USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 197 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 13 CYS SG : rot -135:sc= -1.02 USER MOD Set 1.2: A 16 CYS SG : rot -64:sc= -5.48! USER MOD Set 1.3: A 27 CYS SG : rot 124:sc= -2.37! USER MOD Set 1.4: A 30 CYS SG : rot -8:sc= -1.24! USER MOD Single : A 12 GLN : amide:sc= -1.88 K(o=-1.9,f=-7.6!) USER MOD Single : A 17 THR OG1 : rot 9:sc= 0.612 USER MOD Single : A 20 ASN : amide:sc= -2.71 X(o=-2.7,f=-2.7) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot -3:sc= 0.436 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -8.998 0.302 2.815 1.00 0.00 N ATOM 81 CA VAL A 9 -8.135 1.112 1.964 1.00 0.00 C ATOM 82 C VAL A 9 -7.027 0.269 1.344 1.00 0.00 C ATOM 83 O VAL A 9 -6.908 -0.923 1.625 1.00 0.00 O ATOM 84 CB VAL A 9 -7.501 2.274 2.752 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.382 3.512 2.679 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.258 1.867 4.197 1.00 0.00 C ATOM 0 HA VAL A 9 -8.764 1.520 1.172 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.539 2.515 2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.918 4.322 3.241 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.500 3.814 1.638 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.360 3.288 3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.810 2.700 4.739 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.206 1.598 4.664 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.584 1.011 4.225 1.00 0.00 H new ATOM 96 N GLY A 10 -6.217 0.897 0.497 1.00 0.00 N ATOM 97 CA GLY A 10 -5.128 0.189 -0.151 1.00 0.00 C ATOM 98 C GLY A 10 -5.575 -0.546 -1.399 1.00 0.00 C ATOM 99 O GLY A 10 -6.750 -0.883 -1.541 1.00 0.00 O ATOM 0 H GLY A 10 -6.295 1.883 0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.343 0.898 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.694 -0.523 0.550 1.00 0.00 H new ATOM 103 N TRP A 11 -4.636 -0.793 -2.306 1.00 0.00 N ATOM 104 CA TRP A 11 -4.941 -1.491 -3.549 1.00 0.00 C ATOM 105 C TRP A 11 -4.699 -2.990 -3.406 1.00 0.00 C ATOM 106 O TRP A 11 -3.622 -3.416 -2.990 1.00 0.00 O ATOM 107 CB TRP A 11 -4.092 -0.933 -4.693 1.00 0.00 C ATOM 108 CG TRP A 11 -2.632 -0.851 -4.364 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.976 0.208 -3.805 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.648 -1.869 -4.576 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.643 -0.091 -3.657 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.416 -1.359 -4.122 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.688 -3.163 -5.104 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.762 -2.098 -4.181 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.517 -3.895 -5.163 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.694 -3.361 -4.703 1.00 0.00 C ATOM 0 H TRP A 11 -3.658 -0.520 -2.204 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.995 -1.332 -3.776 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.224 -1.561 -5.574 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.455 0.061 -4.954 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.437 1.143 -3.521 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.063 0.531 -3.264 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.617 -3.583 -5.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.697 -1.689 -3.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.536 -4.895 -5.570 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.592 -3.958 -4.762 1.00 0.00 H new ATOM 127 N GLN A 12 -5.707 -3.784 -3.752 1.00 0.00 N ATOM 128 CA GLN A 12 -5.602 -5.235 -3.661 1.00 0.00 C ATOM 129 C GLN A 12 -4.679 -5.784 -4.743 1.00 0.00 C ATOM 130 O GLN A 12 -4.960 -5.660 -5.935 1.00 0.00 O ATOM 131 CB GLN A 12 -6.986 -5.876 -3.781 1.00 0.00 C ATOM 132 CG GLN A 12 -7.143 -7.143 -2.956 1.00 0.00 C ATOM 133 CD GLN A 12 -8.577 -7.387 -2.528 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.893 -7.373 -1.338 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.454 -7.612 -3.499 1.00 0.00 N ATOM 0 H GLN A 12 -6.605 -3.447 -4.098 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.177 -5.482 -2.688 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.740 -5.153 -3.469 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.180 -6.108 -4.828 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.791 -7.996 -3.536 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.510 -7.077 -2.071 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.148 -7.614 -4.472 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.434 -7.782 -3.272 1.00 0.00 H new ATOM 144 N CYS A 13 -3.574 -6.390 -4.320 1.00 0.00 N ATOM 145 CA CYS A 13 -2.608 -6.957 -5.253 1.00 0.00 C ATOM 146 C CYS A 13 -3.311 -7.762 -6.343 1.00 0.00 C ATOM 147 O CYS A 13 -4.112 -8.656 -6.069 1.00 0.00 O ATOM 148 CB CYS A 13 -1.611 -7.848 -4.509 1.00 0.00 C ATOM 149 SG CYS A 13 0.017 -7.977 -5.315 1.00 0.00 S ATOM 0 H CYS A 13 -3.326 -6.501 -3.337 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.070 -6.134 -5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.475 -7.459 -3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.036 -8.847 -4.411 1.00 0.00 H new ATOM 0 HG CYS A 13 0.396 -9.220 -5.330 1.00 0.00 H new ATOM 154 N PRO A 14 -3.005 -7.438 -7.608 1.00 0.00 N ATOM 155 CA PRO A 14 -3.595 -8.119 -8.764 1.00 0.00 C ATOM 156 C PRO A 14 -3.099 -9.554 -8.907 1.00 0.00 C ATOM 157 O PRO A 14 -3.410 -10.234 -9.884 1.00 0.00 O ATOM 158 CB PRO A 14 -3.129 -7.271 -9.950 1.00 0.00 C ATOM 159 CG PRO A 14 -1.875 -6.618 -9.481 1.00 0.00 C ATOM 160 CD PRO A 14 -2.058 -6.383 -8.007 1.00 0.00 C ATOM 0 HA PRO A 14 -4.679 -8.201 -8.680 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.949 -7.888 -10.831 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.880 -6.532 -10.227 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.010 -7.253 -9.671 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.703 -5.679 -10.008 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.115 -6.465 -7.467 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.456 -5.389 -7.805 1.00 0.00 H new ATOM 168 N GLY A 15 -2.325 -10.009 -7.926 1.00 0.00 N ATOM 169 CA GLY A 15 -1.799 -11.361 -7.963 1.00 0.00 C ATOM 170 C GLY A 15 -2.116 -12.140 -6.702 1.00 0.00 C ATOM 171 O GLY A 15 -2.589 -13.275 -6.767 1.00 0.00 O ATOM 0 H GLY A 15 -2.053 -9.466 -7.107 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.213 -11.885 -8.824 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.718 -11.324 -8.102 1.00 0.00 H new ATOM 175 N CYS A 16 -1.853 -11.532 -5.550 1.00 0.00 N ATOM 176 CA CYS A 16 -2.110 -12.176 -4.268 1.00 0.00 C ATOM 177 C CYS A 16 -3.304 -11.535 -3.567 1.00 0.00 C ATOM 178 O CYS A 16 -3.700 -11.956 -2.480 1.00 0.00 O ATOM 179 CB CYS A 16 -0.872 -12.090 -3.373 1.00 0.00 C ATOM 180 SG CYS A 16 -0.567 -10.432 -2.683 1.00 0.00 S ATOM 0 H CYS A 16 -1.461 -10.593 -5.478 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.342 -13.224 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.980 -12.799 -2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.001 -12.399 -3.948 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.321 -9.598 -3.650 1.00 0.00 H new ATOM 185 N THR A 17 -3.875 -10.513 -4.198 1.00 0.00 N ATOM 186 CA THR A 17 -5.023 -9.813 -3.636 1.00 0.00 C ATOM 187 C THR A 17 -4.755 -9.386 -2.197 1.00 0.00 C ATOM 188 O THR A 17 -5.628 -9.491 -1.335 1.00 0.00 O ATOM 189 CB THR A 17 -6.289 -10.689 -3.672 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.124 -11.824 -2.815 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.583 -11.156 -5.090 1.00 0.00 C ATOM 0 H THR A 17 -3.561 -10.152 -5.099 1.00 0.00 H new ATOM 0 HA THR A 17 -5.186 -8.928 -4.251 1.00 0.00 H new ATOM 0 HB THR A 17 -7.129 -10.090 -3.322 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.304 -11.720 -2.289 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.481 -11.773 -5.091 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.737 -10.290 -5.734 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.741 -11.740 -5.463 1.00 0.00 H new ATOM 199 N PHE A 18 -3.543 -8.903 -1.943 1.00 0.00 N ATOM 200 CA PHE A 18 -3.161 -8.460 -0.608 1.00 0.00 C ATOM 201 C PHE A 18 -3.360 -6.955 -0.456 1.00 0.00 C ATOM 202 O PHE A 18 -2.438 -6.170 -0.682 1.00 0.00 O ATOM 203 CB PHE A 18 -1.702 -8.824 -0.325 1.00 0.00 C ATOM 204 CG PHE A 18 -1.215 -8.350 1.015 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.687 -8.928 2.182 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.286 -7.326 1.107 1.00 0.00 C ATOM 207 CE1 PHE A 18 -1.241 -8.495 3.417 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.164 -6.889 2.338 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.314 -7.473 3.495 1.00 0.00 C ATOM 0 H PHE A 18 -2.809 -8.809 -2.645 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.802 -8.968 0.113 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.588 -9.907 -0.382 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.071 -8.396 -1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.412 -9.726 2.127 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.091 -6.864 0.206 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.616 -8.955 4.319 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.889 -6.091 2.396 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.036 -7.132 4.458 1.00 0.00 H new ATOM 219 N ILE A 19 -4.570 -6.559 -0.073 1.00 0.00 N ATOM 220 CA ILE A 19 -4.890 -5.149 0.109 1.00 0.00 C ATOM 221 C ILE A 19 -3.684 -4.374 0.631 1.00 0.00 C ATOM 222 O ILE A 19 -3.462 -4.292 1.838 1.00 0.00 O ATOM 223 CB ILE A 19 -6.068 -4.961 1.083 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.348 -5.553 0.491 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.259 -3.486 1.404 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.926 -4.732 -0.641 1.00 0.00 C ATOM 0 H ILE A 19 -5.344 -7.195 0.117 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.172 -4.760 -0.869 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.842 -5.488 2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.140 -6.560 0.129 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.094 -5.646 1.280 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.095 -3.369 2.093 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.352 -3.093 1.864 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.467 -2.938 0.485 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.832 -5.211 -1.012 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.166 -3.732 -0.279 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.197 -4.660 -1.448 1.00 0.00 H new ATOM 238 N ASN A 20 -2.910 -3.807 -0.289 1.00 0.00 N ATOM 239 CA ASN A 20 -1.727 -3.037 0.079 1.00 0.00 C ATOM 240 C ASN A 20 -2.057 -1.551 0.187 1.00 0.00 C ATOM 241 O ASN A 20 -2.718 -0.986 -0.684 1.00 0.00 O ATOM 242 CB ASN A 20 -0.615 -3.250 -0.950 1.00 0.00 C ATOM 243 CG ASN A 20 0.097 -4.577 -0.766 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.820 -4.776 0.210 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.106 -5.492 -1.707 1.00 0.00 N ATOM 0 H ASN A 20 -3.080 -3.866 -1.293 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.384 -3.387 1.053 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.039 -3.204 -1.953 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.109 -2.439 -0.872 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.346 -6.404 -1.638 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.714 -5.283 -2.499 1.00 0.00 H new ATOM 252 N LYS A 21 -1.591 -0.925 1.262 1.00 0.00 N ATOM 253 CA LYS A 21 -1.833 0.496 1.485 1.00 0.00 C ATOM 254 C LYS A 21 -1.655 1.288 0.194 1.00 0.00 C ATOM 255 O LYS A 21 -0.902 0.902 -0.700 1.00 0.00 O ATOM 256 CB LYS A 21 -0.886 1.033 2.561 1.00 0.00 C ATOM 257 CG LYS A 21 -1.138 0.449 3.940 1.00 0.00 C ATOM 258 CD LYS A 21 -2.096 1.312 4.744 1.00 0.00 C ATOM 259 CE LYS A 21 -2.344 0.729 6.127 1.00 0.00 C ATOM 260 NZ LYS A 21 -3.609 1.240 6.726 1.00 0.00 N ATOM 0 H LYS A 21 -1.043 -1.379 1.993 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.862 0.615 1.824 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.142 0.820 2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.985 2.117 2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.548 -0.556 3.841 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.193 0.357 4.475 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.688 2.318 4.840 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.042 1.401 4.210 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.387 -0.358 6.060 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.507 0.976 6.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.742 0.819 7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.558 2.275 6.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.411 0.983 6.116 1.00 0.00 H new ATOM 274 N PRO A 22 -2.362 2.423 0.093 1.00 0.00 N ATOM 275 CA PRO A 22 -2.297 3.294 -1.085 1.00 0.00 C ATOM 276 C PRO A 22 -0.953 4.005 -1.206 1.00 0.00 C ATOM 277 O PRO A 22 -0.601 4.513 -2.271 1.00 0.00 O ATOM 278 CB PRO A 22 -3.418 4.307 -0.839 1.00 0.00 C ATOM 279 CG PRO A 22 -3.584 4.337 0.641 1.00 0.00 C ATOM 280 CD PRO A 22 -3.280 2.944 1.120 1.00 0.00 C ATOM 0 HA PRO A 22 -2.407 2.734 -2.013 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.155 5.291 -1.228 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.340 4.005 -1.335 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.908 5.062 1.095 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.597 4.631 0.914 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.817 2.950 2.107 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.183 2.339 1.196 1.00 0.00 H new ATOM 288 N THR A 23 -0.205 4.037 -0.108 1.00 0.00 N ATOM 289 CA THR A 23 1.100 4.686 -0.091 1.00 0.00 C ATOM 290 C THR A 23 2.190 3.742 -0.584 1.00 0.00 C ATOM 291 O THR A 23 3.263 4.180 -0.999 1.00 0.00 O ATOM 292 CB THR A 23 1.464 5.179 1.322 1.00 0.00 C ATOM 293 OG1 THR A 23 1.405 4.091 2.251 1.00 0.00 O ATOM 294 CG2 THR A 23 0.521 6.286 1.769 1.00 0.00 C ATOM 0 H THR A 23 -0.481 3.621 0.782 1.00 0.00 H new ATOM 0 HA THR A 23 1.035 5.543 -0.761 1.00 0.00 H new ATOM 0 HB THR A 23 2.478 5.577 1.294 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.639 4.412 3.147 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.798 6.618 2.770 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.590 7.125 1.076 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.502 5.910 1.782 1.00 0.00 H new ATOM 302 N ARG A 24 1.908 2.444 -0.537 1.00 0.00 N ATOM 303 CA ARG A 24 2.866 1.438 -0.979 1.00 0.00 C ATOM 304 C ARG A 24 2.520 0.935 -2.377 1.00 0.00 C ATOM 305 O ARG A 24 1.641 0.093 -2.561 1.00 0.00 O ATOM 306 CB ARG A 24 2.896 0.265 0.003 1.00 0.00 C ATOM 307 CG ARG A 24 4.213 -0.493 0.008 1.00 0.00 C ATOM 308 CD ARG A 24 4.028 -1.930 0.469 1.00 0.00 C ATOM 309 NE ARG A 24 5.234 -2.463 1.096 1.00 0.00 N ATOM 310 CZ ARG A 24 6.305 -2.855 0.415 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.319 -2.774 -0.908 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.365 -3.330 1.057 1.00 0.00 N ATOM 0 H ARG A 24 1.024 2.065 -0.197 1.00 0.00 H new ATOM 0 HA ARG A 24 3.852 1.901 -1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.698 0.638 1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.090 -0.426 -0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.643 -0.484 -0.994 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.922 0.012 0.664 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.200 -1.980 1.176 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.758 -2.552 -0.384 1.00 0.00 H new ATOM 0 HE ARG A 24 5.255 -2.539 2.113 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.506 -2.410 -1.405 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.143 -3.076 -1.429 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.358 -3.395 2.075 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.187 -3.631 0.532 1.00 0.00 H new ATOM 326 N PRO A 25 3.227 1.463 -3.388 1.00 0.00 N ATOM 327 CA PRO A 25 3.013 1.083 -4.787 1.00 0.00 C ATOM 328 C PRO A 25 3.475 -0.341 -5.078 1.00 0.00 C ATOM 329 O PRO A 25 3.433 -0.796 -6.221 1.00 0.00 O ATOM 330 CB PRO A 25 3.865 2.091 -5.563 1.00 0.00 C ATOM 331 CG PRO A 25 4.926 2.507 -4.604 1.00 0.00 C ATOM 332 CD PRO A 25 4.290 2.471 -3.242 1.00 0.00 C ATOM 0 HA PRO A 25 1.957 1.100 -5.057 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.295 1.641 -6.458 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.270 2.944 -5.890 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.782 1.834 -4.653 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.293 3.507 -4.837 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.007 2.190 -2.471 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.886 3.444 -2.962 1.00 0.00 H new ATOM 340 N GLY A 26 3.915 -1.040 -4.037 1.00 0.00 N ATOM 341 CA GLY A 26 4.379 -2.405 -4.202 1.00 0.00 C ATOM 342 C GLY A 26 3.654 -3.378 -3.293 1.00 0.00 C ATOM 343 O GLY A 26 2.907 -2.969 -2.403 1.00 0.00 O ATOM 0 H GLY A 26 3.959 -0.685 -3.082 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.240 -2.710 -5.239 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.449 -2.449 -3.997 1.00 0.00 H new ATOM 347 N CYS A 27 3.872 -4.669 -3.517 1.00 0.00 N ATOM 348 CA CYS A 27 3.233 -5.704 -2.713 1.00 0.00 C ATOM 349 C CYS A 27 4.198 -6.254 -1.666 1.00 0.00 C ATOM 350 O CYS A 27 5.411 -6.080 -1.776 1.00 0.00 O ATOM 351 CB CYS A 27 2.733 -6.839 -3.608 1.00 0.00 C ATOM 352 SG CYS A 27 2.569 -8.441 -2.756 1.00 0.00 S ATOM 0 H CYS A 27 4.487 -5.024 -4.249 1.00 0.00 H new ATOM 0 HA CYS A 27 2.383 -5.255 -2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.765 -6.560 -4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.419 -6.955 -4.447 1.00 0.00 H new ATOM 0 HG CYS A 27 1.353 -8.880 -2.888 1.00 0.00 H new ATOM 357 N GLU A 28 3.649 -6.917 -0.653 1.00 0.00 N ATOM 358 CA GLU A 28 4.462 -7.491 0.413 1.00 0.00 C ATOM 359 C GLU A 28 4.550 -9.008 0.272 1.00 0.00 C ATOM 360 O GLU A 28 5.608 -9.601 0.484 1.00 0.00 O ATOM 361 CB GLU A 28 3.880 -7.128 1.780 1.00 0.00 C ATOM 362 CG GLU A 28 4.638 -7.740 2.946 1.00 0.00 C ATOM 363 CD GLU A 28 3.861 -7.673 4.247 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.087 -8.614 4.524 1.00 0.00 O ATOM 365 OE2 GLU A 28 4.025 -6.681 4.987 1.00 0.00 O ATOM 0 H GLU A 28 2.646 -7.070 -0.548 1.00 0.00 H new ATOM 0 HA GLU A 28 5.467 -7.077 0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.878 -6.043 1.888 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.841 -7.455 1.821 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.869 -8.781 2.718 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.589 -7.222 3.068 1.00 0.00 H new ATOM 372 N MET A 29 3.432 -9.630 -0.086 1.00 0.00 N ATOM 373 CA MET A 29 3.383 -11.077 -0.256 1.00 0.00 C ATOM 374 C MET A 29 4.209 -11.512 -1.462 1.00 0.00 C ATOM 375 O MET A 29 5.324 -12.014 -1.315 1.00 0.00 O ATOM 376 CB MET A 29 1.935 -11.544 -0.420 1.00 0.00 C ATOM 377 CG MET A 29 1.048 -11.203 0.766 1.00 0.00 C ATOM 378 SD MET A 29 1.792 -11.661 2.343 1.00 0.00 S ATOM 379 CE MET A 29 0.570 -12.810 2.973 1.00 0.00 C ATOM 0 H MET A 29 2.547 -9.154 -0.264 1.00 0.00 H new ATOM 0 HA MET A 29 3.807 -11.537 0.637 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.516 -11.092 -1.319 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.925 -12.623 -0.572 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.840 -10.133 0.764 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.091 -11.714 0.658 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.889 -13.182 3.947 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.389 -12.302 3.075 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.466 -13.646 2.281 1.00 0.00 H new ATOM 389 N CYS A 30 3.657 -11.315 -2.654 1.00 0.00 N ATOM 390 CA CYS A 30 4.342 -11.687 -3.886 1.00 0.00 C ATOM 391 C CYS A 30 5.116 -10.502 -4.457 1.00 0.00 C ATOM 392 O CYS A 30 5.474 -10.491 -5.635 1.00 0.00 O ATOM 393 CB CYS A 30 3.337 -12.199 -4.919 1.00 0.00 C ATOM 394 SG CYS A 30 2.093 -10.967 -5.421 1.00 0.00 S ATOM 0 H CYS A 30 2.736 -10.899 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 30 5.050 -12.483 -3.653 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.880 -12.533 -5.803 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.825 -13.071 -4.511 1.00 0.00 H new ATOM 0 HG CYS A 30 2.191 -9.917 -4.661 1.00 0.00 H new ATOM 399 N CYS A 31 5.371 -9.508 -3.614 1.00 0.00 N ATOM 400 CA CYS A 31 6.102 -8.318 -4.034 1.00 0.00 C ATOM 401 C CYS A 31 5.803 -7.982 -5.491 1.00 0.00 C ATOM 402 O CYS A 31 6.677 -7.518 -6.224 1.00 0.00 O ATOM 403 CB CYS A 31 7.605 -8.523 -3.843 1.00 0.00 C ATOM 404 SG CYS A 31 8.307 -9.835 -4.871 1.00 0.00 S ATOM 0 H CYS A 31 5.082 -9.502 -2.636 1.00 0.00 H new ATOM 0 HA CYS A 31 5.775 -7.484 -3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.120 -7.588 -4.064 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.799 -8.753 -2.796 1.00 0.00 H new ATOM 0 HG CYS A 31 7.359 -10.406 -5.553 1.00 0.00 H new ATOM 410 N ARG A 32 4.563 -8.222 -5.906 1.00 0.00 N ATOM 411 CA ARG A 32 4.150 -7.948 -7.277 1.00 0.00 C ATOM 412 C ARG A 32 3.837 -6.467 -7.465 1.00 0.00 C ATOM 413 O ARG A 32 2.946 -5.923 -6.813 1.00 0.00 O ATOM 414 CB ARG A 32 2.925 -8.790 -7.641 1.00 0.00 C ATOM 415 CG ARG A 32 2.489 -8.636 -9.089 1.00 0.00 C ATOM 416 CD ARG A 32 1.661 -9.825 -9.550 1.00 0.00 C ATOM 417 NE ARG A 32 2.495 -10.979 -9.877 1.00 0.00 N ATOM 418 CZ ARG A 32 3.110 -11.135 -11.044 1.00 0.00 C ATOM 419 NH1 ARG A 32 2.985 -10.214 -11.990 1.00 0.00 N ATOM 420 NH2 ARG A 32 3.852 -12.212 -11.266 1.00 0.00 N ATOM 0 H ARG A 32 3.827 -8.605 -5.312 1.00 0.00 H new ATOM 0 HA ARG A 32 4.975 -8.214 -7.938 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.145 -9.840 -7.446 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.097 -8.512 -6.989 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.907 -7.721 -9.200 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.368 -8.534 -9.726 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.953 -10.099 -8.768 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.075 -9.542 -10.424 1.00 0.00 H new ATOM 0 HE ARG A 32 2.611 -11.705 -9.170 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.416 -9.384 -11.822 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.458 -10.335 -12.886 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.951 -12.922 -10.540 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.324 -12.330 -12.163 1.00 0.00 H new ATOM 434 N ALA A 33 4.576 -5.820 -8.360 1.00 0.00 N ATOM 435 CA ALA A 33 4.376 -4.402 -8.635 1.00 0.00 C ATOM 436 C ALA A 33 2.892 -4.057 -8.689 1.00 0.00 C ATOM 437 O ALA A 33 2.073 -4.865 -9.128 1.00 0.00 O ATOM 438 CB ALA A 33 5.058 -4.016 -9.939 1.00 0.00 C ATOM 0 H ALA A 33 5.319 -6.255 -8.907 1.00 0.00 H new ATOM 0 HA ALA A 33 4.825 -3.833 -7.821 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.900 -2.955 -10.132 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.127 -4.216 -9.864 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.636 -4.600 -10.757 1.00 0.00 H new ATOM 444 N ARG A 34 2.552 -2.854 -8.239 1.00 0.00 N ATOM 445 CA ARG A 34 1.166 -2.403 -8.235 1.00 0.00 C ATOM 446 C ARG A 34 0.674 -2.144 -9.656 1.00 0.00 C ATOM 447 O ARG A 34 1.393 -1.610 -10.500 1.00 0.00 O ATOM 448 CB ARG A 34 1.022 -1.133 -7.394 1.00 0.00 C ATOM 449 CG ARG A 34 -0.365 -0.515 -7.456 1.00 0.00 C ATOM 450 CD ARG A 34 -0.361 0.915 -6.938 1.00 0.00 C ATOM 451 NE ARG A 34 0.199 1.848 -7.912 1.00 0.00 N ATOM 452 CZ ARG A 34 0.710 3.030 -7.587 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.730 3.422 -6.320 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.201 3.824 -8.530 1.00 0.00 N ATOM 0 H ARG A 34 3.218 -2.174 -7.872 1.00 0.00 H new ATOM 0 HA ARG A 34 0.555 -3.192 -7.796 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.261 -1.366 -6.356 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.753 -0.399 -7.732 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.725 -0.530 -8.485 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.059 -1.115 -6.867 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.380 1.215 -6.693 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.216 0.965 -6.015 1.00 0.00 H new ATOM 0 HE ARG A 34 0.198 1.577 -8.895 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.352 2.815 -5.592 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.123 4.330 -6.073 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.186 3.527 -9.506 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.593 4.732 -8.279 1.00 0.00 H new ATOM 468 N PRO A 35 -0.582 -2.530 -9.927 1.00 0.00 N ATOM 469 CA PRO A 35 -1.198 -2.349 -11.245 1.00 0.00 C ATOM 470 C PRO A 35 -1.477 -0.883 -11.559 1.00 0.00 C ATOM 471 O PRO A 35 -2.041 -0.160 -10.738 1.00 0.00 O ATOM 472 CB PRO A 35 -2.509 -3.131 -11.134 1.00 0.00 C ATOM 473 CG PRO A 35 -2.822 -3.140 -9.678 1.00 0.00 C ATOM 474 CD PRO A 35 -1.497 -3.172 -8.969 1.00 0.00 C ATOM 0 HA PRO A 35 -0.547 -2.692 -12.049 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.304 -2.654 -11.707 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.400 -4.144 -11.522 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.394 -2.256 -9.396 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.427 -4.008 -9.414 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.534 -2.630 -8.024 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.188 -4.192 -8.740 1.00 0.00 H new