USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 145 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 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 7 HIS : no HE2:sc= -5.43! C(o=-5.4!,f=-8.3!) USER MOD Single : A 1 ILE N :NH3+ -108:sc= 0.112 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -7.26! C(o=-7.3!,f=-6.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.393 F(o=-2.6!,f=-0.39) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.664 -11.378 5.218 1.00 0.00 N ATOM 2 CA ILE A 1 -5.669 -11.264 4.164 1.00 0.00 C ATOM 3 C ILE A 1 -6.135 -10.230 3.138 1.00 0.00 C ATOM 4 O ILE A 1 -7.310 -9.865 3.109 1.00 0.00 O ATOM 5 CB ILE A 1 -5.370 -12.638 3.561 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.946 -12.693 3.004 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.412 -13.012 2.505 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.517 -14.137 2.738 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.299 -10.942 6.089 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.536 -10.892 4.927 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.870 -12.382 5.394 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.723 -10.906 4.569 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.435 -13.381 4.356 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.891 -12.117 2.080 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -3.257 -12.229 3.710 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.176 -13.993 2.092 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.401 -13.039 2.963 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.403 -12.271 1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.501 -14.148 2.343 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.550 -14.704 3.668 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.193 -14.590 2.013 1.00 0.00 H new ATOM 20 N ASN A 2 -5.191 -9.786 2.322 1.00 0.00 N ATOM 21 CA ASN A 2 -5.490 -8.801 1.297 1.00 0.00 C ATOM 22 C ASN A 2 -4.186 -8.344 0.639 1.00 0.00 C ATOM 23 O ASN A 2 -3.128 -8.373 1.265 1.00 0.00 O ATOM 24 CB ASN A 2 -6.172 -7.571 1.897 1.00 0.00 C ATOM 25 CG ASN A 2 -7.609 -7.437 1.388 1.00 0.00 C ATOM 26 OD1 ASN A 2 -7.860 -7.168 0.225 1.00 0.00 O ATOM 27 ND2 ASN A 2 -8.535 -7.639 2.321 1.00 0.00 N ATOM 0 H ASN A 2 -4.218 -10.090 2.350 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.156 -9.264 0.569 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -6.173 -7.646 2.984 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.606 -6.675 1.640 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -9.524 -7.572 2.081 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.256 -7.861 3.277 1.00 0.00 H new ATOM 34 N TYR A 3 -4.306 -7.934 -0.615 1.00 0.00 N ATOM 35 CA TYR A 3 -3.150 -7.471 -1.365 1.00 0.00 C ATOM 36 C TYR A 3 -3.265 -5.980 -1.686 1.00 0.00 C ATOM 37 O TYR A 3 -2.286 -5.348 -2.078 1.00 0.00 O ATOM 38 CB TYR A 3 -3.151 -8.264 -2.673 1.00 0.00 C ATOM 39 CG TYR A 3 -1.813 -8.243 -3.415 1.00 0.00 C ATOM 40 CD1 TYR A 3 -1.475 -7.158 -4.197 1.00 0.00 C ATOM 41 CD2 TYR A 3 -0.944 -9.310 -3.301 1.00 0.00 C ATOM 42 CE1 TYR A 3 -0.215 -7.138 -4.895 1.00 0.00 C ATOM 43 CE2 TYR A 3 0.315 -9.290 -3.999 1.00 0.00 C ATOM 44 CZ TYR A 3 0.618 -8.205 -4.761 1.00 0.00 C ATOM 45 OH TYR A 3 1.807 -8.187 -5.421 1.00 0.00 O ATOM 0 H TYR A 3 -5.186 -7.913 -1.131 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.236 -7.616 -0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.420 -9.298 -2.458 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.924 -7.863 -3.328 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.155 -6.324 -4.286 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.209 -10.159 -2.688 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.062 -6.295 -5.511 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.004 -10.118 -3.919 1.00 0.00 H new ATOM 0 HH TYR A 3 2.299 -9.013 -5.232 1.00 0.00 H new ATOM 55 N TRP A 4 -4.472 -5.461 -1.509 1.00 0.00 N ATOM 56 CA TRP A 4 -4.728 -4.056 -1.775 1.00 0.00 C ATOM 57 C TRP A 4 -4.553 -3.286 -0.465 1.00 0.00 C ATOM 58 O TRP A 4 -4.028 -2.174 -0.459 1.00 0.00 O ATOM 59 CB TRP A 4 -6.109 -3.860 -2.403 1.00 0.00 C ATOM 60 CG TRP A 4 -6.231 -4.412 -3.825 1.00 0.00 C ATOM 61 CD1 TRP A 4 -7.120 -5.299 -4.292 1.00 0.00 C ATOM 62 CD2 TRP A 4 -5.395 -4.077 -4.952 1.00 0.00 C ATOM 63 NE1 TRP A 4 -6.920 -5.559 -5.632 1.00 0.00 N ATOM 64 CE2 TRP A 4 -5.837 -4.792 -6.047 1.00 0.00 C ATOM 65 CE3 TRP A 4 -4.301 -3.198 -5.044 1.00 0.00 C ATOM 66 CZ2 TRP A 4 -5.244 -4.702 -7.312 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -3.720 -3.119 -6.315 1.00 0.00 C ATOM 68 CH2 TRP A 4 -4.153 -3.832 -7.427 1.00 0.00 C ATOM 0 H TRP A 4 -5.283 -5.989 -1.185 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.018 -3.667 -2.505 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -6.855 -4.342 -1.772 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -6.343 -2.795 -2.416 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -7.896 -5.754 -3.694 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.466 -6.196 -6.212 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.938 -2.629 -4.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.608 -5.273 -8.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.876 -2.457 -6.441 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -3.650 -3.715 -8.376 1.00 0.00 H new ATOM 79 N LEU A 5 -5.002 -3.909 0.615 1.00 0.00 N ATOM 80 CA LEU A 5 -4.902 -3.297 1.929 1.00 0.00 C ATOM 81 C LEU A 5 -3.584 -3.718 2.583 1.00 0.00 C ATOM 82 O LEU A 5 -3.477 -3.747 3.808 1.00 0.00 O ATOM 83 CB LEU A 5 -6.138 -3.625 2.769 1.00 0.00 C ATOM 84 CG LEU A 5 -7.490 -3.350 2.107 1.00 0.00 C ATOM 85 CD1 LEU A 5 -7.351 -2.323 0.981 1.00 0.00 C ATOM 86 CD2 LEU A 5 -8.138 -4.648 1.622 1.00 0.00 C ATOM 0 H LEU A 5 -5.436 -4.832 0.607 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.884 -2.211 1.843 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.098 -4.679 3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.086 -3.053 3.695 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.155 -2.919 2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.326 -2.146 0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.964 -1.388 1.387 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.663 -2.702 0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.097 -4.424 1.156 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.485 -5.131 0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.294 -5.316 2.469 1.00 0.00 H new ATOM 98 N ALA A 6 -2.615 -4.034 1.738 1.00 0.00 N ATOM 99 CA ALA A 6 -1.309 -4.453 2.219 1.00 0.00 C ATOM 100 C ALA A 6 -0.223 -3.829 1.340 1.00 0.00 C ATOM 101 O ALA A 6 0.755 -3.284 1.850 1.00 0.00 O ATOM 102 CB ALA A 6 -1.237 -5.981 2.237 1.00 0.00 C ATOM 0 H ALA A 6 -2.707 -4.009 0.723 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.147 -4.107 3.240 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.257 -6.295 2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.010 -6.374 2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.392 -6.364 1.229 1.00 0.00 H new ATOM 108 N HIS A 7 -0.431 -3.929 0.036 1.00 0.00 N ATOM 109 CA HIS A 7 0.518 -3.381 -0.918 1.00 0.00 C ATOM 110 C HIS A 7 0.099 -1.960 -1.301 1.00 0.00 C ATOM 111 O HIS A 7 0.944 -1.081 -1.457 1.00 0.00 O ATOM 112 CB HIS A 7 0.663 -4.303 -2.130 1.00 0.00 C ATOM 113 CG HIS A 7 1.215 -5.669 -1.800 1.00 0.00 C ATOM 114 ND1 HIS A 7 1.674 -6.546 -2.768 1.00 0.00 N ATOM 115 CD2 HIS A 7 1.378 -6.299 -0.601 1.00 0.00 C ATOM 116 CE1 HIS A 7 2.091 -7.651 -2.167 1.00 0.00 C ATOM 117 NE2 HIS A 7 1.906 -7.496 -0.824 1.00 0.00 N ATOM 0 H HIS A 7 -1.243 -4.382 -0.383 1.00 0.00 H new ATOM 0 HA HIS A 7 1.505 -3.320 -0.460 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -0.312 -4.421 -2.603 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.316 -3.826 -2.861 1.00 0.00 H new ATOM 0 HD1 HIS A 7 1.689 -6.371 -3.773 1.00 0.00 H new ATOM 0 HD2 HIS A 7 1.121 -5.892 0.366 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.505 -8.521 -2.655 1.00 0.00 H new ATOM 126 N ALA A 8 -1.206 -1.780 -1.441 1.00 0.00 N ATOM 127 CA ALA A 8 -1.748 -0.481 -1.803 1.00 0.00 C ATOM 128 C ALA A 8 -1.720 0.437 -0.579 1.00 0.00 C ATOM 129 O ALA A 8 -1.984 1.633 -0.690 1.00 0.00 O ATOM 130 CB ALA A 8 -3.158 -0.656 -2.369 1.00 0.00 C ATOM 0 H ALA A 8 -1.904 -2.512 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.141 -0.014 -2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.565 0.318 -2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.119 -1.292 -3.253 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.797 -1.119 -1.617 1.00 0.00 H new ATOM 136 N LYS A 9 -1.398 -0.159 0.560 1.00 0.00 N ATOM 137 CA LYS A 9 -1.332 0.590 1.803 1.00 0.00 C ATOM 138 C LYS A 9 0.128 0.923 2.117 1.00 0.00 C ATOM 139 O LYS A 9 0.450 2.060 2.458 1.00 0.00 O ATOM 140 CB LYS A 9 -2.044 -0.169 2.925 1.00 0.00 C ATOM 141 CG LYS A 9 -1.180 -1.321 3.441 1.00 0.00 C ATOM 142 CD LYS A 9 -0.093 -0.809 4.388 1.00 0.00 C ATOM 143 CE LYS A 9 -0.316 -1.327 5.810 1.00 0.00 C ATOM 144 NZ LYS A 9 0.719 -2.322 6.168 1.00 0.00 N ATOM 0 H LYS A 9 -1.180 -1.152 0.648 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.861 1.538 1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.272 0.514 3.743 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.995 -0.558 2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.807 -2.047 3.959 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.720 -1.840 2.600 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.886 -1.128 4.030 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.092 0.281 4.390 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.289 -0.496 6.515 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.305 -1.778 5.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.552 -2.663 7.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.674 -3.123 5.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.659 -1.880 6.113 1.00 0.00 H new ATOM 158 N ALA A 10 0.973 -0.090 1.990 1.00 0.00 N ATOM 159 CA ALA A 10 2.391 0.081 2.256 1.00 0.00 C ATOM 160 C ALA A 10 3.055 0.746 1.048 1.00 0.00 C ATOM 161 O ALA A 10 3.955 1.569 1.206 1.00 0.00 O ATOM 162 CB ALA A 10 3.015 -1.275 2.590 1.00 0.00 C ATOM 0 H ALA A 10 0.703 -1.032 1.706 1.00 0.00 H new ATOM 0 HA ALA A 10 2.544 0.732 3.117 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.079 -1.147 2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.528 -1.692 3.471 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.883 -1.954 1.747 1.00 0.00 H new ATOM 168 N GLY A 11 2.585 0.365 -0.130 1.00 0.00 N ATOM 169 CA GLY A 11 3.121 0.915 -1.363 1.00 0.00 C ATOM 170 C GLY A 11 2.444 2.241 -1.714 1.00 0.00 C ATOM 171 O GLY A 11 2.575 2.733 -2.833 1.00 0.00 O ATOM 0 H GLY A 11 1.838 -0.318 -0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.195 1.068 -1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.977 0.203 -2.176 1.00 0.00 H new ATOM 175 N TYR A 12 1.732 2.782 -0.735 1.00 0.00 N ATOM 176 CA TYR A 12 1.034 4.041 -0.926 1.00 0.00 C ATOM 177 C TYR A 12 1.948 5.228 -0.616 1.00 0.00 C ATOM 178 O TYR A 12 1.474 6.343 -0.404 1.00 0.00 O ATOM 179 CB TYR A 12 -0.128 4.034 0.070 1.00 0.00 C ATOM 180 CG TYR A 12 0.243 4.549 1.462 1.00 0.00 C ATOM 181 CD1 TYR A 12 1.508 4.326 1.966 1.00 0.00 C ATOM 182 CD2 TYR A 12 -0.687 5.238 2.214 1.00 0.00 C ATOM 183 CE1 TYR A 12 1.858 4.811 3.276 1.00 0.00 C ATOM 184 CE2 TYR A 12 -0.338 5.723 3.524 1.00 0.00 C ATOM 185 CZ TYR A 12 0.917 5.485 3.991 1.00 0.00 C ATOM 186 OH TYR A 12 1.247 5.943 5.228 1.00 0.00 O ATOM 0 H TYR A 12 1.624 2.371 0.192 1.00 0.00 H new ATOM 0 HA TYR A 12 0.700 4.141 -1.959 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.938 4.645 -0.328 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.510 3.017 0.160 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.236 3.787 1.378 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.677 5.413 1.820 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.845 4.644 3.682 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.057 6.264 4.122 1.00 0.00 H new ATOM 0 HH TYR A 12 0.478 6.406 5.621 1.00 0.00 H new ATOM 196 N ILE A 13 3.243 4.948 -0.600 1.00 0.00 N ATOM 197 CA ILE A 13 4.228 5.978 -0.320 1.00 0.00 C ATOM 198 C ILE A 13 4.582 6.706 -1.619 1.00 0.00 C ATOM 199 O ILE A 13 5.091 7.825 -1.588 1.00 0.00 O ATOM 200 CB ILE A 13 5.439 5.381 0.400 1.00 0.00 C ATOM 201 CG1 ILE A 13 6.408 4.740 -0.596 1.00 0.00 C ATOM 202 CG2 ILE A 13 5.000 4.397 1.487 1.00 0.00 C ATOM 203 CD1 ILE A 13 5.839 3.431 -1.149 1.00 0.00 C ATOM 0 H ILE A 13 3.633 4.022 -0.777 1.00 0.00 H new ATOM 0 HA ILE A 13 3.817 6.723 0.362 1.00 0.00 H new ATOM 0 HB ILE A 13 5.975 6.190 0.895 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.603 5.431 -1.416 1.00 0.00 H new ATOM 0 HG13 ILE A 13 7.363 4.548 -0.107 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.880 3.987 1.983 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.379 4.915 2.218 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.428 3.587 1.035 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.547 2.996 -1.854 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.668 2.733 -0.329 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.896 3.630 -1.658 1.00 0.00 H new ATOM 215 N VAL A 14 4.299 6.040 -2.729 1.00 0.00 N ATOM 216 CA VAL A 14 4.581 6.609 -4.035 1.00 0.00 C ATOM 217 C VAL A 14 3.849 7.946 -4.173 1.00 0.00 C ATOM 218 O VAL A 14 4.183 8.754 -5.038 1.00 0.00 O ATOM 219 CB VAL A 14 4.212 5.609 -5.133 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.600 6.142 -6.513 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.854 4.246 -4.870 1.00 0.00 C ATOM 0 H VAL A 14 3.877 5.112 -2.750 1.00 0.00 H new ATOM 0 HA VAL A 14 5.647 6.809 -4.142 1.00 0.00 H new ATOM 0 HB VAL A 14 3.130 5.478 -5.118 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.327 5.412 -7.275 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.075 7.078 -6.702 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.675 6.316 -6.547 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.576 3.554 -5.665 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.938 4.353 -4.845 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.506 3.858 -3.913 1.00 0.00 H new ATOM 231 N HIS A 15 2.864 8.137 -3.308 1.00 0.00 N ATOM 232 CA HIS A 15 2.082 9.361 -3.322 1.00 0.00 C ATOM 233 C HIS A 15 2.255 10.096 -1.992 1.00 0.00 C ATOM 234 O HIS A 15 2.336 11.323 -1.962 1.00 0.00 O ATOM 235 CB HIS A 15 0.617 9.066 -3.651 1.00 0.00 C ATOM 236 CG HIS A 15 0.369 7.660 -4.140 1.00 0.00 C ATOM 237 ND1 HIS A 15 0.607 6.455 -3.547 1.00 0.00 N flip ATOM 238 CD2 HIS A 15 -0.187 7.383 -5.377 1.00 0.00 C flip ATOM 239 CE1 HIS A 15 0.216 5.494 -4.376 1.00 0.00 C flip ATOM 240 NE2 HIS A 15 -0.275 6.068 -5.511 1.00 0.00 N flip ATOM 0 H HIS A 15 2.590 7.464 -2.592 1.00 0.00 H new ATOM 0 HA HIS A 15 2.445 10.020 -4.111 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.013 9.242 -2.761 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.277 9.769 -4.411 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.496 8.115 -6.109 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.277 4.433 -4.183 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.645 5.572 -6.322 1.00 0.00 H new ATOM 249 N TRP A 16 2.305 9.315 -0.923 1.00 0.00 N ATOM 250 CA TRP A 16 2.467 9.876 0.408 1.00 0.00 C ATOM 251 C TRP A 16 3.839 10.550 0.473 1.00 0.00 C ATOM 252 O TRP A 16 3.939 11.773 0.380 1.00 0.00 O ATOM 253 CB TRP A 16 2.275 8.804 1.482 1.00 0.00 C ATOM 254 CG TRP A 16 3.350 8.815 2.571 1.00 0.00 C ATOM 255 CD1 TRP A 16 4.257 7.868 2.845 1.00 0.00 C ATOM 256 CD2 TRP A 16 3.595 9.869 3.527 1.00 0.00 C ATOM 257 NE1 TRP A 16 5.065 8.231 3.903 1.00 0.00 N ATOM 258 CE2 TRP A 16 4.649 9.487 4.331 1.00 0.00 C ATOM 259 CE3 TRP A 16 2.946 11.103 3.706 1.00 0.00 C ATOM 260 CZ2 TRP A 16 5.149 10.282 5.369 1.00 0.00 C ATOM 261 CZ3 TRP A 16 3.457 11.886 4.748 1.00 0.00 C ATOM 262 CH2 TRP A 16 4.518 11.516 5.566 1.00 0.00 C ATOM 0 H TRP A 16 2.236 8.298 -0.951 1.00 0.00 H new ATOM 0 HA TRP A 16 1.701 10.626 0.607 1.00 0.00 H new ATOM 0 HB2 TRP A 16 1.299 8.941 1.948 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.265 7.824 1.005 1.00 0.00 H new ATOM 0 HD1 TRP A 16 4.345 6.937 2.305 1.00 0.00 H new ATOM 0 HE1 TRP A 16 5.827 7.680 4.298 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.119 11.422 3.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.976 9.961 5.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 2.994 12.845 4.929 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.854 12.178 6.350 1.00 0.00 H new ATOM 273 N THR A 17 4.862 9.723 0.633 1.00 0.00 N ATOM 274 CA THR A 17 6.223 10.224 0.712 1.00 0.00 C ATOM 275 C THR A 17 7.210 9.167 0.213 1.00 0.00 C ATOM 276 O THR A 17 6.844 8.007 0.032 1.00 0.00 O ATOM 277 CB THR A 17 6.482 10.664 2.155 1.00 0.00 C ATOM 278 OG1 THR A 17 7.411 11.738 2.029 1.00 0.00 O ATOM 279 CG2 THR A 17 7.241 9.608 2.961 1.00 0.00 C ATOM 0 H THR A 17 4.775 8.710 0.710 1.00 0.00 H new ATOM 0 HA THR A 17 6.365 11.088 0.063 1.00 0.00 H new ATOM 0 HB THR A 17 5.533 10.882 2.644 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.633 12.085 2.918 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.399 9.970 3.977 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.660 8.686 2.990 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.205 9.415 2.491 1.00 0.00 H new ATOM 287 N ALA A 18 8.443 9.606 0.004 1.00 0.00 N ATOM 288 CA ALA A 18 9.485 8.712 -0.470 1.00 0.00 C ATOM 289 C ALA A 18 10.758 9.517 -0.739 1.00 0.00 C ATOM 290 O ALA A 18 11.851 8.955 -0.802 1.00 0.00 O ATOM 291 CB ALA A 18 8.993 7.968 -1.713 1.00 0.00 C ATOM 0 H ALA A 18 8.743 10.569 0.154 1.00 0.00 H new ATOM 0 HA ALA A 18 9.721 7.963 0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.775 7.297 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.104 7.389 -1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.749 8.687 -2.495 1.00 0.00 H new TER 297 ALA A 18