 O ATOM 396 CB TRP A 28 -3.541 -5.598 2.767 1.00 0.00 C ATOM 397 CG TRP A 28 -2.128 -5.294 3.271 1.00 0.00 C ATOM 398 CD1 TRP A 28 -1.032 -5.245 2.519 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.697 -5.267 4.592 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.057 -5.316 3.281 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.308 -5.310 4.559 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.322 -4.990 5.802 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.450 -5.104 5.707 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.571 -4.776 6.952 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.181 -4.809 6.909 1.00 0.00 C ATOM 0 H TRP A 28 -2.654 -5.239 0.398 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.060 -7.518 2.068 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.996 -4.677 2.402 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.151 -5.947 3.601 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.026 -5.160 1.442 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.017 -5.367 2.939 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.400 -4.941 5.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.527 -5.173 5.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.072 -4.582 7.889 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.399 -4.608 7.797 1.00 0.00 H new ATOM 416 N ASN A 29 -5.359 -8.102 2.097 1.00 0.00 N ATOM 417 CA ASN A 29 -6.620 -8.858 2.094 1.00 0.00 C ATOM 418 C ASN A 29 -7.911 -8.038 2.131 1.00 0.00 C ATOM 419 O ASN A 29 -8.416 -7.701 1.061 1.00 0.00 O ATOM 420 CB ASN A 29 -6.516 -9.918 3.192 1.00 0.00 C ATOM 421 CG ASN A 29 -6.263 -9.317 4.576 1.00 0.00 C ATOM 422 OD1 ASN A 29 -5.688 -8.245 4.756 1.00 0.00 O ATOM 423 ND2 ASN A 29 -6.731 -9.974 5.632 1.00 0.00 N ATOM 0 H ASN A 29 -4.738 -8.430 2.837 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.727 -9.328 1.116 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.437 -10.500 3.217 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.709 -10.609 2.948 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.610 -9.587 6.568 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.211 -10.865 5.507 1.00 0.00 H new ATOM 430 N SER A 30 -8.331 -7.576 3.305 1.00 0.00 N ATOM 431 CA SER A 30 -9.549 -6.777 3.507 1.00 0.00 C ATOM 432 C SER A 30 -9.466 -5.379 2.892 1.00 0.00 C ATOM 433 O SER A 30 -10.403 -4.892 2.260 1.00 0.00 O ATOM 434 CB SER A 30 -9.798 -6.609 5.007 1.00 0.00 C ATOM 435 OG SER A 30 -8.626 -6.047 5.604 1.00 0.00 O ATOM 0 H SER A 30 -7.822 -7.749 4.172 1.00 0.00 H new ATOM 0 HA SER A 30 -10.357 -7.316 3.012 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.657 -5.961 5.178 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.030 -7.572 5.462 1.00 0.00 H new ATOM 0 HG SER A 30 -8.772 -5.932 6.566 1.00 0.00 H new ATOM 441 N ALA A 31 -8.230 -4.888 2.878 1.00 0.00 N ATOM 442 CA ALA A 31 -7.858 -3.568 2.348 1.00 0.00 C ATOM 443 C ALA A 31 -7.741 -3.550 0.824 1.00 0.00 C ATOM 444 O ALA A 31 -8.052 -2.539 0.195 1.00 0.00 O ATOM 445 CB ALA A 31 -6.480 -3.249 2.934 1.00 0.00 C ATOM 0 H ALA A 31 -7.433 -5.408 3.244 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.629 -2.846 2.618 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.148 -2.275 2.575 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.542 -3.232 4.022 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.767 -4.012 2.623 1.00 0.00 H new ATOM 451 N ARG A 32 -7.437 -4.710 0.249 1.00 0.00 N ATOM 452 CA ARG A 32 -7.256 -4.957 -1.189 1.00 0.00 C ATOM 453 C ARG A 32 -6.502 -3.853 -1.935 1.00 0.00 C ATOM 454 O ARG A 32 -6.884 -3.368 -2.998 1.00 0.00 O ATOM 455 CB ARG A 32 -8.487 -5.584 -1.847 1.00 0.00 C ATOM 456 CG ARG A 32 -9.858 -4.912 -1.761 1.00 0.00 C ATOM 457 CD ARG A 32 -10.043 -3.762 -2.753 1.00 0.00 C ATOM 458 NE ARG A 32 -9.641 -2.519 -2.078 1.00 0.00 N ATOM 459 CZ ARG A 32 -10.411 -1.456 -1.812 1.00 0.00 C ATOM 460 NH1 ARG A 32 -11.749 -1.533 -1.778 1.00 0.00 N ATOM 461 NH2 ARG A 32 -9.820 -0.374 -1.289 1.00 0.00 N ATOM 0 H ARG A 32 -7.301 -5.556 0.802 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.527 -5.761 -1.291 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.256 -5.703 -2.906 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.596 -6.585 -1.430 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.631 -5.660 -1.937 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.005 -4.534 -0.749 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.438 -3.925 -3.645 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.081 -3.701 -3.079 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.668 -2.460 -1.779 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.213 -2.423 -1.958 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.303 -0.702 -1.572 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.816 -0.379 -1.107 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.373 0.455 -1.073 1.00 0.00 H new ATOM 475 N THR A 33 -5.454 -3.411 -1.246 1.00 0.00 N ATOM 476 CA THR A 33 -4.514 -2.357 -1.653 1.00 0.00 C ATOM 477 C THR A 33 -3.056 -2.690 -1.329 1.00 0.00 C ATOM 478 O THR A 33 -2.801 -3.645 -0.598 1.00 0.00 O ATOM 479 CB THR A 33 -4.800 -1.081 -0.858 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.704 -1.368 0.540 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.149 -0.427 -1.161 1.00 0.00 C ATOM 0 H THR A 33 -5.219 -3.799 -0.332 1.00 0.00 H new ATOM 0 HA THR A 33 -4.649 -2.249 -2.729 1.00 0.00 H new ATOM 0 HB THR A 33 -4.049 -0.355 -1.169 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.885 -0.554 1.054 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.264 0.469 -0.552 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.194 -0.157 -2.216 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.952 -1.127 -0.932 1.00 0.00 H new ATOM 489 N CYS A 34 -2.166 -2.189 -2.182 1.00 0.00 N ATOM 490 CA CYS A 34 -0.713 -2.368 -2.054 1.00 0.00 C ATOM 491 C CYS A 34 -0.142 -1.728 -0.787 1.00 0.00 C ATOM 492 O CYS A 34 -0.079 -0.504 -0.675 1.00 0.00 O ATOM 493 CB CYS A 34 0.072 -1.835 -3.255 1.00 0.00 C ATOM 494 SG CYS A 34 0.057 -2.954 -4.703 1.00 0.00 S ATOM 0 H CYS A 34 -2.434 -1.637 -2.997 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.588 -3.450 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.342 -0.870 -3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.105 -1.660 -2.953 1.00 0.00 H new ATOM 500 N GLY A 35 -0.136 -2.562 0.248 1.00 0.00 N ATOM 501 CA GLY A 35 0.366 -2.244 1.593 1.00 0.00 C ATOM 502 C GLY A 35 1.837 -2.661 1.676 1.00 0.00 C ATOM 503 O GLY A 35 2.312 -3.292 0.733 1.00 0.00 O ATOM 0 H GLY A 35 -0.493 -3.515 0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.263 -1.177 1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.219 -2.768 2.349 1.00 0.00 H new ATOM 507 N PRO A 36 2.498 -2.554 2.825 1.00 0.00 N ATOM 508 CA PRO A 36 3.906 -2.962 2.927 1.00 0.00 C ATOM 509 C PRO A 36 4.023 -4.462 2.648 1.00 0.00 C ATOM 510 O PRO A 36 3.026 -5.178 2.722 1.00 0.00 O ATOM 511 CB PRO A 36 4.332 -2.531 4.332 1.00 0.00 C ATOM 512 CG PRO A 36 3.043 -2.640 5.147 1.00 0.00 C ATOM 513 CD PRO A 36 1.931 -2.291 4.156 1.00 0.00 C ATOM 0 HA PRO A 36 4.568 -2.500 2.195 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.114 -3.178 4.730 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.725 -1.514 4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.913 -3.644 5.552 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.050 -1.954 5.994 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.043 -2.898 4.332 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.629 -1.248 4.255 1.00 0.00 H new ATOM 521 N TYR A 37 5.244 -4.965 2.488 1.00 0.00 N ATOM 522 CA TYR A 37 5.423 -6.396 2.195 1.00 0.00 C ATOM 523 C TYR A 37 5.136 -7.491 3.224 1.00 0.00 C ATOM 524 O TYR A 37 4.997 -8.647 2.826 1.00 0.00 O ATOM 525 CB TYR A 37 6.806 -6.595 1.573 1.00 0.00 C ATOM 526 CG TYR A 37 6.957 -7.840 0.697 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.957 -8.264 -0.171 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.211 -8.438 0.629 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.207 -9.260 -1.106 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.490 -9.391 -0.343 1.00 0.00 C ATOM 531 CZ TYR A 37 7.483 -9.802 -1.210 1.00 0.00 C ATOM 532 OH TYR A 37 7.775 -10.613 -2.262 1.00 0.00 O ATOM 0 H TYR A 37 6.107 -4.425 2.553 1.00 0.00 H new ATOM 0 HA TYR A 37 4.576 -6.576 1.533 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.046 -5.717 0.973 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.543 -6.644 2.375 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.976 -7.814 -0.118 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.976 -8.159 1.339 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.414 -9.612 -1.749 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.482 -9.810 -0.425 1.00 0.00 H new ATOM 0 HH TYR A 37 8.706 -10.912 -2.196 1.00 0.00 H new