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 17.239 -2.971 -5.700 1.00 0.00 N ATOM 2 CA ARG X 1 18.654 -3.414 -5.904 1.00 0.00 C ATOM 3 C ARG X 1 19.173 -4.119 -4.641 1.00 0.00 C ATOM 4 O ARG X 1 19.623 -3.474 -3.713 1.00 0.00 O ATOM 5 CB ARG X 1 19.463 -2.138 -6.179 1.00 0.00 C ATOM 6 CG ARG X 1 19.494 -1.840 -7.682 1.00 0.00 C ATOM 7 CD ARG X 1 20.065 -0.436 -7.926 1.00 0.00 C ATOM 8 NE ARG X 1 21.549 -0.569 -7.818 1.00 0.00 N ATOM 9 CZ ARG X 1 22.252 0.364 -7.227 1.00 0.00 C ATOM 10 NH1 ARG X 1 22.420 0.330 -5.929 1.00 0.00 N ATOM 11 NH2 ARG X 1 22.784 1.325 -7.939 1.00 0.00 N ATOM 0 H1 ARG X 1 16.897 -2.495 -6.559 1.00 0.00 H new ATOM 0 H2 ARG X 1 16.641 -3.799 -5.501 1.00 0.00 H new ATOM 0 H3 ARG X 1 17.194 -2.311 -4.898 1.00 0.00 H new ATOM 0 HA ARG X 1 18.740 -4.121 -6.729 1.00 0.00 H new ATOM 0 HB2 ARG X 1 19.022 -1.297 -5.644 1.00 0.00 H new ATOM 0 HB3 ARG X 1 20.480 -2.256 -5.804 1.00 0.00 H new ATOM 0 HG2 ARG X 1 20.103 -2.584 -8.196 1.00 0.00 H new ATOM 0 HG3 ARG X 1 18.488 -1.910 -8.096 1.00 0.00 H new ATOM 0 HD2 ARG X 1 19.777 -0.064 -8.909 1.00 0.00 H new ATOM 0 HD3 ARG X 1 19.683 0.273 -7.192 1.00 0.00 H new ATOM 0 HE ARG X 1 22.016 -1.389 -8.206 1.00 0.00 H new ATOM 0 HH11 ARG X 1 22.004 -0.422 -5.380 1.00 0.00 H new ATOM 0 HH12 ARG X 1 22.967 1.056 -5.466 1.00 0.00 H new ATOM 0 HH21 ARG X 1 22.650 1.345 -8.950 1.00 0.00 H new ATOM 0 HH22 ARG X 1 23.332 2.054 -7.483 1.00 0.00 H new ATOM 27 N LEU X 2 19.105 -5.435 -4.614 1.00 0.00 N ATOM 28 CA LEU X 2 19.580 -6.240 -3.435 1.00 0.00 C ATOM 29 C LEU X 2 18.974 -5.725 -2.115 1.00 0.00 C ATOM 30 O LEU X 2 19.627 -5.048 -1.339 1.00 0.00 O ATOM 31 CB LEU X 2 21.113 -6.119 -3.447 1.00 0.00 C ATOM 32 CG LEU X 2 21.726 -7.100 -2.440 1.00 0.00 C ATOM 33 CD1 LEU X 2 21.743 -8.512 -3.032 1.00 0.00 C ATOM 34 CD2 LEU X 2 23.159 -6.667 -2.120 1.00 0.00 C ATOM 0 H LEU X 2 18.731 -5.997 -5.379 1.00 0.00 H new ATOM 0 HA LEU X 2 19.264 -7.281 -3.507 1.00 0.00 H new ATOM 0 HB2 LEU X 2 21.494 -6.326 -4.447 1.00 0.00 H new ATOM 0 HB3 LEU X 2 21.407 -5.099 -3.199 1.00 0.00 H new ATOM 0 HG LEU X 2 21.128 -7.100 -1.529 1.00 0.00 H new ATOM 0 HD11 LEU X 2 22.180 -9.203 -2.311 1.00 0.00 H new ATOM 0 HD12 LEU X 2 20.724 -8.823 -3.261 1.00 0.00 H new ATOM 0 HD13 LEU X 2 22.338 -8.516 -3.945 1.00 0.00 H new ATOM 0 HD21 LEU X 2 23.598 -7.362 -1.404 1.00 0.00 H new ATOM 0 HD22 LEU X 2 23.752 -6.666 -3.035 1.00 0.00 H new ATOM 0 HD23 LEU X 2 23.149 -5.664 -1.693 1.00 0.00 H new ATOM 46 N VAL X 3 17.728 -6.049 -1.858 1.00 0.00 N ATOM 47 CA VAL X 3 17.060 -5.593 -0.594 1.00 0.00 C ATOM 48 C VAL X 3 16.456 -6.799 0.157 1.00 0.00 C ATOM 49 O VAL X 3 15.562 -7.452 -0.347 1.00 0.00 O ATOM 50 CB VAL X 3 15.983 -4.571 -1.011 1.00 0.00 C ATOM 51 CG1 VAL X 3 16.657 -3.313 -1.571 1.00 0.00 C ATOM 52 CG2 VAL X 3 15.044 -5.148 -2.082 1.00 0.00 C ATOM 0 H VAL X 3 17.141 -6.613 -2.473 1.00 0.00 H new ATOM 0 HA VAL X 3 17.767 -5.129 0.093 1.00 0.00 H new ATOM 0 HB VAL X 3 15.394 -4.328 -0.126 1.00 0.00 H new ATOM 0 HG11 VAL X 3 15.894 -2.592 -1.865 1.00 0.00 H new ATOM 0 HG12 VAL X 3 17.297 -2.872 -0.807 1.00 0.00 H new ATOM 0 HG13 VAL X 3 17.259 -3.579 -2.440 1.00 0.00 H new ATOM 0 HG21 VAL X 3 14.298 -4.401 -2.352 1.00 0.00 H new ATOM 0 HG22 VAL X 3 15.622 -5.419 -2.965 1.00 0.00 H new ATOM 0 HG23 VAL X 3 14.545 -6.034 -1.689 1.00 0.00 H new ATOM 62 N PRO X 4 16.974 -7.067 1.340 1.00 0.00 N ATOM 63 CA PRO X 4 16.486 -8.213 2.160 1.00 0.00 C ATOM 64 C PRO X 4 15.264 -7.822 3.015 1.00 0.00 C ATOM 65 O PRO X 4 15.346 -7.745 4.228 1.00 0.00 O ATOM 66 CB PRO X 4 17.697 -8.543 3.035 1.00 0.00 C ATOM 67 CG PRO X 4 18.493 -7.278 3.134 1.00 0.00 C ATOM 68 CD PRO X 4 18.053 -6.347 2.032 1.00 0.00 C ATOM 0 HA PRO X 4 16.145 -9.055 1.558 1.00 0.00 H new ATOM 0 HB2 PRO X 4 17.384 -8.885 4.021 1.00 0.00 H new ATOM 0 HB3 PRO X 4 18.290 -9.344 2.594 1.00 0.00 H new ATOM 0 HG2 PRO X 4 18.342 -6.811 4.107 1.00 0.00 H new ATOM 0 HG3 PRO X 4 19.558 -7.493 3.045 1.00 0.00 H new ATOM 0 HD2 PRO X 4 17.700 -5.397 2.434 1.00 0.00 H new ATOM 0 HD3 PRO X 4 18.876 -6.120 1.354 1.00 0.00 H new ATOM 76 N GLY X 5 14.132 -7.575 2.395 1.00 0.00 N ATOM 77 CA GLY X 5 12.909 -7.194 3.170 1.00 0.00 C ATOM 78 C GLY X 5 12.794 -5.670 3.335 1.00 0.00 C ATOM 79 O GLY X 5 11.695 -5.148 3.362 1.00 0.00 O ATOM 0 H GLY X 5 14.004 -7.621 1.384 1.00 0.00 H new ATOM 0 HA2 GLY X 5 12.023 -7.573 2.661 1.00 0.00 H new ATOM 0 HA3 GLY X 5 12.939 -7.665 4.152 1.00 0.00 H new ATOM 83 N ALA X 6 13.901 -4.959 3.449 1.00 0.00 N ATOM 84 CA ALA X 6 13.861 -3.464 3.620 1.00 0.00 C ATOM 85 C ALA X 6 12.979 -2.799 2.557 1.00 0.00 C ATOM 86 O ALA X 6 12.139 -1.976 2.869 1.00 0.00 O ATOM 87 CB ALA X 6 15.313 -2.992 3.496 1.00 0.00 C ATOM 0 H ALA X 6 14.840 -5.357 3.430 1.00 0.00 H new ATOM 0 HA ALA X 6 13.428 -3.192 4.583 1.00 0.00 H new ATOM 0 HB1 ALA X 6 15.355 -1.909 3.611 1.00 0.00 H new ATOM 0 HB2 ALA X 6 15.916 -3.463 4.272 1.00 0.00 H new ATOM 0 HB3 ALA X 6 15.703 -3.268 2.516 1.00 0.00 H new ATOM 93 N ALA X 7 13.166 -3.163 1.318 1.00 0.00 N ATOM 94 CA ALA X 7 12.346 -2.580 0.212 1.00 0.00 C ATOM 95 C ALA X 7 11.399 -3.652 -0.358 1.00 0.00 C ATOM 96 O ALA X 7 11.100 -3.665 -1.538 1.00 0.00 O ATOM 97 CB ALA X 7 13.357 -2.106 -0.836 1.00 0.00 C ATOM 0 H ALA X 7 13.860 -3.848 1.019 1.00 0.00 H new ATOM 0 HA ALA X 7 11.716 -1.756 0.546 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.827 -1.665 -1.680 1.00 0.00 H new ATOM 0 HB2 ALA X 7 14.018 -1.360 -0.393 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.948 -2.954 -1.182 1.00 0.00 H new ATOM 103 N TYR X 8 10.925 -4.546 0.481 1.00 0.00 N ATOM 104 CA TYR X 8 9.994 -5.622 0.020 1.00 0.00 C ATOM 105 C TYR X 8 8.620 -5.380 0.643 1.00 0.00 C ATOM 106 O TYR X 8 7.619 -5.326 -0.048 1.00 0.00 O ATOM 107 CB TYR X 8 10.609 -6.943 0.502 1.00 0.00 C ATOM 108 CG TYR X 8 10.743 -7.894 -0.663 1.00 0.00 C ATOM 109 CD1 TYR X 8 9.619 -8.581 -1.137 1.00 0.00 C ATOM 110 CD2 TYR X 8 11.991 -8.087 -1.270 1.00 0.00 C ATOM 111 CE1 TYR X 8 9.743 -9.460 -2.217 1.00 0.00 C ATOM 112 CE2 TYR X 8 12.113 -8.967 -2.350 1.00 0.00 C ATOM 113 CZ TYR X 8 10.989 -9.653 -2.824 1.00 0.00 C ATOM 114 OH TYR X 8 11.109 -10.521 -3.890 1.00 0.00 O ATOM 0 H TYR X 8 11.148 -4.574 1.476 1.00 0.00 H new ATOM 0 HA TYR X 8 9.864 -5.640 -1.062 1.00 0.00 H new ATOM 0 HB2 TYR X 8 11.586 -6.759 0.949 1.00 0.00 H new ATOM 0 HB3 TYR X 8 9.983 -7.386 1.276 1.00 0.00 H new ATOM 0 HD1 TYR X 8 8.657 -8.432 -0.669 1.00 0.00 H new ATOM 0 HD2 TYR X 8 12.858 -7.557 -0.904 1.00 0.00 H new ATOM 0 HE1 TYR X 8 8.876 -9.991 -2.583 1.00 0.00 H new ATOM 0 HE2 TYR X 8 13.075 -9.117 -2.818 1.00 0.00 H new ATOM 0 HH TYR X 8 12.040 -10.538 -4.195 1.00 0.00 H new ATOM 124 N ALA X 9 8.582 -5.219 1.941 1.00 0.00 N ATOM 125 CA ALA X 9 7.289 -4.957 2.647 1.00 0.00 C ATOM 126 C ALA X 9 6.883 -3.502 2.399 1.00 0.00 C ATOM 127 O ALA X 9 5.739 -3.206 2.118 1.00 0.00 O ATOM 128 CB ALA X 9 7.561 -5.207 4.134 1.00 0.00 C ATOM 0 H ALA X 9 9.400 -5.258 2.549 1.00 0.00 H new ATOM 0 HA ALA X 9 6.479 -5.596 2.296 1.00 0.00 H new ATOM 0 HB1 ALA X 9 6.649 -5.031 4.705 1.00 0.00 H new ATOM 0 HB2 ALA X 9 7.885 -6.238 4.276 1.00 0.00 H new ATOM 0 HB3 ALA X 9 8.342 -4.530 4.480 1.00 0.00 H new ATOM 134 N LEU X 10 7.835 -2.606 2.493 1.00 0.00 N ATOM 135 CA LEU X 10 7.568 -1.150 2.258 1.00 0.00 C ATOM 136 C LEU X 10 7.034 -0.946 0.833 1.00 0.00 C ATOM 137 O LEU X 10 6.045 -0.270 0.628 1.00 0.00 O ATOM 138 CB LEU X 10 8.926 -0.450 2.419 1.00 0.00 C ATOM 139 CG LEU X 10 8.786 0.760 3.346 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.163 1.151 3.888 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.191 1.935 2.562 1.00 0.00 C ATOM 0 H LEU X 10 8.803 -2.825 2.727 1.00 0.00 H new ATOM 0 HA LEU X 10 6.826 -0.752 2.950 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.658 -1.148 2.826 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.298 -0.131 1.445 1.00 0.00 H new ATOM 0 HG LEU X 10 8.129 0.508 4.178 1.00 0.00 H new ATOM 0 HD11 LEU X 10 10.063 2.013 4.548 1.00 0.00 H new ATOM 0 HD12 LEU X 10 10.586 0.315 4.445 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.822 1.405 3.058 1.00 0.00 H new ATOM 0 HD21 LEU X 10 8.090 2.798 3.220 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.849 2.188 1.730 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.210 1.656 2.177 1.00 0.00 H new ATOM 153 N TYR X 11 7.690 -1.537 -0.141 1.00 0.00 N ATOM 154 CA TYR X 11 7.246 -1.403 -1.568 1.00 0.00 C ATOM 155 C TYR X 11 5.948 -2.182 -1.821 1.00 0.00 C ATOM 156 O TYR X 11 5.136 -1.784 -2.635 1.00 0.00 O ATOM 157 CB TYR X 11 8.399 -1.964 -2.411 1.00 0.00 C ATOM 158 CG TYR X 11 9.386 -0.859 -2.719 1.00 0.00 C ATOM 159 CD1 TYR X 11 10.305 -0.447 -1.744 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.380 -0.243 -3.976 1.00 0.00 C ATOM 161 CE1 TYR X 11 11.216 0.577 -2.027 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.291 0.781 -4.259 1.00 0.00 C ATOM 163 CZ TYR X 11 11.209 1.192 -3.284 1.00 0.00 C ATOM 164 OH TYR X 11 12.106 2.203 -3.564 1.00 0.00 O ATOM 0 H TYR X 11 8.522 -2.112 -0.006 1.00 0.00 H new ATOM 0 HA TYR X 11 7.029 -0.366 -1.823 1.00 0.00 H new ATOM 0 HB2 TYR X 11 8.897 -2.771 -1.873 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.013 -2.389 -3.337 1.00 0.00 H new ATOM 0 HD1 TYR X 11 10.310 -0.920 -0.773 1.00 0.00 H new ATOM 0 HD2 TYR X 11 8.672 -0.558 -4.728 1.00 0.00 H new ATOM 0 HE1 TYR X 11 11.924 0.893 -1.275 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.286 1.255 -5.230 1.00 0.00 H new ATOM 0 HH TYR X 11 11.967 2.519 -4.481 1.00 0.00 H new ATOM 174 N GLY X 12 5.754 -3.278 -1.133 1.00 0.00 N ATOM 175 CA GLY X 12 4.516 -4.099 -1.314 1.00 0.00 C ATOM 176 C GLY X 12 3.321 -3.425 -0.626 1.00 0.00 C ATOM 177 O GLY X 12 2.215 -3.459 -1.133 1.00 0.00 O ATOM 0 H GLY X 12 6.410 -3.645 -0.443 1.00 0.00 H new ATOM 0 HA2 GLY X 12 4.308 -4.225 -2.376 1.00 0.00 H new ATOM 0 HA3 GLY X 12 4.669 -5.095 -0.898 1.00 0.00 H new ATOM 181 N VAL X 13 3.532 -2.814 0.518 1.00 0.00 N ATOM 182 CA VAL X 13 2.411 -2.134 1.248 1.00 0.00 C ATOM 183 C VAL X 13 2.094 -0.756 0.636 1.00 0.00 C ATOM 184 O VAL X 13 1.011 -0.239 0.837 1.00 0.00 O ATOM 185 CB VAL X 13 2.891 -2.007 2.708 1.00 0.00 C ATOM 186 CG1 VAL X 13 1.974 -1.076 3.511 1.00 0.00 C ATOM 187 CG2 VAL X 13 2.890 -3.387 3.372 1.00 0.00 C ATOM 0 H VAL X 13 4.439 -2.757 0.981 1.00 0.00 H new ATOM 0 HA VAL X 13 1.484 -2.703 1.179 1.00 0.00 H new ATOM 0 HB VAL X 13 3.898 -1.590 2.697 1.00 0.00 H new ATOM 0 HG11 VAL X 13 2.336 -1.005 4.537 1.00 0.00 H new ATOM 0 HG12 VAL X 13 1.974 -0.085 3.057 1.00 0.00 H new ATOM 0 HG13 VAL X 13 0.960 -1.475 3.511 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.230 -3.295 4.404 1.00 0.00 H new ATOM 0 HG22 VAL X 13 1.880 -3.797 3.358 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.560 -4.053 2.828 1.00 0.00 H new ATOM 197 N TRP X 14 3.010 -0.166 -0.097 1.00 0.00 N ATOM 198 CA TRP X 14 2.751 1.181 -0.712 1.00 0.00 C ATOM 199 C TRP X 14 1.528 1.175 -1.653 1.00 0.00 C ATOM 200 O TRP X 14 0.653 2.000 -1.486 1.00 0.00 O ATOM 201 CB TRP X 14 4.027 1.584 -1.465 1.00 0.00 C ATOM 202 CG TRP X 14 4.364 2.992 -1.093 1.00 0.00 C ATOM 203 CD1 TRP X 14 5.373 3.367 -0.273 1.00 0.00 C ATOM 204 CD2 TRP X 14 3.699 4.217 -1.513 1.00 0.00 C ATOM 205 NE1 TRP X 14 5.368 4.747 -0.162 1.00 0.00 N ATOM 206 CE2 TRP X 14 4.354 5.316 -0.909 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.603 4.479 -2.350 1.00 0.00 C ATOM 208 CZ2 TRP X 14 3.928 6.629 -1.132 1.00 0.00 C ATOM 209 CZ3 TRP X 14 2.179 5.795 -2.573 1.00 0.00 C ATOM 210 CH2 TRP X 14 2.837 6.867 -1.967 1.00 0.00 C ATOM 0 H TRP X 14 3.930 -0.559 -0.298 1.00 0.00 H new ATOM 0 HA TRP X 14 2.513 1.902 0.070 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.848 0.916 -1.206 1.00 0.00 H new ATOM 0 HB3 TRP X 14 3.875 1.501 -2.541 1.00 0.00 H new ATOM 0 HD1 TRP X 14 6.068 2.699 0.215 1.00 0.00 H new ATOM 0 HE1 TRP X 14 6.031 5.279 0.402 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.083 3.660 -2.825 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 4.441 7.454 -0.660 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.335 5.982 -3.220 1.00 0.00 H new ATOM 0 HH2 TRP X 14 2.502 7.878 -2.145 1.00 0.00 H new ATOM 221 N PRO X 15 1.477 0.271 -2.608 1.00 0.00 N ATOM 222 CA PRO X 15 0.309 0.229 -3.535 1.00 0.00 C ATOM 223 C PRO X 15 -0.944 -0.344 -2.840 1.00 0.00 C ATOM 224 O PRO X 15 -2.038 -0.192 -3.350 1.00 0.00 O ATOM 225 CB PRO X 15 0.777 -0.691 -4.662 1.00 0.00 C ATOM 226 CG PRO X 15 1.824 -1.558 -4.047 1.00 0.00 C ATOM 227 CD PRO X 15 2.458 -0.773 -2.932 1.00 0.00 C ATOM 0 HA PRO X 15 0.018 1.219 -3.885 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.048 -1.286 -5.053 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.180 -0.118 -5.497 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.384 -2.480 -3.666 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.570 -1.844 -4.788 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.663 -1.406 -2.069 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.409 -0.340 -3.243 1.00 0.00 H new ATOM 235 N LEU X 16 -0.804 -0.998 -1.702 1.00 0.00 N ATOM 236 CA LEU X 16 -2.003 -1.574 -1.006 1.00 0.00 C ATOM 237 C LEU X 16 -2.762 -0.516 -0.206 1.00 0.00 C ATOM 238 O LEU X 16 -3.939 -0.311 -0.442 1.00 0.00 O ATOM 239 CB LEU X 16 -1.478 -2.695 -0.099 1.00 0.00 C ATOM 240 CG LEU X 16 -1.823 -4.058 -0.711 1.00 0.00 C ATOM 241 CD1 LEU X 16 -0.720 -4.480 -1.685 1.00 0.00 C ATOM 242 CD2 LEU X 16 -1.948 -5.104 0.402 1.00 0.00 C ATOM 0 H LEU X 16 0.086 -1.155 -1.230 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.720 -1.959 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.399 -2.603 0.022 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.919 -2.609 0.894 1.00 0.00 H new ATOM 0 HG LEU X 16 -2.769 -3.982 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -0.968 -5.449 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -0.633 -3.739 -2.480 1.00 0.00 H new ATOM 0 HD13 LEU X 16 0.228 -4.553 -1.152 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -2.193 -6.072 -0.034 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.003 -5.177 0.940 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -2.737 -4.807 1.093 1.00 0.00 H new ATOM 254 N LEU X 17 -2.122 0.157 0.721 1.00 0.00 N ATOM 255 CA LEU X 17 -2.852 1.207 1.514 1.00 0.00 C ATOM 256 C LEU X 17 -3.360 2.323 0.588 1.00 0.00 C ATOM 257 O LEU X 17 -4.355 2.963 0.877 1.00 0.00 O ATOM 258 CB LEU X 17 -1.903 1.679 2.652 1.00 0.00 C ATOM 259 CG LEU X 17 -0.986 2.881 2.316 1.00 0.00 C ATOM 260 CD1 LEU X 17 -0.106 2.602 1.100 1.00 0.00 C ATOM 261 CD2 LEU X 17 -1.797 4.163 2.082 1.00 0.00 C ATOM 0 H LEU X 17 -1.139 0.030 0.963 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.754 0.815 1.983 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -2.510 1.941 3.519 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.274 0.839 2.946 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.342 3.027 3.183 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.522 3.470 0.898 1.00 0.00 H new ATOM 0 HD12 LEU X 17 0.525 1.736 1.299 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -0.736 2.401 0.234 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -1.120 4.985 1.849 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -2.484 4.012 1.250 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -2.364 4.404 2.981 1.00 0.00 H new ATOM 273 N LEU X 18 -2.702 2.530 -0.529 1.00 0.00 N ATOM 274 CA LEU X 18 -3.145 3.573 -1.503 1.00 0.00 C ATOM 275 C LEU X 18 -4.438 3.075 -2.164 1.00 0.00 C ATOM 276 O LEU X 18 -5.353 3.840 -2.403 1.00 0.00 O ATOM 277 CB LEU X 18 -2.003 3.696 -2.523 1.00 0.00 C ATOM 278 CG LEU X 18 -1.588 5.164 -2.679 1.00 0.00 C ATOM 279 CD1 LEU X 18 -0.775 5.619 -1.461 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.729 5.310 -3.938 1.00 0.00 C ATOM 0 H LEU X 18 -1.868 2.014 -0.808 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.348 4.542 -1.048 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.149 3.102 -2.197 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.321 3.296 -3.486 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.483 5.781 -2.759 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.487 6.663 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.380 5.514 -0.560 1.00 0.00 H new ATOM 0 HD13 LEU X 18 0.120 5.004 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.430 6.352 -4.056 1.00 0.00 H new ATOM 0 HD22 LEU X 18 0.160 4.685 -3.847 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -1.304 4.997 -4.809 1.00 0.00 H new ATOM 292 N LEU X 19 -4.514 1.784 -2.436 1.00 0.00 N ATOM 293 CA LEU X 19 -5.742 1.194 -3.060 1.00 0.00 C ATOM 294 C LEU X 19 -6.890 1.266 -2.050 1.00 0.00 C ATOM 295 O LEU X 19 -7.992 1.668 -2.371 1.00 0.00 O ATOM 296 CB LEU X 19 -5.390 -0.267 -3.363 1.00 0.00 C ATOM 297 CG LEU X 19 -6.243 -0.776 -4.530 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.495 -0.567 -5.849 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.533 -2.269 -4.341 1.00 0.00 C ATOM 0 H LEU X 19 -3.768 1.114 -2.248 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.050 1.721 -3.963 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -4.332 -0.352 -3.610 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.561 -0.882 -2.480 1.00 0.00 H new ATOM 0 HG LEU X 19 -7.181 -0.222 -4.555 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -6.106 -0.931 -6.675 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -5.292 0.495 -5.988 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.554 -1.116 -5.825 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -7.140 -2.630 -5.172 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -5.594 -2.821 -4.311 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.072 -2.419 -3.406 1.00 0.00 H new ATOM 311 N LEU X 20 -6.606 0.877 -0.831 1.00 0.00 N ATOM 312 CA LEU X 20 -7.637 0.900 0.262 1.00 0.00 C ATOM 313 C LEU X 20 -8.210 2.317 0.433 1.00 0.00 C ATOM 314 O LEU X 20 -9.397 2.489 0.646 1.00 0.00 O ATOM 315 CB LEU X 20 -6.892 0.465 1.535 1.00 0.00 C ATOM 316 CG LEU X 20 -7.635 -0.677 2.243 1.00 0.00 C ATOM 317 CD1 LEU X 20 -9.066 -0.249 2.583 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.671 -1.918 1.342 1.00 0.00 C ATOM 0 H LEU X 20 -5.689 0.538 -0.539 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.478 0.243 0.039 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.883 0.143 1.278 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.793 1.314 2.211 1.00 0.00 H new ATOM 0 HG LEU X 20 -7.106 -0.916 3.166 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -9.581 -1.068 3.085 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -9.039 0.620 3.241 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -9.597 0.006 1.666 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.200 -2.723 1.852 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.186 -1.678 0.412 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -6.652 -2.236 1.120 1.00 0.00 H new ATOM 330 N LEU X 21 -7.365 3.319 0.339 1.00 0.00 N ATOM 331 CA LEU X 21 -7.813 4.744 0.488 1.00 0.00 C ATOM 332 C LEU X 21 -8.914 5.103 -0.525 1.00 0.00 C ATOM 333 O LEU X 21 -9.799 5.885 -0.228 1.00 0.00 O ATOM 334 CB LEU X 21 -6.552 5.587 0.246 1.00 0.00 C ATOM 335 CG LEU X 21 -6.820 7.056 0.597 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.608 7.644 1.326 1.00 0.00 C ATOM 337 CD2 LEU X 21 -7.069 7.851 -0.689 1.00 0.00 C ATOM 0 H LEU X 21 -6.367 3.207 0.162 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.247 4.924 1.472 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.729 5.205 0.851 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.246 5.505 -0.797 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.696 7.116 1.243 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.803 8.688 1.573 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.426 7.082 2.242 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.731 7.582 0.682 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.260 8.895 -0.440 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -6.192 7.786 -1.333 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.933 7.439 -1.210 1.00 0.00 H new ATOM 349 N ALA X 22 -8.860 4.537 -1.705 1.00 0.00 N ATOM 350 CA ALA X 22 -9.897 4.837 -2.748 1.00 0.00 C ATOM 351 C ALA X 22 -10.807 3.621 -3.010 1.00 0.00 C ATOM 352 O ALA X 22 -11.364 3.492 -4.087 1.00 0.00 O ATOM 353 CB ALA X 22 -9.097 5.196 -4.004 1.00 0.00 C ATOM 0 H ALA X 22 -8.139 3.876 -1.995 1.00 0.00 H new ATOM 0 HA ALA X 22 -10.561 5.642 -2.433 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.783 5.430 -4.818 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -8.468 6.062 -3.799 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -8.470 4.352 -4.290 1.00 0.00 H new ATOM 359 N LEU X 23 -10.971 2.736 -2.048 1.00 0.00 N ATOM 360 CA LEU X 23 -11.849 1.542 -2.261 1.00 0.00 C ATOM 361 C LEU X 23 -13.024 1.541 -1.266 1.00 0.00 C ATOM 362 O LEU X 23 -12.823 1.650 -0.071 1.00 0.00 O ATOM 363 CB LEU X 23 -10.954 0.325 -2.036 1.00 0.00 C ATOM 364 CG LEU X 23 -11.682 -0.954 -2.469 1.00 0.00 C ATOM 365 CD1 LEU X 23 -11.550 -1.142 -3.984 1.00 0.00 C ATOM 366 CD2 LEU X 23 -11.063 -2.159 -1.750 1.00 0.00 C ATOM 0 H LEU X 23 -10.534 2.792 -1.128 1.00 0.00 H new ATOM 0 HA LEU X 23 -12.286 1.542 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -10.029 0.435 -2.602 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.678 0.257 -0.984 1.00 0.00 H new ATOM 0 HG LEU X 23 -12.737 -0.872 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -12.069 -2.052 -4.284 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -11.991 -0.287 -4.497 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -10.496 -1.221 -4.250 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.579 -3.069 -2.056 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -10.007 -2.235 -2.010 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -11.163 -2.030 -0.672 1.00 0.00 H new ATOM 378 N PRO X 24 -14.214 1.416 -1.810 1.00 0.00 N ATOM 379 CA PRO X 24 -15.455 1.397 -0.992 1.00 0.00 C ATOM 380 C PRO X 24 -15.732 0.066 -0.240 1.00 0.00 C ATOM 381 O PRO X 24 -15.781 0.112 0.976 1.00 0.00 O ATOM 382 CB PRO X 24 -16.531 1.823 -1.994 1.00 0.00 C ATOM 383 CG PRO X 24 -15.999 1.495 -3.357 1.00 0.00 C ATOM 384 CD PRO X 24 -14.507 1.290 -3.243 1.00 0.00 C ATOM 0 HA PRO X 24 -15.400 2.069 -0.136 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -17.466 1.296 -1.806 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -16.742 2.889 -1.906 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -16.478 0.596 -3.746 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -16.220 2.302 -4.056 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -14.213 0.311 -3.621 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -13.961 2.033 -3.824 1.00 0.00 H new ATOM 392 N PRO X 25 -15.909 -1.073 -0.902 1.00 0.00 N ATOM 393 CA PRO X 25 -16.174 -2.339 -0.149 1.00 0.00 C ATOM 394 C PRO X 25 -14.896 -2.862 0.536 1.00 0.00 C ATOM 395 O PRO X 25 -13.873 -2.201 0.542 1.00 0.00 O ATOM 396 CB PRO X 25 -16.648 -3.315 -1.225 1.00 0.00 C ATOM 397 CG PRO X 25 -16.053 -2.809 -2.494 1.00 0.00 C ATOM 398 CD PRO X 25 -15.891 -1.322 -2.351 1.00 0.00 C ATOM 0 HA PRO X 25 -16.903 -2.201 0.650 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -16.315 -4.331 -1.011 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -17.736 -3.341 -1.282 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -15.090 -3.284 -2.683 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -16.697 -3.046 -3.341 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -14.957 -0.982 -2.798 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -16.697 -0.787 -2.853 1.00 0.00 H new ATOM 406 N ARG X 26 -14.965 -4.052 1.104 1.00 0.00 N ATOM 407 CA ARG X 26 -13.794 -4.683 1.803 1.00 0.00 C ATOM 408 C ARG X 26 -13.284 -3.802 2.955 1.00 0.00 C ATOM 409 O ARG X 26 -12.130 -3.414 3.000 1.00 0.00 O ATOM 410 CB ARG X 26 -12.714 -4.891 0.732 1.00 0.00 C ATOM 411 CG ARG X 26 -13.054 -6.119 -0.122 1.00 0.00 C ATOM 412 CD ARG X 26 -13.079 -5.729 -1.605 1.00 0.00 C ATOM 413 NE ARG X 26 -11.645 -5.597 -2.002 1.00 0.00 N ATOM 414 CZ ARG X 26 -11.170 -6.290 -3.003 1.00 0.00 C ATOM 415 NH1 ARG X 26 -11.292 -5.837 -4.224 1.00 0.00 N ATOM 416 NH2 ARG X 26 -10.578 -7.435 -2.775 1.00 0.00 N ATOM 0 H ARG X 26 -15.809 -4.625 1.110 1.00 0.00 H new ATOM 0 HA ARG X 26 -14.077 -5.631 2.260 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -12.642 -4.006 0.099 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -11.741 -5.025 1.205 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -12.317 -6.905 0.045 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -14.022 -6.522 0.174 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -13.584 -6.488 -2.203 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -13.617 -4.793 -1.757 1.00 0.00 H new ATOM 0 HE ARG X 26 -11.033 -4.962 -1.489 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -11.757 -4.945 -4.393 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -10.922 -6.376 -5.007 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -10.489 -7.782 -1.820 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -10.205 -7.980 -3.552 1.00 0.00 H new ATOM 430 N ALA X 27 -14.149 -3.497 3.888 1.00 0.00 N ATOM 431 CA ALA X 27 -13.760 -2.650 5.064 1.00 0.00 C ATOM 432 C ALA X 27 -13.765 -3.509 6.343 1.00 0.00 C ATOM 433 O ALA X 27 -14.298 -3.116 7.367 1.00 0.00 O ATOM 434 CB ALA X 27 -14.823 -1.548 5.130 1.00 0.00 C ATOM 0 H ALA X 27 -15.122 -3.802 3.888 1.00 0.00 H new ATOM 0 HA ALA X 27 -12.759 -2.228 4.970 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -14.608 -0.885 5.968 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -14.812 -0.976 4.202 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -15.806 -1.998 5.267 1.00 0.00 H new ATOM 440 N TYR X 28 -13.173 -4.683 6.281 1.00 0.00 N ATOM 441 CA TYR X 28 -13.128 -5.598 7.475 1.00 0.00 C ATOM 442 C TYR X 28 -12.053 -6.691 7.313 1.00 0.00 C ATOM 443 O TYR X 28 -11.377 -7.026 8.270 1.00 0.00 O ATOM 444 CB TYR X 28 -14.536 -6.215 7.606 1.00 0.00 C ATOM 445 CG TYR X 28 -14.935 -6.967 6.350 1.00 0.00 C ATOM 446 CD1 TYR X 28 -15.492 -6.277 5.265 1.00 0.00 C ATOM 447 CD2 TYR X 28 -14.746 -8.352 6.273 1.00 0.00 C ATOM 448 CE1 TYR X 28 -15.857 -6.971 4.107 1.00 0.00 C ATOM 449 CE2 TYR X 28 -15.111 -9.046 5.115 1.00 0.00 C ATOM 450 CZ TYR X 28 -15.666 -8.353 4.031 1.00 0.00 C ATOM 451 OH TYR X 28 -16.026 -9.036 2.888 1.00 0.00 O ATOM 0 H TYR X 28 -12.715 -5.050 5.447 1.00 0.00 H new ATOM 0 HA TYR X 28 -12.857 -5.044 8.374 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -14.559 -6.893 8.459 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -15.262 -5.427 7.805 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -15.640 -5.209 5.323 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -14.318 -8.885 7.109 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -16.287 -6.439 3.271 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -14.965 -10.115 5.056 1.00 0.00 H new ATOM 0 HH TYR X 28 -15.826 -9.989 3.000 1.00 0.00 H new ATOM 461 N ALA X 29 -11.890 -7.246 6.130 1.00 0.00 N ATOM 462 CA ALA X 29 -10.860 -8.312 5.917 1.00 0.00 C ATOM 463 C ALA X 29 -9.720 -7.789 5.031 1.00 0.00 C ATOM 464 O ALA X 29 -10.002 -7.085 4.072 1.00 0.00 O ATOM 465 CB ALA X 29 -11.600 -9.461 5.224 1.00 0.00 C ATOM 466 OXT ALA X 29 -8.579 -8.103 5.330 1.00 0.00 O ATOM 0 H ALA X 29 -12.431 -7.002 5.300 1.00 0.00 H new ATOM 0 HA ALA X 29 -10.407 -8.632 6.855 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -10.906 -10.280 5.036 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -12.409 -9.811 5.865 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -12.012 -9.110 4.278 1.00 0.00 H new TER 472 ALA X 29