USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 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 6 ASN : amide:sc= -0.0113 K(o=-0.011,f=-0.97) USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= -0.0318 (180deg=-0.213) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.82 K(o=0.82,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -5.842 -4.852 0.347 1.00 0.00 N ATOM 40 CA VAL A 4 -5.817 -4.211 1.649 1.00 0.00 C ATOM 41 C VAL A 4 -6.928 -3.178 1.741 1.00 0.00 C ATOM 42 O VAL A 4 -7.305 -2.575 0.734 1.00 0.00 O ATOM 43 CB VAL A 4 -4.463 -3.514 1.900 1.00 0.00 C ATOM 44 CG1 VAL A 4 -4.337 -3.072 3.346 1.00 0.00 C ATOM 45 CG2 VAL A 4 -3.306 -4.417 1.533 1.00 0.00 C ATOM 0 HA VAL A 4 -5.962 -4.984 2.404 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.429 -2.631 1.261 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.374 -2.584 3.495 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.139 -2.373 3.584 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.408 -3.941 4.000 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.366 -3.898 1.721 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.347 -5.324 2.136 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.371 -4.680 0.477 1.00 0.00 H new ATOM 55 N GLU A 5 -7.477 -3.014 2.936 1.00 0.00 N ATOM 56 CA GLU A 5 -8.476 -1.986 3.182 1.00 0.00 C ATOM 57 C GLU A 5 -7.806 -0.620 3.323 1.00 0.00 C ATOM 58 O GLU A 5 -6.586 -0.531 3.496 1.00 0.00 O ATOM 59 CB GLU A 5 -9.277 -2.312 4.446 1.00 0.00 C ATOM 60 CG GLU A 5 -10.096 -3.587 4.352 1.00 0.00 C ATOM 61 CD GLU A 5 -10.810 -3.906 5.648 1.00 0.00 C ATOM 62 OE1 GLU A 5 -11.817 -3.237 5.959 1.00 0.00 O ATOM 63 OE2 GLU A 5 -10.365 -4.823 6.368 1.00 0.00 O ATOM 0 H GLU A 5 -7.246 -3.581 3.752 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.159 -1.957 2.333 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.589 -2.397 5.287 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.946 -1.479 4.664 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.828 -3.488 3.551 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.442 -4.418 4.085 1.00 0.00 H new ATOM 70 N ASN A 6 -8.608 0.436 3.260 1.00 0.00 N ATOM 71 CA ASN A 6 -8.095 1.804 3.314 1.00 0.00 C ATOM 72 C ASN A 6 -7.337 2.064 4.605 1.00 0.00 C ATOM 73 O ASN A 6 -7.772 1.670 5.689 1.00 0.00 O ATOM 74 CB ASN A 6 -9.233 2.820 3.184 1.00 0.00 C ATOM 75 CG ASN A 6 -9.857 2.833 1.803 1.00 0.00 C ATOM 76 OD1 ASN A 6 -9.199 2.531 0.812 1.00 0.00 O ATOM 77 ND2 ASN A 6 -11.130 3.189 1.727 1.00 0.00 N ATOM 0 H ASN A 6 -9.622 0.373 3.171 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.409 1.920 2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -10.002 2.593 3.922 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.853 3.815 3.415 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.598 3.219 0.821 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.643 3.433 2.574 1.00 0.00 H new ATOM 84 N GLY A 7 -6.192 2.718 4.476 1.00 0.00 N ATOM 85 CA GLY A 7 -5.383 3.043 5.632 1.00 0.00 C ATOM 86 C GLY A 7 -4.385 1.954 5.949 1.00 0.00 C ATOM 87 O GLY A 7 -3.532 2.115 6.826 1.00 0.00 O ATOM 0 H GLY A 7 -5.807 3.031 3.585 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.854 3.979 5.452 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.030 3.203 6.494 1.00 0.00 H new ATOM 91 N GLY A 8 -4.491 0.843 5.231 1.00 0.00 N ATOM 92 CA GLY A 8 -3.590 -0.269 5.436 1.00 0.00 C ATOM 93 C GLY A 8 -2.195 0.013 4.916 1.00 0.00 C ATOM 94 O GLY A 8 -1.989 0.948 4.137 1.00 0.00 O ATOM 0 H GLY A 8 -5.192 0.694 4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.538 -0.499 6.500 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.989 -1.153 4.938 1.00 0.00 H new ATOM 98 N PHE A 9 -1.240 -0.787 5.356 1.00 0.00 N ATOM 99 CA PHE A 9 0.141 -0.629 4.952 1.00 0.00 C ATOM 100 C PHE A 9 0.483 -1.589 3.823 1.00 0.00 C ATOM 101 O PHE A 9 0.204 -2.786 3.905 1.00 0.00 O ATOM 102 CB PHE A 9 1.063 -0.876 6.149 1.00 0.00 C ATOM 103 CG PHE A 9 2.523 -0.637 5.862 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.077 0.622 6.029 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.339 -1.672 5.429 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.417 0.845 5.770 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.678 -1.454 5.167 1.00 0.00 C ATOM 108 CZ PHE A 9 5.218 -0.194 5.338 1.00 0.00 C ATOM 0 H PHE A 9 -1.401 -1.561 6.001 1.00 0.00 H new ATOM 0 HA PHE A 9 0.284 0.390 4.592 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.755 -0.229 6.971 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.934 -1.904 6.487 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.455 1.439 6.365 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.923 -2.660 5.295 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.837 1.831 5.905 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.302 -2.268 4.829 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.265 -0.022 5.134 1.00 0.00 H new ATOM 118 N CYS A 10 1.068 -1.055 2.767 1.00 0.00 N ATOM 119 CA CYS A 10 1.594 -1.874 1.689 1.00 0.00 C ATOM 120 C CYS A 10 3.072 -1.570 1.494 1.00 0.00 C ATOM 121 O CYS A 10 3.455 -0.418 1.295 1.00 0.00 O ATOM 122 CB CYS A 10 0.807 -1.656 0.389 1.00 0.00 C ATOM 123 SG CYS A 10 0.312 0.075 0.074 1.00 0.00 S ATOM 0 H CYS A 10 1.192 -0.052 2.632 1.00 0.00 H new ATOM 0 HA CYS A 10 1.482 -2.924 1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.412 -2.004 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.089 -2.276 0.415 1.00 0.00 H new ATOM 128 N PRO A 11 3.929 -2.598 1.599 1.00 0.00 N ATOM 129 CA PRO A 11 5.381 -2.441 1.462 1.00 0.00 C ATOM 130 C PRO A 11 5.782 -1.934 0.082 1.00 0.00 C ATOM 131 O PRO A 11 4.961 -1.897 -0.834 1.00 0.00 O ATOM 132 CB PRO A 11 5.926 -3.854 1.700 1.00 0.00 C ATOM 133 CG PRO A 11 4.772 -4.754 1.416 1.00 0.00 C ATOM 134 CD PRO A 11 3.555 -3.995 1.863 1.00 0.00 C ATOM 0 HA PRO A 11 5.775 -1.702 2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.768 -4.070 1.043 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.281 -3.975 2.723 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.715 -4.998 0.355 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.867 -5.697 1.955 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.667 -4.289 1.304 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.338 -4.163 2.918 1.00 0.00 H new ATOM 142 N ASP A 12 7.053 -1.553 -0.041 1.00 0.00 N ATOM 143 CA ASP A 12 7.600 -0.952 -1.260 1.00 0.00 C ATOM 144 C ASP A 12 7.126 -1.662 -2.525 1.00 0.00 C ATOM 145 O ASP A 12 7.504 -2.806 -2.785 1.00 0.00 O ATOM 146 CB ASP A 12 9.127 -0.969 -1.205 1.00 0.00 C ATOM 147 CG ASP A 12 9.689 0.141 -0.343 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.714 -0.013 0.895 1.00 0.00 O ATOM 149 OD2 ASP A 12 10.105 1.178 -0.900 1.00 0.00 O ATOM 0 H ASP A 12 7.739 -1.653 0.708 1.00 0.00 H new ATOM 0 HA ASP A 12 7.235 0.074 -1.305 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.463 -1.931 -0.817 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.525 -0.876 -2.216 1.00 0.00 H new ATOM 154 N PRO A 13 6.286 -0.978 -3.329 1.00 0.00 N ATOM 155 CA PRO A 13 5.738 -1.525 -4.579 1.00 0.00 C ATOM 156 C PRO A 13 6.819 -1.993 -5.541 1.00 0.00 C ATOM 157 O PRO A 13 6.604 -2.897 -6.348 1.00 0.00 O ATOM 158 CB PRO A 13 4.981 -0.342 -5.187 1.00 0.00 C ATOM 159 CG PRO A 13 4.629 0.513 -4.026 1.00 0.00 C ATOM 160 CD PRO A 13 5.781 0.387 -3.068 1.00 0.00 C ATOM 0 HA PRO A 13 5.120 -2.403 -4.391 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.599 0.198 -5.904 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.090 -0.673 -5.720 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.485 1.549 -4.332 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.698 0.184 -3.565 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.545 1.142 -3.254 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.460 0.507 -2.033 1.00 0.00 H new ATOM 168 N GLU A 14 7.982 -1.378 -5.446 1.00 0.00 N ATOM 169 CA GLU A 14 9.095 -1.724 -6.311 1.00 0.00 C ATOM 170 C GLU A 14 9.665 -3.092 -5.942 1.00 0.00 C ATOM 171 O GLU A 14 10.060 -3.864 -6.814 1.00 0.00 O ATOM 172 CB GLU A 14 10.190 -0.656 -6.229 1.00 0.00 C ATOM 173 CG GLU A 14 9.736 0.734 -6.653 1.00 0.00 C ATOM 174 CD GLU A 14 9.269 0.795 -8.093 1.00 0.00 C ATOM 175 OE1 GLU A 14 8.133 0.361 -8.371 1.00 0.00 O ATOM 176 OE2 GLU A 14 10.032 1.287 -8.951 1.00 0.00 O ATOM 0 H GLU A 14 8.182 -0.634 -4.777 1.00 0.00 H new ATOM 0 HA GLU A 14 8.726 -1.770 -7.335 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.560 -0.609 -5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.027 -0.960 -6.857 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.926 1.059 -6.001 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.558 1.436 -6.514 1.00 0.00 H new ATOM 183 N LYS A 15 9.694 -3.399 -4.649 1.00 0.00 N ATOM 184 CA LYS A 15 10.317 -4.632 -4.180 1.00 0.00 C ATOM 185 C LYS A 15 9.288 -5.738 -3.937 1.00 0.00 C ATOM 186 O LYS A 15 9.486 -6.879 -4.355 1.00 0.00 O ATOM 187 CB LYS A 15 11.129 -4.378 -2.901 1.00 0.00 C ATOM 188 CG LYS A 15 12.281 -3.383 -3.070 1.00 0.00 C ATOM 189 CD LYS A 15 13.355 -3.901 -4.019 1.00 0.00 C ATOM 190 CE LYS A 15 14.055 -5.141 -3.472 1.00 0.00 C ATOM 191 NZ LYS A 15 14.761 -4.866 -2.193 1.00 0.00 N ATOM 0 H LYS A 15 9.297 -2.816 -3.912 1.00 0.00 H new ATOM 0 HA LYS A 15 10.989 -4.971 -4.969 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.457 -4.009 -2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.533 -5.327 -2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.890 -2.438 -3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.727 -3.177 -2.097 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.904 -4.136 -4.983 1.00 0.00 H new ATOM 0 HD3 LYS A 15 14.092 -3.117 -4.194 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.322 -5.932 -3.318 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.770 -5.508 -4.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.384 -5.666 -1.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.329 -4.000 -2.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.064 -4.739 -1.432 1.00 0.00 H new ATOM 205 N MET A 16 8.190 -5.406 -3.264 1.00 0.00 N ATOM 206 CA MET A 16 7.184 -6.409 -2.911 1.00 0.00 C ATOM 207 C MET A 16 5.988 -6.358 -3.852 1.00 0.00 C ATOM 208 O MET A 16 5.207 -7.308 -3.929 1.00 0.00 O ATOM 209 CB MET A 16 6.699 -6.224 -1.466 1.00 0.00 C ATOM 210 CG MET A 16 7.719 -6.619 -0.409 1.00 0.00 C ATOM 211 SD MET A 16 9.108 -5.474 -0.303 1.00 0.00 S ATOM 212 CE MET A 16 10.090 -6.261 0.971 1.00 0.00 C ATOM 0 H MET A 16 7.973 -4.459 -2.953 1.00 0.00 H new ATOM 0 HA MET A 16 7.664 -7.383 -3.006 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.425 -5.179 -1.318 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.794 -6.814 -1.320 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.225 -6.673 0.561 1.00 0.00 H new ATOM 0 HG3 MET A 16 8.095 -7.618 -0.631 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.989 -5.672 1.154 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.507 -6.328 1.890 1.00 0.00 H new ATOM 0 HE3 MET A 16 10.372 -7.262 0.646 1.00 0.00 H new ATOM 222 N GLY A 17 5.859 -5.262 -4.583 1.00 0.00 N ATOM 223 CA GLY A 17 4.704 -5.074 -5.435 1.00 0.00 C ATOM 224 C GLY A 17 3.620 -4.286 -4.734 1.00 0.00 C ATOM 225 O GLY A 17 3.562 -4.264 -3.506 1.00 0.00 O ATOM 0 H GLY A 17 6.535 -4.498 -4.602 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.003 -4.554 -6.345 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.312 -6.045 -5.737 1.00 0.00 H new ATOM 229 N ASP A 18 2.774 -3.619 -5.503 1.00 0.00 N ATOM 230 CA ASP A 18 1.680 -2.850 -4.932 1.00 0.00 C ATOM 231 C ASP A 18 0.446 -3.726 -4.763 1.00 0.00 C ATOM 232 O ASP A 18 0.044 -4.444 -5.682 1.00 0.00 O ATOM 233 CB ASP A 18 1.355 -1.620 -5.796 1.00 0.00 C ATOM 234 CG ASP A 18 0.891 -1.962 -7.199 1.00 0.00 C ATOM 235 OD1 ASP A 18 1.748 -2.076 -8.102 1.00 0.00 O ATOM 236 OD2 ASP A 18 -0.333 -2.096 -7.413 1.00 0.00 O ATOM 0 H ASP A 18 2.824 -3.595 -6.522 1.00 0.00 H new ATOM 0 HA ASP A 18 1.994 -2.496 -3.950 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.581 -1.034 -5.300 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.241 -0.989 -5.860 1.00 0.00 H new ATOM 241 N TRP A 19 -0.134 -3.689 -3.575 1.00 0.00 N ATOM 242 CA TRP A 19 -1.351 -4.422 -3.298 1.00 0.00 C ATOM 243 C TRP A 19 -2.247 -3.611 -2.371 1.00 0.00 C ATOM 244 O TRP A 19 -1.906 -3.330 -1.223 1.00 0.00 O ATOM 245 CB TRP A 19 -1.039 -5.814 -2.717 1.00 0.00 C ATOM 246 CG TRP A 19 -0.057 -5.824 -1.577 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.227 -5.361 -1.595 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.266 -6.362 -0.264 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.815 -5.542 -0.373 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.923 -6.161 0.462 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.344 -6.983 0.374 1.00 0.00 C ATOM 252 CZ2 TRP A 19 1.063 -6.559 1.788 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.199 -7.379 1.689 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.004 -7.163 2.383 1.00 0.00 C ATOM 0 H TRP A 19 0.224 -3.154 -2.784 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.887 -4.581 -4.234 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.971 -6.266 -2.377 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.651 -6.446 -3.516 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.710 -4.915 -2.452 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.764 -5.262 -0.124 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.273 -7.150 -0.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.985 -6.395 2.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.023 -7.864 2.191 1.00 0.00 H new ATOM 0 HH2 TRP A 19 0.075 -7.482 3.412 1.00 0.00 H new ATOM 265 N CYS A 20 -3.373 -3.205 -2.918 1.00 0.00 N ATOM 266 CA CYS A 20 -4.343 -2.374 -2.231 1.00 0.00 C ATOM 267 C CYS A 20 -5.672 -2.487 -2.946 1.00 0.00 C ATOM 268 O CYS A 20 -5.702 -2.796 -4.137 1.00 0.00 O ATOM 269 CB CYS A 20 -3.876 -0.917 -2.262 1.00 0.00 C ATOM 270 SG CYS A 20 -5.125 0.313 -1.757 1.00 0.00 S ATOM 0 H CYS A 20 -3.646 -3.447 -3.870 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.446 -2.700 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.008 -0.817 -1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.545 -0.680 -3.273 1.00 0.00 H new ATOM 275 N CYS A 21 -6.768 -2.253 -2.253 1.00 0.00 N ATOM 276 CA CYS A 21 -7.999 -2.030 -2.962 1.00 0.00 C ATOM 277 C CYS A 21 -8.066 -0.548 -3.265 1.00 0.00 C ATOM 278 O CYS A 21 -8.371 0.271 -2.400 1.00 0.00 O ATOM 279 CB CYS A 21 -9.213 -2.488 -2.153 1.00 0.00 C ATOM 280 SG CYS A 21 -10.020 -3.991 -2.806 1.00 0.00 S ATOM 0 H CYS A 21 -6.828 -2.214 -1.236 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.019 -2.616 -3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.902 -2.673 -1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.943 -1.679 -2.125 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.034 -4.301 -2.054 1.00 0.00 H new ATOM 285 N GLY A 22 -7.781 -0.219 -4.505 1.00 0.00 N ATOM 286 CA GLY A 22 -7.646 1.162 -4.896 1.00 0.00 C ATOM 287 C GLY A 22 -6.253 1.446 -5.420 1.00 0.00 C ATOM 288 O GLY A 22 -5.913 1.051 -6.535 1.00 0.00 O ATOM 0 H GLY A 22 -7.639 -0.891 -5.259 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.382 1.400 -5.664 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.856 1.807 -4.043 1.00 0.00 H new ATOM 292 N ARG A 23 -5.439 2.119 -4.615 1.00 0.00 N ATOM 293 CA ARG A 23 -4.058 2.422 -4.984 1.00 0.00 C ATOM 294 C ARG A 23 -3.152 2.361 -3.762 1.00 0.00 C ATOM 295 O ARG A 23 -3.559 2.741 -2.664 1.00 0.00 O ATOM 296 CB ARG A 23 -3.956 3.818 -5.603 1.00 0.00 C ATOM 297 CG ARG A 23 -4.679 3.968 -6.931 1.00 0.00 C ATOM 298 CD ARG A 23 -4.586 5.388 -7.465 1.00 0.00 C ATOM 299 NE ARG A 23 -5.373 5.566 -8.682 1.00 0.00 N ATOM 300 CZ ARG A 23 -5.498 6.727 -9.320 1.00 0.00 C ATOM 301 NH1 ARG A 23 -4.848 7.800 -8.888 1.00 0.00 N ATOM 302 NH2 ARG A 23 -6.260 6.808 -10.401 1.00 0.00 N ATOM 0 H ARG A 23 -5.712 2.468 -3.696 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.740 1.677 -5.713 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.360 4.545 -4.899 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.904 4.063 -5.746 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.252 3.277 -7.658 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.727 3.693 -6.808 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.933 6.086 -6.703 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.543 5.632 -7.668 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.855 4.753 -9.065 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.250 7.737 -8.064 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.946 8.688 -9.380 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.750 5.981 -10.743 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.357 7.697 -10.891 1.00 0.00 H new ATOM 316 N CYS A 24 -1.923 1.902 -3.951 1.00 0.00 N ATOM 317 CA CYS A 24 -0.940 1.916 -2.878 1.00 0.00 C ATOM 318 C CYS A 24 -0.070 3.158 -3.027 1.00 0.00 C ATOM 319 O CYS A 24 0.719 3.271 -3.966 1.00 0.00 O ATOM 320 CB CYS A 24 -0.078 0.641 -2.913 1.00 0.00 C ATOM 321 SG CYS A 24 1.251 0.577 -1.658 1.00 0.00 S ATOM 0 H CYS A 24 -1.584 1.517 -4.833 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.451 1.941 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.728 -0.224 -2.778 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.371 0.550 -3.902 1.00 0.00 H new ATOM 326 N ILE A 25 -0.239 4.094 -2.107 1.00 0.00 N ATOM 327 CA ILE A 25 0.432 5.382 -2.176 1.00 0.00 C ATOM 328 C ILE A 25 1.105 5.688 -0.845 1.00 0.00 C ATOM 329 O ILE A 25 0.440 5.710 0.191 1.00 0.00 O ATOM 330 CB ILE A 25 -0.569 6.514 -2.497 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.373 6.187 -3.758 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.160 7.840 -2.661 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.428 7.218 -4.089 1.00 0.00 C ATOM 0 H ILE A 25 -0.844 3.983 -1.293 1.00 0.00 H new ATOM 0 HA ILE A 25 1.176 5.329 -2.971 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.264 6.601 -1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.689 6.096 -4.602 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.853 5.217 -3.631 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.561 8.626 -2.887 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.685 8.083 -1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.879 7.762 -3.477 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.957 6.920 -4.994 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.135 7.293 -3.263 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.953 8.186 -4.249 1.00 0.00 H new ATOM 345 N ARG A 26 2.417 5.913 -0.877 1.00 0.00 N ATOM 346 CA ARG A 26 3.190 6.194 0.332 1.00 0.00 C ATOM 347 C ARG A 26 3.079 5.041 1.321 1.00 0.00 C ATOM 348 O ARG A 26 2.959 5.252 2.530 1.00 0.00 O ATOM 349 CB ARG A 26 2.724 7.495 0.990 1.00 0.00 C ATOM 350 CG ARG A 26 3.116 8.747 0.231 1.00 0.00 C ATOM 351 CD ARG A 26 2.505 9.983 0.872 1.00 0.00 C ATOM 352 NE ARG A 26 2.800 10.061 2.303 1.00 0.00 N ATOM 353 CZ ARG A 26 2.374 11.035 3.106 1.00 0.00 C ATOM 354 NH1 ARG A 26 1.657 12.038 2.617 1.00 0.00 N ATOM 355 NH2 ARG A 26 2.671 11.009 4.398 1.00 0.00 N ATOM 0 H ARG A 26 2.971 5.906 -1.734 1.00 0.00 H new ATOM 0 HA ARG A 26 4.234 6.308 0.041 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.639 7.470 1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.138 7.549 1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.202 8.841 0.212 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.785 8.668 -0.805 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.885 10.875 0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.425 9.972 0.725 1.00 0.00 H new ATOM 0 HE ARG A 26 3.369 9.321 2.713 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.430 12.065 1.623 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.333 12.782 3.235 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.226 10.243 4.778 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.344 11.755 5.012 1.00 0.00 H new ATOM 369 N ASN A 27 3.113 3.825 0.784 1.00 0.00 N ATOM 370 CA ASN A 27 2.989 2.602 1.578 1.00 0.00 C ATOM 371 C ASN A 27 1.636 2.525 2.276 1.00 0.00 C ATOM 372 O ASN A 27 1.476 1.825 3.278 1.00 0.00 O ATOM 373 CB ASN A 27 4.113 2.485 2.613 1.00 0.00 C ATOM 374 CG ASN A 27 5.482 2.330 1.982 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.235 3.295 1.845 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.803 1.119 1.561 1.00 0.00 N ATOM 0 H ASN A 27 3.227 3.657 -0.216 1.00 0.00 H new ATOM 0 HA ASN A 27 3.071 1.767 0.882 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.109 3.371 3.248 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.917 1.629 3.259 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.701 0.959 1.105 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.153 0.344 1.692 1.00 0.00 H new ATOM 383 N GLU A 28 0.660 3.238 1.738 1.00 0.00 N ATOM 384 CA GLU A 28 -0.681 3.242 2.293 1.00 0.00 C ATOM 385 C GLU A 28 -1.682 2.832 1.224 1.00 0.00 C ATOM 386 O GLU A 28 -1.460 3.049 0.035 1.00 0.00 O ATOM 387 CB GLU A 28 -1.024 4.637 2.846 1.00 0.00 C ATOM 388 CG GLU A 28 -2.415 4.749 3.460 1.00 0.00 C ATOM 389 CD GLU A 28 -2.703 6.132 4.000 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.366 6.398 5.170 1.00 0.00 O ATOM 391 OE2 GLU A 28 -3.271 6.963 3.262 1.00 0.00 O ATOM 0 H GLU A 28 0.774 3.825 0.912 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.730 2.526 3.113 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.285 4.907 3.600 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.937 5.365 2.040 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.162 4.494 2.708 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.512 4.021 4.265 1.00 0.00 H new ATOM 398 N CYS A 29 -2.784 2.254 1.652 1.00 0.00 N ATOM 399 CA CYS A 29 -3.815 1.818 0.735 1.00 0.00 C ATOM 400 C CYS A 29 -4.947 2.829 0.730 1.00 0.00 C ATOM 401 O CYS A 29 -5.557 3.101 1.767 1.00 0.00 O ATOM 402 CB CYS A 29 -4.326 0.443 1.158 1.00 0.00 C ATOM 403 SG CYS A 29 -5.658 -0.227 0.117 1.00 0.00 S ATOM 0 H CYS A 29 -2.989 2.074 2.635 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.406 1.744 -0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.491 -0.258 1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.683 0.504 2.186 1.00 0.00 H new ATOM 408 N ARG A 30 -5.202 3.401 -0.437 1.00 0.00 N ATOM 409 CA ARG A 30 -6.182 4.466 -0.573 1.00 0.00 C ATOM 410 C ARG A 30 -7.170 4.152 -1.686 1.00 0.00 C ATOM 411 O ARG A 30 -6.784 3.696 -2.764 1.00 0.00 O ATOM 412 CB ARG A 30 -5.486 5.795 -0.880 1.00 0.00 C ATOM 413 CG ARG A 30 -4.484 6.230 0.178 1.00 0.00 C ATOM 414 CD ARG A 30 -3.847 7.563 -0.180 1.00 0.00 C ATOM 415 NE ARG A 30 -2.963 8.056 0.877 1.00 0.00 N ATOM 416 CZ ARG A 30 -2.169 9.114 0.748 1.00 0.00 C ATOM 417 NH1 ARG A 30 -2.150 9.799 -0.392 1.00 0.00 N ATOM 418 NH2 ARG A 30 -1.393 9.494 1.760 1.00 0.00 N ATOM 0 H ARG A 30 -4.740 3.143 -1.309 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.721 4.546 0.371 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.973 5.711 -1.838 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.242 6.572 -0.990 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.983 6.311 1.144 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.709 5.471 0.282 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.280 7.456 -1.105 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.629 8.298 -0.369 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.956 7.557 1.767 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.745 9.513 -1.169 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.540 10.611 -0.489 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.407 8.973 2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.784 10.306 1.659 1.00 0.00 H new