USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 246 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 : X 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 TYR OH : rot 180:sc= 0 USER MOD Single : X 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG X 1 17.480 3.289 12.466 1.00 0.00 N ATOM 2 CA ARG X 1 18.318 2.092 12.789 1.00 0.00 C ATOM 3 C ARG X 1 17.539 0.801 12.495 1.00 0.00 C ATOM 4 O ARG X 1 16.327 0.772 12.607 1.00 0.00 O ATOM 5 CB ARG X 1 18.644 2.199 14.285 1.00 0.00 C ATOM 6 CG ARG X 1 20.161 2.299 14.485 1.00 0.00 C ATOM 7 CD ARG X 1 20.734 0.918 14.828 1.00 0.00 C ATOM 8 NE ARG X 1 22.139 0.940 14.325 1.00 0.00 N ATOM 9 CZ ARG X 1 23.137 1.038 15.164 1.00 0.00 C ATOM 10 NH1 ARG X 1 23.666 -0.044 15.676 1.00 0.00 N ATOM 11 NH2 ARG X 1 23.600 2.219 15.487 1.00 0.00 N ATOM 0 H1 ARG X 1 18.019 4.155 12.669 1.00 0.00 H new ATOM 0 H2 ARG X 1 17.222 3.270 11.459 1.00 0.00 H new ATOM 0 H3 ARG X 1 16.616 3.275 13.045 1.00 0.00 H new ATOM 0 HA ARG X 1 19.226 2.061 12.186 1.00 0.00 H new ATOM 0 HB2 ARG X 1 18.154 3.075 14.711 1.00 0.00 H new ATOM 0 HB3 ARG X 1 18.256 1.328 14.813 1.00 0.00 H new ATOM 0 HG2 ARG X 1 20.631 2.683 13.580 1.00 0.00 H new ATOM 0 HG3 ARG X 1 20.386 3.005 15.285 1.00 0.00 H new ATOM 0 HD2 ARG X 1 20.703 0.735 15.902 1.00 0.00 H new ATOM 0 HD3 ARG X 1 20.158 0.124 14.353 1.00 0.00 H new ATOM 0 HE ARG X 1 22.321 0.878 13.323 1.00 0.00 H new ATOM 0 HH11 ARG X 1 23.300 -0.961 15.420 1.00 0.00 H new ATOM 0 HH12 ARG X 1 24.445 0.030 16.331 1.00 0.00 H new ATOM 0 HH21 ARG X 1 23.182 3.058 15.085 1.00 0.00 H new ATOM 0 HH22 ARG X 1 24.378 2.300 16.141 1.00 0.00 H new ATOM 27 N LEU X 2 18.245 -0.252 12.124 1.00 0.00 N ATOM 28 CA LEU X 2 17.618 -1.587 11.804 1.00 0.00 C ATOM 29 C LEU X 2 16.688 -1.498 10.580 1.00 0.00 C ATOM 30 O LEU X 2 16.439 -0.429 10.051 1.00 0.00 O ATOM 31 CB LEU X 2 16.845 -2.031 13.058 1.00 0.00 C ATOM 32 CG LEU X 2 17.803 -2.163 14.250 1.00 0.00 C ATOM 33 CD1 LEU X 2 17.404 -1.177 15.351 1.00 0.00 C ATOM 34 CD2 LEU X 2 17.740 -3.591 14.805 1.00 0.00 C ATOM 0 H LEU X 2 19.260 -0.240 12.027 1.00 0.00 H new ATOM 0 HA LEU X 2 18.387 -2.315 11.546 1.00 0.00 H new ATOM 0 HB2 LEU X 2 16.064 -1.307 13.288 1.00 0.00 H new ATOM 0 HB3 LEU X 2 16.351 -2.985 12.871 1.00 0.00 H new ATOM 0 HG LEU X 2 18.817 -1.943 13.916 1.00 0.00 H new ATOM 0 HD11 LEU X 2 18.088 -1.276 16.194 1.00 0.00 H new ATOM 0 HD12 LEU X 2 17.452 -0.160 14.963 1.00 0.00 H new ATOM 0 HD13 LEU X 2 16.388 -1.392 15.681 1.00 0.00 H new ATOM 0 HD21 LEU X 2 18.421 -3.683 15.651 1.00 0.00 H new ATOM 0 HD22 LEU X 2 16.723 -3.810 15.132 1.00 0.00 H new ATOM 0 HD23 LEU X 2 18.031 -4.297 14.027 1.00 0.00 H new ATOM 46 N VAL X 3 16.180 -2.623 10.127 1.00 0.00 N ATOM 47 CA VAL X 3 15.267 -2.632 8.936 1.00 0.00 C ATOM 48 C VAL X 3 14.044 -3.527 9.199 1.00 0.00 C ATOM 49 O VAL X 3 14.187 -4.624 9.709 1.00 0.00 O ATOM 50 CB VAL X 3 16.086 -3.172 7.747 1.00 0.00 C ATOM 51 CG1 VAL X 3 17.062 -2.101 7.257 1.00 0.00 C ATOM 52 CG2 VAL X 3 16.880 -4.429 8.141 1.00 0.00 C ATOM 0 H VAL X 3 16.360 -3.541 10.534 1.00 0.00 H new ATOM 0 HA VAL X 3 14.894 -1.629 8.727 1.00 0.00 H new ATOM 0 HB VAL X 3 15.387 -3.434 6.953 1.00 0.00 H new ATOM 0 HG11 VAL X 3 17.637 -2.490 6.417 1.00 0.00 H new ATOM 0 HG12 VAL X 3 16.505 -1.220 6.939 1.00 0.00 H new ATOM 0 HG13 VAL X 3 17.740 -1.829 8.066 1.00 0.00 H new ATOM 0 HG21 VAL X 3 17.447 -4.786 7.281 1.00 0.00 H new ATOM 0 HG22 VAL X 3 17.566 -4.187 8.953 1.00 0.00 H new ATOM 0 HG23 VAL X 3 16.191 -5.207 8.469 1.00 0.00 H new ATOM 62 N PRO X 4 12.874 -3.036 8.843 1.00 0.00 N ATOM 63 CA PRO X 4 11.621 -3.817 9.052 1.00 0.00 C ATOM 64 C PRO X 4 11.528 -4.989 8.063 1.00 0.00 C ATOM 65 O PRO X 4 11.289 -6.118 8.451 1.00 0.00 O ATOM 66 CB PRO X 4 10.513 -2.785 8.835 1.00 0.00 C ATOM 67 CG PRO X 4 11.118 -1.734 7.962 1.00 0.00 C ATOM 68 CD PRO X 4 12.600 -1.727 8.222 1.00 0.00 C ATOM 0 HA PRO X 4 11.562 -4.280 10.037 1.00 0.00 H new ATOM 0 HB2 PRO X 4 9.642 -3.237 8.360 1.00 0.00 H new ATOM 0 HB3 PRO X 4 10.177 -2.364 9.782 1.00 0.00 H new ATOM 0 HG2 PRO X 4 10.914 -1.944 6.912 1.00 0.00 H new ATOM 0 HG3 PRO X 4 10.686 -0.758 8.182 1.00 0.00 H new ATOM 0 HD2 PRO X 4 13.164 -1.601 7.298 1.00 0.00 H new ATOM 0 HD3 PRO X 4 12.883 -0.908 8.883 1.00 0.00 H new ATOM 76 N GLY X 5 11.721 -4.718 6.801 1.00 0.00 N ATOM 77 CA GLY X 5 11.657 -5.784 5.754 1.00 0.00 C ATOM 78 C GLY X 5 12.645 -5.464 4.632 1.00 0.00 C ATOM 79 O GLY X 5 12.337 -5.640 3.470 1.00 0.00 O ATOM 0 H GLY X 5 11.924 -3.785 6.442 1.00 0.00 H new ATOM 0 HA2 GLY X 5 11.892 -6.753 6.193 1.00 0.00 H new ATOM 0 HA3 GLY X 5 10.646 -5.853 5.353 1.00 0.00 H new ATOM 83 N ALA X 6 13.819 -4.992 4.991 1.00 0.00 N ATOM 84 CA ALA X 6 14.885 -4.629 3.994 1.00 0.00 C ATOM 85 C ALA X 6 14.316 -3.757 2.857 1.00 0.00 C ATOM 86 O ALA X 6 14.627 -3.961 1.696 1.00 0.00 O ATOM 87 CB ALA X 6 15.414 -5.969 3.468 1.00 0.00 C ATOM 0 H ALA X 6 14.091 -4.839 5.962 1.00 0.00 H new ATOM 0 HA ALA X 6 15.679 -4.034 4.446 1.00 0.00 H new ATOM 0 HB1 ALA X 6 16.198 -5.787 2.733 1.00 0.00 H new ATOM 0 HB2 ALA X 6 15.820 -6.550 4.296 1.00 0.00 H new ATOM 0 HB3 ALA X 6 14.600 -6.523 3.001 1.00 0.00 H new ATOM 93 N ALA X 7 13.480 -2.791 3.196 1.00 0.00 N ATOM 94 CA ALA X 7 12.856 -1.877 2.174 1.00 0.00 C ATOM 95 C ALA X 7 12.172 -2.675 1.044 1.00 0.00 C ATOM 96 O ALA X 7 12.101 -2.223 -0.084 1.00 0.00 O ATOM 97 CB ALA X 7 14.007 -1.015 1.637 1.00 0.00 C ATOM 0 H ALA X 7 13.200 -2.596 4.157 1.00 0.00 H new ATOM 0 HA ALA X 7 12.070 -1.264 2.614 1.00 0.00 H new ATOM 0 HB1 ALA X 7 13.624 -0.324 0.886 1.00 0.00 H new ATOM 0 HB2 ALA X 7 14.452 -0.451 2.457 1.00 0.00 H new ATOM 0 HB3 ALA X 7 14.763 -1.658 1.187 1.00 0.00 H new ATOM 103 N TYR X 8 11.669 -3.853 1.341 1.00 0.00 N ATOM 104 CA TYR X 8 10.990 -4.685 0.300 1.00 0.00 C ATOM 105 C TYR X 8 9.482 -4.693 0.553 1.00 0.00 C ATOM 106 O TYR X 8 8.697 -4.376 -0.322 1.00 0.00 O ATOM 107 CB TYR X 8 11.595 -6.090 0.440 1.00 0.00 C ATOM 108 CG TYR X 8 12.195 -6.514 -0.880 1.00 0.00 C ATOM 109 CD1 TYR X 8 13.524 -6.184 -1.181 1.00 0.00 C ATOM 110 CD2 TYR X 8 11.425 -7.233 -1.801 1.00 0.00 C ATOM 111 CE1 TYR X 8 14.079 -6.576 -2.405 1.00 0.00 C ATOM 112 CE2 TYR X 8 11.982 -7.623 -3.024 1.00 0.00 C ATOM 113 CZ TYR X 8 13.309 -7.295 -3.324 1.00 0.00 C ATOM 114 OH TYR X 8 13.858 -7.681 -4.531 1.00 0.00 O ATOM 0 H TYR X 8 11.702 -4.274 2.269 1.00 0.00 H new ATOM 0 HA TYR X 8 11.137 -4.300 -0.709 1.00 0.00 H new ATOM 0 HB2 TYR X 8 12.360 -6.092 1.217 1.00 0.00 H new ATOM 0 HB3 TYR X 8 10.827 -6.800 0.747 1.00 0.00 H new ATOM 0 HD1 TYR X 8 14.118 -5.629 -0.470 1.00 0.00 H new ATOM 0 HD2 TYR X 8 10.401 -7.487 -1.568 1.00 0.00 H new ATOM 0 HE1 TYR X 8 15.102 -6.323 -2.639 1.00 0.00 H new ATOM 0 HE2 TYR X 8 11.388 -8.177 -3.736 1.00 0.00 H new ATOM 0 HH TYR X 8 13.189 -8.173 -5.052 1.00 0.00 H new ATOM 124 N ALA X 9 9.085 -5.042 1.751 1.00 0.00 N ATOM 125 CA ALA X 9 7.628 -5.068 2.101 1.00 0.00 C ATOM 126 C ALA X 9 7.061 -3.644 2.053 1.00 0.00 C ATOM 127 O ALA X 9 5.949 -3.429 1.619 1.00 0.00 O ATOM 128 CB ALA X 9 7.544 -5.643 3.518 1.00 0.00 C ATOM 0 H ALA X 9 9.712 -5.313 2.509 1.00 0.00 H new ATOM 0 HA ALA X 9 7.049 -5.672 1.402 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.501 -5.687 3.831 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.969 -6.647 3.529 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.102 -5.005 4.203 1.00 0.00 H new ATOM 134 N LEU X 10 7.837 -2.682 2.488 1.00 0.00 N ATOM 135 CA LEU X 10 7.391 -1.249 2.477 1.00 0.00 C ATOM 136 C LEU X 10 7.154 -0.796 1.030 1.00 0.00 C ATOM 137 O LEU X 10 6.133 -0.214 0.716 1.00 0.00 O ATOM 138 CB LEU X 10 8.549 -0.455 3.097 1.00 0.00 C ATOM 139 CG LEU X 10 8.008 0.666 3.988 1.00 0.00 C ATOM 140 CD1 LEU X 10 9.170 1.328 4.731 1.00 0.00 C ATOM 141 CD2 LEU X 10 7.298 1.718 3.127 1.00 0.00 C ATOM 0 H LEU X 10 8.777 -2.829 2.857 1.00 0.00 H new ATOM 0 HA LEU X 10 6.462 -1.102 3.028 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.183 -1.121 3.683 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.173 -0.033 2.309 1.00 0.00 H new ATOM 0 HG LEU X 10 7.301 0.246 4.703 1.00 0.00 H new ATOM 0 HD11 LEU X 10 8.788 2.127 5.366 1.00 0.00 H new ATOM 0 HD12 LEU X 10 9.678 0.586 5.347 1.00 0.00 H new ATOM 0 HD13 LEU X 10 9.874 1.744 4.010 1.00 0.00 H new ATOM 0 HD21 LEU X 10 6.915 2.513 3.766 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.003 2.137 2.409 1.00 0.00 H new ATOM 0 HD23 LEU X 10 6.470 1.252 2.592 1.00 0.00 H new ATOM 153 N TYR X 11 8.095 -1.071 0.156 1.00 0.00 N ATOM 154 CA TYR X 11 7.944 -0.672 -1.280 1.00 0.00 C ATOM 155 C TYR X 11 6.831 -1.492 -1.946 1.00 0.00 C ATOM 156 O TYR X 11 6.125 -1.000 -2.806 1.00 0.00 O ATOM 157 CB TYR X 11 9.303 -0.944 -1.940 1.00 0.00 C ATOM 158 CG TYR X 11 10.106 0.336 -1.989 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.948 0.678 -0.922 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.008 1.181 -3.099 1.00 0.00 C ATOM 161 CE1 TYR X 11 11.691 1.866 -0.969 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.750 2.367 -3.147 1.00 0.00 C ATOM 163 CZ TYR X 11 11.591 2.710 -2.081 1.00 0.00 C ATOM 164 OH TYR X 11 12.322 3.881 -2.130 1.00 0.00 O ATOM 0 H TYR X 11 8.964 -1.557 0.377 1.00 0.00 H new ATOM 0 HA TYR X 11 7.664 0.377 -1.381 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.846 -1.705 -1.379 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.158 -1.334 -2.948 1.00 0.00 H new ATOM 0 HD1 TYR X 11 11.024 0.027 -0.064 1.00 0.00 H new ATOM 0 HD2 TYR X 11 9.359 0.918 -3.921 1.00 0.00 H new ATOM 0 HE1 TYR X 11 12.340 2.130 -0.147 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.674 3.017 -4.006 1.00 0.00 H new ATOM 0 HH TYR X 11 12.136 4.348 -2.972 1.00 0.00 H new ATOM 174 N GLY X 12 6.674 -2.729 -1.546 1.00 0.00 N ATOM 175 CA GLY X 12 5.613 -3.607 -2.128 1.00 0.00 C ATOM 176 C GLY X 12 4.229 -3.244 -1.564 1.00 0.00 C ATOM 177 O GLY X 12 3.229 -3.428 -2.231 1.00 0.00 O ATOM 0 H GLY X 12 7.246 -3.175 -0.829 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.606 -3.505 -3.213 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.838 -4.651 -1.907 1.00 0.00 H new ATOM 181 N VAL X 13 4.160 -2.737 -0.349 1.00 0.00 N ATOM 182 CA VAL X 13 2.838 -2.365 0.261 1.00 0.00 C ATOM 183 C VAL X 13 2.355 -0.966 -0.185 1.00 0.00 C ATOM 184 O VAL X 13 1.286 -0.536 0.211 1.00 0.00 O ATOM 185 CB VAL X 13 3.062 -2.453 1.785 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.720 -1.180 2.334 1.00 0.00 C ATOM 187 CG2 VAL X 13 1.726 -2.667 2.498 1.00 0.00 C ATOM 0 H VAL X 13 4.969 -2.565 0.248 1.00 0.00 H new ATOM 0 HA VAL X 13 2.043 -3.035 -0.066 1.00 0.00 H new ATOM 0 HB VAL X 13 3.728 -3.296 1.970 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.862 -1.279 3.410 1.00 0.00 H new ATOM 0 HG12 VAL X 13 4.687 -1.033 1.852 1.00 0.00 H new ATOM 0 HG13 VAL X 13 3.079 -0.322 2.130 1.00 0.00 H new ATOM 0 HG21 VAL X 13 1.893 -2.728 3.573 1.00 0.00 H new ATOM 0 HG22 VAL X 13 1.060 -1.832 2.281 1.00 0.00 H new ATOM 0 HG23 VAL X 13 1.271 -3.594 2.148 1.00 0.00 H new ATOM 197 N TRP X 14 3.119 -0.261 -0.997 1.00 0.00 N ATOM 198 CA TRP X 14 2.706 1.105 -1.470 1.00 0.00 C ATOM 199 C TRP X 14 1.349 1.058 -2.209 1.00 0.00 C ATOM 200 O TRP X 14 0.443 1.781 -1.836 1.00 0.00 O ATOM 201 CB TRP X 14 3.837 1.583 -2.398 1.00 0.00 C ATOM 202 CG TRP X 14 3.579 2.976 -2.901 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.963 3.427 -4.118 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.902 4.098 -2.249 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.570 4.744 -4.256 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.914 5.205 -3.135 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.287 4.266 -0.995 1.00 0.00 C ATOM 208 CZ2 TRP X 14 2.337 6.428 -2.787 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.707 5.494 -0.644 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.731 6.572 -1.536 1.00 0.00 C ATOM 0 H TRP X 14 4.020 -0.579 -1.355 1.00 0.00 H new ATOM 0 HA TRP X 14 2.562 1.790 -0.634 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.786 1.558 -1.862 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.930 0.900 -3.243 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.492 2.850 -4.862 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.744 5.308 -5.088 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.261 3.443 -0.297 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.359 7.256 -3.479 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.238 5.608 0.322 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.282 7.514 -1.258 1.00 0.00 H new ATOM 221 N PRO X 15 1.236 0.215 -3.222 1.00 0.00 N ATOM 222 CA PRO X 15 -0.044 0.108 -3.981 1.00 0.00 C ATOM 223 C PRO X 15 -1.144 -0.517 -3.107 1.00 0.00 C ATOM 224 O PRO X 15 -2.310 -0.275 -3.339 1.00 0.00 O ATOM 225 CB PRO X 15 0.314 -0.774 -5.179 1.00 0.00 C ATOM 226 CG PRO X 15 1.491 -1.570 -4.729 1.00 0.00 C ATOM 227 CD PRO X 15 2.251 -0.707 -3.758 1.00 0.00 C ATOM 0 HA PRO X 15 -0.443 1.073 -4.293 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.518 -1.421 -5.456 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.555 -0.172 -6.055 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.172 -2.498 -4.254 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.119 -1.845 -5.576 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.705 -1.303 -2.966 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.058 -0.167 -4.253 1.00 0.00 H new ATOM 235 N LEU X 16 -0.786 -1.304 -2.108 1.00 0.00 N ATOM 236 CA LEU X 16 -1.818 -1.929 -1.215 1.00 0.00 C ATOM 237 C LEU X 16 -2.546 -0.826 -0.446 1.00 0.00 C ATOM 238 O LEU X 16 -3.758 -0.822 -0.369 1.00 0.00 O ATOM 239 CB LEU X 16 -1.063 -2.865 -0.259 1.00 0.00 C ATOM 240 CG LEU X 16 -1.688 -4.266 -0.289 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.704 -5.258 -0.913 1.00 0.00 C ATOM 242 CD2 LEU X 16 -2.017 -4.713 1.139 1.00 0.00 C ATOM 0 H LEU X 16 0.179 -1.538 -1.876 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.564 -2.490 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.013 -2.921 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.096 -2.465 0.755 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.601 -4.237 -0.883 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.152 -6.252 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.469 -4.946 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.211 -5.284 -0.321 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.461 -5.708 1.116 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.103 -4.737 1.732 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.722 -4.012 1.586 1.00 0.00 H new ATOM 254 N LEU X 17 -1.809 0.112 0.097 1.00 0.00 N ATOM 255 CA LEU X 17 -2.441 1.246 0.848 1.00 0.00 C ATOM 256 C LEU X 17 -3.253 2.081 -0.146 1.00 0.00 C ATOM 257 O LEU X 17 -4.313 2.580 0.175 1.00 0.00 O ATOM 258 CB LEU X 17 -1.293 2.062 1.455 1.00 0.00 C ATOM 259 CG LEU X 17 -1.106 1.682 2.928 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.195 0.893 3.097 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.043 2.954 3.779 1.00 0.00 C ATOM 0 H LEU X 17 -0.790 0.142 0.053 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.112 0.909 1.639 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.372 1.877 0.903 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.507 3.127 1.369 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.946 1.067 3.250 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.324 0.625 4.146 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.152 -0.013 2.493 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.037 1.505 2.773 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -0.910 2.685 4.827 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.204 3.569 3.453 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.970 3.515 3.664 1.00 0.00 H new ATOM 273 N LEU X 18 -2.759 2.203 -1.357 1.00 0.00 N ATOM 274 CA LEU X 18 -3.482 2.970 -2.418 1.00 0.00 C ATOM 275 C LEU X 18 -4.776 2.204 -2.731 1.00 0.00 C ATOM 276 O LEU X 18 -5.831 2.790 -2.877 1.00 0.00 O ATOM 277 CB LEU X 18 -2.538 2.998 -3.631 1.00 0.00 C ATOM 278 CG LEU X 18 -1.913 4.390 -3.772 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.855 4.600 -2.686 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.252 4.516 -5.147 1.00 0.00 C ATOM 0 H LEU X 18 -1.873 1.797 -1.657 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.743 3.988 -2.128 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.755 2.249 -3.511 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -3.088 2.743 -4.537 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.694 5.143 -3.666 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.415 5.592 -2.793 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.320 4.513 -1.704 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.075 3.845 -2.787 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.807 5.506 -5.248 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.476 3.758 -5.248 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.002 4.374 -5.925 1.00 0.00 H new ATOM 292 N LEU X 19 -4.685 0.889 -2.806 1.00 0.00 N ATOM 293 CA LEU X 19 -5.888 0.041 -3.079 1.00 0.00 C ATOM 294 C LEU X 19 -6.834 0.159 -1.881 1.00 0.00 C ATOM 295 O LEU X 19 -8.035 0.251 -2.037 1.00 0.00 O ATOM 296 CB LEU X 19 -5.365 -1.397 -3.224 1.00 0.00 C ATOM 297 CG LEU X 19 -5.897 -2.024 -4.516 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.801 -2.006 -5.586 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.314 -3.474 -4.248 1.00 0.00 C ATOM 0 H LEU X 19 -3.816 0.368 -2.687 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.430 0.342 -3.976 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.275 -1.396 -3.233 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.676 -1.993 -2.366 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.757 -1.453 -4.864 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.182 -2.453 -6.504 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -4.500 -0.977 -5.781 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -3.941 -2.576 -5.235 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.693 -3.920 -5.168 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.452 -4.042 -3.898 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.095 -3.493 -3.487 1.00 0.00 H new ATOM 311 N LEU X 20 -6.276 0.170 -0.694 1.00 0.00 N ATOM 312 CA LEU X 20 -7.091 0.295 0.556 1.00 0.00 C ATOM 313 C LEU X 20 -7.767 1.674 0.581 1.00 0.00 C ATOM 314 O LEU X 20 -8.947 1.780 0.859 1.00 0.00 O ATOM 315 CB LEU X 20 -6.092 0.150 1.720 1.00 0.00 C ATOM 316 CG LEU X 20 -6.281 -1.186 2.454 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.710 -1.304 2.992 1.00 0.00 C ATOM 318 CD2 LEU X 20 -5.993 -2.357 1.505 1.00 0.00 C ATOM 0 H LEU X 20 -5.271 0.096 -0.536 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.877 -0.457 0.622 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.073 0.217 1.338 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.224 0.974 2.421 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.583 -1.219 3.290 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -7.827 -2.256 3.509 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.906 -0.487 3.687 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.416 -1.252 2.163 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -6.130 -3.299 2.037 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -6.678 -2.316 0.658 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -4.966 -2.290 1.145 1.00 0.00 H new ATOM 330 N LEU X 21 -7.027 2.721 0.280 1.00 0.00 N ATOM 331 CA LEU X 21 -7.617 4.100 0.269 1.00 0.00 C ATOM 332 C LEU X 21 -8.673 4.215 -0.840 1.00 0.00 C ATOM 333 O LEU X 21 -9.611 4.984 -0.731 1.00 0.00 O ATOM 334 CB LEU X 21 -6.451 5.062 0.009 1.00 0.00 C ATOM 335 CG LEU X 21 -6.714 6.396 0.715 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.249 6.313 2.172 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.945 7.510 0.000 1.00 0.00 C ATOM 0 H LEU X 21 -6.036 2.677 0.041 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.113 4.332 1.211 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.520 4.626 0.370 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.333 5.224 -1.062 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.782 6.612 0.689 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -6.438 7.264 2.669 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.796 5.521 2.684 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -5.182 6.095 2.201 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.131 8.460 0.501 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.878 7.289 0.025 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.278 7.575 -1.036 1.00 0.00 H new ATOM 349 N ALA X 22 -8.522 3.450 -1.894 1.00 0.00 N ATOM 350 CA ALA X 22 -9.504 3.484 -3.022 1.00 0.00 C ATOM 351 C ALA X 22 -10.553 2.368 -2.856 1.00 0.00 C ATOM 352 O ALA X 22 -11.058 1.841 -3.829 1.00 0.00 O ATOM 353 CB ALA X 22 -8.666 3.271 -4.288 1.00 0.00 C ATOM 0 H ALA X 22 -7.750 2.796 -2.022 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.057 4.423 -3.060 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.317 3.283 -5.162 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.928 4.069 -4.374 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.156 2.310 -4.229 1.00 0.00 H new ATOM 359 N LEU X 23 -10.888 2.007 -1.632 1.00 0.00 N ATOM 360 CA LEU X 23 -11.906 0.932 -1.394 1.00 0.00 C ATOM 361 C LEU X 23 -12.857 1.330 -0.245 1.00 0.00 C ATOM 362 O LEU X 23 -12.897 0.705 0.799 1.00 0.00 O ATOM 363 CB LEU X 23 -11.082 -0.283 -1.035 1.00 0.00 C ATOM 364 CG LEU X 23 -11.836 -1.556 -1.424 1.00 0.00 C ATOM 365 CD1 LEU X 23 -11.031 -2.329 -2.469 1.00 0.00 C ATOM 366 CD2 LEU X 23 -12.037 -2.421 -0.181 1.00 0.00 C ATOM 0 H LEU X 23 -10.495 2.416 -0.785 1.00 0.00 H new ATOM 0 HA LEU X 23 -12.545 0.753 -2.259 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -10.122 -0.247 -1.549 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.871 -0.287 0.034 1.00 0.00 H new ATOM 0 HG LEU X 23 -12.807 -1.294 -1.844 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -11.569 -3.236 -2.745 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -10.890 -1.707 -3.353 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -10.059 -2.596 -2.055 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -12.574 -3.330 -0.453 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -11.067 -2.685 0.239 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -12.614 -1.866 0.559 1.00 0.00 H new ATOM 378 N PRO X 24 -13.587 2.378 -0.505 1.00 0.00 N ATOM 379 CA PRO X 24 -14.573 2.939 0.462 1.00 0.00 C ATOM 380 C PRO X 24 -15.796 2.031 0.749 1.00 0.00 C ATOM 381 O PRO X 24 -16.188 1.951 1.899 1.00 0.00 O ATOM 382 CB PRO X 24 -14.939 4.287 -0.162 1.00 0.00 C ATOM 383 CG PRO X 24 -14.651 4.151 -1.622 1.00 0.00 C ATOM 384 CD PRO X 24 -13.545 3.137 -1.754 1.00 0.00 C ATOM 0 HA PRO X 24 -14.152 3.032 1.463 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -15.989 4.525 0.009 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -14.353 5.094 0.279 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -15.540 3.826 -2.163 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -14.351 5.108 -2.048 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -13.702 2.489 -2.617 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -12.578 3.621 -1.891 1.00 0.00 H new ATOM 392 N PRO X 25 -16.376 1.368 -0.243 1.00 0.00 N ATOM 393 CA PRO X 25 -17.551 0.487 0.031 1.00 0.00 C ATOM 394 C PRO X 25 -17.113 -0.766 0.809 1.00 0.00 C ATOM 395 O PRO X 25 -16.017 -1.267 0.630 1.00 0.00 O ATOM 396 CB PRO X 25 -18.068 0.113 -1.355 1.00 0.00 C ATOM 397 CG PRO X 25 -16.884 0.249 -2.247 1.00 0.00 C ATOM 398 CD PRO X 25 -16.039 1.350 -1.673 1.00 0.00 C ATOM 0 HA PRO X 25 -18.312 0.975 0.640 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.461 -0.903 -1.370 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -18.878 0.773 -1.667 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -16.324 -0.685 -2.293 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -17.191 0.487 -3.265 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -14.977 1.157 -1.828 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -16.261 2.307 -2.145 1.00 0.00 H new ATOM 406 N ARG X 26 -17.967 -1.264 1.667 1.00 0.00 N ATOM 407 CA ARG X 26 -17.626 -2.484 2.474 1.00 0.00 C ATOM 408 C ARG X 26 -18.568 -3.672 2.190 1.00 0.00 C ATOM 409 O ARG X 26 -18.372 -4.742 2.737 1.00 0.00 O ATOM 410 CB ARG X 26 -17.736 -2.042 3.941 1.00 0.00 C ATOM 411 CG ARG X 26 -19.197 -1.771 4.330 1.00 0.00 C ATOM 412 CD ARG X 26 -19.280 -0.478 5.146 1.00 0.00 C ATOM 413 NE ARG X 26 -20.736 -0.254 5.389 1.00 0.00 N ATOM 414 CZ ARG X 26 -21.402 0.604 4.659 1.00 0.00 C ATOM 415 NH1 ARG X 26 -21.106 1.878 4.723 1.00 0.00 N ATOM 416 NH2 ARG X 26 -22.360 0.187 3.872 1.00 0.00 N ATOM 0 H ARG X 26 -18.894 -0.878 1.847 1.00 0.00 H new ATOM 0 HA ARG X 26 -16.630 -2.845 2.218 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -17.322 -2.815 4.589 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -17.142 -1.142 4.098 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -19.813 -1.688 3.435 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -19.590 -2.605 4.911 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -18.735 -0.571 6.085 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -18.839 0.358 4.603 1.00 0.00 H new ATOM 0 HE ARG X 26 -21.213 -0.772 6.127 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -20.359 2.198 5.340 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -21.622 2.551 4.156 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -22.588 -0.806 3.828 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -22.880 0.855 3.303 1.00 0.00 H new ATOM 430 N ALA X 27 -19.575 -3.508 1.358 1.00 0.00 N ATOM 431 CA ALA X 27 -20.510 -4.641 1.064 1.00 0.00 C ATOM 432 C ALA X 27 -20.254 -5.205 -0.346 1.00 0.00 C ATOM 433 O ALA X 27 -21.171 -5.391 -1.126 1.00 0.00 O ATOM 434 CB ALA X 27 -21.913 -4.038 1.186 1.00 0.00 C ATOM 0 H ALA X 27 -19.787 -2.637 0.871 1.00 0.00 H new ATOM 0 HA ALA X 27 -20.376 -5.479 1.748 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -22.658 -4.807 0.984 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -22.056 -3.650 2.194 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -22.024 -3.227 0.466 1.00 0.00 H new ATOM 440 N TYR X 28 -19.008 -5.476 -0.669 1.00 0.00 N ATOM 441 CA TYR X 28 -18.663 -6.031 -2.021 1.00 0.00 C ATOM 442 C TYR X 28 -17.597 -7.140 -1.913 1.00 0.00 C ATOM 443 O TYR X 28 -16.872 -7.397 -2.861 1.00 0.00 O ATOM 444 CB TYR X 28 -18.123 -4.836 -2.817 1.00 0.00 C ATOM 445 CG TYR X 28 -19.273 -4.002 -3.333 1.00 0.00 C ATOM 446 CD1 TYR X 28 -19.895 -4.336 -4.543 1.00 0.00 C ATOM 447 CD2 TYR X 28 -19.717 -2.896 -2.600 1.00 0.00 C ATOM 448 CE1 TYR X 28 -20.961 -3.564 -5.017 1.00 0.00 C ATOM 449 CE2 TYR X 28 -20.782 -2.123 -3.074 1.00 0.00 C ATOM 450 CZ TYR X 28 -21.404 -2.458 -4.283 1.00 0.00 C ATOM 451 OH TYR X 28 -22.454 -1.697 -4.749 1.00 0.00 O ATOM 0 H TYR X 28 -18.210 -5.335 -0.049 1.00 0.00 H new ATOM 0 HA TYR X 28 -19.528 -6.488 -2.501 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -17.476 -4.228 -2.184 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -17.514 -5.188 -3.650 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -19.552 -5.189 -5.110 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -19.237 -2.639 -1.667 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -21.442 -3.821 -5.949 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -21.124 -1.269 -2.508 1.00 0.00 H new ATOM 0 HH TYR X 28 -22.635 -0.969 -4.119 1.00 0.00 H new ATOM 461 N ALA X 29 -17.495 -7.797 -0.777 1.00 0.00 N ATOM 462 CA ALA X 29 -16.481 -8.885 -0.604 1.00 0.00 C ATOM 463 C ALA X 29 -16.981 -9.923 0.414 1.00 0.00 C ATOM 464 O ALA X 29 -17.086 -11.079 0.040 1.00 0.00 O ATOM 465 CB ALA X 29 -15.217 -8.183 -0.098 1.00 0.00 C ATOM 466 OXT ALA X 29 -17.250 -9.549 1.546 1.00 0.00 O ATOM 0 H ALA X 29 -18.077 -7.622 0.042 1.00 0.00 H new ATOM 0 HA ALA X 29 -16.293 -9.425 -1.532 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -14.427 -8.919 0.052 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -14.891 -7.446 -0.832 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -15.432 -7.683 0.847 1.00 0.00 H new TER 472 ALA X 29