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+ -145:sc= 0.877 (180deg=0.0174) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.668 F(o=-1.8,f=-0.67) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 25:sc= 0.0488 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.952 0.439 -0.368 1.00 1.91 N ATOM 2 CA PHE A 1 -8.040 0.765 0.758 1.00 1.58 C ATOM 3 C PHE A 1 -6.894 1.655 0.291 1.00 1.22 C ATOM 4 O PHE A 1 -6.239 1.369 -0.711 1.00 1.22 O ATOM 5 CB PHE A 1 -7.481 -0.518 1.373 1.00 1.51 C ATOM 6 CG PHE A 1 -6.777 -1.399 0.380 1.00 1.21 C ATOM 7 CD1 PHE A 1 -7.477 -2.358 -0.333 1.00 0.98 C ATOM 8 CD2 PHE A 1 -5.416 -1.266 0.159 1.00 1.63 C ATOM 9 CE1 PHE A 1 -6.833 -3.169 -1.248 1.00 1.21 C ATOM 10 CE2 PHE A 1 -4.766 -2.074 -0.754 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.475 -3.026 -1.458 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.930 0.385 -0.018 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.885 1.180 -1.095 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.681 -0.476 -0.781 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.613 1.305 1.512 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.787 -0.257 2.172 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.297 -1.078 1.830 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -8.539 -2.473 -0.172 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -4.857 -0.522 0.707 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -7.390 -3.913 -1.798 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -3.704 -1.961 -0.917 1.00 1.89 H new ATOM 0 HZ PHE A 1 -4.969 -3.658 -2.172 1.00 1.67 H new ATOM 23 N PHE A 2 -6.657 2.737 1.025 1.00 1.12 N ATOM 24 CA PHE A 2 -5.590 3.671 0.688 1.00 0.89 C ATOM 25 C PHE A 2 -4.283 3.277 1.371 1.00 0.68 C ATOM 26 O PHE A 2 -4.291 2.649 2.428 1.00 0.76 O ATOM 27 CB PHE A 2 -5.984 5.092 1.094 1.00 1.09 C ATOM 28 CG PHE A 2 -7.322 5.519 0.561 1.00 1.83 C ATOM 29 CD1 PHE A 2 -7.449 5.985 -0.737 1.00 2.76 C ATOM 30 CD2 PHE A 2 -8.452 5.453 1.360 1.00 2.03 C ATOM 31 CE1 PHE A 2 -8.680 6.378 -1.230 1.00 3.82 C ATOM 32 CE2 PHE A 2 -9.685 5.844 0.873 1.00 2.97 C ATOM 33 CZ PHE A 2 -9.799 6.307 -0.423 1.00 3.88 C ATOM 0 H PHE A 2 -7.190 2.989 1.857 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.438 3.637 -0.391 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.997 5.160 2.182 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -5.222 5.787 0.740 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -6.577 6.042 -1.371 1.00 2.76 H new ATOM 0 HD2 PHE A 2 -8.368 5.092 2.374 1.00 2.03 H new ATOM 0 HE1 PHE A 2 -8.766 6.740 -2.244 1.00 3.82 H new ATOM 0 HE2 PHE A 2 -10.559 5.787 1.506 1.00 2.97 H new ATOM 0 HZ PHE A 2 -10.762 6.613 -0.805 1.00 3.88 H new ATOM 43 N CYS A 3 -3.163 3.651 0.758 1.00 0.57 N ATOM 44 CA CYS A 3 -1.850 3.337 1.310 1.00 0.57 C ATOM 45 C CYS A 3 -0.885 4.504 1.106 1.00 0.61 C ATOM 46 O CYS A 3 -0.945 5.196 0.089 1.00 0.99 O ATOM 47 CB CYS A 3 -1.292 2.071 0.656 1.00 0.93 C ATOM 48 SG CYS A 3 -2.511 0.728 0.477 1.00 1.70 S ATOM 0 H CYS A 3 -3.139 4.171 -0.119 1.00 0.57 H new ATOM 0 HA CYS A 3 -1.959 3.164 2.381 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.901 2.326 -0.329 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -0.452 1.708 1.249 1.00 0.93 H new ATOM 53 N PRO A 4 0.021 4.737 2.074 1.00 0.70 N ATOM 54 CA PRO A 4 0.995 5.830 1.997 1.00 1.04 C ATOM 55 C PRO A 4 2.165 5.506 1.072 1.00 1.10 C ATOM 56 O PRO A 4 2.553 6.320 0.235 1.00 1.34 O ATOM 57 CB PRO A 4 1.474 5.969 3.441 1.00 1.45 C ATOM 58 CG PRO A 4 1.334 4.604 4.021 1.00 1.44 C ATOM 59 CD PRO A 4 0.168 3.955 3.319 1.00 0.96 C ATOM 0 HA PRO A 4 0.558 6.740 1.586 1.00 1.04 H new ATOM 0 HB2 PRO A 4 2.507 6.313 3.484 1.00 1.45 H new ATOM 0 HB3 PRO A 4 0.874 6.695 3.989 1.00 1.45 H new ATOM 0 HG2 PRO A 4 2.246 4.025 3.874 1.00 1.44 H new ATOM 0 HG3 PRO A 4 1.159 4.656 5.096 1.00 1.44 H new ATOM 0 HD2 PRO A 4 0.363 2.903 3.109 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -0.737 3.996 3.926 1.00 0.96 H new ATOM 67 N PHE A 5 2.724 4.313 1.235 1.00 1.14 N ATOM 68 CA PHE A 5 3.851 3.870 0.420 1.00 1.43 C ATOM 69 C PHE A 5 3.829 2.356 0.261 1.00 1.59 C ATOM 70 O PHE A 5 3.950 1.832 -0.847 1.00 1.55 O ATOM 71 CB PHE A 5 5.180 4.321 1.039 1.00 1.70 C ATOM 72 CG PHE A 5 5.091 4.633 2.507 1.00 1.84 C ATOM 73 CD1 PHE A 5 5.167 3.623 3.452 1.00 1.96 C ATOM 74 CD2 PHE A 5 4.923 5.939 2.939 1.00 2.16 C ATOM 75 CE1 PHE A 5 5.078 3.911 4.802 1.00 2.35 C ATOM 76 CE2 PHE A 5 4.832 6.232 4.285 1.00 2.54 C ATOM 77 CZ PHE A 5 4.909 5.218 5.217 1.00 2.60 C ATOM 0 H PHE A 5 2.414 3.631 1.927 1.00 1.14 H new ATOM 0 HA PHE A 5 3.759 4.326 -0.566 1.00 1.43 H new ATOM 0 HB2 PHE A 5 5.924 3.539 0.888 1.00 1.70 H new ATOM 0 HB3 PHE A 5 5.535 5.206 0.510 1.00 1.70 H new ATOM 0 HD1 PHE A 5 5.297 2.600 3.131 1.00 1.96 H new ATOM 0 HD2 PHE A 5 4.863 6.737 2.214 1.00 2.16 H new ATOM 0 HE1 PHE A 5 5.140 3.116 5.530 1.00 2.35 H new ATOM 0 HE2 PHE A 5 4.701 7.254 4.608 1.00 2.54 H new ATOM 0 HZ PHE A 5 4.837 5.446 6.270 1.00 2.60 H new ATOM 87 N GLY A 6 3.672 1.657 1.380 1.00 2.04 N ATOM 88 CA GLY A 6 3.622 0.208 1.352 1.00 2.45 C ATOM 89 C GLY A 6 2.227 -0.309 1.637 1.00 2.10 C ATOM 90 O GLY A 6 1.262 0.114 1.003 1.00 1.85 O ATOM 0 H GLY A 6 3.578 2.070 2.308 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.950 -0.149 0.376 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.317 -0.195 2.089 1.00 2.45 H new ATOM 94 N CYS A 7 2.115 -1.222 2.594 1.00 2.17 N ATOM 95 CA CYS A 7 0.821 -1.781 2.959 1.00 1.90 C ATOM 96 C CYS A 7 0.167 -0.957 4.062 1.00 1.77 C ATOM 97 O CYS A 7 -0.721 -0.146 3.803 1.00 1.94 O ATOM 98 CB CYS A 7 0.965 -3.233 3.417 1.00 2.12 C ATOM 99 SG CYS A 7 1.486 -4.391 2.113 1.00 2.20 S ATOM 0 H CYS A 7 2.902 -1.589 3.129 1.00 2.17 H new ATOM 0 HA CYS A 7 0.186 -1.752 2.073 1.00 1.90 H new ATOM 0 HB2 CYS A 7 1.689 -3.273 4.231 1.00 2.12 H new ATOM 0 HB3 CYS A 7 0.011 -3.569 3.823 1.00 2.12 H new ATOM 104 N ALA A 8 0.627 -1.159 5.292 1.00 2.01 N ATOM 105 CA ALA A 8 0.083 -0.449 6.443 1.00 2.15 C ATOM 106 C ALA A 8 -1.339 -0.912 6.732 1.00 1.86 C ATOM 107 O ALA A 8 -2.305 -0.211 6.429 1.00 2.17 O ATOM 108 CB ALA A 8 0.122 1.056 6.216 1.00 2.55 C ATOM 0 H ALA A 8 1.378 -1.811 5.518 1.00 2.01 H new ATOM 0 HA ALA A 8 0.702 -0.678 7.310 1.00 2.15 H new ATOM 0 HB1 ALA A 8 -0.289 1.566 7.087 1.00 2.55 H new ATOM 0 HB2 ALA A 8 1.153 1.374 6.062 1.00 2.55 H new ATOM 0 HB3 ALA A 8 -0.470 1.307 5.336 1.00 2.55 H new ATOM 114 N LEU A 9 -1.458 -2.101 7.317 1.00 1.84 N ATOM 115 CA LEU A 9 -2.760 -2.674 7.645 1.00 1.78 C ATOM 116 C LEU A 9 -3.508 -3.074 6.376 1.00 1.36 C ATOM 117 O LEU A 9 -4.738 -3.048 6.333 1.00 1.51 O ATOM 118 CB LEU A 9 -3.595 -1.679 8.460 1.00 2.26 C ATOM 119 CG LEU A 9 -4.852 -2.262 9.109 1.00 2.99 C ATOM 120 CD1 LEU A 9 -4.489 -3.396 10.055 1.00 3.77 C ATOM 121 CD2 LEU A 9 -5.619 -1.176 9.848 1.00 3.11 C ATOM 0 H LEU A 9 -0.665 -2.688 7.574 1.00 1.84 H new ATOM 0 HA LEU A 9 -2.596 -3.568 8.247 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -2.965 -1.255 9.242 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -3.890 -0.857 7.808 1.00 2.26 H new ATOM 0 HG LEU A 9 -5.491 -2.664 8.323 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -5.396 -3.798 10.507 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.980 -4.184 9.500 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -3.830 -3.020 10.837 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -6.510 -1.606 10.304 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -4.985 -0.747 10.624 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -5.912 -0.395 9.146 1.00 3.11 H new ATOM 133 N VAL A 10 -2.756 -3.442 5.341 1.00 1.09 N ATOM 134 CA VAL A 10 -3.352 -3.847 4.072 1.00 0.95 C ATOM 135 C VAL A 10 -3.178 -5.346 3.825 1.00 0.86 C ATOM 136 O VAL A 10 -4.107 -6.124 4.040 1.00 1.06 O ATOM 137 CB VAL A 10 -2.751 -3.054 2.893 1.00 1.26 C ATOM 138 CG1 VAL A 10 -3.415 -3.448 1.581 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.890 -1.561 3.141 1.00 1.63 C ATOM 0 H VAL A 10 -1.736 -3.468 5.357 1.00 1.09 H new ATOM 0 HA VAL A 10 -4.417 -3.626 4.138 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.691 -3.296 2.817 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -2.975 -2.876 0.764 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -3.263 -4.512 1.402 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -4.483 -3.238 1.636 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -2.462 -1.012 2.302 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -3.945 -1.306 3.242 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -2.363 -1.294 4.057 1.00 1.63 H new ATOM 149 N ASP A 11 -1.992 -5.751 3.373 1.00 0.96 N ATOM 150 CA ASP A 11 -1.732 -7.161 3.100 1.00 1.15 C ATOM 151 C ASP A 11 -0.264 -7.514 3.307 1.00 1.38 C ATOM 152 O ASP A 11 0.277 -8.377 2.615 1.00 1.99 O ATOM 153 CB ASP A 11 -2.145 -7.510 1.670 1.00 1.49 C ATOM 154 CG ASP A 11 -2.111 -9.002 1.406 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.101 -9.688 1.736 1.00 2.90 O ATOM 156 OD2 ASP A 11 -1.092 -9.487 0.867 1.00 2.07 O ATOM 0 H ASP A 11 -1.204 -5.129 3.190 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.325 -7.744 3.805 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -3.151 -7.134 1.483 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.480 -7.005 0.969 1.00 1.49 H new ATOM 161 N CYS A 12 0.371 -6.857 4.269 1.00 1.17 N ATOM 162 CA CYS A 12 1.783 -7.108 4.561 1.00 1.51 C ATOM 163 C CYS A 12 2.310 -6.169 5.645 1.00 1.88 C ATOM 164 O CYS A 12 3.271 -6.493 6.343 1.00 2.20 O ATOM 165 CB CYS A 12 2.636 -6.962 3.288 1.00 1.32 C ATOM 166 SG CYS A 12 3.148 -5.252 2.894 1.00 1.76 S ATOM 0 H CYS A 12 -0.064 -6.149 4.860 1.00 1.17 H new ATOM 0 HA CYS A 12 1.859 -8.131 4.929 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.529 -7.577 3.395 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.073 -7.361 2.444 1.00 1.32 H new ATOM 171 N GLY A 13 1.680 -5.007 5.782 1.00 2.07 N ATOM 172 CA GLY A 13 2.122 -4.039 6.765 1.00 2.67 C ATOM 173 C GLY A 13 3.290 -3.221 6.250 1.00 2.12 C ATOM 174 O GLY A 13 3.695 -3.382 5.099 1.00 1.94 O ATOM 0 H GLY A 13 0.872 -4.720 5.230 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.296 -3.375 7.021 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.412 -4.555 7.680 1.00 2.67 H new ATOM 178 N PRO A 14 3.861 -2.331 7.075 1.00 2.13 N ATOM 179 CA PRO A 14 4.996 -1.500 6.664 1.00 2.09 C ATOM 180 C PRO A 14 6.273 -2.320 6.490 1.00 2.16 C ATOM 181 O PRO A 14 7.269 -2.089 7.176 1.00 2.62 O ATOM 182 CB PRO A 14 5.142 -0.503 7.815 1.00 2.47 C ATOM 183 CG PRO A 14 4.563 -1.201 8.997 1.00 2.68 C ATOM 184 CD PRO A 14 3.451 -2.064 8.467 1.00 2.57 C ATOM 0 HA PRO A 14 4.831 -1.024 5.697 1.00 2.09 H new ATOM 0 HB2 PRO A 14 6.187 -0.242 7.982 1.00 2.47 H new ATOM 0 HB3 PRO A 14 4.611 0.425 7.604 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.318 -1.804 9.502 1.00 2.68 H new ATOM 0 HG3 PRO A 14 4.186 -0.485 9.727 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.349 -2.986 9.040 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.489 -1.553 8.512 1.00 2.57 H new ATOM 192 N ASN A 15 6.234 -3.277 5.564 1.00 1.89 N ATOM 193 CA ASN A 15 7.383 -4.138 5.300 1.00 2.09 C ATOM 194 C ASN A 15 7.606 -4.309 3.799 1.00 1.59 C ATOM 195 O ASN A 15 8.620 -3.865 3.260 1.00 1.59 O ATOM 196 CB ASN A 15 7.180 -5.509 5.952 1.00 2.59 C ATOM 197 CG ASN A 15 6.908 -5.420 7.443 1.00 2.94 C ATOM 198 OD1 ASN A 15 7.553 -4.472 8.115 1.00 3.03 O flip ATOM 199 ND2 ASN A 15 6.130 -6.204 7.988 1.00 3.74 N flip ATOM 0 H ASN A 15 5.418 -3.475 4.984 1.00 1.89 H new ATOM 0 HA ASN A 15 8.265 -3.662 5.729 1.00 2.09 H new ATOM 0 HB2 ASN A 15 6.347 -6.017 5.466 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.067 -6.120 5.786 1.00 2.59 H new ATOM 0 HD21 ASN A 15 5.655 -6.918 7.436 1.00 3.74 H new ATOM 0 HD22 ASN A 15 5.961 -6.140 8.992 1.00 3.74 H new ATOM 206 N ARG A 16 6.655 -4.956 3.129 1.00 1.32 N ATOM 207 CA ARG A 16 6.755 -5.184 1.690 1.00 0.97 C ATOM 208 C ARG A 16 6.121 -4.030 0.914 1.00 1.13 C ATOM 209 O ARG A 16 4.898 -3.898 0.876 1.00 1.54 O ATOM 210 CB ARG A 16 6.077 -6.502 1.303 1.00 0.97 C ATOM 211 CG ARG A 16 6.789 -7.740 1.829 1.00 1.66 C ATOM 212 CD ARG A 16 6.720 -7.827 3.346 1.00 1.96 C ATOM 213 NE ARG A 16 7.198 -9.116 3.841 1.00 2.70 N ATOM 214 CZ ARG A 16 6.963 -9.572 5.068 1.00 3.42 C ATOM 215 NH1 ARG A 16 6.259 -8.849 5.931 1.00 3.70 N ATOM 216 NH2 ARG A 16 7.433 -10.757 5.437 1.00 4.27 N ATOM 0 H ARG A 16 5.809 -5.331 3.558 1.00 1.32 H new ATOM 0 HA ARG A 16 7.813 -5.242 1.433 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.054 -6.497 1.678 1.00 0.97 H new ATOM 0 HB3 ARG A 16 6.018 -6.563 0.216 1.00 0.97 H new ATOM 0 HG2 ARG A 16 6.339 -8.632 1.393 1.00 1.66 H new ATOM 0 HG3 ARG A 16 7.832 -7.722 1.513 1.00 1.66 H new ATOM 0 HD2 ARG A 16 7.317 -7.027 3.783 1.00 1.96 H new ATOM 0 HD3 ARG A 16 5.692 -7.672 3.672 1.00 1.96 H new ATOM 0 HE ARG A 16 7.744 -9.701 3.208 1.00 2.70 H new ATOM 0 HH11 ARG A 16 5.894 -7.937 5.655 1.00 3.70 H new ATOM 0 HH12 ARG A 16 6.083 -9.205 6.870 1.00 3.70 H new ATOM 0 HH21 ARG A 16 7.975 -11.318 4.780 1.00 4.27 H new ATOM 0 HH22 ARG A 16 7.253 -11.107 6.378 1.00 4.27 H new ATOM 230 N PRO A 17 6.947 -3.175 0.281 1.00 1.34 N ATOM 231 CA PRO A 17 6.455 -2.029 -0.490 1.00 1.75 C ATOM 232 C PRO A 17 5.777 -2.448 -1.792 1.00 1.40 C ATOM 233 O PRO A 17 6.238 -3.360 -2.479 1.00 1.74 O ATOM 234 CB PRO A 17 7.725 -1.230 -0.786 1.00 2.56 C ATOM 235 CG PRO A 17 8.818 -2.241 -0.767 1.00 2.62 C ATOM 236 CD PRO A 17 8.421 -3.256 0.268 1.00 1.72 C ATOM 0 HA PRO A 17 5.697 -1.468 0.057 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.663 -0.731 -1.753 1.00 2.56 H new ATOM 0 HB3 PRO A 17 7.889 -0.455 -0.038 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.937 -2.707 -1.745 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.773 -1.779 -0.516 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.766 -4.256 0.003 1.00 1.72 H new ATOM 0 HD3 PRO A 17 8.845 -3.021 1.244 1.00 1.72 H new ATOM 244 N CYS A 18 4.680 -1.776 -2.121 1.00 1.44 N ATOM 245 CA CYS A 18 3.938 -2.067 -3.342 1.00 1.36 C ATOM 246 C CYS A 18 4.045 -0.905 -4.320 1.00 1.33 C ATOM 247 O CYS A 18 4.510 0.178 -3.962 1.00 2.27 O ATOM 248 CB CYS A 18 2.466 -2.341 -3.021 1.00 2.19 C ATOM 249 SG CYS A 18 2.191 -3.780 -1.934 1.00 2.85 S ATOM 0 H CYS A 18 4.284 -1.024 -1.558 1.00 1.44 H new ATOM 0 HA CYS A 18 4.371 -2.956 -3.801 1.00 1.36 H new ATOM 0 HB2 CYS A 18 2.038 -1.457 -2.549 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.925 -2.497 -3.955 1.00 2.19 H new ATOM 254 N ARG A 19 3.614 -1.131 -5.556 1.00 0.99 N ATOM 255 CA ARG A 19 3.667 -0.095 -6.578 1.00 1.62 C ATOM 256 C ARG A 19 2.332 0.635 -6.672 1.00 1.24 C ATOM 257 O ARG A 19 1.282 0.010 -6.827 1.00 1.80 O ATOM 258 CB ARG A 19 4.031 -0.703 -7.935 1.00 2.73 C ATOM 259 CG ARG A 19 4.697 0.283 -8.883 1.00 3.50 C ATOM 260 CD ARG A 19 6.025 0.774 -8.327 1.00 4.02 C ATOM 261 NE ARG A 19 6.722 1.653 -9.262 1.00 4.81 N ATOM 262 CZ ARG A 19 7.902 2.215 -9.011 1.00 5.57 C ATOM 263 NH1 ARG A 19 8.519 1.992 -7.856 1.00 5.63 N ATOM 264 NH2 ARG A 19 8.470 3.001 -9.916 1.00 6.47 N ATOM 0 H ARG A 19 3.226 -2.019 -5.873 1.00 0.99 H new ATOM 0 HA ARG A 19 4.437 0.624 -6.297 1.00 1.62 H new ATOM 0 HB2 ARG A 19 4.698 -1.550 -7.777 1.00 2.73 H new ATOM 0 HB3 ARG A 19 3.127 -1.092 -8.404 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.859 -0.192 -9.850 1.00 3.50 H new ATOM 0 HG3 ARG A 19 4.035 1.132 -9.052 1.00 3.50 H new ATOM 0 HD2 ARG A 19 5.851 1.306 -7.392 1.00 4.02 H new ATOM 0 HD3 ARG A 19 6.658 -0.082 -8.094 1.00 4.02 H new ATOM 0 HE ARG A 19 6.279 1.848 -10.160 1.00 4.81 H new ATOM 0 HH11 ARG A 19 8.089 1.387 -7.156 1.00 5.63 H new ATOM 0 HH12 ARG A 19 9.423 2.425 -7.669 1.00 5.63 H new ATOM 0 HH21 ARG A 19 8.002 3.175 -10.806 1.00 6.47 H new ATOM 0 HH22 ARG A 19 9.374 3.431 -9.722 1.00 6.47 H new ATOM 278 N ASP A 20 2.380 1.959 -6.578 1.00 0.93 N ATOM 279 CA ASP A 20 1.171 2.773 -6.643 1.00 1.08 C ATOM 280 C ASP A 20 0.855 3.173 -8.079 1.00 0.84 C ATOM 281 O ASP A 20 1.747 3.542 -8.844 1.00 1.04 O ATOM 282 CB ASP A 20 1.328 4.023 -5.775 1.00 2.00 C ATOM 283 CG ASP A 20 1.564 3.688 -4.316 1.00 2.82 C ATOM 284 OD1 ASP A 20 0.571 3.561 -3.567 1.00 3.46 O ATOM 285 OD2 ASP A 20 2.741 3.552 -3.921 1.00 3.19 O ATOM 0 H ASP A 20 3.242 2.491 -6.457 1.00 0.93 H new ATOM 0 HA ASP A 20 0.342 2.175 -6.264 1.00 1.08 H new ATOM 0 HB2 ASP A 20 2.162 4.618 -6.148 1.00 2.00 H new ATOM 0 HB3 ASP A 20 0.432 4.638 -5.863 1.00 2.00 H new ATOM 290 N THR A 21 -0.423 3.095 -8.438 1.00 0.99 N ATOM 291 CA THR A 21 -0.866 3.449 -9.780 1.00 1.20 C ATOM 292 C THR A 21 -1.660 4.752 -9.768 1.00 1.03 C ATOM 293 O THR A 21 -1.718 5.464 -10.770 1.00 1.48 O ATOM 294 CB THR A 21 -1.734 2.334 -10.396 1.00 1.78 C ATOM 295 OG1 THR A 21 -1.024 1.091 -10.373 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.119 2.673 -11.829 1.00 2.19 C ATOM 0 H THR A 21 -1.171 2.789 -7.815 1.00 0.99 H new ATOM 0 HA THR A 21 0.029 3.578 -10.388 1.00 1.20 H new ATOM 0 HB THR A 21 -2.644 2.246 -9.802 1.00 1.78 H new ATOM 0 HG1 THR A 21 -1.583 0.388 -10.764 1.00 2.48 H new ATOM 0 HG21 THR A 21 -2.731 1.871 -12.241 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.685 3.605 -11.843 1.00 2.19 H new ATOM 0 HG23 THR A 21 -1.217 2.787 -12.431 1.00 2.19 H new ATOM 304 N GLY A 22 -2.272 5.058 -8.627 1.00 0.81 N ATOM 305 CA GLY A 22 -3.054 6.275 -8.509 1.00 0.92 C ATOM 306 C GLY A 22 -2.813 6.995 -7.197 1.00 0.88 C ATOM 307 O GLY A 22 -1.679 7.075 -6.724 1.00 1.14 O ATOM 0 H GLY A 22 -2.240 4.485 -7.784 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -2.809 6.942 -9.336 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -4.113 6.033 -8.598 1.00 0.92 H new ATOM 311 N PHE A 23 -3.881 7.521 -6.609 1.00 1.07 N ATOM 312 CA PHE A 23 -3.781 8.243 -5.338 1.00 1.36 C ATOM 313 C PHE A 23 -3.955 7.293 -4.156 1.00 1.25 C ATOM 314 O PHE A 23 -5.070 6.885 -3.834 1.00 1.95 O ATOM 315 CB PHE A 23 -4.830 9.356 -5.274 1.00 1.93 C ATOM 316 CG PHE A 23 -6.081 9.012 -6.021 1.00 2.13 C ATOM 317 CD1 PHE A 23 -7.077 8.260 -5.424 1.00 2.69 C ATOM 318 CD2 PHE A 23 -6.239 9.411 -7.337 1.00 2.21 C ATOM 319 CE1 PHE A 23 -8.213 7.919 -6.125 1.00 3.30 C ATOM 320 CE2 PHE A 23 -7.369 9.067 -8.045 1.00 2.67 C ATOM 321 CZ PHE A 23 -8.357 8.320 -7.438 1.00 3.20 C ATOM 0 H PHE A 23 -4.826 7.463 -6.988 1.00 1.07 H new ATOM 0 HA PHE A 23 -2.787 8.687 -5.279 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -5.077 9.557 -4.232 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -4.407 10.273 -5.684 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -6.963 7.937 -4.400 1.00 2.69 H new ATOM 0 HD2 PHE A 23 -5.468 9.998 -7.814 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -8.989 7.339 -5.648 1.00 3.30 H new ATOM 0 HE2 PHE A 23 -7.481 9.381 -9.072 1.00 2.67 H new ATOM 0 HZ PHE A 23 -9.244 8.049 -7.991 1.00 3.20 H new ATOM 349 N SER A 25 -2.681 3.865 -3.406 1.00 0.83 N ATOM 350 CA SER A 25 -3.131 2.549 -3.842 1.00 0.83 C ATOM 351 C SER A 25 -1.960 1.576 -3.876 1.00 0.74 C ATOM 352 O SER A 25 -1.218 1.517 -4.854 1.00 1.06 O ATOM 353 CB SER A 25 -3.780 2.639 -5.225 1.00 0.96 C ATOM 354 OG SER A 25 -4.900 3.505 -5.207 1.00 1.72 O ATOM 0 HA SER A 25 -3.872 2.183 -3.131 1.00 0.83 H new ATOM 0 HB2 SER A 25 -3.050 2.999 -5.950 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.090 1.646 -5.550 1.00 0.96 H new ATOM 0 HG SER A 25 -4.804 4.149 -4.474 1.00 1.72 H new ATOM 360 N CYS A 26 -1.803 0.812 -2.803 1.00 0.57 N ATOM 361 CA CYS A 26 -0.714 -0.149 -2.707 1.00 0.56 C ATOM 362 C CYS A 26 -1.151 -1.529 -3.184 1.00 0.52 C ATOM 363 O CYS A 26 -2.051 -2.142 -2.610 1.00 0.76 O ATOM 364 CB CYS A 26 -0.196 -0.228 -1.270 1.00 0.82 C ATOM 365 SG CYS A 26 -1.401 -0.885 -0.067 1.00 1.98 S ATOM 0 H CYS A 26 -2.416 0.840 -1.988 1.00 0.57 H new ATOM 0 HA CYS A 26 0.092 0.195 -3.356 1.00 0.56 H new ATOM 0 HB2 CYS A 26 0.695 -0.855 -1.252 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.110 0.769 -0.952 1.00 0.82 H new ATOM 370 N ASP A 27 -0.508 -2.008 -4.242 1.00 0.57 N ATOM 371 CA ASP A 27 -0.824 -3.316 -4.801 1.00 0.82 C ATOM 372 C ASP A 27 0.445 -4.052 -5.220 1.00 1.04 C ATOM 373 O ASP A 27 1.077 -3.701 -6.217 1.00 1.17 O ATOM 374 CB ASP A 27 -1.762 -3.168 -6.000 1.00 1.01 C ATOM 375 CG ASP A 27 -3.067 -2.492 -5.634 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.134 -1.247 -5.714 1.00 2.01 O ATOM 377 OD2 ASP A 27 -4.024 -3.206 -5.268 1.00 1.82 O ATOM 0 H ASP A 27 0.236 -1.509 -4.730 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.322 -3.902 -4.029 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -1.263 -2.591 -6.779 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -1.971 -4.153 -6.418 1.00 1.01 H new ATOM 382 N CYS A 28 0.813 -5.072 -4.452 1.00 1.41 N ATOM 383 CA CYS A 28 2.006 -5.859 -4.746 1.00 1.76 C ATOM 384 C CYS A 28 1.669 -7.034 -5.660 1.00 2.29 C ATOM 385 O CYS A 28 1.339 -8.116 -5.132 1.00 2.84 O ATOM 386 CB CYS A 28 2.641 -6.374 -3.453 1.00 2.09 C ATOM 387 SG CYS A 28 3.592 -5.120 -2.532 1.00 2.38 S ATOM 388 OXT CYS A 28 1.737 -6.860 -6.895 1.00 2.62 O ATOM 0 H CYS A 28 0.303 -5.373 -3.622 1.00 1.41 H new ATOM 0 HA CYS A 28 2.718 -5.211 -5.258 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.855 -6.764 -2.806 1.00 2.09 H new ATOM 0 HB3 CYS A 28 3.300 -7.209 -3.693 1.00 2.09 H new