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+ -140:sc= 0.0786 (180deg=-0.00174) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00343 USER MOD Single : A 7 GLN : amide:sc= -0.352 K(o=-0.35,f=-1.5) USER MOD Single : A 11 ASN : amide:sc= -0.549 X(o=-0.55,f=-0.94) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.586 0.684 1.604 1.00 0.00 N ATOM 2 CA GLY A 1 1.888 0.328 1.071 1.00 0.00 C ATOM 3 C GLY A 1 2.791 1.533 0.895 1.00 0.00 C ATOM 4 O GLY A 1 2.525 2.602 1.443 1.00 0.00 O ATOM 0 H1 GLY A 1 0.288 -0.031 2.298 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.643 1.613 2.067 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.107 0.725 0.829 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.368 -0.387 1.739 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.760 -0.170 0.110 1.00 0.00 H new ATOM 10 N ALA A 2 3.863 1.359 0.129 1.00 0.00 N ATOM 11 CA ALA A 2 4.808 2.441 -0.118 1.00 0.00 C ATOM 12 C ALA A 2 4.257 3.429 -1.140 1.00 0.00 C ATOM 13 O ALA A 2 4.246 4.637 -0.906 1.00 0.00 O ATOM 14 CB ALA A 2 6.142 1.879 -0.590 1.00 0.00 C ATOM 0 H ALA A 2 4.099 0.480 -0.331 1.00 0.00 H new ATOM 0 HA ALA A 2 4.962 2.976 0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.838 2.698 -0.771 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.550 1.218 0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.994 1.318 -1.513 1.00 0.00 H new ATOM 20 N MET A 3 3.801 2.908 -2.275 1.00 0.00 N ATOM 21 CA MET A 3 3.248 3.746 -3.332 1.00 0.00 C ATOM 22 C MET A 3 2.074 4.570 -2.815 1.00 0.00 C ATOM 23 O MET A 3 1.786 5.649 -3.331 1.00 0.00 O ATOM 24 CB MET A 3 2.799 2.883 -4.513 1.00 0.00 C ATOM 25 CG MET A 3 1.756 1.841 -4.143 1.00 0.00 C ATOM 26 SD MET A 3 0.921 1.150 -5.584 1.00 0.00 S ATOM 27 CE MET A 3 -0.454 2.285 -5.755 1.00 0.00 C ATOM 0 H MET A 3 3.804 1.910 -2.486 1.00 0.00 H new ATOM 0 HA MET A 3 4.029 4.429 -3.666 1.00 0.00 H new ATOM 0 HB2 MET A 3 2.394 3.530 -5.292 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.669 2.380 -4.936 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.234 1.036 -3.585 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.017 2.292 -3.481 1.00 0.00 H new ATOM 0 HE1 MET A 3 -1.066 1.989 -6.607 1.00 0.00 H new ATOM 0 HE2 MET A 3 -1.059 2.263 -4.849 1.00 0.00 H new ATOM 0 HE3 MET A 3 -0.075 3.295 -5.914 1.00 0.00 H new ATOM 37 N ALA A 4 1.400 4.055 -1.792 1.00 0.00 N ATOM 38 CA ALA A 4 0.258 4.745 -1.204 1.00 0.00 C ATOM 39 C ALA A 4 0.702 5.991 -0.445 1.00 0.00 C ATOM 40 O ALA A 4 0.038 7.027 -0.489 1.00 0.00 O ATOM 41 CB ALA A 4 -0.507 3.807 -0.282 1.00 0.00 C ATOM 0 H ALA A 4 1.625 3.162 -1.353 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.402 5.060 -2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.357 4.335 0.150 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.864 2.949 -0.851 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.151 3.464 0.516 1.00 0.00 H new ATOM 47 N THR A 5 1.828 5.883 0.253 1.00 0.00 N ATOM 48 CA THR A 5 2.359 7.001 1.024 1.00 0.00 C ATOM 49 C THR A 5 2.508 8.245 0.156 1.00 0.00 C ATOM 50 O THR A 5 2.394 9.370 0.643 1.00 0.00 O ATOM 51 CB THR A 5 3.726 6.655 1.645 1.00 0.00 C ATOM 52 OG1 THR A 5 3.671 5.365 2.263 1.00 0.00 O ATOM 53 CG2 THR A 5 4.132 7.699 2.674 1.00 0.00 C ATOM 0 H THR A 5 2.390 5.033 0.300 1.00 0.00 H new ATOM 0 HA THR A 5 1.645 7.202 1.823 1.00 0.00 H new ATOM 0 HB THR A 5 4.470 6.644 0.848 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.544 5.152 2.654 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.100 7.434 3.099 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.202 8.675 2.194 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.386 7.737 3.467 1.00 0.00 H new ATOM 61 N ARG A 6 2.764 8.036 -1.131 1.00 0.00 N ATOM 62 CA ARG A 6 2.929 9.142 -2.067 1.00 0.00 C ATOM 63 C ARG A 6 1.606 9.871 -2.286 1.00 0.00 C ATOM 64 O ARG A 6 1.495 11.067 -2.020 1.00 0.00 O ATOM 65 CB ARG A 6 3.470 8.631 -3.403 1.00 0.00 C ATOM 66 CG ARG A 6 4.301 9.658 -4.156 1.00 0.00 C ATOM 67 CD ARG A 6 5.766 9.592 -3.754 1.00 0.00 C ATOM 68 NE ARG A 6 6.456 8.467 -4.379 1.00 0.00 N ATOM 69 CZ ARG A 6 7.657 8.041 -4.003 1.00 0.00 C ATOM 70 NH1 ARG A 6 8.297 8.643 -3.010 1.00 0.00 N ATOM 71 NH2 ARG A 6 8.219 7.011 -4.621 1.00 0.00 N ATOM 0 H ARG A 6 2.862 7.111 -1.550 1.00 0.00 H new ATOM 0 HA ARG A 6 3.644 9.844 -1.638 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.078 7.744 -3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.634 8.322 -4.030 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.209 9.487 -5.228 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.913 10.657 -3.958 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.261 10.522 -4.035 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.841 9.506 -2.670 1.00 0.00 H new ATOM 0 HE ARG A 6 5.991 7.982 -5.146 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.867 9.435 -2.533 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.219 8.314 -2.724 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.729 6.546 -5.385 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.141 6.684 -4.332 1.00 0.00 H new ATOM 85 N GLN A 7 0.608 9.141 -2.773 1.00 0.00 N ATOM 86 CA GLN A 7 -0.706 9.719 -3.030 1.00 0.00 C ATOM 87 C GLN A 7 -1.329 10.246 -1.741 1.00 0.00 C ATOM 88 O GLN A 7 -2.148 11.164 -1.768 1.00 0.00 O ATOM 89 CB GLN A 7 -1.628 8.678 -3.667 1.00 0.00 C ATOM 90 CG GLN A 7 -2.806 9.285 -4.412 1.00 0.00 C ATOM 91 CD GLN A 7 -2.448 9.715 -5.820 1.00 0.00 C ATOM 92 OE1 GLN A 7 -1.279 9.701 -6.208 1.00 0.00 O ATOM 93 NE2 GLN A 7 -3.454 10.102 -6.596 1.00 0.00 N ATOM 0 H GLN A 7 0.684 8.149 -2.997 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.580 10.554 -3.720 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.048 8.065 -4.358 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.004 8.013 -2.889 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.618 8.559 -4.454 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.177 10.146 -3.857 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.408 10.098 -6.234 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.273 10.403 -7.554 1.00 0.00 H new ATOM 102 N ALA A 8 -0.935 9.660 -0.616 1.00 0.00 N ATOM 103 CA ALA A 8 -1.453 10.072 0.683 1.00 0.00 C ATOM 104 C ALA A 8 -1.156 11.544 0.950 1.00 0.00 C ATOM 105 O ALA A 8 -1.928 12.232 1.618 1.00 0.00 O ATOM 106 CB ALA A 8 -0.867 9.204 1.785 1.00 0.00 C ATOM 0 H ALA A 8 -0.258 8.898 -0.577 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.535 9.943 0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.263 9.523 2.749 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.136 8.162 1.609 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.218 9.303 1.788 1.00 0.00 H new ATOM 112 N ARG A 9 -0.031 12.020 0.426 1.00 0.00 N ATOM 113 CA ARG A 9 0.369 13.410 0.611 1.00 0.00 C ATOM 114 C ARG A 9 -0.709 14.359 0.098 1.00 0.00 C ATOM 115 O ARG A 9 -1.265 15.152 0.858 1.00 0.00 O ATOM 116 CB ARG A 9 1.690 13.683 -0.112 1.00 0.00 C ATOM 117 CG ARG A 9 2.824 12.771 0.326 1.00 0.00 C ATOM 118 CD ARG A 9 3.514 13.301 1.574 1.00 0.00 C ATOM 119 NE ARG A 9 4.663 12.483 1.952 1.00 0.00 N ATOM 120 CZ ARG A 9 5.211 12.501 3.162 1.00 0.00 C ATOM 121 NH1 ARG A 9 4.717 13.290 4.106 1.00 0.00 N ATOM 122 NH2 ARG A 9 6.256 11.728 3.430 1.00 0.00 N ATOM 0 H ARG A 9 0.619 11.464 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 9 0.504 13.584 1.679 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.537 13.569 -1.185 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.981 14.719 0.060 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.434 11.772 0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.550 12.678 -0.481 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.840 14.326 1.400 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.801 13.329 2.398 1.00 0.00 H new ATOM 0 HE ARG A 9 5.067 11.864 1.249 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.914 13.886 3.904 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.140 13.301 5.034 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.639 11.119 2.707 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.676 11.743 4.359 1.00 0.00 H new ATOM 136 N ARG A 10 -1.000 14.272 -1.196 1.00 0.00 N ATOM 137 CA ARG A 10 -2.011 15.124 -1.811 1.00 0.00 C ATOM 138 C ARG A 10 -3.399 14.800 -1.267 1.00 0.00 C ATOM 139 O ARG A 10 -4.248 15.682 -1.139 1.00 0.00 O ATOM 140 CB ARG A 10 -1.995 14.955 -3.331 1.00 0.00 C ATOM 141 CG ARG A 10 -2.238 13.526 -3.788 1.00 0.00 C ATOM 142 CD ARG A 10 -2.156 13.403 -5.301 1.00 0.00 C ATOM 143 NE ARG A 10 -3.044 14.346 -5.976 1.00 0.00 N ATOM 144 CZ ARG A 10 -4.365 14.213 -6.013 1.00 0.00 C ATOM 145 NH1 ARG A 10 -4.948 13.182 -5.417 1.00 0.00 N ATOM 146 NH2 ARG A 10 -5.106 15.112 -6.648 1.00 0.00 N ATOM 0 H ARG A 10 -0.550 13.620 -1.839 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.776 16.160 -1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.756 15.601 -3.768 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.032 15.292 -3.715 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.503 12.866 -3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.220 13.196 -3.448 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.130 13.577 -5.624 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.415 12.386 -5.597 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.627 15.150 -6.444 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.382 12.488 -4.928 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.963 13.083 -5.447 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.661 15.906 -7.108 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.120 15.009 -6.676 1.00 0.00 H new ATOM 160 N ASN A 11 -3.622 13.529 -0.949 1.00 0.00 N ATOM 161 CA ASN A 11 -4.908 13.088 -0.420 1.00 0.00 C ATOM 162 C ASN A 11 -5.173 13.706 0.950 1.00 0.00 C ATOM 163 O ASN A 11 -6.324 13.878 1.352 1.00 0.00 O ATOM 164 CB ASN A 11 -4.945 11.562 -0.320 1.00 0.00 C ATOM 165 CG ASN A 11 -5.405 10.909 -1.609 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.313 11.402 -2.278 1.00 0.00 O ATOM 167 ND2 ASN A 11 -4.778 9.793 -1.963 1.00 0.00 N ATOM 0 H ASN A 11 -2.930 12.787 -1.048 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.688 13.419 -1.105 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.952 11.193 -0.063 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.613 11.270 0.491 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.044 9.309 -2.820 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.031 9.420 -1.378 1.00 0.00 H new ATOM 174 N ARG A 12 -4.100 14.037 1.661 1.00 0.00 N ATOM 175 CA ARG A 12 -4.217 14.635 2.986 1.00 0.00 C ATOM 176 C ARG A 12 -4.513 16.128 2.884 1.00 0.00 C ATOM 177 O ARG A 12 -5.502 16.613 3.433 1.00 0.00 O ATOM 178 CB ARG A 12 -2.931 14.412 3.784 1.00 0.00 C ATOM 179 CG ARG A 12 -2.909 15.138 5.119 1.00 0.00 C ATOM 180 CD ARG A 12 -1.961 16.327 5.092 1.00 0.00 C ATOM 181 NE ARG A 12 -2.488 17.465 5.839 1.00 0.00 N ATOM 182 CZ ARG A 12 -1.858 18.630 5.946 1.00 0.00 C ATOM 183 NH1 ARG A 12 -0.684 18.808 5.356 1.00 0.00 N ATOM 184 NH2 ARG A 12 -2.403 19.618 6.643 1.00 0.00 N ATOM 0 H ARG A 12 -3.141 13.901 1.342 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.046 14.153 3.504 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.803 13.344 3.959 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.081 14.742 3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.915 15.479 5.365 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.605 14.447 5.905 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.999 16.033 5.511 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.781 16.624 4.059 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.390 17.360 6.304 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.263 18.050 4.819 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.202 19.703 5.439 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.306 19.484 7.097 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.919 20.512 6.725 1.00 0.00 H new ATOM 198 N ARG A 13 -3.649 16.851 2.179 1.00 0.00 N ATOM 199 CA ARG A 13 -3.817 18.289 2.007 1.00 0.00 C ATOM 200 C ARG A 13 -5.110 18.599 1.259 1.00 0.00 C ATOM 201 O ARG A 13 -5.686 19.676 1.415 1.00 0.00 O ATOM 202 CB ARG A 13 -2.624 18.876 1.252 1.00 0.00 C ATOM 203 CG ARG A 13 -2.390 18.239 -0.108 1.00 0.00 C ATOM 204 CD ARG A 13 -0.950 18.414 -0.565 1.00 0.00 C ATOM 205 NE ARG A 13 -0.002 17.817 0.371 1.00 0.00 N ATOM 206 CZ ARG A 13 1.314 17.971 0.283 1.00 0.00 C ATOM 207 NH1 ARG A 13 1.835 18.700 -0.695 1.00 0.00 N ATOM 208 NH2 ARG A 13 2.112 17.397 1.174 1.00 0.00 N ATOM 0 H ARG A 13 -2.826 16.464 1.718 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.872 18.745 2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.780 19.947 1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.726 18.757 1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.631 17.177 -0.060 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.062 18.686 -0.841 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.824 17.960 -1.548 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.731 19.476 -0.674 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.371 17.250 1.135 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.225 19.144 -1.381 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.846 18.817 -0.761 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.715 16.836 1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.123 17.516 1.105 1.00 0.00 H new ATOM 222 N ARG A 14 -5.559 17.649 0.445 1.00 0.00 N ATOM 223 CA ARG A 14 -6.783 17.822 -0.329 1.00 0.00 C ATOM 224 C ARG A 14 -7.988 17.993 0.591 1.00 0.00 C ATOM 225 O ARG A 14 -8.659 19.025 0.565 1.00 0.00 O ATOM 226 CB ARG A 14 -6.999 16.623 -1.254 1.00 0.00 C ATOM 227 CG ARG A 14 -8.316 16.669 -2.012 1.00 0.00 C ATOM 228 CD ARG A 14 -8.478 15.461 -2.922 1.00 0.00 C ATOM 229 NE ARG A 14 -9.843 15.334 -3.424 1.00 0.00 N ATOM 230 CZ ARG A 14 -10.333 16.070 -4.416 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.573 16.981 -5.008 1.00 0.00 N ATOM 232 NH2 ARG A 14 -11.586 15.895 -4.817 1.00 0.00 N ATOM 0 H ARG A 14 -5.094 16.752 0.304 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.678 18.724 -0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.179 16.575 -1.970 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.961 15.708 -0.664 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.144 16.706 -1.304 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.364 17.582 -2.606 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.789 15.545 -3.762 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.207 14.557 -2.377 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.454 14.642 -2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.610 17.118 -4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.952 17.545 -5.769 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.174 15.195 -4.364 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.961 16.460 -5.578 1.00 0.00 H new ATOM 246 N ARG A 15 -8.257 16.975 1.401 1.00 0.00 N ATOM 247 CA ARG A 15 -9.382 17.011 2.327 1.00 0.00 C ATOM 248 C ARG A 15 -9.199 18.118 3.361 1.00 0.00 C ATOM 249 O ARG A 15 -10.172 18.646 3.899 1.00 0.00 O ATOM 250 CB ARG A 15 -9.536 15.662 3.030 1.00 0.00 C ATOM 251 CG ARG A 15 -10.014 14.548 2.113 1.00 0.00 C ATOM 252 CD ARG A 15 -10.756 13.469 2.886 1.00 0.00 C ATOM 253 NE ARG A 15 -9.940 12.906 3.959 1.00 0.00 N ATOM 254 CZ ARG A 15 -10.373 11.971 4.798 1.00 0.00 C ATOM 255 NH1 ARG A 15 -11.606 11.497 4.688 1.00 0.00 N ATOM 256 NH2 ARG A 15 -9.571 11.509 5.748 1.00 0.00 N ATOM 0 H ARG A 15 -7.711 16.114 1.435 1.00 0.00 H new ATOM 0 HA ARG A 15 -10.285 17.218 1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.578 15.377 3.465 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.241 15.770 3.854 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.668 14.962 1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.160 14.107 1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.670 13.888 3.307 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.055 12.674 2.203 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.986 13.249 4.070 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.225 11.850 3.958 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.936 10.779 5.333 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.622 11.871 5.835 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.904 10.791 6.392 1.00 0.00 H new ATOM 270 N TRP A 16 -7.946 18.462 3.635 1.00 0.00 N ATOM 271 CA TRP A 16 -7.635 19.505 4.606 1.00 0.00 C ATOM 272 C TRP A 16 -8.362 20.801 4.265 1.00 0.00 C ATOM 273 O TRP A 16 -8.959 21.436 5.135 1.00 0.00 O ATOM 274 CB TRP A 16 -6.126 19.751 4.656 1.00 0.00 C ATOM 275 CG TRP A 16 -5.698 20.582 5.828 1.00 0.00 C ATOM 276 CD1 TRP A 16 -6.136 20.469 7.117 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.749 21.653 5.818 1.00 0.00 C ATOM 278 NE1 TRP A 16 -5.517 21.406 7.908 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.660 22.144 7.135 1.00 0.00 C ATOM 280 CE3 TRP A 16 -3.964 22.245 4.824 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.819 23.199 7.481 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -3.129 23.291 5.169 1.00 0.00 C ATOM 283 CH2 TRP A 16 -3.062 23.759 6.489 1.00 0.00 C ATOM 0 H TRP A 16 -7.129 18.034 3.199 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.974 19.167 5.585 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.610 18.792 4.692 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.815 20.246 3.736 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.862 19.749 7.463 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.671 21.532 8.908 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -4.009 21.891 3.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.766 23.562 8.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.518 23.756 4.409 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.399 24.578 6.727 1.00 0.00 H new ATOM 294 N ARG A 17 -8.309 21.188 2.995 1.00 0.00 N ATOM 295 CA ARG A 17 -8.962 22.409 2.540 1.00 0.00 C ATOM 296 C ARG A 17 -10.464 22.355 2.808 1.00 0.00 C ATOM 297 O ARG A 17 -11.025 23.256 3.429 1.00 0.00 O ATOM 298 CB ARG A 17 -8.708 22.623 1.046 1.00 0.00 C ATOM 299 CG ARG A 17 -8.770 24.081 0.621 1.00 0.00 C ATOM 300 CD ARG A 17 -10.199 24.519 0.342 1.00 0.00 C ATOM 301 NE ARG A 17 -10.257 25.853 -0.248 1.00 0.00 N ATOM 302 CZ ARG A 17 -11.387 26.528 -0.431 1.00 0.00 C ATOM 303 NH1 ARG A 17 -12.547 25.995 -0.071 1.00 0.00 N ATOM 304 NH2 ARG A 17 -11.359 27.737 -0.975 1.00 0.00 N ATOM 0 H ARG A 17 -7.820 20.673 2.263 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.540 23.245 3.097 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.728 22.220 0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.444 22.055 0.476 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.342 24.708 1.403 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.162 24.227 -0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.672 23.804 -0.331 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.769 24.508 1.271 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.382 26.291 -0.536 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.573 25.065 0.347 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.413 26.515 -0.212 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.469 28.150 -1.254 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.227 28.254 -1.115 1.00 0.00 H new ATOM 318 N GLU A 18 -11.106 21.291 2.334 1.00 0.00 N ATOM 319 CA GLU A 18 -12.542 21.121 2.522 1.00 0.00 C ATOM 320 C GLU A 18 -12.907 21.177 4.003 1.00 0.00 C ATOM 321 O GLU A 18 -13.937 21.737 4.378 1.00 0.00 O ATOM 322 CB GLU A 18 -13.003 19.792 1.922 1.00 0.00 C ATOM 323 CG GLU A 18 -12.952 19.759 0.403 1.00 0.00 C ATOM 324 CD GLU A 18 -13.660 20.941 -0.230 1.00 0.00 C ATOM 325 OE1 GLU A 18 -14.640 21.435 0.367 1.00 0.00 O ATOM 326 OE2 GLU A 18 -13.235 21.371 -1.322 1.00 0.00 O ATOM 0 H GLU A 18 -10.655 20.535 1.818 1.00 0.00 H new ATOM 0 HA GLU A 18 -13.049 21.938 2.009 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -12.379 18.990 2.316 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -14.024 19.591 2.247 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -11.912 19.747 0.078 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.407 18.835 0.048 1.00 0.00 H new ATOM 333 N ARG A 19 -12.056 20.592 4.839 1.00 0.00 N ATOM 334 CA ARG A 19 -12.289 20.573 6.278 1.00 0.00 C ATOM 335 C ARG A 19 -12.101 21.963 6.878 1.00 0.00 C ATOM 336 O ARG A 19 -12.713 22.300 7.891 1.00 0.00 O ATOM 337 CB ARG A 19 -11.342 19.581 6.956 1.00 0.00 C ATOM 338 CG ARG A 19 -11.584 19.432 8.450 1.00 0.00 C ATOM 339 CD ARG A 19 -12.865 18.662 8.733 1.00 0.00 C ATOM 340 NE ARG A 19 -12.882 17.364 8.064 1.00 0.00 N ATOM 341 CZ ARG A 19 -12.168 16.320 8.468 1.00 0.00 C ATOM 342 NH1 ARG A 19 -11.385 16.420 9.533 1.00 0.00 N ATOM 343 NH2 ARG A 19 -12.237 15.171 7.807 1.00 0.00 N ATOM 0 H ARG A 19 -11.199 20.125 4.545 1.00 0.00 H new ATOM 0 HA ARG A 19 -13.318 20.258 6.450 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -11.449 18.606 6.480 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.314 19.904 6.793 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.740 18.916 8.907 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.642 20.418 8.910 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.971 18.517 9.808 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.722 19.250 8.405 1.00 0.00 H new ATOM 0 HE ARG A 19 -13.475 17.253 7.241 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.330 17.301 10.045 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.838 15.616 9.841 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.839 15.089 6.988 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.688 14.370 8.118 1.00 0.00 H new ATOM 357 N GLN A 20 -11.250 22.765 6.245 1.00 0.00 N ATOM 358 CA GLN A 20 -10.981 24.118 6.717 1.00 0.00 C ATOM 359 C GLN A 20 -12.262 24.942 6.765 1.00 0.00 C ATOM 360 O GLN A 20 -12.372 25.892 7.542 1.00 0.00 O ATOM 361 CB GLN A 20 -9.954 24.801 5.812 1.00 0.00 C ATOM 362 CG GLN A 20 -9.069 25.799 6.542 1.00 0.00 C ATOM 363 CD GLN A 20 -7.791 26.108 5.787 1.00 0.00 C ATOM 364 OE1 GLN A 20 -7.604 27.218 5.288 1.00 0.00 O ATOM 365 NE2 GLN A 20 -6.904 25.124 5.699 1.00 0.00 N ATOM 0 H GLN A 20 -10.736 22.501 5.405 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.577 24.050 7.727 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.325 24.040 5.351 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.477 25.314 5.005 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.625 26.723 6.701 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.818 25.404 7.527 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.101 24.220 6.128 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.025 25.272 5.202 1.00 0.00 H new ATOM 374 N ARG A 21 -13.229 24.574 5.931 1.00 0.00 N ATOM 375 CA ARG A 21 -14.503 25.281 5.878 1.00 0.00 C ATOM 376 C ARG A 21 -15.116 25.402 7.270 1.00 0.00 C ATOM 377 O ARG A 21 -15.823 26.365 7.566 1.00 0.00 O ATOM 378 CB ARG A 21 -15.473 24.558 4.942 1.00 0.00 C ATOM 379 CG ARG A 21 -16.505 25.476 4.307 1.00 0.00 C ATOM 380 CD ARG A 21 -17.768 25.561 5.149 1.00 0.00 C ATOM 381 NE ARG A 21 -18.924 25.983 4.361 1.00 0.00 N ATOM 382 CZ ARG A 21 -19.534 25.203 3.476 1.00 0.00 C ATOM 383 NH1 ARG A 21 -19.103 23.967 3.268 1.00 0.00 N ATOM 384 NH2 ARG A 21 -20.580 25.659 2.799 1.00 0.00 N ATOM 0 H ARG A 21 -13.154 23.790 5.283 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.318 26.284 5.493 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.904 24.064 4.154 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.989 23.777 5.500 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.081 26.472 4.184 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -16.754 25.111 3.311 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -17.971 24.589 5.598 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -17.611 26.263 5.968 1.00 0.00 H new ATOM 0 HE ARG A 21 -19.282 26.928 4.498 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.301 23.612 3.788 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -19.574 23.370 2.588 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -20.916 26.609 2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -21.048 25.060 2.119 1.00 0.00 H new ATOM 398 N ALA A 22 -14.841 24.417 8.119 1.00 0.00 N ATOM 399 CA ALA A 22 -15.365 24.414 9.479 1.00 0.00 C ATOM 400 C ALA A 22 -14.796 25.574 10.290 1.00 0.00 C ATOM 401 O ALA A 22 -15.508 26.209 11.066 1.00 0.00 O ATOM 402 CB ALA A 22 -15.055 23.089 10.161 1.00 0.00 C ATOM 0 H ALA A 22 -14.259 23.612 7.889 1.00 0.00 H new ATOM 0 HA ALA A 22 -16.446 24.539 9.425 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.452 23.101 11.176 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.515 22.275 9.601 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.976 22.941 10.195 1.00 0.00 H new ATOM 408 N ALA A 23 -13.508 25.844 10.104 1.00 0.00 N ATOM 409 CA ALA A 23 -12.844 26.928 10.817 1.00 0.00 C ATOM 410 C ALA A 23 -13.056 28.262 10.108 1.00 0.00 C ATOM 411 O ALA A 23 -13.507 29.233 10.715 1.00 0.00 O ATOM 412 CB ALA A 23 -11.358 26.634 10.959 1.00 0.00 C ATOM 0 H ALA A 23 -12.904 25.327 9.465 1.00 0.00 H new ATOM 0 HA ALA A 23 -13.285 27.000 11.811 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.875 27.452 11.493 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.222 25.707 11.515 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.911 26.533 9.970 1.00 0.00 H new ATOM 418 N ALA A 24 -12.727 28.301 8.821 1.00 0.00 N ATOM 419 CA ALA A 24 -12.882 29.515 8.030 1.00 0.00 C ATOM 420 C ALA A 24 -14.332 29.990 8.031 1.00 0.00 C ATOM 421 O ALA A 24 -14.603 31.188 8.099 1.00 0.00 O ATOM 422 CB ALA A 24 -12.403 29.282 6.605 1.00 0.00 C ATOM 0 H ALA A 24 -12.352 27.506 8.304 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.271 30.295 8.484 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -12.525 30.197 6.026 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.351 28.997 6.617 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.990 28.484 6.150 1.00 0.00 H new ATOM 428 N ALA A 25 -15.260 29.041 7.955 1.00 0.00 N ATOM 429 CA ALA A 25 -16.682 29.363 7.949 1.00 0.00 C ATOM 430 C ALA A 25 -17.385 28.765 9.163 1.00 0.00 C ATOM 431 O ALA A 25 -17.242 27.576 9.451 1.00 0.00 O ATOM 432 CB ALA A 25 -17.329 28.867 6.665 1.00 0.00 C ATOM 0 H ALA A 25 -15.053 28.044 7.897 1.00 0.00 H new ATOM 0 HA ALA A 25 -16.785 30.447 8.000 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.391 29.114 6.674 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -16.852 29.345 5.809 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.208 27.786 6.591 1.00 0.00 H new ATOM 438 N ARG A 26 -18.143 29.595 9.871 1.00 0.00 N ATOM 439 CA ARG A 26 -18.867 29.148 11.055 1.00 0.00 C ATOM 440 C ARG A 26 -20.340 28.915 10.735 1.00 0.00 C ATOM 441 O ARG A 26 -21.144 29.848 10.752 1.00 0.00 O ATOM 442 CB ARG A 26 -18.734 30.178 12.179 1.00 0.00 C ATOM 443 CG ARG A 26 -17.450 30.042 12.981 1.00 0.00 C ATOM 444 CD ARG A 26 -17.146 31.309 13.765 1.00 0.00 C ATOM 445 NE ARG A 26 -16.991 32.469 12.892 1.00 0.00 N ATOM 446 CZ ARG A 26 -16.774 33.701 13.339 1.00 0.00 C ATOM 447 NH1 ARG A 26 -16.687 33.932 14.642 1.00 0.00 N ATOM 448 NH2 ARG A 26 -16.643 34.706 12.482 1.00 0.00 N ATOM 449 OXT ARG A 26 -20.746 27.791 10.450 1.00 0.00 O ATOM 0 H ARG A 26 -18.272 30.581 9.645 1.00 0.00 H new ATOM 0 HA ARG A 26 -18.431 28.204 11.383 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -18.780 31.179 11.750 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -19.585 30.080 12.853 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -17.536 29.200 13.668 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -16.621 29.821 12.308 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -17.950 31.496 14.477 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -16.234 31.167 14.344 1.00 0.00 H new ATOM 0 HE ARG A 26 -17.053 32.326 11.884 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -16.787 33.163 15.304 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -16.520 34.879 14.982 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -16.709 34.533 11.479 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -16.476 35.652 12.826 1.00 0.00 H new TER 463 ARG A 26