USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 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 PHE N :NH3+ -137:sc= 0.659 (180deg=0.0182) USER MOD Single : A 15 ASN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 33:sc= 0.0593 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.708 -0.106 -1.650 1.00 1.91 N ATOM 2 CA PHE A 1 -8.178 0.361 -0.342 1.00 1.58 C ATOM 3 C PHE A 1 -7.107 1.428 -0.539 1.00 1.22 C ATOM 4 O PHE A 1 -6.263 1.320 -1.429 1.00 1.22 O ATOM 5 CB PHE A 1 -7.603 -0.818 0.446 1.00 1.51 C ATOM 6 CG PHE A 1 -6.514 -1.554 -0.280 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.194 -1.147 -0.172 1.00 0.98 C ATOM 8 CD2 PHE A 1 -6.811 -2.654 -1.070 1.00 1.63 C ATOM 9 CE1 PHE A 1 -4.190 -1.823 -0.838 1.00 1.21 C ATOM 10 CE2 PHE A 1 -5.809 -3.333 -1.739 1.00 1.89 C ATOM 11 CZ PHE A 1 -4.498 -2.917 -1.622 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.743 -0.191 -1.595 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.456 0.579 -2.391 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.297 -1.033 -1.880 1.00 1.91 H new ATOM 0 HA PHE A 1 -9.001 0.800 0.222 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -7.212 -0.453 1.396 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.408 -1.515 0.679 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.947 -0.292 0.440 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -7.835 -2.984 -1.164 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -3.165 -1.496 -0.745 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -6.052 -4.188 -2.352 1.00 1.89 H new ATOM 0 HZ PHE A 1 -3.714 -3.447 -2.143 1.00 1.67 H new ATOM 23 N PHE A 2 -7.148 2.460 0.298 1.00 1.12 N ATOM 24 CA PHE A 2 -6.187 3.553 0.218 1.00 0.89 C ATOM 25 C PHE A 2 -4.907 3.219 0.980 1.00 0.68 C ATOM 26 O PHE A 2 -4.948 2.878 2.162 1.00 0.76 O ATOM 27 CB PHE A 2 -6.806 4.836 0.775 1.00 1.09 C ATOM 28 CG PHE A 2 -7.346 4.687 2.169 1.00 1.83 C ATOM 29 CD1 PHE A 2 -6.519 4.855 3.269 1.00 2.76 C ATOM 30 CD2 PHE A 2 -8.681 4.380 2.378 1.00 2.03 C ATOM 31 CE1 PHE A 2 -7.016 4.719 4.552 1.00 3.82 C ATOM 32 CE2 PHE A 2 -9.182 4.244 3.659 1.00 2.97 C ATOM 33 CZ PHE A 2 -8.349 4.413 4.747 1.00 3.88 C ATOM 0 H PHE A 2 -7.839 2.562 1.041 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.929 3.701 -0.831 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -6.054 5.625 0.768 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -7.611 5.157 0.115 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -5.476 5.094 3.122 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -9.337 4.246 1.531 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -6.362 4.852 5.401 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -10.225 4.006 3.809 1.00 2.97 H new ATOM 0 HZ PHE A 2 -8.739 4.306 5.749 1.00 3.88 H new ATOM 43 N CYS A 3 -3.773 3.321 0.293 1.00 0.57 N ATOM 44 CA CYS A 3 -2.479 3.033 0.905 1.00 0.57 C ATOM 45 C CYS A 3 -1.827 4.312 1.428 1.00 0.61 C ATOM 46 O CYS A 3 -1.582 5.244 0.663 1.00 0.99 O ATOM 47 CB CYS A 3 -1.552 2.360 -0.109 1.00 0.93 C ATOM 48 SG CYS A 3 -1.134 3.405 -1.542 1.00 1.70 S ATOM 0 H CYS A 3 -3.723 3.601 -0.687 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.645 2.358 1.745 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.631 2.068 0.395 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -2.024 1.445 -0.466 1.00 0.93 H new ATOM 53 N PRO A 4 -1.536 4.380 2.739 1.00 0.70 N ATOM 54 CA PRO A 4 -0.910 5.550 3.342 1.00 1.04 C ATOM 55 C PRO A 4 0.612 5.505 3.252 1.00 1.10 C ATOM 56 O PRO A 4 1.272 6.543 3.203 1.00 1.34 O ATOM 57 CB PRO A 4 -1.367 5.458 4.794 1.00 1.45 C ATOM 58 CG PRO A 4 -1.471 3.993 5.062 1.00 1.44 C ATOM 59 CD PRO A 4 -1.798 3.328 3.743 1.00 0.96 C ATOM 0 HA PRO A 4 -1.189 6.478 2.843 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.653 5.934 5.466 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -2.325 5.957 4.941 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.536 3.607 5.468 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -2.247 3.789 5.800 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -1.175 2.450 3.573 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.835 2.994 3.710 1.00 0.96 H new ATOM 67 N PHE A 5 1.163 4.295 3.231 1.00 1.14 N ATOM 68 CA PHE A 5 2.608 4.113 3.148 1.00 1.43 C ATOM 69 C PHE A 5 2.947 2.811 2.429 1.00 1.59 C ATOM 70 O PHE A 5 3.981 2.196 2.691 1.00 1.55 O ATOM 71 CB PHE A 5 3.223 4.105 4.551 1.00 1.70 C ATOM 72 CG PHE A 5 2.518 5.015 5.518 1.00 1.84 C ATOM 73 CD1 PHE A 5 2.793 6.373 5.542 1.00 2.16 C ATOM 74 CD2 PHE A 5 1.576 4.509 6.398 1.00 1.96 C ATOM 75 CE1 PHE A 5 2.139 7.208 6.427 1.00 2.54 C ATOM 76 CE2 PHE A 5 0.920 5.339 7.284 1.00 2.35 C ATOM 77 CZ PHE A 5 1.201 6.690 7.300 1.00 2.60 C ATOM 0 H PHE A 5 0.630 3.426 3.270 1.00 1.14 H new ATOM 0 HA PHE A 5 3.024 4.945 2.580 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.204 3.088 4.942 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.270 4.401 4.482 1.00 1.70 H new ATOM 0 HD1 PHE A 5 3.526 6.782 4.862 1.00 2.16 H new ATOM 0 HD2 PHE A 5 1.352 3.452 6.391 1.00 1.96 H new ATOM 0 HE1 PHE A 5 2.361 8.265 6.437 1.00 2.54 H new ATOM 0 HE2 PHE A 5 0.187 4.932 7.965 1.00 2.35 H new ATOM 0 HZ PHE A 5 0.689 7.341 7.993 1.00 2.60 H new ATOM 87 N GLY A 6 2.067 2.396 1.523 1.00 2.04 N ATOM 88 CA GLY A 6 2.286 1.166 0.786 1.00 2.45 C ATOM 89 C GLY A 6 1.511 0.003 1.371 1.00 2.10 C ATOM 90 O GLY A 6 0.282 0.027 1.413 1.00 1.85 O ATOM 0 H GLY A 6 1.206 2.890 1.287 1.00 2.04 H new ATOM 0 HA2 GLY A 6 1.992 1.310 -0.254 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.350 0.929 0.787 1.00 2.45 H new ATOM 94 N CYS A 7 2.231 -1.019 1.824 1.00 2.17 N ATOM 95 CA CYS A 7 1.601 -2.194 2.417 1.00 1.90 C ATOM 96 C CYS A 7 1.432 -2.024 3.929 1.00 1.77 C ATOM 97 O CYS A 7 1.169 -2.991 4.644 1.00 1.94 O ATOM 98 CB CYS A 7 2.433 -3.445 2.120 1.00 2.12 C ATOM 99 SG CYS A 7 1.629 -5.016 2.578 1.00 2.20 S ATOM 0 H CYS A 7 3.250 -1.057 1.792 1.00 2.17 H new ATOM 0 HA CYS A 7 0.612 -2.308 1.974 1.00 1.90 H new ATOM 0 HB2 CYS A 7 2.665 -3.467 1.055 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.382 -3.369 2.651 1.00 2.12 H new ATOM 104 N ALA A 8 1.585 -0.790 4.409 1.00 2.01 N ATOM 105 CA ALA A 8 1.450 -0.498 5.832 1.00 2.15 C ATOM 106 C ALA A 8 0.069 -0.891 6.344 1.00 1.86 C ATOM 107 O ALA A 8 -0.937 -0.291 5.968 1.00 2.17 O ATOM 108 CB ALA A 8 1.711 0.977 6.094 1.00 2.55 C ATOM 0 H ALA A 8 1.803 0.022 3.832 1.00 2.01 H new ATOM 0 HA ALA A 8 2.191 -1.089 6.371 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.607 1.181 7.160 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.721 1.230 5.773 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.992 1.578 5.538 1.00 2.55 H new ATOM 114 N LEU A 9 0.029 -1.899 7.210 1.00 1.84 N ATOM 115 CA LEU A 9 -1.230 -2.378 7.769 1.00 1.78 C ATOM 116 C LEU A 9 -2.257 -2.632 6.670 1.00 1.36 C ATOM 117 O LEU A 9 -3.464 -2.545 6.901 1.00 1.51 O ATOM 118 CB LEU A 9 -1.783 -1.371 8.776 1.00 2.26 C ATOM 119 CG LEU A 9 -0.996 -1.268 10.081 1.00 2.99 C ATOM 120 CD1 LEU A 9 -0.794 -2.644 10.699 1.00 3.77 C ATOM 121 CD2 LEU A 9 0.344 -0.583 9.850 1.00 3.11 C ATOM 0 H LEU A 9 0.854 -2.400 7.540 1.00 1.84 H new ATOM 0 HA LEU A 9 -1.033 -3.321 8.279 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -1.810 -0.388 8.307 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -2.813 -1.641 9.010 1.00 2.26 H new ATOM 0 HG LEU A 9 -1.574 -0.662 10.778 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -0.231 -2.547 11.627 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -1.764 -3.095 10.908 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -0.242 -3.277 10.005 1.00 3.77 H new ATOM 0 HD21 LEU A 9 0.888 -0.520 10.793 1.00 3.11 H new ATOM 0 HD22 LEU A 9 0.928 -1.159 9.132 1.00 3.11 H new ATOM 0 HD23 LEU A 9 0.177 0.421 9.460 1.00 3.11 H new ATOM 133 N VAL A 10 -1.769 -2.948 5.474 1.00 1.09 N ATOM 134 CA VAL A 10 -2.642 -3.209 4.339 1.00 0.95 C ATOM 135 C VAL A 10 -2.840 -4.706 4.127 1.00 0.86 C ATOM 136 O VAL A 10 -3.935 -5.230 4.331 1.00 1.06 O ATOM 137 CB VAL A 10 -2.083 -2.586 3.045 1.00 1.26 C ATOM 138 CG1 VAL A 10 -3.033 -2.818 1.879 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.822 -1.101 3.237 1.00 1.63 C ATOM 0 H VAL A 10 -0.773 -3.029 5.268 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.603 -2.749 4.569 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.136 -3.074 2.813 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -2.618 -2.370 0.977 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -3.165 -3.889 1.725 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -3.998 -2.362 2.100 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -1.428 -0.678 2.313 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.754 -0.599 3.497 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.097 -0.960 4.039 1.00 1.63 H new ATOM 149 N ASP A 11 -1.778 -5.392 3.715 1.00 0.96 N ATOM 150 CA ASP A 11 -1.858 -6.828 3.475 1.00 1.15 C ATOM 151 C ASP A 11 -0.524 -7.512 3.740 1.00 1.38 C ATOM 152 O ASP A 11 -0.206 -8.527 3.122 1.00 1.99 O ATOM 153 CB ASP A 11 -2.307 -7.099 2.037 1.00 1.49 C ATOM 154 CG ASP A 11 -2.586 -8.567 1.783 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.707 -9.020 2.094 1.00 2.90 O ATOM 156 OD2 ASP A 11 -1.683 -9.264 1.273 1.00 2.07 O ATOM 0 H ASP A 11 -0.861 -4.981 3.542 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.592 -7.241 4.167 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -3.206 -6.520 1.825 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.536 -6.754 1.348 1.00 1.49 H new ATOM 161 N CYS A 12 0.240 -6.962 4.675 1.00 1.17 N ATOM 162 CA CYS A 12 1.545 -7.522 5.027 1.00 1.51 C ATOM 163 C CYS A 12 2.288 -6.629 6.018 1.00 1.88 C ATOM 164 O CYS A 12 2.991 -7.116 6.904 1.00 2.20 O ATOM 165 CB CYS A 12 2.408 -7.719 3.771 1.00 1.32 C ATOM 166 SG CYS A 12 3.186 -6.195 3.136 1.00 1.76 S ATOM 0 H CYS A 12 -0.018 -6.129 5.205 1.00 1.17 H new ATOM 0 HA CYS A 12 1.365 -8.488 5.498 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.190 -8.445 3.994 1.00 1.32 H new ATOM 0 HB3 CYS A 12 1.788 -8.150 2.984 1.00 1.32 H new ATOM 171 N GLY A 13 2.124 -5.321 5.859 1.00 2.07 N ATOM 172 CA GLY A 13 2.801 -4.374 6.723 1.00 2.67 C ATOM 173 C GLY A 13 3.701 -3.441 5.933 1.00 2.12 C ATOM 174 O GLY A 13 3.966 -3.690 4.757 1.00 1.94 O ATOM 0 H GLY A 13 1.532 -4.899 5.144 1.00 2.07 H new ATOM 0 HA2 GLY A 13 2.063 -3.790 7.272 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.394 -4.914 7.461 1.00 2.67 H new ATOM 178 N PRO A 14 4.191 -2.353 6.549 1.00 2.13 N ATOM 179 CA PRO A 14 5.066 -1.393 5.869 1.00 2.09 C ATOM 180 C PRO A 14 6.489 -1.923 5.700 1.00 2.16 C ATOM 181 O PRO A 14 7.426 -1.426 6.324 1.00 2.62 O ATOM 182 CB PRO A 14 5.048 -0.189 6.810 1.00 2.47 C ATOM 183 CG PRO A 14 4.834 -0.782 8.159 1.00 2.68 C ATOM 184 CD PRO A 14 3.935 -1.972 7.951 1.00 2.57 C ATOM 0 HA PRO A 14 4.729 -1.170 4.857 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.985 0.367 6.763 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.251 0.507 6.550 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.781 -1.082 8.608 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.375 -0.060 8.834 1.00 2.68 H new ATOM 0 HD2 PRO A 14 4.176 -2.783 8.638 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.888 -1.718 8.113 1.00 2.57 H new ATOM 192 N ASN A 15 6.644 -2.937 4.851 1.00 1.89 N ATOM 193 CA ASN A 15 7.956 -3.533 4.609 1.00 2.09 C ATOM 194 C ASN A 15 8.070 -4.099 3.192 1.00 1.59 C ATOM 195 O ASN A 15 9.141 -4.051 2.585 1.00 1.59 O ATOM 196 CB ASN A 15 8.228 -4.637 5.636 1.00 2.59 C ATOM 197 CG ASN A 15 9.570 -5.321 5.429 1.00 2.94 C ATOM 198 OD1 ASN A 15 10.572 -4.559 5.001 1.00 3.03 O flip ATOM 199 ND2 ASN A 15 9.706 -6.522 5.660 1.00 3.74 N flip ATOM 0 H ASN A 15 5.882 -3.361 4.322 1.00 1.89 H new ATOM 0 HA ASN A 15 8.702 -2.745 4.713 1.00 2.09 H new ATOM 0 HB2 ASN A 15 8.195 -4.210 6.638 1.00 2.59 H new ATOM 0 HB3 ASN A 15 7.434 -5.382 5.580 1.00 2.59 H new ATOM 0 HD21 ASN A 15 8.911 -7.072 5.987 1.00 3.74 H new ATOM 0 HD22 ASN A 15 10.613 -6.968 5.524 1.00 3.74 H new ATOM 206 N ARG A 16 6.969 -4.630 2.667 1.00 1.32 N ATOM 207 CA ARG A 16 6.964 -5.208 1.326 1.00 0.97 C ATOM 208 C ARG A 16 6.614 -4.150 0.283 1.00 1.13 C ATOM 209 O ARG A 16 5.607 -3.454 0.413 1.00 1.54 O ATOM 210 CB ARG A 16 5.953 -6.354 1.247 1.00 0.97 C ATOM 211 CG ARG A 16 6.068 -7.356 2.386 1.00 1.66 C ATOM 212 CD ARG A 16 7.275 -8.265 2.218 1.00 1.96 C ATOM 213 NE ARG A 16 8.536 -7.541 2.361 1.00 2.70 N ATOM 214 CZ ARG A 16 9.725 -8.060 2.061 1.00 3.42 C ATOM 215 NH1 ARG A 16 9.818 -9.304 1.607 1.00 3.70 N ATOM 216 NH2 ARG A 16 10.823 -7.335 2.218 1.00 4.27 N ATOM 0 H ARG A 16 6.071 -4.672 3.148 1.00 1.32 H new ATOM 0 HA ARG A 16 7.963 -5.591 1.119 1.00 0.97 H new ATOM 0 HB2 ARG A 16 4.946 -5.937 1.243 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.085 -6.878 0.300 1.00 0.97 H new ATOM 0 HG2 ARG A 16 6.144 -6.822 3.333 1.00 1.66 H new ATOM 0 HG3 ARG A 16 5.162 -7.960 2.432 1.00 1.66 H new ATOM 0 HD2 ARG A 16 7.231 -9.064 2.958 1.00 1.96 H new ATOM 0 HD3 ARG A 16 7.238 -8.737 1.236 1.00 1.96 H new ATOM 0 HE ARG A 16 8.504 -6.583 2.711 1.00 2.70 H new ATOM 0 HH11 ARG A 16 8.976 -9.867 1.486 1.00 3.70 H new ATOM 0 HH12 ARG A 16 10.731 -9.697 1.379 1.00 3.70 H new ATOM 0 HH21 ARG A 16 10.757 -6.379 2.569 1.00 4.27 H new ATOM 0 HH22 ARG A 16 11.734 -7.733 1.988 1.00 4.27 H new ATOM 230 N PRO A 17 7.442 -4.009 -0.768 1.00 1.34 N ATOM 231 CA PRO A 17 7.198 -3.029 -1.829 1.00 1.75 C ATOM 232 C PRO A 17 5.845 -3.243 -2.501 1.00 1.40 C ATOM 233 O PRO A 17 5.239 -4.305 -2.368 1.00 1.74 O ATOM 234 CB PRO A 17 8.336 -3.272 -2.825 1.00 2.56 C ATOM 235 CG PRO A 17 9.396 -3.964 -2.040 1.00 2.62 C ATOM 236 CD PRO A 17 8.675 -4.781 -1.006 1.00 1.72 C ATOM 0 HA PRO A 17 7.174 -2.010 -1.443 1.00 1.75 H new ATOM 0 HB2 PRO A 17 8.003 -3.884 -3.663 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.703 -2.334 -3.242 1.00 2.56 H new ATOM 0 HG2 PRO A 17 10.007 -4.598 -2.683 1.00 2.62 H new ATOM 0 HG3 PRO A 17 10.067 -3.245 -1.571 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.458 -5.786 -1.367 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.264 -4.890 -0.096 1.00 1.72 H new ATOM 244 N CYS A 18 5.380 -2.231 -3.227 1.00 1.44 N ATOM 245 CA CYS A 18 4.095 -2.315 -3.912 1.00 1.36 C ATOM 246 C CYS A 18 4.111 -1.515 -5.210 1.00 1.33 C ATOM 247 O CYS A 18 5.081 -0.819 -5.512 1.00 2.27 O ATOM 248 CB CYS A 18 2.982 -1.797 -3.000 1.00 2.19 C ATOM 249 SG CYS A 18 2.986 -2.540 -1.337 1.00 2.85 S ATOM 0 H CYS A 18 5.872 -1.347 -3.356 1.00 1.44 H new ATOM 0 HA CYS A 18 3.909 -3.361 -4.156 1.00 1.36 H new ATOM 0 HB2 CYS A 18 3.078 -0.715 -2.904 1.00 2.19 H new ATOM 0 HB3 CYS A 18 2.019 -1.991 -3.472 1.00 2.19 H new ATOM 254 N ARG A 19 3.028 -1.620 -5.973 1.00 0.99 N ATOM 255 CA ARG A 19 2.912 -0.905 -7.237 1.00 1.62 C ATOM 256 C ARG A 19 2.068 0.353 -7.069 1.00 1.24 C ATOM 257 O ARG A 19 0.838 0.298 -7.112 1.00 1.80 O ATOM 258 CB ARG A 19 2.290 -1.808 -8.305 1.00 2.73 C ATOM 259 CG ARG A 19 3.076 -3.086 -8.554 1.00 3.50 C ATOM 260 CD ARG A 19 4.475 -2.790 -9.068 1.00 4.02 C ATOM 261 NE ARG A 19 4.453 -2.073 -10.341 1.00 4.81 N ATOM 262 CZ ARG A 19 5.530 -1.873 -11.096 1.00 5.57 C ATOM 263 NH1 ARG A 19 6.715 -2.332 -10.712 1.00 5.63 N ATOM 264 NH2 ARG A 19 5.423 -1.211 -12.240 1.00 6.47 N ATOM 0 H ARG A 19 2.218 -2.194 -5.737 1.00 0.99 H new ATOM 0 HA ARG A 19 3.913 -0.615 -7.556 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.275 -2.068 -8.003 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.212 -1.251 -9.239 1.00 2.73 H new ATOM 0 HG2 ARG A 19 3.141 -3.660 -7.630 1.00 3.50 H new ATOM 0 HG3 ARG A 19 2.545 -3.705 -9.277 1.00 3.50 H new ATOM 0 HD2 ARG A 19 5.015 -2.198 -8.329 1.00 4.02 H new ATOM 0 HD3 ARG A 19 5.022 -3.725 -9.189 1.00 4.02 H new ATOM 0 HE ARG A 19 3.560 -1.705 -10.670 1.00 4.81 H new ATOM 0 HH11 ARG A 19 6.804 -2.842 -9.833 1.00 5.63 H new ATOM 0 HH12 ARG A 19 7.536 -2.175 -11.296 1.00 5.63 H new ATOM 0 HH21 ARG A 19 4.515 -0.856 -12.541 1.00 6.47 H new ATOM 0 HH22 ARG A 19 6.248 -1.057 -12.819 1.00 6.47 H new ATOM 278 N ASP A 20 2.736 1.486 -6.876 1.00 0.93 N ATOM 279 CA ASP A 20 2.047 2.758 -6.700 1.00 1.08 C ATOM 280 C ASP A 20 1.830 3.444 -8.044 1.00 0.84 C ATOM 281 O ASP A 20 2.669 4.223 -8.499 1.00 1.04 O ATOM 282 CB ASP A 20 2.849 3.669 -5.767 1.00 2.00 C ATOM 283 CG ASP A 20 2.160 4.997 -5.520 1.00 2.82 C ATOM 284 OD1 ASP A 20 2.402 5.946 -6.296 1.00 3.19 O ATOM 285 OD2 ASP A 20 1.377 5.088 -4.552 1.00 3.46 O ATOM 0 H ASP A 20 3.753 1.548 -6.838 1.00 0.93 H new ATOM 0 HA ASP A 20 1.073 2.562 -6.252 1.00 1.08 H new ATOM 0 HB2 ASP A 20 3.005 3.162 -4.815 1.00 2.00 H new ATOM 0 HB3 ASP A 20 3.834 3.849 -6.198 1.00 2.00 H new ATOM 290 N THR A 21 0.697 3.151 -8.675 1.00 0.99 N ATOM 291 CA THR A 21 0.368 3.737 -9.968 1.00 1.20 C ATOM 292 C THR A 21 -0.400 5.043 -9.801 1.00 1.03 C ATOM 293 O THR A 21 -0.342 5.922 -10.661 1.00 1.48 O ATOM 294 CB THR A 21 -0.467 2.765 -10.826 1.00 1.78 C ATOM 295 OG1 THR A 21 0.213 1.510 -10.946 1.00 2.48 O ATOM 296 CG2 THR A 21 -0.717 3.342 -12.212 1.00 2.19 C ATOM 0 H THR A 21 -0.009 2.511 -8.311 1.00 0.99 H new ATOM 0 HA THR A 21 1.311 3.939 -10.475 1.00 1.20 H new ATOM 0 HB THR A 21 -1.427 2.615 -10.332 1.00 1.78 H new ATOM 0 HG1 THR A 21 -0.324 0.898 -11.491 1.00 2.48 H new ATOM 0 HG21 THR A 21 -1.308 2.638 -12.798 1.00 2.19 H new ATOM 0 HG22 THR A 21 -1.259 4.284 -12.122 1.00 2.19 H new ATOM 0 HG23 THR A 21 0.236 3.518 -12.710 1.00 2.19 H new ATOM 304 N GLY A 22 -1.121 5.165 -8.691 1.00 0.81 N ATOM 305 CA GLY A 22 -1.888 6.369 -8.436 1.00 0.92 C ATOM 306 C GLY A 22 -1.811 6.808 -6.987 1.00 0.88 C ATOM 307 O GLY A 22 -0.961 6.333 -6.234 1.00 1.14 O ATOM 0 H GLY A 22 -1.187 4.452 -7.965 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -1.522 7.172 -9.076 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -2.930 6.197 -8.706 1.00 0.92 H new ATOM 311 N PHE A 23 -2.699 7.714 -6.598 1.00 1.07 N ATOM 312 CA PHE A 23 -2.725 8.215 -5.223 1.00 1.36 C ATOM 313 C PHE A 23 -3.640 7.362 -4.350 1.00 1.25 C ATOM 314 O PHE A 23 -4.848 7.300 -4.573 1.00 1.95 O ATOM 315 CB PHE A 23 -3.187 9.675 -5.197 1.00 1.93 C ATOM 316 CG PHE A 23 -4.141 10.000 -6.304 1.00 2.13 C ATOM 317 CD1 PHE A 23 -5.495 9.754 -6.165 1.00 2.21 C ATOM 318 CD2 PHE A 23 -3.673 10.520 -7.499 1.00 2.69 C ATOM 319 CE1 PHE A 23 -6.367 10.019 -7.199 1.00 2.67 C ATOM 320 CE2 PHE A 23 -4.540 10.793 -8.533 1.00 3.30 C ATOM 321 CZ PHE A 23 -5.888 10.540 -8.385 1.00 3.20 C ATOM 0 H PHE A 23 -3.409 8.117 -7.209 1.00 1.07 H new ATOM 0 HA PHE A 23 -1.713 8.156 -4.822 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -3.664 9.884 -4.239 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -2.317 10.328 -5.269 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -5.873 9.350 -5.237 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -2.617 10.713 -7.621 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -7.422 9.820 -7.082 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -4.165 11.205 -9.459 1.00 3.30 H new ATOM 0 HZ PHE A 23 -6.569 10.749 -9.197 1.00 3.20 H new ATOM 349 N SER A 25 -3.496 3.956 -3.927 1.00 0.83 N ATOM 350 CA SER A 25 -3.894 2.771 -4.674 1.00 0.83 C ATOM 351 C SER A 25 -2.715 1.818 -4.831 1.00 0.74 C ATOM 352 O SER A 25 -2.281 1.525 -5.945 1.00 1.06 O ATOM 353 CB SER A 25 -4.438 3.166 -6.049 1.00 0.96 C ATOM 354 OG SER A 25 -5.566 4.014 -5.928 1.00 1.72 O ATOM 0 HA SER A 25 -4.681 2.262 -4.118 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.659 3.671 -6.620 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.711 2.270 -6.606 1.00 0.96 H new ATOM 0 HG SER A 25 -5.470 4.574 -5.129 1.00 1.72 H new ATOM 360 N CYS A 26 -2.201 1.338 -3.706 1.00 0.57 N ATOM 361 CA CYS A 26 -1.064 0.427 -3.714 1.00 0.56 C ATOM 362 C CYS A 26 -1.522 -1.027 -3.688 1.00 0.52 C ATOM 363 O CYS A 26 -2.056 -1.503 -2.686 1.00 0.76 O ATOM 364 CB CYS A 26 -0.159 0.710 -2.516 1.00 0.82 C ATOM 365 SG CYS A 26 0.420 2.433 -2.412 1.00 1.98 S ATOM 0 H CYS A 26 -2.554 1.565 -2.776 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.506 0.591 -4.636 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.698 0.463 -1.601 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.707 0.049 -2.564 1.00 0.82 H new ATOM 370 N ASP A 27 -1.311 -1.726 -4.798 1.00 0.57 N ATOM 371 CA ASP A 27 -1.694 -3.128 -4.903 1.00 0.82 C ATOM 372 C ASP A 27 -0.527 -4.028 -4.517 1.00 1.04 C ATOM 373 O ASP A 27 0.282 -4.412 -5.361 1.00 1.17 O ATOM 374 CB ASP A 27 -2.157 -3.449 -6.326 1.00 1.01 C ATOM 375 CG ASP A 27 -2.615 -4.886 -6.478 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.817 -5.151 -6.265 1.00 1.82 O ATOM 377 OD2 ASP A 27 -1.772 -5.746 -6.809 1.00 2.01 O ATOM 0 H ASP A 27 -0.876 -1.344 -5.638 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.520 -3.312 -4.216 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.974 -2.780 -6.598 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -1.341 -3.256 -7.022 1.00 1.01 H new ATOM 382 N CYS A 28 -0.446 -4.357 -3.234 1.00 1.41 N ATOM 383 CA CYS A 28 0.627 -5.203 -2.728 1.00 1.76 C ATOM 384 C CYS A 28 0.234 -6.676 -2.787 1.00 2.29 C ATOM 385 O CYS A 28 -0.336 -7.176 -1.795 1.00 2.84 O ATOM 386 CB CYS A 28 0.971 -4.811 -1.290 1.00 2.09 C ATOM 387 SG CYS A 28 1.040 -3.011 -1.007 1.00 2.38 S ATOM 388 OXT CYS A 28 0.501 -7.317 -3.825 1.00 2.62 O ATOM 0 H CYS A 28 -1.111 -4.050 -2.524 1.00 1.41 H new ATOM 0 HA CYS A 28 1.503 -5.056 -3.359 1.00 1.76 H new ATOM 0 HB2 CYS A 28 0.230 -5.246 -0.619 1.00 2.09 H new ATOM 0 HB3 CYS A 28 1.935 -5.247 -1.026 1.00 2.09 H new