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+ -138:sc= 0.298 (180deg=0.042) USER MOD Single : A 15 ASN : amide:sc= -1.54 K(o=-1.5,f=-3.6!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.190 0.663 -0.872 1.00 1.91 N ATOM 2 CA PHE A 1 -8.375 0.962 0.334 1.00 1.58 C ATOM 3 C PHE A 1 -7.235 1.917 -0.002 1.00 1.22 C ATOM 4 O PHE A 1 -6.603 1.803 -1.053 1.00 1.22 O ATOM 5 CB PHE A 1 -7.813 -0.334 0.925 1.00 1.51 C ATOM 6 CG PHE A 1 -7.009 -1.144 -0.052 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.753 -0.719 -0.454 1.00 0.98 C ATOM 8 CD2 PHE A 1 -7.507 -2.330 -0.564 1.00 1.63 C ATOM 9 CE1 PHE A 1 -5.009 -1.462 -1.349 1.00 1.21 C ATOM 10 CE2 PHE A 1 -6.768 -3.077 -1.462 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.517 -2.644 -1.855 1.00 1.67 C ATOM 0 H1 PHE A 1 -10.199 0.672 -0.620 1.00 1.91 H new ATOM 0 H2 PHE A 1 -9.009 1.383 -1.601 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.933 -0.275 -1.241 1.00 1.91 H new ATOM 0 HA PHE A 1 -9.020 1.442 1.070 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -7.187 -0.090 1.783 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.638 -0.942 1.295 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -5.351 0.204 -0.063 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -8.484 -2.675 -0.258 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -4.031 -1.120 -1.654 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -7.169 -3.999 -1.856 1.00 1.89 H new ATOM 0 HZ PHE A 1 -4.937 -3.227 -2.555 1.00 1.67 H new ATOM 23 N PHE A 2 -6.978 2.862 0.897 1.00 1.12 N ATOM 24 CA PHE A 2 -5.915 3.842 0.698 1.00 0.89 C ATOM 25 C PHE A 2 -4.595 3.341 1.276 1.00 0.68 C ATOM 26 O PHE A 2 -4.571 2.691 2.321 1.00 0.76 O ATOM 27 CB PHE A 2 -6.297 5.173 1.348 1.00 1.09 C ATOM 28 CG PHE A 2 -7.604 5.729 0.855 1.00 1.83 C ATOM 29 CD1 PHE A 2 -8.806 5.210 1.309 1.00 2.03 C ATOM 30 CD2 PHE A 2 -7.629 6.767 -0.062 1.00 2.76 C ATOM 31 CE1 PHE A 2 -10.010 5.719 0.859 1.00 2.97 C ATOM 32 CE2 PHE A 2 -8.829 7.279 -0.516 1.00 3.82 C ATOM 33 CZ PHE A 2 -10.021 6.754 -0.056 1.00 3.88 C ATOM 0 H PHE A 2 -7.492 2.970 1.771 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.786 3.990 -0.374 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -6.353 5.038 2.428 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.508 5.900 1.159 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -8.802 4.399 2.022 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -6.700 7.181 -0.426 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -10.940 5.308 1.222 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -8.835 8.089 -1.230 1.00 3.82 H new ATOM 0 HZ PHE A 2 -10.960 7.152 -0.411 1.00 3.88 H new ATOM 43 N CYS A 3 -3.499 3.650 0.590 1.00 0.57 N ATOM 44 CA CYS A 3 -2.173 3.234 1.037 1.00 0.57 C ATOM 45 C CYS A 3 -1.200 4.413 1.014 1.00 0.61 C ATOM 46 O CYS A 3 -0.855 4.916 -0.056 1.00 0.99 O ATOM 47 CB CYS A 3 -1.649 2.102 0.154 1.00 0.93 C ATOM 48 SG CYS A 3 -2.744 0.647 0.094 1.00 1.70 S ATOM 0 H CYS A 3 -3.502 4.187 -0.277 1.00 0.57 H new ATOM 0 HA CYS A 3 -2.254 2.874 2.063 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -1.507 2.480 -0.858 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -0.670 1.793 0.519 1.00 0.93 H new ATOM 53 N PRO A 4 -0.741 4.870 2.194 1.00 0.70 N ATOM 54 CA PRO A 4 0.184 5.995 2.299 1.00 1.04 C ATOM 55 C PRO A 4 1.647 5.577 2.192 1.00 1.10 C ATOM 56 O PRO A 4 2.501 6.379 1.812 1.00 1.34 O ATOM 57 CB PRO A 4 -0.116 6.534 3.693 1.00 1.45 C ATOM 58 CG PRO A 4 -0.494 5.329 4.491 1.00 1.44 C ATOM 59 CD PRO A 4 -1.090 4.331 3.525 1.00 0.96 C ATOM 0 HA PRO A 4 0.049 6.716 1.493 1.00 1.04 H new ATOM 0 HB2 PRO A 4 0.753 7.035 4.120 1.00 1.45 H new ATOM 0 HB3 PRO A 4 -0.925 7.264 3.670 1.00 1.45 H new ATOM 0 HG2 PRO A 4 0.378 4.908 4.991 1.00 1.44 H new ATOM 0 HG3 PRO A 4 -1.212 5.590 5.268 1.00 1.44 H new ATOM 0 HD2 PRO A 4 -0.674 3.334 3.674 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -2.169 4.248 3.652 1.00 0.96 H new ATOM 67 N PHE A 5 1.936 4.323 2.526 1.00 1.14 N ATOM 68 CA PHE A 5 3.305 3.820 2.469 1.00 1.43 C ATOM 69 C PHE A 5 3.361 2.437 1.828 1.00 1.59 C ATOM 70 O PHE A 5 4.239 1.633 2.140 1.00 1.55 O ATOM 71 CB PHE A 5 3.907 3.767 3.874 1.00 1.70 C ATOM 72 CG PHE A 5 3.666 5.014 4.676 1.00 1.84 C ATOM 73 CD1 PHE A 5 4.367 6.177 4.400 1.00 1.96 C ATOM 74 CD2 PHE A 5 2.736 5.022 5.703 1.00 2.16 C ATOM 75 CE1 PHE A 5 4.144 7.326 5.135 1.00 2.35 C ATOM 76 CE2 PHE A 5 2.508 6.169 6.440 1.00 2.54 C ATOM 77 CZ PHE A 5 3.213 7.322 6.156 1.00 2.60 C ATOM 0 H PHE A 5 1.245 3.640 2.837 1.00 1.14 H new ATOM 0 HA PHE A 5 3.887 4.505 1.852 1.00 1.43 H new ATOM 0 HB2 PHE A 5 3.488 2.914 4.408 1.00 1.70 H new ATOM 0 HB3 PHE A 5 4.981 3.597 3.795 1.00 1.70 H new ATOM 0 HD1 PHE A 5 5.095 6.186 3.602 1.00 1.96 H new ATOM 0 HD2 PHE A 5 2.183 4.122 5.930 1.00 2.16 H new ATOM 0 HE1 PHE A 5 4.697 8.226 4.911 1.00 2.35 H new ATOM 0 HE2 PHE A 5 1.779 6.163 7.237 1.00 2.54 H new ATOM 0 HZ PHE A 5 3.037 8.219 6.731 1.00 2.60 H new ATOM 87 N GLY A 6 2.418 2.164 0.931 1.00 2.04 N ATOM 88 CA GLY A 6 2.386 0.877 0.259 1.00 2.45 C ATOM 89 C GLY A 6 1.586 -0.161 1.020 1.00 2.10 C ATOM 90 O GLY A 6 0.399 0.028 1.282 1.00 1.85 O ATOM 0 H GLY A 6 1.677 2.809 0.658 1.00 2.04 H new ATOM 0 HA2 GLY A 6 1.958 1.002 -0.736 1.00 2.45 H new ATOM 0 HA3 GLY A 6 3.406 0.517 0.124 1.00 2.45 H new ATOM 94 N CYS A 7 2.241 -1.258 1.387 1.00 2.17 N ATOM 95 CA CYS A 7 1.584 -2.340 2.115 1.00 1.90 C ATOM 96 C CYS A 7 1.606 -2.088 3.624 1.00 1.77 C ATOM 97 O CYS A 7 1.732 -3.022 4.416 1.00 1.94 O ATOM 98 CB CYS A 7 2.267 -3.674 1.792 1.00 2.12 C ATOM 99 SG CYS A 7 1.460 -5.139 2.519 1.00 2.20 S ATOM 0 H CYS A 7 3.229 -1.422 1.192 1.00 2.17 H new ATOM 0 HA CYS A 7 0.542 -2.381 1.798 1.00 1.90 H new ATOM 0 HB2 CYS A 7 2.303 -3.796 0.709 1.00 2.12 H new ATOM 0 HB3 CYS A 7 3.298 -3.633 2.142 1.00 2.12 H new ATOM 104 N ALA A 8 1.477 -0.825 4.019 1.00 2.01 N ATOM 105 CA ALA A 8 1.482 -0.465 5.433 1.00 2.15 C ATOM 106 C ALA A 8 0.198 -0.920 6.116 1.00 1.86 C ATOM 107 O ALA A 8 -0.822 -0.234 6.063 1.00 2.17 O ATOM 108 CB ALA A 8 1.666 1.036 5.596 1.00 2.55 C ATOM 0 H ALA A 8 1.368 -0.036 3.382 1.00 2.01 H new ATOM 0 HA ALA A 8 2.319 -0.975 5.911 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.668 1.289 6.656 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.614 1.337 5.149 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.849 1.559 5.099 1.00 2.55 H new ATOM 114 N LEU A 9 0.258 -2.081 6.758 1.00 1.84 N ATOM 115 CA LEU A 9 -0.901 -2.634 7.450 1.00 1.78 C ATOM 116 C LEU A 9 -2.073 -2.798 6.487 1.00 1.36 C ATOM 117 O LEU A 9 -3.234 -2.706 6.885 1.00 1.51 O ATOM 118 CB LEU A 9 -1.305 -1.731 8.616 1.00 2.26 C ATOM 119 CG LEU A 9 -0.226 -1.524 9.680 1.00 2.99 C ATOM 120 CD1 LEU A 9 -0.740 -0.624 10.794 1.00 3.77 C ATOM 121 CD2 LEU A 9 0.232 -2.861 10.242 1.00 3.11 C ATOM 0 H LEU A 9 1.097 -2.658 6.814 1.00 1.84 H new ATOM 0 HA LEU A 9 -0.630 -3.615 7.840 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -1.593 -0.758 8.219 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -2.188 -2.154 9.094 1.00 2.26 H new ATOM 0 HG LEU A 9 0.629 -1.037 9.212 1.00 2.99 H new ATOM 0 HD11 LEU A 9 0.041 -0.488 11.542 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -1.018 0.345 10.380 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -1.612 -1.083 11.260 1.00 3.77 H new ATOM 0 HD21 LEU A 9 1.000 -2.694 10.998 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -0.616 -3.376 10.694 1.00 3.11 H new ATOM 0 HD23 LEU A 9 0.641 -3.473 9.438 1.00 3.11 H new ATOM 133 N VAL A 10 -1.758 -3.039 5.219 1.00 1.09 N ATOM 134 CA VAL A 10 -2.784 -3.208 4.198 1.00 0.95 C ATOM 135 C VAL A 10 -2.962 -4.676 3.824 1.00 0.86 C ATOM 136 O VAL A 10 -4.076 -5.198 3.848 1.00 1.06 O ATOM 137 CB VAL A 10 -2.448 -2.404 2.927 1.00 1.26 C ATOM 138 CG1 VAL A 10 -3.590 -2.479 1.927 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.131 -0.958 3.279 1.00 1.63 C ATOM 0 H VAL A 10 -0.801 -3.122 4.874 1.00 1.09 H new ATOM 0 HA VAL A 10 -3.714 -2.833 4.625 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.564 -2.844 2.465 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -3.333 -1.905 1.037 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -3.764 -3.519 1.650 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -4.494 -2.067 2.376 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -1.896 -0.405 2.369 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -2.994 -0.505 3.766 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.275 -0.927 3.954 1.00 1.63 H new ATOM 149 N ASP A 11 -1.863 -5.340 3.477 1.00 0.96 N ATOM 150 CA ASP A 11 -1.925 -6.747 3.093 1.00 1.15 C ATOM 151 C ASP A 11 -0.639 -7.485 3.442 1.00 1.38 C ATOM 152 O ASP A 11 -0.261 -8.440 2.766 1.00 1.99 O ATOM 153 CB ASP A 11 -2.205 -6.873 1.594 1.00 1.49 C ATOM 154 CG ASP A 11 -2.479 -8.304 1.173 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.636 -8.752 1.310 1.00 2.90 O ATOM 156 OD2 ASP A 11 -1.535 -8.976 0.706 1.00 2.07 O ATOM 0 H ASP A 11 -0.928 -4.932 3.454 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.738 -7.206 3.656 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -3.061 -6.251 1.334 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.351 -6.490 1.035 1.00 1.49 H new ATOM 161 N CYS A 12 0.017 -7.048 4.509 1.00 1.17 N ATOM 162 CA CYS A 12 1.263 -7.674 4.955 1.00 1.51 C ATOM 163 C CYS A 12 1.897 -6.895 6.105 1.00 1.88 C ATOM 164 O CYS A 12 2.378 -7.481 7.074 1.00 2.20 O ATOM 165 CB CYS A 12 2.266 -7.789 3.798 1.00 1.32 C ATOM 166 SG CYS A 12 3.013 -6.206 3.277 1.00 1.76 S ATOM 0 H CYS A 12 -0.290 -6.263 5.084 1.00 1.17 H new ATOM 0 HA CYS A 12 1.011 -8.674 5.308 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.063 -8.472 4.092 1.00 1.32 H new ATOM 0 HB3 CYS A 12 1.762 -8.237 2.941 1.00 1.32 H new ATOM 171 N GLY A 13 1.893 -5.572 5.987 1.00 2.07 N ATOM 172 CA GLY A 13 2.484 -4.731 7.012 1.00 2.67 C ATOM 173 C GLY A 13 3.418 -3.693 6.418 1.00 2.12 C ATOM 174 O GLY A 13 3.890 -3.860 5.293 1.00 1.94 O ATOM 0 H GLY A 13 1.490 -5.066 5.198 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.694 -4.231 7.572 1.00 2.67 H new ATOM 0 HA3 GLY A 13 3.033 -5.352 7.720 1.00 2.67 H new ATOM 178 N PRO A 14 3.709 -2.604 7.148 1.00 2.13 N ATOM 179 CA PRO A 14 4.596 -1.543 6.657 1.00 2.09 C ATOM 180 C PRO A 14 6.052 -1.991 6.566 1.00 2.16 C ATOM 181 O PRO A 14 6.934 -1.401 7.190 1.00 2.62 O ATOM 182 CB PRO A 14 4.435 -0.436 7.703 1.00 2.47 C ATOM 183 CG PRO A 14 4.029 -1.147 8.947 1.00 2.68 C ATOM 184 CD PRO A 14 3.202 -2.323 8.503 1.00 2.57 C ATOM 0 HA PRO A 14 4.338 -1.233 5.645 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.366 0.112 7.846 1.00 2.47 H new ATOM 0 HB3 PRO A 14 3.682 0.290 7.398 1.00 2.47 H new ATOM 0 HG2 PRO A 14 4.902 -1.475 9.511 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.455 -0.491 9.601 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.331 -3.178 9.166 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.138 -2.085 8.493 1.00 2.57 H new ATOM 192 N ASN A 15 6.296 -3.035 5.778 1.00 1.89 N ATOM 193 CA ASN A 15 7.645 -3.566 5.600 1.00 2.09 C ATOM 194 C ASN A 15 7.812 -4.192 4.216 1.00 1.59 C ATOM 195 O ASN A 15 8.689 -5.030 4.011 1.00 1.59 O ATOM 196 CB ASN A 15 7.952 -4.607 6.678 1.00 2.59 C ATOM 197 CG ASN A 15 8.118 -3.992 8.054 1.00 2.94 C ATOM 198 OD1 ASN A 15 8.612 -2.873 8.192 1.00 3.03 O ATOM 199 ND2 ASN A 15 7.706 -4.724 9.083 1.00 3.74 N ATOM 0 H ASN A 15 5.576 -3.531 5.252 1.00 1.89 H new ATOM 0 HA ASN A 15 8.346 -2.736 5.690 1.00 2.09 H new ATOM 0 HB2 ASN A 15 7.147 -5.342 6.707 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.863 -5.142 6.411 1.00 2.59 H new ATOM 0 HD21 ASN A 15 7.793 -4.363 10.033 1.00 3.74 H new ATOM 0 HD22 ASN A 15 7.302 -5.647 8.923 1.00 3.74 H new ATOM 206 N ARG A 16 6.970 -3.782 3.269 1.00 1.32 N ATOM 207 CA ARG A 16 7.032 -4.313 1.912 1.00 0.97 C ATOM 208 C ARG A 16 6.717 -3.230 0.881 1.00 1.13 C ATOM 209 O ARG A 16 5.807 -2.424 1.078 1.00 1.54 O ATOM 210 CB ARG A 16 6.052 -5.479 1.754 1.00 0.97 C ATOM 211 CG ARG A 16 6.366 -6.663 2.653 1.00 1.66 C ATOM 212 CD ARG A 16 7.708 -7.286 2.304 1.00 1.96 C ATOM 213 NE ARG A 16 8.045 -8.396 3.193 1.00 2.70 N ATOM 214 CZ ARG A 16 9.250 -8.958 3.254 1.00 3.42 C ATOM 215 NH1 ARG A 16 10.234 -8.521 2.478 1.00 3.70 N ATOM 216 NH2 ARG A 16 9.471 -9.962 4.092 1.00 4.27 N ATOM 0 H ARG A 16 6.239 -3.086 3.417 1.00 1.32 H new ATOM 0 HA ARG A 16 8.047 -4.669 1.738 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.043 -5.127 1.970 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.058 -5.810 0.716 1.00 0.97 H new ATOM 0 HG2 ARG A 16 6.373 -6.339 3.694 1.00 1.66 H new ATOM 0 HG3 ARG A 16 5.580 -7.412 2.558 1.00 1.66 H new ATOM 0 HD2 ARG A 16 7.686 -7.641 1.274 1.00 1.96 H new ATOM 0 HD3 ARG A 16 8.487 -6.526 2.363 1.00 1.96 H new ATOM 0 HE ARG A 16 7.314 -8.762 3.803 1.00 2.70 H new ATOM 0 HH11 ARG A 16 10.069 -7.750 1.830 1.00 3.70 H new ATOM 0 HH12 ARG A 16 11.155 -8.956 2.529 1.00 3.70 H new ATOM 0 HH21 ARG A 16 8.718 -10.303 4.689 1.00 4.27 H new ATOM 0 HH22 ARG A 16 10.394 -10.393 4.139 1.00 4.27 H new ATOM 230 N PRO A 17 7.467 -3.199 -0.236 1.00 1.34 N ATOM 231 CA PRO A 17 7.259 -2.215 -1.299 1.00 1.75 C ATOM 232 C PRO A 17 6.121 -2.608 -2.236 1.00 1.40 C ATOM 233 O PRO A 17 6.204 -3.614 -2.940 1.00 1.74 O ATOM 234 CB PRO A 17 8.593 -2.235 -2.042 1.00 2.56 C ATOM 235 CG PRO A 17 9.081 -3.635 -1.890 1.00 2.62 C ATOM 236 CD PRO A 17 8.583 -4.116 -0.549 1.00 1.72 C ATOM 0 HA PRO A 17 6.979 -1.236 -0.910 1.00 1.75 H new ATOM 0 HB2 PRO A 17 8.467 -1.970 -3.092 1.00 2.56 H new ATOM 0 HB3 PRO A 17 9.297 -1.520 -1.615 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.704 -4.267 -2.694 1.00 2.62 H new ATOM 0 HG3 PRO A 17 10.169 -3.674 -1.937 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.248 -5.152 -0.595 1.00 1.72 H new ATOM 0 HD3 PRO A 17 9.365 -4.067 0.209 1.00 1.72 H new ATOM 244 N CYS A 18 5.059 -1.809 -2.241 1.00 1.44 N ATOM 245 CA CYS A 18 3.906 -2.077 -3.091 1.00 1.36 C ATOM 246 C CYS A 18 3.975 -1.254 -4.375 1.00 1.33 C ATOM 247 O CYS A 18 4.839 -0.391 -4.525 1.00 2.27 O ATOM 248 CB CYS A 18 2.610 -1.766 -2.341 1.00 2.19 C ATOM 249 SG CYS A 18 1.321 -3.038 -2.537 1.00 2.85 S ATOM 0 H CYS A 18 4.974 -0.971 -1.666 1.00 1.44 H new ATOM 0 HA CYS A 18 3.919 -3.134 -3.356 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.834 -1.650 -1.281 1.00 2.19 H new ATOM 0 HB3 CYS A 18 2.220 -0.810 -2.691 1.00 2.19 H new ATOM 254 N ARG A 19 3.058 -1.529 -5.298 1.00 0.99 N ATOM 255 CA ARG A 19 3.016 -0.816 -6.569 1.00 1.62 C ATOM 256 C ARG A 19 1.937 0.262 -6.557 1.00 1.24 C ATOM 257 O ARG A 19 0.743 -0.040 -6.589 1.00 1.80 O ATOM 258 CB ARG A 19 2.761 -1.794 -7.718 1.00 2.73 C ATOM 259 CG ARG A 19 3.840 -2.854 -7.866 1.00 3.50 C ATOM 260 CD ARG A 19 5.197 -2.231 -8.152 1.00 4.02 C ATOM 261 NE ARG A 19 6.238 -3.242 -8.325 1.00 4.81 N ATOM 262 CZ ARG A 19 7.514 -2.957 -8.576 1.00 5.57 C ATOM 263 NH1 ARG A 19 7.910 -1.695 -8.683 1.00 5.63 N ATOM 264 NH2 ARG A 19 8.396 -3.937 -8.719 1.00 6.47 N ATOM 0 H ARG A 19 2.335 -2.240 -5.189 1.00 0.99 H new ATOM 0 HA ARG A 19 3.983 -0.334 -6.716 1.00 1.62 H new ATOM 0 HB2 ARG A 19 1.801 -2.285 -7.560 1.00 2.73 H new ATOM 0 HB3 ARG A 19 2.683 -1.234 -8.650 1.00 2.73 H new ATOM 0 HG2 ARG A 19 3.896 -3.448 -6.954 1.00 3.50 H new ATOM 0 HG3 ARG A 19 3.574 -3.536 -8.674 1.00 3.50 H new ATOM 0 HD2 ARG A 19 5.133 -1.619 -9.052 1.00 4.02 H new ATOM 0 HD3 ARG A 19 5.470 -1.566 -7.333 1.00 4.02 H new ATOM 0 HE ARG A 19 5.971 -4.224 -8.249 1.00 4.81 H new ATOM 0 HH11 ARG A 19 7.236 -0.938 -8.573 1.00 5.63 H new ATOM 0 HH12 ARG A 19 8.889 -1.482 -8.875 1.00 5.63 H new ATOM 0 HH21 ARG A 19 8.097 -4.909 -8.637 1.00 6.47 H new ATOM 0 HH22 ARG A 19 9.374 -3.719 -8.911 1.00 6.47 H new ATOM 278 N ASP A 20 2.364 1.520 -6.512 1.00 0.93 N ATOM 279 CA ASP A 20 1.436 2.644 -6.501 1.00 1.08 C ATOM 280 C ASP A 20 1.206 3.169 -7.914 1.00 0.84 C ATOM 281 O ASP A 20 2.069 3.833 -8.489 1.00 1.04 O ATOM 282 CB ASP A 20 1.971 3.765 -5.609 1.00 2.00 C ATOM 283 CG ASP A 20 2.168 3.318 -4.173 1.00 2.82 C ATOM 284 OD1 ASP A 20 3.274 2.837 -3.847 1.00 3.46 O ATOM 285 OD2 ASP A 20 1.217 3.450 -3.375 1.00 3.19 O ATOM 0 H ASP A 20 3.348 1.786 -6.483 1.00 0.93 H new ATOM 0 HA ASP A 20 0.484 2.295 -6.101 1.00 1.08 H new ATOM 0 HB2 ASP A 20 2.920 4.122 -6.009 1.00 2.00 H new ATOM 0 HB3 ASP A 20 1.278 4.606 -5.633 1.00 2.00 H new ATOM 290 N THR A 21 0.036 2.870 -8.469 1.00 0.99 N ATOM 291 CA THR A 21 -0.305 3.308 -9.816 1.00 1.20 C ATOM 292 C THR A 21 -1.080 4.623 -9.791 1.00 1.03 C ATOM 293 O THR A 21 -1.008 5.413 -10.732 1.00 1.48 O ATOM 294 CB THR A 21 -1.141 2.245 -10.557 1.00 1.78 C ATOM 295 OG1 THR A 21 -0.450 0.990 -10.550 1.00 2.48 O ATOM 296 CG2 THR A 21 -1.412 2.669 -11.994 1.00 2.19 C ATOM 0 H THR A 21 -0.692 2.326 -8.006 1.00 0.99 H new ATOM 0 HA THR A 21 0.635 3.456 -10.347 1.00 1.20 H new ATOM 0 HB THR A 21 -2.095 2.141 -10.040 1.00 1.78 H new ATOM 0 HG1 THR A 21 -0.987 0.318 -11.021 1.00 2.48 H new ATOM 0 HG21 THR A 21 -2.003 1.902 -12.494 1.00 2.19 H new ATOM 0 HG22 THR A 21 -1.961 3.611 -11.998 1.00 2.19 H new ATOM 0 HG23 THR A 21 -0.466 2.798 -12.520 1.00 2.19 H new ATOM 304 N GLY A 22 -1.820 4.851 -8.710 1.00 0.81 N ATOM 305 CA GLY A 22 -2.598 6.071 -8.590 1.00 0.92 C ATOM 306 C GLY A 22 -2.431 6.740 -7.239 1.00 0.88 C ATOM 307 O GLY A 22 -1.391 6.606 -6.595 1.00 1.14 O ATOM 0 H GLY A 22 -1.895 4.214 -7.917 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -2.300 6.766 -9.375 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -3.652 5.843 -8.750 1.00 0.92 H new ATOM 311 N PHE A 23 -3.462 7.462 -6.811 1.00 1.07 N ATOM 312 CA PHE A 23 -3.429 8.160 -5.523 1.00 1.36 C ATOM 313 C PHE A 23 -3.960 7.266 -4.407 1.00 1.25 C ATOM 314 O PHE A 23 -5.134 6.894 -4.401 1.00 1.95 O ATOM 315 CB PHE A 23 -4.252 9.449 -5.599 1.00 1.93 C ATOM 316 CG PHE A 23 -5.413 9.338 -6.537 1.00 2.13 C ATOM 317 CD1 PHE A 23 -6.611 8.790 -6.117 1.00 2.21 C ATOM 318 CD2 PHE A 23 -5.289 9.750 -7.852 1.00 2.69 C ATOM 319 CE1 PHE A 23 -7.667 8.653 -6.994 1.00 2.67 C ATOM 320 CE2 PHE A 23 -6.341 9.622 -8.731 1.00 3.30 C ATOM 321 CZ PHE A 23 -7.530 9.071 -8.302 1.00 3.20 C ATOM 0 H PHE A 23 -4.330 7.581 -7.333 1.00 1.07 H new ATOM 0 HA PHE A 23 -2.393 8.412 -5.298 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -4.617 9.701 -4.603 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -3.608 10.268 -5.919 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.721 8.466 -5.093 1.00 2.21 H new ATOM 0 HD2 PHE A 23 -4.357 10.177 -8.193 1.00 2.69 H new ATOM 0 HE1 PHE A 23 -8.598 8.220 -6.658 1.00 2.67 H new ATOM 0 HE2 PHE A 23 -6.235 9.952 -9.754 1.00 3.30 H new ATOM 0 HZ PHE A 23 -8.355 8.966 -8.991 1.00 3.20 H new ATOM 349 N SER A 25 -3.293 4.005 -3.596 1.00 0.83 N ATOM 350 CA SER A 25 -3.743 2.730 -4.138 1.00 0.83 C ATOM 351 C SER A 25 -2.566 1.779 -4.304 1.00 0.74 C ATOM 352 O SER A 25 -1.941 1.726 -5.363 1.00 1.06 O ATOM 353 CB SER A 25 -4.443 2.939 -5.482 1.00 0.96 C ATOM 354 OG SER A 25 -4.886 1.707 -6.023 1.00 1.72 O ATOM 0 HA SER A 25 -4.453 2.290 -3.438 1.00 0.83 H new ATOM 0 HB2 SER A 25 -5.293 3.609 -5.353 1.00 0.96 H new ATOM 0 HB3 SER A 25 -3.759 3.422 -6.180 1.00 0.96 H new ATOM 0 HG SER A 25 -5.331 1.868 -6.881 1.00 1.72 H new ATOM 360 N CYS A 26 -2.268 1.030 -3.250 1.00 0.57 N ATOM 361 CA CYS A 26 -1.156 0.089 -3.275 1.00 0.56 C ATOM 362 C CYS A 26 -1.608 -1.284 -3.763 1.00 0.52 C ATOM 363 O CYS A 26 -2.460 -1.927 -3.149 1.00 0.76 O ATOM 364 CB CYS A 26 -0.520 -0.027 -1.886 1.00 0.82 C ATOM 365 SG CYS A 26 -1.568 -0.841 -0.634 1.00 1.98 S ATOM 0 H CYS A 26 -2.780 1.056 -2.368 1.00 0.57 H new ATOM 0 HA CYS A 26 -0.411 0.470 -3.973 1.00 0.56 H new ATOM 0 HB2 CYS A 26 0.414 -0.581 -1.974 1.00 0.82 H new ATOM 0 HB3 CYS A 26 -0.266 0.972 -1.533 1.00 0.82 H new ATOM 370 N ASP A 27 -1.035 -1.722 -4.877 1.00 0.57 N ATOM 371 CA ASP A 27 -1.369 -3.019 -5.451 1.00 0.82 C ATOM 372 C ASP A 27 -0.147 -3.933 -5.469 1.00 1.04 C ATOM 373 O ASP A 27 0.699 -3.837 -6.357 1.00 1.17 O ATOM 374 CB ASP A 27 -1.914 -2.849 -6.870 1.00 1.01 C ATOM 375 CG ASP A 27 -3.166 -1.995 -6.909 1.00 1.35 C ATOM 376 OD1 ASP A 27 -4.274 -2.559 -6.792 1.00 1.82 O ATOM 377 OD2 ASP A 27 -3.039 -0.761 -7.056 1.00 2.01 O ATOM 0 H ASP A 27 -0.335 -1.197 -5.402 1.00 0.57 H new ATOM 0 HA ASP A 27 -2.137 -3.478 -4.829 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -1.148 -2.395 -7.499 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -2.133 -3.830 -7.292 1.00 1.01 H new ATOM 382 N CYS A 28 -0.064 -4.819 -4.482 1.00 1.41 N ATOM 383 CA CYS A 28 1.053 -5.750 -4.382 1.00 1.76 C ATOM 384 C CYS A 28 0.754 -7.041 -5.136 1.00 2.29 C ATOM 385 O CYS A 28 0.198 -7.972 -4.516 1.00 2.84 O ATOM 386 CB CYS A 28 1.358 -6.064 -2.915 1.00 2.09 C ATOM 387 SG CYS A 28 2.276 -4.757 -2.034 1.00 2.38 S ATOM 388 OXT CYS A 28 1.076 -7.111 -6.341 1.00 2.62 O ATOM 0 H CYS A 28 -0.758 -4.912 -3.740 1.00 1.41 H new ATOM 0 HA CYS A 28 1.925 -5.278 -4.834 1.00 1.76 H new ATOM 0 HB2 CYS A 28 0.418 -6.245 -2.393 1.00 2.09 H new ATOM 0 HB3 CYS A 28 1.933 -6.989 -2.867 1.00 2.09 H new