USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 22 TYR OH : rot 150:sc= -1.5 USER MOD Single : A 23 TYR OH : rot -76:sc= 1.24 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.00023 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD ----------------------------------------------------------------- ATOM 82 N LEU A 7 2.358 8.160 -5.072 1.00 0.00 N ATOM 83 CA LEU A 7 2.043 7.658 -3.738 1.00 0.00 C ATOM 84 C LEU A 7 3.311 7.489 -2.905 1.00 0.00 C ATOM 85 O LEU A 7 4.220 6.755 -3.295 1.00 0.00 O ATOM 86 CB LEU A 7 1.308 6.313 -3.818 1.00 0.00 C ATOM 87 CG LEU A 7 1.460 5.554 -5.143 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.636 4.060 -4.897 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.259 5.807 -6.041 1.00 0.00 C ATOM 0 HA LEU A 7 1.395 8.392 -3.258 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.667 5.674 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.247 6.488 -3.639 1.00 0.00 H new ATOM 0 HG LEU A 7 2.354 5.923 -5.645 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.742 3.544 -5.851 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.528 3.893 -4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.764 3.673 -4.370 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.383 5.261 -6.976 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.648 5.468 -5.540 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.180 6.874 -6.251 1.00 0.00 H new ATOM 101 N PRO A 8 3.390 8.149 -1.735 1.00 0.00 N ATOM 102 CA PRO A 8 4.556 8.035 -0.857 1.00 0.00 C ATOM 103 C PRO A 8 4.838 6.579 -0.508 1.00 0.00 C ATOM 104 O PRO A 8 4.055 5.693 -0.852 1.00 0.00 O ATOM 105 CB PRO A 8 4.149 8.820 0.394 1.00 0.00 C ATOM 106 CG PRO A 8 3.082 9.752 -0.068 1.00 0.00 C ATOM 107 CD PRO A 8 2.355 9.035 -1.170 1.00 0.00 C ATOM 0 HA PRO A 8 5.467 8.414 -1.320 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.781 8.155 1.175 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.996 9.365 0.811 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.404 10.004 0.747 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.510 10.688 -0.427 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.504 8.469 -0.790 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.968 9.729 -1.916 1.00 0.00 H new ATOM 115 N PRO A 9 5.960 6.301 0.172 1.00 0.00 N ATOM 116 CA PRO A 9 6.327 4.934 0.551 1.00 0.00 C ATOM 117 C PRO A 9 5.383 4.355 1.603 1.00 0.00 C ATOM 118 O PRO A 9 5.793 4.031 2.718 1.00 0.00 O ATOM 119 CB PRO A 9 7.750 5.074 1.116 1.00 0.00 C ATOM 120 CG PRO A 9 8.203 6.445 0.730 1.00 0.00 C ATOM 121 CD PRO A 9 6.959 7.278 0.617 1.00 0.00 C ATOM 0 HA PRO A 9 6.266 4.250 -0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.756 4.950 2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.412 4.312 0.704 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.881 6.856 1.478 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.746 6.425 -0.215 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.686 7.731 1.570 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.079 8.091 -0.100 1.00 0.00 H new ATOM 129 N GLY A 10 4.116 4.222 1.230 1.00 0.00 N ATOM 130 CA GLY A 10 3.114 3.677 2.128 1.00 0.00 C ATOM 131 C GLY A 10 1.919 3.153 1.362 1.00 0.00 C ATOM 132 O GLY A 10 1.645 1.954 1.365 1.00 0.00 O ATOM 0 H GLY A 10 3.761 4.485 0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.551 2.873 2.720 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.791 4.448 2.828 1.00 0.00 H new ATOM 136 N TRP A 11 1.224 4.057 0.681 1.00 0.00 N ATOM 137 CA TRP A 11 0.069 3.686 -0.124 1.00 0.00 C ATOM 138 C TRP A 11 0.537 3.058 -1.428 1.00 0.00 C ATOM 139 O TRP A 11 1.067 3.745 -2.296 1.00 0.00 O ATOM 140 CB TRP A 11 -0.781 4.922 -0.425 1.00 0.00 C ATOM 141 CG TRP A 11 -2.106 4.600 -1.038 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.292 4.424 -0.387 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.380 4.418 -2.429 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.289 4.145 -1.290 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.753 4.135 -2.551 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.595 4.468 -3.583 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.355 3.903 -3.786 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.194 4.237 -4.805 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.560 3.959 -4.899 1.00 0.00 C ATOM 0 H TRP A 11 1.442 5.053 0.671 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.534 2.967 0.430 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.942 5.476 0.500 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.228 5.578 -1.097 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.427 4.494 0.682 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.268 3.973 -1.060 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.539 4.683 -3.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.410 3.687 -3.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.596 4.272 -5.704 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.998 3.785 -5.871 1.00 0.00 H new ATOM 160 N GLU A 12 0.366 1.750 -1.557 1.00 0.00 N ATOM 161 CA GLU A 12 0.803 1.049 -2.759 1.00 0.00 C ATOM 162 C GLU A 12 -0.299 0.165 -3.338 1.00 0.00 C ATOM 163 O GLU A 12 -0.508 -0.957 -2.886 1.00 0.00 O ATOM 164 CB GLU A 12 2.038 0.207 -2.437 1.00 0.00 C ATOM 165 CG GLU A 12 2.685 -0.406 -3.660 1.00 0.00 C ATOM 166 CD GLU A 12 4.200 -0.336 -3.619 1.00 0.00 C ATOM 167 OE1 GLU A 12 4.750 0.753 -3.882 1.00 0.00 O ATOM 168 OE2 GLU A 12 4.834 -1.371 -3.326 1.00 0.00 O ATOM 0 H GLU A 12 -0.068 1.155 -0.851 1.00 0.00 H new ATOM 0 HA GLU A 12 1.049 1.796 -3.514 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.769 0.831 -1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.756 -0.589 -1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.376 -1.448 -3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.326 0.108 -4.552 1.00 0.00 H new ATOM 175 N ARG A 13 -0.992 0.675 -4.354 1.00 0.00 N ATOM 176 CA ARG A 13 -2.061 -0.078 -5.005 1.00 0.00 C ATOM 177 C ARG A 13 -1.740 -0.299 -6.478 1.00 0.00 C ATOM 178 O ARG A 13 -1.691 0.650 -7.260 1.00 0.00 O ATOM 179 CB ARG A 13 -3.398 0.653 -4.877 1.00 0.00 C ATOM 180 CG ARG A 13 -4.571 -0.111 -5.477 1.00 0.00 C ATOM 181 CD ARG A 13 -4.986 0.464 -6.822 1.00 0.00 C ATOM 182 NE ARG A 13 -5.407 1.859 -6.718 1.00 0.00 N ATOM 183 CZ ARG A 13 -6.535 2.252 -6.128 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.361 1.359 -5.599 1.00 0.00 N ATOM 185 NH2 ARG A 13 -6.840 3.541 -6.074 1.00 0.00 N ATOM 0 H ARG A 13 -0.833 1.604 -4.743 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.139 -1.044 -4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.600 0.842 -3.823 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.320 1.624 -5.366 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.299 -1.160 -5.598 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.417 -0.078 -4.790 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.153 0.389 -7.520 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.802 -0.130 -7.234 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.802 2.574 -7.121 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.134 0.366 -5.643 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.223 1.666 -5.149 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.211 4.231 -6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.704 3.842 -5.622 1.00 0.00 H new ATOM 199 N ARG A 14 -1.517 -1.555 -6.851 1.00 0.00 N ATOM 200 CA ARG A 14 -1.196 -1.888 -8.233 1.00 0.00 C ATOM 201 C ARG A 14 -1.734 -3.265 -8.603 1.00 0.00 C ATOM 202 O ARG A 14 -2.364 -3.937 -7.785 1.00 0.00 O ATOM 203 CB ARG A 14 0.319 -1.845 -8.460 1.00 0.00 C ATOM 204 CG ARG A 14 1.077 -0.992 -7.448 1.00 0.00 C ATOM 205 CD ARG A 14 1.200 -1.674 -6.092 1.00 0.00 C ATOM 206 NE ARG A 14 1.073 -3.132 -6.170 1.00 0.00 N ATOM 207 CZ ARG A 14 1.974 -3.990 -5.688 1.00 0.00 C ATOM 208 NH1 ARG A 14 3.091 -3.552 -5.120 1.00 0.00 N ATOM 209 NH2 ARG A 14 1.758 -5.294 -5.780 1.00 0.00 N ATOM 0 H ARG A 14 -1.552 -2.355 -6.219 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.673 -1.145 -8.873 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.709 -2.862 -8.426 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.515 -1.461 -9.461 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.073 -0.774 -7.834 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.566 -0.037 -7.327 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.164 -1.422 -5.651 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.432 -1.283 -5.424 1.00 0.00 H new ATOM 0 HE ARG A 14 0.243 -3.515 -6.622 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.268 -2.550 -5.048 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.772 -4.217 -4.755 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.905 -5.640 -6.219 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.445 -5.952 -5.412 1.00 0.00 H new ATOM 223 N VAL A 15 -1.481 -3.678 -9.840 1.00 0.00 N ATOM 224 CA VAL A 15 -1.940 -4.974 -10.325 1.00 0.00 C ATOM 225 C VAL A 15 -1.065 -6.105 -9.794 1.00 0.00 C ATOM 226 O VAL A 15 0.119 -5.911 -9.521 1.00 0.00 O ATOM 227 CB VAL A 15 -1.943 -5.032 -11.865 1.00 0.00 C ATOM 228 CG1 VAL A 15 -2.641 -6.294 -12.348 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.602 -3.790 -12.451 1.00 0.00 C ATOM 0 H VAL A 15 -0.959 -3.133 -10.526 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.959 -5.100 -9.959 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.909 -5.059 -12.210 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.634 -6.319 -13.438 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.119 -7.169 -11.962 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.671 -6.299 -11.991 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.593 -3.852 -13.539 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.632 -3.724 -12.100 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.053 -2.903 -12.134 1.00 0.00 H new ATOM 239 N ASP A 16 -1.657 -7.286 -9.656 1.00 0.00 N ATOM 240 CA ASP A 16 -0.935 -8.452 -9.163 1.00 0.00 C ATOM 241 C ASP A 16 -0.842 -9.527 -10.239 1.00 0.00 C ATOM 242 O ASP A 16 -1.592 -9.509 -11.215 1.00 0.00 O ATOM 243 CB ASP A 16 -1.626 -9.016 -7.921 1.00 0.00 C ATOM 244 CG ASP A 16 -0.847 -10.154 -7.291 1.00 0.00 C ATOM 245 OD1 ASP A 16 0.398 -10.154 -7.402 1.00 0.00 O ATOM 246 OD2 ASP A 16 -1.479 -11.045 -6.686 1.00 0.00 O ATOM 0 H ASP A 16 -2.637 -7.461 -9.879 1.00 0.00 H new ATOM 0 HA ASP A 16 0.075 -8.139 -8.898 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.756 -8.220 -7.188 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.622 -9.367 -8.191 1.00 0.00 H new ATOM 289 N ARG A 20 -5.379 -8.959 -10.629 1.00 0.00 N ATOM 290 CA ARG A 20 -6.226 -8.013 -9.910 1.00 0.00 C ATOM 291 C ARG A 20 -5.388 -6.900 -9.288 1.00 0.00 C ATOM 292 O ARG A 20 -4.196 -7.075 -9.034 1.00 0.00 O ATOM 293 CB ARG A 20 -7.027 -8.738 -8.826 1.00 0.00 C ATOM 294 CG ARG A 20 -8.075 -7.865 -8.154 1.00 0.00 C ATOM 295 CD ARG A 20 -9.216 -7.529 -9.103 1.00 0.00 C ATOM 296 NE ARG A 20 -10.161 -8.635 -9.243 1.00 0.00 N ATOM 297 CZ ARG A 20 -10.064 -9.588 -10.171 1.00 0.00 C ATOM 298 NH1 ARG A 20 -9.057 -9.587 -11.036 1.00 0.00 N ATOM 299 NH2 ARG A 20 -10.976 -10.549 -10.230 1.00 0.00 N ATOM 0 HA ARG A 20 -6.919 -7.565 -10.622 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.518 -9.605 -9.268 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.339 -9.113 -8.068 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.469 -8.379 -7.277 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.611 -6.944 -7.802 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.743 -6.647 -8.738 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.809 -7.275 -10.082 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.943 -8.681 -8.590 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.350 -8.853 -10.994 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.991 -10.320 -11.742 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.750 -10.559 -9.566 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.903 -11.278 -10.939 1.00 0.00 H new ATOM 313 N ILE A 21 -6.017 -5.755 -9.046 1.00 0.00 N ATOM 314 CA ILE A 21 -5.328 -4.614 -8.458 1.00 0.00 C ATOM 315 C ILE A 21 -5.812 -4.353 -7.038 1.00 0.00 C ATOM 316 O ILE A 21 -6.966 -3.982 -6.824 1.00 0.00 O ATOM 317 CB ILE A 21 -5.532 -3.337 -9.296 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.340 -3.634 -10.785 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.575 -2.245 -8.838 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.641 -3.769 -11.545 1.00 0.00 C ATOM 0 H ILE A 21 -7.004 -5.593 -9.248 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.267 -4.863 -8.441 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.553 -2.985 -9.148 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.747 -2.836 -11.233 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.768 -4.555 -10.893 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.731 -1.349 -9.439 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.761 -2.015 -7.789 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.547 -2.588 -8.958 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.430 -3.979 -12.594 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.226 -4.585 -11.122 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.206 -2.840 -11.468 1.00 0.00 H new ATOM 332 N TYR A 22 -4.922 -4.535 -6.067 1.00 0.00 N ATOM 333 CA TYR A 22 -5.265 -4.306 -4.670 1.00 0.00 C ATOM 334 C TYR A 22 -4.418 -3.179 -4.090 1.00 0.00 C ATOM 335 O TYR A 22 -3.355 -2.852 -4.616 1.00 0.00 O ATOM 336 CB TYR A 22 -5.096 -5.589 -3.846 1.00 0.00 C ATOM 337 CG TYR A 22 -3.855 -6.399 -4.174 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.649 -5.790 -4.515 1.00 0.00 C ATOM 339 CD2 TYR A 22 -3.892 -7.789 -4.128 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.526 -6.542 -4.800 1.00 0.00 C ATOM 341 CE2 TYR A 22 -2.772 -8.545 -4.412 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.593 -7.918 -4.747 1.00 0.00 C ATOM 343 OH TYR A 22 -0.474 -8.669 -5.030 1.00 0.00 O ATOM 0 H TYR A 22 -3.961 -4.839 -6.222 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.313 -4.010 -4.622 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.071 -5.324 -2.789 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.973 -6.218 -3.996 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.591 -4.712 -4.557 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.814 -8.286 -3.865 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.599 -6.054 -5.063 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.821 -9.623 -4.372 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.505 -9.506 -4.521 1.00 0.00 H new ATOM 353 N TYR A 23 -4.901 -2.576 -3.011 1.00 0.00 N ATOM 354 CA TYR A 23 -4.191 -1.479 -2.371 1.00 0.00 C ATOM 355 C TYR A 23 -3.372 -1.990 -1.190 1.00 0.00 C ATOM 356 O TYR A 23 -3.849 -2.033 -0.055 1.00 0.00 O ATOM 357 CB TYR A 23 -5.193 -0.392 -1.943 1.00 0.00 C ATOM 358 CG TYR A 23 -4.764 0.461 -0.765 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.430 0.791 -0.560 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.703 0.937 0.139 1.00 0.00 C ATOM 361 CE1 TYR A 23 -3.045 1.570 0.515 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.328 1.715 1.217 1.00 0.00 C ATOM 363 CZ TYR A 23 -3.998 2.028 1.401 1.00 0.00 C ATOM 364 OH TYR A 23 -3.618 2.803 2.473 1.00 0.00 O ATOM 0 H TYR A 23 -5.781 -2.829 -2.562 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.493 -1.035 -3.081 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.379 0.262 -2.795 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.140 -0.872 -1.697 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.682 0.433 -1.252 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.746 0.695 -0.003 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -2.004 1.819 0.660 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.072 2.076 1.912 1.00 0.00 H new ATOM 0 HH TYR A 23 -3.205 2.235 3.157 1.00 0.00 H new ATOM 374 N VAL A 24 -2.133 -2.372 -1.475 1.00 0.00 N ATOM 375 CA VAL A 24 -1.229 -2.877 -0.453 1.00 0.00 C ATOM 376 C VAL A 24 -0.450 -1.741 0.196 1.00 0.00 C ATOM 377 O VAL A 24 0.020 -0.827 -0.481 1.00 0.00 O ATOM 378 CB VAL A 24 -0.250 -3.918 -1.033 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.546 -3.329 -2.185 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.679 -4.449 0.047 1.00 0.00 C ATOM 0 H VAL A 24 -1.731 -2.341 -2.412 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.840 -3.364 0.307 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.836 -4.753 -1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.229 -4.082 -2.577 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.136 -3.012 -2.974 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.117 -2.470 -1.831 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.360 -5.181 -0.387 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.254 -3.625 0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.090 -4.922 0.833 1.00 0.00 H new ATOM 390 N ASP A 25 -0.327 -1.798 1.515 1.00 0.00 N ATOM 391 CA ASP A 25 0.387 -0.772 2.262 1.00 0.00 C ATOM 392 C ASP A 25 1.853 -1.148 2.443 1.00 0.00 C ATOM 393 O ASP A 25 2.192 -2.324 2.578 1.00 0.00 O ATOM 394 CB ASP A 25 -0.274 -0.562 3.627 1.00 0.00 C ATOM 395 CG ASP A 25 -0.744 0.866 3.830 1.00 0.00 C ATOM 396 OD1 ASP A 25 0.113 1.746 4.056 1.00 0.00 O ATOM 397 OD2 ASP A 25 -1.969 1.102 3.764 1.00 0.00 O ATOM 0 H ASP A 25 -0.714 -2.546 2.091 1.00 0.00 H new ATOM 0 HA ASP A 25 0.342 0.157 1.694 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.123 -1.238 3.724 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.433 -0.824 4.414 1.00 0.00 H new ATOM 402 N HIS A 26 2.721 -0.142 2.444 1.00 0.00 N ATOM 403 CA HIS A 26 4.149 -0.369 2.614 1.00 0.00 C ATOM 404 C HIS A 26 4.487 -0.544 4.089 1.00 0.00 C ATOM 405 O HIS A 26 5.190 -1.482 4.467 1.00 0.00 O ATOM 406 CB HIS A 26 4.946 0.793 2.019 1.00 0.00 C ATOM 407 CG HIS A 26 6.237 0.371 1.386 1.00 0.00 C ATOM 408 ND1 HIS A 26 7.446 0.408 2.047 1.00 0.00 N ATOM 409 CD2 HIS A 26 6.501 -0.099 0.143 1.00 0.00 C ATOM 410 CE1 HIS A 26 8.400 -0.022 1.238 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.853 -0.336 0.078 1.00 0.00 N ATOM 0 H HIS A 26 2.460 0.837 2.329 1.00 0.00 H new ATOM 0 HA HIS A 26 4.421 -1.283 2.086 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.333 1.299 1.273 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.156 1.519 2.805 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.783 -0.258 -0.648 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.448 -0.103 1.484 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.353 -0.696 -0.735 1.00 0.00 H new ATOM 420 N PHE A 27 3.965 0.352 4.921 1.00 0.00 N ATOM 421 CA PHE A 27 4.197 0.279 6.358 1.00 0.00 C ATOM 422 C PHE A 27 3.723 -1.067 6.900 1.00 0.00 C ATOM 423 O PHE A 27 4.193 -1.535 7.937 1.00 0.00 O ATOM 424 CB PHE A 27 3.471 1.419 7.074 1.00 0.00 C ATOM 425 CG PHE A 27 4.259 2.022 8.203 1.00 0.00 C ATOM 426 CD1 PHE A 27 5.427 2.723 7.953 1.00 0.00 C ATOM 427 CD2 PHE A 27 3.830 1.888 9.513 1.00 0.00 C ATOM 428 CE1 PHE A 27 6.153 3.278 8.987 1.00 0.00 C ATOM 429 CE2 PHE A 27 4.551 2.442 10.553 1.00 0.00 C ATOM 430 CZ PHE A 27 5.715 3.138 10.290 1.00 0.00 C ATOM 0 H PHE A 27 3.381 1.134 4.626 1.00 0.00 H new ATOM 0 HA PHE A 27 5.267 0.377 6.542 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.235 2.199 6.350 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.523 1.047 7.462 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.774 2.837 6.937 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.921 1.344 9.724 1.00 0.00 H new ATOM 0 HE1 PHE A 27 7.063 3.821 8.778 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.205 2.331 11.570 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.281 3.572 11.101 1.00 0.00 H new ATOM 440 N THR A 28 2.789 -1.683 6.180 1.00 0.00 N ATOM 441 CA THR A 28 2.245 -2.978 6.564 1.00 0.00 C ATOM 442 C THR A 28 2.100 -3.877 5.342 1.00 0.00 C ATOM 443 O THR A 28 1.283 -3.616 4.458 1.00 0.00 O ATOM 444 CB THR A 28 0.890 -2.803 7.253 1.00 0.00 C ATOM 445 OG1 THR A 28 0.271 -1.598 6.841 1.00 0.00 O ATOM 446 CG2 THR A 28 0.985 -2.776 8.762 1.00 0.00 C ATOM 0 H THR A 28 2.392 -1.301 5.322 1.00 0.00 H new ATOM 0 HA THR A 28 2.936 -3.449 7.264 1.00 0.00 H new ATOM 0 HB THR A 28 0.301 -3.672 6.958 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.595 -1.505 7.291 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.011 -2.649 9.187 1.00 0.00 H new ATOM 0 HG22 THR A 28 1.414 -3.713 9.116 1.00 0.00 H new ATOM 0 HG23 THR A 28 1.620 -1.946 9.072 1.00 0.00 H new ATOM 454 N ARG A 29 2.906 -4.932 5.295 1.00 0.00 N ATOM 455 CA ARG A 29 2.890 -5.882 4.182 1.00 0.00 C ATOM 456 C ARG A 29 1.476 -6.340 3.815 1.00 0.00 C ATOM 457 O ARG A 29 1.272 -6.930 2.753 1.00 0.00 O ATOM 458 CB ARG A 29 3.754 -7.096 4.520 1.00 0.00 C ATOM 459 CG ARG A 29 5.110 -6.731 5.102 1.00 0.00 C ATOM 460 CD ARG A 29 6.097 -7.878 4.979 1.00 0.00 C ATOM 461 NE ARG A 29 6.661 -7.972 3.635 1.00 0.00 N ATOM 462 CZ ARG A 29 7.333 -9.030 3.186 1.00 0.00 C ATOM 463 NH1 ARG A 29 7.527 -10.083 3.967 1.00 0.00 N ATOM 464 NH2 ARG A 29 7.813 -9.033 1.949 1.00 0.00 N ATOM 0 H ARG A 29 3.586 -5.155 6.022 1.00 0.00 H new ATOM 0 HA ARG A 29 3.296 -5.362 3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.220 -7.726 5.231 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.902 -7.689 3.618 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.504 -5.855 4.587 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.995 -6.460 6.151 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.902 -7.743 5.701 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.598 -8.814 5.229 1.00 0.00 H new ATOM 0 HE ARG A 29 6.533 -7.181 3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.160 -10.086 4.919 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.043 -10.890 3.616 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.667 -8.225 1.343 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.328 -9.843 1.604 1.00 0.00 H new ATOM 478 N THR A 30 0.498 -6.072 4.678 1.00 0.00 N ATOM 479 CA THR A 30 -0.877 -6.467 4.403 1.00 0.00 C ATOM 480 C THR A 30 -1.438 -5.649 3.249 1.00 0.00 C ATOM 481 O THR A 30 -0.853 -4.643 2.849 1.00 0.00 O ATOM 482 CB THR A 30 -1.751 -6.263 5.639 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.095 -6.733 6.803 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.088 -6.968 5.547 1.00 0.00 C ATOM 0 H THR A 30 0.632 -5.587 5.565 1.00 0.00 H new ATOM 0 HA THR A 30 -0.880 -7.523 4.134 1.00 0.00 H new ATOM 0 HB THR A 30 -1.927 -5.189 5.695 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.671 -6.591 7.583 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.660 -6.783 6.456 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.641 -6.589 4.687 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.927 -8.040 5.431 1.00 0.00 H new ATOM 492 N THR A 31 -2.569 -6.085 2.709 1.00 0.00 N ATOM 493 CA THR A 31 -3.188 -5.384 1.596 1.00 0.00 C ATOM 494 C THR A 31 -4.640 -5.057 1.870 1.00 0.00 C ATOM 495 O THR A 31 -5.270 -5.632 2.759 1.00 0.00 O ATOM 496 CB THR A 31 -3.119 -6.218 0.323 1.00 0.00 C ATOM 497 OG1 THR A 31 -1.826 -6.765 0.140 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.478 -5.434 -0.920 1.00 0.00 C ATOM 0 H THR A 31 -3.072 -6.915 3.022 1.00 0.00 H new ATOM 0 HA THR A 31 -2.631 -4.456 1.469 1.00 0.00 H new ATOM 0 HB THR A 31 -3.855 -7.011 0.458 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.809 -7.297 -0.683 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.410 -6.084 -1.792 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.496 -5.054 -0.829 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.788 -4.598 -1.035 1.00 0.00 H new ATOM 506 N THR A 32 -5.170 -4.150 1.068 1.00 0.00 N ATOM 507 CA THR A 32 -6.554 -3.755 1.177 1.00 0.00 C ATOM 508 C THR A 32 -7.169 -3.631 -0.214 1.00 0.00 C ATOM 509 O THR A 32 -6.643 -2.937 -1.085 1.00 0.00 O ATOM 510 CB THR A 32 -6.688 -2.447 1.954 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.383 -2.652 3.170 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.413 -1.364 1.187 1.00 0.00 C ATOM 0 H THR A 32 -4.653 -3.672 0.330 1.00 0.00 H new ATOM 0 HA THR A 32 -7.095 -4.523 1.730 1.00 0.00 H new ATOM 0 HB THR A 32 -5.665 -2.117 2.136 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.456 -1.802 3.652 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.472 -0.463 1.798 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.870 -1.144 0.268 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.419 -1.703 0.942 1.00 0.00 H new ATOM 520 N TRP A 33 -8.267 -4.330 -0.408 1.00 0.00 N ATOM 521 CA TRP A 33 -8.967 -4.351 -1.675 1.00 0.00 C ATOM 522 C TRP A 33 -10.228 -5.201 -1.556 1.00 0.00 C ATOM 523 O TRP A 33 -11.228 -4.963 -2.233 1.00 0.00 O ATOM 524 CB TRP A 33 -8.043 -4.931 -2.741 1.00 0.00 C ATOM 525 CG TRP A 33 -7.998 -6.427 -2.730 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.422 -7.274 -3.713 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.508 -7.253 -1.671 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.226 -8.579 -3.326 1.00 0.00 N ATOM 529 CE2 TRP A 33 -7.665 -8.589 -2.075 1.00 0.00 C ATOM 530 CE3 TRP A 33 -6.948 -6.988 -0.417 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.287 -9.658 -1.267 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -6.574 -8.047 0.380 1.00 0.00 C ATOM 533 CH2 TRP A 33 -6.744 -9.365 -0.046 1.00 0.00 C ATOM 0 H TRP A 33 -8.702 -4.904 0.314 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.255 -3.338 -1.954 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.373 -4.591 -3.723 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.036 -4.542 -2.591 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -8.849 -6.965 -4.656 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.460 -9.404 -3.879 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -6.811 -5.971 -0.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.417 -10.680 -1.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.142 -7.854 1.351 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.440 -10.173 0.603 1.00 0.00 H new ATOM 544 N GLN A 34 -10.155 -6.204 -0.682 1.00 0.00 N ATOM 545 CA GLN A 34 -11.267 -7.116 -0.449 1.00 0.00 C ATOM 546 C GLN A 34 -12.274 -6.507 0.521 1.00 0.00 C ATOM 547 O GLN A 34 -11.912 -6.054 1.606 1.00 0.00 O ATOM 548 CB GLN A 34 -10.744 -8.449 0.101 1.00 0.00 C ATOM 549 CG GLN A 34 -11.460 -9.662 -0.470 1.00 0.00 C ATOM 550 CD GLN A 34 -12.805 -9.906 0.184 1.00 0.00 C ATOM 551 OE1 GLN A 34 -12.882 -10.228 1.371 1.00 0.00 O ATOM 552 NE2 GLN A 34 -13.876 -9.757 -0.587 1.00 0.00 N ATOM 0 H GLN A 34 -9.328 -6.404 -0.120 1.00 0.00 H new ATOM 0 HA GLN A 34 -11.772 -7.294 -1.398 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.679 -8.530 -0.116 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.849 -8.452 1.186 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.601 -9.525 -1.542 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -10.832 -10.544 -0.341 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.767 -9.489 -1.565 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.808 -9.910 -0.201 1.00 0.00 H new