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 19.433 2.998 -9.870 1.00 0.00 N ATOM 2 CA ARG X 1 19.270 1.773 -9.027 1.00 0.00 C ATOM 3 C ARG X 1 18.069 1.930 -8.079 1.00 0.00 C ATOM 4 O ARG X 1 17.624 3.033 -7.808 1.00 0.00 O ATOM 5 CB ARG X 1 20.578 1.643 -8.232 1.00 0.00 C ATOM 6 CG ARG X 1 20.948 0.165 -8.072 1.00 0.00 C ATOM 7 CD ARG X 1 21.919 0.002 -6.897 1.00 0.00 C ATOM 8 NE ARG X 1 21.782 -1.420 -6.468 1.00 0.00 N ATOM 9 CZ ARG X 1 22.766 -2.261 -6.657 1.00 0.00 C ATOM 10 NH1 ARG X 1 23.746 -2.320 -5.790 1.00 0.00 N ATOM 11 NH2 ARG X 1 22.766 -3.038 -7.711 1.00 0.00 N ATOM 0 H1 ARG X 1 20.248 2.877 -10.505 1.00 0.00 H new ATOM 0 H2 ARG X 1 18.573 3.147 -10.435 1.00 0.00 H new ATOM 0 H3 ARG X 1 19.592 3.823 -9.257 1.00 0.00 H new ATOM 0 HA ARG X 1 19.080 0.886 -9.632 1.00 0.00 H new ATOM 0 HB2 ARG X 1 21.380 2.174 -8.745 1.00 0.00 H new ATOM 0 HB3 ARG X 1 20.465 2.107 -7.252 1.00 0.00 H new ATOM 0 HG2 ARG X 1 20.050 -0.428 -7.900 1.00 0.00 H new ATOM 0 HG3 ARG X 1 21.405 -0.207 -8.989 1.00 0.00 H new ATOM 0 HD2 ARG X 1 22.942 0.225 -7.199 1.00 0.00 H new ATOM 0 HD3 ARG X 1 21.671 0.684 -6.084 1.00 0.00 H new ATOM 0 HE ARG X 1 20.919 -1.737 -6.026 1.00 0.00 H new ATOM 0 HH11 ARG X 1 23.740 -1.712 -4.971 1.00 0.00 H new ATOM 0 HH12 ARG X 1 24.515 -2.974 -5.934 1.00 0.00 H new ATOM 0 HH21 ARG X 1 22.000 -2.987 -8.382 1.00 0.00 H new ATOM 0 HH22 ARG X 1 23.532 -3.695 -7.861 1.00 0.00 H new ATOM 27 N LEU X 2 17.553 0.833 -7.577 1.00 0.00 N ATOM 28 CA LEU X 2 16.382 0.888 -6.640 1.00 0.00 C ATOM 29 C LEU X 2 16.826 0.483 -5.225 1.00 0.00 C ATOM 30 O LEU X 2 17.985 0.181 -5.000 1.00 0.00 O ATOM 31 CB LEU X 2 15.369 -0.118 -7.203 1.00 0.00 C ATOM 32 CG LEU X 2 13.969 0.507 -7.229 1.00 0.00 C ATOM 33 CD1 LEU X 2 13.488 0.641 -8.676 1.00 0.00 C ATOM 34 CD2 LEU X 2 12.995 -0.384 -6.452 1.00 0.00 C ATOM 0 H LEU X 2 17.895 -0.107 -7.777 1.00 0.00 H new ATOM 0 HA LEU X 2 15.954 1.888 -6.566 1.00 0.00 H new ATOM 0 HB2 LEU X 2 15.662 -0.417 -8.210 1.00 0.00 H new ATOM 0 HB3 LEU X 2 15.362 -1.021 -6.592 1.00 0.00 H new ATOM 0 HG LEU X 2 14.010 1.494 -6.768 1.00 0.00 H new ATOM 0 HD11 LEU X 2 12.493 1.086 -8.689 1.00 0.00 H new ATOM 0 HD12 LEU X 2 14.177 1.278 -9.231 1.00 0.00 H new ATOM 0 HD13 LEU X 2 13.451 -0.345 -9.140 1.00 0.00 H new ATOM 0 HD21 LEU X 2 12.000 0.061 -6.471 1.00 0.00 H new ATOM 0 HD22 LEU X 2 12.959 -1.372 -6.912 1.00 0.00 H new ATOM 0 HD23 LEU X 2 13.331 -0.477 -5.419 1.00 0.00 H new ATOM 46 N VAL X 3 15.918 0.473 -4.274 1.00 0.00 N ATOM 47 CA VAL X 3 16.296 0.082 -2.873 1.00 0.00 C ATOM 48 C VAL X 3 16.506 -1.438 -2.778 1.00 0.00 C ATOM 49 O VAL X 3 16.014 -2.178 -3.610 1.00 0.00 O ATOM 50 CB VAL X 3 15.147 0.513 -1.939 1.00 0.00 C ATOM 51 CG1 VAL X 3 14.983 2.035 -1.964 1.00 0.00 C ATOM 52 CG2 VAL X 3 13.822 -0.145 -2.354 1.00 0.00 C ATOM 0 H VAL X 3 14.936 0.717 -4.405 1.00 0.00 H new ATOM 0 HA VAL X 3 17.228 0.569 -2.586 1.00 0.00 H new ATOM 0 HB VAL X 3 15.401 0.189 -0.930 1.00 0.00 H new ATOM 0 HG11 VAL X 3 14.168 2.324 -1.300 1.00 0.00 H new ATOM 0 HG12 VAL X 3 15.908 2.506 -1.630 1.00 0.00 H new ATOM 0 HG13 VAL X 3 14.756 2.360 -2.979 1.00 0.00 H new ATOM 0 HG21 VAL X 3 13.029 0.176 -1.679 1.00 0.00 H new ATOM 0 HG22 VAL X 3 13.573 0.150 -3.373 1.00 0.00 H new ATOM 0 HG23 VAL X 3 13.923 -1.229 -2.305 1.00 0.00 H new ATOM 62 N PRO X 4 17.225 -1.858 -1.760 1.00 0.00 N ATOM 63 CA PRO X 4 17.485 -3.307 -1.554 1.00 0.00 C ATOM 64 C PRO X 4 16.276 -3.957 -0.857 1.00 0.00 C ATOM 65 O PRO X 4 15.228 -3.344 -0.732 1.00 0.00 O ATOM 66 CB PRO X 4 18.724 -3.316 -0.657 1.00 0.00 C ATOM 67 CG PRO X 4 18.709 -2.008 0.070 1.00 0.00 C ATOM 68 CD PRO X 4 17.861 -1.041 -0.713 1.00 0.00 C ATOM 0 HA PRO X 4 17.639 -3.867 -2.476 1.00 0.00 H new ATOM 0 HB2 PRO X 4 18.695 -4.152 0.042 1.00 0.00 H new ATOM 0 HB3 PRO X 4 19.634 -3.425 -1.247 1.00 0.00 H new ATOM 0 HG2 PRO X 4 18.308 -2.137 1.075 1.00 0.00 H new ATOM 0 HG3 PRO X 4 19.723 -1.622 0.178 1.00 0.00 H new ATOM 0 HD2 PRO X 4 17.116 -0.564 -0.077 1.00 0.00 H new ATOM 0 HD3 PRO X 4 18.467 -0.245 -1.146 1.00 0.00 H new ATOM 76 N GLY X 5 16.414 -5.184 -0.399 1.00 0.00 N ATOM 77 CA GLY X 5 15.286 -5.889 0.298 1.00 0.00 C ATOM 78 C GLY X 5 14.742 -5.036 1.460 1.00 0.00 C ATOM 79 O GLY X 5 13.562 -5.086 1.756 1.00 0.00 O ATOM 0 H GLY X 5 17.271 -5.732 -0.480 1.00 0.00 H new ATOM 0 HA2 GLY X 5 14.486 -6.096 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY X 5 15.631 -6.851 0.678 1.00 0.00 H new ATOM 83 N ALA X 6 15.598 -4.263 2.104 1.00 0.00 N ATOM 84 CA ALA X 6 15.183 -3.384 3.253 1.00 0.00 C ATOM 85 C ALA X 6 13.913 -2.589 2.931 1.00 0.00 C ATOM 86 O ALA X 6 12.935 -2.654 3.653 1.00 0.00 O ATOM 87 CB ALA X 6 16.362 -2.431 3.476 1.00 0.00 C ATOM 0 H ALA X 6 16.590 -4.205 1.873 1.00 0.00 H new ATOM 0 HA ALA X 6 14.952 -3.978 4.137 1.00 0.00 H new ATOM 0 HB1 ALA X 6 16.134 -1.756 4.301 1.00 0.00 H new ATOM 0 HB2 ALA X 6 17.256 -3.007 3.715 1.00 0.00 H new ATOM 0 HB3 ALA X 6 16.537 -1.850 2.570 1.00 0.00 H new ATOM 93 N ALA X 7 13.931 -1.848 1.853 1.00 0.00 N ATOM 94 CA ALA X 7 12.731 -1.041 1.459 1.00 0.00 C ATOM 95 C ALA X 7 11.963 -1.696 0.298 1.00 0.00 C ATOM 96 O ALA X 7 11.014 -1.127 -0.203 1.00 0.00 O ATOM 97 CB ALA X 7 13.270 0.335 1.056 1.00 0.00 C ATOM 0 H ALA X 7 14.729 -1.765 1.223 1.00 0.00 H new ATOM 0 HA ALA X 7 12.019 -0.969 2.281 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.442 0.977 0.756 1.00 0.00 H new ATOM 0 HB2 ALA X 7 13.789 0.785 1.903 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.964 0.224 0.222 1.00 0.00 H new ATOM 103 N TYR X 8 12.345 -2.880 -0.131 1.00 0.00 N ATOM 104 CA TYR X 8 11.610 -3.551 -1.253 1.00 0.00 C ATOM 105 C TYR X 8 10.267 -4.067 -0.735 1.00 0.00 C ATOM 106 O TYR X 8 9.252 -3.944 -1.397 1.00 0.00 O ATOM 107 CB TYR X 8 12.494 -4.713 -1.729 1.00 0.00 C ATOM 108 CG TYR X 8 12.780 -4.573 -3.208 1.00 0.00 C ATOM 109 CD1 TYR X 8 11.723 -4.482 -4.123 1.00 0.00 C ATOM 110 CD2 TYR X 8 14.102 -4.537 -3.663 1.00 0.00 C ATOM 111 CE1 TYR X 8 11.992 -4.353 -5.491 1.00 0.00 C ATOM 112 CE2 TYR X 8 14.370 -4.408 -5.031 1.00 0.00 C ATOM 113 CZ TYR X 8 13.315 -4.316 -5.944 1.00 0.00 C ATOM 114 OH TYR X 8 13.581 -4.190 -7.292 1.00 0.00 O ATOM 0 H TYR X 8 13.132 -3.408 0.247 1.00 0.00 H new ATOM 0 HA TYR X 8 11.411 -2.865 -2.077 1.00 0.00 H new ATOM 0 HB2 TYR X 8 13.429 -4.723 -1.169 1.00 0.00 H new ATOM 0 HB3 TYR X 8 11.996 -5.663 -1.535 1.00 0.00 H new ATOM 0 HD1 TYR X 8 10.702 -4.511 -3.773 1.00 0.00 H new ATOM 0 HD2 TYR X 8 14.917 -4.609 -2.958 1.00 0.00 H new ATOM 0 HE1 TYR X 8 11.178 -4.282 -6.197 1.00 0.00 H new ATOM 0 HE2 TYR X 8 15.391 -4.380 -5.381 1.00 0.00 H new ATOM 0 HH TYR X 8 14.551 -4.180 -7.435 1.00 0.00 H new ATOM 124 N ALA X 9 10.265 -4.630 0.448 1.00 0.00 N ATOM 125 CA ALA X 9 8.997 -5.154 1.048 1.00 0.00 C ATOM 126 C ALA X 9 8.130 -3.976 1.509 1.00 0.00 C ATOM 127 O ALA X 9 6.925 -3.983 1.344 1.00 0.00 O ATOM 128 CB ALA X 9 9.416 -6.025 2.237 1.00 0.00 C ATOM 0 H ALA X 9 11.094 -4.750 1.029 1.00 0.00 H new ATOM 0 HA ALA X 9 8.411 -5.734 0.335 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.528 -6.437 2.717 1.00 0.00 H new ATOM 0 HB2 ALA X 9 10.050 -6.839 1.886 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.969 -5.419 2.955 1.00 0.00 H new ATOM 134 N LEU X 10 8.753 -2.967 2.073 1.00 0.00 N ATOM 135 CA LEU X 10 8.004 -1.756 2.551 1.00 0.00 C ATOM 136 C LEU X 10 7.326 -1.058 1.365 1.00 0.00 C ATOM 137 O LEU X 10 6.213 -0.580 1.477 1.00 0.00 O ATOM 138 CB LEU X 10 9.052 -0.827 3.184 1.00 0.00 C ATOM 139 CG LEU X 10 8.676 -0.484 4.634 1.00 0.00 C ATOM 140 CD1 LEU X 10 7.279 0.147 4.694 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.698 -1.757 5.486 1.00 0.00 C ATOM 0 H LEU X 10 9.761 -2.930 2.225 1.00 0.00 H new ATOM 0 HA LEU X 10 7.226 -2.023 3.267 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.030 -1.307 3.162 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.133 0.089 2.599 1.00 0.00 H new ATOM 0 HG LEU X 10 9.401 0.231 5.022 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.030 0.383 5.729 1.00 0.00 H new ATOM 0 HD12 LEU X 10 7.267 1.061 4.100 1.00 0.00 H new ATOM 0 HD13 LEU X 10 6.546 -0.554 4.296 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.431 -1.512 6.514 1.00 0.00 H new ATOM 0 HD22 LEU X 10 7.981 -2.475 5.087 1.00 0.00 H new ATOM 0 HD23 LEU X 10 9.697 -2.192 5.465 1.00 0.00 H new ATOM 153 N TYR X 11 7.993 -1.006 0.235 1.00 0.00 N ATOM 154 CA TYR X 11 7.404 -0.348 -0.975 1.00 0.00 C ATOM 155 C TYR X 11 6.450 -1.299 -1.728 1.00 0.00 C ATOM 156 O TYR X 11 5.903 -0.933 -2.752 1.00 0.00 O ATOM 157 CB TYR X 11 8.608 0.048 -1.842 1.00 0.00 C ATOM 158 CG TYR X 11 9.156 1.382 -1.380 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.719 1.510 -0.101 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.101 2.493 -2.229 1.00 0.00 C ATOM 161 CE1 TYR X 11 10.225 2.741 0.325 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.608 3.725 -1.801 1.00 0.00 C ATOM 163 CZ TYR X 11 10.170 3.850 -0.525 1.00 0.00 C ATOM 164 OH TYR X 11 10.669 5.067 -0.107 1.00 0.00 O ATOM 0 H TYR X 11 8.926 -1.394 0.099 1.00 0.00 H new ATOM 0 HA TYR X 11 6.797 0.518 -0.709 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.382 -0.716 -1.776 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.310 0.110 -2.889 1.00 0.00 H new ATOM 0 HD1 TYR X 11 9.761 0.654 0.556 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.668 2.400 -3.214 1.00 0.00 H new ATOM 0 HE1 TYR X 11 10.658 2.836 1.310 1.00 0.00 H new ATOM 0 HE2 TYR X 11 9.566 4.582 -2.457 1.00 0.00 H new ATOM 0 HH TYR X 11 10.553 5.730 -0.819 1.00 0.00 H new ATOM 174 N GLY X 12 6.242 -2.501 -1.233 1.00 0.00 N ATOM 175 CA GLY X 12 5.324 -3.474 -1.904 1.00 0.00 C ATOM 176 C GLY X 12 3.970 -3.480 -1.180 1.00 0.00 C ATOM 177 O GLY X 12 2.930 -3.548 -1.808 1.00 0.00 O ATOM 0 H GLY X 12 6.678 -2.850 -0.380 1.00 0.00 H new ATOM 0 HA2 GLY X 12 5.188 -3.201 -2.950 1.00 0.00 H new ATOM 0 HA3 GLY X 12 5.761 -4.472 -1.890 1.00 0.00 H new ATOM 181 N VAL X 13 3.979 -3.406 0.133 1.00 0.00 N ATOM 182 CA VAL X 13 2.692 -3.402 0.908 1.00 0.00 C ATOM 183 C VAL X 13 2.048 -2.005 0.903 1.00 0.00 C ATOM 184 O VAL X 13 0.845 -1.881 1.032 1.00 0.00 O ATOM 185 CB VAL X 13 3.026 -3.857 2.345 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.708 -5.229 2.324 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.954 -2.850 3.042 1.00 0.00 C ATOM 0 H VAL X 13 4.823 -3.348 0.702 1.00 0.00 H new ATOM 0 HA VAL X 13 1.968 -4.078 0.453 1.00 0.00 H new ATOM 0 HB VAL X 13 2.089 -3.919 2.898 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.938 -5.537 3.344 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.041 -5.960 1.866 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.631 -5.168 1.747 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.173 -3.196 4.052 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.883 -2.762 2.479 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.465 -1.877 3.089 1.00 0.00 H new ATOM 197 N TRP X 14 2.841 -0.967 0.755 1.00 0.00 N ATOM 198 CA TRP X 14 2.305 0.438 0.737 1.00 0.00 C ATOM 199 C TRP X 14 1.277 0.654 -0.392 1.00 0.00 C ATOM 200 O TRP X 14 0.196 1.143 -0.122 1.00 0.00 O ATOM 201 CB TRP X 14 3.523 1.354 0.536 1.00 0.00 C ATOM 202 CG TRP X 14 3.117 2.800 0.588 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.664 3.772 -0.175 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.103 3.455 1.416 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.058 4.977 0.126 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.091 4.836 1.099 1.00 0.00 C ATOM 207 CE3 TRP X 14 1.205 2.998 2.398 1.00 0.00 C ATOM 208 CZ2 TRP X 14 1.220 5.725 1.733 1.00 0.00 C ATOM 209 CZ3 TRP X 14 0.329 3.889 3.035 1.00 0.00 C ATOM 210 CH2 TRP X 14 0.337 5.249 2.705 1.00 0.00 C ATOM 0 H TRP X 14 3.853 -1.034 0.644 1.00 0.00 H new ATOM 0 HA TRP X 14 1.778 0.655 1.666 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.267 1.152 1.307 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.992 1.138 -0.424 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.449 3.630 -0.903 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.297 5.864 -0.318 1.00 0.00 H new ATOM 0 HE3 TRP X 14 1.190 1.951 2.664 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.229 6.773 1.473 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -0.356 3.523 3.785 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -0.339 5.930 3.201 1.00 0.00 H new ATOM 221 N PRO X 15 1.628 0.297 -1.615 1.00 0.00 N ATOM 222 CA PRO X 15 0.691 0.480 -2.762 1.00 0.00 C ATOM 223 C PRO X 15 -0.561 -0.395 -2.602 1.00 0.00 C ATOM 224 O PRO X 15 -1.620 -0.028 -3.076 1.00 0.00 O ATOM 225 CB PRO X 15 1.533 0.112 -3.984 1.00 0.00 C ATOM 226 CG PRO X 15 2.598 -0.785 -3.454 1.00 0.00 C ATOM 227 CD PRO X 15 2.896 -0.310 -2.058 1.00 0.00 C ATOM 0 HA PRO X 15 0.296 1.493 -2.842 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.932 -0.391 -4.742 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.959 0.999 -4.453 1.00 0.00 H new ATOM 0 HG2 PRO X 15 2.265 -1.823 -3.448 1.00 0.00 H new ATOM 0 HG3 PRO X 15 3.490 -0.740 -4.079 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.193 -1.134 -1.410 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.711 0.413 -2.047 1.00 0.00 H new ATOM 235 N LEU X 16 -0.465 -1.523 -1.928 1.00 0.00 N ATOM 236 CA LEU X 16 -1.675 -2.384 -1.732 1.00 0.00 C ATOM 237 C LEU X 16 -2.610 -1.661 -0.763 1.00 0.00 C ATOM 238 O LEU X 16 -3.803 -1.581 -0.984 1.00 0.00 O ATOM 239 CB LEU X 16 -1.181 -3.715 -1.150 1.00 0.00 C ATOM 240 CG LEU X 16 -1.828 -4.886 -1.899 1.00 0.00 C ATOM 241 CD1 LEU X 16 -1.240 -4.997 -3.309 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.560 -6.187 -1.137 1.00 0.00 C ATOM 0 H LEU X 16 0.394 -1.880 -1.509 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.218 -2.573 -2.658 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.096 -3.776 -1.230 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.426 -3.771 -0.089 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.902 -4.713 -1.971 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -1.706 -5.832 -3.833 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -1.430 -4.074 -3.856 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -0.165 -5.165 -3.243 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.019 -7.021 -1.668 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -0.485 -6.351 -1.064 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.985 -6.116 -0.136 1.00 0.00 H new ATOM 254 N LEU X 17 -2.052 -1.113 0.289 1.00 0.00 N ATOM 255 CA LEU X 17 -2.868 -0.351 1.285 1.00 0.00 C ATOM 256 C LEU X 17 -3.371 0.922 0.596 1.00 0.00 C ATOM 257 O LEU X 17 -4.492 1.343 0.802 1.00 0.00 O ATOM 258 CB LEU X 17 -1.929 -0.024 2.456 1.00 0.00 C ATOM 259 CG LEU X 17 -2.577 -0.440 3.780 1.00 0.00 C ATOM 260 CD1 LEU X 17 -2.529 -1.963 3.930 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.817 0.208 4.941 1.00 0.00 C ATOM 0 H LEU X 17 -1.056 -1.162 0.502 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.730 -0.907 1.653 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.980 -0.544 2.327 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.709 1.043 2.469 1.00 0.00 H new ATOM 0 HG LEU X 17 -3.616 -0.112 3.789 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -2.992 -2.250 4.874 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -3.069 -2.427 3.105 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -1.492 -2.297 3.918 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -2.276 -0.086 5.885 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -0.778 -0.121 4.924 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -1.856 1.293 4.841 1.00 0.00 H new ATOM 273 N LEU X 18 -2.540 1.507 -0.241 1.00 0.00 N ATOM 274 CA LEU X 18 -2.933 2.738 -0.997 1.00 0.00 C ATOM 275 C LEU X 18 -4.145 2.372 -1.864 1.00 0.00 C ATOM 276 O LEU X 18 -5.115 3.103 -1.924 1.00 0.00 O ATOM 277 CB LEU X 18 -1.728 3.095 -1.880 1.00 0.00 C ATOM 278 CG LEU X 18 -0.729 3.973 -1.115 1.00 0.00 C ATOM 279 CD1 LEU X 18 0.546 4.143 -1.947 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.336 5.354 -0.849 1.00 0.00 C ATOM 0 H LEU X 18 -1.594 1.176 -0.432 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.194 3.578 -0.353 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.234 2.183 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.069 3.619 -2.773 1.00 0.00 H new ATOM 0 HG LEU X 18 -0.494 3.492 -0.166 1.00 0.00 H new ATOM 0 HD11 LEU X 18 1.255 4.767 -1.403 1.00 0.00 H new ATOM 0 HD12 LEU X 18 0.991 3.166 -2.134 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.300 4.617 -2.897 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.618 5.968 -0.306 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -1.579 5.833 -1.797 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.243 5.244 -0.255 1.00 0.00 H new ATOM 292 N LEU X 19 -4.088 1.222 -2.514 1.00 0.00 N ATOM 293 CA LEU X 19 -5.227 0.755 -3.368 1.00 0.00 C ATOM 294 C LEU X 19 -6.427 0.484 -2.459 1.00 0.00 C ATOM 295 O LEU X 19 -7.540 0.890 -2.737 1.00 0.00 O ATOM 296 CB LEU X 19 -4.746 -0.548 -4.021 1.00 0.00 C ATOM 297 CG LEU X 19 -5.427 -0.741 -5.380 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.554 -1.629 -6.269 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.789 -1.413 -5.178 1.00 0.00 C ATOM 0 H LEU X 19 -3.291 0.586 -2.485 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.522 1.484 -4.122 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.664 -0.522 -4.149 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -4.970 -1.394 -3.371 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.564 0.230 -5.856 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.039 -1.766 -7.235 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.583 -1.156 -6.414 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.417 -2.599 -5.791 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.274 -1.550 -6.145 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.649 -2.383 -4.701 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.415 -0.784 -4.544 1.00 0.00 H new ATOM 311 N LEU X 20 -6.174 -0.196 -1.368 1.00 0.00 N ATOM 312 CA LEU X 20 -7.247 -0.529 -0.372 1.00 0.00 C ATOM 313 C LEU X 20 -7.888 0.760 0.169 1.00 0.00 C ATOM 314 O LEU X 20 -9.080 0.807 0.406 1.00 0.00 O ATOM 315 CB LEU X 20 -6.537 -1.286 0.758 1.00 0.00 C ATOM 316 CG LEU X 20 -6.814 -2.788 0.640 1.00 0.00 C ATOM 317 CD1 LEU X 20 -5.775 -3.567 1.449 1.00 0.00 C ATOM 318 CD2 LEU X 20 -8.213 -3.094 1.183 1.00 0.00 C ATOM 0 H LEU X 20 -5.248 -0.543 -1.118 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.045 -1.123 -0.818 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.464 -1.101 0.712 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.882 -0.919 1.725 1.00 0.00 H new ATOM 0 HG LEU X 20 -6.756 -3.084 -0.407 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -5.974 -4.635 1.364 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -4.778 -3.352 1.064 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -5.832 -3.270 2.496 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.410 -4.163 1.099 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.270 -2.796 2.230 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -8.956 -2.542 0.607 1.00 0.00 H new ATOM 330 N LEU X 21 -7.100 1.796 0.361 1.00 0.00 N ATOM 331 CA LEU X 21 -7.641 3.095 0.883 1.00 0.00 C ATOM 332 C LEU X 21 -8.662 3.709 -0.090 1.00 0.00 C ATOM 333 O LEU X 21 -9.521 4.469 0.318 1.00 0.00 O ATOM 334 CB LEU X 21 -6.423 4.012 1.051 1.00 0.00 C ATOM 335 CG LEU X 21 -6.730 5.097 2.089 1.00 0.00 C ATOM 336 CD1 LEU X 21 -6.368 4.591 3.488 1.00 0.00 C ATOM 337 CD2 LEU X 21 -5.910 6.351 1.777 1.00 0.00 C ATOM 0 H LEU X 21 -6.097 1.796 0.176 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.172 2.953 1.824 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.558 3.429 1.366 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.167 4.471 0.096 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.793 5.336 2.053 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -6.588 5.365 4.223 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -6.952 3.699 3.715 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -5.306 4.348 3.523 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.129 7.122 2.516 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -4.848 6.109 1.810 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -6.168 6.717 0.783 1.00 0.00 H new ATOM 349 N ALA X 22 -8.576 3.386 -1.358 1.00 0.00 N ATOM 350 CA ALA X 22 -9.541 3.943 -2.363 1.00 0.00 C ATOM 351 C ALA X 22 -10.543 2.873 -2.839 1.00 0.00 C ATOM 352 O ALA X 22 -11.170 3.032 -3.872 1.00 0.00 O ATOM 353 CB ALA X 22 -8.671 4.430 -3.526 1.00 0.00 C ATOM 0 H ALA X 22 -7.874 2.755 -1.744 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.143 4.745 -1.936 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.307 4.852 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.980 5.193 -3.168 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.107 3.592 -3.934 1.00 0.00 H new ATOM 359 N LEU X 23 -10.712 1.794 -2.103 1.00 0.00 N ATOM 360 CA LEU X 23 -11.682 0.727 -2.521 1.00 0.00 C ATOM 361 C LEU X 23 -12.635 0.346 -1.362 1.00 0.00 C ATOM 362 O LEU X 23 -12.737 -0.806 -0.980 1.00 0.00 O ATOM 363 CB LEU X 23 -10.782 -0.436 -2.908 1.00 0.00 C ATOM 364 CG LEU X 23 -11.297 -1.170 -4.160 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.741 -1.641 -3.957 1.00 0.00 C ATOM 366 CD2 LEU X 23 -11.232 -0.239 -5.377 1.00 0.00 C ATOM 0 H LEU X 23 -10.219 1.608 -1.230 1.00 0.00 H new ATOM 0 HA LEU X 23 -12.336 1.043 -3.333 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.773 -0.068 -3.093 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.718 -1.138 -2.076 1.00 0.00 H new ATOM 0 HG LEU X 23 -10.663 -2.040 -4.330 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -13.085 -2.157 -4.853 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -12.786 -2.322 -3.107 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -13.381 -0.780 -3.766 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.598 -0.766 -6.258 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -11.851 0.640 -5.196 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -10.200 0.072 -5.543 1.00 0.00 H new ATOM 378 N PRO X 24 -13.307 1.346 -0.849 1.00 0.00 N ATOM 379 CA PRO X 24 -14.278 1.168 0.270 1.00 0.00 C ATOM 380 C PRO X 24 -15.548 0.445 -0.221 1.00 0.00 C ATOM 381 O PRO X 24 -16.071 0.777 -1.270 1.00 0.00 O ATOM 382 CB PRO X 24 -14.587 2.604 0.696 1.00 0.00 C ATOM 383 CG PRO X 24 -14.310 3.434 -0.516 1.00 0.00 C ATOM 384 CD PRO X 24 -13.213 2.740 -1.272 1.00 0.00 C ATOM 0 HA PRO X 24 -13.890 0.559 1.087 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -15.624 2.706 1.016 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -13.962 2.910 1.535 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -15.204 3.530 -1.132 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -14.008 4.442 -0.234 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -13.349 2.839 -2.349 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -12.237 3.163 -1.034 1.00 0.00 H new ATOM 392 N PRO X 25 -16.006 -0.524 0.548 1.00 0.00 N ATOM 393 CA PRO X 25 -17.224 -1.293 0.173 1.00 0.00 C ATOM 394 C PRO X 25 -18.514 -0.517 0.496 1.00 0.00 C ATOM 395 O PRO X 25 -19.153 0.013 -0.394 1.00 0.00 O ATOM 396 CB PRO X 25 -17.085 -2.585 0.982 1.00 0.00 C ATOM 397 CG PRO X 25 -16.218 -2.245 2.155 1.00 0.00 C ATOM 398 CD PRO X 25 -15.443 -0.996 1.824 1.00 0.00 C ATOM 0 HA PRO X 25 -17.301 -1.484 -0.897 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.060 -2.948 1.309 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -16.636 -3.376 0.381 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -16.827 -2.089 3.045 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -15.537 -3.067 2.375 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -15.553 -0.245 2.606 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -14.377 -1.206 1.731 1.00 0.00 H new ATOM 406 N ARG X 26 -18.892 -0.450 1.744 1.00 0.00 N ATOM 407 CA ARG X 26 -20.137 0.288 2.140 1.00 0.00 C ATOM 408 C ARG X 26 -19.800 1.545 2.961 1.00 0.00 C ATOM 409 O ARG X 26 -20.580 2.477 2.999 1.00 0.00 O ATOM 410 CB ARG X 26 -20.956 -0.705 2.974 1.00 0.00 C ATOM 411 CG ARG X 26 -22.277 -1.020 2.260 1.00 0.00 C ATOM 412 CD ARG X 26 -22.265 -2.464 1.739 1.00 0.00 C ATOM 413 NE ARG X 26 -22.165 -2.352 0.254 1.00 0.00 N ATOM 414 CZ ARG X 26 -23.164 -2.721 -0.505 1.00 0.00 C ATOM 415 NH1 ARG X 26 -23.320 -3.986 -0.806 1.00 0.00 N ATOM 416 NH2 ARG X 26 -24.001 -1.823 -0.958 1.00 0.00 N ATOM 0 H ARG X 26 -18.387 -0.879 2.520 1.00 0.00 H new ATOM 0 HA ARG X 26 -20.690 0.634 1.267 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -20.387 -1.622 3.126 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -21.156 -0.287 3.960 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -23.112 -0.880 2.946 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -22.425 -0.328 1.431 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -21.422 -3.022 2.148 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -23.171 -2.994 2.032 1.00 0.00 H new ATOM 0 HE ARG X 26 -21.313 -1.986 -0.171 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -22.663 -4.680 -0.449 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -24.098 -4.277 -1.398 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -23.873 -0.840 -0.719 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -24.782 -2.106 -1.550 1.00 0.00 H new ATOM 430 N ALA X 27 -18.652 1.582 3.608 1.00 0.00 N ATOM 431 CA ALA X 27 -18.263 2.778 4.422 1.00 0.00 C ATOM 432 C ALA X 27 -17.422 3.749 3.575 1.00 0.00 C ATOM 433 O ALA X 27 -16.404 4.251 4.013 1.00 0.00 O ATOM 434 CB ALA X 27 -17.451 2.215 5.593 1.00 0.00 C ATOM 0 H ALA X 27 -17.966 0.827 3.604 1.00 0.00 H new ATOM 0 HA ALA X 27 -19.127 3.344 4.771 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -17.128 3.032 6.238 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -18.069 1.523 6.165 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -16.577 1.688 5.210 1.00 0.00 H new ATOM 440 N TYR X 28 -17.852 4.014 2.364 1.00 0.00 N ATOM 441 CA TYR X 28 -17.105 4.953 1.462 1.00 0.00 C ATOM 442 C TYR X 28 -17.502 6.419 1.721 1.00 0.00 C ATOM 443 O TYR X 28 -16.746 7.315 1.392 1.00 0.00 O ATOM 444 CB TYR X 28 -17.440 4.533 0.015 1.00 0.00 C ATOM 445 CG TYR X 28 -18.918 4.691 -0.288 1.00 0.00 C ATOM 446 CD1 TYR X 28 -19.442 5.950 -0.613 1.00 0.00 C ATOM 447 CD2 TYR X 28 -19.763 3.574 -0.245 1.00 0.00 C ATOM 448 CE1 TYR X 28 -20.805 6.090 -0.890 1.00 0.00 C ATOM 449 CE2 TYR X 28 -21.127 3.716 -0.523 1.00 0.00 C ATOM 450 CZ TYR X 28 -21.648 4.974 -0.845 1.00 0.00 C ATOM 451 OH TYR X 28 -22.994 5.109 -1.117 1.00 0.00 O ATOM 0 H TYR X 28 -18.698 3.616 1.956 1.00 0.00 H new ATOM 0 HA TYR X 28 -16.033 4.894 1.648 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -16.859 5.136 -0.683 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -17.146 3.495 -0.140 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -18.792 6.812 -0.649 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -19.361 2.603 0.003 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -21.208 7.061 -1.139 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -21.778 2.855 -0.489 1.00 0.00 H new ATOM 0 HH TYR X 28 -23.432 4.236 -1.042 1.00 0.00 H new ATOM 461 N ALA X 29 -18.671 6.655 2.297 1.00 0.00 N ATOM 462 CA ALA X 29 -19.168 8.041 2.595 1.00 0.00 C ATOM 463 C ALA X 29 -19.474 8.799 1.290 1.00 0.00 C ATOM 464 O ALA X 29 -18.572 9.388 0.713 1.00 0.00 O ATOM 465 CB ALA X 29 -18.081 8.732 3.435 1.00 0.00 C ATOM 466 OXT ALA X 29 -20.624 8.774 0.886 1.00 0.00 O ATOM 0 H ALA X 29 -19.316 5.917 2.579 1.00 0.00 H new ATOM 0 HA ALA X 29 -20.104 8.020 3.153 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -18.398 9.746 3.677 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -17.922 8.172 4.356 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -17.151 8.768 2.868 1.00 0.00 H new TER 472 ALA X 29