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 19.842 0.817 -10.563 1.00 0.00 N ATOM 2 CA ARG X 1 19.749 0.942 -9.074 1.00 0.00 C ATOM 3 C ARG X 1 18.771 -0.106 -8.524 1.00 0.00 C ATOM 4 O ARG X 1 17.669 -0.250 -9.023 1.00 0.00 O ATOM 5 CB ARG X 1 19.237 2.365 -8.801 1.00 0.00 C ATOM 6 CG ARG X 1 20.267 3.146 -7.973 1.00 0.00 C ATOM 7 CD ARG X 1 21.254 3.864 -8.902 1.00 0.00 C ATOM 8 NE ARG X 1 21.679 5.090 -8.161 1.00 0.00 N ATOM 9 CZ ARG X 1 21.213 6.261 -8.508 1.00 0.00 C ATOM 10 NH1 ARG X 1 21.840 6.969 -9.413 1.00 0.00 N ATOM 11 NH2 ARG X 1 20.122 6.720 -7.947 1.00 0.00 N ATOM 0 H1 ARG X 1 20.505 1.529 -10.930 1.00 0.00 H new ATOM 0 H2 ARG X 1 20.182 -0.134 -10.811 1.00 0.00 H new ATOM 0 H3 ARG X 1 18.903 0.969 -10.983 1.00 0.00 H new ATOM 0 HA ARG X 1 20.710 0.773 -8.588 1.00 0.00 H new ATOM 0 HB2 ARG X 1 19.051 2.880 -9.743 1.00 0.00 H new ATOM 0 HB3 ARG X 1 18.287 2.322 -8.268 1.00 0.00 H new ATOM 0 HG2 ARG X 1 19.760 3.872 -7.338 1.00 0.00 H new ATOM 0 HG3 ARG X 1 20.806 2.466 -7.313 1.00 0.00 H new ATOM 0 HD2 ARG X 1 22.109 3.229 -9.133 1.00 0.00 H new ATOM 0 HD3 ARG X 1 20.783 4.122 -9.851 1.00 0.00 H new ATOM 0 HE ARG X 1 22.334 5.013 -7.383 1.00 0.00 H new ATOM 0 HH11 ARG X 1 22.690 6.607 -9.845 1.00 0.00 H new ATOM 0 HH12 ARG X 1 21.479 7.883 -9.686 1.00 0.00 H new ATOM 0 HH21 ARG X 1 19.639 6.164 -7.242 1.00 0.00 H new ATOM 0 HH22 ARG X 1 19.756 7.633 -8.216 1.00 0.00 H new ATOM 27 N LEU X 2 19.172 -0.831 -7.505 1.00 0.00 N ATOM 28 CA LEU X 2 18.283 -1.880 -6.904 1.00 0.00 C ATOM 29 C LEU X 2 18.555 -2.022 -5.399 1.00 0.00 C ATOM 30 O LEU X 2 19.593 -1.619 -4.908 1.00 0.00 O ATOM 31 CB LEU X 2 18.634 -3.179 -7.641 1.00 0.00 C ATOM 32 CG LEU X 2 17.564 -3.490 -8.691 1.00 0.00 C ATOM 33 CD1 LEU X 2 18.131 -4.455 -9.735 1.00 0.00 C ATOM 34 CD2 LEU X 2 16.351 -4.135 -8.012 1.00 0.00 C ATOM 0 H LEU X 2 20.085 -0.740 -7.060 1.00 0.00 H new ATOM 0 HA LEU X 2 17.228 -1.626 -7.009 1.00 0.00 H new ATOM 0 HB2 LEU X 2 19.608 -3.083 -8.120 1.00 0.00 H new ATOM 0 HB3 LEU X 2 18.708 -4.002 -6.930 1.00 0.00 H new ATOM 0 HG LEU X 2 17.261 -2.564 -9.179 1.00 0.00 H new ATOM 0 HD11 LEU X 2 17.367 -4.674 -10.481 1.00 0.00 H new ATOM 0 HD12 LEU X 2 18.993 -3.999 -10.222 1.00 0.00 H new ATOM 0 HD13 LEU X 2 18.438 -5.380 -9.247 1.00 0.00 H new ATOM 0 HD21 LEU X 2 15.590 -4.356 -8.760 1.00 0.00 H new ATOM 0 HD22 LEU X 2 16.657 -5.059 -7.522 1.00 0.00 H new ATOM 0 HD23 LEU X 2 15.942 -3.449 -7.270 1.00 0.00 H new ATOM 46 N VAL X 3 17.624 -2.597 -4.673 1.00 0.00 N ATOM 47 CA VAL X 3 17.799 -2.784 -3.193 1.00 0.00 C ATOM 48 C VAL X 3 17.351 -4.197 -2.781 1.00 0.00 C ATOM 49 O VAL X 3 16.648 -4.857 -3.525 1.00 0.00 O ATOM 50 CB VAL X 3 16.934 -1.714 -2.498 1.00 0.00 C ATOM 51 CG1 VAL X 3 17.573 -0.334 -2.667 1.00 0.00 C ATOM 52 CG2 VAL X 3 15.512 -1.685 -3.082 1.00 0.00 C ATOM 0 H VAL X 3 16.742 -2.948 -5.045 1.00 0.00 H new ATOM 0 HA VAL X 3 18.845 -2.676 -2.905 1.00 0.00 H new ATOM 0 HB VAL X 3 16.873 -1.969 -1.440 1.00 0.00 H new ATOM 0 HG11 VAL X 3 16.955 0.416 -2.173 1.00 0.00 H new ATOM 0 HG12 VAL X 3 18.567 -0.336 -2.221 1.00 0.00 H new ATOM 0 HG13 VAL X 3 17.652 -0.097 -3.728 1.00 0.00 H new ATOM 0 HG21 VAL X 3 14.925 -0.921 -2.572 1.00 0.00 H new ATOM 0 HG22 VAL X 3 15.560 -1.456 -4.146 1.00 0.00 H new ATOM 0 HG23 VAL X 3 15.041 -2.658 -2.942 1.00 0.00 H new ATOM 62 N PRO X 4 17.767 -4.619 -1.605 1.00 0.00 N ATOM 63 CA PRO X 4 17.389 -5.973 -1.104 1.00 0.00 C ATOM 64 C PRO X 4 15.902 -6.012 -0.706 1.00 0.00 C ATOM 65 O PRO X 4 15.162 -5.072 -0.948 1.00 0.00 O ATOM 66 CB PRO X 4 18.301 -6.169 0.108 1.00 0.00 C ATOM 67 CG PRO X 4 18.639 -4.790 0.571 1.00 0.00 C ATOM 68 CD PRO X 4 18.615 -3.900 -0.639 1.00 0.00 C ATOM 0 HA PRO X 4 17.510 -6.759 -1.850 1.00 0.00 H new ATOM 0 HB2 PRO X 4 17.798 -6.735 0.892 1.00 0.00 H new ATOM 0 HB3 PRO X 4 19.199 -6.725 -0.161 1.00 0.00 H new ATOM 0 HG2 PRO X 4 17.921 -4.447 1.316 1.00 0.00 H new ATOM 0 HG3 PRO X 4 19.621 -4.772 1.043 1.00 0.00 H new ATOM 0 HD2 PRO X 4 18.204 -2.919 -0.402 1.00 0.00 H new ATOM 0 HD3 PRO X 4 19.618 -3.739 -1.034 1.00 0.00 H new ATOM 76 N GLY X 5 15.465 -7.094 -0.093 1.00 0.00 N ATOM 77 CA GLY X 5 14.034 -7.224 0.339 1.00 0.00 C ATOM 78 C GLY X 5 13.642 -6.131 1.351 1.00 0.00 C ATOM 79 O GLY X 5 12.466 -5.891 1.560 1.00 0.00 O ATOM 0 H GLY X 5 16.049 -7.901 0.128 1.00 0.00 H new ATOM 0 HA2 GLY X 5 13.384 -7.162 -0.533 1.00 0.00 H new ATOM 0 HA3 GLY X 5 13.876 -8.206 0.785 1.00 0.00 H new ATOM 83 N ALA X 6 14.606 -5.475 1.972 1.00 0.00 N ATOM 84 CA ALA X 6 14.313 -4.394 2.973 1.00 0.00 C ATOM 85 C ALA X 6 13.321 -3.362 2.419 1.00 0.00 C ATOM 86 O ALA X 6 12.383 -2.978 3.093 1.00 0.00 O ATOM 87 CB ALA X 6 15.662 -3.731 3.265 1.00 0.00 C ATOM 0 H ALA X 6 15.600 -5.650 1.822 1.00 0.00 H new ATOM 0 HA ALA X 6 13.852 -4.808 3.870 1.00 0.00 H new ATOM 0 HB1 ALA X 6 15.524 -2.929 3.991 1.00 0.00 H new ATOM 0 HB2 ALA X 6 16.352 -4.472 3.670 1.00 0.00 H new ATOM 0 HB3 ALA X 6 16.072 -3.319 2.343 1.00 0.00 H new ATOM 93 N ALA X 7 13.522 -2.922 1.203 1.00 0.00 N ATOM 94 CA ALA X 7 12.592 -1.915 0.592 1.00 0.00 C ATOM 95 C ALA X 7 11.455 -2.592 -0.192 1.00 0.00 C ATOM 96 O ALA X 7 10.643 -1.921 -0.797 1.00 0.00 O ATOM 97 CB ALA X 7 13.456 -1.059 -0.337 1.00 0.00 C ATOM 0 H ALA X 7 14.292 -3.216 0.602 1.00 0.00 H new ATOM 0 HA ALA X 7 12.108 -1.315 1.363 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.835 -0.302 -0.816 1.00 0.00 H new ATOM 0 HB2 ALA X 7 14.241 -0.572 0.242 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.908 -1.693 -1.100 1.00 0.00 H new ATOM 103 N TYR X 8 11.372 -3.901 -0.184 1.00 0.00 N ATOM 104 CA TYR X 8 10.274 -4.593 -0.925 1.00 0.00 C ATOM 105 C TYR X 8 9.063 -4.712 -0.001 1.00 0.00 C ATOM 106 O TYR X 8 7.939 -4.508 -0.413 1.00 0.00 O ATOM 107 CB TYR X 8 10.824 -5.967 -1.333 1.00 0.00 C ATOM 108 CG TYR X 8 11.579 -5.850 -2.639 1.00 0.00 C ATOM 109 CD1 TYR X 8 12.730 -5.053 -2.720 1.00 0.00 C ATOM 110 CD2 TYR X 8 11.128 -6.539 -3.771 1.00 0.00 C ATOM 111 CE1 TYR X 8 13.426 -4.947 -3.929 1.00 0.00 C ATOM 112 CE2 TYR X 8 11.825 -6.432 -4.980 1.00 0.00 C ATOM 113 CZ TYR X 8 12.974 -5.636 -5.059 1.00 0.00 C ATOM 114 OH TYR X 8 13.660 -5.530 -6.251 1.00 0.00 O ATOM 0 H TYR X 8 12.019 -4.520 0.305 1.00 0.00 H new ATOM 0 HA TYR X 8 9.954 -4.050 -1.814 1.00 0.00 H new ATOM 0 HB2 TYR X 8 11.483 -6.351 -0.554 1.00 0.00 H new ATOM 0 HB3 TYR X 8 10.006 -6.680 -1.438 1.00 0.00 H new ATOM 0 HD1 TYR X 8 13.080 -4.520 -1.848 1.00 0.00 H new ATOM 0 HD2 TYR X 8 10.242 -7.153 -3.711 1.00 0.00 H new ATOM 0 HE1 TYR X 8 14.312 -4.333 -3.990 1.00 0.00 H new ATOM 0 HE2 TYR X 8 11.476 -6.964 -5.853 1.00 0.00 H new ATOM 0 HH TYR X 8 13.214 -6.072 -6.935 1.00 0.00 H new ATOM 124 N ALA X 9 9.293 -5.018 1.252 1.00 0.00 N ATOM 125 CA ALA X 9 8.165 -5.130 2.228 1.00 0.00 C ATOM 126 C ALA X 9 7.724 -3.729 2.698 1.00 0.00 C ATOM 127 O ALA X 9 6.713 -3.594 3.359 1.00 0.00 O ATOM 128 CB ALA X 9 8.695 -5.965 3.399 1.00 0.00 C ATOM 0 H ALA X 9 10.218 -5.196 1.643 1.00 0.00 H new ATOM 0 HA ALA X 9 7.290 -5.601 1.781 1.00 0.00 H new ATOM 0 HB1 ALA X 9 7.911 -6.081 4.147 1.00 0.00 H new ATOM 0 HB2 ALA X 9 8.999 -6.947 3.037 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.552 -5.462 3.846 1.00 0.00 H new ATOM 134 N LEU X 10 8.466 -2.697 2.354 1.00 0.00 N ATOM 135 CA LEU X 10 8.101 -1.303 2.761 1.00 0.00 C ATOM 136 C LEU X 10 7.639 -0.522 1.521 1.00 0.00 C ATOM 137 O LEU X 10 6.513 -0.066 1.451 1.00 0.00 O ATOM 138 CB LEU X 10 9.387 -0.685 3.334 1.00 0.00 C ATOM 139 CG LEU X 10 9.060 0.271 4.490 1.00 0.00 C ATOM 140 CD1 LEU X 10 10.358 0.897 5.004 1.00 0.00 C ATOM 141 CD2 LEU X 10 8.129 1.391 4.010 1.00 0.00 C ATOM 0 H LEU X 10 9.320 -2.767 1.801 1.00 0.00 H new ATOM 0 HA LEU X 10 7.293 -1.282 3.493 1.00 0.00 H new ATOM 0 HB2 LEU X 10 10.051 -1.475 3.685 1.00 0.00 H new ATOM 0 HB3 LEU X 10 9.919 -0.147 2.549 1.00 0.00 H new ATOM 0 HG LEU X 10 8.566 -0.291 5.283 1.00 0.00 H new ATOM 0 HD11 LEU X 10 10.133 1.577 5.825 1.00 0.00 H new ATOM 0 HD12 LEU X 10 11.026 0.111 5.356 1.00 0.00 H new ATOM 0 HD13 LEU X 10 10.840 1.449 4.197 1.00 0.00 H new ATOM 0 HD21 LEU X 10 7.906 2.060 4.841 1.00 0.00 H new ATOM 0 HD22 LEU X 10 8.616 1.952 3.212 1.00 0.00 H new ATOM 0 HD23 LEU X 10 7.202 0.958 3.635 1.00 0.00 H new ATOM 153 N TYR X 11 8.511 -0.375 0.548 1.00 0.00 N ATOM 154 CA TYR X 11 8.154 0.371 -0.702 1.00 0.00 C ATOM 155 C TYR X 11 7.276 -0.482 -1.629 1.00 0.00 C ATOM 156 O TYR X 11 6.507 0.047 -2.407 1.00 0.00 O ATOM 157 CB TYR X 11 9.487 0.714 -1.381 1.00 0.00 C ATOM 158 CG TYR X 11 9.724 2.206 -1.327 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.148 3.045 -2.289 1.00 0.00 C ATOM 160 CD2 TYR X 11 10.522 2.748 -0.312 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.373 4.425 -2.234 1.00 0.00 C ATOM 162 CE2 TYR X 11 10.745 4.128 -0.257 1.00 0.00 C ATOM 163 CZ TYR X 11 10.171 4.968 -1.219 1.00 0.00 C ATOM 164 OH TYR X 11 10.391 6.328 -1.167 1.00 0.00 O ATOM 0 H TYR X 11 9.462 -0.743 0.568 1.00 0.00 H new ATOM 0 HA TYR X 11 7.577 1.267 -0.473 1.00 0.00 H new ATOM 0 HB2 TYR X 11 10.303 0.189 -0.885 1.00 0.00 H new ATOM 0 HB3 TYR X 11 9.475 0.376 -2.417 1.00 0.00 H new ATOM 0 HD1 TYR X 11 8.532 2.628 -3.072 1.00 0.00 H new ATOM 0 HD2 TYR X 11 10.966 2.100 0.429 1.00 0.00 H new ATOM 0 HE1 TYR X 11 8.930 5.073 -2.976 1.00 0.00 H new ATOM 0 HE2 TYR X 11 11.360 4.545 0.527 1.00 0.00 H new ATOM 0 HH TYR X 11 10.965 6.537 -0.401 1.00 0.00 H new ATOM 174 N GLY X 12 7.386 -1.787 -1.546 1.00 0.00 N ATOM 175 CA GLY X 12 6.562 -2.687 -2.413 1.00 0.00 C ATOM 176 C GLY X 12 5.098 -2.703 -1.945 1.00 0.00 C ATOM 177 O GLY X 12 4.206 -2.943 -2.737 1.00 0.00 O ATOM 0 H GLY X 12 8.018 -2.271 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY X 12 6.614 -2.350 -3.448 1.00 0.00 H new ATOM 0 HA3 GLY X 12 6.969 -3.698 -2.386 1.00 0.00 H new ATOM 181 N VAL X 13 4.842 -2.450 -0.677 1.00 0.00 N ATOM 182 CA VAL X 13 3.427 -2.453 -0.169 1.00 0.00 C ATOM 183 C VAL X 13 2.786 -1.049 -0.219 1.00 0.00 C ATOM 184 O VAL X 13 1.682 -0.867 0.262 1.00 0.00 O ATOM 185 CB VAL X 13 3.473 -2.985 1.276 1.00 0.00 C ATOM 186 CG1 VAL X 13 4.055 -4.402 1.303 1.00 0.00 C ATOM 187 CG2 VAL X 13 4.330 -2.077 2.170 1.00 0.00 C ATOM 0 H VAL X 13 5.551 -2.242 0.026 1.00 0.00 H new ATOM 0 HA VAL X 13 2.806 -3.085 -0.803 1.00 0.00 H new ATOM 0 HB VAL X 13 2.452 -2.998 1.656 1.00 0.00 H new ATOM 0 HG11 VAL X 13 4.081 -4.765 2.330 1.00 0.00 H new ATOM 0 HG12 VAL X 13 3.432 -5.063 0.701 1.00 0.00 H new ATOM 0 HG13 VAL X 13 5.067 -4.388 0.897 1.00 0.00 H new ATOM 0 HG21 VAL X 13 4.346 -2.475 3.185 1.00 0.00 H new ATOM 0 HG22 VAL X 13 5.347 -2.038 1.780 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.906 -1.073 2.181 1.00 0.00 H new ATOM 197 N TRP X 14 3.452 -0.068 -0.792 1.00 0.00 N ATOM 198 CA TRP X 14 2.881 1.321 -0.876 1.00 0.00 C ATOM 199 C TRP X 14 1.541 1.331 -1.645 1.00 0.00 C ATOM 200 O TRP X 14 0.566 1.866 -1.142 1.00 0.00 O ATOM 201 CB TRP X 14 3.944 2.161 -1.604 1.00 0.00 C ATOM 202 CG TRP X 14 3.525 3.601 -1.711 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.838 4.408 -2.751 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.737 4.418 -0.787 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.298 5.660 -2.529 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.610 5.719 -1.334 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.126 4.166 0.456 1.00 0.00 C ATOM 208 CZ2 TRP X 14 1.905 6.728 -0.674 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.418 5.176 1.120 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.307 6.454 0.558 1.00 0.00 C ATOM 0 H TRP X 14 4.377 -0.172 -1.209 1.00 0.00 H new ATOM 0 HA TRP X 14 2.661 1.722 0.113 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.891 2.095 -1.069 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.112 1.754 -2.601 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.417 4.120 -3.616 1.00 0.00 H new ATOM 0 HE1 TRP X 14 3.396 6.446 -3.171 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.204 3.185 0.902 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.823 7.712 -1.113 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 0.954 4.968 2.073 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.759 7.227 1.077 1.00 0.00 H new ATOM 221 N PRO X 15 1.519 0.747 -2.831 1.00 0.00 N ATOM 222 CA PRO X 15 0.266 0.712 -3.637 1.00 0.00 C ATOM 223 C PRO X 15 -0.777 -0.209 -2.988 1.00 0.00 C ATOM 224 O PRO X 15 -1.960 0.007 -3.156 1.00 0.00 O ATOM 225 CB PRO X 15 0.720 0.199 -5.003 1.00 0.00 C ATOM 226 CG PRO X 15 1.969 -0.571 -4.729 1.00 0.00 C ATOM 227 CD PRO X 15 2.623 0.067 -3.535 1.00 0.00 C ATOM 0 HA PRO X 15 -0.222 1.684 -3.711 1.00 0.00 H new ATOM 0 HB2 PRO X 15 -0.041 -0.433 -5.461 1.00 0.00 H new ATOM 0 HB3 PRO X 15 0.907 1.023 -5.692 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.741 -1.618 -4.531 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.634 -0.547 -5.592 1.00 0.00 H new ATOM 0 HD2 PRO X 15 3.101 -0.678 -2.899 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.397 0.773 -3.836 1.00 0.00 H new ATOM 235 N LEU X 16 -0.359 -1.216 -2.247 1.00 0.00 N ATOM 236 CA LEU X 16 -1.350 -2.127 -1.586 1.00 0.00 C ATOM 237 C LEU X 16 -2.124 -1.340 -0.526 1.00 0.00 C ATOM 238 O LEU X 16 -3.323 -1.490 -0.399 1.00 0.00 O ATOM 239 CB LEU X 16 -0.548 -3.283 -0.966 1.00 0.00 C ATOM 240 CG LEU X 16 -0.896 -4.613 -1.653 1.00 0.00 C ATOM 241 CD1 LEU X 16 -2.385 -4.930 -1.477 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.565 -4.540 -3.150 1.00 0.00 C ATOM 0 H LEU X 16 0.620 -1.443 -2.074 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.079 -2.525 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU X 16 0.519 -3.086 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -0.763 -3.351 0.100 1.00 0.00 H new ATOM 0 HG LEU X 16 -0.304 -5.403 -1.191 1.00 0.00 H new ATOM 0 HD11 LEU X 16 -2.616 -5.875 -1.969 1.00 0.00 H new ATOM 0 HD12 LEU X 16 -2.617 -5.007 -0.415 1.00 0.00 H new ATOM 0 HD13 LEU X 16 -2.982 -4.134 -1.922 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.816 -5.488 -3.625 1.00 0.00 H new ATOM 0 HD22 LEU X 16 -1.142 -3.739 -3.612 1.00 0.00 H new ATOM 0 HD23 LEU X 16 0.499 -4.341 -3.278 1.00 0.00 H new ATOM 254 N LEU X 17 -1.446 -0.491 0.208 1.00 0.00 N ATOM 255 CA LEU X 17 -2.133 0.340 1.248 1.00 0.00 C ATOM 256 C LEU X 17 -3.052 1.324 0.521 1.00 0.00 C ATOM 257 O LEU X 17 -4.162 1.578 0.945 1.00 0.00 O ATOM 258 CB LEU X 17 -1.031 1.074 2.023 1.00 0.00 C ATOM 259 CG LEU X 17 -0.781 0.370 3.360 1.00 0.00 C ATOM 260 CD1 LEU X 17 0.056 -0.891 3.132 1.00 0.00 C ATOM 261 CD2 LEU X 17 -0.027 1.318 4.298 1.00 0.00 C ATOM 0 H LEU X 17 -0.441 -0.337 0.131 1.00 0.00 H new ATOM 0 HA LEU X 17 -2.733 -0.251 1.940 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -0.113 1.096 1.436 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.323 2.110 2.196 1.00 0.00 H new ATOM 0 HG LEU X 17 -1.736 0.092 3.807 1.00 0.00 H new ATOM 0 HD11 LEU X 17 0.231 -1.389 4.086 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -0.478 -1.566 2.463 1.00 0.00 H new ATOM 0 HD13 LEU X 17 1.011 -0.617 2.684 1.00 0.00 H new ATOM 0 HD21 LEU X 17 0.153 0.820 5.251 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.926 1.594 3.847 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -0.623 2.215 4.464 1.00 0.00 H new ATOM 273 N LEU X 18 -2.584 1.848 -0.588 1.00 0.00 N ATOM 274 CA LEU X 18 -3.399 2.798 -1.405 1.00 0.00 C ATOM 275 C LEU X 18 -4.616 2.021 -1.927 1.00 0.00 C ATOM 276 O LEU X 18 -5.719 2.532 -1.961 1.00 0.00 O ATOM 277 CB LEU X 18 -2.483 3.247 -2.553 1.00 0.00 C ATOM 278 CG LEU X 18 -2.020 4.687 -2.312 1.00 0.00 C ATOM 279 CD1 LEU X 18 -1.004 4.721 -1.169 1.00 0.00 C ATOM 280 CD2 LEU X 18 -1.364 5.232 -3.583 1.00 0.00 C ATOM 0 H LEU X 18 -1.657 1.653 -0.965 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.756 3.667 -0.852 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.620 2.584 -2.623 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -3.014 3.180 -3.502 1.00 0.00 H new ATOM 0 HG LEU X 18 -2.882 5.300 -2.050 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.678 5.748 -1.002 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.466 4.335 -0.260 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -0.143 4.105 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -1.034 6.257 -3.412 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -0.505 4.613 -3.843 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -2.085 5.215 -4.401 1.00 0.00 H new ATOM 292 N LEU X 19 -4.402 0.775 -2.308 1.00 0.00 N ATOM 293 CA LEU X 19 -5.514 -0.092 -2.809 1.00 0.00 C ATOM 294 C LEU X 19 -6.520 -0.292 -1.675 1.00 0.00 C ATOM 295 O LEU X 19 -7.713 -0.249 -1.888 1.00 0.00 O ATOM 296 CB LEU X 19 -4.863 -1.426 -3.200 1.00 0.00 C ATOM 297 CG LEU X 19 -5.261 -1.809 -4.627 1.00 0.00 C ATOM 298 CD1 LEU X 19 -4.150 -2.652 -5.258 1.00 0.00 C ATOM 299 CD2 LEU X 19 -6.560 -2.620 -4.593 1.00 0.00 C ATOM 0 H LEU X 19 -3.488 0.322 -2.290 1.00 0.00 H new ATOM 0 HA LEU X 19 -6.041 0.343 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.778 -1.345 -3.126 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.172 -2.207 -2.506 1.00 0.00 H new ATOM 0 HG LEU X 19 -5.411 -0.905 -5.218 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -4.433 -2.925 -6.275 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -3.225 -2.076 -5.281 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.000 -3.556 -4.668 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.845 -2.894 -5.609 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -6.409 -3.524 -4.003 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.352 -2.021 -4.143 1.00 0.00 H new ATOM 311 N LEU X 20 -6.027 -0.494 -0.476 1.00 0.00 N ATOM 312 CA LEU X 20 -6.925 -0.685 0.709 1.00 0.00 C ATOM 313 C LEU X 20 -7.651 0.636 0.999 1.00 0.00 C ATOM 314 O LEU X 20 -8.853 0.658 1.199 1.00 0.00 O ATOM 315 CB LEU X 20 -5.999 -1.069 1.875 1.00 0.00 C ATOM 316 CG LEU X 20 -6.603 -2.215 2.702 1.00 0.00 C ATOM 317 CD1 LEU X 20 -7.968 -1.805 3.263 1.00 0.00 C ATOM 318 CD2 LEU X 20 -6.768 -3.464 1.827 1.00 0.00 C ATOM 0 H LEU X 20 -5.030 -0.535 -0.265 1.00 0.00 H new ATOM 0 HA LEU X 20 -7.682 -1.452 0.546 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.025 -1.369 1.488 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -5.834 -0.202 2.514 1.00 0.00 H new ATOM 0 HG LEU X 20 -5.928 -2.437 3.529 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -8.383 -2.627 3.846 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -7.851 -0.930 3.902 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -8.643 -1.567 2.441 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -7.197 -4.271 2.422 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -7.430 -3.238 0.991 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -5.795 -3.772 1.446 1.00 0.00 H new ATOM 330 N LEU X 21 -6.921 1.731 1.008 1.00 0.00 N ATOM 331 CA LEU X 21 -7.542 3.072 1.269 1.00 0.00 C ATOM 332 C LEU X 21 -8.565 3.405 0.174 1.00 0.00 C ATOM 333 O LEU X 21 -9.541 4.087 0.420 1.00 0.00 O ATOM 334 CB LEU X 21 -6.387 4.089 1.267 1.00 0.00 C ATOM 335 CG LEU X 21 -6.475 5.037 2.475 1.00 0.00 C ATOM 336 CD1 LEU X 21 -7.796 5.811 2.459 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.370 4.239 3.780 1.00 0.00 C ATOM 0 H LEU X 21 -5.914 1.752 0.844 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.075 3.089 2.220 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.434 3.560 1.286 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -6.412 4.669 0.344 1.00 0.00 H new ATOM 0 HG LEU X 21 -5.648 5.745 2.413 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -7.839 6.476 3.322 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -7.862 6.399 1.544 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -8.629 5.109 2.500 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -6.433 4.920 4.629 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -7.185 3.517 3.832 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -5.416 3.712 3.808 1.00 0.00 H new ATOM 349 N ALA X 22 -8.347 2.916 -1.025 1.00 0.00 N ATOM 350 CA ALA X 22 -9.295 3.179 -2.153 1.00 0.00 C ATOM 351 C ALA X 22 -10.250 1.983 -2.341 1.00 0.00 C ATOM 352 O ALA X 22 -10.609 1.640 -3.451 1.00 0.00 O ATOM 353 CB ALA X 22 -8.407 3.375 -3.387 1.00 0.00 C ATOM 0 H ALA X 22 -7.543 2.339 -1.271 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.923 4.051 -1.970 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -9.032 3.573 -4.258 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.737 4.219 -3.223 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.820 2.473 -3.560 1.00 0.00 H new ATOM 359 N LEU X 23 -10.663 1.353 -1.260 1.00 0.00 N ATOM 360 CA LEU X 23 -11.596 0.184 -1.356 1.00 0.00 C ATOM 361 C LEU X 23 -12.712 0.299 -0.299 1.00 0.00 C ATOM 362 O LEU X 23 -12.735 -0.406 0.694 1.00 0.00 O ATOM 363 CB LEU X 23 -10.720 -1.024 -1.108 1.00 0.00 C ATOM 364 CG LEU X 23 -11.280 -2.250 -1.836 1.00 0.00 C ATOM 365 CD1 LEU X 23 -10.203 -2.840 -2.749 1.00 0.00 C ATOM 366 CD2 LEU X 23 -11.710 -3.298 -0.807 1.00 0.00 C ATOM 0 H LEU X 23 -10.390 1.603 -0.310 1.00 0.00 H new ATOM 0 HA LEU X 23 -12.100 0.125 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.705 -0.822 -1.451 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.661 -1.224 -0.038 1.00 0.00 H new ATOM 0 HG LEU X 23 -12.140 -1.955 -2.437 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -10.602 -3.712 -3.266 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -9.897 -2.092 -3.481 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -9.341 -3.136 -2.151 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -12.109 -4.172 -1.322 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -10.849 -3.593 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -12.478 -2.877 -0.158 1.00 0.00 H new ATOM 378 N PRO X 24 -13.604 1.211 -0.580 1.00 0.00 N ATOM 379 CA PRO X 24 -14.777 1.501 0.295 1.00 0.00 C ATOM 380 C PRO X 24 -15.871 0.424 0.137 1.00 0.00 C ATOM 381 O PRO X 24 -16.324 0.177 -0.967 1.00 0.00 O ATOM 382 CB PRO X 24 -15.263 2.857 -0.222 1.00 0.00 C ATOM 383 CG PRO X 24 -14.796 2.934 -1.643 1.00 0.00 C ATOM 384 CD PRO X 24 -13.578 2.057 -1.768 1.00 0.00 C ATOM 0 HA PRO X 24 -14.529 1.507 1.356 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -16.349 2.934 -0.161 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -14.851 3.674 0.371 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -15.580 2.600 -2.323 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -14.557 3.963 -1.913 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -13.612 1.460 -2.679 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -12.665 2.651 -1.810 1.00 0.00 H new ATOM 392 N PRO X 25 -16.267 -0.182 1.239 1.00 0.00 N ATOM 393 CA PRO X 25 -17.323 -1.239 1.202 1.00 0.00 C ATOM 394 C PRO X 25 -18.713 -0.648 0.914 1.00 0.00 C ATOM 395 O PRO X 25 -19.465 -1.180 0.118 1.00 0.00 O ATOM 396 CB PRO X 25 -17.250 -1.871 2.592 1.00 0.00 C ATOM 397 CG PRO X 25 -16.670 -0.813 3.473 1.00 0.00 C ATOM 398 CD PRO X 25 -15.782 0.046 2.613 1.00 0.00 C ATOM 0 HA PRO X 25 -17.163 -1.964 0.404 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.238 -2.175 2.939 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -16.626 -2.764 2.586 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -17.460 -0.215 3.927 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -16.100 -1.260 4.287 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -15.857 1.097 2.891 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -14.735 -0.237 2.716 1.00 0.00 H new ATOM 406 N ARG X 26 -19.050 0.443 1.552 1.00 0.00 N ATOM 407 CA ARG X 26 -20.386 1.086 1.323 1.00 0.00 C ATOM 408 C ARG X 26 -20.285 2.117 0.189 1.00 0.00 C ATOM 409 O ARG X 26 -21.179 2.211 -0.630 1.00 0.00 O ATOM 410 CB ARG X 26 -20.767 1.756 2.649 1.00 0.00 C ATOM 411 CG ARG X 26 -21.998 1.064 3.249 1.00 0.00 C ATOM 412 CD ARG X 26 -23.232 1.960 3.082 1.00 0.00 C ATOM 413 NE ARG X 26 -24.280 1.092 2.469 1.00 0.00 N ATOM 414 CZ ARG X 26 -24.814 1.419 1.322 1.00 0.00 C ATOM 415 NH1 ARG X 26 -24.163 1.187 0.209 1.00 0.00 N ATOM 416 NH2 ARG X 26 -25.996 1.980 1.292 1.00 0.00 N ATOM 0 H ARG X 26 -18.455 0.922 2.228 1.00 0.00 H new ATOM 0 HA ARG X 26 -21.142 0.360 1.025 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -19.932 1.701 3.347 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -20.977 2.813 2.485 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -22.164 0.106 2.757 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -21.830 0.855 4.305 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -23.563 2.354 4.043 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -23.011 2.816 2.445 1.00 0.00 H new ATOM 0 HE ARG X 26 -24.580 0.242 2.946 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -23.241 0.752 0.239 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -24.578 1.442 -0.687 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -26.497 2.161 2.162 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -26.416 2.237 0.399 1.00 0.00 H new ATOM 430 N ALA X 27 -19.207 2.881 0.144 1.00 0.00 N ATOM 431 CA ALA X 27 -19.000 3.921 -0.919 1.00 0.00 C ATOM 432 C ALA X 27 -20.134 4.959 -0.905 1.00 0.00 C ATOM 433 O ALA X 27 -21.069 4.896 -1.685 1.00 0.00 O ATOM 434 CB ALA X 27 -18.938 3.164 -2.252 1.00 0.00 C ATOM 0 H ALA X 27 -18.446 2.821 0.820 1.00 0.00 H new ATOM 0 HA ALA X 27 -18.081 4.483 -0.752 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -18.788 3.873 -3.066 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -18.110 2.456 -2.230 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -19.872 2.625 -2.408 1.00 0.00 H new ATOM 440 N TYR X 28 -20.040 5.912 -0.011 1.00 0.00 N ATOM 441 CA TYR X 28 -21.089 6.981 0.091 1.00 0.00 C ATOM 442 C TYR X 28 -20.680 8.240 -0.699 1.00 0.00 C ATOM 443 O TYR X 28 -21.532 8.994 -1.131 1.00 0.00 O ATOM 444 CB TYR X 28 -21.257 7.275 1.596 1.00 0.00 C ATOM 445 CG TYR X 28 -20.052 7.998 2.168 1.00 0.00 C ATOM 446 CD1 TYR X 28 -19.987 9.396 2.122 1.00 0.00 C ATOM 447 CD2 TYR X 28 -19.004 7.270 2.748 1.00 0.00 C ATOM 448 CE1 TYR X 28 -18.877 10.064 2.650 1.00 0.00 C ATOM 449 CE2 TYR X 28 -17.895 7.939 3.276 1.00 0.00 C ATOM 450 CZ TYR X 28 -17.831 9.336 3.228 1.00 0.00 C ATOM 451 OH TYR X 28 -16.740 9.998 3.750 1.00 0.00 O ATOM 0 H TYR X 28 -19.276 5.998 0.659 1.00 0.00 H new ATOM 0 HA TYR X 28 -22.033 6.655 -0.345 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -22.151 7.880 1.750 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -21.408 6.339 2.134 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -20.795 9.959 1.678 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -19.053 6.192 2.787 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -18.827 11.142 2.612 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -17.087 7.377 3.721 1.00 0.00 H new ATOM 0 HH TYR X 28 -16.105 9.346 4.114 1.00 0.00 H new ATOM 461 N ALA X 29 -19.398 8.467 -0.892 1.00 0.00 N ATOM 462 CA ALA X 29 -18.931 9.670 -1.655 1.00 0.00 C ATOM 463 C ALA X 29 -17.962 9.249 -2.770 1.00 0.00 C ATOM 464 O ALA X 29 -17.106 8.414 -2.513 1.00 0.00 O ATOM 465 CB ALA X 29 -18.223 10.556 -0.627 1.00 0.00 C ATOM 466 OXT ALA X 29 -18.092 9.771 -3.864 1.00 0.00 O ATOM 0 H ALA X 29 -18.650 7.863 -0.550 1.00 0.00 H new ATOM 0 HA ALA X 29 -19.757 10.196 -2.135 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -17.854 11.457 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -18.925 10.832 0.160 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -17.385 10.011 -0.192 1.00 0.00 H new TER 472 ALA X 29