USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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+ 178:sc= 1.18 (180deg=1.17) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= -0.106 USER MOD Single : A 21 THR OG1 : rot 82:sc= 0.321 USER MOD Single : A 23 SER OG : rot 180:sc= -0.18 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.626 1.223 2.728 1.00 0.00 N ATOM 2 CA MET A 1 -18.969 1.205 1.382 1.00 0.00 C ATOM 3 C MET A 1 -18.531 -0.223 1.022 1.00 0.00 C ATOM 4 O MET A 1 -18.703 -1.147 1.799 1.00 0.00 O ATOM 5 CB MET A 1 -17.743 2.126 1.500 1.00 0.00 C ATOM 6 CG MET A 1 -18.151 3.591 1.316 1.00 0.00 C ATOM 7 SD MET A 1 -18.425 4.358 2.935 1.00 0.00 S ATOM 8 CE MET A 1 -16.708 4.821 3.277 1.00 0.00 C ATOM 0 H1 MET A 1 -19.887 2.199 2.974 1.00 0.00 H new ATOM 0 H2 MET A 1 -20.481 0.632 2.705 1.00 0.00 H new ATOM 0 H3 MET A 1 -18.967 0.851 3.441 1.00 0.00 H new ATOM 0 HA MET A 1 -19.649 1.541 0.599 1.00 0.00 H new ATOM 0 HB2 MET A 1 -17.274 1.993 2.475 1.00 0.00 H new ATOM 0 HB3 MET A 1 -17.002 1.852 0.749 1.00 0.00 H new ATOM 0 HG2 MET A 1 -17.373 4.130 0.775 1.00 0.00 H new ATOM 0 HG3 MET A 1 -19.059 3.653 0.715 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.651 5.317 4.246 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.086 3.926 3.291 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.352 5.498 2.501 1.00 0.00 H new ATOM 20 N ASP A 2 -17.967 -0.402 -0.148 1.00 0.00 N ATOM 21 CA ASP A 2 -17.506 -1.760 -0.579 1.00 0.00 C ATOM 22 C ASP A 2 -15.968 -1.839 -0.593 1.00 0.00 C ATOM 23 O ASP A 2 -15.389 -2.599 -1.347 1.00 0.00 O ATOM 24 CB ASP A 2 -18.086 -1.945 -1.985 1.00 0.00 C ATOM 25 CG ASP A 2 -19.581 -2.263 -1.886 1.00 0.00 C ATOM 26 OD1 ASP A 2 -20.366 -1.329 -1.883 1.00 0.00 O ATOM 27 OD2 ASP A 2 -19.914 -3.433 -1.813 1.00 0.00 O ATOM 0 H ASP A 2 -17.805 0.340 -0.828 1.00 0.00 H new ATOM 0 HA ASP A 2 -17.839 -2.543 0.102 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.935 -1.040 -2.574 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -17.566 -2.752 -2.501 1.00 0.00 H new ATOM 32 N ARG A 3 -15.301 -1.062 0.240 1.00 0.00 N ATOM 33 CA ARG A 3 -13.803 -1.086 0.289 1.00 0.00 C ATOM 34 C ARG A 3 -13.304 -0.584 1.658 1.00 0.00 C ATOM 35 O ARG A 3 -12.513 0.338 1.743 1.00 0.00 O ATOM 36 CB ARG A 3 -13.332 -0.181 -0.869 1.00 0.00 C ATOM 37 CG ARG A 3 -13.789 1.275 -0.670 1.00 0.00 C ATOM 38 CD ARG A 3 -12.571 2.209 -0.652 1.00 0.00 C ATOM 39 NE ARG A 3 -12.884 3.258 0.365 1.00 0.00 N ATOM 40 CZ ARG A 3 -11.929 3.746 1.114 1.00 0.00 C ATOM 41 NH1 ARG A 3 -11.469 3.034 2.111 1.00 0.00 N ATOM 42 NH2 ARG A 3 -11.441 4.937 0.858 1.00 0.00 N ATOM 0 H ARG A 3 -15.738 -0.409 0.891 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.401 -2.093 0.175 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.245 -0.216 -0.940 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.725 -0.561 -1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.468 1.565 -1.472 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -14.342 1.367 0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.664 1.665 -0.388 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.402 2.652 -1.633 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.841 3.593 0.475 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.855 2.108 2.298 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.724 3.405 2.702 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.806 5.481 0.076 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.696 5.319 1.441 1.00 0.00 H new ATOM 56 N GLU A 4 -13.765 -1.188 2.731 1.00 0.00 N ATOM 57 CA GLU A 4 -13.330 -0.755 4.100 1.00 0.00 C ATOM 58 C GLU A 4 -12.605 -1.898 4.830 1.00 0.00 C ATOM 59 O GLU A 4 -12.762 -2.084 6.025 1.00 0.00 O ATOM 60 CB GLU A 4 -14.624 -0.372 4.820 1.00 0.00 C ATOM 61 CG GLU A 4 -15.068 1.025 4.375 1.00 0.00 C ATOM 62 CD GLU A 4 -16.502 1.289 4.843 1.00 0.00 C ATOM 63 OE1 GLU A 4 -17.395 0.613 4.358 1.00 0.00 O ATOM 64 OE2 GLU A 4 -16.688 2.162 5.674 1.00 0.00 O ATOM 0 H GLU A 4 -14.426 -1.965 2.717 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.624 0.075 4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -15.404 -1.100 4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.470 -0.389 5.899 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.397 1.778 4.788 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.009 1.106 3.290 1.00 0.00 H new ATOM 71 N MET A 5 -11.808 -2.657 4.111 1.00 0.00 N ATOM 72 CA MET A 5 -11.049 -3.797 4.724 1.00 0.00 C ATOM 73 C MET A 5 -9.961 -4.283 3.752 1.00 0.00 C ATOM 74 O MET A 5 -8.786 -4.215 4.055 1.00 0.00 O ATOM 75 CB MET A 5 -12.083 -4.903 4.987 1.00 0.00 C ATOM 76 CG MET A 5 -12.185 -5.176 6.491 1.00 0.00 C ATOM 77 SD MET A 5 -10.648 -5.932 7.079 1.00 0.00 S ATOM 78 CE MET A 5 -10.871 -5.571 8.838 1.00 0.00 C ATOM 0 H MET A 5 -11.650 -2.532 3.111 1.00 0.00 H new ATOM 0 HA MET A 5 -10.549 -3.504 5.647 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.056 -4.604 4.596 1.00 0.00 H new ATOM 0 HB3 MET A 5 -11.795 -5.814 4.462 1.00 0.00 H new ATOM 0 HG2 MET A 5 -12.373 -4.246 7.027 1.00 0.00 H new ATOM 0 HG3 MET A 5 -13.028 -5.837 6.694 1.00 0.00 H new ATOM 0 HE1 MET A 5 -10.020 -5.957 9.399 1.00 0.00 H new ATOM 0 HE2 MET A 5 -10.941 -4.493 8.982 1.00 0.00 H new ATOM 0 HE3 MET A 5 -11.786 -6.045 9.194 1.00 0.00 H new ATOM 88 N ALA A 6 -10.356 -4.768 2.592 1.00 0.00 N ATOM 89 CA ALA A 6 -9.368 -5.267 1.576 1.00 0.00 C ATOM 90 C ALA A 6 -8.505 -4.119 1.030 1.00 0.00 C ATOM 91 O ALA A 6 -7.358 -4.326 0.683 1.00 0.00 O ATOM 92 CB ALA A 6 -10.205 -5.886 0.452 1.00 0.00 C ATOM 0 H ALA A 6 -11.332 -4.839 2.305 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.681 -5.989 2.017 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.544 -6.271 -0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.806 -6.702 0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.861 -5.127 0.026 1.00 0.00 H new ATOM 98 N ALA A 7 -9.039 -2.918 0.957 1.00 0.00 N ATOM 99 CA ALA A 7 -8.251 -1.755 0.442 1.00 0.00 C ATOM 100 C ALA A 7 -8.756 -0.461 1.093 1.00 0.00 C ATOM 101 O ALA A 7 -9.657 0.195 0.595 1.00 0.00 O ATOM 102 CB ALA A 7 -8.466 -1.739 -1.074 1.00 0.00 C ATOM 0 H ALA A 7 -9.995 -2.696 1.235 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.190 -1.837 0.678 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.913 -0.908 -1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.110 -2.676 -1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.528 -1.622 -1.290 1.00 0.00 H new ATOM 108 N SER A 8 -8.173 -0.103 2.212 1.00 0.00 N ATOM 109 CA SER A 8 -8.590 1.139 2.936 1.00 0.00 C ATOM 110 C SER A 8 -7.467 1.615 3.878 1.00 0.00 C ATOM 111 O SER A 8 -6.678 2.463 3.510 1.00 0.00 O ATOM 112 CB SER A 8 -9.864 0.745 3.700 1.00 0.00 C ATOM 113 OG SER A 8 -10.336 1.860 4.449 1.00 0.00 O ATOM 0 H SER A 8 -7.418 -0.624 2.659 1.00 0.00 H new ATOM 0 HA SER A 8 -8.782 1.975 2.264 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.631 0.413 3.001 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.656 -0.092 4.367 1.00 0.00 H new ATOM 0 HG SER A 8 -11.149 1.608 4.934 1.00 0.00 H new ATOM 119 N ALA A 9 -7.392 1.082 5.079 1.00 0.00 N ATOM 120 CA ALA A 9 -6.328 1.500 6.047 1.00 0.00 C ATOM 121 C ALA A 9 -5.325 0.360 6.275 1.00 0.00 C ATOM 122 O ALA A 9 -4.136 0.595 6.368 1.00 0.00 O ATOM 123 CB ALA A 9 -7.080 1.824 7.340 1.00 0.00 C ATOM 0 H ALA A 9 -8.030 0.368 5.431 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.752 2.351 5.682 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.370 2.140 8.104 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.794 2.626 7.154 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.612 0.937 7.684 1.00 0.00 H new ATOM 129 N GLY A 10 -5.798 -0.864 6.360 1.00 0.00 N ATOM 130 CA GLY A 10 -4.888 -2.028 6.578 1.00 0.00 C ATOM 131 C GLY A 10 -5.020 -3.045 5.433 1.00 0.00 C ATOM 132 O GLY A 10 -4.557 -4.163 5.554 1.00 0.00 O ATOM 0 H GLY A 10 -6.787 -1.104 6.286 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.857 -1.682 6.646 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.126 -2.509 7.527 1.00 0.00 H new ATOM 136 N GLY A 11 -5.640 -2.671 4.334 1.00 0.00 N ATOM 137 CA GLY A 11 -5.800 -3.611 3.186 1.00 0.00 C ATOM 138 C GLY A 11 -4.838 -3.224 2.064 1.00 0.00 C ATOM 139 O GLY A 11 -4.052 -4.038 1.621 1.00 0.00 O ATOM 0 H GLY A 11 -6.043 -1.746 4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.603 -4.633 3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.827 -3.584 2.822 1.00 0.00 H new ATOM 143 N ALA A 12 -4.894 -1.995 1.609 1.00 0.00 N ATOM 144 CA ALA A 12 -3.978 -1.548 0.513 1.00 0.00 C ATOM 145 C ALA A 12 -2.833 -0.707 1.093 1.00 0.00 C ATOM 146 O ALA A 12 -1.682 -0.920 0.760 1.00 0.00 O ATOM 147 CB ALA A 12 -4.845 -0.711 -0.433 1.00 0.00 C ATOM 0 H ALA A 12 -5.537 -1.281 1.951 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.521 -2.389 -0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.236 -0.350 -1.262 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.658 -1.325 -0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.259 0.139 0.109 1.00 0.00 H new ATOM 153 N VAL A 13 -3.146 0.237 1.954 1.00 0.00 N ATOM 154 CA VAL A 13 -2.091 1.110 2.571 1.00 0.00 C ATOM 155 C VAL A 13 -1.071 0.270 3.359 1.00 0.00 C ATOM 156 O VAL A 13 0.116 0.522 3.285 1.00 0.00 O ATOM 157 CB VAL A 13 -2.842 2.080 3.499 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.845 2.951 4.271 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.752 2.992 2.667 1.00 0.00 C ATOM 0 H VAL A 13 -4.098 0.442 2.258 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.522 1.646 1.811 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.439 1.498 4.201 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.388 3.634 4.925 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.194 2.315 4.871 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.242 3.525 3.567 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.282 3.678 3.328 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.148 3.562 1.961 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.473 2.385 2.120 1.00 0.00 H new ATOM 169 N PHE A 14 -1.518 -0.716 4.107 1.00 0.00 N ATOM 170 CA PHE A 14 -0.565 -1.567 4.898 1.00 0.00 C ATOM 171 C PHE A 14 0.383 -2.341 3.966 1.00 0.00 C ATOM 172 O PHE A 14 1.576 -2.388 4.204 1.00 0.00 O ATOM 173 CB PHE A 14 -1.445 -2.528 5.706 1.00 0.00 C ATOM 174 CG PHE A 14 -0.614 -3.230 6.757 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.336 -2.592 7.973 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.123 -4.518 6.516 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.433 -3.243 8.945 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.646 -5.169 7.488 1.00 0.00 C ATOM 179 CZ PHE A 14 0.924 -4.532 8.703 1.00 0.00 C ATOM 0 H PHE A 14 -2.502 -0.968 4.204 1.00 0.00 H new ATOM 0 HA PHE A 14 0.069 -0.963 5.547 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.258 -1.978 6.181 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.902 -3.262 5.042 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.715 -1.598 8.160 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.338 -5.010 5.579 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.648 -2.751 9.882 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.025 -6.163 7.300 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.517 -5.034 9.453 1.00 0.00 H new ATOM 189 N VAL A 15 -0.140 -2.939 2.915 1.00 0.00 N ATOM 190 CA VAL A 15 0.719 -3.714 1.956 1.00 0.00 C ATOM 191 C VAL A 15 1.794 -2.796 1.345 1.00 0.00 C ATOM 192 O VAL A 15 2.943 -3.183 1.228 1.00 0.00 O ATOM 193 CB VAL A 15 -0.247 -4.253 0.883 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.531 -4.849 -0.295 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.129 -5.349 1.491 1.00 0.00 C ATOM 0 H VAL A 15 -1.132 -2.922 2.680 1.00 0.00 H new ATOM 0 HA VAL A 15 1.254 -4.529 2.443 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.860 -3.425 0.527 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.169 -5.224 -1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.160 -4.079 -0.742 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.156 -5.668 0.059 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.812 -5.730 0.731 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.500 -6.162 1.854 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.703 -4.936 2.321 1.00 0.00 H new ATOM 205 N GLY A 16 1.431 -1.589 0.967 1.00 0.00 N ATOM 206 CA GLY A 16 2.421 -0.636 0.372 1.00 0.00 C ATOM 207 C GLY A 16 3.469 -0.234 1.420 1.00 0.00 C ATOM 208 O GLY A 16 4.631 -0.064 1.099 1.00 0.00 O ATOM 0 H GLY A 16 0.482 -1.223 1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.912 -1.098 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.906 0.251 0.004 1.00 0.00 H new ATOM 212 N LEU A 17 3.068 -0.084 2.664 1.00 0.00 N ATOM 213 CA LEU A 17 4.037 0.306 3.743 1.00 0.00 C ATOM 214 C LEU A 17 5.007 -0.850 4.049 1.00 0.00 C ATOM 215 O LEU A 17 6.172 -0.619 4.319 1.00 0.00 O ATOM 216 CB LEU A 17 3.185 0.645 4.978 1.00 0.00 C ATOM 217 CG LEU A 17 3.593 2.002 5.574 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.090 2.014 5.901 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.281 3.126 4.580 1.00 0.00 C ATOM 0 H LEU A 17 2.107 -0.216 2.979 1.00 0.00 H new ATOM 0 HA LEU A 17 4.649 1.155 3.439 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.131 0.667 4.702 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.301 -0.136 5.730 1.00 0.00 H new ATOM 0 HG LEU A 17 3.027 2.160 6.492 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.363 2.982 6.322 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.311 1.229 6.624 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.663 1.840 4.990 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.573 4.084 5.010 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.835 2.959 3.656 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.212 3.136 4.365 1.00 0.00 H new ATOM 231 N VAL A 18 4.540 -2.081 4.009 1.00 0.00 N ATOM 232 CA VAL A 18 5.436 -3.253 4.294 1.00 0.00 C ATOM 233 C VAL A 18 6.562 -3.304 3.247 1.00 0.00 C ATOM 234 O VAL A 18 7.726 -3.396 3.594 1.00 0.00 O ATOM 235 CB VAL A 18 4.532 -4.497 4.221 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.380 -5.775 4.235 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.583 -4.514 5.424 1.00 0.00 C ATOM 0 H VAL A 18 3.574 -2.324 3.790 1.00 0.00 H new ATOM 0 HA VAL A 18 5.916 -3.188 5.270 1.00 0.00 H new ATOM 0 HB VAL A 18 3.959 -4.457 3.295 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.727 -6.646 4.183 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.053 -5.775 3.378 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.964 -5.814 5.155 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.944 -5.395 5.371 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.164 -4.543 6.346 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.965 -3.616 5.413 1.00 0.00 H new ATOM 247 N LEU A 19 6.220 -3.234 1.978 1.00 0.00 N ATOM 248 CA LEU A 19 7.269 -3.266 0.905 1.00 0.00 C ATOM 249 C LEU A 19 8.158 -2.016 1.013 1.00 0.00 C ATOM 250 O LEU A 19 9.335 -2.065 0.708 1.00 0.00 O ATOM 251 CB LEU A 19 6.518 -3.291 -0.437 1.00 0.00 C ATOM 252 CG LEU A 19 7.034 -4.430 -1.332 1.00 0.00 C ATOM 253 CD1 LEU A 19 8.549 -4.311 -1.537 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.714 -5.786 -0.690 1.00 0.00 C ATOM 0 H LEU A 19 5.261 -3.156 1.640 1.00 0.00 H new ATOM 0 HA LEU A 19 7.918 -4.137 0.998 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.450 -3.418 -0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.644 -2.336 -0.947 1.00 0.00 H new ATOM 0 HG LEU A 19 6.538 -4.357 -2.300 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.895 -5.126 -2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.778 -3.357 -2.012 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.052 -4.365 -0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.083 -6.588 -1.330 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.196 -5.850 0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.635 -5.886 -0.569 1.00 0.00 H new ATOM 266 N LEU A 20 7.601 -0.905 1.455 1.00 0.00 N ATOM 267 CA LEU A 20 8.398 0.357 1.607 1.00 0.00 C ATOM 268 C LEU A 20 9.513 0.129 2.637 1.00 0.00 C ATOM 269 O LEU A 20 10.658 0.473 2.409 1.00 0.00 O ATOM 270 CB LEU A 20 7.412 1.420 2.117 1.00 0.00 C ATOM 271 CG LEU A 20 7.540 2.701 1.289 1.00 0.00 C ATOM 272 CD1 LEU A 20 6.363 3.626 1.603 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.853 3.412 1.638 1.00 0.00 C ATOM 0 H LEU A 20 6.619 -0.822 1.718 1.00 0.00 H new ATOM 0 HA LEU A 20 8.862 0.667 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.392 1.040 2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.610 1.636 3.167 1.00 0.00 H new ATOM 0 HG LEU A 20 7.537 2.449 0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.451 4.539 1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.429 3.123 1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.369 3.876 2.664 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.941 4.324 1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.859 3.665 2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.693 2.754 1.417 1.00 0.00 H new ATOM 285 N THR A 21 9.173 -0.462 3.761 1.00 0.00 N ATOM 286 CA THR A 21 10.188 -0.742 4.828 1.00 0.00 C ATOM 287 C THR A 21 11.189 -1.814 4.349 1.00 0.00 C ATOM 288 O THR A 21 12.307 -1.871 4.826 1.00 0.00 O ATOM 289 CB THR A 21 9.380 -1.245 6.037 1.00 0.00 C ATOM 290 OG1 THR A 21 8.397 -0.277 6.387 1.00 0.00 O ATOM 291 CG2 THR A 21 10.303 -1.477 7.236 1.00 0.00 C ATOM 0 H THR A 21 8.225 -0.765 3.986 1.00 0.00 H new ATOM 0 HA THR A 21 10.774 0.142 5.078 1.00 0.00 H new ATOM 0 HB THR A 21 8.899 -2.186 5.769 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.613 -0.383 5.808 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.717 -1.833 8.083 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.055 -2.222 6.977 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.795 -0.542 7.503 1.00 0.00 H new ATOM 299 N LEU A 22 10.788 -2.656 3.418 1.00 0.00 N ATOM 300 CA LEU A 22 11.691 -3.730 2.895 1.00 0.00 C ATOM 301 C LEU A 22 12.940 -3.122 2.237 1.00 0.00 C ATOM 302 O LEU A 22 14.050 -3.449 2.610 1.00 0.00 O ATOM 303 CB LEU A 22 10.852 -4.505 1.870 1.00 0.00 C ATOM 304 CG LEU A 22 11.387 -5.932 1.716 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.241 -6.860 1.307 1.00 0.00 C ATOM 306 CD2 LEU A 22 12.477 -5.967 0.639 1.00 0.00 C ATOM 0 H LEU A 22 9.860 -2.641 2.995 1.00 0.00 H new ATOM 0 HA LEU A 22 12.051 -4.379 3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.810 -4.532 2.189 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.878 -3.994 0.908 1.00 0.00 H new ATOM 0 HG LEU A 22 11.809 -6.262 2.665 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.618 -7.877 1.196 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.467 -6.842 2.074 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.821 -6.524 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.853 -6.985 0.535 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.060 -5.635 -0.312 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.294 -5.306 0.927 1.00 0.00 H new ATOM 318 N SER A 23 12.771 -2.246 1.269 1.00 0.00 N ATOM 319 CA SER A 23 13.958 -1.625 0.593 1.00 0.00 C ATOM 320 C SER A 23 13.666 -0.161 0.201 1.00 0.00 C ATOM 321 O SER A 23 13.446 0.133 -0.962 1.00 0.00 O ATOM 322 CB SER A 23 14.215 -2.491 -0.645 1.00 0.00 C ATOM 323 OG SER A 23 14.747 -3.750 -0.243 1.00 0.00 O ATOM 0 H SER A 23 11.864 -1.936 0.920 1.00 0.00 H new ATOM 0 HA SER A 23 14.829 -1.592 1.248 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.288 -2.636 -1.199 1.00 0.00 H new ATOM 0 HB3 SER A 23 14.911 -1.988 -1.316 1.00 0.00 H new ATOM 0 HG SER A 23 14.910 -4.304 -1.035 1.00 0.00 H new ATOM 329 N PRO A 24 13.678 0.715 1.185 1.00 0.00 N ATOM 330 CA PRO A 24 13.416 2.161 0.937 1.00 0.00 C ATOM 331 C PRO A 24 14.704 2.869 0.470 1.00 0.00 C ATOM 332 O PRO A 24 15.292 3.647 1.203 1.00 0.00 O ATOM 333 CB PRO A 24 12.956 2.670 2.304 1.00 0.00 C ATOM 334 CG PRO A 24 13.555 1.737 3.311 1.00 0.00 C ATOM 335 CD PRO A 24 13.927 0.454 2.611 1.00 0.00 C ATOM 0 HA PRO A 24 12.681 2.346 0.153 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.290 3.694 2.472 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.868 2.674 2.374 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.435 2.188 3.769 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.845 1.539 4.114 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.971 0.195 2.789 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.326 -0.381 2.971 1.00 0.00 H new ATOM 343 N HIS A 25 15.137 2.593 -0.745 1.00 0.00 N ATOM 344 CA HIS A 25 16.386 3.217 -1.310 1.00 0.00 C ATOM 345 C HIS A 25 17.572 3.070 -0.331 1.00 0.00 C ATOM 346 O HIS A 25 18.437 3.925 -0.260 1.00 0.00 O ATOM 347 CB HIS A 25 16.039 4.694 -1.554 1.00 0.00 C ATOM 348 CG HIS A 25 15.230 4.829 -2.819 1.00 0.00 C ATOM 349 ND1 HIS A 25 15.769 5.323 -3.997 1.00 0.00 N ATOM 350 CD2 HIS A 25 13.918 4.540 -3.100 1.00 0.00 C ATOM 351 CE1 HIS A 25 14.795 5.314 -4.925 1.00 0.00 C ATOM 352 NE2 HIS A 25 13.645 4.845 -4.431 1.00 0.00 N ATOM 0 H HIS A 25 14.667 1.948 -1.381 1.00 0.00 H new ATOM 0 HA HIS A 25 16.698 2.727 -2.232 1.00 0.00 H new ATOM 0 HB2 HIS A 25 15.476 5.089 -0.708 1.00 0.00 H new ATOM 0 HB3 HIS A 25 16.953 5.283 -1.632 1.00 0.00 H new ATOM 0 HD2 HIS A 25 13.205 4.137 -2.396 1.00 0.00 H new ATOM 0 HE1 HIS A 25 14.926 5.645 -5.945 1.00 0.00 H new ATOM 0 HE2 HIS A 25 12.758 4.734 -4.923 1.00 0.00 H new ATOM 360 N TYR A 26 17.608 1.989 0.420 1.00 0.00 N ATOM 361 CA TYR A 26 18.714 1.759 1.403 1.00 0.00 C ATOM 362 C TYR A 26 18.769 0.272 1.800 1.00 0.00 C ATOM 363 O TYR A 26 17.785 -0.442 1.701 1.00 0.00 O ATOM 364 CB TYR A 26 18.358 2.647 2.608 1.00 0.00 C ATOM 365 CG TYR A 26 19.182 2.266 3.819 1.00 0.00 C ATOM 366 CD1 TYR A 26 20.485 2.754 3.965 1.00 0.00 C ATOM 367 CD2 TYR A 26 18.640 1.416 4.792 1.00 0.00 C ATOM 368 CE1 TYR A 26 21.246 2.394 5.083 1.00 0.00 C ATOM 369 CE2 TYR A 26 19.400 1.057 5.910 1.00 0.00 C ATOM 370 CZ TYR A 26 20.703 1.545 6.054 1.00 0.00 C ATOM 371 OH TYR A 26 21.453 1.189 7.155 1.00 0.00 O ATOM 0 H TYR A 26 16.907 1.249 0.390 1.00 0.00 H new ATOM 0 HA TYR A 26 19.696 2.006 0.999 1.00 0.00 H new ATOM 0 HB2 TYR A 26 18.533 3.694 2.358 1.00 0.00 H new ATOM 0 HB3 TYR A 26 17.297 2.547 2.838 1.00 0.00 H new ATOM 0 HD1 TYR A 26 20.904 3.409 3.215 1.00 0.00 H new ATOM 0 HD2 TYR A 26 17.635 1.038 4.679 1.00 0.00 H new ATOM 0 HE1 TYR A 26 22.252 2.771 5.196 1.00 0.00 H new ATOM 0 HE2 TYR A 26 18.981 0.404 6.661 1.00 0.00 H new ATOM 0 HH TYR A 26 20.927 0.596 7.731 1.00 0.00 H new ATOM 381 N LYS A 27 19.915 -0.179 2.257 1.00 0.00 N ATOM 382 CA LYS A 27 20.077 -1.605 2.683 1.00 0.00 C ATOM 383 C LYS A 27 20.659 -1.671 4.106 1.00 0.00 C ATOM 384 O LYS A 27 20.061 -2.343 4.930 1.00 0.00 O ATOM 385 CB LYS A 27 21.001 -2.279 1.647 1.00 0.00 C ATOM 386 CG LYS A 27 22.324 -1.513 1.464 1.00 0.00 C ATOM 387 CD LYS A 27 23.468 -2.268 2.153 1.00 0.00 C ATOM 388 CE LYS A 27 24.157 -3.204 1.153 1.00 0.00 C ATOM 389 NZ LYS A 27 25.500 -3.498 1.735 1.00 0.00 N ATOM 390 OXT LYS A 27 21.682 -1.050 4.357 1.00 0.00 O ATOM 0 H LYS A 27 20.756 0.390 2.354 1.00 0.00 H new ATOM 0 HA LYS A 27 19.120 -2.126 2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.215 -3.300 1.963 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.485 -2.343 0.689 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.542 -1.396 0.402 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.234 -0.511 1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 27 24.191 -1.559 2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.080 -2.843 2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.582 -4.119 1.013 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.249 -2.733 0.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 26.022 -4.134 1.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.030 -2.611 1.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.384 -3.955 2.662 1.00 0.00 H new TER 404 LYS A 27