USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 CYS SG : rot 180:sc= -3.73! USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0524 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N GLY A 7 2.830 4.650 5.368 1.00 0.00 N ATOM 74 CA GLY A 7 3.741 5.581 4.709 1.00 0.00 C ATOM 75 C GLY A 7 4.774 4.889 3.833 1.00 0.00 C ATOM 76 O GLY A 7 5.904 5.370 3.705 1.00 0.00 O ATOM 0 HA2 GLY A 7 3.163 6.275 4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.254 6.174 5.466 1.00 0.00 H new ATOM 80 N GLU A 8 4.380 3.759 3.233 1.00 0.00 N ATOM 81 CA GLU A 8 5.263 2.985 2.360 1.00 0.00 C ATOM 82 C GLU A 8 4.558 2.660 1.038 1.00 0.00 C ATOM 83 O GLU A 8 3.338 2.815 0.925 1.00 0.00 O ATOM 84 CB GLU A 8 5.706 1.697 3.069 1.00 0.00 C ATOM 85 CG GLU A 8 7.101 1.226 2.679 1.00 0.00 C ATOM 86 CD GLU A 8 7.512 -0.042 3.400 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.049 0.061 4.523 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.297 -1.139 2.842 1.00 0.00 O ATOM 0 H GLU A 8 3.447 3.360 3.339 1.00 0.00 H new ATOM 0 HA GLU A 8 6.148 3.581 2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.676 1.858 4.147 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.990 0.906 2.845 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.135 1.055 1.603 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.821 2.014 2.899 1.00 0.00 H new ATOM 95 N GLN A 9 5.335 2.198 0.047 1.00 0.00 N ATOM 96 CA GLN A 9 4.803 1.859 -1.278 1.00 0.00 C ATOM 97 C GLN A 9 4.144 0.473 -1.288 1.00 0.00 C ATOM 98 O GLN A 9 4.725 -0.506 -0.810 1.00 0.00 O ATOM 99 CB GLN A 9 5.925 1.919 -2.324 1.00 0.00 C ATOM 100 CG GLN A 9 5.432 2.045 -3.762 1.00 0.00 C ATOM 101 CD GLN A 9 6.563 2.030 -4.771 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.104 3.074 -5.131 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.928 0.838 -5.230 1.00 0.00 N ATOM 0 H GLN A 9 6.340 2.050 0.141 1.00 0.00 H new ATOM 0 HA GLN A 9 4.035 2.591 -1.527 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.572 2.766 -2.098 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.535 1.020 -2.238 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.746 1.227 -3.980 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.868 2.971 -3.869 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.451 -0.002 -4.903 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.685 0.763 -5.909 1.00 0.00 H new ATOM 112 N CYS A 10 2.929 0.423 -1.839 1.00 0.00 N ATOM 113 CA CYS A 10 2.164 -0.818 -1.951 1.00 0.00 C ATOM 114 C CYS A 10 1.784 -1.074 -3.405 1.00 0.00 C ATOM 115 O CYS A 10 1.148 -0.230 -4.044 1.00 0.00 O ATOM 116 CB CYS A 10 0.907 -0.750 -1.078 1.00 0.00 C ATOM 117 SG CYS A 10 -0.032 0.806 -1.243 1.00 0.00 S ATOM 0 H CYS A 10 2.450 1.240 -2.219 1.00 0.00 H new ATOM 0 HA CYS A 10 2.785 -1.643 -1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.254 -1.585 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.195 -0.879 -0.035 1.00 0.00 H new ATOM 122 N ASP A 11 2.176 -2.243 -3.924 1.00 0.00 N ATOM 123 CA ASP A 11 1.884 -2.604 -5.315 1.00 0.00 C ATOM 124 C ASP A 11 0.717 -3.590 -5.405 1.00 0.00 C ATOM 125 O ASP A 11 0.425 -4.313 -4.447 1.00 0.00 O ATOM 126 CB ASP A 11 3.138 -3.161 -6.026 1.00 0.00 C ATOM 127 CG ASP A 11 3.821 -4.301 -5.284 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.231 -5.398 -5.207 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.951 -4.093 -4.792 1.00 0.00 O ATOM 0 H ASP A 11 2.694 -2.952 -3.404 1.00 0.00 H new ATOM 0 HA ASP A 11 1.586 -1.692 -5.832 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.855 -3.507 -7.020 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.854 -2.351 -6.163 1.00 0.00 H new ATOM 134 N VAL A 12 0.063 -3.604 -6.572 1.00 0.00 N ATOM 135 CA VAL A 12 -1.088 -4.484 -6.831 1.00 0.00 C ATOM 136 C VAL A 12 -0.655 -5.887 -7.310 1.00 0.00 C ATOM 137 O VAL A 12 -1.475 -6.657 -7.825 1.00 0.00 O ATOM 138 CB VAL A 12 -2.079 -3.852 -7.864 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.870 -2.721 -7.222 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.365 -3.346 -9.122 1.00 0.00 C ATOM 0 H VAL A 12 0.313 -3.009 -7.362 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.603 -4.596 -5.877 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.763 -4.642 -8.172 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.554 -2.293 -7.955 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.440 -3.109 -6.378 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.184 -1.949 -6.873 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.096 -2.917 -9.807 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.636 -2.584 -8.845 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.855 -4.177 -9.610 1.00 0.00 H new ATOM 150 N GLU A 13 0.631 -6.213 -7.117 1.00 0.00 N ATOM 151 CA GLU A 13 1.174 -7.506 -7.534 1.00 0.00 C ATOM 152 C GLU A 13 1.251 -8.493 -6.366 1.00 0.00 C ATOM 153 O GLU A 13 0.558 -9.515 -6.379 1.00 0.00 O ATOM 154 CB GLU A 13 2.558 -7.331 -8.179 1.00 0.00 C ATOM 155 CG GLU A 13 2.516 -6.718 -9.572 1.00 0.00 C ATOM 156 CD GLU A 13 3.895 -6.558 -10.181 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.515 -5.493 -9.976 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.357 -7.498 -10.860 1.00 0.00 O ATOM 0 H GLU A 13 1.312 -5.596 -6.674 1.00 0.00 H new ATOM 0 HA GLU A 13 0.491 -7.922 -8.274 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.172 -6.702 -7.534 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.048 -8.303 -8.235 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.906 -7.345 -10.222 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.030 -5.744 -9.522 1.00 0.00 H new ATOM 165 N PHE A 14 2.092 -8.190 -5.357 1.00 0.00 N ATOM 166 CA PHE A 14 2.261 -9.077 -4.195 1.00 0.00 C ATOM 167 C PHE A 14 2.652 -8.312 -2.918 1.00 0.00 C ATOM 168 O PHE A 14 2.840 -8.929 -1.862 1.00 0.00 O ATOM 169 CB PHE A 14 3.328 -10.145 -4.503 1.00 0.00 C ATOM 170 CG PHE A 14 3.081 -11.460 -3.820 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.289 -12.426 -4.419 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.641 -11.727 -2.582 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.059 -13.637 -3.792 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.415 -12.936 -1.951 1.00 0.00 C ATOM 175 CZ PHE A 14 2.624 -13.892 -2.556 1.00 0.00 C ATOM 0 H PHE A 14 2.660 -7.343 -5.325 1.00 0.00 H new ATOM 0 HA PHE A 14 1.296 -9.549 -4.010 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.367 -10.307 -5.580 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.305 -9.767 -4.202 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.847 -12.231 -5.385 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.261 -10.983 -2.104 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.439 -14.383 -4.267 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.857 -13.132 -0.985 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.447 -14.837 -2.065 1.00 0.00 H new ATOM 185 N ASN A 15 2.754 -6.979 -3.002 1.00 0.00 N ATOM 186 CA ASN A 15 3.136 -6.169 -1.843 1.00 0.00 C ATOM 187 C ASN A 15 2.023 -5.167 -1.444 1.00 0.00 C ATOM 188 O ASN A 15 2.139 -3.962 -1.714 1.00 0.00 O ATOM 189 CB ASN A 15 4.464 -5.445 -2.120 1.00 0.00 C ATOM 190 CG ASN A 15 5.233 -5.118 -0.851 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.046 -5.914 -0.382 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.978 -3.941 -0.290 1.00 0.00 N ATOM 0 H ASN A 15 2.579 -6.445 -3.853 1.00 0.00 H new ATOM 0 HA ASN A 15 3.273 -6.840 -0.995 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.084 -6.068 -2.765 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.263 -4.523 -2.665 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.464 -3.667 0.564 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.296 -3.312 -0.713 1.00 0.00 H new ATOM 199 N PRO A 16 0.906 -5.657 -0.823 1.00 0.00 N ATOM 200 CA PRO A 16 -0.195 -4.805 -0.360 1.00 0.00 C ATOM 201 C PRO A 16 -0.026 -4.401 1.114 1.00 0.00 C ATOM 202 O PRO A 16 0.842 -4.941 1.805 1.00 0.00 O ATOM 203 CB PRO A 16 -1.427 -5.714 -0.534 1.00 0.00 C ATOM 204 CG PRO A 16 -0.910 -7.112 -0.760 1.00 0.00 C ATOM 205 CD PRO A 16 0.586 -7.075 -0.566 1.00 0.00 C ATOM 0 HA PRO A 16 -0.258 -3.865 -0.909 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.063 -5.676 0.350 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.034 -5.385 -1.378 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.371 -7.810 -0.061 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.159 -7.456 -1.764 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.872 -7.380 0.441 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.102 -7.740 -1.259 1.00 0.00 H new ATOM 213 N CYS A 17 -0.863 -3.467 1.592 1.00 0.00 N ATOM 214 CA CYS A 17 -0.800 -3.013 2.988 1.00 0.00 C ATOM 215 C CYS A 17 -1.539 -3.999 3.907 1.00 0.00 C ATOM 216 O CYS A 17 -2.742 -4.228 3.740 1.00 0.00 O ATOM 217 CB CYS A 17 -1.404 -1.607 3.134 1.00 0.00 C ATOM 218 SG CYS A 17 -0.844 -0.403 1.881 1.00 0.00 S ATOM 0 H CYS A 17 -1.587 -3.014 1.035 1.00 0.00 H new ATOM 0 HA CYS A 17 0.249 -2.972 3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.490 -1.686 3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.159 -1.222 4.124 1.00 0.00 H new ATOM 223 N CYS A 18 -0.804 -4.583 4.866 1.00 0.00 N ATOM 224 CA CYS A 18 -1.375 -5.558 5.808 1.00 0.00 C ATOM 225 C CYS A 18 -2.054 -4.902 7.033 1.00 0.00 C ATOM 226 O CYS A 18 -3.077 -5.424 7.488 1.00 0.00 O ATOM 227 CB CYS A 18 -0.312 -6.566 6.265 1.00 0.00 C ATOM 228 SG CYS A 18 1.159 -5.832 7.054 1.00 0.00 S ATOM 0 H CYS A 18 0.188 -4.397 5.010 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.158 -6.082 5.260 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.772 -7.263 6.966 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.010 -7.148 5.401 1.00 0.00 H new ATOM 0 HG CYS A 18 1.983 -6.776 7.399 1.00 0.00 H new ATOM 233 N PRO A 19 -1.532 -3.761 7.604 1.00 0.00 N ATOM 234 CA PRO A 19 -2.160 -3.107 8.768 1.00 0.00 C ATOM 235 C PRO A 19 -3.369 -2.233 8.345 1.00 0.00 C ATOM 236 O PRO A 19 -3.682 -2.197 7.151 1.00 0.00 O ATOM 237 CB PRO A 19 -1.014 -2.253 9.364 1.00 0.00 C ATOM 238 CG PRO A 19 0.186 -2.476 8.496 1.00 0.00 C ATOM 239 CD PRO A 19 -0.325 -3.013 7.193 1.00 0.00 C ATOM 0 HA PRO A 19 -2.569 -3.819 9.485 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.287 -1.198 9.383 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.807 -2.547 10.393 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.733 -1.546 8.344 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.876 -3.180 8.962 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.563 -2.214 6.491 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.406 -3.659 6.706 1.00 0.00 H new ATOM 247 N PRO A 20 -4.092 -1.534 9.293 1.00 0.00 N ATOM 248 CA PRO A 20 -5.260 -0.684 8.942 1.00 0.00 C ATOM 249 C PRO A 20 -4.907 0.543 8.069 1.00 0.00 C ATOM 250 O PRO A 20 -5.089 1.697 8.477 1.00 0.00 O ATOM 251 CB PRO A 20 -5.814 -0.246 10.312 1.00 0.00 C ATOM 252 CG PRO A 20 -5.225 -1.188 11.301 1.00 0.00 C ATOM 253 CD PRO A 20 -3.874 -1.543 10.760 1.00 0.00 C ATOM 0 HA PRO A 20 -5.974 -1.236 8.330 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.535 0.783 10.537 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.903 -0.292 10.327 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.145 -0.725 12.284 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.847 -2.076 11.416 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.116 -0.820 11.060 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.541 -2.519 11.113 1.00 0.00 H new ATOM 261 N LEU A 21 -4.403 0.265 6.860 1.00 0.00 N ATOM 262 CA LEU A 21 -4.033 1.302 5.893 1.00 0.00 C ATOM 263 C LEU A 21 -4.549 0.938 4.502 1.00 0.00 C ATOM 264 O LEU A 21 -4.815 -0.233 4.214 1.00 0.00 O ATOM 265 CB LEU A 21 -2.500 1.506 5.835 1.00 0.00 C ATOM 266 CG LEU A 21 -1.785 2.053 7.098 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.528 3.221 7.742 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.542 0.944 8.109 1.00 0.00 C ATOM 0 H LEU A 21 -4.241 -0.685 6.526 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.491 2.234 6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.046 0.547 5.584 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.286 2.186 5.010 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.822 2.441 6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.980 3.561 8.621 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.610 4.039 7.026 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.526 2.898 8.039 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.040 1.354 8.985 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.496 0.509 8.408 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.916 0.173 7.660 1.00 0.00 H new ATOM 280 N THR A 22 -4.681 1.955 3.650 1.00 0.00 N ATOM 281 CA THR A 22 -5.160 1.776 2.280 1.00 0.00 C ATOM 282 C THR A 22 -4.050 2.091 1.270 1.00 0.00 C ATOM 283 O THR A 22 -3.086 2.785 1.598 1.00 0.00 O ATOM 284 CB THR A 22 -6.424 2.644 2.001 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.844 2.501 0.637 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.196 4.122 2.311 1.00 0.00 C ATOM 0 H THR A 22 -4.460 2.922 3.889 1.00 0.00 H new ATOM 0 HA THR A 22 -5.444 0.730 2.163 1.00 0.00 H new ATOM 0 HB THR A 22 -7.206 2.280 2.667 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.640 3.051 0.480 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.107 4.683 2.100 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.935 4.237 3.363 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.384 4.503 1.692 1.00 0.00 H new ATOM 294 N CYS A 23 -4.202 1.580 0.048 1.00 0.00 N ATOM 295 CA CYS A 23 -3.215 1.797 -1.007 1.00 0.00 C ATOM 296 C CYS A 23 -3.652 2.933 -1.937 1.00 0.00 C ATOM 297 O CYS A 23 -4.559 2.767 -2.763 1.00 0.00 O ATOM 298 CB CYS A 23 -3.002 0.502 -1.793 1.00 0.00 C ATOM 299 SG CYS A 23 -1.413 0.413 -2.681 1.00 0.00 S ATOM 0 H CYS A 23 -5.001 1.012 -0.235 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.270 2.088 -0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.068 -0.341 -1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.813 0.390 -2.512 1.00 0.00 H new ATOM 304 N ILE A 24 -3.009 4.095 -1.775 1.00 0.00 N ATOM 305 CA ILE A 24 -3.305 5.276 -2.586 1.00 0.00 C ATOM 306 C ILE A 24 -2.005 5.845 -3.182 1.00 0.00 C ATOM 307 O ILE A 24 -1.052 6.092 -2.439 1.00 0.00 O ATOM 308 CB ILE A 24 -4.036 6.397 -1.781 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.199 5.809 -0.962 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.542 7.499 -2.724 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.771 6.748 0.088 1.00 0.00 C ATOM 0 H ILE A 24 -2.274 4.240 -1.083 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.978 4.950 -3.379 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.321 6.840 -1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.997 5.519 -1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.856 4.899 -0.469 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.048 8.270 -2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.698 7.940 -3.255 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.239 7.070 -3.444 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.585 6.251 0.616 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.990 7.019 0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.149 7.648 -0.396 1.00 0.00 H new ATOM 323 N PRO A 25 -1.950 6.071 -4.529 1.00 0.00 N ATOM 324 CA PRO A 25 -3.068 5.796 -5.469 1.00 0.00 C ATOM 325 C PRO A 25 -3.355 4.294 -5.669 1.00 0.00 C ATOM 326 O PRO A 25 -4.505 3.863 -5.541 1.00 0.00 O ATOM 327 CB PRO A 25 -2.598 6.448 -6.778 1.00 0.00 C ATOM 328 CG PRO A 25 -1.110 6.485 -6.682 1.00 0.00 C ATOM 329 CD PRO A 25 -0.798 6.685 -5.224 1.00 0.00 C ATOM 0 HA PRO A 25 -4.011 6.190 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.923 5.872 -7.644 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.011 7.451 -6.889 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.671 5.558 -7.052 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.699 7.295 -7.284 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.140 6.204 -4.946 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.699 7.742 -4.977 1.00 0.00 H new ATOM 337 N GLY A 26 -2.306 3.513 -5.982 1.00 0.00 N ATOM 338 CA GLY A 26 -2.462 2.074 -6.184 1.00 0.00 C ATOM 339 C GLY A 26 -2.921 1.711 -7.586 1.00 0.00 C ATOM 340 O GLY A 26 -3.666 0.743 -7.762 1.00 0.00 O ATOM 0 H GLY A 26 -1.352 3.856 -6.098 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.512 1.580 -5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.182 1.689 -5.462 1.00 0.00 H new ATOM 344 N ASP A 27 -2.475 2.491 -8.582 1.00 0.00 N ATOM 345 CA ASP A 27 -2.850 2.253 -9.980 1.00 0.00 C ATOM 346 C ASP A 27 -1.655 2.480 -10.935 1.00 0.00 C ATOM 347 O ASP A 27 -1.534 3.561 -11.528 1.00 0.00 O ATOM 348 CB ASP A 27 -4.035 3.150 -10.383 1.00 0.00 C ATOM 349 CG ASP A 27 -5.328 2.755 -9.694 1.00 0.00 C ATOM 350 OD1 ASP A 27 -5.600 3.281 -8.595 1.00 0.00 O ATOM 351 OD2 ASP A 27 -6.068 1.919 -10.255 1.00 0.00 O ATOM 0 H ASP A 27 -1.856 3.290 -8.444 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.153 1.210 -10.066 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.800 4.186 -10.140 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.173 3.099 -11.463 1.00 0.00 H new ATOM 356 N PRO A 28 -0.726 1.481 -11.087 1.00 0.00 N ATOM 357 CA PRO A 28 -0.759 0.172 -10.399 1.00 0.00 C ATOM 358 C PRO A 28 -0.172 0.229 -8.984 1.00 0.00 C ATOM 359 O PRO A 28 -0.632 -0.482 -8.085 1.00 0.00 O ATOM 360 CB PRO A 28 0.116 -0.731 -11.290 1.00 0.00 C ATOM 361 CG PRO A 28 0.613 0.125 -12.417 1.00 0.00 C ATOM 362 CD PRO A 28 0.435 1.554 -11.988 1.00 0.00 C ATOM 0 HA PRO A 28 -1.782 -0.182 -10.273 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.949 -1.144 -10.722 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.460 -1.575 -11.670 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.661 -0.087 -12.630 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.054 -0.077 -13.331 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.319 1.937 -11.478 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.247 2.211 -12.837 1.00 0.00 H new ATOM 370 N TYR A 29 0.847 1.085 -8.804 1.00 0.00 N ATOM 371 CA TYR A 29 1.522 1.251 -7.511 1.00 0.00 C ATOM 372 C TYR A 29 0.822 2.301 -6.654 1.00 0.00 C ATOM 373 O TYR A 29 0.164 3.208 -7.177 1.00 0.00 O ATOM 374 CB TYR A 29 2.988 1.653 -7.719 1.00 0.00 C ATOM 375 CG TYR A 29 3.820 0.617 -8.450 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.818 0.547 -9.838 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.604 -0.290 -7.749 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.574 -0.397 -10.506 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.364 -1.237 -8.410 1.00 0.00 C ATOM 380 CZ TYR A 29 5.344 -1.286 -9.788 1.00 0.00 C ATOM 381 OH TYR A 29 6.098 -2.228 -10.450 1.00 0.00 O ATOM 0 H TYR A 29 1.222 1.676 -9.546 1.00 0.00 H new ATOM 0 HA TYR A 29 1.480 0.294 -6.991 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.021 2.588 -8.278 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.441 1.846 -6.747 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.215 1.242 -10.404 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.620 -0.255 -6.670 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.562 -0.438 -11.585 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.970 -1.934 -7.850 1.00 0.00 H new ATOM 0 HH TYR A 29 6.583 -2.776 -9.798 1.00 0.00 H new ATOM 391 N GLY A 30 0.967 2.165 -5.334 1.00 0.00 N ATOM 392 CA GLY A 30 0.351 3.098 -4.412 1.00 0.00 C ATOM 393 C GLY A 30 1.121 3.236 -3.112 1.00 0.00 C ATOM 394 O GLY A 30 2.270 2.796 -3.015 1.00 0.00 O ATOM 0 H GLY A 30 1.504 1.420 -4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.274 4.075 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.665 2.769 -4.194 1.00 0.00 H new ATOM 398 N ILE A 31 0.482 3.860 -2.118 1.00 0.00 N ATOM 399 CA ILE A 31 1.086 4.072 -0.796 1.00 0.00 C ATOM 400 C ILE A 31 0.078 3.678 0.294 1.00 0.00 C ATOM 401 O ILE A 31 -1.132 3.725 0.069 1.00 0.00 O ATOM 402 CB ILE A 31 1.528 5.565 -0.582 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.220 6.179 -1.838 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.425 5.720 0.656 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.518 5.506 -2.291 1.00 0.00 C ATOM 0 H ILE A 31 -0.464 4.231 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 31 1.978 3.449 -0.734 1.00 0.00 H new ATOM 0 HB ILE A 31 0.609 6.126 -0.415 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.513 6.152 -2.667 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.431 7.229 -1.634 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.710 6.766 0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.881 5.393 1.542 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.321 5.111 0.535 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.906 6.019 -3.171 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.253 5.556 -1.488 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.320 4.463 -2.537 1.00 0.00 H new ATOM 417 N CYS A 32 0.587 3.296 1.470 1.00 0.00 N ATOM 418 CA CYS A 32 -0.267 2.901 2.596 1.00 0.00 C ATOM 419 C CYS A 32 -0.667 4.129 3.425 1.00 0.00 C ATOM 420 O CYS A 32 0.116 4.622 4.249 1.00 0.00 O ATOM 421 CB CYS A 32 0.447 1.865 3.475 1.00 0.00 C ATOM 422 SG CYS A 32 0.907 0.320 2.617 1.00 0.00 S ATOM 0 H CYS A 32 1.587 3.252 1.667 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.174 2.446 2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.349 2.318 3.886 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.198 1.618 4.318 1.00 0.00 H new ATOM 427 N TYR A 33 -1.888 4.631 3.178 1.00 0.00 N ATOM 428 CA TYR A 33 -2.401 5.803 3.886 1.00 0.00 C ATOM 429 C TYR A 33 -3.475 5.413 4.900 1.00 0.00 C ATOM 430 O TYR A 33 -4.128 4.377 4.755 1.00 0.00 O ATOM 431 CB TYR A 33 -2.969 6.809 2.880 1.00 0.00 C ATOM 432 CG TYR A 33 -1.934 7.751 2.293 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.467 8.842 3.022 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.433 7.562 1.009 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.533 9.710 2.489 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.501 8.427 0.471 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.053 9.498 1.214 1.00 0.00 C ATOM 438 OH TYR A 33 0.875 10.362 0.680 1.00 0.00 O ATOM 0 H TYR A 33 -2.534 4.240 2.492 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.575 6.260 4.431 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.449 6.263 2.068 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.744 7.398 3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.841 9.013 4.021 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.779 6.724 0.423 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.181 10.551 3.069 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.124 8.265 -0.528 1.00 0.00 H new ATOM 0 HH TYR A 33 1.110 10.071 -0.226 1.00 0.00 H new ATOM 448 N ILE A 34 -3.649 6.258 5.923 1.00 0.00 N ATOM 449 CA ILE A 34 -4.643 6.020 6.974 1.00 0.00 C ATOM 450 C ILE A 34 -5.980 6.703 6.626 1.00 0.00 C ATOM 451 O ILE A 34 -6.006 7.872 6.227 1.00 0.00 O ATOM 452 CB ILE A 34 -4.103 6.471 8.377 1.00 0.00 C ATOM 453 CG1 ILE A 34 -5.011 5.947 9.510 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.935 7.998 8.468 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.283 5.666 10.813 1.00 0.00 C ATOM 0 H ILE A 34 -3.111 7.116 6.045 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.829 4.948 7.033 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.113 6.031 8.498 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.798 6.678 9.697 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.499 5.032 9.175 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.559 8.264 9.456 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.228 8.332 7.709 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.899 8.480 8.304 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.993 5.302 11.555 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.515 4.911 10.645 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.818 6.583 11.175 1.00 0.00 H new ATOM 467 N ILE A 35 -7.074 5.950 6.779 1.00 0.00 N ATOM 468 CA ILE A 35 -8.419 6.456 6.487 1.00 0.00 C ATOM 469 C ILE A 35 -9.372 6.213 7.660 1.00 0.00 C ATOM 470 O ILE A 35 -9.923 7.202 8.187 1.00 0.00 O ATOM 471 CB ILE A 35 -9.016 5.850 5.178 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.802 4.326 5.082 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.416 6.537 3.961 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.019 3.515 5.474 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.549 5.039 8.048 1.00 0.00 O ATOM 0 H ILE A 35 -7.054 4.984 7.105 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.313 7.530 6.334 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.092 6.024 5.206 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.520 4.071 4.060 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.967 4.044 5.723 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.840 6.106 3.054 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.642 7.603 3.996 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.335 6.395 3.959 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.793 2.453 5.382 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.289 3.740 6.506 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.852 3.768 4.817 1.00 0.00 H new