USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -169:sc= -0.0367 (180deg=-0.156) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0555 USER MOD Single : A 7 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.022) USER MOD Single : A 11 ASN : amide:sc=-0.00486 X(o=-0.0049,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.196 X(o=-0.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.981 -1.063 -1.637 1.00 0.00 N ATOM 2 CA GLY A 1 2.254 -0.187 -0.736 1.00 0.00 C ATOM 3 C GLY A 1 2.939 1.152 -0.552 1.00 0.00 C ATOM 4 O GLY A 1 2.286 2.158 -0.274 1.00 0.00 O ATOM 0 H1 GLY A 1 2.389 -1.883 -1.877 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.222 -0.545 -2.506 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.854 -1.389 -1.175 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.248 -0.027 -1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.149 -0.674 0.233 1.00 0.00 H new ATOM 10 N ALA A 2 4.259 1.167 -0.707 1.00 0.00 N ATOM 11 CA ALA A 2 5.032 2.393 -0.557 1.00 0.00 C ATOM 12 C ALA A 2 4.597 3.444 -1.572 1.00 0.00 C ATOM 13 O ALA A 2 4.605 4.641 -1.283 1.00 0.00 O ATOM 14 CB ALA A 2 6.518 2.101 -0.701 1.00 0.00 C ATOM 0 H ALA A 2 4.815 0.343 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 2 4.846 2.790 0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.083 3.026 -0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.825 1.391 0.067 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.712 1.677 -1.686 1.00 0.00 H new ATOM 20 N MET A 3 4.217 2.990 -2.762 1.00 0.00 N ATOM 21 CA MET A 3 3.778 3.892 -3.820 1.00 0.00 C ATOM 22 C MET A 3 2.500 4.621 -3.416 1.00 0.00 C ATOM 23 O MET A 3 2.339 5.810 -3.692 1.00 0.00 O ATOM 24 CB MET A 3 3.549 3.117 -5.118 1.00 0.00 C ATOM 25 CG MET A 3 3.599 3.988 -6.363 1.00 0.00 C ATOM 26 SD MET A 3 2.018 4.778 -6.722 1.00 0.00 S ATOM 27 CE MET A 3 2.373 5.544 -8.302 1.00 0.00 C ATOM 0 H MET A 3 4.204 2.003 -3.018 1.00 0.00 H new ATOM 0 HA MET A 3 4.562 4.632 -3.982 1.00 0.00 H new ATOM 0 HB2 MET A 3 4.303 2.334 -5.202 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.579 2.622 -5.070 1.00 0.00 H new ATOM 0 HG2 MET A 3 4.363 4.755 -6.235 1.00 0.00 H new ATOM 0 HG3 MET A 3 3.898 3.379 -7.216 1.00 0.00 H new ATOM 0 HE1 MET A 3 1.489 6.073 -8.657 1.00 0.00 H new ATOM 0 HE2 MET A 3 3.196 6.249 -8.188 1.00 0.00 H new ATOM 0 HE3 MET A 3 2.650 4.776 -9.024 1.00 0.00 H new ATOM 37 N ALA A 4 1.594 3.901 -2.763 1.00 0.00 N ATOM 38 CA ALA A 4 0.332 4.480 -2.320 1.00 0.00 C ATOM 39 C ALA A 4 0.568 5.683 -1.414 1.00 0.00 C ATOM 40 O ALA A 4 -0.138 6.689 -1.503 1.00 0.00 O ATOM 41 CB ALA A 4 -0.506 3.433 -1.603 1.00 0.00 C ATOM 0 H ALA A 4 1.711 2.915 -2.529 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.211 4.823 -3.201 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.446 3.879 -1.278 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.713 2.606 -2.282 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.039 3.062 -0.735 1.00 0.00 H new ATOM 47 N THR A 5 1.564 5.575 -0.541 1.00 0.00 N ATOM 48 CA THR A 5 1.892 6.653 0.383 1.00 0.00 C ATOM 49 C THR A 5 2.231 7.936 -0.367 1.00 0.00 C ATOM 50 O THR A 5 1.976 9.037 0.121 1.00 0.00 O ATOM 51 CB THR A 5 3.077 6.274 1.291 1.00 0.00 C ATOM 52 OG1 THR A 5 3.094 4.859 1.510 1.00 0.00 O ATOM 53 CG2 THR A 5 2.989 6.999 2.626 1.00 0.00 C ATOM 0 H THR A 5 2.158 4.751 -0.454 1.00 0.00 H new ATOM 0 HA THR A 5 1.009 6.819 1.001 1.00 0.00 H new ATOM 0 HB THR A 5 3.999 6.574 0.793 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.851 4.626 2.087 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.836 6.716 3.250 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.007 8.076 2.457 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.061 6.726 3.128 1.00 0.00 H new ATOM 61 N ARG A 6 2.806 7.787 -1.555 1.00 0.00 N ATOM 62 CA ARG A 6 3.181 8.935 -2.373 1.00 0.00 C ATOM 63 C ARG A 6 1.983 9.853 -2.602 1.00 0.00 C ATOM 64 O ARG A 6 2.018 11.031 -2.250 1.00 0.00 O ATOM 65 CB ARG A 6 3.744 8.469 -3.717 1.00 0.00 C ATOM 66 CG ARG A 6 4.770 9.420 -4.310 1.00 0.00 C ATOM 67 CD ARG A 6 6.078 9.383 -3.534 1.00 0.00 C ATOM 68 NE ARG A 6 6.615 8.029 -3.433 1.00 0.00 N ATOM 69 CZ ARG A 6 7.505 7.658 -2.518 1.00 0.00 C ATOM 70 NH1 ARG A 6 7.953 8.535 -1.631 1.00 0.00 N ATOM 71 NH2 ARG A 6 7.947 6.407 -2.490 1.00 0.00 N ATOM 0 H ARG A 6 3.023 6.882 -1.973 1.00 0.00 H new ATOM 0 HA ARG A 6 3.950 9.494 -1.840 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.202 7.488 -3.589 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.923 8.348 -4.423 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.955 9.154 -5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.372 10.435 -4.306 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.808 10.027 -4.023 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.918 9.785 -2.534 1.00 0.00 H new ATOM 0 HE ARG A 6 6.290 7.330 -4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.615 9.497 -1.649 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.636 8.248 -0.930 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.604 5.729 -3.171 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.630 6.123 -1.788 1.00 0.00 H new ATOM 85 N GLN A 7 0.928 9.303 -3.193 1.00 0.00 N ATOM 86 CA GLN A 7 -0.279 10.074 -3.470 1.00 0.00 C ATOM 87 C GLN A 7 -0.963 10.498 -2.174 1.00 0.00 C ATOM 88 O GLN A 7 -1.674 11.502 -2.136 1.00 0.00 O ATOM 89 CB GLN A 7 -1.247 9.255 -4.327 1.00 0.00 C ATOM 90 CG GLN A 7 -2.437 10.055 -4.832 1.00 0.00 C ATOM 91 CD GLN A 7 -2.055 11.052 -5.909 1.00 0.00 C ATOM 92 OE1 GLN A 7 -1.651 10.671 -7.008 1.00 0.00 O ATOM 93 NE2 GLN A 7 -2.183 12.336 -5.599 1.00 0.00 N ATOM 0 H GLN A 7 0.884 8.328 -3.489 1.00 0.00 H new ATOM 0 HA GLN A 7 0.010 10.971 -4.017 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.707 8.845 -5.180 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.610 8.409 -3.743 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.189 9.371 -5.225 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.894 10.585 -3.997 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.522 12.606 -4.676 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.943 13.052 -6.284 1.00 0.00 H new ATOM 102 N ALA A 8 -0.743 9.726 -1.115 1.00 0.00 N ATOM 103 CA ALA A 8 -1.337 10.024 0.183 1.00 0.00 C ATOM 104 C ALA A 8 -1.003 11.443 0.627 1.00 0.00 C ATOM 105 O ALA A 8 -1.759 12.065 1.374 1.00 0.00 O ATOM 106 CB ALA A 8 -0.864 9.018 1.222 1.00 0.00 C ATOM 0 H ALA A 8 -0.158 8.890 -1.130 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.420 9.948 0.086 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.315 9.252 2.186 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.159 8.014 0.917 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.222 9.066 1.308 1.00 0.00 H new ATOM 112 N ARG A 9 0.135 11.951 0.165 1.00 0.00 N ATOM 113 CA ARG A 9 0.570 13.297 0.516 1.00 0.00 C ATOM 114 C ARG A 9 -0.464 14.333 0.084 1.00 0.00 C ATOM 115 O ARG A 9 -0.650 15.353 0.748 1.00 0.00 O ATOM 116 CB ARG A 9 1.920 13.606 -0.134 1.00 0.00 C ATOM 117 CG ARG A 9 2.636 14.795 0.486 1.00 0.00 C ATOM 118 CD ARG A 9 3.252 14.436 1.829 1.00 0.00 C ATOM 119 NE ARG A 9 3.618 15.623 2.598 1.00 0.00 N ATOM 120 CZ ARG A 9 4.485 15.608 3.603 1.00 0.00 C ATOM 121 NH1 ARG A 9 5.074 14.475 3.959 1.00 0.00 N ATOM 122 NH2 ARG A 9 4.766 16.730 4.255 1.00 0.00 N ATOM 0 H ARG A 9 0.773 11.450 -0.454 1.00 0.00 H new ATOM 0 HA ARG A 9 0.677 13.346 1.600 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.560 12.727 -0.058 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.767 13.798 -1.196 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.415 15.145 -0.191 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.933 15.618 0.615 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.546 13.836 2.403 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.137 13.821 1.669 1.00 0.00 H new ATOM 0 HE ARG A 9 3.184 16.512 2.349 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.861 13.611 3.460 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.740 14.467 4.732 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.316 17.604 3.984 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.432 16.718 5.027 1.00 0.00 H new ATOM 136 N ARG A 10 -1.132 14.064 -1.033 1.00 0.00 N ATOM 137 CA ARG A 10 -2.146 14.973 -1.555 1.00 0.00 C ATOM 138 C ARG A 10 -3.457 14.822 -0.789 1.00 0.00 C ATOM 139 O ARG A 10 -4.153 15.803 -0.532 1.00 0.00 O ATOM 140 CB ARG A 10 -2.379 14.710 -3.044 1.00 0.00 C ATOM 141 CG ARG A 10 -2.960 15.901 -3.788 1.00 0.00 C ATOM 142 CD ARG A 10 -1.893 16.940 -4.096 1.00 0.00 C ATOM 143 NE ARG A 10 -1.176 16.638 -5.332 1.00 0.00 N ATOM 144 CZ ARG A 10 -1.672 16.862 -6.544 1.00 0.00 C ATOM 145 NH1 ARG A 10 -2.882 17.388 -6.681 1.00 0.00 N ATOM 146 NH2 ARG A 10 -0.959 16.561 -7.621 1.00 0.00 N ATOM 0 H ARG A 10 -0.989 13.224 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.785 15.993 -1.426 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.433 14.429 -3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.053 13.860 -3.153 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.419 15.563 -4.717 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.750 16.355 -3.190 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.357 17.923 -4.177 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.185 16.989 -3.269 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.243 16.233 -5.261 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.433 17.621 -5.855 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.261 17.559 -7.612 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.028 16.157 -7.520 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.342 16.734 -8.551 1.00 0.00 H new ATOM 160 N ASN A 11 -3.788 13.586 -0.430 1.00 0.00 N ATOM 161 CA ASN A 11 -5.016 13.306 0.305 1.00 0.00 C ATOM 162 C ASN A 11 -5.078 14.122 1.592 1.00 0.00 C ATOM 163 O ASN A 11 -6.149 14.561 2.010 1.00 0.00 O ATOM 164 CB ASN A 11 -5.113 11.814 0.628 1.00 0.00 C ATOM 165 CG ASN A 11 -5.705 11.012 -0.515 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.854 10.575 -0.452 1.00 0.00 O ATOM 167 ND2 ASN A 11 -4.919 10.814 -1.567 1.00 0.00 N ATOM 0 H ASN A 11 -3.223 12.762 -0.636 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.859 13.590 -0.325 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.120 11.430 0.861 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.725 11.677 1.519 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.261 10.281 -2.366 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.973 11.195 -1.576 1.00 0.00 H new ATOM 174 N ARG A 12 -3.921 14.321 2.216 1.00 0.00 N ATOM 175 CA ARG A 12 -3.844 15.084 3.456 1.00 0.00 C ATOM 176 C ARG A 12 -4.383 16.497 3.260 1.00 0.00 C ATOM 177 O ARG A 12 -5.122 17.013 4.100 1.00 0.00 O ATOM 178 CB ARG A 12 -2.398 15.143 3.954 1.00 0.00 C ATOM 179 CG ARG A 12 -2.276 15.472 5.433 1.00 0.00 C ATOM 180 CD ARG A 12 -2.789 14.333 6.301 1.00 0.00 C ATOM 181 NE ARG A 12 -2.571 14.588 7.722 1.00 0.00 N ATOM 182 CZ ARG A 12 -2.602 13.639 8.652 1.00 0.00 C ATOM 183 NH1 ARG A 12 -2.839 12.380 8.312 1.00 0.00 N ATOM 184 NH2 ARG A 12 -2.394 13.950 9.925 1.00 0.00 N ATOM 0 H ARG A 12 -3.025 13.965 1.883 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.459 14.580 4.202 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.918 14.183 3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.855 15.892 3.378 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.233 15.676 5.677 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.838 16.380 5.653 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.854 14.189 6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.288 13.407 6.018 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.385 15.546 8.017 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.998 12.137 7.334 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.862 11.654 9.028 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.210 14.918 10.190 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.418 13.221 10.638 1.00 0.00 H new ATOM 198 N ARG A 13 -4.010 17.119 2.146 1.00 0.00 N ATOM 199 CA ARG A 13 -4.455 18.473 1.841 1.00 0.00 C ATOM 200 C ARG A 13 -5.951 18.499 1.543 1.00 0.00 C ATOM 201 O ARG A 13 -6.632 19.486 1.821 1.00 0.00 O ATOM 202 CB ARG A 13 -3.676 19.031 0.648 1.00 0.00 C ATOM 203 CG ARG A 13 -2.224 19.350 0.963 1.00 0.00 C ATOM 204 CD ARG A 13 -1.371 19.366 -0.295 1.00 0.00 C ATOM 205 NE ARG A 13 -1.548 20.596 -1.062 1.00 0.00 N ATOM 206 CZ ARG A 13 -0.988 21.754 -0.732 1.00 0.00 C ATOM 207 NH1 ARG A 13 -0.218 21.840 0.344 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.196 22.830 -1.481 1.00 0.00 N ATOM 0 H ARG A 13 -3.401 16.706 1.440 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.265 19.097 2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.712 18.309 -0.168 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.169 19.936 0.294 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.163 20.319 1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.831 18.610 1.661 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.321 19.257 -0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.629 18.510 -0.919 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.134 20.564 -1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.054 21.015 0.921 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.211 22.731 0.595 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.786 22.768 -2.311 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.766 23.719 -1.227 1.00 0.00 H new ATOM 222 N ARG A 14 -6.455 17.409 0.975 1.00 0.00 N ATOM 223 CA ARG A 14 -7.870 17.307 0.638 1.00 0.00 C ATOM 224 C ARG A 14 -8.737 17.425 1.889 1.00 0.00 C ATOM 225 O ARG A 14 -9.646 18.252 1.951 1.00 0.00 O ATOM 226 CB ARG A 14 -8.154 15.981 -0.070 1.00 0.00 C ATOM 227 CG ARG A 14 -7.420 15.827 -1.392 1.00 0.00 C ATOM 228 CD ARG A 14 -7.947 14.643 -2.187 1.00 0.00 C ATOM 229 NE ARG A 14 -9.095 15.006 -3.014 1.00 0.00 N ATOM 230 CZ ARG A 14 -9.773 14.135 -3.752 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.422 12.856 -3.766 1.00 0.00 N ATOM 232 NH2 ARG A 14 -10.807 14.542 -4.478 1.00 0.00 N ATOM 0 H ARG A 14 -5.905 16.584 0.738 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.118 18.129 -0.033 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.874 15.160 0.589 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.226 15.896 -0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.530 16.739 -1.979 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.354 15.695 -1.205 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.153 14.250 -2.822 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.232 13.844 -1.502 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.392 15.982 -3.025 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.629 12.539 -3.209 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.945 12.190 -4.334 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.081 15.524 -4.469 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.327 13.872 -5.045 1.00 0.00 H new ATOM 246 N ARG A 15 -8.448 16.591 2.883 1.00 0.00 N ATOM 247 CA ARG A 15 -9.202 16.599 4.131 1.00 0.00 C ATOM 248 C ARG A 15 -8.930 17.876 4.921 1.00 0.00 C ATOM 249 O ARG A 15 -9.774 18.332 5.692 1.00 0.00 O ATOM 250 CB ARG A 15 -8.842 15.376 4.977 1.00 0.00 C ATOM 251 CG ARG A 15 -7.380 15.329 5.388 1.00 0.00 C ATOM 252 CD ARG A 15 -7.125 14.234 6.412 1.00 0.00 C ATOM 253 NE ARG A 15 -7.840 14.477 7.662 1.00 0.00 N ATOM 254 CZ ARG A 15 -7.428 15.334 8.590 1.00 0.00 C ATOM 255 NH1 ARG A 15 -6.312 16.026 8.409 1.00 0.00 N ATOM 256 NH2 ARG A 15 -8.133 15.500 9.702 1.00 0.00 N ATOM 0 H ARG A 15 -7.697 15.901 2.848 1.00 0.00 H new ATOM 0 HA ARG A 15 -10.264 16.563 3.886 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.463 15.369 5.873 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -9.082 14.473 4.416 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.759 15.158 4.509 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -7.086 16.293 5.803 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.432 13.273 5.999 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.056 14.167 6.613 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.703 13.960 7.832 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.767 15.901 7.556 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.998 16.683 9.123 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.992 14.969 9.845 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.816 16.158 10.414 1.00 0.00 H new ATOM 270 N TRP A 16 -7.747 18.446 4.724 1.00 0.00 N ATOM 271 CA TRP A 16 -7.364 19.670 5.419 1.00 0.00 C ATOM 272 C TRP A 16 -8.177 20.858 4.918 1.00 0.00 C ATOM 273 O TRP A 16 -8.376 21.835 5.641 1.00 0.00 O ATOM 274 CB TRP A 16 -5.871 19.942 5.230 1.00 0.00 C ATOM 275 CG TRP A 16 -5.309 20.898 6.238 1.00 0.00 C ATOM 276 CD1 TRP A 16 -5.706 21.048 7.536 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.248 21.838 6.030 1.00 0.00 C ATOM 278 NE1 TRP A 16 -4.957 22.024 8.148 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.055 22.523 7.245 1.00 0.00 C ATOM 280 CE3 TRP A 16 -3.442 22.165 4.937 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.090 23.516 7.394 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -2.485 23.151 5.086 1.00 0.00 C ATOM 283 CH2 TRP A 16 -2.315 23.816 6.307 1.00 0.00 C ATOM 0 H TRP A 16 -7.037 18.081 4.089 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.570 19.535 6.481 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.327 19.000 5.291 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.706 20.341 4.229 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.493 20.482 8.012 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.056 22.328 9.117 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.564 21.656 3.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -2.958 24.031 8.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.858 23.413 4.247 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -1.557 24.581 6.392 1.00 0.00 H new ATOM 294 N ARG A 17 -8.645 20.769 3.678 1.00 0.00 N ATOM 295 CA ARG A 17 -9.436 21.838 3.081 1.00 0.00 C ATOM 296 C ARG A 17 -10.881 21.781 3.567 1.00 0.00 C ATOM 297 O ARG A 17 -11.396 22.750 4.125 1.00 0.00 O ATOM 298 CB ARG A 17 -9.397 21.739 1.554 1.00 0.00 C ATOM 299 CG ARG A 17 -8.695 22.910 0.886 1.00 0.00 C ATOM 300 CD ARG A 17 -9.439 24.215 1.125 1.00 0.00 C ATOM 301 NE ARG A 17 -8.947 25.290 0.267 1.00 0.00 N ATOM 302 CZ ARG A 17 -9.159 25.340 -1.043 1.00 0.00 C ATOM 303 NH1 ARG A 17 -9.851 24.381 -1.643 1.00 0.00 N ATOM 304 NH2 ARG A 17 -8.680 26.351 -1.756 1.00 0.00 N ATOM 0 H ARG A 17 -8.490 19.967 3.067 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.004 22.790 3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.893 20.815 1.271 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.417 21.674 1.176 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.678 22.994 1.270 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.616 22.726 -0.185 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.503 24.064 0.943 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.332 24.507 2.170 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.411 26.044 0.698 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.222 23.603 -1.098 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.012 24.422 -2.649 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.148 27.091 -1.298 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.844 26.388 -2.762 1.00 0.00 H new ATOM 318 N GLU A 18 -11.530 20.641 3.351 1.00 0.00 N ATOM 319 CA GLU A 18 -12.915 20.460 3.767 1.00 0.00 C ATOM 320 C GLU A 18 -13.063 20.665 5.272 1.00 0.00 C ATOM 321 O GLU A 18 -14.130 21.042 5.756 1.00 0.00 O ATOM 322 CB GLU A 18 -13.409 19.064 3.380 1.00 0.00 C ATOM 323 CG GLU A 18 -13.498 18.845 1.879 1.00 0.00 C ATOM 324 CD GLU A 18 -14.628 19.627 1.241 1.00 0.00 C ATOM 325 OE1 GLU A 18 -14.435 20.829 0.962 1.00 0.00 O ATOM 326 OE2 GLU A 18 -15.707 19.037 1.019 1.00 0.00 O ATOM 0 H GLU A 18 -11.118 19.829 2.890 1.00 0.00 H new ATOM 0 HA GLU A 18 -13.522 21.207 3.255 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -12.739 18.319 3.808 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -14.392 18.900 3.822 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.554 19.135 1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.638 17.783 1.678 1.00 0.00 H new ATOM 333 N ARG A 19 -11.984 20.413 6.006 1.00 0.00 N ATOM 334 CA ARG A 19 -11.993 20.567 7.456 1.00 0.00 C ATOM 335 C ARG A 19 -11.906 22.040 7.846 1.00 0.00 C ATOM 336 O ARG A 19 -12.681 22.518 8.674 1.00 0.00 O ATOM 337 CB ARG A 19 -10.830 19.794 8.080 1.00 0.00 C ATOM 338 CG ARG A 19 -10.815 19.838 9.599 1.00 0.00 C ATOM 339 CD ARG A 19 -11.609 18.688 10.198 1.00 0.00 C ATOM 340 NE ARG A 19 -12.083 18.993 11.545 1.00 0.00 N ATOM 341 CZ ARG A 19 -11.319 18.909 12.629 1.00 0.00 C ATOM 342 NH1 ARG A 19 -10.052 18.531 12.524 1.00 0.00 N ATOM 343 NH2 ARG A 19 -11.822 19.203 13.821 1.00 0.00 N ATOM 0 H ARG A 19 -11.093 20.101 5.620 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.932 20.163 7.833 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.880 18.755 7.756 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.891 20.201 7.704 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.786 19.795 9.955 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.231 20.786 9.941 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.461 18.463 9.556 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.986 17.794 10.227 1.00 0.00 H new ATOM 0 HE ARG A 19 -13.053 19.286 11.660 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.662 18.304 11.609 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.468 18.467 13.358 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.796 19.494 13.906 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.235 19.138 14.652 1.00 0.00 H new ATOM 357 N GLN A 20 -10.959 22.751 7.244 1.00 0.00 N ATOM 358 CA GLN A 20 -10.770 24.168 7.530 1.00 0.00 C ATOM 359 C GLN A 20 -11.966 24.984 7.051 1.00 0.00 C ATOM 360 O GLN A 20 -12.250 26.058 7.581 1.00 0.00 O ATOM 361 CB GLN A 20 -9.490 24.679 6.866 1.00 0.00 C ATOM 362 CG GLN A 20 -8.825 25.817 7.622 1.00 0.00 C ATOM 363 CD GLN A 20 -7.576 26.326 6.929 1.00 0.00 C ATOM 364 OE1 GLN A 20 -7.416 27.529 6.718 1.00 0.00 O ATOM 365 NE2 GLN A 20 -6.682 25.412 6.572 1.00 0.00 N ATOM 0 H GLN A 20 -10.311 22.369 6.555 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.682 24.286 8.610 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.784 23.854 6.774 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.723 25.013 5.855 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.534 26.637 7.734 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.567 25.480 8.626 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.855 24.426 6.766 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.822 25.696 6.103 1.00 0.00 H new ATOM 374 N ARG A 21 -12.663 24.468 6.044 1.00 0.00 N ATOM 375 CA ARG A 21 -13.828 25.149 5.491 1.00 0.00 C ATOM 376 C ARG A 21 -14.815 25.518 6.594 1.00 0.00 C ATOM 377 O ARG A 21 -15.536 26.510 6.489 1.00 0.00 O ATOM 378 CB ARG A 21 -14.516 24.265 4.450 1.00 0.00 C ATOM 379 CG ARG A 21 -15.274 25.049 3.391 1.00 0.00 C ATOM 380 CD ARG A 21 -16.703 25.334 3.825 1.00 0.00 C ATOM 381 NE ARG A 21 -17.586 25.563 2.684 1.00 0.00 N ATOM 382 CZ ARG A 21 -18.016 24.596 1.882 1.00 0.00 C ATOM 383 NH1 ARG A 21 -17.647 23.340 2.095 1.00 0.00 N ATOM 384 NH2 ARG A 21 -18.818 24.883 0.864 1.00 0.00 N ATOM 0 H ARG A 21 -12.441 23.580 5.594 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.488 26.066 5.010 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.766 23.642 3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.208 23.592 4.957 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -14.758 25.989 3.194 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.281 24.487 2.457 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -17.078 24.495 4.411 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -16.717 26.209 4.475 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.889 26.518 2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.031 23.115 2.876 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -17.979 22.599 1.477 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -19.105 25.847 0.697 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -19.147 24.139 0.249 1.00 0.00 H new ATOM 398 N ALA A 22 -14.842 24.713 7.651 1.00 0.00 N ATOM 399 CA ALA A 22 -15.740 24.955 8.774 1.00 0.00 C ATOM 400 C ALA A 22 -15.409 26.272 9.467 1.00 0.00 C ATOM 401 O ALA A 22 -16.303 27.039 9.824 1.00 0.00 O ATOM 402 CB ALA A 22 -15.669 23.802 9.764 1.00 0.00 C ATOM 0 H ALA A 22 -14.252 23.887 7.753 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.757 25.024 8.387 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.344 23.996 10.597 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.962 22.877 9.267 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.650 23.706 10.138 1.00 0.00 H new ATOM 408 N ALA A 23 -14.119 26.528 9.655 1.00 0.00 N ATOM 409 CA ALA A 23 -13.670 27.754 10.305 1.00 0.00 C ATOM 410 C ALA A 23 -13.564 28.899 9.304 1.00 0.00 C ATOM 411 O ALA A 23 -14.145 29.965 9.502 1.00 0.00 O ATOM 412 CB ALA A 23 -12.332 27.526 10.993 1.00 0.00 C ATOM 0 H ALA A 23 -13.366 25.903 9.367 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.410 28.030 11.056 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.008 28.449 11.474 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.438 26.743 11.744 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -11.590 27.222 10.254 1.00 0.00 H new ATOM 418 N ALA A 24 -12.818 28.671 8.228 1.00 0.00 N ATOM 419 CA ALA A 24 -12.637 29.684 7.195 1.00 0.00 C ATOM 420 C ALA A 24 -13.980 30.189 6.681 1.00 0.00 C ATOM 421 O ALA A 24 -14.168 31.389 6.483 1.00 0.00 O ATOM 422 CB ALA A 24 -11.807 29.126 6.049 1.00 0.00 C ATOM 0 H ALA A 24 -12.329 27.794 8.049 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.106 30.527 7.636 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.680 29.893 5.285 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.830 28.820 6.423 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.316 28.264 5.617 1.00 0.00 H new ATOM 428 N ALA A 25 -14.912 29.266 6.466 1.00 0.00 N ATOM 429 CA ALA A 25 -16.239 29.619 5.977 1.00 0.00 C ATOM 430 C ALA A 25 -17.300 29.382 7.046 1.00 0.00 C ATOM 431 O ALA A 25 -17.289 28.357 7.728 1.00 0.00 O ATOM 432 CB ALA A 25 -16.566 28.826 4.720 1.00 0.00 C ATOM 0 H ALA A 25 -14.772 28.268 6.623 1.00 0.00 H new ATOM 0 HA ALA A 25 -16.239 30.681 5.733 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -17.560 29.099 4.366 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -15.831 29.050 3.947 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -16.542 27.760 4.946 1.00 0.00 H new ATOM 438 N ARG A 26 -18.214 30.336 7.187 1.00 0.00 N ATOM 439 CA ARG A 26 -19.281 30.232 8.175 1.00 0.00 C ATOM 440 C ARG A 26 -20.580 29.764 7.525 1.00 0.00 C ATOM 441 O ARG A 26 -21.408 30.578 7.114 1.00 0.00 O ATOM 442 CB ARG A 26 -19.500 31.579 8.866 1.00 0.00 C ATOM 443 CG ARG A 26 -18.554 31.828 10.029 1.00 0.00 C ATOM 444 CD ARG A 26 -19.063 32.940 10.933 1.00 0.00 C ATOM 445 NE ARG A 26 -20.216 32.519 11.724 1.00 0.00 N ATOM 446 CZ ARG A 26 -20.756 33.257 12.687 1.00 0.00 C ATOM 447 NH1 ARG A 26 -20.251 34.448 12.976 1.00 0.00 N ATOM 448 NH2 ARG A 26 -21.804 32.804 13.363 1.00 0.00 N ATOM 449 OXT ARG A 26 -20.816 28.565 7.396 1.00 0.00 O ATOM 0 H ARG A 26 -18.237 31.190 6.630 1.00 0.00 H new ATOM 0 HA ARG A 26 -18.981 29.495 8.920 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -19.380 32.377 8.134 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -20.527 31.630 9.227 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -18.438 30.912 10.608 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -17.568 32.091 9.647 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -18.263 33.259 11.601 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -19.336 33.804 10.327 1.00 0.00 H new ATOM 0 HE ARG A 26 -20.629 31.608 11.526 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -19.446 34.800 12.458 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -20.668 35.013 13.716 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -22.196 31.888 13.143 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -22.218 33.372 14.102 1.00 0.00 H new TER 463 ARG A 26