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 Single : A 1 ILE N :NH3+ -117:sc= 0.125 (180deg=-0.219) USER MOD Single : A 2 ASN : amide:sc= -3.68! C(o=-3.7!,f=-8.5!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -4.41! C(o=-4.4!,f=-2.9!) USER MOD Single : A 9 LYS NZ :NH3+ -150:sc= -0.0234 (180deg=-0.51) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -4.92! C(o=-4.9!,f=-3.7!) USER MOD Single : A 17 THR OG1 : rot 36:sc= 0.601 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.994 -3.452 10.672 1.00 0.00 N ATOM 2 CA ILE A 1 2.889 -4.309 9.503 1.00 0.00 C ATOM 3 C ILE A 1 2.763 -3.441 8.249 1.00 0.00 C ATOM 4 O ILE A 1 2.492 -2.245 8.343 1.00 0.00 O ATOM 5 CB ILE A 1 1.744 -5.310 9.674 1.00 0.00 C ATOM 6 CG1 ILE A 1 2.050 -6.305 10.796 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.430 -6.015 8.353 1.00 0.00 C ATOM 8 CD1 ILE A 1 0.933 -6.312 11.842 1.00 0.00 C ATOM 0 H1 ILE A 1 3.916 -3.600 11.129 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.907 -2.457 10.382 1.00 0.00 H new ATOM 0 H3 ILE A 1 2.234 -3.685 11.342 1.00 0.00 H new ATOM 0 HA ILE A 1 3.792 -4.908 9.388 1.00 0.00 H new ATOM 0 HB ILE A 1 0.849 -4.760 9.966 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.168 -7.305 10.378 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.996 -6.044 11.271 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.613 -6.721 8.502 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.139 -5.276 7.606 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.314 -6.551 8.008 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.175 -7.027 12.628 1.00 0.00 H new ATOM 0 HD12 ILE A 1 0.834 -5.317 12.275 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.007 -6.597 11.369 1.00 0.00 H new ATOM 20 N ASN A 2 2.968 -4.077 7.105 1.00 0.00 N ATOM 21 CA ASN A 2 2.881 -3.378 5.834 1.00 0.00 C ATOM 22 C ASN A 2 1.409 -3.161 5.476 1.00 0.00 C ATOM 23 O ASN A 2 0.531 -3.843 6.002 1.00 0.00 O ATOM 24 CB ASN A 2 3.526 -4.193 4.712 1.00 0.00 C ATOM 25 CG ASN A 2 3.056 -3.705 3.340 1.00 0.00 C ATOM 26 OD1 ASN A 2 3.091 -2.527 3.026 1.00 0.00 O ATOM 27 ND2 ASN A 2 2.616 -4.675 2.543 1.00 0.00 N ATOM 0 H ASN A 2 3.194 -5.069 7.032 1.00 0.00 H new ATOM 0 HA ASN A 2 3.405 -2.427 5.935 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.611 -4.114 4.778 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.275 -5.247 4.833 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.281 -4.452 1.606 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.614 -5.641 2.869 1.00 0.00 H new ATOM 34 N TYR A 3 1.185 -2.209 4.582 1.00 0.00 N ATOM 35 CA TYR A 3 -0.165 -1.894 4.147 1.00 0.00 C ATOM 36 C TYR A 3 -0.260 -1.882 2.620 1.00 0.00 C ATOM 37 O TYR A 3 -0.315 -0.817 2.006 1.00 0.00 O ATOM 38 CB TYR A 3 -0.461 -0.489 4.675 1.00 0.00 C ATOM 39 CG TYR A 3 0.338 -0.113 5.925 1.00 0.00 C ATOM 40 CD1 TYR A 3 0.040 -0.701 7.137 1.00 0.00 C ATOM 41 CD2 TYR A 3 1.356 0.815 5.840 1.00 0.00 C ATOM 42 CE1 TYR A 3 0.792 -0.347 8.313 1.00 0.00 C ATOM 43 CE2 TYR A 3 2.108 1.169 7.016 1.00 0.00 C ATOM 44 CZ TYR A 3 1.789 0.570 8.194 1.00 0.00 C ATOM 45 OH TYR A 3 2.499 0.904 9.305 1.00 0.00 O ATOM 0 H TYR A 3 1.916 -1.646 4.147 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.871 -2.637 4.517 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.249 0.236 3.889 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.525 -0.413 4.900 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.757 -1.427 7.204 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.589 1.276 4.891 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.569 -0.800 9.268 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.907 1.894 6.963 1.00 0.00 H new ATOM 0 HH TYR A 3 3.179 1.569 9.071 1.00 0.00 H new ATOM 55 N TRP A 4 -0.276 -3.078 2.050 1.00 0.00 N ATOM 56 CA TRP A 4 -0.363 -3.218 0.607 1.00 0.00 C ATOM 57 C TRP A 4 -1.384 -2.201 0.094 1.00 0.00 C ATOM 58 O TRP A 4 -1.039 -1.301 -0.671 1.00 0.00 O ATOM 59 CB TRP A 4 -0.705 -4.657 0.216 1.00 0.00 C ATOM 60 CG TRP A 4 0.407 -5.375 -0.551 1.00 0.00 C ATOM 61 CD1 TRP A 4 1.624 -4.910 -0.868 1.00 0.00 C ATOM 62 CD2 TRP A 4 0.356 -6.713 -1.089 1.00 0.00 C ATOM 63 NE1 TRP A 4 2.357 -5.847 -1.567 1.00 0.00 N ATOM 64 CE2 TRP A 4 1.562 -6.978 -1.706 1.00 0.00 C ATOM 65 CE3 TRP A 4 -0.675 -7.669 -1.054 1.00 0.00 C ATOM 66 CZ2 TRP A 4 1.850 -8.196 -2.335 1.00 0.00 C ATOM 67 CZ3 TRP A 4 -0.371 -8.880 -1.688 1.00 0.00 C ATOM 68 CH2 TRP A 4 0.837 -9.162 -2.313 1.00 0.00 C ATOM 0 H TRP A 4 -0.230 -3.959 2.562 1.00 0.00 H new ATOM 0 HA TRP A 4 0.600 -3.010 0.141 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.934 -5.223 1.119 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.608 -4.652 -0.394 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.985 -3.926 -0.609 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.308 -5.731 -1.917 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.626 -7.484 -0.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 2.802 -8.380 -2.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -1.129 -9.649 -1.691 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.994 -10.123 -2.780 1.00 0.00 H new ATOM 79 N LEU A 5 -2.621 -2.377 0.535 1.00 0.00 N ATOM 80 CA LEU A 5 -3.694 -1.485 0.130 1.00 0.00 C ATOM 81 C LEU A 5 -3.915 -1.613 -1.379 1.00 0.00 C ATOM 82 O LEU A 5 -4.411 -2.634 -1.853 1.00 0.00 O ATOM 83 CB LEU A 5 -3.405 -0.055 0.590 1.00 0.00 C ATOM 84 CG LEU A 5 -4.503 0.974 0.312 1.00 0.00 C ATOM 85 CD1 LEU A 5 -5.708 0.750 1.227 1.00 0.00 C ATOM 86 CD2 LEU A 5 -3.958 2.399 0.419 1.00 0.00 C ATOM 0 H LEU A 5 -2.904 -3.124 1.169 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.628 -1.768 0.615 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.213 -0.071 1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.488 0.282 0.107 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.848 0.838 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.474 1.494 1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.113 -0.248 1.058 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.397 0.843 2.268 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.758 3.111 0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.569 2.565 1.424 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.157 2.538 -0.307 1.00 0.00 H new ATOM 98 N ALA A 6 -3.536 -0.562 -2.091 1.00 0.00 N ATOM 99 CA ALA A 6 -3.687 -0.543 -3.536 1.00 0.00 C ATOM 100 C ALA A 6 -5.112 -0.115 -3.890 1.00 0.00 C ATOM 101 O ALA A 6 -6.011 -0.950 -3.981 1.00 0.00 O ATOM 102 CB ALA A 6 -3.334 -1.919 -4.104 1.00 0.00 C ATOM 0 H ALA A 6 -3.125 0.283 -1.694 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.005 0.180 -3.984 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.447 -1.905 -5.188 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.303 -2.164 -3.850 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.000 -2.670 -3.679 1.00 0.00 H new ATOM 108 N HIS A 7 -5.275 1.186 -4.081 1.00 0.00 N ATOM 109 CA HIS A 7 -6.575 1.736 -4.424 1.00 0.00 C ATOM 110 C HIS A 7 -6.393 3.063 -5.163 1.00 0.00 C ATOM 111 O HIS A 7 -6.767 3.185 -6.329 1.00 0.00 O ATOM 112 CB HIS A 7 -7.455 1.866 -3.179 1.00 0.00 C ATOM 113 CG HIS A 7 -7.846 3.287 -2.849 1.00 0.00 C ATOM 114 ND1 HIS A 7 -8.988 3.886 -3.350 1.00 0.00 N ATOM 115 CD2 HIS A 7 -7.235 4.220 -2.064 1.00 0.00 C ATOM 116 CE1 HIS A 7 -9.052 5.124 -2.882 1.00 0.00 C ATOM 117 NE2 HIS A 7 -7.964 5.329 -2.086 1.00 0.00 N ATOM 0 H HIS A 7 -4.527 1.876 -4.005 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.096 1.055 -5.097 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.360 1.275 -3.323 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -6.927 1.438 -2.327 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -9.666 3.449 -3.974 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.314 4.080 -1.517 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.829 5.844 -3.094 1.00 0.00 H new ATOM 126 N ALA A 8 -5.819 4.024 -4.455 1.00 0.00 N ATOM 127 CA ALA A 8 -5.583 5.338 -5.029 1.00 0.00 C ATOM 128 C ALA A 8 -4.873 6.219 -4.000 1.00 0.00 C ATOM 129 O ALA A 8 -3.660 6.118 -3.823 1.00 0.00 O ATOM 130 CB ALA A 8 -6.912 5.939 -5.493 1.00 0.00 C ATOM 0 H ALA A 8 -5.510 3.919 -3.489 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.936 5.264 -5.903 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.735 6.925 -5.924 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.362 5.290 -6.244 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.587 6.031 -4.642 1.00 0.00 H new ATOM 136 N LYS A 9 -5.658 7.064 -3.349 1.00 0.00 N ATOM 137 CA LYS A 9 -5.119 7.963 -2.342 1.00 0.00 C ATOM 138 C LYS A 9 -3.708 8.391 -2.750 1.00 0.00 C ATOM 139 O LYS A 9 -2.764 8.250 -1.974 1.00 0.00 O ATOM 140 CB LYS A 9 -5.190 7.319 -0.956 1.00 0.00 C ATOM 141 CG LYS A 9 -4.769 8.310 0.131 1.00 0.00 C ATOM 142 CD LYS A 9 -5.934 9.221 0.524 1.00 0.00 C ATOM 143 CE LYS A 9 -5.781 10.608 -0.104 1.00 0.00 C ATOM 144 NZ LYS A 9 -6.932 10.908 -0.984 1.00 0.00 N ATOM 0 H LYS A 9 -6.664 7.146 -3.499 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.721 8.869 -2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.205 6.972 -0.764 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.543 6.443 -0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.417 7.766 1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.935 8.914 -0.226 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.875 8.774 0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.979 9.312 1.609 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.708 11.362 0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.855 10.654 -0.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.626 11.537 -1.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.301 10.023 -1.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.679 11.375 -0.431 1.00 0.00 H new ATOM 158 N ALA A 10 -3.608 8.904 -3.967 1.00 0.00 N ATOM 159 CA ALA A 10 -2.328 9.353 -4.487 1.00 0.00 C ATOM 160 C ALA A 10 -1.463 8.136 -4.822 1.00 0.00 C ATOM 161 O ALA A 10 -0.352 8.000 -4.311 1.00 0.00 O ATOM 162 CB ALA A 10 -1.660 10.281 -3.470 1.00 0.00 C ATOM 0 H ALA A 10 -4.393 9.019 -4.608 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.466 9.923 -5.406 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.700 10.618 -3.861 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.301 11.144 -3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.503 9.743 -2.535 1.00 0.00 H new ATOM 168 N GLY A 11 -2.005 7.283 -5.678 1.00 0.00 N ATOM 169 CA GLY A 11 -1.296 6.082 -6.087 1.00 0.00 C ATOM 170 C GLY A 11 -0.639 5.398 -4.887 1.00 0.00 C ATOM 171 O GLY A 11 0.516 4.981 -4.961 1.00 0.00 O ATOM 0 H GLY A 11 -2.926 7.399 -6.100 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.989 5.392 -6.569 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.536 6.338 -6.825 1.00 0.00 H new ATOM 175 N TYR A 12 -1.403 5.303 -3.809 1.00 0.00 N ATOM 176 CA TYR A 12 -0.909 4.676 -2.594 1.00 0.00 C ATOM 177 C TYR A 12 -0.451 3.242 -2.864 1.00 0.00 C ATOM 178 O TYR A 12 0.301 2.667 -2.078 1.00 0.00 O ATOM 179 CB TYR A 12 -2.091 4.647 -1.624 1.00 0.00 C ATOM 180 CG TYR A 12 -1.698 4.369 -0.172 1.00 0.00 C ATOM 181 CD1 TYR A 12 -1.269 3.111 0.198 1.00 0.00 C ATOM 182 CD2 TYR A 12 -1.772 5.377 0.768 1.00 0.00 C ATOM 183 CE1 TYR A 12 -0.899 2.849 1.565 1.00 0.00 C ATOM 184 CE2 TYR A 12 -1.401 5.116 2.135 1.00 0.00 C ATOM 185 CZ TYR A 12 -0.983 3.865 2.466 1.00 0.00 C ATOM 186 OH TYR A 12 -0.633 3.618 3.757 1.00 0.00 O ATOM 0 H TYR A 12 -2.361 5.650 -3.751 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.056 5.227 -2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.611 5.604 -1.672 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -2.797 3.884 -1.951 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.211 2.322 -0.538 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.108 6.362 0.478 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.563 1.868 1.868 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.454 5.896 2.880 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.742 4.435 4.287 1.00 0.00 H new ATOM 196 N ILE A 13 -0.923 2.704 -3.979 1.00 0.00 N ATOM 197 CA ILE A 13 -0.572 1.347 -4.363 1.00 0.00 C ATOM 198 C ILE A 13 0.945 1.172 -4.268 1.00 0.00 C ATOM 199 O ILE A 13 1.701 1.933 -4.869 1.00 0.00 O ATOM 200 CB ILE A 13 -1.143 1.016 -5.743 1.00 0.00 C ATOM 201 CG1 ILE A 13 -0.565 -0.298 -6.275 1.00 0.00 C ATOM 202 CG2 ILE A 13 -0.927 2.174 -6.719 1.00 0.00 C ATOM 203 CD1 ILE A 13 0.882 -0.113 -6.736 1.00 0.00 C ATOM 0 H ILE A 13 -1.546 3.183 -4.629 1.00 0.00 H new ATOM 0 HA ILE A 13 -1.021 0.629 -3.677 1.00 0.00 H new ATOM 0 HB ILE A 13 -2.219 0.877 -5.642 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.608 -1.060 -5.497 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.172 -0.657 -7.106 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.342 1.912 -7.692 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.425 3.067 -6.340 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.140 2.370 -6.821 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.269 -1.061 -7.109 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.918 0.632 -7.531 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.491 0.222 -5.897 1.00 0.00 H new ATOM 215 N VAL A 14 1.346 0.163 -3.507 1.00 0.00 N ATOM 216 CA VAL A 14 2.759 -0.122 -3.325 1.00 0.00 C ATOM 217 C VAL A 14 3.004 -1.617 -3.538 1.00 0.00 C ATOM 218 O VAL A 14 2.202 -2.297 -4.176 1.00 0.00 O ATOM 219 CB VAL A 14 3.219 0.370 -1.952 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.967 -0.689 -0.877 1.00 0.00 C ATOM 221 CG2 VAL A 14 4.693 0.781 -1.982 1.00 0.00 C ATOM 0 H VAL A 14 0.716 -0.467 -3.010 1.00 0.00 H new ATOM 0 HA VAL A 14 3.356 0.414 -4.063 1.00 0.00 H new ATOM 0 HB VAL A 14 2.630 1.252 -1.698 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.303 -0.314 0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.901 -0.912 -0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.517 -1.597 -1.125 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.994 1.127 -0.993 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.304 -0.075 -2.269 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.832 1.584 -2.705 1.00 0.00 H new ATOM 231 N HIS A 15 4.116 -2.085 -2.990 1.00 0.00 N ATOM 232 CA HIS A 15 4.477 -3.488 -3.111 1.00 0.00 C ATOM 233 C HIS A 15 5.533 -3.839 -2.061 1.00 0.00 C ATOM 234 O HIS A 15 6.585 -4.382 -2.391 1.00 0.00 O ATOM 235 CB HIS A 15 4.929 -3.811 -4.537 1.00 0.00 C ATOM 236 CG HIS A 15 3.810 -3.816 -5.550 1.00 0.00 C ATOM 237 ND1 HIS A 15 3.893 -3.155 -6.763 1.00 0.00 N ATOM 238 CD2 HIS A 15 2.582 -4.409 -5.518 1.00 0.00 C ATOM 239 CE1 HIS A 15 2.761 -3.347 -7.423 1.00 0.00 C ATOM 240 NE2 HIS A 15 1.949 -4.124 -6.650 1.00 0.00 N ATOM 0 H HIS A 15 4.779 -1.518 -2.461 1.00 0.00 H new ATOM 0 HA HIS A 15 3.603 -4.110 -2.919 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.679 -3.082 -4.843 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.413 -4.787 -4.541 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.191 -5.009 -4.709 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.523 -2.957 -8.401 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.010 -4.435 -6.900 1.00 0.00 H new ATOM 249 N TRP A 16 5.214 -3.513 -0.817 1.00 0.00 N ATOM 250 CA TRP A 16 6.121 -3.787 0.285 1.00 0.00 C ATOM 251 C TRP A 16 6.015 -5.275 0.626 1.00 0.00 C ATOM 252 O TRP A 16 5.575 -6.075 -0.199 1.00 0.00 O ATOM 253 CB TRP A 16 5.825 -2.878 1.479 1.00 0.00 C ATOM 254 CG TRP A 16 5.847 -1.385 1.144 1.00 0.00 C ATOM 255 CD1 TRP A 16 4.891 -0.474 1.373 1.00 0.00 C ATOM 256 CD2 TRP A 16 6.922 -0.662 0.508 1.00 0.00 C ATOM 257 NE1 TRP A 16 5.269 0.778 0.932 1.00 0.00 N ATOM 258 CE2 TRP A 16 6.544 0.660 0.389 1.00 0.00 C ATOM 259 CE3 TRP A 16 8.172 -1.110 0.047 1.00 0.00 C ATOM 260 CZ2 TRP A 16 7.358 1.642 -0.187 1.00 0.00 C ATOM 261 CZ3 TRP A 16 8.975 -0.117 -0.526 1.00 0.00 C ATOM 262 CH2 TRP A 16 8.608 1.218 -0.653 1.00 0.00 C ATOM 0 H TRP A 16 4.340 -3.062 -0.548 1.00 0.00 H new ATOM 0 HA TRP A 16 7.150 -3.567 0.001 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.846 -3.135 1.884 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.556 -3.075 2.263 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.944 -0.692 1.844 1.00 0.00 H new ATOM 0 HE1 TRP A 16 4.715 1.632 0.993 1.00 0.00 H new ATOM 0 HE3 TRP A 16 8.488 -2.140 0.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.039 2.671 -0.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.947 -0.408 -0.895 1.00 0.00 H new ATOM 0 HH2 TRP A 16 9.285 1.925 -1.109 1.00 0.00 H new ATOM 273 N THR A 17 6.426 -5.601 1.842 1.00 0.00 N ATOM 274 CA THR A 17 6.383 -6.979 2.302 1.00 0.00 C ATOM 275 C THR A 17 6.010 -7.034 3.785 1.00 0.00 C ATOM 276 O THR A 17 6.709 -6.472 4.626 1.00 0.00 O ATOM 277 CB THR A 17 7.735 -7.624 1.992 1.00 0.00 C ATOM 278 OG1 THR A 17 8.665 -6.870 2.765 1.00 0.00 O ATOM 279 CG2 THR A 17 8.177 -7.390 0.546 1.00 0.00 C ATOM 0 H THR A 17 6.790 -4.935 2.523 1.00 0.00 H new ATOM 0 HA THR A 17 5.610 -7.545 1.783 1.00 0.00 H new ATOM 0 HB THR A 17 7.679 -8.695 2.186 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.253 -6.618 3.618 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.142 -7.868 0.379 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.439 -7.815 -0.134 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.266 -6.319 0.361 1.00 0.00 H new ATOM 287 N ALA A 18 4.908 -7.717 4.060 1.00 0.00 N ATOM 288 CA ALA A 18 4.433 -7.854 5.426 1.00 0.00 C ATOM 289 C ALA A 18 5.628 -8.070 6.357 1.00 0.00 C ATOM 290 O ALA A 18 5.592 -7.672 7.521 1.00 0.00 O ATOM 291 CB ALA A 18 3.420 -8.997 5.503 1.00 0.00 C ATOM 0 H ALA A 18 4.330 -8.182 3.359 1.00 0.00 H new ATOM 0 HA ALA A 18 3.924 -6.946 5.748 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.064 -9.099 6.528 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.577 -8.781 4.846 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.896 -9.926 5.190 1.00 0.00 H new TER 297 ALA A 18