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= -0.0571 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 2.923 4.823 5.193 1.00 0.00 N ATOM 74 CA GLY A 7 3.805 5.751 4.495 1.00 0.00 C ATOM 75 C GLY A 7 4.726 5.070 3.492 1.00 0.00 C ATOM 76 O GLY A 7 5.517 5.741 2.824 1.00 0.00 O ATOM 0 HA2 GLY A 7 3.200 6.494 3.976 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.409 6.287 5.227 1.00 0.00 H new ATOM 80 N GLU A 8 4.621 3.738 3.391 1.00 0.00 N ATOM 81 CA GLU A 8 5.443 2.954 2.467 1.00 0.00 C ATOM 82 C GLU A 8 4.679 2.680 1.164 1.00 0.00 C ATOM 83 O GLU A 8 3.463 2.886 1.095 1.00 0.00 O ATOM 84 CB GLU A 8 5.868 1.640 3.136 1.00 0.00 C ATOM 85 CG GLU A 8 7.213 1.108 2.657 1.00 0.00 C ATOM 86 CD GLU A 8 7.604 -0.189 3.338 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.262 -0.129 4.397 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.250 -1.265 2.812 1.00 0.00 O ATOM 0 H GLU A 8 3.969 3.180 3.943 1.00 0.00 H new ATOM 0 HA GLU A 8 6.337 3.525 2.217 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.912 1.791 4.215 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.103 0.886 2.950 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.174 0.951 1.579 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.983 1.857 2.842 1.00 0.00 H new ATOM 95 N GLN A 9 5.406 2.209 0.138 1.00 0.00 N ATOM 96 CA GLN A 9 4.817 1.911 -1.173 1.00 0.00 C ATOM 97 C GLN A 9 4.161 0.524 -1.192 1.00 0.00 C ATOM 98 O GLN A 9 4.717 -0.445 -0.666 1.00 0.00 O ATOM 99 CB GLN A 9 5.896 2.000 -2.263 1.00 0.00 C ATOM 100 CG GLN A 9 5.347 2.199 -3.672 1.00 0.00 C ATOM 101 CD GLN A 9 6.437 2.216 -4.725 1.00 0.00 C ATOM 102 OE1 GLN A 9 6.800 1.177 -5.276 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.966 3.400 -5.010 1.00 0.00 N ATOM 0 H GLN A 9 6.408 2.026 0.194 1.00 0.00 H new ATOM 0 HA GLN A 9 4.040 2.650 -1.370 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.568 2.825 -2.027 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.493 1.088 -2.243 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.640 1.401 -3.899 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.793 3.137 -3.713 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.635 4.236 -4.529 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.704 3.474 -5.710 1.00 0.00 H new ATOM 112 N CYS A 10 2.976 0.458 -1.807 1.00 0.00 N ATOM 113 CA CYS A 10 2.221 -0.789 -1.928 1.00 0.00 C ATOM 114 C CYS A 10 1.852 -1.049 -3.384 1.00 0.00 C ATOM 115 O CYS A 10 1.229 -0.204 -4.032 1.00 0.00 O ATOM 116 CB CYS A 10 0.958 -0.734 -1.063 1.00 0.00 C ATOM 117 SG CYS A 10 -0.004 0.804 -1.247 1.00 0.00 S ATOM 0 H CYS A 10 2.517 1.264 -2.232 1.00 0.00 H new ATOM 0 HA CYS A 10 2.849 -1.608 -1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.320 -1.581 -1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.242 -0.849 -0.017 1.00 0.00 H new ATOM 122 N ASP A 11 2.239 -2.224 -3.891 1.00 0.00 N ATOM 123 CA ASP A 11 1.957 -2.596 -5.281 1.00 0.00 C ATOM 124 C ASP A 11 0.788 -3.578 -5.370 1.00 0.00 C ATOM 125 O ASP A 11 0.485 -4.289 -4.406 1.00 0.00 O ATOM 126 CB ASP A 11 3.214 -3.168 -5.974 1.00 0.00 C ATOM 127 CG ASP A 11 3.892 -4.294 -5.207 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.314 -5.400 -5.140 1.00 0.00 O ATOM 129 OD2 ASP A 11 5.002 -4.069 -4.682 1.00 0.00 O ATOM 0 H ASP A 11 2.747 -2.932 -3.361 1.00 0.00 H new ATOM 0 HA ASP A 11 1.668 -1.688 -5.809 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.936 -3.533 -6.963 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.932 -2.361 -6.123 1.00 0.00 H new ATOM 134 N VAL A 12 0.141 -3.604 -6.542 1.00 0.00 N ATOM 135 CA VAL A 12 -1.012 -4.484 -6.796 1.00 0.00 C ATOM 136 C VAL A 12 -0.581 -5.893 -7.259 1.00 0.00 C ATOM 137 O VAL A 12 -1.403 -6.669 -7.761 1.00 0.00 O ATOM 138 CB VAL A 12 -1.998 -3.860 -7.838 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.790 -2.722 -7.211 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.279 -3.368 -9.099 1.00 0.00 C ATOM 0 H VAL A 12 0.398 -3.020 -7.338 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.531 -4.585 -5.843 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.683 -4.652 -8.140 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.470 -2.301 -7.951 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.364 -3.101 -6.365 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.104 -1.948 -6.867 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.007 -2.944 -9.791 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.549 -2.605 -8.827 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.769 -4.205 -9.577 1.00 0.00 H new ATOM 150 N GLU A 13 0.705 -6.217 -7.065 1.00 0.00 N ATOM 151 CA GLU A 13 1.247 -7.517 -7.468 1.00 0.00 C ATOM 152 C GLU A 13 1.312 -8.493 -6.291 1.00 0.00 C ATOM 153 O GLU A 13 0.624 -9.517 -6.301 1.00 0.00 O ATOM 154 CB GLU A 13 2.633 -7.354 -8.108 1.00 0.00 C ATOM 155 CG GLU A 13 2.601 -6.752 -9.506 1.00 0.00 C ATOM 156 CD GLU A 13 3.984 -6.603 -10.108 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.606 -5.537 -9.912 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.446 -7.552 -10.776 1.00 0.00 O ATOM 0 H GLU A 13 1.387 -5.595 -6.631 1.00 0.00 H new ATOM 0 HA GLU A 13 0.567 -7.937 -8.209 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.247 -6.723 -7.465 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.118 -8.329 -8.154 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.992 -7.382 -10.155 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.119 -5.775 -9.466 1.00 0.00 H new ATOM 165 N PHE A 14 2.141 -8.176 -5.275 1.00 0.00 N ATOM 166 CA PHE A 14 2.300 -9.050 -4.103 1.00 0.00 C ATOM 167 C PHE A 14 2.667 -8.269 -2.829 1.00 0.00 C ATOM 168 O PHE A 14 2.869 -8.874 -1.769 1.00 0.00 O ATOM 169 CB PHE A 14 3.376 -10.114 -4.386 1.00 0.00 C ATOM 170 CG PHE A 14 3.127 -11.422 -3.688 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.341 -12.396 -4.280 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.678 -11.673 -2.443 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.108 -13.600 -3.640 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.451 -12.873 -1.798 1.00 0.00 C ATOM 175 CZ PHE A 14 2.664 -13.837 -2.396 1.00 0.00 C ATOM 0 H PHE A 14 2.705 -7.327 -5.246 1.00 0.00 H new ATOM 0 HA PHE A 14 1.336 -9.527 -3.925 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.428 -10.289 -5.461 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.348 -9.727 -4.079 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.905 -12.214 -5.251 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.293 -10.921 -1.970 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.493 -14.353 -4.111 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.888 -13.057 -0.828 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.483 -14.775 -1.893 1.00 0.00 H new ATOM 185 N ASN A 15 2.734 -6.935 -2.921 1.00 0.00 N ATOM 186 CA ASN A 15 3.088 -6.107 -1.766 1.00 0.00 C ATOM 187 C ASN A 15 1.977 -5.081 -1.424 1.00 0.00 C ATOM 188 O ASN A 15 2.149 -3.874 -1.651 1.00 0.00 O ATOM 189 CB ASN A 15 4.437 -5.410 -2.014 1.00 0.00 C ATOM 190 CG ASN A 15 5.160 -5.050 -0.727 1.00 0.00 C ATOM 191 OD1 ASN A 15 5.945 -5.840 -0.200 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.897 -3.854 -0.214 1.00 0.00 N ATOM 0 H ASN A 15 2.549 -6.411 -3.777 1.00 0.00 H new ATOM 0 HA ASN A 15 3.185 -6.760 -0.899 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.073 -6.062 -2.612 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.271 -4.504 -2.597 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.352 -3.558 0.650 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.240 -3.231 -0.684 1.00 0.00 H new ATOM 199 N PRO A 16 0.803 -5.551 -0.899 1.00 0.00 N ATOM 200 CA PRO A 16 -0.304 -4.674 -0.496 1.00 0.00 C ATOM 201 C PRO A 16 -0.219 -4.295 0.990 1.00 0.00 C ATOM 202 O PRO A 16 0.584 -4.873 1.729 1.00 0.00 O ATOM 203 CB PRO A 16 -1.547 -5.544 -0.761 1.00 0.00 C ATOM 204 CG PRO A 16 -1.055 -6.949 -0.998 1.00 0.00 C ATOM 205 CD PRO A 16 0.423 -6.962 -0.698 1.00 0.00 C ATOM 0 HA PRO A 16 -0.306 -3.727 -1.035 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.229 -5.512 0.088 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.098 -5.177 -1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.584 -7.655 -0.357 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.241 -7.253 -2.028 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.628 -7.296 0.319 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.967 -7.628 -1.368 1.00 0.00 H new ATOM 213 N CYS A 17 -1.050 -3.335 1.429 1.00 0.00 N ATOM 214 CA CYS A 17 -1.058 -2.909 2.834 1.00 0.00 C ATOM 215 C CYS A 17 -1.903 -3.869 3.685 1.00 0.00 C ATOM 216 O CYS A 17 -3.139 -3.866 3.607 1.00 0.00 O ATOM 217 CB CYS A 17 -1.586 -1.471 2.975 1.00 0.00 C ATOM 218 SG CYS A 17 -0.870 -0.275 1.796 1.00 0.00 S ATOM 0 H CYS A 17 -1.719 -2.844 0.835 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.030 -2.932 3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.668 -1.482 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.388 -1.124 3.989 1.00 0.00 H new ATOM 223 N CYS A 18 -1.219 -4.705 4.483 1.00 0.00 N ATOM 224 CA CYS A 18 -1.884 -5.683 5.357 1.00 0.00 C ATOM 225 C CYS A 18 -2.426 -5.038 6.653 1.00 0.00 C ATOM 226 O CYS A 18 -3.530 -5.392 7.076 1.00 0.00 O ATOM 227 CB CYS A 18 -0.942 -6.841 5.701 1.00 0.00 C ATOM 228 SG CYS A 18 -0.274 -7.715 4.246 1.00 0.00 S ATOM 0 H CYS A 18 -0.201 -4.722 4.540 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.736 -6.071 4.799 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.112 -6.456 6.293 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.476 -7.556 6.327 1.00 0.00 H new ATOM 0 HG CYS A 18 0.511 -8.674 4.638 1.00 0.00 H new ATOM 233 N PRO A 19 -1.680 -4.085 7.318 1.00 0.00 N ATOM 234 CA PRO A 19 -2.163 -3.422 8.551 1.00 0.00 C ATOM 235 C PRO A 19 -3.339 -2.456 8.251 1.00 0.00 C ATOM 236 O PRO A 19 -3.767 -2.389 7.095 1.00 0.00 O ATOM 237 CB PRO A 19 -0.918 -2.662 9.064 1.00 0.00 C ATOM 238 CG PRO A 19 0.234 -3.177 8.274 1.00 0.00 C ATOM 239 CD PRO A 19 -0.337 -3.576 6.952 1.00 0.00 C ATOM 0 HA PRO A 19 -2.557 -4.126 9.284 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.034 -1.587 8.928 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.768 -2.834 10.130 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.002 -2.413 8.155 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.703 -4.026 8.771 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.397 -2.732 6.265 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.267 -4.341 6.464 1.00 0.00 H new ATOM 247 N PRO A 20 -3.908 -1.709 9.263 1.00 0.00 N ATOM 248 CA PRO A 20 -5.043 -0.774 9.030 1.00 0.00 C ATOM 249 C PRO A 20 -4.697 0.444 8.138 1.00 0.00 C ATOM 250 O PRO A 20 -4.905 1.600 8.528 1.00 0.00 O ATOM 251 CB PRO A 20 -5.433 -0.320 10.452 1.00 0.00 C ATOM 252 CG PRO A 20 -4.814 -1.310 11.373 1.00 0.00 C ATOM 253 CD PRO A 20 -3.547 -1.740 10.702 1.00 0.00 C ATOM 0 HA PRO A 20 -5.844 -1.269 8.481 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.068 0.687 10.656 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.516 -0.297 10.573 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.611 -0.866 12.348 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.477 -2.159 11.541 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.722 -1.064 10.926 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.239 -2.736 11.020 1.00 0.00 H new ATOM 261 N LEU A 21 -4.184 0.163 6.932 1.00 0.00 N ATOM 262 CA LEU A 21 -3.834 1.201 5.959 1.00 0.00 C ATOM 263 C LEU A 21 -4.359 0.826 4.575 1.00 0.00 C ATOM 264 O LEU A 21 -4.573 -0.353 4.280 1.00 0.00 O ATOM 265 CB LEU A 21 -2.305 1.426 5.888 1.00 0.00 C ATOM 266 CG LEU A 21 -1.585 1.973 7.148 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.343 3.120 7.815 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.309 0.857 8.144 1.00 0.00 C ATOM 0 H LEU A 21 -4.002 -0.786 6.607 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.300 2.129 6.290 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.841 0.475 5.626 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.108 2.115 5.067 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.634 2.383 6.808 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.790 3.461 8.691 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.450 3.944 7.110 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.330 2.774 8.121 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.804 1.267 9.019 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.251 0.401 8.450 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.675 0.103 7.679 1.00 0.00 H new ATOM 280 N THR A 22 -4.557 1.844 3.736 1.00 0.00 N ATOM 281 CA THR A 22 -5.061 1.654 2.375 1.00 0.00 C ATOM 282 C THR A 22 -3.979 1.990 1.342 1.00 0.00 C ATOM 283 O THR A 22 -3.020 2.701 1.650 1.00 0.00 O ATOM 284 CB THR A 22 -6.349 2.494 2.121 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.794 2.336 0.766 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.146 3.978 2.420 1.00 0.00 C ATOM 0 H THR A 22 -4.374 2.818 3.979 1.00 0.00 H new ATOM 0 HA THR A 22 -5.326 0.602 2.265 1.00 0.00 H new ATOM 0 HB THR A 22 -7.108 2.117 2.806 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.604 2.868 0.624 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.073 4.518 2.227 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.864 4.103 3.465 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.356 4.373 1.781 1.00 0.00 H new ATOM 294 N CYS A 23 -4.149 1.478 0.122 1.00 0.00 N ATOM 295 CA CYS A 23 -3.189 1.715 -0.954 1.00 0.00 C ATOM 296 C CYS A 23 -3.663 2.845 -1.874 1.00 0.00 C ATOM 297 O CYS A 23 -4.590 2.667 -2.674 1.00 0.00 O ATOM 298 CB CYS A 23 -2.972 0.424 -1.749 1.00 0.00 C ATOM 299 SG CYS A 23 -1.395 0.360 -2.660 1.00 0.00 S ATOM 0 H CYS A 23 -4.943 0.896 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.241 2.023 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.017 -0.423 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.792 0.305 -2.457 1.00 0.00 H new ATOM 304 N ILE A 24 -3.026 4.014 -1.733 1.00 0.00 N ATOM 305 CA ILE A 24 -3.355 5.190 -2.538 1.00 0.00 C ATOM 306 C ILE A 24 -2.074 5.788 -3.145 1.00 0.00 C ATOM 307 O ILE A 24 -1.118 6.054 -2.411 1.00 0.00 O ATOM 308 CB ILE A 24 -4.101 6.295 -1.723 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.240 5.682 -0.887 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.645 7.383 -2.661 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.815 6.606 0.174 1.00 0.00 C ATOM 0 H ILE A 24 -2.274 4.168 -1.062 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.029 4.851 -3.325 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.387 6.755 -1.040 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.043 5.378 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.871 4.778 -0.402 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.161 8.144 -2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.819 7.842 -3.204 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.342 6.937 -3.371 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.610 6.091 0.713 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.029 6.891 0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.219 7.500 -0.302 1.00 0.00 H new ATOM 323 N PRO A 25 -2.036 6.017 -4.493 1.00 0.00 N ATOM 324 CA PRO A 25 -3.156 5.722 -5.423 1.00 0.00 C ATOM 325 C PRO A 25 -3.410 4.214 -5.628 1.00 0.00 C ATOM 326 O PRO A 25 -4.546 3.754 -5.480 1.00 0.00 O ATOM 327 CB PRO A 25 -2.713 6.390 -6.734 1.00 0.00 C ATOM 328 CG PRO A 25 -1.226 6.458 -6.653 1.00 0.00 C ATOM 329 CD PRO A 25 -0.902 6.657 -5.198 1.00 0.00 C ATOM 0 HA PRO A 25 -4.104 6.094 -5.034 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.034 5.811 -7.600 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.148 7.384 -6.836 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.772 5.543 -7.033 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.839 7.280 -7.255 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.048 6.192 -4.932 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.821 7.715 -4.947 1.00 0.00 H new ATOM 337 N GLY A 26 -2.350 3.460 -5.967 1.00 0.00 N ATOM 338 CA GLY A 26 -2.475 2.020 -6.175 1.00 0.00 C ATOM 339 C GLY A 26 -2.931 1.655 -7.579 1.00 0.00 C ATOM 340 O GLY A 26 -3.660 0.675 -7.758 1.00 0.00 O ATOM 0 H GLY A 26 -1.408 3.827 -6.100 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.513 1.546 -5.978 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.184 1.615 -5.453 1.00 0.00 H new ATOM 344 N ASP A 27 -2.498 2.446 -8.572 1.00 0.00 N ATOM 345 CA ASP A 27 -2.870 2.209 -9.972 1.00 0.00 C ATOM 346 C ASP A 27 -1.679 2.461 -10.924 1.00 0.00 C ATOM 347 O ASP A 27 -1.574 3.547 -11.510 1.00 0.00 O ATOM 348 CB ASP A 27 -4.069 3.089 -10.369 1.00 0.00 C ATOM 349 CG ASP A 27 -5.356 2.669 -9.682 1.00 0.00 C ATOM 350 OD1 ASP A 27 -6.082 1.825 -10.246 1.00 0.00 O ATOM 351 OD2 ASP A 27 -5.635 3.186 -8.579 1.00 0.00 O ATOM 0 H ASP A 27 -1.891 3.253 -8.430 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.157 1.162 -10.065 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.851 4.127 -10.120 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.207 3.043 -11.449 1.00 0.00 H new ATOM 356 N PRO A 28 -0.735 1.477 -11.086 1.00 0.00 N ATOM 357 CA PRO A 28 -0.749 0.162 -10.407 1.00 0.00 C ATOM 358 C PRO A 28 -0.166 0.219 -8.989 1.00 0.00 C ATOM 359 O PRO A 28 -0.617 -0.506 -8.097 1.00 0.00 O ATOM 360 CB PRO A 28 0.141 -0.721 -11.303 1.00 0.00 C ATOM 361 CG PRO A 28 0.624 0.150 -12.424 1.00 0.00 C ATOM 362 CD PRO A 28 0.425 1.574 -11.985 1.00 0.00 C ATOM 0 HA PRO A 28 -1.767 -0.209 -10.285 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.981 -1.124 -10.737 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.421 -1.572 -11.689 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.675 -0.045 -12.640 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.068 -0.054 -13.339 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.303 1.966 -11.472 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.228 2.234 -12.830 1.00 0.00 H new ATOM 370 N TYR A 29 0.840 1.087 -8.802 1.00 0.00 N ATOM 371 CA TYR A 29 1.512 1.256 -7.508 1.00 0.00 C ATOM 372 C TYR A 29 0.800 2.298 -6.650 1.00 0.00 C ATOM 373 O TYR A 29 0.127 3.195 -7.172 1.00 0.00 O ATOM 374 CB TYR A 29 2.974 1.670 -7.713 1.00 0.00 C ATOM 375 CG TYR A 29 3.815 0.642 -8.446 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.818 0.579 -9.835 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.602 -0.265 -7.747 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.580 -0.358 -10.505 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.367 -1.204 -8.411 1.00 0.00 C ATOM 380 CZ TYR A 29 5.354 -1.247 -9.789 1.00 0.00 C ATOM 381 OH TYR A 29 6.115 -2.181 -10.452 1.00 0.00 O ATOM 0 H TYR A 29 1.208 1.688 -9.540 1.00 0.00 H new ATOM 0 HA TYR A 29 1.479 0.298 -6.990 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.000 2.607 -8.269 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.425 1.864 -6.740 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.214 1.274 -10.399 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.616 -0.235 -6.667 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.570 -0.394 -11.584 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.973 -1.902 -7.853 1.00 0.00 H new ATOM 0 HH TYR A 29 6.601 -2.729 -9.801 1.00 0.00 H new ATOM 391 N GLY A 30 0.952 2.163 -5.333 1.00 0.00 N ATOM 392 CA GLY A 30 0.329 3.087 -4.406 1.00 0.00 C ATOM 393 C GLY A 30 1.107 3.237 -3.113 1.00 0.00 C ATOM 394 O GLY A 30 2.261 2.810 -3.025 1.00 0.00 O ATOM 0 H GLY A 30 1.500 1.424 -4.892 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.233 4.063 -4.882 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.680 2.742 -4.180 1.00 0.00 H new ATOM 398 N ILE A 31 0.467 3.853 -2.115 1.00 0.00 N ATOM 399 CA ILE A 31 1.081 4.073 -0.799 1.00 0.00 C ATOM 400 C ILE A 31 0.091 3.663 0.302 1.00 0.00 C ATOM 401 O ILE A 31 -1.122 3.696 0.094 1.00 0.00 O ATOM 402 CB ILE A 31 1.506 5.570 -0.588 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.186 6.188 -1.849 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.407 5.737 0.644 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.489 5.530 -2.306 1.00 0.00 C ATOM 0 H ILE A 31 -0.485 4.212 -2.193 1.00 0.00 H new ATOM 0 HA ILE A 31 1.982 3.462 -0.748 1.00 0.00 H new ATOM 0 HB ILE A 31 0.582 6.121 -0.416 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.475 6.150 -2.675 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.386 7.241 -1.649 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.680 6.786 0.756 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.872 5.404 1.534 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.310 5.139 0.518 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.867 6.045 -3.189 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.227 5.591 -1.507 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.303 4.484 -2.548 1.00 0.00 H new ATOM 417 N CYS A 32 0.624 3.287 1.469 1.00 0.00 N ATOM 418 CA CYS A 32 -0.204 2.878 2.608 1.00 0.00 C ATOM 419 C CYS A 32 -0.617 4.100 3.442 1.00 0.00 C ATOM 420 O CYS A 32 0.163 4.600 4.264 1.00 0.00 O ATOM 421 CB CYS A 32 0.548 1.857 3.472 1.00 0.00 C ATOM 422 SG CYS A 32 0.898 0.266 2.642 1.00 0.00 S ATOM 0 H CYS A 32 1.627 3.257 1.650 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.110 2.406 2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.491 2.298 3.794 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.036 1.662 4.371 1.00 0.00 H new ATOM 427 N TYR A 33 -1.843 4.586 3.201 1.00 0.00 N ATOM 428 CA TYR A 33 -2.369 5.751 3.913 1.00 0.00 C ATOM 429 C TYR A 33 -3.406 5.341 4.956 1.00 0.00 C ATOM 430 O TYR A 33 -4.042 4.292 4.830 1.00 0.00 O ATOM 431 CB TYR A 33 -2.986 6.735 2.915 1.00 0.00 C ATOM 432 CG TYR A 33 -1.994 7.706 2.303 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.568 8.829 3.006 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.489 7.507 1.021 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.672 9.722 2.450 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.592 8.396 0.462 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.188 9.502 1.178 1.00 0.00 C ATOM 438 OH TYR A 33 0.706 10.388 0.623 1.00 0.00 O ATOM 0 H TYR A 33 -2.486 4.187 2.517 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.542 6.234 4.434 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.465 6.171 2.115 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.769 7.302 3.418 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.944 9.006 4.003 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.804 6.643 0.454 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.352 10.589 3.010 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.208 8.225 -0.533 1.00 0.00 H new ATOM 0 HH TYR A 33 0.949 10.087 -0.277 1.00 0.00 H new ATOM 448 N ILE A 34 -3.570 6.185 5.982 1.00 0.00 N ATOM 449 CA ILE A 34 -4.529 5.928 7.060 1.00 0.00 C ATOM 450 C ILE A 34 -5.895 6.571 6.742 1.00 0.00 C ATOM 451 O ILE A 34 -5.962 7.736 6.337 1.00 0.00 O ATOM 452 CB ILE A 34 -3.967 6.407 8.446 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.831 5.867 9.606 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.837 7.937 8.520 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.063 5.621 10.893 1.00 0.00 C ATOM 0 H ILE A 34 -3.048 7.055 6.087 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.681 4.851 7.131 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.962 5.996 8.546 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.635 6.576 9.806 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.299 4.934 9.292 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.445 8.222 9.496 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.158 8.283 7.741 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.817 8.393 8.375 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.743 5.243 11.656 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.276 4.888 10.713 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.617 6.555 11.235 1.00 0.00 H new ATOM 467 N ILE A 35 -6.962 5.789 6.925 1.00 0.00 N ATOM 468 CA ILE A 35 -8.328 6.254 6.663 1.00 0.00 C ATOM 469 C ILE A 35 -9.248 5.982 7.856 1.00 0.00 C ATOM 470 O ILE A 35 -9.819 6.954 8.393 1.00 0.00 O ATOM 471 CB ILE A 35 -8.935 5.632 5.366 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.680 4.115 5.262 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.382 6.338 4.137 1.00 0.00 C ATOM 474 CD1 ILE A 35 -9.863 3.269 5.685 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.378 4.804 8.248 1.00 0.00 O ATOM 0 H ILE A 35 -6.906 4.826 7.255 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.258 7.331 6.510 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.014 5.775 5.418 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.418 3.869 4.233 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.820 3.857 5.880 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.813 5.896 3.239 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.639 7.396 4.179 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.298 6.228 4.112 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.610 2.214 5.585 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.112 3.486 6.724 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.719 3.498 5.051 1.00 0.00 H new