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= -3.7! USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0551 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 2.827 4.653 5.362 1.00 0.00 N ATOM 74 CA GLY A 7 3.739 5.582 4.702 1.00 0.00 C ATOM 75 C GLY A 7 4.771 4.886 3.829 1.00 0.00 C ATOM 76 O GLY A 7 5.905 5.361 3.709 1.00 0.00 O ATOM 0 HA2 GLY A 7 3.162 6.275 4.090 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.253 6.176 5.458 1.00 0.00 H new ATOM 80 N GLU A 8 4.374 3.761 3.224 1.00 0.00 N ATOM 81 CA GLU A 8 5.257 2.983 2.354 1.00 0.00 C ATOM 82 C GLU A 8 4.553 2.661 1.030 1.00 0.00 C ATOM 83 O GLU A 8 3.333 2.820 0.913 1.00 0.00 O ATOM 84 CB GLU A 8 5.692 1.691 3.066 1.00 0.00 C ATOM 85 CG GLU A 8 7.067 1.173 2.647 1.00 0.00 C ATOM 86 CD GLU A 8 8.210 1.919 3.313 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.640 1.493 4.406 1.00 0.00 O ATOM 88 OE2 GLU A 8 8.675 2.926 2.739 1.00 0.00 O ATOM 0 H GLU A 8 3.438 3.368 3.324 1.00 0.00 H new ATOM 0 HA GLU A 8 6.146 3.574 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.696 1.867 4.142 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.950 0.916 2.872 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.140 0.113 2.892 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.167 1.258 1.565 1.00 0.00 H new ATOM 95 N GLN A 9 5.331 2.199 0.039 1.00 0.00 N ATOM 96 CA GLN A 9 4.802 1.861 -1.286 1.00 0.00 C ATOM 97 C GLN A 9 4.143 0.475 -1.298 1.00 0.00 C ATOM 98 O GLN A 9 4.725 -0.504 -0.825 1.00 0.00 O ATOM 99 CB GLN A 9 5.925 1.922 -2.331 1.00 0.00 C ATOM 100 CG GLN A 9 5.434 2.047 -3.770 1.00 0.00 C ATOM 101 CD GLN A 9 6.567 2.030 -4.777 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.109 3.074 -5.137 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.931 0.838 -5.235 1.00 0.00 N ATOM 0 H GLN A 9 6.336 2.051 0.135 1.00 0.00 H new ATOM 0 HA GLN A 9 4.034 2.594 -1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.571 2.770 -2.104 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.536 1.024 -2.244 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.747 1.229 -3.988 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.871 2.974 -3.878 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.453 -0.002 -4.908 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.689 0.762 -5.914 1.00 0.00 H new ATOM 112 N CYS A 10 2.926 0.426 -1.846 1.00 0.00 N ATOM 113 CA CYS A 10 2.162 -0.813 -1.957 1.00 0.00 C ATOM 114 C CYS A 10 1.781 -1.071 -3.412 1.00 0.00 C ATOM 115 O CYS A 10 1.145 -0.225 -4.051 1.00 0.00 O ATOM 116 CB CYS A 10 0.903 -0.747 -1.085 1.00 0.00 C ATOM 117 SG CYS A 10 -0.037 0.808 -1.252 1.00 0.00 S ATOM 0 H CYS A 10 2.446 1.243 -2.223 1.00 0.00 H new ATOM 0 HA CYS A 10 2.785 -1.635 -1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.252 -1.582 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.190 -0.876 -0.041 1.00 0.00 H new ATOM 122 N ASP A 11 2.174 -2.238 -3.930 1.00 0.00 N ATOM 123 CA ASP A 11 1.883 -2.600 -5.321 1.00 0.00 C ATOM 124 C ASP A 11 0.719 -3.588 -5.412 1.00 0.00 C ATOM 125 O ASP A 11 0.427 -4.311 -4.454 1.00 0.00 O ATOM 126 CB ASP A 11 3.137 -3.155 -6.032 1.00 0.00 C ATOM 127 CG ASP A 11 3.823 -4.293 -5.290 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.232 -5.390 -5.207 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.951 -4.084 -4.797 1.00 0.00 O ATOM 0 H ASP A 11 2.692 -2.946 -3.410 1.00 0.00 H new ATOM 0 HA ASP A 11 1.583 -1.688 -5.837 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.854 -3.503 -7.025 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.852 -2.344 -6.170 1.00 0.00 H new ATOM 134 N VAL A 12 0.065 -3.603 -6.580 1.00 0.00 N ATOM 135 CA VAL A 12 -1.085 -4.485 -6.840 1.00 0.00 C ATOM 136 C VAL A 12 -0.648 -5.888 -7.316 1.00 0.00 C ATOM 137 O VAL A 12 -1.467 -6.659 -7.831 1.00 0.00 O ATOM 138 CB VAL A 12 -2.075 -3.855 -7.874 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.871 -2.727 -7.234 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.359 -3.347 -9.131 1.00 0.00 C ATOM 0 H VAL A 12 0.315 -3.008 -7.370 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.603 -4.597 -5.887 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.757 -4.647 -8.184 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.554 -2.301 -7.969 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.442 -3.117 -6.391 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.188 -1.954 -6.883 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.089 -2.919 -9.818 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.632 -2.584 -8.852 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.846 -4.176 -9.618 1.00 0.00 H new ATOM 150 N GLU A 13 0.637 -6.213 -7.117 1.00 0.00 N ATOM 151 CA GLU A 13 1.183 -7.506 -7.533 1.00 0.00 C ATOM 152 C GLU A 13 1.261 -8.491 -6.363 1.00 0.00 C ATOM 153 O GLU A 13 0.568 -9.512 -6.372 1.00 0.00 O ATOM 154 CB GLU A 13 2.566 -7.330 -8.178 1.00 0.00 C ATOM 155 CG GLU A 13 2.522 -6.720 -9.572 1.00 0.00 C ATOM 156 CD GLU A 13 3.901 -6.560 -10.182 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.518 -5.493 -9.982 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.364 -7.502 -10.859 1.00 0.00 O ATOM 0 H GLU A 13 1.315 -5.596 -6.670 1.00 0.00 H new ATOM 0 HA GLU A 13 0.501 -7.924 -8.274 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.179 -6.698 -7.535 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.057 -8.301 -8.232 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.912 -7.349 -10.221 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.035 -5.746 -9.523 1.00 0.00 H new ATOM 165 N PHE A 14 2.103 -8.185 -5.355 1.00 0.00 N ATOM 166 CA PHE A 14 2.276 -9.070 -4.192 1.00 0.00 C ATOM 167 C PHE A 14 2.665 -8.303 -2.916 1.00 0.00 C ATOM 168 O PHE A 14 2.857 -8.918 -1.860 1.00 0.00 O ATOM 169 CB PHE A 14 3.343 -10.136 -4.499 1.00 0.00 C ATOM 170 CG PHE A 14 3.100 -11.451 -3.812 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.308 -12.419 -4.408 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.662 -11.714 -2.575 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.081 -13.628 -3.778 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.440 -12.921 -1.941 1.00 0.00 C ATOM 175 CZ PHE A 14 2.648 -13.879 -2.543 1.00 0.00 C ATOM 0 H PHE A 14 2.669 -7.337 -5.325 1.00 0.00 H new ATOM 0 HA PHE A 14 1.312 -9.544 -4.005 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.380 -10.300 -5.576 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.320 -9.756 -4.201 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.864 -12.227 -5.374 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.281 -10.967 -2.100 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.461 -14.376 -4.250 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.885 -13.115 -0.976 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.472 -14.823 -2.049 1.00 0.00 H new ATOM 185 N ASN A 15 2.763 -6.969 -3.001 1.00 0.00 N ATOM 186 CA ASN A 15 3.143 -6.157 -1.842 1.00 0.00 C ATOM 187 C ASN A 15 2.028 -5.157 -1.444 1.00 0.00 C ATOM 188 O ASN A 15 2.140 -3.952 -1.715 1.00 0.00 O ATOM 189 CB ASN A 15 4.469 -5.430 -2.121 1.00 0.00 C ATOM 190 CG ASN A 15 5.237 -5.099 -0.854 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.054 -5.890 -0.383 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.975 -3.923 -0.293 1.00 0.00 N ATOM 0 H ASN A 15 2.586 -6.436 -3.852 1.00 0.00 H new ATOM 0 HA ASN A 15 3.281 -6.826 -0.993 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.091 -6.052 -2.765 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.265 -4.509 -2.668 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.459 -3.646 0.561 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.290 -3.297 -0.717 1.00 0.00 H new ATOM 199 N PRO A 16 0.912 -5.651 -0.824 1.00 0.00 N ATOM 200 CA PRO A 16 -0.192 -4.801 -0.360 1.00 0.00 C ATOM 201 C PRO A 16 -0.024 -4.399 1.115 1.00 0.00 C ATOM 202 O PRO A 16 0.844 -4.937 1.806 1.00 0.00 O ATOM 203 CB PRO A 16 -1.421 -5.713 -0.535 1.00 0.00 C ATOM 204 CG PRO A 16 -0.900 -7.111 -0.762 1.00 0.00 C ATOM 205 CD PRO A 16 0.595 -7.069 -0.567 1.00 0.00 C ATOM 0 HA PRO A 16 -0.257 -3.861 -0.907 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.058 -5.677 0.349 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.028 -5.385 -1.379 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.359 -7.810 -0.063 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.147 -7.455 -1.766 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.881 -7.373 0.440 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.113 -7.732 -1.259 1.00 0.00 H new ATOM 213 N CYS A 17 -0.862 -3.466 1.593 1.00 0.00 N ATOM 214 CA CYS A 17 -0.801 -3.014 2.990 1.00 0.00 C ATOM 215 C CYS A 17 -1.543 -3.999 3.906 1.00 0.00 C ATOM 216 O CYS A 17 -2.746 -4.228 3.737 1.00 0.00 O ATOM 217 CB CYS A 17 -1.403 -1.607 3.136 1.00 0.00 C ATOM 218 SG CYS A 17 -0.844 -0.404 1.880 1.00 0.00 S ATOM 0 H CYS A 17 -1.586 -3.012 1.035 1.00 0.00 H new ATOM 0 HA CYS A 17 0.247 -2.976 3.287 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.489 -1.684 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.155 -1.221 4.125 1.00 0.00 H new ATOM 223 N CYS A 18 -0.812 -4.584 4.868 1.00 0.00 N ATOM 224 CA CYS A 18 -1.386 -5.558 5.808 1.00 0.00 C ATOM 225 C CYS A 18 -2.065 -4.900 7.033 1.00 0.00 C ATOM 226 O CYS A 18 -3.088 -5.421 7.488 1.00 0.00 O ATOM 227 CB CYS A 18 -0.325 -6.569 6.267 1.00 0.00 C ATOM 228 SG CYS A 18 1.140 -5.840 7.068 1.00 0.00 S ATOM 0 H CYS A 18 0.180 -4.398 5.015 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.169 -6.081 5.258 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.789 -7.269 6.961 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.002 -7.147 5.403 1.00 0.00 H new ATOM 0 HG CYS A 18 1.962 -6.786 7.413 1.00 0.00 H new ATOM 233 N PRO A 19 -1.540 -3.760 7.604 1.00 0.00 N ATOM 234 CA PRO A 19 -2.168 -3.104 8.767 1.00 0.00 C ATOM 235 C PRO A 19 -3.376 -2.230 8.345 1.00 0.00 C ATOM 236 O PRO A 19 -3.691 -2.196 7.151 1.00 0.00 O ATOM 237 CB PRO A 19 -1.021 -2.252 9.362 1.00 0.00 C ATOM 238 CG PRO A 19 0.179 -2.479 8.497 1.00 0.00 C ATOM 239 CD PRO A 19 -0.332 -3.014 7.193 1.00 0.00 C ATOM 0 HA PRO A 19 -2.579 -3.815 9.484 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.292 -1.196 9.378 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.816 -2.544 10.392 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.730 -1.551 8.346 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.866 -3.185 8.964 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.568 -2.214 6.491 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.398 -3.660 6.706 1.00 0.00 H new ATOM 247 N PRO A 20 -4.096 -1.530 9.292 1.00 0.00 N ATOM 248 CA PRO A 20 -5.265 -0.679 8.941 1.00 0.00 C ATOM 249 C PRO A 20 -4.911 0.547 8.066 1.00 0.00 C ATOM 250 O PRO A 20 -5.096 1.702 8.472 1.00 0.00 O ATOM 251 CB PRO A 20 -5.817 -0.238 10.312 1.00 0.00 C ATOM 252 CG PRO A 20 -5.227 -1.179 11.300 1.00 0.00 C ATOM 253 CD PRO A 20 -3.877 -1.535 10.759 1.00 0.00 C ATOM 0 HA PRO A 20 -5.981 -1.231 8.331 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.537 0.791 10.535 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.906 -0.283 10.329 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.146 -0.715 12.283 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.849 -2.066 11.417 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.119 -0.811 11.057 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.544 -2.510 11.114 1.00 0.00 H new ATOM 261 N LEU A 21 -4.404 0.267 6.859 1.00 0.00 N ATOM 262 CA LEU A 21 -4.033 1.303 5.890 1.00 0.00 C ATOM 263 C LEU A 21 -4.548 0.936 4.500 1.00 0.00 C ATOM 264 O LEU A 21 -4.812 -0.236 4.214 1.00 0.00 O ATOM 265 CB LEU A 21 -2.500 1.508 5.834 1.00 0.00 C ATOM 266 CG LEU A 21 -1.787 2.056 7.096 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.531 3.225 7.739 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.544 0.949 8.110 1.00 0.00 C ATOM 0 H LEU A 21 -4.240 -0.684 6.528 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.492 2.236 6.217 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.045 0.549 5.585 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.285 2.187 5.009 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.824 2.443 6.762 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.983 3.566 8.618 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.612 4.043 7.023 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.529 2.902 8.036 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.042 1.361 8.986 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.498 0.514 8.409 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.918 0.177 7.663 1.00 0.00 H new ATOM 280 N THR A 22 -4.681 1.952 3.646 1.00 0.00 N ATOM 281 CA THR A 22 -5.161 1.770 2.277 1.00 0.00 C ATOM 282 C THR A 22 -4.051 2.084 1.267 1.00 0.00 C ATOM 283 O THR A 22 -3.086 2.777 1.595 1.00 0.00 O ATOM 284 CB THR A 22 -6.426 2.636 1.997 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.845 2.490 0.633 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.199 4.114 2.306 1.00 0.00 C ATOM 0 H THR A 22 -4.460 2.919 3.883 1.00 0.00 H new ATOM 0 HA THR A 22 -5.445 0.724 2.161 1.00 0.00 H new ATOM 0 HB THR A 22 -7.208 2.272 2.663 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.641 3.039 0.475 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.110 4.674 2.094 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.938 4.230 3.358 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.387 4.495 1.687 1.00 0.00 H new ATOM 294 N CYS A 23 -4.204 1.574 0.044 1.00 0.00 N ATOM 295 CA CYS A 23 -3.220 1.793 -1.012 1.00 0.00 C ATOM 296 C CYS A 23 -3.657 2.929 -1.942 1.00 0.00 C ATOM 297 O CYS A 23 -4.565 2.762 -2.766 1.00 0.00 O ATOM 298 CB CYS A 23 -3.007 0.497 -1.799 1.00 0.00 C ATOM 299 SG CYS A 23 -1.418 0.411 -2.687 1.00 0.00 S ATOM 0 H CYS A 23 -5.003 1.005 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.275 2.086 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.072 -0.346 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.818 0.385 -2.518 1.00 0.00 H new ATOM 304 N ILE A 24 -3.014 4.091 -1.779 1.00 0.00 N ATOM 305 CA ILE A 24 -3.311 5.272 -2.591 1.00 0.00 C ATOM 306 C ILE A 24 -2.013 5.843 -3.185 1.00 0.00 C ATOM 307 O ILE A 24 -1.058 6.091 -2.442 1.00 0.00 O ATOM 308 CB ILE A 24 -4.044 6.392 -1.784 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.207 5.803 -0.965 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.552 7.494 -2.727 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.780 6.741 0.084 1.00 0.00 C ATOM 0 H ILE A 24 -2.280 4.237 -1.086 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.982 4.946 -3.386 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.329 6.835 -1.091 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.005 5.512 -1.648 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.863 4.894 -0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.059 8.264 -2.146 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.709 7.936 -3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.249 7.064 -3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.594 6.243 0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.999 7.013 0.794 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.159 7.641 -0.401 1.00 0.00 H new ATOM 323 N PRO A 25 -1.957 6.068 -4.532 1.00 0.00 N ATOM 324 CA PRO A 25 -3.074 5.792 -5.473 1.00 0.00 C ATOM 325 C PRO A 25 -3.359 4.289 -5.673 1.00 0.00 C ATOM 326 O PRO A 25 -4.508 3.856 -5.544 1.00 0.00 O ATOM 327 CB PRO A 25 -2.604 6.444 -6.782 1.00 0.00 C ATOM 328 CG PRO A 25 -1.117 6.483 -6.685 1.00 0.00 C ATOM 329 CD PRO A 25 -0.805 6.685 -5.228 1.00 0.00 C ATOM 0 HA PRO A 25 -4.018 6.186 -5.096 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.927 5.867 -7.648 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.018 7.446 -6.894 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.677 5.557 -7.054 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.707 7.293 -7.288 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.134 6.206 -4.950 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.709 7.743 -4.982 1.00 0.00 H new ATOM 337 N GLY A 26 -2.309 3.510 -5.986 1.00 0.00 N ATOM 338 CA GLY A 26 -2.461 2.071 -6.187 1.00 0.00 C ATOM 339 C GLY A 26 -2.919 1.707 -7.589 1.00 0.00 C ATOM 340 O GLY A 26 -3.662 0.736 -7.765 1.00 0.00 O ATOM 0 H GLY A 26 -1.356 3.855 -6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.509 1.580 -5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.180 1.684 -5.465 1.00 0.00 H new ATOM 344 N ASP A 27 -2.476 2.488 -8.585 1.00 0.00 N ATOM 345 CA ASP A 27 -2.850 2.249 -9.984 1.00 0.00 C ATOM 346 C ASP A 27 -1.656 2.479 -10.938 1.00 0.00 C ATOM 347 O ASP A 27 -1.538 3.560 -11.531 1.00 0.00 O ATOM 348 CB ASP A 27 -4.038 3.143 -10.386 1.00 0.00 C ATOM 349 CG ASP A 27 -5.329 2.746 -9.697 1.00 0.00 C ATOM 350 OD1 ASP A 27 -5.603 3.273 -8.596 1.00 0.00 O ATOM 351 OD2 ASP A 27 -6.068 1.909 -10.256 1.00 0.00 O ATOM 0 H ASP A 27 -1.860 3.289 -8.447 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.150 1.205 -10.072 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.805 4.180 -10.143 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.177 3.092 -11.466 1.00 0.00 H new ATOM 356 N PRO A 28 -0.725 1.482 -11.092 1.00 0.00 N ATOM 357 CA PRO A 28 -0.755 0.172 -10.404 1.00 0.00 C ATOM 358 C PRO A 28 -0.168 0.230 -8.988 1.00 0.00 C ATOM 359 O PRO A 28 -0.626 -0.484 -8.091 1.00 0.00 O ATOM 360 CB PRO A 28 0.121 -0.729 -11.296 1.00 0.00 C ATOM 361 CG PRO A 28 0.617 0.130 -12.421 1.00 0.00 C ATOM 362 CD PRO A 28 0.436 1.558 -11.992 1.00 0.00 C ATOM 0 HA PRO A 28 -1.777 -0.184 -10.277 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.955 -1.143 -10.728 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.454 -1.572 -11.678 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.665 -0.079 -12.634 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.060 -0.072 -13.336 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.319 1.942 -11.482 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.247 2.215 -12.841 1.00 0.00 H new ATOM 370 N TYR A 29 0.848 1.088 -8.807 1.00 0.00 N ATOM 371 CA TYR A 29 1.523 1.256 -7.515 1.00 0.00 C ATOM 372 C TYR A 29 0.821 2.305 -6.657 1.00 0.00 C ATOM 373 O TYR A 29 0.162 3.210 -7.181 1.00 0.00 O ATOM 374 CB TYR A 29 2.988 1.660 -7.723 1.00 0.00 C ATOM 375 CG TYR A 29 3.822 0.624 -8.454 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.821 0.555 -9.843 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.606 -0.283 -7.754 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.577 -0.388 -10.511 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.366 -1.229 -8.415 1.00 0.00 C ATOM 380 CZ TYR A 29 5.349 -1.277 -9.793 1.00 0.00 C ATOM 381 OH TYR A 29 6.104 -2.219 -10.454 1.00 0.00 O ATOM 0 H TYR A 29 1.221 1.681 -9.549 1.00 0.00 H new ATOM 0 HA TYR A 29 1.483 0.299 -6.995 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.019 2.595 -8.282 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.441 1.854 -6.751 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.219 1.251 -10.409 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.622 -0.249 -6.675 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.564 -0.429 -11.590 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.970 -1.927 -7.855 1.00 0.00 H new ATOM 0 HH TYR A 29 6.590 -2.766 -9.801 1.00 0.00 H new ATOM 391 N GLY A 30 0.968 2.168 -5.339 1.00 0.00 N ATOM 392 CA GLY A 30 0.350 3.100 -4.415 1.00 0.00 C ATOM 393 C GLY A 30 1.119 3.239 -3.116 1.00 0.00 C ATOM 394 O GLY A 30 2.269 2.802 -3.019 1.00 0.00 O ATOM 0 H GLY A 30 1.507 1.424 -4.896 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.271 4.077 -4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.665 2.769 -4.197 1.00 0.00 H new ATOM 398 N ILE A 31 0.478 3.861 -2.122 1.00 0.00 N ATOM 399 CA ILE A 31 1.081 4.075 -0.799 1.00 0.00 C ATOM 400 C ILE A 31 0.074 3.678 0.290 1.00 0.00 C ATOM 401 O ILE A 31 -1.136 3.722 0.065 1.00 0.00 O ATOM 402 CB ILE A 31 1.519 5.568 -0.585 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.210 6.184 -1.841 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.418 5.725 0.652 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.509 5.516 -2.295 1.00 0.00 C ATOM 0 H ILE A 31 -0.469 4.230 -2.209 1.00 0.00 H new ATOM 0 HA ILE A 31 1.975 3.454 -0.737 1.00 0.00 H new ATOM 0 HB ILE A 31 0.598 6.126 -0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.502 6.155 -2.670 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.418 7.234 -1.636 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.700 6.772 0.766 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.877 5.396 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.315 5.119 0.529 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.895 6.031 -3.175 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.245 5.568 -1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.314 4.472 -2.542 1.00 0.00 H new ATOM 417 N CYS A 32 0.583 3.296 1.466 1.00 0.00 N ATOM 418 CA CYS A 32 -0.269 2.901 2.592 1.00 0.00 C ATOM 419 C CYS A 32 -0.672 4.127 3.421 1.00 0.00 C ATOM 420 O CYS A 32 0.109 4.620 4.246 1.00 0.00 O ATOM 421 CB CYS A 32 0.447 1.865 3.471 1.00 0.00 C ATOM 422 SG CYS A 32 0.907 0.319 2.614 1.00 0.00 S ATOM 0 H CYS A 32 1.583 3.252 1.663 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.176 2.446 2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.349 2.319 3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.197 1.618 4.315 1.00 0.00 H new ATOM 427 N TYR A 33 -1.892 4.629 3.174 1.00 0.00 N ATOM 428 CA TYR A 33 -2.407 5.800 3.881 1.00 0.00 C ATOM 429 C TYR A 33 -3.478 5.409 4.895 1.00 0.00 C ATOM 430 O TYR A 33 -4.163 4.398 4.726 1.00 0.00 O ATOM 431 CB TYR A 33 -2.977 6.804 2.877 1.00 0.00 C ATOM 432 CG TYR A 33 -1.946 7.750 2.289 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.480 8.842 3.016 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.444 7.560 1.005 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.550 9.713 2.483 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.512 8.426 0.467 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.069 9.500 1.209 1.00 0.00 C ATOM 438 OH TYR A 33 0.858 10.365 0.674 1.00 0.00 O ATOM 0 H TYR A 33 -2.537 4.238 2.488 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.581 6.259 4.425 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.456 6.257 2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.754 7.391 3.368 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.853 9.011 4.015 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.789 6.721 0.419 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.202 10.556 3.061 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.132 8.262 -0.531 1.00 0.00 H new ATOM 0 HH TYR A 33 1.094 10.073 -0.231 1.00 0.00 H new ATOM 448 N ILE A 34 -3.614 6.226 5.946 1.00 0.00 N ATOM 449 CA ILE A 34 -4.600 5.984 7.002 1.00 0.00 C ATOM 450 C ILE A 34 -5.903 6.757 6.721 1.00 0.00 C ATOM 451 O ILE A 34 -5.869 7.941 6.368 1.00 0.00 O ATOM 452 CB ILE A 34 -4.010 6.328 8.416 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.921 5.788 9.538 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.761 7.836 8.586 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.184 5.396 10.807 1.00 0.00 C ATOM 0 H ILE A 34 -3.050 7.064 6.087 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.844 4.922 7.005 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.042 5.833 8.491 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.664 6.547 9.783 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.463 4.920 9.164 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.353 8.028 9.578 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.052 8.175 7.830 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.701 8.375 8.470 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.898 5.027 11.543 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.460 4.613 10.580 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.664 6.266 11.209 1.00 0.00 H new ATOM 467 N ILE A 35 -7.035 6.065 6.878 1.00 0.00 N ATOM 468 CA ILE A 35 -8.356 6.660 6.646 1.00 0.00 C ATOM 469 C ILE A 35 -9.206 6.641 7.921 1.00 0.00 C ATOM 470 O ILE A 35 -9.488 7.734 8.456 1.00 0.00 O ATOM 471 CB ILE A 35 -9.129 5.969 5.479 1.00 0.00 C ATOM 472 CG1 ILE A 35 -9.061 4.427 5.567 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.583 6.451 4.138 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.351 3.731 5.178 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.573 5.536 8.378 1.00 0.00 O ATOM 0 H ILE A 35 -7.064 5.087 7.166 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.176 7.695 6.354 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.179 6.249 5.566 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.259 4.071 4.921 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.799 4.142 6.586 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -9.127 5.965 3.328 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.707 7.531 4.062 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.524 6.202 4.065 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -10.223 2.652 5.266 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -11.154 4.056 5.840 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.605 3.984 4.149 1.00 0.00 H new