USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 240 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 Set 1.1: A 31 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 GLN : amide:sc= -0.25 X(o=-0.25,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 160:sc= -0.671 (180deg=-1.08) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 22 THR OG1 : rot 170:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.148 USER MOD Single : A 26 HIS : no HD1:sc= -12.7! C(o=-13!,f=-16!) USER MOD Single : A 29 SER OG : rot -34:sc= 0.204 USER MOD Single : A 32 THR OG1 : rot 36:sc= 1.05 USER MOD Single : A 35 GLN : amide:sc= -0.627 K(o=-0.63,f=-4.5!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N LEU A 9 6.167 -2.928 -3.520 1.00 0.00 N ATOM 74 CA LEU A 9 6.932 -2.004 -2.690 1.00 0.00 C ATOM 75 C LEU A 9 8.114 -2.712 -2.034 1.00 0.00 C ATOM 76 O LEU A 9 8.019 -3.861 -1.604 1.00 0.00 O ATOM 77 CB LEU A 9 6.033 -1.387 -1.617 1.00 0.00 C ATOM 78 CG LEU A 9 4.659 -0.908 -2.087 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.771 -0.583 -0.896 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.799 0.304 -2.996 1.00 0.00 C ATOM 0 HA LEU A 9 7.317 -1.212 -3.332 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.888 -2.123 -0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.558 -0.541 -1.174 1.00 0.00 H new ATOM 0 HG LEU A 9 4.190 -1.711 -2.655 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.797 -0.244 -1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.644 -1.475 -0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.235 0.203 -0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.811 0.631 -3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.288 1.112 -2.452 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.398 0.038 -3.867 1.00 0.00 H new ATOM 92 N PRO A 10 9.254 -2.010 -1.955 1.00 0.00 N ATOM 93 CA PRO A 10 10.475 -2.551 -1.350 1.00 0.00 C ATOM 94 C PRO A 10 10.352 -2.709 0.161 1.00 0.00 C ATOM 95 O PRO A 10 9.414 -2.216 0.787 1.00 0.00 O ATOM 96 CB PRO A 10 11.535 -1.500 -1.693 1.00 0.00 C ATOM 97 CG PRO A 10 10.770 -0.235 -1.875 1.00 0.00 C ATOM 98 CD PRO A 10 9.439 -0.635 -2.448 1.00 0.00 C ATOM 0 HA PRO A 10 10.707 -3.549 -1.722 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.272 -1.406 -0.895 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.079 -1.767 -2.599 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.646 0.286 -0.926 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.295 0.446 -2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.641 0.025 -2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.442 -0.596 -3.537 1.00 0.00 H new ATOM 106 N PRO A 11 11.323 -3.414 0.764 1.00 0.00 N ATOM 107 CA PRO A 11 11.345 -3.653 2.210 1.00 0.00 C ATOM 108 C PRO A 11 11.639 -2.383 3.003 1.00 0.00 C ATOM 109 O PRO A 11 12.764 -1.886 3.001 1.00 0.00 O ATOM 110 CB PRO A 11 12.479 -4.666 2.384 1.00 0.00 C ATOM 111 CG PRO A 11 13.371 -4.441 1.212 1.00 0.00 C ATOM 112 CD PRO A 11 12.471 -4.030 0.079 1.00 0.00 C ATOM 0 HA PRO A 11 10.381 -4.003 2.580 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.011 -4.508 3.322 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.098 -5.687 2.402 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.108 -3.667 1.425 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.924 -5.347 0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.964 -3.326 -0.591 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.168 -4.886 -0.524 1.00 0.00 H new ATOM 120 N GLY A 12 10.619 -1.865 3.681 1.00 0.00 N ATOM 121 CA GLY A 12 10.789 -0.658 4.469 1.00 0.00 C ATOM 122 C GLY A 12 9.549 0.213 4.470 1.00 0.00 C ATOM 123 O GLY A 12 9.366 1.041 5.362 1.00 0.00 O ATOM 0 H GLY A 12 9.679 -2.259 3.699 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.039 -0.930 5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.630 -0.087 4.076 1.00 0.00 H new ATOM 127 N TRP A 13 8.697 0.028 3.468 1.00 0.00 N ATOM 128 CA TRP A 13 7.469 0.806 3.356 1.00 0.00 C ATOM 129 C TRP A 13 6.425 0.320 4.356 1.00 0.00 C ATOM 130 O TRP A 13 6.536 -0.779 4.899 1.00 0.00 O ATOM 131 CB TRP A 13 6.911 0.716 1.934 1.00 0.00 C ATOM 132 CG TRP A 13 7.712 1.492 0.933 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.627 0.993 0.051 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.671 2.907 0.714 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.157 2.012 -0.704 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.586 3.195 -0.318 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.949 3.957 1.287 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.798 4.489 -0.785 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.161 5.242 0.821 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.077 5.499 -0.206 1.00 0.00 C ATOM 0 H TRP A 13 8.834 -0.654 2.722 1.00 0.00 H new ATOM 0 HA TRP A 13 7.705 1.846 3.581 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.877 -0.330 1.630 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.884 1.082 1.930 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.895 -0.049 -0.040 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.862 1.904 -1.434 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.239 3.769 2.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.506 4.689 -1.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.610 6.062 1.257 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.218 6.514 -0.548 1.00 0.00 H new ATOM 151 N ARG A 14 5.410 1.146 4.594 1.00 0.00 N ATOM 152 CA ARG A 14 4.348 0.800 5.529 1.00 0.00 C ATOM 153 C ARG A 14 3.038 1.481 5.140 1.00 0.00 C ATOM 154 O ARG A 14 2.968 2.707 5.047 1.00 0.00 O ATOM 155 CB ARG A 14 4.740 1.202 6.953 1.00 0.00 C ATOM 156 CG ARG A 14 5.622 0.180 7.651 1.00 0.00 C ATOM 157 CD ARG A 14 6.217 0.741 8.934 1.00 0.00 C ATOM 158 NE ARG A 14 5.328 0.553 10.078 1.00 0.00 N ATOM 159 CZ ARG A 14 4.992 -0.639 10.559 1.00 0.00 C ATOM 160 NH1 ARG A 14 5.468 -1.741 9.999 1.00 0.00 N ATOM 161 NH2 ARG A 14 4.178 -0.727 11.603 1.00 0.00 N ATOM 0 H ARG A 14 5.302 2.059 4.152 1.00 0.00 H new ATOM 0 HA ARG A 14 4.203 -0.280 5.491 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.261 2.159 6.921 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.835 1.352 7.542 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.038 -0.711 7.879 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.424 -0.128 6.981 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.172 0.255 9.133 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.421 1.804 8.804 1.00 0.00 H new ATOM 0 HE ARG A 14 4.944 1.382 10.532 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.094 -1.676 9.196 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.208 -2.655 10.370 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.810 0.120 12.036 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.920 -1.642 11.973 1.00 0.00 H new ATOM 175 N LYS A 15 2.004 0.678 4.916 1.00 0.00 N ATOM 176 CA LYS A 15 0.696 1.202 4.538 1.00 0.00 C ATOM 177 C LYS A 15 -0.135 1.532 5.773 1.00 0.00 C ATOM 178 O LYS A 15 -0.530 0.640 6.524 1.00 0.00 O ATOM 179 CB LYS A 15 -0.048 0.190 3.664 1.00 0.00 C ATOM 180 CG LYS A 15 -1.265 0.770 2.964 1.00 0.00 C ATOM 181 CD LYS A 15 -1.979 -0.278 2.127 1.00 0.00 C ATOM 182 CE LYS A 15 -1.443 -0.317 0.705 1.00 0.00 C ATOM 183 NZ LYS A 15 -0.313 -1.277 0.562 1.00 0.00 N ATOM 0 H LYS A 15 2.046 -0.338 4.990 1.00 0.00 H new ATOM 0 HA LYS A 15 0.850 2.119 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.638 -0.204 2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.361 -0.651 4.283 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.953 1.176 3.705 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.958 1.599 2.326 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.859 -1.258 2.589 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.048 -0.064 2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.245 -0.597 0.022 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.111 0.680 0.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.198 -1.531 -0.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.563 -0.837 0.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.513 -2.134 1.116 1.00 0.00 H new ATOM 197 N ILE A 16 -0.398 2.818 5.977 1.00 0.00 N ATOM 198 CA ILE A 16 -1.185 3.266 7.120 1.00 0.00 C ATOM 199 C ILE A 16 -2.608 3.620 6.702 1.00 0.00 C ATOM 200 O ILE A 16 -2.860 3.965 5.547 1.00 0.00 O ATOM 201 CB ILE A 16 -0.543 4.487 7.802 1.00 0.00 C ATOM 202 CG1 ILE A 16 0.978 4.448 7.642 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.925 4.532 9.274 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.649 3.393 8.495 1.00 0.00 C ATOM 0 H ILE A 16 -0.078 3.569 5.366 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.212 2.438 7.828 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.916 5.391 7.321 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.220 4.265 6.595 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.387 5.425 7.898 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.464 5.401 9.743 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.009 4.602 9.367 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.577 3.625 9.768 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.726 3.423 8.330 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.437 3.586 9.547 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.268 2.409 8.223 1.00 0.00 H new ATOM 216 N HIS A 17 -3.536 3.533 7.650 1.00 0.00 N ATOM 217 CA HIS A 17 -4.934 3.848 7.381 1.00 0.00 C ATOM 218 C HIS A 17 -5.505 4.759 8.465 1.00 0.00 C ATOM 219 O HIS A 17 -5.735 4.326 9.595 1.00 0.00 O ATOM 220 CB HIS A 17 -5.760 2.564 7.292 1.00 0.00 C ATOM 221 CG HIS A 17 -6.936 2.671 6.371 1.00 0.00 C ATOM 222 ND1 HIS A 17 -7.056 1.931 5.213 1.00 0.00 N ATOM 223 CD2 HIS A 17 -8.050 3.437 6.443 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.192 2.238 4.613 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.814 3.149 5.338 1.00 0.00 N ATOM 0 H HIS A 17 -3.345 3.247 8.610 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.985 4.372 6.426 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.117 1.751 6.954 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.112 2.299 8.289 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -8.293 4.143 7.224 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.551 1.815 3.686 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.715 3.571 5.114 1.00 0.00 H new ATOM 233 N ASP A 18 -5.729 6.020 8.113 1.00 0.00 N ATOM 234 CA ASP A 18 -6.272 6.991 9.057 1.00 0.00 C ATOM 235 C ASP A 18 -7.610 7.535 8.565 1.00 0.00 C ATOM 236 O ASP A 18 -8.130 7.097 7.539 1.00 0.00 O ATOM 237 CB ASP A 18 -5.285 8.141 9.263 1.00 0.00 C ATOM 238 CG ASP A 18 -4.306 7.867 10.387 1.00 0.00 C ATOM 239 OD1 ASP A 18 -4.631 7.045 11.271 1.00 0.00 O ATOM 240 OD2 ASP A 18 -3.214 8.475 10.384 1.00 0.00 O ATOM 0 H ASP A 18 -5.543 6.394 7.182 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.432 6.486 10.009 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.734 8.313 8.339 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.837 9.056 9.480 1.00 0.00 H new ATOM 245 N ALA A 19 -8.161 8.492 9.305 1.00 0.00 N ATOM 246 CA ALA A 19 -9.438 9.096 8.944 1.00 0.00 C ATOM 247 C ALA A 19 -9.296 9.988 7.715 1.00 0.00 C ATOM 248 O ALA A 19 -10.250 10.180 6.962 1.00 0.00 O ATOM 249 CB ALA A 19 -9.994 9.893 10.115 1.00 0.00 C ATOM 0 H ALA A 19 -7.743 8.865 10.157 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.135 8.294 8.700 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.948 10.339 9.832 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.142 9.231 10.968 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.291 10.681 10.385 1.00 0.00 H new ATOM 255 N ALA A 20 -8.098 10.529 7.519 1.00 0.00 N ATOM 256 CA ALA A 20 -7.830 11.399 6.380 1.00 0.00 C ATOM 257 C ALA A 20 -7.689 10.592 5.094 1.00 0.00 C ATOM 258 O ALA A 20 -8.195 10.984 4.044 1.00 0.00 O ATOM 259 CB ALA A 20 -6.577 12.224 6.629 1.00 0.00 C ATOM 0 H ALA A 20 -7.298 10.380 8.134 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.678 12.074 6.263 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.389 12.869 5.770 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.716 12.837 7.520 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.726 11.558 6.776 1.00 0.00 H new ATOM 265 N GLY A 21 -6.993 9.461 5.184 1.00 0.00 N ATOM 266 CA GLY A 21 -6.796 8.618 4.020 1.00 0.00 C ATOM 267 C GLY A 21 -5.713 7.580 4.233 1.00 0.00 C ATOM 268 O GLY A 21 -5.417 7.203 5.368 1.00 0.00 O ATOM 0 H GLY A 21 -6.563 9.115 6.042 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.732 8.117 3.776 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.535 9.241 3.164 1.00 0.00 H new ATOM 272 N THR A 22 -5.119 7.112 3.139 1.00 0.00 N ATOM 273 CA THR A 22 -4.064 6.109 3.211 1.00 0.00 C ATOM 274 C THR A 22 -2.825 6.558 2.446 1.00 0.00 C ATOM 275 O THR A 22 -2.906 6.924 1.274 1.00 0.00 O ATOM 276 CB THR A 22 -4.538 4.755 2.649 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.638 4.261 3.423 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.406 3.738 2.662 1.00 0.00 C ATOM 0 H THR A 22 -5.351 7.412 2.192 1.00 0.00 H new ATOM 0 HA THR A 22 -3.813 5.989 4.265 1.00 0.00 H new ATOM 0 HB THR A 22 -4.858 4.906 1.618 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.036 3.489 2.970 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.764 2.790 2.261 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.582 4.103 2.049 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.060 3.592 3.685 1.00 0.00 H new ATOM 286 N TYR A 23 -1.678 6.527 3.116 1.00 0.00 N ATOM 287 CA TYR A 23 -0.421 6.933 2.500 1.00 0.00 C ATOM 288 C TYR A 23 0.646 5.857 2.678 1.00 0.00 C ATOM 289 O TYR A 23 0.438 4.873 3.388 1.00 0.00 O ATOM 290 CB TYR A 23 0.064 8.252 3.102 1.00 0.00 C ATOM 291 CG TYR A 23 0.153 8.233 4.611 1.00 0.00 C ATOM 292 CD1 TYR A 23 -0.951 8.543 5.395 1.00 0.00 C ATOM 293 CD2 TYR A 23 1.341 7.903 5.252 1.00 0.00 C ATOM 294 CE1 TYR A 23 -0.875 8.528 6.775 1.00 0.00 C ATOM 295 CE2 TYR A 23 1.425 7.884 6.631 1.00 0.00 C ATOM 296 CZ TYR A 23 0.316 8.196 7.387 1.00 0.00 C ATOM 297 OH TYR A 23 0.396 8.178 8.761 1.00 0.00 O ATOM 0 H TYR A 23 -1.593 6.225 4.086 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.597 7.071 1.433 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.045 8.490 2.692 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.611 9.051 2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.885 8.800 4.918 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.212 7.658 4.663 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.742 8.774 7.370 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.356 7.626 7.114 1.00 0.00 H new ATOM 0 HH TYR A 23 1.303 7.924 9.033 1.00 0.00 H new ATOM 307 N TYR A 24 1.787 6.052 2.028 1.00 0.00 N ATOM 308 CA TYR A 24 2.888 5.099 2.112 1.00 0.00 C ATOM 309 C TYR A 24 4.129 5.750 2.713 1.00 0.00 C ATOM 310 O TYR A 24 4.636 6.744 2.192 1.00 0.00 O ATOM 311 CB TYR A 24 3.212 4.539 0.725 1.00 0.00 C ATOM 312 CG TYR A 24 2.075 3.759 0.106 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.948 2.392 0.316 1.00 0.00 C ATOM 314 CD2 TYR A 24 1.126 4.389 -0.690 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.910 1.675 -0.249 1.00 0.00 C ATOM 316 CE2 TYR A 24 0.085 3.681 -1.258 1.00 0.00 C ATOM 317 CZ TYR A 24 -0.018 2.324 -1.034 1.00 0.00 C ATOM 318 OH TYR A 24 -1.054 1.615 -1.599 1.00 0.00 O ATOM 0 H TYR A 24 1.974 6.862 1.437 1.00 0.00 H new ATOM 0 HA TYR A 24 2.578 4.282 2.764 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.479 5.363 0.063 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.087 3.893 0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.673 1.880 0.932 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.204 5.451 -0.868 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.827 0.612 -0.076 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.644 4.187 -1.874 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.619 2.222 -2.122 1.00 0.00 H new ATOM 328 N TRP A 25 4.613 5.184 3.812 1.00 0.00 N ATOM 329 CA TRP A 25 5.796 5.709 4.485 1.00 0.00 C ATOM 330 C TRP A 25 6.967 4.741 4.361 1.00 0.00 C ATOM 331 O TRP A 25 6.836 3.551 4.653 1.00 0.00 O ATOM 332 CB TRP A 25 5.492 5.976 5.959 1.00 0.00 C ATOM 333 CG TRP A 25 6.700 5.876 6.842 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.920 6.452 6.630 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.802 5.157 8.076 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.775 6.133 7.656 1.00 0.00 N ATOM 337 CE2 TRP A 25 8.114 5.341 8.557 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.915 4.377 8.822 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.555 4.771 9.749 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.354 3.812 10.004 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.665 4.013 10.458 1.00 0.00 C ATOM 0 H TRP A 25 4.205 4.362 4.256 1.00 0.00 H new ATOM 0 HA TRP A 25 6.072 6.647 4.003 1.00 0.00 H new ATOM 0 HB2 TRP A 25 5.059 6.971 6.059 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.740 5.265 6.302 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.175 7.068 5.780 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.746 6.437 7.734 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.903 4.218 8.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.565 4.923 10.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.677 3.206 10.587 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.978 3.560 11.387 1.00 0.00 H new ATOM 352 N HIS A 26 8.112 5.256 3.927 1.00 0.00 N ATOM 353 CA HIS A 26 9.308 4.436 3.766 1.00 0.00 C ATOM 354 C HIS A 26 10.242 4.597 4.961 1.00 0.00 C ATOM 355 O HIS A 26 10.647 5.710 5.301 1.00 0.00 O ATOM 356 CB HIS A 26 10.040 4.812 2.478 1.00 0.00 C ATOM 357 CG HIS A 26 10.779 3.668 1.854 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.607 3.814 0.760 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.814 2.355 2.177 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.117 2.639 0.437 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.651 1.736 1.282 1.00 0.00 N ATOM 0 H HIS A 26 8.238 6.238 3.680 1.00 0.00 H new ATOM 0 HA HIS A 26 8.998 3.393 3.708 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.318 5.203 1.760 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.744 5.616 2.691 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.282 1.881 2.989 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.799 2.449 -0.379 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.876 0.741 1.271 1.00 0.00 H new ATOM 369 N VAL A 27 10.581 3.479 5.597 1.00 0.00 N ATOM 370 CA VAL A 27 11.468 3.497 6.754 1.00 0.00 C ATOM 371 C VAL A 27 12.875 3.934 6.362 1.00 0.00 C ATOM 372 O VAL A 27 13.445 4.863 6.933 1.00 0.00 O ATOM 373 CB VAL A 27 11.542 2.112 7.426 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.872 1.935 8.139 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.380 1.927 8.391 1.00 0.00 C ATOM 0 H VAL A 27 10.255 2.550 5.330 1.00 0.00 H new ATOM 0 HA VAL A 27 11.051 4.215 7.461 1.00 0.00 H new ATOM 0 HB VAL A 27 11.468 1.347 6.653 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.906 0.951 8.607 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.685 2.022 7.419 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.980 2.705 8.903 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.447 0.944 8.857 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.420 2.697 9.161 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.439 2.007 7.847 1.00 0.00 H new ATOM 385 N PRO A 28 13.450 3.251 5.362 1.00 0.00 N ATOM 386 CA PRO A 28 14.797 3.551 4.869 1.00 0.00 C ATOM 387 C PRO A 28 14.860 4.881 4.126 1.00 0.00 C ATOM 388 O PRO A 28 15.706 5.726 4.417 1.00 0.00 O ATOM 389 CB PRO A 28 15.094 2.391 3.915 1.00 0.00 C ATOM 390 CG PRO A 28 13.753 1.916 3.468 1.00 0.00 C ATOM 391 CD PRO A 28 12.829 2.130 4.634 1.00 0.00 C ATOM 0 HA PRO A 28 15.516 3.646 5.683 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.700 2.718 3.070 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.648 1.598 4.417 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.414 2.472 2.594 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.786 0.864 3.184 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.819 2.375 4.306 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.755 1.238 5.257 1.00 0.00 H new ATOM 399 N SER A 29 13.958 5.060 3.166 1.00 0.00 N ATOM 400 CA SER A 29 13.913 6.286 2.378 1.00 0.00 C ATOM 401 C SER A 29 13.252 7.413 3.166 1.00 0.00 C ATOM 402 O SER A 29 13.119 8.534 2.676 1.00 0.00 O ATOM 403 CB SER A 29 13.155 6.050 1.070 1.00 0.00 C ATOM 404 OG SER A 29 13.389 7.102 0.149 1.00 0.00 O ATOM 0 H SER A 29 13.249 4.371 2.915 1.00 0.00 H new ATOM 0 HA SER A 29 14.937 6.579 2.147 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.466 5.102 0.631 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.087 5.971 1.274 1.00 0.00 H new ATOM 0 HG SER A 29 13.483 7.948 0.635 1.00 0.00 H new ATOM 410 N GLY A 30 12.837 7.107 4.392 1.00 0.00 N ATOM 411 CA GLY A 30 12.195 8.103 5.229 1.00 0.00 C ATOM 412 C GLY A 30 11.360 9.081 4.428 1.00 0.00 C ATOM 413 O GLY A 30 11.391 10.286 4.679 1.00 0.00 O ATOM 0 H GLY A 30 12.934 6.186 4.820 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.561 7.604 5.962 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.956 8.650 5.786 1.00 0.00 H new ATOM 417 N SER A 31 10.612 8.564 3.458 1.00 0.00 N ATOM 418 CA SER A 31 9.769 9.401 2.613 1.00 0.00 C ATOM 419 C SER A 31 8.299 9.021 2.765 1.00 0.00 C ATOM 420 O SER A 31 7.968 7.864 3.025 1.00 0.00 O ATOM 421 CB SER A 31 10.191 9.274 1.148 1.00 0.00 C ATOM 422 OG SER A 31 9.532 10.234 0.342 1.00 0.00 O ATOM 0 H SER A 31 10.573 7.569 3.238 1.00 0.00 H new ATOM 0 HA SER A 31 9.894 10.436 2.931 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.270 9.404 1.065 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.962 8.272 0.786 1.00 0.00 H new ATOM 0 HG SER A 31 9.820 10.133 -0.589 1.00 0.00 H new ATOM 428 N THR A 32 7.419 10.005 2.602 1.00 0.00 N ATOM 429 CA THR A 32 5.986 9.776 2.722 1.00 0.00 C ATOM 430 C THR A 32 5.227 10.419 1.566 1.00 0.00 C ATOM 431 O THR A 32 5.138 11.642 1.476 1.00 0.00 O ATOM 432 CB THR A 32 5.437 10.329 4.051 1.00 0.00 C ATOM 433 OG1 THR A 32 5.572 11.755 4.081 1.00 0.00 O ATOM 434 CG2 THR A 32 6.174 9.722 5.236 1.00 0.00 C ATOM 0 H THR A 32 7.675 10.968 2.386 1.00 0.00 H new ATOM 0 HA THR A 32 5.836 8.697 2.696 1.00 0.00 H new ATOM 0 HB THR A 32 4.383 10.061 4.122 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.428 12.116 3.182 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.769 10.128 6.163 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.047 8.639 5.228 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.235 9.964 5.167 1.00 0.00 H new ATOM 442 N GLN A 33 4.682 9.584 0.686 1.00 0.00 N ATOM 443 CA GLN A 33 3.931 10.073 -0.464 1.00 0.00 C ATOM 444 C GLN A 33 2.459 9.690 -0.356 1.00 0.00 C ATOM 445 O GLN A 33 2.070 8.926 0.528 1.00 0.00 O ATOM 446 CB GLN A 33 4.522 9.514 -1.760 1.00 0.00 C ATOM 447 CG GLN A 33 5.982 9.881 -1.970 1.00 0.00 C ATOM 448 CD GLN A 33 6.655 9.016 -3.019 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.829 8.667 -2.891 1.00 0.00 O ATOM 450 NE2 GLN A 33 5.914 8.666 -4.063 1.00 0.00 N ATOM 0 H GLN A 33 4.747 8.568 0.748 1.00 0.00 H new ATOM 0 HA GLN A 33 4.004 11.160 -0.478 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.426 8.428 -1.755 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.938 9.882 -2.604 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.051 10.927 -2.268 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.517 9.783 -1.025 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.945 8.978 -4.128 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.313 8.085 -4.800 1.00 0.00 H new ATOM 459 N TRP A 34 1.646 10.225 -1.259 1.00 0.00 N ATOM 460 CA TRP A 34 0.216 9.939 -1.265 1.00 0.00 C ATOM 461 C TRP A 34 -0.093 8.720 -2.128 1.00 0.00 C ATOM 462 O TRP A 34 -1.030 7.973 -1.848 1.00 0.00 O ATOM 463 CB TRP A 34 -0.566 11.151 -1.774 1.00 0.00 C ATOM 464 CG TRP A 34 -0.702 12.241 -0.753 1.00 0.00 C ATOM 465 CD1 TRP A 34 0.031 13.391 -0.680 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.627 12.282 0.338 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.382 14.144 0.392 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.399 13.486 1.032 1.00 0.00 C ATOM 469 CE3 TRP A 34 -2.627 11.420 0.796 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -2.134 13.846 2.159 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -3.356 11.779 1.913 1.00 0.00 C ATOM 472 CH2 TRP A 34 -3.107 12.984 2.585 1.00 0.00 C ATOM 0 H TRP A 34 1.952 10.859 -1.997 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.089 9.722 -0.241 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.069 11.551 -2.658 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.560 10.829 -2.086 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.819 13.668 -1.364 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.006 15.047 0.667 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.826 10.489 0.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -1.942 14.773 2.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.131 11.120 2.275 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -3.694 13.236 3.455 1.00 0.00 H new ATOM 483 N GLN A 35 0.700 8.527 -3.176 1.00 0.00 N ATOM 484 CA GLN A 35 0.511 7.399 -4.079 1.00 0.00 C ATOM 485 C GLN A 35 1.451 6.252 -3.724 1.00 0.00 C ATOM 486 O GLN A 35 2.221 6.342 -2.768 1.00 0.00 O ATOM 487 CB GLN A 35 0.742 7.833 -5.528 1.00 0.00 C ATOM 488 CG GLN A 35 -0.085 9.042 -5.939 1.00 0.00 C ATOM 489 CD GLN A 35 -1.555 8.712 -6.110 1.00 0.00 C ATOM 490 OE1 GLN A 35 -2.149 8.026 -5.278 1.00 0.00 O ATOM 491 NE2 GLN A 35 -2.149 9.201 -7.192 1.00 0.00 N ATOM 0 H GLN A 35 1.480 9.137 -3.421 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.516 7.049 -3.971 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.799 8.062 -5.666 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.507 7.000 -6.190 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.023 9.824 -5.187 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.305 9.443 -6.875 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.617 9.765 -7.855 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.137 9.013 -7.360 1.00 0.00 H new ATOM 500 N ARG A 36 1.384 5.176 -4.500 1.00 0.00 N ATOM 501 CA ARG A 36 2.229 4.011 -4.266 1.00 0.00 C ATOM 502 C ARG A 36 3.655 4.268 -4.743 1.00 0.00 C ATOM 503 O ARG A 36 3.904 4.534 -5.920 1.00 0.00 O ATOM 504 CB ARG A 36 1.655 2.786 -4.980 1.00 0.00 C ATOM 505 CG ARG A 36 0.688 1.981 -4.126 1.00 0.00 C ATOM 506 CD ARG A 36 -0.271 1.170 -4.985 1.00 0.00 C ATOM 507 NE ARG A 36 -1.149 0.327 -4.178 1.00 0.00 N ATOM 508 CZ ARG A 36 -1.982 -0.571 -4.692 1.00 0.00 C ATOM 509 NH1 ARG A 36 -2.050 -0.741 -6.005 1.00 0.00 N ATOM 510 NH2 ARG A 36 -2.749 -1.300 -3.892 1.00 0.00 N ATOM 0 H ARG A 36 0.753 5.086 -5.297 1.00 0.00 H new ATOM 0 HA ARG A 36 2.252 3.821 -3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.143 3.111 -5.886 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.476 2.140 -5.292 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.248 1.312 -3.473 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.122 2.654 -3.483 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.874 1.846 -5.592 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.298 0.546 -5.674 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.121 0.434 -3.164 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.462 -0.182 -6.623 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.690 -1.431 -6.397 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.699 -1.171 -2.881 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.388 -1.989 -4.287 1.00 0.00 H new ATOM 524 N PRO A 37 4.616 4.189 -3.810 1.00 0.00 N ATOM 525 CA PRO A 37 6.032 4.411 -4.113 1.00 0.00 C ATOM 526 C PRO A 37 6.627 3.290 -4.959 1.00 0.00 C ATOM 527 O PRO A 37 6.012 2.238 -5.137 1.00 0.00 O ATOM 528 CB PRO A 37 6.688 4.442 -2.730 1.00 0.00 C ATOM 529 CG PRO A 37 5.780 3.642 -1.861 1.00 0.00 C ATOM 530 CD PRO A 37 4.391 3.876 -2.389 1.00 0.00 C ATOM 0 HA PRO A 37 6.187 5.319 -4.695 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.689 4.013 -2.757 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.789 5.463 -2.363 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.038 2.584 -1.896 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.860 3.955 -0.820 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.761 2.995 -2.266 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.896 4.697 -1.870 1.00 0.00 H new ATOM 538 N THR A 38 7.828 3.522 -5.481 1.00 0.00 N ATOM 539 CA THR A 38 8.505 2.534 -6.310 1.00 0.00 C ATOM 540 C THR A 38 9.939 2.315 -5.843 1.00 0.00 C ATOM 541 O THR A 38 10.500 3.141 -5.125 1.00 0.00 O ATOM 542 CB THR A 38 8.517 2.956 -7.791 1.00 0.00 C ATOM 543 OG1 THR A 38 9.195 4.208 -7.938 1.00 0.00 O ATOM 544 CG2 THR A 38 7.100 3.074 -8.332 1.00 0.00 C ATOM 0 H THR A 38 8.351 4.387 -5.344 1.00 0.00 H new ATOM 0 HA THR A 38 7.948 1.603 -6.211 1.00 0.00 H new ATOM 0 HB THR A 38 9.043 2.189 -8.360 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.200 4.468 -8.883 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.134 3.373 -9.380 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.596 2.111 -8.246 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.553 3.822 -7.759 1.00 0.00 H new ATOM 552 N TRP A 39 10.527 1.198 -6.258 1.00 0.00 N ATOM 553 CA TRP A 39 11.898 0.872 -5.882 1.00 0.00 C ATOM 554 C TRP A 39 12.851 1.996 -6.274 1.00 0.00 C ATOM 555 O TRP A 39 13.414 2.674 -5.414 1.00 0.00 O ATOM 556 CB TRP A 39 12.332 -0.436 -6.545 1.00 0.00 C ATOM 557 CG TRP A 39 11.686 -1.648 -5.948 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.350 -1.935 -5.919 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.346 -2.736 -5.292 1.00 0.00 C ATOM 560 NE1 TRP A 39 10.140 -3.135 -5.284 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.349 -3.647 -4.891 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.682 -3.031 -5.006 1.00 0.00 C ATOM 563 CZ2 TRP A 39 11.648 -4.830 -4.218 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.977 -4.205 -4.339 1.00 0.00 C ATOM 565 CH2 TRP A 39 12.964 -5.092 -3.951 1.00 0.00 C ATOM 0 H TRP A 39 10.076 0.504 -6.854 1.00 0.00 H new ATOM 0 HA TRP A 39 11.934 0.752 -4.799 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.094 -0.393 -7.608 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.415 -0.534 -6.465 1.00 0.00 H new ATOM 0 HD1 TRP A 39 9.573 -1.310 -6.334 1.00 0.00 H new ATOM 0 HE1 TRP A 39 9.232 -3.574 -5.130 1.00 0.00 H new ATOM 0 HE3 TRP A 39 14.470 -2.354 -5.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 10.869 -5.515 -3.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 15.006 -4.443 -4.113 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.227 -6.001 -3.431 1.00 0.00 H new