USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 128:sc= 0.0901 (180deg=-0.276) USER MOD Single : A 5 MET CE :methyl 147:sc= 0 (180deg=-0.0518) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.541 USER MOD Single : A 23 SER OG : rot 38:sc= 0.8 USER MOD Single : A 25 HIS : no HE2:sc= -0.165 X(o=-0.17,f=-0.61) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 1.12 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.502 -8.283 -10.098 1.00 0.00 N ATOM 2 CA MET A 1 -7.829 -9.326 -9.256 1.00 0.00 C ATOM 3 C MET A 1 -8.637 -9.588 -7.972 1.00 0.00 C ATOM 4 O MET A 1 -9.702 -9.026 -7.781 1.00 0.00 O ATOM 5 CB MET A 1 -6.421 -8.785 -8.942 1.00 0.00 C ATOM 6 CG MET A 1 -6.489 -7.562 -8.016 1.00 0.00 C ATOM 7 SD MET A 1 -4.809 -7.049 -7.578 1.00 0.00 S ATOM 8 CE MET A 1 -4.546 -5.904 -8.954 1.00 0.00 C ATOM 0 H1 MET A 1 -7.818 -7.537 -10.339 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.860 -8.720 -10.971 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.295 -7.867 -9.568 1.00 0.00 H new ATOM 0 HA MET A 1 -7.764 -10.282 -9.776 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.825 -9.567 -8.472 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.917 -8.514 -9.870 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.013 -6.745 -8.512 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.054 -7.804 -7.116 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.551 -5.465 -8.877 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.633 -6.443 -9.897 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.295 -5.113 -8.917 1.00 0.00 H new ATOM 20 N ASP A 2 -8.139 -10.433 -7.097 1.00 0.00 N ATOM 21 CA ASP A 2 -8.872 -10.733 -5.824 1.00 0.00 C ATOM 22 C ASP A 2 -8.652 -9.612 -4.796 1.00 0.00 C ATOM 23 O ASP A 2 -7.725 -8.829 -4.912 1.00 0.00 O ATOM 24 CB ASP A 2 -8.311 -12.076 -5.323 1.00 0.00 C ATOM 25 CG ASP A 2 -6.951 -11.882 -4.637 1.00 0.00 C ATOM 26 OD1 ASP A 2 -5.965 -11.759 -5.347 1.00 0.00 O ATOM 27 OD2 ASP A 2 -6.921 -11.859 -3.416 1.00 0.00 O ATOM 0 H ASP A 2 -7.255 -10.928 -7.211 1.00 0.00 H new ATOM 0 HA ASP A 2 -9.949 -10.795 -5.981 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -9.014 -12.530 -4.624 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -8.205 -12.765 -6.161 1.00 0.00 H new ATOM 32 N ARG A 3 -9.504 -9.542 -3.794 1.00 0.00 N ATOM 33 CA ARG A 3 -9.393 -8.491 -2.725 1.00 0.00 C ATOM 34 C ARG A 3 -9.290 -7.077 -3.332 1.00 0.00 C ATOM 35 O ARG A 3 -8.444 -6.287 -2.948 1.00 0.00 O ATOM 36 CB ARG A 3 -8.135 -8.857 -1.928 1.00 0.00 C ATOM 37 CG ARG A 3 -8.168 -8.168 -0.560 1.00 0.00 C ATOM 38 CD ARG A 3 -6.804 -8.321 0.119 1.00 0.00 C ATOM 39 NE ARG A 3 -6.814 -9.694 0.698 1.00 0.00 N ATOM 40 CZ ARG A 3 -6.759 -9.858 1.991 1.00 0.00 C ATOM 41 NH1 ARG A 3 -7.864 -9.857 2.692 1.00 0.00 N ATOM 42 NH2 ARG A 3 -5.601 -10.021 2.576 1.00 0.00 N ATOM 0 H ARG A 3 -10.288 -10.183 -3.671 1.00 0.00 H new ATOM 0 HA ARG A 3 -10.278 -8.468 -2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.076 -9.938 -1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.244 -8.553 -2.477 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.412 -7.112 -0.678 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.948 -8.607 0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.991 -8.200 -0.597 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.662 -7.567 0.893 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.864 -10.506 0.083 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.763 -9.728 2.227 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.827 -9.985 3.703 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.745 -10.020 2.022 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.554 -10.150 3.587 1.00 0.00 H new ATOM 56 N GLU A 4 -10.150 -6.757 -4.269 1.00 0.00 N ATOM 57 CA GLU A 4 -10.120 -5.401 -4.905 1.00 0.00 C ATOM 58 C GLU A 4 -10.981 -4.424 -4.091 1.00 0.00 C ATOM 59 O GLU A 4 -10.616 -3.276 -3.909 1.00 0.00 O ATOM 60 CB GLU A 4 -10.690 -5.604 -6.312 1.00 0.00 C ATOM 61 CG GLU A 4 -10.543 -4.313 -7.125 1.00 0.00 C ATOM 62 CD GLU A 4 -11.912 -3.876 -7.650 1.00 0.00 C ATOM 63 OE1 GLU A 4 -12.678 -3.334 -6.872 1.00 0.00 O ATOM 64 OE2 GLU A 4 -12.170 -4.094 -8.822 1.00 0.00 O ATOM 0 H GLU A 4 -10.876 -7.380 -4.623 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.116 -4.978 -4.943 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.168 -6.420 -6.811 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.741 -5.888 -6.251 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.113 -3.527 -6.504 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.857 -4.472 -7.957 1.00 0.00 H new ATOM 71 N MET A 5 -12.114 -4.876 -3.602 1.00 0.00 N ATOM 72 CA MET A 5 -13.011 -3.996 -2.794 1.00 0.00 C ATOM 73 C MET A 5 -12.953 -4.376 -1.301 1.00 0.00 C ATOM 74 O MET A 5 -13.290 -3.569 -0.455 1.00 0.00 O ATOM 75 CB MET A 5 -14.416 -4.220 -3.361 1.00 0.00 C ATOM 76 CG MET A 5 -15.262 -2.959 -3.156 1.00 0.00 C ATOM 77 SD MET A 5 -16.657 -2.972 -4.312 1.00 0.00 S ATOM 78 CE MET A 5 -15.811 -2.202 -5.716 1.00 0.00 C ATOM 0 H MET A 5 -12.456 -5.828 -3.732 1.00 0.00 H new ATOM 0 HA MET A 5 -12.713 -2.949 -2.855 1.00 0.00 H new ATOM 0 HB2 MET A 5 -14.356 -4.461 -4.422 1.00 0.00 H new ATOM 0 HB3 MET A 5 -14.887 -5.070 -2.867 1.00 0.00 H new ATOM 0 HG2 MET A 5 -15.627 -2.916 -2.130 1.00 0.00 H new ATOM 0 HG3 MET A 5 -14.652 -2.070 -3.315 1.00 0.00 H new ATOM 0 HE1 MET A 5 -16.208 -2.608 -6.647 1.00 0.00 H new ATOM 0 HE2 MET A 5 -15.973 -1.124 -5.692 1.00 0.00 H new ATOM 0 HE3 MET A 5 -14.743 -2.410 -5.656 1.00 0.00 H new ATOM 88 N ALA A 6 -12.534 -5.582 -0.967 1.00 0.00 N ATOM 89 CA ALA A 6 -12.460 -5.999 0.474 1.00 0.00 C ATOM 90 C ALA A 6 -11.393 -5.184 1.222 1.00 0.00 C ATOM 91 O ALA A 6 -11.663 -4.631 2.272 1.00 0.00 O ATOM 92 CB ALA A 6 -12.094 -7.488 0.462 1.00 0.00 C ATOM 0 H ALA A 6 -12.240 -6.295 -1.635 1.00 0.00 H new ATOM 0 HA ALA A 6 -13.405 -5.824 0.988 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.024 -7.854 1.486 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.863 -8.047 -0.072 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.135 -7.623 -0.037 1.00 0.00 H new ATOM 98 N ALA A 7 -10.193 -5.106 0.688 1.00 0.00 N ATOM 99 CA ALA A 7 -9.105 -4.327 1.359 1.00 0.00 C ATOM 100 C ALA A 7 -8.597 -3.226 0.415 1.00 0.00 C ATOM 101 O ALA A 7 -7.527 -3.321 -0.160 1.00 0.00 O ATOM 102 CB ALA A 7 -8.011 -5.352 1.666 1.00 0.00 C ATOM 0 H ALA A 7 -9.922 -5.552 -0.188 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.441 -3.828 2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.176 -4.856 2.160 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.411 -6.127 2.320 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.665 -5.805 0.737 1.00 0.00 H new ATOM 108 N SER A 8 -9.374 -2.185 0.257 1.00 0.00 N ATOM 109 CA SER A 8 -8.981 -1.052 -0.646 1.00 0.00 C ATOM 110 C SER A 8 -8.927 0.286 0.118 1.00 0.00 C ATOM 111 O SER A 8 -9.097 1.342 -0.467 1.00 0.00 O ATOM 112 CB SER A 8 -10.071 -1.023 -1.721 1.00 0.00 C ATOM 113 OG SER A 8 -11.337 -0.812 -1.102 1.00 0.00 O ATOM 0 H SER A 8 -10.276 -2.067 0.719 1.00 0.00 H new ATOM 0 HA SER A 8 -7.985 -1.192 -1.065 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.868 -0.229 -2.440 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.076 -1.961 -2.275 1.00 0.00 H new ATOM 0 HG SER A 8 -12.037 -0.791 -1.788 1.00 0.00 H new ATOM 119 N ALA A 9 -8.690 0.251 1.411 1.00 0.00 N ATOM 120 CA ALA A 9 -8.625 1.513 2.209 1.00 0.00 C ATOM 121 C ALA A 9 -7.477 1.436 3.220 1.00 0.00 C ATOM 122 O ALA A 9 -6.559 2.232 3.173 1.00 0.00 O ATOM 123 CB ALA A 9 -9.982 1.615 2.915 1.00 0.00 C ATOM 0 H ALA A 9 -8.539 -0.604 1.947 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.436 2.389 1.589 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.009 2.520 3.522 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.777 1.653 2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.126 0.744 3.555 1.00 0.00 H new ATOM 129 N GLY A 10 -7.520 0.486 4.126 1.00 0.00 N ATOM 130 CA GLY A 10 -6.434 0.346 5.146 1.00 0.00 C ATOM 131 C GLY A 10 -5.508 -0.818 4.769 1.00 0.00 C ATOM 132 O GLY A 10 -4.300 -0.699 4.857 1.00 0.00 O ATOM 0 H GLY A 10 -8.268 -0.203 4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.861 1.271 5.209 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.868 0.172 6.130 1.00 0.00 H new ATOM 136 N GLY A 11 -6.070 -1.934 4.355 1.00 0.00 N ATOM 137 CA GLY A 11 -5.250 -3.126 3.967 1.00 0.00 C ATOM 138 C GLY A 11 -4.291 -2.780 2.822 1.00 0.00 C ATOM 139 O GLY A 11 -3.119 -3.099 2.889 1.00 0.00 O ATOM 0 H GLY A 11 -7.078 -2.068 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.682 -3.478 4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.907 -3.941 3.663 1.00 0.00 H new ATOM 143 N ALA A 12 -4.777 -2.135 1.781 1.00 0.00 N ATOM 144 CA ALA A 12 -3.891 -1.762 0.625 1.00 0.00 C ATOM 145 C ALA A 12 -2.753 -0.845 1.102 1.00 0.00 C ATOM 146 O ALA A 12 -1.602 -1.052 0.758 1.00 0.00 O ATOM 147 CB ALA A 12 -4.796 -1.030 -0.372 1.00 0.00 C ATOM 0 H ALA A 12 -5.752 -1.851 1.683 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.425 -2.637 0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.211 -0.729 -1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.601 -1.694 -0.688 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.220 -0.146 0.103 1.00 0.00 H new ATOM 153 N VAL A 13 -3.072 0.155 1.897 1.00 0.00 N ATOM 154 CA VAL A 13 -2.020 1.093 2.417 1.00 0.00 C ATOM 155 C VAL A 13 -1.008 0.304 3.268 1.00 0.00 C ATOM 156 O VAL A 13 0.182 0.551 3.202 1.00 0.00 O ATOM 157 CB VAL A 13 -2.771 2.141 3.261 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.777 3.086 3.946 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.690 2.973 2.357 1.00 0.00 C ATOM 0 H VAL A 13 -4.021 0.362 2.209 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.458 1.577 1.618 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.358 1.618 4.016 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.322 3.821 4.538 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.118 2.511 4.597 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.182 3.599 3.190 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.219 3.713 2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.093 3.481 1.600 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.412 2.317 1.870 1.00 0.00 H new ATOM 169 N PHE A 14 -1.479 -0.643 4.053 1.00 0.00 N ATOM 170 CA PHE A 14 -0.563 -1.468 4.907 1.00 0.00 C ATOM 171 C PHE A 14 0.384 -2.299 4.023 1.00 0.00 C ATOM 172 O PHE A 14 1.568 -2.383 4.297 1.00 0.00 O ATOM 173 CB PHE A 14 -1.482 -2.379 5.731 1.00 0.00 C ATOM 174 CG PHE A 14 -0.738 -2.913 6.934 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.006 -4.103 6.836 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.780 -2.217 8.149 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.683 -4.596 7.949 1.00 0.00 C ATOM 178 CE2 PHE A 14 -0.092 -2.712 9.264 1.00 0.00 C ATOM 179 CZ PHE A 14 0.640 -3.902 9.164 1.00 0.00 C ATOM 0 H PHE A 14 -2.468 -0.879 4.137 1.00 0.00 H new ATOM 0 HA PHE A 14 0.066 -0.851 5.549 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.363 -1.824 6.055 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.835 -3.206 5.115 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.027 -4.641 5.900 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.343 -1.299 8.226 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.249 -5.513 7.871 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.126 -2.176 10.201 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.171 -4.284 10.024 1.00 0.00 H new ATOM 189 N VAL A 15 -0.131 -2.902 2.969 1.00 0.00 N ATOM 190 CA VAL A 15 0.730 -3.726 2.052 1.00 0.00 C ATOM 191 C VAL A 15 1.824 -2.834 1.439 1.00 0.00 C ATOM 192 O VAL A 15 2.973 -3.230 1.349 1.00 0.00 O ATOM 193 CB VAL A 15 -0.218 -4.281 0.970 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.578 -5.045 -0.094 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.234 -5.239 1.606 1.00 0.00 C ATOM 0 H VAL A 15 -1.115 -2.857 2.705 1.00 0.00 H new ATOM 0 HA VAL A 15 1.235 -4.540 2.572 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.737 -3.442 0.506 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.104 -5.431 -0.851 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.297 -4.373 -0.562 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.108 -5.875 0.374 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.900 -5.627 0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.706 -6.067 2.080 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.818 -4.705 2.355 1.00 0.00 H new ATOM 205 N GLY A 16 1.469 -1.633 1.030 1.00 0.00 N ATOM 206 CA GLY A 16 2.471 -0.696 0.433 1.00 0.00 C ATOM 207 C GLY A 16 3.526 -0.336 1.487 1.00 0.00 C ATOM 208 O GLY A 16 4.701 -0.252 1.180 1.00 0.00 O ATOM 0 H GLY A 16 0.520 -1.264 1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.948 -1.159 -0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.974 0.207 0.077 1.00 0.00 H new ATOM 212 N LEU A 17 3.108 -0.133 2.722 1.00 0.00 N ATOM 213 CA LEU A 17 4.071 0.215 3.821 1.00 0.00 C ATOM 214 C LEU A 17 5.044 -0.949 4.063 1.00 0.00 C ATOM 215 O LEU A 17 6.231 -0.732 4.235 1.00 0.00 O ATOM 216 CB LEU A 17 3.219 0.466 5.073 1.00 0.00 C ATOM 217 CG LEU A 17 3.302 1.942 5.475 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.980 2.642 5.151 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.573 2.044 6.978 1.00 0.00 C ATOM 0 H LEU A 17 2.133 -0.195 3.015 1.00 0.00 H new ATOM 0 HA LEU A 17 4.668 1.091 3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.182 0.191 4.879 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.567 -0.163 5.892 1.00 0.00 H new ATOM 0 HG LEU A 17 4.110 2.421 4.921 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.044 3.691 5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.783 2.570 4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.170 2.163 5.702 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.633 3.093 7.267 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.764 1.562 7.527 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.516 1.549 7.212 1.00 0.00 H new ATOM 231 N VAL A 18 4.553 -2.173 4.068 1.00 0.00 N ATOM 232 CA VAL A 18 5.451 -3.358 4.289 1.00 0.00 C ATOM 233 C VAL A 18 6.518 -3.393 3.180 1.00 0.00 C ATOM 234 O VAL A 18 7.674 -3.679 3.435 1.00 0.00 O ATOM 235 CB VAL A 18 4.538 -4.599 4.237 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.377 -5.882 4.204 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.640 -4.633 5.479 1.00 0.00 C ATOM 0 H VAL A 18 3.569 -2.401 3.928 1.00 0.00 H new ATOM 0 HA VAL A 18 5.977 -3.316 5.243 1.00 0.00 H new ATOM 0 HB VAL A 18 3.930 -4.540 3.334 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.716 -6.748 4.167 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.016 -5.876 3.321 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.996 -5.935 5.100 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.996 -5.512 5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.259 -4.678 6.375 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.025 -3.734 5.508 1.00 0.00 H new ATOM 247 N LEU A 19 6.127 -3.091 1.960 1.00 0.00 N ATOM 248 CA LEU A 19 7.095 -3.084 0.816 1.00 0.00 C ATOM 249 C LEU A 19 8.090 -1.927 0.994 1.00 0.00 C ATOM 250 O LEU A 19 9.283 -2.100 0.822 1.00 0.00 O ATOM 251 CB LEU A 19 6.247 -2.877 -0.451 1.00 0.00 C ATOM 252 CG LEU A 19 5.972 -4.210 -1.166 1.00 0.00 C ATOM 253 CD1 LEU A 19 7.288 -4.859 -1.608 1.00 0.00 C ATOM 254 CD2 LEU A 19 5.218 -5.166 -0.233 1.00 0.00 C ATOM 0 H LEU A 19 5.169 -2.847 1.708 1.00 0.00 H new ATOM 0 HA LEU A 19 7.670 -4.008 0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.302 -2.403 -0.185 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.764 -2.198 -1.130 1.00 0.00 H new ATOM 0 HG LEU A 19 5.360 -4.009 -2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.077 -5.802 -2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.812 -4.191 -2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 19 7.912 -5.047 -0.735 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.029 -6.106 -0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.819 -5.356 0.656 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.269 -4.716 0.060 1.00 0.00 H new ATOM 266 N LEU A 20 7.598 -0.754 1.341 1.00 0.00 N ATOM 267 CA LEU A 20 8.489 0.437 1.544 1.00 0.00 C ATOM 268 C LEU A 20 9.517 0.158 2.656 1.00 0.00 C ATOM 269 O LEU A 20 10.674 0.520 2.535 1.00 0.00 O ATOM 270 CB LEU A 20 7.559 1.595 1.944 1.00 0.00 C ATOM 271 CG LEU A 20 7.926 2.864 1.165 1.00 0.00 C ATOM 272 CD1 LEU A 20 6.994 4.005 1.583 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.374 3.266 1.465 1.00 0.00 C ATOM 0 H LEU A 20 6.606 -0.572 1.493 1.00 0.00 H new ATOM 0 HA LEU A 20 9.054 0.673 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.522 1.324 1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.639 1.781 3.015 1.00 0.00 H new ATOM 0 HG LEU A 20 7.820 2.667 0.098 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.254 4.908 1.030 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.962 3.730 1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.102 4.190 2.652 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.624 4.168 0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.485 3.457 2.532 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.044 2.459 1.170 1.00 0.00 H new ATOM 285 N THR A 21 9.101 -0.486 3.726 1.00 0.00 N ATOM 286 CA THR A 21 10.044 -0.803 4.849 1.00 0.00 C ATOM 287 C THR A 21 11.107 -1.805 4.364 1.00 0.00 C ATOM 288 O THR A 21 12.263 -1.707 4.737 1.00 0.00 O ATOM 289 CB THR A 21 9.174 -1.405 5.969 1.00 0.00 C ATOM 290 OG1 THR A 21 8.219 -0.440 6.395 1.00 0.00 O ATOM 291 CG2 THR A 21 10.039 -1.802 7.170 1.00 0.00 C ATOM 0 H THR A 21 8.143 -0.807 3.869 1.00 0.00 H new ATOM 0 HA THR A 21 10.577 0.078 5.206 1.00 0.00 H new ATOM 0 HB THR A 21 8.673 -2.291 5.579 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.473 -0.415 5.760 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.406 -2.225 7.950 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.776 -2.543 6.859 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.551 -0.921 7.556 1.00 0.00 H new ATOM 299 N LEU A 22 10.724 -2.756 3.536 1.00 0.00 N ATOM 300 CA LEU A 22 11.704 -3.766 3.014 1.00 0.00 C ATOM 301 C LEU A 22 12.813 -3.061 2.218 1.00 0.00 C ATOM 302 O LEU A 22 13.976 -3.396 2.348 1.00 0.00 O ATOM 303 CB LEU A 22 10.901 -4.716 2.110 1.00 0.00 C ATOM 304 CG LEU A 22 10.736 -6.096 2.768 1.00 0.00 C ATOM 305 CD1 LEU A 22 12.106 -6.723 3.044 1.00 0.00 C ATOM 306 CD2 LEU A 22 9.961 -5.964 4.086 1.00 0.00 C ATOM 0 H LEU A 22 9.769 -2.874 3.199 1.00 0.00 H new ATOM 0 HA LEU A 22 12.187 -4.314 3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.920 -4.287 1.906 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.407 -4.825 1.151 1.00 0.00 H new ATOM 0 HG LEU A 22 10.180 -6.738 2.085 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.972 -7.699 3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 22 12.648 -6.840 2.106 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.674 -6.077 3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.850 -6.947 4.543 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.506 -5.308 4.765 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.975 -5.543 3.888 1.00 0.00 H new ATOM 318 N SER A 23 12.461 -2.086 1.411 1.00 0.00 N ATOM 319 CA SER A 23 13.494 -1.348 0.616 1.00 0.00 C ATOM 320 C SER A 23 14.227 -0.349 1.530 1.00 0.00 C ATOM 321 O SER A 23 13.680 0.074 2.532 1.00 0.00 O ATOM 322 CB SER A 23 12.754 -0.609 -0.513 1.00 0.00 C ATOM 323 OG SER A 23 11.465 -0.178 -0.082 1.00 0.00 O ATOM 0 H SER A 23 11.502 -1.770 1.269 1.00 0.00 H new ATOM 0 HA SER A 23 14.236 -2.028 0.198 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.340 0.252 -0.835 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.652 -1.266 -1.377 1.00 0.00 H new ATOM 0 HG SER A 23 11.513 0.115 0.852 1.00 0.00 H new ATOM 329 N PRO A 24 15.442 -0.004 1.159 1.00 0.00 N ATOM 330 CA PRO A 24 16.252 0.955 1.968 1.00 0.00 C ATOM 331 C PRO A 24 15.713 2.392 1.825 1.00 0.00 C ATOM 332 O PRO A 24 16.244 3.197 1.079 1.00 0.00 O ATOM 333 CB PRO A 24 17.660 0.805 1.390 1.00 0.00 C ATOM 334 CG PRO A 24 17.462 0.312 -0.006 1.00 0.00 C ATOM 335 CD PRO A 24 16.176 -0.466 -0.030 1.00 0.00 C ATOM 0 HA PRO A 24 16.222 0.752 3.038 1.00 0.00 H new ATOM 0 HB2 PRO A 24 18.193 1.756 1.400 1.00 0.00 H new ATOM 0 HB3 PRO A 24 18.253 0.102 1.975 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.419 1.147 -0.705 1.00 0.00 H new ATOM 0 HG3 PRO A 24 18.297 -0.318 -0.313 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.613 -0.274 -0.943 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.361 -1.539 0.010 1.00 0.00 H new ATOM 343 N HIS A 25 14.658 2.708 2.543 1.00 0.00 N ATOM 344 CA HIS A 25 14.055 4.082 2.478 1.00 0.00 C ATOM 345 C HIS A 25 14.749 5.050 3.452 1.00 0.00 C ATOM 346 O HIS A 25 14.790 6.239 3.198 1.00 0.00 O ATOM 347 CB HIS A 25 12.582 3.896 2.865 1.00 0.00 C ATOM 348 CG HIS A 25 11.825 5.181 2.649 1.00 0.00 C ATOM 349 ND1 HIS A 25 11.193 5.854 3.685 1.00 0.00 N ATOM 350 CD2 HIS A 25 11.592 5.930 1.522 1.00 0.00 C ATOM 351 CE1 HIS A 25 10.619 6.952 3.164 1.00 0.00 C ATOM 352 NE2 HIS A 25 10.831 7.048 1.850 1.00 0.00 N ATOM 0 H HIS A 25 14.184 2.066 3.178 1.00 0.00 H new ATOM 0 HA HIS A 25 14.170 4.517 1.485 1.00 0.00 H new ATOM 0 HB2 HIS A 25 12.139 3.099 2.268 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.508 3.592 3.909 1.00 0.00 H new ATOM 0 HD1 HIS A 25 11.169 5.568 4.664 1.00 0.00 H new ATOM 0 HD2 HIS A 25 11.946 5.688 0.531 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.054 7.670 3.740 1.00 0.00 H new ATOM 360 N TYR A 26 15.282 4.552 4.555 1.00 0.00 N ATOM 361 CA TYR A 26 15.973 5.419 5.570 1.00 0.00 C ATOM 362 C TYR A 26 14.997 6.481 6.100 1.00 0.00 C ATOM 363 O TYR A 26 15.021 7.624 5.679 1.00 0.00 O ATOM 364 CB TYR A 26 17.179 6.065 4.863 1.00 0.00 C ATOM 365 CG TYR A 26 18.194 5.010 4.488 1.00 0.00 C ATOM 366 CD1 TYR A 26 18.960 4.386 5.481 1.00 0.00 C ATOM 367 CD2 TYR A 26 18.371 4.657 3.144 1.00 0.00 C ATOM 368 CE1 TYR A 26 19.900 3.412 5.132 1.00 0.00 C ATOM 369 CE2 TYR A 26 19.312 3.683 2.795 1.00 0.00 C ATOM 370 CZ TYR A 26 20.076 3.060 3.789 1.00 0.00 C ATOM 371 OH TYR A 26 21.004 2.098 3.446 1.00 0.00 O ATOM 0 H TYR A 26 15.264 3.561 4.795 1.00 0.00 H new ATOM 0 HA TYR A 26 16.312 4.839 6.428 1.00 0.00 H new ATOM 0 HB2 TYR A 26 16.846 6.592 3.969 1.00 0.00 H new ATOM 0 HB3 TYR A 26 17.639 6.806 5.517 1.00 0.00 H new ATOM 0 HD1 TYR A 26 18.824 4.658 6.517 1.00 0.00 H new ATOM 0 HD2 TYR A 26 17.781 5.137 2.377 1.00 0.00 H new ATOM 0 HE1 TYR A 26 20.490 2.931 5.898 1.00 0.00 H new ATOM 0 HE2 TYR A 26 19.449 3.411 1.759 1.00 0.00 H new ATOM 0 HH TYR A 26 21.000 1.971 2.474 1.00 0.00 H new ATOM 381 N LYS A 27 14.138 6.088 7.023 1.00 0.00 N ATOM 382 CA LYS A 27 13.120 7.008 7.633 1.00 0.00 C ATOM 383 C LYS A 27 12.057 7.407 6.591 1.00 0.00 C ATOM 384 O LYS A 27 12.249 8.384 5.881 1.00 0.00 O ATOM 385 CB LYS A 27 13.893 8.221 8.187 1.00 0.00 C ATOM 386 CG LYS A 27 13.251 8.704 9.494 1.00 0.00 C ATOM 387 CD LYS A 27 11.915 9.404 9.210 1.00 0.00 C ATOM 388 CE LYS A 27 12.165 10.771 8.555 1.00 0.00 C ATOM 389 NZ LYS A 27 11.423 10.741 7.259 1.00 0.00 N ATOM 390 OXT LYS A 27 11.055 6.717 6.522 1.00 0.00 O ATOM 0 H LYS A 27 14.103 5.136 7.387 1.00 0.00 H new ATOM 0 HA LYS A 27 12.572 6.524 8.441 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.934 7.949 8.363 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.894 9.027 7.454 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.090 7.857 10.162 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.926 9.390 10.006 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.303 8.784 8.555 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.358 9.533 10.138 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.808 11.581 9.191 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.230 10.938 8.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.635 11.603 6.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.716 9.907 6.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.401 10.692 7.445 1.00 0.00 H new TER 404 LYS A 27