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= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0579 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 2.927 4.784 5.274 1.00 0.00 N ATOM 74 CA GLY A 7 3.832 5.700 4.587 1.00 0.00 C ATOM 75 C GLY A 7 4.850 4.982 3.714 1.00 0.00 C ATOM 76 O GLY A 7 5.971 5.468 3.536 1.00 0.00 O ATOM 0 HA2 GLY A 7 3.249 6.384 3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.357 6.306 5.325 1.00 0.00 H new ATOM 80 N GLU A 8 4.451 3.825 3.175 1.00 0.00 N ATOM 81 CA GLU A 8 5.317 3.021 2.312 1.00 0.00 C ATOM 82 C GLU A 8 4.604 2.700 0.994 1.00 0.00 C ATOM 83 O GLU A 8 3.383 2.848 0.890 1.00 0.00 O ATOM 84 CB GLU A 8 5.725 1.728 3.039 1.00 0.00 C ATOM 85 CG GLU A 8 7.079 1.165 2.613 1.00 0.00 C ATOM 86 CD GLU A 8 8.251 1.886 3.257 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.736 2.875 2.669 1.00 0.00 O ATOM 88 OE2 GLU A 8 8.682 1.461 4.350 1.00 0.00 O ATOM 0 H GLU A 8 3.525 3.423 3.324 1.00 0.00 H new ATOM 0 HA GLU A 8 6.218 3.590 2.082 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.746 1.920 4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.960 0.971 2.866 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.124 0.107 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.169 1.232 1.529 1.00 0.00 H new ATOM 95 N GLN A 9 5.377 2.247 -0.005 1.00 0.00 N ATOM 96 CA GLN A 9 4.836 1.911 -1.325 1.00 0.00 C ATOM 97 C GLN A 9 4.194 0.517 -1.334 1.00 0.00 C ATOM 98 O GLN A 9 4.788 -0.455 -0.857 1.00 0.00 O ATOM 99 CB GLN A 9 5.944 1.991 -2.386 1.00 0.00 C ATOM 100 CG GLN A 9 5.430 2.110 -3.816 1.00 0.00 C ATOM 101 CD GLN A 9 6.551 2.194 -4.834 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.023 1.178 -5.343 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.983 3.414 -5.135 1.00 0.00 N ATOM 0 H GLN A 9 6.384 2.105 0.080 1.00 0.00 H new ATOM 0 HA GLN A 9 4.058 2.637 -1.561 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.580 2.849 -2.168 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.570 1.102 -2.309 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.800 1.250 -4.045 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.801 2.996 -3.900 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.562 4.229 -4.688 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.735 3.536 -5.813 1.00 0.00 H new ATOM 112 N CYS A 10 2.981 0.453 -1.885 1.00 0.00 N ATOM 113 CA CYS A 10 2.230 -0.796 -1.991 1.00 0.00 C ATOM 114 C CYS A 10 1.843 -1.061 -3.442 1.00 0.00 C ATOM 115 O CYS A 10 1.198 -0.225 -4.080 1.00 0.00 O ATOM 116 CB CYS A 10 0.979 -0.744 -1.109 1.00 0.00 C ATOM 117 SG CYS A 10 0.021 0.801 -1.264 1.00 0.00 S ATOM 0 H CYS A 10 2.494 1.263 -2.269 1.00 0.00 H new ATOM 0 HA CYS A 10 2.865 -1.612 -1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.334 -1.586 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.276 -0.872 -0.068 1.00 0.00 H new ATOM 122 N ASP A 11 2.241 -2.229 -3.955 1.00 0.00 N ATOM 123 CA ASP A 11 1.945 -2.604 -5.342 1.00 0.00 C ATOM 124 C ASP A 11 0.775 -3.586 -5.419 1.00 0.00 C ATOM 125 O ASP A 11 0.476 -4.291 -4.449 1.00 0.00 O ATOM 126 CB ASP A 11 3.195 -3.176 -6.047 1.00 0.00 C ATOM 127 CG ASP A 11 3.875 -4.309 -5.289 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.283 -5.403 -5.198 1.00 0.00 O ATOM 129 OD2 ASP A 11 5.001 -4.095 -4.791 1.00 0.00 O ATOM 0 H ASP A 11 2.767 -2.930 -3.433 1.00 0.00 H new ATOM 0 HA ASP A 11 1.650 -1.696 -5.868 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.908 -3.536 -7.035 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.914 -2.371 -6.197 1.00 0.00 H new ATOM 134 N VAL A 12 0.122 -3.617 -6.587 1.00 0.00 N ATOM 135 CA VAL A 12 -1.033 -4.498 -6.831 1.00 0.00 C ATOM 136 C VAL A 12 -0.605 -5.908 -7.291 1.00 0.00 C ATOM 137 O VAL A 12 -1.424 -6.677 -7.809 1.00 0.00 O ATOM 138 CB VAL A 12 -2.024 -3.875 -7.870 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.816 -2.739 -7.241 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.310 -3.382 -9.134 1.00 0.00 C ATOM 0 H VAL A 12 0.375 -3.037 -7.387 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.547 -4.597 -5.875 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.708 -4.669 -8.169 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.499 -2.319 -7.979 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.387 -3.119 -6.393 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.131 -1.964 -6.899 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.041 -2.959 -9.823 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.580 -2.618 -8.865 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.801 -4.218 -9.614 1.00 0.00 H new ATOM 150 N GLU A 13 0.676 -6.243 -7.076 1.00 0.00 N ATOM 151 CA GLU A 13 1.214 -7.545 -7.472 1.00 0.00 C ATOM 152 C GLU A 13 1.301 -8.507 -6.284 1.00 0.00 C ATOM 153 O GLU A 13 0.612 -9.532 -6.271 1.00 0.00 O ATOM 154 CB GLU A 13 2.591 -7.386 -8.135 1.00 0.00 C ATOM 155 CG GLU A 13 2.536 -6.801 -9.538 1.00 0.00 C ATOM 156 CD GLU A 13 3.910 -6.656 -10.163 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.532 -5.587 -9.989 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.364 -7.611 -10.829 1.00 0.00 O ATOM 0 H GLU A 13 1.356 -5.627 -6.630 1.00 0.00 H new ATOM 0 HA GLU A 13 0.524 -7.975 -8.197 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.213 -6.746 -7.509 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.078 -8.360 -8.177 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.919 -7.440 -10.170 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.052 -5.825 -9.502 1.00 0.00 H new ATOM 165 N PHE A 14 2.146 -8.179 -5.287 1.00 0.00 N ATOM 166 CA PHE A 14 2.324 -9.040 -4.107 1.00 0.00 C ATOM 167 C PHE A 14 2.706 -8.245 -2.846 1.00 0.00 C ATOM 168 O PHE A 14 2.925 -8.840 -1.783 1.00 0.00 O ATOM 169 CB PHE A 14 3.400 -10.105 -4.394 1.00 0.00 C ATOM 170 CG PHE A 14 3.167 -11.405 -3.679 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.373 -12.388 -4.249 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.738 -11.640 -2.441 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.155 -13.585 -3.592 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.523 -12.833 -1.779 1.00 0.00 C ATOM 175 CZ PHE A 14 2.731 -13.807 -2.355 1.00 0.00 C ATOM 0 H PHE A 14 2.711 -7.330 -5.277 1.00 0.00 H new ATOM 0 HA PHE A 14 1.364 -9.517 -3.911 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.437 -10.292 -5.467 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.375 -9.711 -4.106 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.921 -12.217 -5.215 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.359 -10.882 -1.987 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.536 -14.345 -4.045 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.973 -13.004 -0.812 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.562 -14.741 -1.840 1.00 0.00 H new ATOM 185 N ASN A 15 2.766 -6.912 -2.951 1.00 0.00 N ATOM 186 CA ASN A 15 3.133 -6.072 -1.807 1.00 0.00 C ATOM 187 C ASN A 15 2.018 -5.054 -1.457 1.00 0.00 C ATOM 188 O ASN A 15 2.172 -3.848 -1.699 1.00 0.00 O ATOM 189 CB ASN A 15 4.470 -5.365 -2.083 1.00 0.00 C ATOM 190 CG ASN A 15 5.211 -4.988 -0.810 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.012 -5.766 -0.293 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.945 -3.791 -0.303 1.00 0.00 N ATOM 0 H ASN A 15 2.567 -6.397 -3.808 1.00 0.00 H new ATOM 0 HA ASN A 15 3.252 -6.717 -0.936 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.102 -6.016 -2.687 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.286 -4.466 -2.671 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.412 -3.483 0.550 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.273 -3.179 -0.766 1.00 0.00 H new ATOM 199 N PRO A 16 0.860 -5.529 -0.904 1.00 0.00 N ATOM 200 CA PRO A 16 -0.250 -4.660 -0.492 1.00 0.00 C ATOM 201 C PRO A 16 -0.153 -4.271 0.992 1.00 0.00 C ATOM 202 O PRO A 16 0.683 -4.818 1.719 1.00 0.00 O ATOM 203 CB PRO A 16 -1.487 -5.544 -0.738 1.00 0.00 C ATOM 204 CG PRO A 16 -0.984 -6.950 -0.955 1.00 0.00 C ATOM 205 CD PRO A 16 0.499 -6.943 -0.680 1.00 0.00 C ATOM 0 HA PRO A 16 -0.266 -3.715 -1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.166 -5.504 0.114 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.045 -5.195 -1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.495 -7.648 -0.291 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.184 -7.277 -1.975 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.724 -7.263 0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.039 -7.611 -1.351 1.00 0.00 H new ATOM 213 N CYS A 17 -1.008 -3.338 1.440 1.00 0.00 N ATOM 214 CA CYS A 17 -1.010 -2.906 2.843 1.00 0.00 C ATOM 215 C CYS A 17 -1.859 -3.864 3.695 1.00 0.00 C ATOM 216 O CYS A 17 -3.093 -3.856 3.616 1.00 0.00 O ATOM 217 CB CYS A 17 -1.535 -1.466 2.979 1.00 0.00 C ATOM 218 SG CYS A 17 -0.824 -0.278 1.789 1.00 0.00 S ATOM 0 H CYS A 17 -1.701 -2.872 0.854 1.00 0.00 H new ATOM 0 HA CYS A 17 0.018 -2.927 3.204 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.618 -1.476 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.330 -1.113 3.990 1.00 0.00 H new ATOM 223 N CYS A 18 -1.177 -4.701 4.493 1.00 0.00 N ATOM 224 CA CYS A 18 -1.845 -5.680 5.366 1.00 0.00 C ATOM 225 C CYS A 18 -2.401 -5.040 6.658 1.00 0.00 C ATOM 226 O CYS A 18 -3.501 -5.410 7.078 1.00 0.00 O ATOM 227 CB CYS A 18 -0.902 -6.834 5.717 1.00 0.00 C ATOM 228 SG CYS A 18 -0.231 -7.717 4.268 1.00 0.00 S ATOM 0 H CYS A 18 -0.159 -4.719 4.552 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.693 -6.069 4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.073 -6.444 6.307 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.435 -7.546 6.347 1.00 0.00 H new ATOM 0 HG CYS A 18 0.555 -8.672 4.668 1.00 0.00 H new ATOM 233 N PRO A 19 -1.674 -4.074 7.322 1.00 0.00 N ATOM 234 CA PRO A 19 -2.172 -3.419 8.554 1.00 0.00 C ATOM 235 C PRO A 19 -3.342 -2.451 8.240 1.00 0.00 C ATOM 236 O PRO A 19 -3.735 -2.361 7.074 1.00 0.00 O ATOM 237 CB PRO A 19 -0.932 -2.666 9.091 1.00 0.00 C ATOM 238 CG PRO A 19 0.225 -3.130 8.275 1.00 0.00 C ATOM 239 CD PRO A 19 -0.345 -3.535 6.953 1.00 0.00 C ATOM 0 HA PRO A 19 -2.577 -4.125 9.279 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.063 -1.588 9.002 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.774 -2.881 10.148 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.963 -2.337 8.156 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.732 -3.967 8.755 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.427 -2.689 6.271 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.273 -4.285 6.458 1.00 0.00 H new ATOM 247 N PRO A 20 -3.948 -1.731 9.252 1.00 0.00 N ATOM 248 CA PRO A 20 -5.081 -0.797 8.998 1.00 0.00 C ATOM 249 C PRO A 20 -4.729 0.429 8.117 1.00 0.00 C ATOM 250 O PRO A 20 -4.936 1.582 8.516 1.00 0.00 O ATOM 251 CB PRO A 20 -5.508 -0.361 10.413 1.00 0.00 C ATOM 252 CG PRO A 20 -4.319 -0.594 11.276 1.00 0.00 C ATOM 253 CD PRO A 20 -3.629 -1.797 10.705 1.00 0.00 C ATOM 0 HA PRO A 20 -5.865 -1.290 8.424 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.804 0.688 10.428 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.364 -0.939 10.760 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.659 0.273 11.274 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.615 -0.767 12.311 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.554 -1.763 10.881 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.996 -2.720 11.154 1.00 0.00 H new ATOM 261 N LEU A 21 -4.212 0.156 6.911 1.00 0.00 N ATOM 262 CA LEU A 21 -3.852 1.200 5.947 1.00 0.00 C ATOM 263 C LEU A 21 -4.374 0.835 4.558 1.00 0.00 C ATOM 264 O LEU A 21 -4.599 -0.341 4.259 1.00 0.00 O ATOM 265 CB LEU A 21 -2.323 1.416 5.882 1.00 0.00 C ATOM 266 CG LEU A 21 -1.606 1.943 7.153 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.367 3.078 7.836 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.331 0.810 8.128 1.00 0.00 C ATOM 0 H LEU A 21 -4.033 -0.792 6.579 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.312 2.129 6.283 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.863 0.466 5.609 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.119 2.114 5.070 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.654 2.361 6.824 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.817 3.405 8.718 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.473 3.913 7.144 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.355 2.726 8.134 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.828 1.204 9.011 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.273 0.347 8.423 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.695 0.065 7.650 1.00 0.00 H new ATOM 280 N THR A 22 -4.557 1.857 3.721 1.00 0.00 N ATOM 281 CA THR A 22 -5.056 1.674 2.358 1.00 0.00 C ATOM 282 C THR A 22 -3.967 2.007 1.331 1.00 0.00 C ATOM 283 O THR A 22 -3.008 2.714 1.643 1.00 0.00 O ATOM 284 CB THR A 22 -6.338 2.520 2.100 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.777 2.370 0.742 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.129 4.002 2.406 1.00 0.00 C ATOM 0 H THR A 22 -4.365 2.828 3.967 1.00 0.00 H new ATOM 0 HA THR A 22 -5.326 0.624 2.244 1.00 0.00 H new ATOM 0 HB THR A 22 -7.103 2.143 2.779 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.584 2.907 0.598 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.052 4.548 2.210 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.852 4.122 3.453 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.333 4.396 1.773 1.00 0.00 H new ATOM 294 N CYS A 23 -4.134 1.498 0.110 1.00 0.00 N ATOM 295 CA CYS A 23 -3.171 1.731 -0.962 1.00 0.00 C ATOM 296 C CYS A 23 -3.641 2.861 -1.885 1.00 0.00 C ATOM 297 O CYS A 23 -4.563 2.682 -2.692 1.00 0.00 O ATOM 298 CB CYS A 23 -2.951 0.440 -1.755 1.00 0.00 C ATOM 299 SG CYS A 23 -1.379 0.383 -2.675 1.00 0.00 S ATOM 0 H CYS A 23 -4.930 0.920 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.224 2.037 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.987 -0.405 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.775 0.314 -2.458 1.00 0.00 H new ATOM 304 N ILE A 24 -3.009 4.031 -1.737 1.00 0.00 N ATOM 305 CA ILE A 24 -3.337 5.207 -2.543 1.00 0.00 C ATOM 306 C ILE A 24 -2.055 5.798 -3.155 1.00 0.00 C ATOM 307 O ILE A 24 -1.095 6.059 -2.425 1.00 0.00 O ATOM 308 CB ILE A 24 -4.076 6.315 -1.729 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.217 5.707 -0.892 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.617 7.406 -2.667 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.791 6.635 0.167 1.00 0.00 C ATOM 0 H ILE A 24 -2.262 4.186 -1.060 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.015 4.870 -3.327 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.359 6.772 -1.048 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.020 5.403 -1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.850 4.804 -0.404 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.129 8.169 -2.081 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.789 7.861 -3.211 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.317 6.963 -3.375 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.588 6.123 0.706 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.005 6.920 0.866 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.193 7.528 -0.311 1.00 0.00 H new ATOM 323 N PRO A 25 -2.021 6.026 -4.503 1.00 0.00 N ATOM 324 CA PRO A 25 -3.146 5.735 -5.428 1.00 0.00 C ATOM 325 C PRO A 25 -3.411 4.229 -5.629 1.00 0.00 C ATOM 326 O PRO A 25 -4.550 3.778 -5.481 1.00 0.00 O ATOM 327 CB PRO A 25 -2.704 6.399 -6.742 1.00 0.00 C ATOM 328 CG PRO A 25 -1.216 6.460 -6.665 1.00 0.00 C ATOM 329 CD PRO A 25 -0.887 6.662 -5.212 1.00 0.00 C ATOM 0 HA PRO A 25 -4.091 6.112 -5.036 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.031 5.820 -7.606 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.135 7.395 -6.845 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.767 5.541 -7.043 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.827 7.278 -7.271 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.062 6.196 -4.948 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.803 7.720 -4.964 1.00 0.00 H new ATOM 337 N GLY A 26 -2.354 3.468 -5.964 1.00 0.00 N ATOM 338 CA GLY A 26 -2.488 2.027 -6.166 1.00 0.00 C ATOM 339 C GLY A 26 -2.952 1.659 -7.567 1.00 0.00 C ATOM 340 O GLY A 26 -3.681 0.678 -7.739 1.00 0.00 O ATOM 0 H GLY A 26 -1.409 3.829 -6.098 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.528 1.548 -5.971 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.196 1.629 -5.439 1.00 0.00 H new ATOM 344 N ASP A 27 -2.528 2.449 -8.564 1.00 0.00 N ATOM 345 CA ASP A 27 -2.908 2.208 -9.961 1.00 0.00 C ATOM 346 C ASP A 27 -1.726 2.467 -10.923 1.00 0.00 C ATOM 347 O ASP A 27 -1.629 3.557 -11.504 1.00 0.00 O ATOM 348 CB ASP A 27 -4.116 3.081 -10.350 1.00 0.00 C ATOM 349 CG ASP A 27 -5.395 2.652 -9.656 1.00 0.00 C ATOM 350 OD1 ASP A 27 -5.673 3.163 -8.551 1.00 0.00 O ATOM 351 OD2 ASP A 27 -6.120 1.803 -10.218 1.00 0.00 O ATOM 0 H ASP A 27 -1.923 3.259 -8.428 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.188 1.158 -10.051 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.903 4.121 -10.101 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.260 3.035 -11.429 1.00 0.00 H new ATOM 356 N PRO A 28 -0.782 1.487 -11.097 1.00 0.00 N ATOM 357 CA PRO A 28 -0.785 0.167 -10.424 1.00 0.00 C ATOM 358 C PRO A 28 -0.192 0.218 -9.012 1.00 0.00 C ATOM 359 O PRO A 28 -0.631 -0.514 -8.120 1.00 0.00 O ATOM 360 CB PRO A 28 0.102 -0.708 -11.331 1.00 0.00 C ATOM 361 CG PRO A 28 0.570 0.170 -12.453 1.00 0.00 C ATOM 362 CD PRO A 28 0.371 1.591 -12.004 1.00 0.00 C ATOM 0 HA PRO A 28 -1.800 -0.208 -10.296 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.949 -1.108 -10.774 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.459 -1.560 -11.715 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.619 -0.020 -12.681 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.004 -0.031 -13.363 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.252 1.982 -11.495 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.167 2.256 -12.843 1.00 0.00 H new ATOM 370 N TYR A 29 0.809 1.093 -8.825 1.00 0.00 N ATOM 371 CA TYR A 29 1.488 1.257 -7.535 1.00 0.00 C ATOM 372 C TYR A 29 0.785 2.299 -6.670 1.00 0.00 C ATOM 373 O TYR A 29 0.109 3.197 -7.186 1.00 0.00 O ATOM 374 CB TYR A 29 2.950 1.669 -7.748 1.00 0.00 C ATOM 375 CG TYR A 29 3.784 0.642 -8.491 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.778 0.583 -9.880 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.575 -0.269 -7.800 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.534 -0.353 -10.558 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.335 -1.208 -8.471 1.00 0.00 C ATOM 380 CZ TYR A 29 5.311 -1.246 -9.850 1.00 0.00 C ATOM 381 OH TYR A 29 6.066 -2.180 -10.521 1.00 0.00 O ATOM 0 H TYR A 29 1.167 1.702 -9.561 1.00 0.00 H new ATOM 0 HA TYR A 29 1.454 0.297 -7.019 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.974 2.608 -8.300 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.408 1.858 -6.777 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.172 1.281 -10.438 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.596 -0.242 -6.721 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.517 -0.386 -11.637 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.944 -1.908 -7.919 1.00 0.00 H new ATOM 0 HH TYR A 29 6.555 -2.731 -9.875 1.00 0.00 H new ATOM 391 N GLY A 30 0.947 2.165 -5.353 1.00 0.00 N ATOM 392 CA GLY A 30 0.330 3.090 -4.422 1.00 0.00 C ATOM 393 C GLY A 30 1.115 3.241 -3.133 1.00 0.00 C ATOM 394 O GLY A 30 2.273 2.820 -3.052 1.00 0.00 O ATOM 0 H GLY A 30 1.499 1.427 -4.916 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.232 4.066 -4.898 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.678 2.746 -4.190 1.00 0.00 H new ATOM 398 N ILE A 31 0.478 3.852 -2.128 1.00 0.00 N ATOM 399 CA ILE A 31 1.099 4.074 -0.814 1.00 0.00 C ATOM 400 C ILE A 31 0.112 3.666 0.290 1.00 0.00 C ATOM 401 O ILE A 31 -1.103 3.689 0.081 1.00 0.00 O ATOM 402 CB ILE A 31 1.522 5.573 -0.607 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.192 6.193 -1.872 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.431 5.742 0.620 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.495 5.540 -2.338 1.00 0.00 C ATOM 0 H ILE A 31 -0.476 4.205 -2.200 1.00 0.00 H new ATOM 0 HA ILE A 31 2.001 3.465 -0.765 1.00 0.00 H new ATOM 0 HB ILE A 31 0.597 6.122 -0.430 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.476 6.152 -2.693 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.389 7.246 -1.673 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.702 6.792 0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.903 5.408 1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.334 5.146 0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.865 6.057 -3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.239 5.604 -1.544 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.311 4.493 -2.579 1.00 0.00 H new ATOM 417 N CYS A 32 0.643 3.299 1.462 1.00 0.00 N ATOM 418 CA CYS A 32 -0.186 2.894 2.603 1.00 0.00 C ATOM 419 C CYS A 32 -0.596 4.118 3.433 1.00 0.00 C ATOM 420 O CYS A 32 0.187 4.625 4.247 1.00 0.00 O ATOM 421 CB CYS A 32 0.560 1.871 3.471 1.00 0.00 C ATOM 422 SG CYS A 32 0.935 0.290 2.637 1.00 0.00 S ATOM 0 H CYS A 32 1.646 3.274 1.645 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.093 2.423 2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.495 2.317 3.812 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.037 1.665 4.359 1.00 0.00 H new ATOM 427 N TYR A 33 -1.827 4.601 3.197 1.00 0.00 N ATOM 428 CA TYR A 33 -2.352 5.767 3.906 1.00 0.00 C ATOM 429 C TYR A 33 -3.395 5.359 4.944 1.00 0.00 C ATOM 430 O TYR A 33 -4.053 4.324 4.801 1.00 0.00 O ATOM 431 CB TYR A 33 -2.966 6.751 2.907 1.00 0.00 C ATOM 432 CG TYR A 33 -1.971 7.721 2.296 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.546 8.845 3.000 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.465 7.521 1.015 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.648 9.737 2.445 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.565 8.410 0.457 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.161 9.515 1.175 1.00 0.00 C ATOM 438 OH TYR A 33 0.734 10.402 0.621 1.00 0.00 O ATOM 0 H TYR A 33 -2.473 4.198 2.519 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.525 6.248 4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.445 6.187 2.106 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.749 7.319 3.409 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.924 9.022 3.996 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.780 6.658 0.448 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.329 10.604 3.004 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.180 8.239 -0.538 1.00 0.00 H new ATOM 0 HH TYR A 33 0.980 10.100 -0.278 1.00 0.00 H new ATOM 448 N ILE A 34 -3.537 6.185 5.988 1.00 0.00 N ATOM 449 CA ILE A 34 -4.499 5.928 7.064 1.00 0.00 C ATOM 450 C ILE A 34 -5.825 6.668 6.798 1.00 0.00 C ATOM 451 O ILE A 34 -5.824 7.847 6.432 1.00 0.00 O ATOM 452 CB ILE A 34 -3.895 6.298 8.465 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.780 5.751 9.606 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.673 7.812 8.616 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.019 5.396 10.871 1.00 0.00 C ATOM 0 H ILE A 34 -2.995 7.040 6.109 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.716 4.860 7.081 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.916 5.823 8.532 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.539 6.494 9.849 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.304 4.864 9.250 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.254 8.022 9.600 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.982 8.157 7.847 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.625 8.332 8.509 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.715 5.020 11.621 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.278 4.629 10.647 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.517 6.284 11.255 1.00 0.00 H new ATOM 467 N ILE A 35 -6.938 5.953 6.986 1.00 0.00 N ATOM 468 CA ILE A 35 -8.276 6.516 6.773 1.00 0.00 C ATOM 469 C ILE A 35 -9.105 6.482 8.061 1.00 0.00 C ATOM 470 O ILE A 35 -9.440 5.370 8.525 1.00 0.00 O ATOM 471 CB ILE A 35 -9.051 5.804 5.620 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.946 4.265 5.711 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.536 6.293 4.270 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.227 3.539 5.352 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.410 7.570 8.594 1.00 0.00 O ATOM 0 H ILE A 35 -6.939 4.978 7.287 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.125 7.554 6.475 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.105 6.060 5.722 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.150 3.925 5.049 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.656 3.990 6.725 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.081 5.792 3.470 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.685 7.370 4.192 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.473 6.067 4.182 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -10.073 2.464 5.440 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -11.023 3.848 6.030 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.508 3.782 4.327 1.00 0.00 H new