USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 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= 1.06 (180deg=0.0595) USER MOD Single : A 15 ASN : amide:sc= -1.14 K(o=-1.1,f=-2.3!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 36:sc= 0.0557 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.217 -0.382 -1.224 1.00 1.91 N ATOM 2 CA PHE A 1 -8.599 0.180 0.005 1.00 1.58 C ATOM 3 C PHE A 1 -7.511 1.189 -0.344 1.00 1.22 C ATOM 4 O PHE A 1 -6.717 0.972 -1.259 1.00 1.22 O ATOM 5 CB PHE A 1 -8.014 -0.944 0.862 1.00 1.51 C ATOM 6 CG PHE A 1 -7.053 -1.827 0.119 1.00 1.21 C ATOM 7 CD1 PHE A 1 -7.510 -2.923 -0.596 1.00 1.63 C ATOM 8 CD2 PHE A 1 -5.693 -1.562 0.136 1.00 0.98 C ATOM 9 CE1 PHE A 1 -6.628 -3.737 -1.281 1.00 1.89 C ATOM 10 CE2 PHE A 1 -4.806 -2.373 -0.547 1.00 1.21 C ATOM 11 CZ PHE A 1 -5.275 -3.463 -1.256 1.00 1.67 C ATOM 0 H1 PHE A 1 -10.249 -0.427 -1.104 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.989 0.226 -2.036 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.846 -1.339 -1.393 1.00 1.91 H new ATOM 0 HA PHE A 1 -9.375 0.695 0.571 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -7.504 -0.507 1.721 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.829 -1.554 1.252 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -8.567 -3.143 -0.618 1.00 1.63 H new ATOM 0 HD2 PHE A 1 -5.322 -0.712 0.689 1.00 0.98 H new ATOM 0 HE1 PHE A 1 -6.997 -4.587 -1.836 1.00 1.89 H new ATOM 0 HE2 PHE A 1 -3.748 -2.155 -0.527 1.00 1.21 H new ATOM 0 HZ PHE A 1 -4.584 -4.099 -1.789 1.00 1.67 H new ATOM 23 N PHE A 2 -7.482 2.294 0.393 1.00 1.12 N ATOM 24 CA PHE A 2 -6.495 3.345 0.166 1.00 0.89 C ATOM 25 C PHE A 2 -5.239 3.104 0.998 1.00 0.68 C ATOM 26 O PHE A 2 -5.323 2.757 2.176 1.00 0.76 O ATOM 27 CB PHE A 2 -7.091 4.710 0.513 1.00 1.09 C ATOM 28 CG PHE A 2 -8.357 5.024 -0.232 1.00 1.83 C ATOM 29 CD1 PHE A 2 -9.556 4.430 0.129 1.00 2.03 C ATOM 30 CD2 PHE A 2 -8.347 5.911 -1.294 1.00 2.76 C ATOM 31 CE1 PHE A 2 -10.721 4.717 -0.557 1.00 2.97 C ATOM 32 CE2 PHE A 2 -9.508 6.203 -1.984 1.00 3.82 C ATOM 33 CZ PHE A 2 -10.697 5.605 -1.615 1.00 3.88 C ATOM 0 H PHE A 2 -8.132 2.486 1.155 1.00 1.12 H new ATOM 0 HA PHE A 2 -6.219 3.329 -0.888 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -7.291 4.747 1.584 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -6.353 5.483 0.300 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -9.580 3.735 0.955 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -7.420 6.381 -1.587 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -11.649 4.248 -0.266 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -9.486 6.898 -2.811 1.00 3.82 H new ATOM 0 HZ PHE A 2 -11.606 5.831 -2.152 1.00 3.88 H new ATOM 43 N CYS A 3 -4.077 3.291 0.380 1.00 0.57 N ATOM 44 CA CYS A 3 -2.808 3.097 1.072 1.00 0.57 C ATOM 45 C CYS A 3 -2.171 4.438 1.433 1.00 0.61 C ATOM 46 O CYS A 3 -2.094 5.338 0.597 1.00 0.99 O ATOM 47 CB CYS A 3 -1.846 2.284 0.202 1.00 0.93 C ATOM 48 SG CYS A 3 -1.260 3.158 -1.286 1.00 1.70 S ATOM 0 H CYS A 3 -3.988 3.576 -0.595 1.00 0.57 H new ATOM 0 HA CYS A 3 -3.008 2.549 1.993 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.984 1.998 0.804 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -2.341 1.362 -0.104 1.00 0.93 H new ATOM 53 N PRO A 4 -1.704 4.592 2.687 1.00 0.70 N ATOM 54 CA PRO A 4 -1.073 5.827 3.144 1.00 1.04 C ATOM 55 C PRO A 4 0.415 5.881 2.808 1.00 1.10 C ATOM 56 O PRO A 4 1.015 6.955 2.775 1.00 1.34 O ATOM 57 CB PRO A 4 -1.279 5.767 4.654 1.00 1.45 C ATOM 58 CG PRO A 4 -1.247 4.311 4.980 1.00 1.44 C ATOM 59 CD PRO A 4 -1.759 3.580 3.760 1.00 0.96 C ATOM 0 HA PRO A 4 -1.497 6.711 2.668 1.00 1.04 H new ATOM 0 HB2 PRO A 4 -0.495 6.309 5.183 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -2.229 6.217 4.943 1.00 1.45 H new ATOM 0 HG2 PRO A 4 -0.234 3.992 5.225 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.868 4.096 5.849 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -1.140 2.715 3.524 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.774 3.214 3.911 1.00 0.96 H new ATOM 67 N PHE A 5 1.006 4.715 2.561 1.00 1.14 N ATOM 68 CA PHE A 5 2.424 4.632 2.227 1.00 1.43 C ATOM 69 C PHE A 5 2.676 3.530 1.203 1.00 1.59 C ATOM 70 O PHE A 5 3.069 3.800 0.068 1.00 1.55 O ATOM 71 CB PHE A 5 3.251 4.366 3.488 1.00 1.70 C ATOM 72 CG PHE A 5 2.835 5.199 4.667 1.00 1.84 C ATOM 73 CD1 PHE A 5 3.165 6.542 4.736 1.00 1.96 C ATOM 74 CD2 PHE A 5 2.110 4.635 5.704 1.00 2.16 C ATOM 75 CE1 PHE A 5 2.780 7.308 5.820 1.00 2.35 C ATOM 76 CE2 PHE A 5 1.722 5.395 6.789 1.00 2.54 C ATOM 77 CZ PHE A 5 2.057 6.735 6.848 1.00 2.60 C ATOM 0 H PHE A 5 0.525 3.816 2.586 1.00 1.14 H new ATOM 0 HA PHE A 5 2.727 5.585 1.794 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.168 3.312 3.751 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.302 4.558 3.271 1.00 1.70 H new ATOM 0 HD1 PHE A 5 3.729 6.996 3.934 1.00 1.96 H new ATOM 0 HD2 PHE A 5 1.845 3.589 5.663 1.00 2.16 H new ATOM 0 HE1 PHE A 5 3.044 8.354 5.863 1.00 2.35 H new ATOM 0 HE2 PHE A 5 1.157 4.943 7.591 1.00 2.54 H new ATOM 0 HZ PHE A 5 1.754 7.332 7.695 1.00 2.60 H new ATOM 87 N GLY A 6 2.444 2.288 1.614 1.00 2.04 N ATOM 88 CA GLY A 6 2.649 1.159 0.725 1.00 2.45 C ATOM 89 C GLY A 6 1.875 -0.069 1.166 1.00 2.10 C ATOM 90 O GLY A 6 0.658 -0.139 0.997 1.00 1.85 O ATOM 0 H GLY A 6 2.117 2.043 2.548 1.00 2.04 H new ATOM 0 HA2 GLY A 6 2.344 1.434 -0.285 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.712 0.920 0.683 1.00 2.45 H new ATOM 94 N CYS A 7 2.585 -1.039 1.734 1.00 2.17 N ATOM 95 CA CYS A 7 1.960 -2.269 2.208 1.00 1.90 C ATOM 96 C CYS A 7 1.522 -2.130 3.670 1.00 1.77 C ATOM 97 O CYS A 7 1.145 -3.111 4.311 1.00 1.94 O ATOM 98 CB CYS A 7 2.934 -3.443 2.055 1.00 2.12 C ATOM 99 SG CYS A 7 2.260 -5.064 2.552 1.00 2.20 S ATOM 0 H CYS A 7 3.594 -0.997 1.877 1.00 2.17 H new ATOM 0 HA CYS A 7 1.073 -2.461 1.604 1.00 1.90 H new ATOM 0 HB2 CYS A 7 3.251 -3.501 1.014 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.825 -3.238 2.649 1.00 2.12 H new ATOM 104 N ALA A 8 1.562 -0.903 4.190 1.00 2.01 N ATOM 105 CA ALA A 8 1.174 -0.639 5.573 1.00 2.15 C ATOM 106 C ALA A 8 -0.174 -1.273 5.905 1.00 1.86 C ATOM 107 O ALA A 8 -0.243 -2.258 6.639 1.00 2.17 O ATOM 108 CB ALA A 8 1.130 0.859 5.832 1.00 2.55 C ATOM 0 H ALA A 8 1.860 -0.076 3.672 1.00 2.01 H new ATOM 0 HA ALA A 8 1.924 -1.090 6.222 1.00 2.15 H new ATOM 0 HB1 ALA A 8 0.839 1.041 6.867 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.115 1.289 5.651 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.404 1.323 5.164 1.00 2.55 H new ATOM 114 N LEU A 9 -1.241 -0.702 5.360 1.00 1.84 N ATOM 115 CA LEU A 9 -2.584 -1.213 5.599 1.00 1.78 C ATOM 116 C LEU A 9 -3.035 -2.102 4.444 1.00 1.36 C ATOM 117 O LEU A 9 -4.218 -2.145 4.109 1.00 1.51 O ATOM 118 CB LEU A 9 -3.571 -0.057 5.784 1.00 2.26 C ATOM 119 CG LEU A 9 -3.372 0.772 7.055 1.00 2.99 C ATOM 120 CD1 LEU A 9 -2.012 1.451 7.049 1.00 3.77 C ATOM 121 CD2 LEU A 9 -4.483 1.802 7.196 1.00 3.11 C ATOM 0 H LEU A 9 -1.202 0.115 4.750 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.563 -1.809 6.511 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -3.496 0.605 4.922 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -4.583 -0.462 5.788 1.00 2.26 H new ATOM 0 HG LEU A 9 -3.412 0.100 7.912 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -1.893 2.035 7.962 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -1.228 0.695 6.996 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -1.939 2.111 6.184 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -4.327 2.383 8.105 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -4.473 2.468 6.333 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -5.446 1.294 7.251 1.00 3.11 H new ATOM 133 N VAL A 10 -2.086 -2.810 3.839 1.00 1.09 N ATOM 134 CA VAL A 10 -2.395 -3.690 2.720 1.00 0.95 C ATOM 135 C VAL A 10 -2.449 -5.157 3.157 1.00 0.86 C ATOM 136 O VAL A 10 -3.516 -5.658 3.516 1.00 1.06 O ATOM 137 CB VAL A 10 -1.386 -3.517 1.565 1.00 1.26 C ATOM 138 CG1 VAL A 10 -1.731 -4.439 0.404 1.00 1.65 C ATOM 139 CG2 VAL A 10 -1.349 -2.066 1.109 1.00 1.63 C ATOM 0 H VAL A 10 -1.101 -2.791 4.104 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.382 -3.403 2.357 1.00 0.95 H new ATOM 0 HB VAL A 10 -0.395 -3.790 1.928 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -1.007 -4.300 -0.399 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -1.704 -5.475 0.742 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -2.730 -4.203 0.036 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -0.633 -1.959 0.294 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.339 -1.768 0.764 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.048 -1.430 1.942 1.00 1.63 H new ATOM 149 N ASP A 11 -1.309 -5.851 3.130 1.00 0.96 N ATOM 150 CA ASP A 11 -1.278 -7.257 3.519 1.00 1.15 C ATOM 151 C ASP A 11 0.074 -7.663 4.101 1.00 1.38 C ATOM 152 O ASP A 11 0.555 -8.766 3.848 1.00 1.99 O ATOM 153 CB ASP A 11 -1.611 -8.140 2.314 1.00 1.49 C ATOM 154 CG ASP A 11 -1.764 -9.601 2.689 1.00 2.11 C ATOM 155 OD1 ASP A 11 -2.856 -9.982 3.161 1.00 2.90 O ATOM 156 OD2 ASP A 11 -0.791 -10.365 2.513 1.00 2.07 O ATOM 0 H ASP A 11 -0.408 -5.466 2.846 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.027 -7.397 4.298 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -2.534 -7.788 1.854 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -0.824 -8.041 1.566 1.00 1.49 H new ATOM 161 N CYS A 12 0.683 -6.780 4.885 1.00 1.17 N ATOM 162 CA CYS A 12 1.978 -7.084 5.490 1.00 1.51 C ATOM 163 C CYS A 12 2.462 -5.954 6.398 1.00 1.88 C ATOM 164 O CYS A 12 3.001 -6.200 7.478 1.00 2.20 O ATOM 165 CB CYS A 12 3.025 -7.371 4.403 1.00 1.32 C ATOM 166 SG CYS A 12 3.766 -5.887 3.637 1.00 1.76 S ATOM 0 H CYS A 12 0.309 -5.860 5.115 1.00 1.17 H new ATOM 0 HA CYS A 12 1.847 -7.973 6.107 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.822 -7.974 4.837 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.560 -7.972 3.621 1.00 1.32 H new ATOM 171 N GLY A 13 2.263 -4.719 5.955 1.00 2.07 N ATOM 172 CA GLY A 13 2.699 -3.573 6.729 1.00 2.67 C ATOM 173 C GLY A 13 3.689 -2.715 5.964 1.00 2.12 C ATOM 174 O GLY A 13 4.039 -3.039 4.829 1.00 1.94 O ATOM 0 H GLY A 13 1.807 -4.490 5.072 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.833 -2.970 7.004 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.157 -3.915 7.657 1.00 2.67 H new ATOM 178 N PRO A 14 4.164 -1.610 6.560 1.00 2.13 N ATOM 179 CA PRO A 14 5.121 -0.710 5.906 1.00 2.09 C ATOM 180 C PRO A 14 6.511 -1.327 5.793 1.00 2.16 C ATOM 181 O PRO A 14 7.465 -0.851 6.410 1.00 2.62 O ATOM 182 CB PRO A 14 5.145 0.507 6.831 1.00 2.47 C ATOM 183 CG PRO A 14 4.787 -0.034 8.171 1.00 2.68 C ATOM 184 CD PRO A 14 3.810 -1.149 7.917 1.00 2.57 C ATOM 0 HA PRO A 14 4.832 -0.477 4.881 1.00 2.09 H new ATOM 0 HB2 PRO A 14 6.128 0.977 6.843 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.433 1.266 6.507 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.671 -0.400 8.693 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.343 0.739 8.799 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.911 -1.947 8.652 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.779 -0.799 7.967 1.00 2.57 H new ATOM 192 N ASN A 15 6.621 -2.389 4.999 1.00 1.89 N ATOM 193 CA ASN A 15 7.898 -3.071 4.808 1.00 2.09 C ATOM 194 C ASN A 15 8.081 -3.509 3.357 1.00 1.59 C ATOM 195 O ASN A 15 9.123 -3.253 2.752 1.00 1.59 O ATOM 196 CB ASN A 15 7.990 -4.286 5.733 1.00 2.59 C ATOM 197 CG ASN A 15 7.948 -3.902 7.200 1.00 2.94 C ATOM 198 OD1 ASN A 15 8.404 -2.826 7.585 1.00 3.03 O ATOM 199 ND2 ASN A 15 7.399 -4.784 8.027 1.00 3.74 N ATOM 0 H ASN A 15 5.843 -2.795 4.479 1.00 1.89 H new ATOM 0 HA ASN A 15 8.693 -2.368 5.054 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.168 -4.968 5.515 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.915 -4.826 5.528 1.00 2.59 H new ATOM 0 HD21 ASN A 15 7.343 -4.581 9.025 1.00 3.74 H new ATOM 0 HD22 ASN A 15 7.033 -5.664 7.664 1.00 3.74 H new ATOM 206 N ARG A 16 7.067 -4.168 2.805 1.00 1.32 N ATOM 207 CA ARG A 16 7.127 -4.646 1.426 1.00 0.97 C ATOM 208 C ARG A 16 6.501 -3.636 0.467 1.00 1.13 C ATOM 209 O ARG A 16 5.519 -2.974 0.804 1.00 1.54 O ATOM 210 CB ARG A 16 6.412 -5.994 1.304 1.00 0.97 C ATOM 211 CG ARG A 16 6.967 -7.063 2.230 1.00 1.66 C ATOM 212 CD ARG A 16 6.260 -8.394 2.034 1.00 1.96 C ATOM 213 NE ARG A 16 6.775 -9.424 2.935 1.00 2.70 N ATOM 214 CZ ARG A 16 6.565 -10.728 2.767 1.00 3.42 C ATOM 215 NH1 ARG A 16 5.858 -11.166 1.733 1.00 3.70 N ATOM 216 NH2 ARG A 16 7.067 -11.597 3.635 1.00 4.27 N ATOM 0 H ARG A 16 6.195 -4.383 3.289 1.00 1.32 H new ATOM 0 HA ARG A 16 8.176 -4.769 1.156 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.352 -5.854 1.518 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.486 -6.343 0.274 1.00 0.97 H new ATOM 0 HG2 ARG A 16 8.034 -7.187 2.046 1.00 1.66 H new ATOM 0 HG3 ARG A 16 6.857 -6.741 3.266 1.00 1.66 H new ATOM 0 HD2 ARG A 16 5.191 -8.265 2.203 1.00 1.96 H new ATOM 0 HD3 ARG A 16 6.382 -8.721 1.001 1.00 1.96 H new ATOM 0 HE ARG A 16 7.327 -9.126 3.739 1.00 2.70 H new ATOM 0 HH11 ARG A 16 5.472 -10.502 1.061 1.00 3.70 H new ATOM 0 HH12 ARG A 16 5.701 -12.166 1.610 1.00 3.70 H new ATOM 0 HH21 ARG A 16 7.613 -11.266 4.430 1.00 4.27 H new ATOM 0 HH22 ARG A 16 6.907 -12.596 3.507 1.00 4.27 H new ATOM 230 N PRO A 17 7.066 -3.505 -0.748 1.00 1.34 N ATOM 231 CA PRO A 17 6.559 -2.574 -1.759 1.00 1.75 C ATOM 232 C PRO A 17 5.321 -3.109 -2.468 1.00 1.40 C ATOM 233 O PRO A 17 4.977 -4.283 -2.335 1.00 1.74 O ATOM 234 CB PRO A 17 7.727 -2.458 -2.735 1.00 2.56 C ATOM 235 CG PRO A 17 8.414 -3.778 -2.652 1.00 2.62 C ATOM 236 CD PRO A 17 8.245 -4.252 -1.231 1.00 1.72 C ATOM 0 HA PRO A 17 6.247 -1.623 -1.326 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.379 -2.254 -3.748 1.00 2.56 H new ATOM 0 HB3 PRO A 17 8.397 -1.644 -2.458 1.00 2.56 H new ATOM 0 HG2 PRO A 17 7.978 -4.489 -3.354 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.469 -3.684 -2.908 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.083 -5.329 -1.185 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.129 -4.037 -0.630 1.00 1.72 H new ATOM 244 N CYS A 18 4.656 -2.243 -3.226 1.00 1.44 N ATOM 245 CA CYS A 18 3.452 -2.632 -3.954 1.00 1.36 C ATOM 246 C CYS A 18 3.368 -1.899 -5.288 1.00 1.33 C ATOM 247 O CYS A 18 4.081 -0.922 -5.518 1.00 2.27 O ATOM 248 CB CYS A 18 2.203 -2.334 -3.116 1.00 2.19 C ATOM 249 SG CYS A 18 2.401 -2.648 -1.330 1.00 2.85 S ATOM 0 H CYS A 18 4.929 -1.269 -3.352 1.00 1.44 H new ATOM 0 HA CYS A 18 3.503 -3.703 -4.148 1.00 1.36 H new ATOM 0 HB2 CYS A 18 1.924 -1.290 -3.260 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.377 -2.939 -3.489 1.00 2.19 H new ATOM 254 N ARG A 19 2.489 -2.376 -6.165 1.00 0.99 N ATOM 255 CA ARG A 19 2.310 -1.765 -7.476 1.00 1.62 C ATOM 256 C ARG A 19 1.242 -0.679 -7.417 1.00 1.24 C ATOM 257 O ARG A 19 0.066 -0.936 -7.676 1.00 1.80 O ATOM 258 CB ARG A 19 1.924 -2.822 -8.516 1.00 2.73 C ATOM 259 CG ARG A 19 3.047 -3.792 -8.854 1.00 3.50 C ATOM 260 CD ARG A 19 3.291 -4.790 -7.732 1.00 4.02 C ATOM 261 NE ARG A 19 2.100 -5.585 -7.439 1.00 4.81 N ATOM 262 CZ ARG A 19 2.072 -6.582 -6.557 1.00 5.57 C ATOM 263 NH1 ARG A 19 3.164 -6.907 -5.877 1.00 5.63 N ATOM 264 NH2 ARG A 19 0.948 -7.256 -6.354 1.00 6.47 N ATOM 0 H ARG A 19 1.890 -3.183 -5.991 1.00 0.99 H new ATOM 0 HA ARG A 19 3.256 -1.313 -7.772 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.068 -3.387 -8.146 1.00 2.73 H new ATOM 0 HB3 ARG A 19 1.604 -2.320 -9.429 1.00 2.73 H new ATOM 0 HG2 ARG A 19 2.800 -4.329 -9.770 1.00 3.50 H new ATOM 0 HG3 ARG A 19 3.963 -3.234 -9.049 1.00 3.50 H new ATOM 0 HD2 ARG A 19 4.111 -5.453 -8.008 1.00 4.02 H new ATOM 0 HD3 ARG A 19 3.601 -4.257 -6.833 1.00 4.02 H new ATOM 0 HE ARG A 19 1.240 -5.363 -7.940 1.00 4.81 H new ATOM 0 HH11 ARG A 19 4.031 -6.392 -6.029 1.00 5.63 H new ATOM 0 HH12 ARG A 19 3.136 -7.672 -5.203 1.00 5.63 H new ATOM 0 HH21 ARG A 19 0.105 -7.011 -6.874 1.00 6.47 H new ATOM 0 HH22 ARG A 19 0.926 -8.020 -5.678 1.00 6.47 H new ATOM 278 N ASP A 20 1.660 0.535 -7.076 1.00 0.93 N ATOM 279 CA ASP A 20 0.739 1.659 -6.969 1.00 1.08 C ATOM 280 C ASP A 20 1.070 2.748 -7.983 1.00 0.84 C ATOM 281 O ASP A 20 2.236 3.069 -8.208 1.00 1.04 O ATOM 282 CB ASP A 20 0.784 2.244 -5.556 1.00 2.00 C ATOM 283 CG ASP A 20 2.152 2.796 -5.202 1.00 2.82 C ATOM 284 OD1 ASP A 20 2.980 2.030 -4.667 1.00 3.46 O ATOM 285 OD2 ASP A 20 2.393 3.995 -5.460 1.00 3.19 O ATOM 0 H ASP A 20 2.632 0.765 -6.869 1.00 0.93 H new ATOM 0 HA ASP A 20 -0.264 1.288 -7.180 1.00 1.08 H new ATOM 0 HB2 ASP A 20 0.042 3.038 -5.470 1.00 2.00 H new ATOM 0 HB3 ASP A 20 0.510 1.472 -4.837 1.00 2.00 H new ATOM 290 N THR A 21 0.031 3.314 -8.587 1.00 0.99 N ATOM 291 CA THR A 21 0.202 4.384 -9.561 1.00 1.20 C ATOM 292 C THR A 21 0.185 5.740 -8.862 1.00 1.03 C ATOM 293 O THR A 21 0.715 6.725 -9.377 1.00 1.48 O ATOM 294 CB THR A 21 -0.902 4.351 -10.637 1.00 1.78 C ATOM 295 OG1 THR A 21 -0.931 3.065 -11.268 1.00 2.48 O ATOM 296 CG2 THR A 21 -0.671 5.428 -11.687 1.00 2.19 C ATOM 0 H THR A 21 -0.939 3.049 -8.419 1.00 0.99 H new ATOM 0 HA THR A 21 1.164 4.232 -10.050 1.00 1.20 H new ATOM 0 HB THR A 21 -1.858 4.541 -10.149 1.00 1.78 H new ATOM 0 HG1 THR A 21 -1.636 3.051 -11.949 1.00 2.48 H new ATOM 0 HG21 THR A 21 -1.463 5.383 -12.434 1.00 2.19 H new ATOM 0 HG22 THR A 21 -0.677 6.408 -11.210 1.00 2.19 H new ATOM 0 HG23 THR A 21 0.293 5.265 -12.170 1.00 2.19 H new ATOM 304 N GLY A 22 -0.433 5.776 -7.684 1.00 0.81 N ATOM 305 CA GLY A 22 -0.509 7.000 -6.911 1.00 0.92 C ATOM 306 C GLY A 22 -0.360 6.736 -5.425 1.00 0.88 C ATOM 307 O GLY A 22 -0.071 5.610 -5.017 1.00 1.14 O ATOM 0 H GLY A 22 -0.885 4.971 -7.250 1.00 0.81 H new ATOM 0 HA2 GLY A 22 0.272 7.686 -7.239 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -1.464 7.491 -7.099 1.00 0.92 H new ATOM 311 N PHE A 23 -0.557 7.766 -4.612 1.00 1.07 N ATOM 312 CA PHE A 23 -0.439 7.624 -3.159 1.00 1.36 C ATOM 313 C PHE A 23 -1.781 7.248 -2.534 1.00 1.25 C ATOM 314 O PHE A 23 -2.225 7.876 -1.573 1.00 1.95 O ATOM 315 CB PHE A 23 0.084 8.923 -2.539 1.00 1.93 C ATOM 316 CG PHE A 23 -0.354 10.139 -3.294 1.00 2.13 C ATOM 317 CD1 PHE A 23 -1.588 10.714 -3.052 1.00 2.21 C ATOM 318 CD2 PHE A 23 0.459 10.681 -4.273 1.00 2.69 C ATOM 319 CE1 PHE A 23 -2.005 11.811 -3.777 1.00 2.67 C ATOM 320 CE2 PHE A 23 0.051 11.781 -4.996 1.00 3.30 C ATOM 321 CZ PHE A 23 -1.183 12.344 -4.749 1.00 3.20 C ATOM 0 H PHE A 23 -0.798 8.706 -4.928 1.00 1.07 H new ATOM 0 HA PHE A 23 0.270 6.822 -2.955 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -0.264 8.995 -1.508 1.00 1.93 H new ATOM 0 HB3 PHE A 23 1.173 8.893 -2.507 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -2.231 10.301 -2.289 1.00 2.21 H new ATOM 0 HD2 PHE A 23 1.423 10.238 -4.473 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -2.972 12.252 -3.584 1.00 2.67 H new ATOM 0 HE2 PHE A 23 0.696 12.201 -5.754 1.00 3.30 H new ATOM 0 HZ PHE A 23 -1.507 13.204 -5.317 1.00 3.20 H new ATOM 349 N SER A 25 -3.297 3.752 -3.874 1.00 0.83 N ATOM 350 CA SER A 25 -3.671 2.533 -4.579 1.00 0.83 C ATOM 351 C SER A 25 -2.531 1.521 -4.551 1.00 0.74 C ATOM 352 O SER A 25 -1.943 1.205 -5.587 1.00 1.06 O ATOM 353 CB SER A 25 -4.060 2.851 -6.025 1.00 0.96 C ATOM 354 OG SER A 25 -5.163 3.738 -6.073 1.00 1.72 O ATOM 0 HA SER A 25 -4.531 2.097 -4.072 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.210 3.294 -6.544 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.308 1.928 -6.549 1.00 0.96 H new ATOM 0 HG SER A 25 -5.100 4.379 -5.334 1.00 1.72 H new ATOM 360 N CYS A 26 -2.222 1.015 -3.366 1.00 0.57 N ATOM 361 CA CYS A 26 -1.144 0.049 -3.212 1.00 0.56 C ATOM 362 C CYS A 26 -1.679 -1.377 -3.168 1.00 0.52 C ATOM 363 O CYS A 26 -2.319 -1.784 -2.199 1.00 0.76 O ATOM 364 CB CYS A 26 -0.346 0.356 -1.948 1.00 0.82 C ATOM 365 SG CYS A 26 0.324 2.047 -1.895 1.00 1.98 S ATOM 0 H CYS A 26 -2.701 1.257 -2.499 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.488 0.131 -4.079 1.00 0.56 H new ATOM 0 HB2 CYS A 26 -0.986 0.201 -1.079 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.477 -0.354 -1.868 1.00 0.82 H new ATOM 370 N ASP A 27 -1.408 -2.130 -4.228 1.00 0.57 N ATOM 371 CA ASP A 27 -1.855 -3.515 -4.322 1.00 0.82 C ATOM 372 C ASP A 27 -0.666 -4.465 -4.425 1.00 1.04 C ATOM 373 O ASP A 27 -0.087 -4.637 -5.498 1.00 1.17 O ATOM 374 CB ASP A 27 -2.774 -3.696 -5.531 1.00 1.01 C ATOM 375 CG ASP A 27 -4.009 -2.820 -5.455 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.956 -1.673 -5.948 1.00 1.82 O ATOM 377 OD2 ASP A 27 -5.031 -3.280 -4.903 1.00 2.01 O ATOM 0 H ASP A 27 -0.879 -1.803 -5.037 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.410 -3.753 -3.415 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.222 -3.463 -6.442 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -3.077 -4.741 -5.601 1.00 1.01 H new ATOM 382 N CYS A 28 -0.309 -5.080 -3.303 1.00 1.41 N ATOM 383 CA CYS A 28 0.811 -6.015 -3.262 1.00 1.76 C ATOM 384 C CYS A 28 0.382 -7.355 -2.672 1.00 2.29 C ATOM 385 O CYS A 28 -0.049 -8.232 -3.450 1.00 2.84 O ATOM 386 CB CYS A 28 1.970 -5.434 -2.448 1.00 2.09 C ATOM 387 SG CYS A 28 1.456 -4.419 -1.025 1.00 2.38 S ATOM 388 OXT CYS A 28 0.481 -7.515 -1.438 1.00 2.62 O ATOM 0 H CYS A 28 -0.780 -4.948 -2.408 1.00 1.41 H new ATOM 0 HA CYS A 28 1.146 -6.178 -4.286 1.00 1.76 H new ATOM 0 HB2 CYS A 28 2.592 -6.254 -2.088 1.00 2.09 H new ATOM 0 HB3 CYS A 28 2.592 -4.827 -3.106 1.00 2.09 H new