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+ -114:sc= 0.051 (180deg=-0.181) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -80:sc= 0.715 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.0683 X(o=-0.068,f=-0.19) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.768 0.386 -0.197 1.00 0.00 N ATOM 2 CA GLY A 1 2.326 0.463 -1.535 1.00 0.00 C ATOM 3 C GLY A 1 2.930 1.821 -1.834 1.00 0.00 C ATOM 4 O GLY A 1 2.594 2.812 -1.188 1.00 0.00 O ATOM 0 H1 GLY A 1 2.316 -0.293 0.369 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.809 1.324 0.251 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.778 0.072 -0.251 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.091 -0.305 -1.651 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.545 0.248 -2.264 1.00 0.00 H new ATOM 10 N ALA A 2 3.825 1.866 -2.815 1.00 0.00 N ATOM 11 CA ALA A 2 4.476 3.112 -3.198 1.00 0.00 C ATOM 12 C ALA A 2 3.461 4.126 -3.715 1.00 0.00 C ATOM 13 O ALA A 2 3.512 5.304 -3.364 1.00 0.00 O ATOM 14 CB ALA A 2 5.544 2.848 -4.250 1.00 0.00 C ATOM 0 H ALA A 2 4.116 1.054 -3.359 1.00 0.00 H new ATOM 0 HA ALA A 2 4.951 3.532 -2.311 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.022 3.788 -4.527 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.292 2.166 -3.846 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.084 2.402 -5.132 1.00 0.00 H new ATOM 20 N MET A 3 2.540 3.660 -4.553 1.00 0.00 N ATOM 21 CA MET A 3 1.513 4.527 -5.117 1.00 0.00 C ATOM 22 C MET A 3 0.497 4.931 -4.053 1.00 0.00 C ATOM 23 O MET A 3 -0.081 6.015 -4.115 1.00 0.00 O ATOM 24 CB MET A 3 0.802 3.824 -6.276 1.00 0.00 C ATOM 25 CG MET A 3 0.009 4.768 -7.165 1.00 0.00 C ATOM 26 SD MET A 3 -1.159 3.901 -8.231 1.00 0.00 S ATOM 27 CE MET A 3 -2.658 4.019 -7.258 1.00 0.00 C ATOM 0 H MET A 3 2.484 2.688 -4.856 1.00 0.00 H new ATOM 0 HA MET A 3 1.999 5.428 -5.491 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.542 3.303 -6.883 1.00 0.00 H new ATOM 0 HB3 MET A 3 0.130 3.067 -5.873 1.00 0.00 H new ATOM 0 HG2 MET A 3 -0.533 5.479 -6.541 1.00 0.00 H new ATOM 0 HG3 MET A 3 0.698 5.345 -7.781 1.00 0.00 H new ATOM 0 HE1 MET A 3 -3.474 3.527 -7.786 1.00 0.00 H new ATOM 0 HE2 MET A 3 -2.505 3.534 -6.294 1.00 0.00 H new ATOM 0 HE3 MET A 3 -2.908 5.068 -7.101 1.00 0.00 H new ATOM 37 N ALA A 4 0.286 4.052 -3.079 1.00 0.00 N ATOM 38 CA ALA A 4 -0.658 4.319 -2.001 1.00 0.00 C ATOM 39 C ALA A 4 -0.104 5.357 -1.031 1.00 0.00 C ATOM 40 O ALA A 4 -0.847 6.180 -0.494 1.00 0.00 O ATOM 41 CB ALA A 4 -0.994 3.032 -1.263 1.00 0.00 C ATOM 0 H ALA A 4 0.756 3.149 -3.014 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.570 4.721 -2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.700 3.246 -0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.440 2.320 -1.958 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.084 2.606 -0.841 1.00 0.00 H new ATOM 47 N THR A 5 1.206 5.314 -0.809 1.00 0.00 N ATOM 48 CA THR A 5 1.859 6.250 0.098 1.00 0.00 C ATOM 49 C THR A 5 2.120 7.587 -0.586 1.00 0.00 C ATOM 50 O THR A 5 1.976 8.646 0.025 1.00 0.00 O ATOM 51 CB THR A 5 3.193 5.685 0.622 1.00 0.00 C ATOM 52 OG1 THR A 5 3.995 5.228 -0.472 1.00 0.00 O ATOM 53 CG2 THR A 5 2.951 4.540 1.594 1.00 0.00 C ATOM 0 H THR A 5 1.836 4.641 -1.245 1.00 0.00 H new ATOM 0 HA THR A 5 1.181 6.401 0.938 1.00 0.00 H new ATOM 0 HB THR A 5 3.718 6.482 1.148 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.683 4.345 -0.760 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.907 4.157 1.951 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.365 4.899 2.440 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.407 3.742 1.088 1.00 0.00 H new ATOM 61 N ARG A 6 2.503 7.531 -1.857 1.00 0.00 N ATOM 62 CA ARG A 6 2.785 8.739 -2.624 1.00 0.00 C ATOM 63 C ARG A 6 1.589 9.688 -2.602 1.00 0.00 C ATOM 64 O ARG A 6 1.697 10.825 -2.144 1.00 0.00 O ATOM 65 CB ARG A 6 3.138 8.381 -4.068 1.00 0.00 C ATOM 66 CG ARG A 6 3.671 9.555 -4.874 1.00 0.00 C ATOM 67 CD ARG A 6 4.963 10.096 -4.283 1.00 0.00 C ATOM 68 NE ARG A 6 5.740 10.850 -5.264 1.00 0.00 N ATOM 69 CZ ARG A 6 6.441 10.282 -6.239 1.00 0.00 C ATOM 70 NH1 ARG A 6 6.462 8.962 -6.363 1.00 0.00 N ATOM 71 NH2 ARG A 6 7.122 11.036 -7.092 1.00 0.00 N ATOM 0 H ARG A 6 2.625 6.662 -2.378 1.00 0.00 H new ATOM 0 HA ARG A 6 3.635 9.242 -2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.883 7.586 -4.064 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.251 7.985 -4.562 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.844 9.242 -5.904 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.923 10.347 -4.903 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.732 10.738 -3.433 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.563 9.268 -3.904 1.00 0.00 H new ATOM 0 HE ARG A 6 5.744 11.868 -5.197 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.939 8.380 -5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.001 8.529 -7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.107 12.052 -6.999 1.00 0.00 H new ATOM 0 HH22 ARG A 6 7.660 10.600 -7.841 1.00 0.00 H new ATOM 85 N GLN A 7 0.453 9.211 -3.099 1.00 0.00 N ATOM 86 CA GLN A 7 -0.761 10.017 -3.138 1.00 0.00 C ATOM 87 C GLN A 7 -1.200 10.408 -1.730 1.00 0.00 C ATOM 88 O GLN A 7 -1.861 11.428 -1.536 1.00 0.00 O ATOM 89 CB GLN A 7 -1.884 9.253 -3.840 1.00 0.00 C ATOM 90 CG GLN A 7 -3.233 9.950 -3.767 1.00 0.00 C ATOM 91 CD GLN A 7 -4.138 9.595 -4.931 1.00 0.00 C ATOM 92 OE1 GLN A 7 -4.834 8.580 -4.904 1.00 0.00 O ATOM 93 NE2 GLN A 7 -4.132 10.432 -5.962 1.00 0.00 N ATOM 0 H GLN A 7 0.348 8.271 -3.480 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.545 10.927 -3.698 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.615 9.109 -4.886 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.972 8.262 -3.394 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.726 9.681 -2.833 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.079 11.029 -3.747 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.539 11.262 -5.942 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.720 10.245 -6.774 1.00 0.00 H new ATOM 102 N ALA A 8 -0.827 9.590 -0.751 1.00 0.00 N ATOM 103 CA ALA A 8 -1.181 9.852 0.639 1.00 0.00 C ATOM 104 C ALA A 8 -0.766 11.259 1.055 1.00 0.00 C ATOM 105 O ALA A 8 -1.444 11.905 1.855 1.00 0.00 O ATOM 106 CB ALA A 8 -0.536 8.819 1.551 1.00 0.00 C ATOM 0 H ALA A 8 -0.280 8.741 -0.895 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.264 9.778 0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.809 9.026 2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.884 7.823 1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.548 8.866 1.445 1.00 0.00 H new ATOM 112 N ARG A 9 0.350 11.729 0.508 1.00 0.00 N ATOM 113 CA ARG A 9 0.855 13.059 0.824 1.00 0.00 C ATOM 114 C ARG A 9 -0.173 14.130 0.470 1.00 0.00 C ATOM 115 O ARG A 9 -0.255 15.167 1.127 1.00 0.00 O ATOM 116 CB ARG A 9 2.162 13.324 0.074 1.00 0.00 C ATOM 117 CG ARG A 9 3.400 12.865 0.827 1.00 0.00 C ATOM 118 CD ARG A 9 3.499 11.348 0.863 1.00 0.00 C ATOM 119 NE ARG A 9 4.813 10.896 1.314 1.00 0.00 N ATOM 120 CZ ARG A 9 5.909 10.958 0.566 1.00 0.00 C ATOM 121 NH1 ARG A 9 5.849 11.450 -0.663 1.00 0.00 N ATOM 122 NH2 ARG A 9 7.067 10.527 1.048 1.00 0.00 N ATOM 0 H ARG A 9 0.922 11.208 -0.157 1.00 0.00 H new ATOM 0 HA ARG A 9 1.044 13.102 1.897 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.126 12.819 -0.891 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.245 14.392 -0.128 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.290 13.278 0.352 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.373 13.253 1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.731 10.950 1.527 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.299 10.948 -0.131 1.00 0.00 H new ATOM 0 HE ARG A 9 4.893 10.512 2.255 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.960 11.782 -1.037 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.692 11.497 -1.235 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.116 10.148 1.994 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.908 10.575 0.473 1.00 0.00 H new ATOM 136 N ARG A 10 -0.955 13.870 -0.574 1.00 0.00 N ATOM 137 CA ARG A 10 -1.976 14.811 -1.016 1.00 0.00 C ATOM 138 C ARG A 10 -3.208 14.738 -0.120 1.00 0.00 C ATOM 139 O ARG A 10 -3.709 15.759 0.348 1.00 0.00 O ATOM 140 CB ARG A 10 -2.369 14.524 -2.467 1.00 0.00 C ATOM 141 CG ARG A 10 -1.197 14.554 -3.433 1.00 0.00 C ATOM 142 CD ARG A 10 -1.486 13.741 -4.685 1.00 0.00 C ATOM 143 NE ARG A 10 -0.273 13.459 -5.448 1.00 0.00 N ATOM 144 CZ ARG A 10 -0.278 12.963 -6.680 1.00 0.00 C ATOM 145 NH1 ARG A 10 -1.426 12.697 -7.286 1.00 0.00 N ATOM 146 NH2 ARG A 10 0.868 12.734 -7.309 1.00 0.00 N ATOM 0 H ARG A 10 -0.900 13.016 -1.128 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.561 15.817 -0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.846 13.545 -2.518 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.110 15.257 -2.785 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.979 15.585 -3.710 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.308 14.161 -2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.964 12.802 -4.405 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.192 14.283 -5.314 1.00 0.00 H new ATOM 0 HE ARG A 10 0.628 13.654 -5.011 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.309 12.873 -6.806 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.427 12.316 -8.232 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.754 12.939 -6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.863 12.353 -8.255 1.00 0.00 H new ATOM 160 N ASN A 11 -3.692 13.522 0.115 1.00 0.00 N ATOM 161 CA ASN A 11 -4.866 13.315 0.954 1.00 0.00 C ATOM 162 C ASN A 11 -4.619 13.825 2.371 1.00 0.00 C ATOM 163 O ASN A 11 -5.550 14.234 3.065 1.00 0.00 O ATOM 164 CB ASN A 11 -5.237 11.831 0.992 1.00 0.00 C ATOM 165 CG ASN A 11 -5.856 11.357 -0.309 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.777 11.982 -0.835 1.00 0.00 O ATOM 167 ND2 ASN A 11 -5.351 10.246 -0.833 1.00 0.00 N ATOM 0 H ASN A 11 -3.289 12.665 -0.264 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.693 13.879 0.523 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.345 11.241 1.203 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.936 11.655 1.809 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.727 9.878 -1.707 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.587 9.761 -0.362 1.00 0.00 H new ATOM 174 N ARG A 12 -3.359 13.798 2.792 1.00 0.00 N ATOM 175 CA ARG A 12 -2.989 14.257 4.125 1.00 0.00 C ATOM 176 C ARG A 12 -3.259 15.751 4.281 1.00 0.00 C ATOM 177 O ARG A 12 -4.070 16.162 5.110 1.00 0.00 O ATOM 178 CB ARG A 12 -1.513 13.963 4.398 1.00 0.00 C ATOM 179 CG ARG A 12 -1.161 13.931 5.876 1.00 0.00 C ATOM 180 CD ARG A 12 -1.816 12.753 6.580 1.00 0.00 C ATOM 181 NE ARG A 12 -1.190 12.468 7.868 1.00 0.00 N ATOM 182 CZ ARG A 12 -1.443 11.377 8.582 1.00 0.00 C ATOM 183 NH1 ARG A 12 -2.304 10.473 8.135 1.00 0.00 N ATOM 184 NH2 ARG A 12 -0.833 11.188 9.745 1.00 0.00 N ATOM 0 H ARG A 12 -2.577 13.463 2.229 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.600 13.718 4.849 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.254 13.003 3.951 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.903 14.720 3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.079 13.870 5.992 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.480 14.861 6.347 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.875 12.964 6.730 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.754 11.870 5.944 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.522 13.143 8.240 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.774 10.615 7.241 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.496 9.636 8.685 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.169 11.881 10.091 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.028 10.350 10.293 1.00 0.00 H new ATOM 198 N ARG A 13 -2.573 16.557 3.477 1.00 0.00 N ATOM 199 CA ARG A 13 -2.737 18.005 3.526 1.00 0.00 C ATOM 200 C ARG A 13 -4.166 18.403 3.171 1.00 0.00 C ATOM 201 O ARG A 13 -4.710 19.360 3.722 1.00 0.00 O ATOM 202 CB ARG A 13 -1.754 18.684 2.570 1.00 0.00 C ATOM 203 CG ARG A 13 -1.939 18.277 1.117 1.00 0.00 C ATOM 204 CD ARG A 13 -0.743 18.682 0.269 1.00 0.00 C ATOM 205 NE ARG A 13 -0.794 20.091 -0.110 1.00 0.00 N ATOM 206 CZ ARG A 13 0.136 20.688 -0.846 1.00 0.00 C ATOM 207 NH1 ARG A 13 1.184 20.002 -1.280 1.00 0.00 N ATOM 208 NH2 ARG A 13 0.020 21.975 -1.150 1.00 0.00 N ATOM 0 H ARG A 13 -1.899 16.232 2.784 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.529 18.334 4.544 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.867 19.765 2.653 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.736 18.445 2.879 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.082 17.198 1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.842 18.741 0.720 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.176 18.488 0.822 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.710 18.066 -0.629 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.588 20.647 0.208 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.277 19.013 -1.049 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.897 20.463 -1.845 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.785 22.507 -0.818 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.735 22.432 -1.715 1.00 0.00 H new ATOM 222 N ARG A 14 -4.768 17.662 2.246 1.00 0.00 N ATOM 223 CA ARG A 14 -6.134 17.938 1.816 1.00 0.00 C ATOM 224 C ARG A 14 -7.084 17.972 3.009 1.00 0.00 C ATOM 225 O ARG A 14 -8.068 18.712 3.011 1.00 0.00 O ATOM 226 CB ARG A 14 -6.598 16.882 0.811 1.00 0.00 C ATOM 227 CG ARG A 14 -6.096 17.125 -0.603 1.00 0.00 C ATOM 228 CD ARG A 14 -7.023 18.054 -1.372 1.00 0.00 C ATOM 229 NE ARG A 14 -8.220 17.364 -1.846 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.978 17.808 -2.842 1.00 0.00 C ATOM 231 NH1 ARG A 14 -8.666 18.936 -3.465 1.00 0.00 N ATOM 232 NH2 ARG A 14 -10.052 17.124 -3.216 1.00 0.00 N ATOM 0 H ARG A 14 -4.332 16.866 1.780 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.146 18.917 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.259 15.901 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.688 16.856 0.801 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.096 17.556 -0.566 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.014 16.174 -1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.314 18.887 -0.732 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.488 18.477 -2.222 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.488 16.494 -1.387 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.842 19.465 -3.180 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.250 19.275 -4.230 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.296 16.256 -2.738 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.634 17.466 -3.981 1.00 0.00 H new ATOM 246 N ARG A 15 -6.782 17.166 4.022 1.00 0.00 N ATOM 247 CA ARG A 15 -7.610 17.102 5.221 1.00 0.00 C ATOM 248 C ARG A 15 -7.802 18.491 5.823 1.00 0.00 C ATOM 249 O ARG A 15 -8.928 18.913 6.086 1.00 0.00 O ATOM 250 CB ARG A 15 -6.977 16.169 6.254 1.00 0.00 C ATOM 251 CG ARG A 15 -7.983 15.538 7.203 1.00 0.00 C ATOM 252 CD ARG A 15 -8.512 14.221 6.657 1.00 0.00 C ATOM 253 NE ARG A 15 -7.616 13.106 6.954 1.00 0.00 N ATOM 254 CZ ARG A 15 -7.968 11.830 6.843 1.00 0.00 C ATOM 255 NH1 ARG A 15 -9.191 11.509 6.445 1.00 0.00 N ATOM 256 NH2 ARG A 15 -7.096 10.873 7.131 1.00 0.00 N ATOM 0 H ARG A 15 -5.970 16.548 4.036 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.587 16.709 4.938 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.436 15.379 5.734 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.244 16.728 6.835 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.514 15.369 8.173 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.813 16.226 7.365 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.495 14.020 7.084 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.644 14.303 5.578 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.668 13.319 7.264 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.864 12.243 6.223 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.459 10.528 6.361 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.154 11.117 7.438 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.367 9.893 7.046 1.00 0.00 H new ATOM 270 N TRP A 16 -6.697 19.194 6.038 1.00 0.00 N ATOM 271 CA TRP A 16 -6.743 20.535 6.610 1.00 0.00 C ATOM 272 C TRP A 16 -7.606 21.460 5.759 1.00 0.00 C ATOM 273 O TRP A 16 -8.255 22.370 6.277 1.00 0.00 O ATOM 274 CB TRP A 16 -5.331 21.108 6.736 1.00 0.00 C ATOM 275 CG TRP A 16 -4.603 20.632 7.957 1.00 0.00 C ATOM 276 CD1 TRP A 16 -3.429 19.935 7.992 1.00 0.00 C ATOM 277 CD2 TRP A 16 -5.003 20.815 9.319 1.00 0.00 C ATOM 278 NE1 TRP A 16 -3.075 19.674 9.293 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.024 20.205 10.127 1.00 0.00 C ATOM 280 CE3 TRP A 16 -6.092 21.437 9.936 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -4.104 20.199 11.517 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -6.170 21.430 11.315 1.00 0.00 C ATOM 283 CH2 TRP A 16 -5.181 20.815 12.094 1.00 0.00 C ATOM 0 H TRP A 16 -5.758 18.858 5.825 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.188 20.464 7.603 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.756 20.837 5.850 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.389 22.196 6.758 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.862 19.633 7.124 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.241 19.167 9.590 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.859 21.915 9.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.343 19.725 12.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -7.008 21.907 11.801 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.270 20.827 13.170 1.00 0.00 H new ATOM 294 N ARG A 17 -7.610 21.222 4.452 1.00 0.00 N ATOM 295 CA ARG A 17 -8.393 22.035 3.530 1.00 0.00 C ATOM 296 C ARG A 17 -9.887 21.781 3.714 1.00 0.00 C ATOM 297 O ARG A 17 -10.666 22.715 3.901 1.00 0.00 O ATOM 298 CB ARG A 17 -7.990 21.738 2.084 1.00 0.00 C ATOM 299 CG ARG A 17 -8.396 22.824 1.102 1.00 0.00 C ATOM 300 CD ARG A 17 -9.788 22.576 0.542 1.00 0.00 C ATOM 301 NE ARG A 17 -10.145 23.549 -0.488 1.00 0.00 N ATOM 302 CZ ARG A 17 -9.690 23.498 -1.735 1.00 0.00 C ATOM 303 NH1 ARG A 17 -8.866 22.528 -2.105 1.00 0.00 N ATOM 304 NH2 ARG A 17 -10.060 24.420 -2.615 1.00 0.00 N ATOM 0 H ARG A 17 -7.080 20.473 4.008 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.190 23.083 3.749 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.909 21.604 2.037 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.442 20.795 1.777 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.370 23.794 1.599 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.676 22.865 0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.837 21.571 0.123 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.517 22.620 1.351 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.778 24.308 -0.236 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.579 21.818 -1.431 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.519 22.492 -3.063 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.694 25.168 -2.334 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.710 24.381 -3.572 1.00 0.00 H new ATOM 318 N GLU A 18 -10.277 20.512 3.659 1.00 0.00 N ATOM 319 CA GLU A 18 -11.677 20.136 3.819 1.00 0.00 C ATOM 320 C GLU A 18 -12.198 20.550 5.193 1.00 0.00 C ATOM 321 O GLU A 18 -13.381 20.846 5.356 1.00 0.00 O ATOM 322 CB GLU A 18 -11.848 18.628 3.630 1.00 0.00 C ATOM 323 CG GLU A 18 -11.265 18.108 2.326 1.00 0.00 C ATOM 324 CD GLU A 18 -12.120 18.459 1.124 1.00 0.00 C ATOM 325 OE1 GLU A 18 -12.192 19.656 0.776 1.00 0.00 O ATOM 326 OE2 GLU A 18 -12.716 17.536 0.531 1.00 0.00 O ATOM 0 H GLU A 18 -9.644 19.727 3.505 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.256 20.658 3.057 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.373 18.110 4.463 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.910 18.384 3.667 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.265 18.521 2.189 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.157 17.025 2.387 1.00 0.00 H new ATOM 333 N ARG A 19 -11.305 20.566 6.177 1.00 0.00 N ATOM 334 CA ARG A 19 -11.674 20.941 7.537 1.00 0.00 C ATOM 335 C ARG A 19 -11.821 22.455 7.662 1.00 0.00 C ATOM 336 O ARG A 19 -12.592 22.946 8.486 1.00 0.00 O ATOM 337 CB ARG A 19 -10.626 20.436 8.530 1.00 0.00 C ATOM 338 CG ARG A 19 -11.102 20.442 9.974 1.00 0.00 C ATOM 339 CD ARG A 19 -10.331 19.440 10.819 1.00 0.00 C ATOM 340 NE ARG A 19 -11.006 19.156 12.082 1.00 0.00 N ATOM 341 CZ ARG A 19 -12.083 18.385 12.183 1.00 0.00 C ATOM 342 NH1 ARG A 19 -12.604 17.824 11.101 1.00 0.00 N ATOM 343 NH2 ARG A 19 -12.640 18.174 13.369 1.00 0.00 N ATOM 0 H ARG A 19 -10.321 20.324 6.058 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.634 20.479 7.767 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.337 19.421 8.256 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.732 21.055 8.448 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.983 21.441 10.393 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -12.166 20.207 10.009 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.206 18.514 10.259 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.333 19.828 11.021 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.630 19.573 12.934 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.178 17.984 10.188 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.431 17.232 11.181 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.241 18.604 14.204 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.467 17.582 13.446 1.00 0.00 H new ATOM 357 N GLN A 20 -11.076 23.187 6.840 1.00 0.00 N ATOM 358 CA GLN A 20 -11.124 24.644 6.861 1.00 0.00 C ATOM 359 C GLN A 20 -12.486 25.151 6.400 1.00 0.00 C ATOM 360 O GLN A 20 -12.912 26.244 6.775 1.00 0.00 O ATOM 361 CB GLN A 20 -10.023 25.224 5.971 1.00 0.00 C ATOM 362 CG GLN A 20 -9.442 26.528 6.493 1.00 0.00 C ATOM 363 CD GLN A 20 -8.322 27.059 5.620 1.00 0.00 C ATOM 364 OE1 GLN A 20 -8.467 28.090 4.963 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.196 26.356 5.609 1.00 0.00 N ATOM 0 H GLN A 20 -10.433 22.795 6.152 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.963 24.973 7.888 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.221 24.492 5.875 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.425 25.389 4.971 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.234 27.275 6.556 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.067 26.375 7.505 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.119 25.507 6.169 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.407 26.665 5.040 1.00 0.00 H new ATOM 374 N ARG A 21 -13.165 24.351 5.584 1.00 0.00 N ATOM 375 CA ARG A 21 -14.478 24.719 5.070 1.00 0.00 C ATOM 376 C ARG A 21 -15.414 25.119 6.207 1.00 0.00 C ATOM 377 O ARG A 21 -16.264 25.994 6.046 1.00 0.00 O ATOM 378 CB ARG A 21 -15.085 23.558 4.281 1.00 0.00 C ATOM 379 CG ARG A 21 -15.084 23.778 2.777 1.00 0.00 C ATOM 380 CD ARG A 21 -14.665 22.521 2.030 1.00 0.00 C ATOM 381 NE ARG A 21 -14.848 22.654 0.588 1.00 0.00 N ATOM 382 CZ ARG A 21 -16.038 22.690 -0.002 1.00 0.00 C ATOM 383 NH1 ARG A 21 -17.144 22.602 0.723 1.00 0.00 N ATOM 384 NH2 ARG A 21 -16.122 22.813 -1.321 1.00 0.00 N ATOM 0 H ARG A 21 -12.827 23.443 5.265 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.353 25.574 4.406 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.531 22.647 4.507 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -16.110 23.399 4.616 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.079 24.081 2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -14.405 24.594 2.528 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -13.618 22.304 2.244 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.247 21.673 2.392 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.017 22.723 0.001 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -17.083 22.506 1.737 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.056 22.630 0.267 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.273 22.880 -1.882 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -17.036 22.841 -1.773 1.00 0.00 H new ATOM 398 N ALA A 22 -15.251 24.471 7.356 1.00 0.00 N ATOM 399 CA ALA A 22 -16.080 24.760 8.520 1.00 0.00 C ATOM 400 C ALA A 22 -15.972 26.227 8.921 1.00 0.00 C ATOM 401 O ALA A 22 -16.974 26.871 9.231 1.00 0.00 O ATOM 402 CB ALA A 22 -15.686 23.863 9.684 1.00 0.00 C ATOM 0 H ALA A 22 -14.553 23.743 7.506 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.118 24.559 8.255 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.313 24.090 10.546 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.822 22.819 9.401 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.641 24.037 9.940 1.00 0.00 H new ATOM 408 N ALA A 23 -14.750 26.750 8.912 1.00 0.00 N ATOM 409 CA ALA A 23 -14.512 28.142 9.273 1.00 0.00 C ATOM 410 C ALA A 23 -14.709 29.062 8.073 1.00 0.00 C ATOM 411 O ALA A 23 -15.468 30.028 8.138 1.00 0.00 O ATOM 412 CB ALA A 23 -13.111 28.307 9.842 1.00 0.00 C ATOM 0 H ALA A 23 -13.910 26.230 8.659 1.00 0.00 H new ATOM 0 HA ALA A 23 -15.238 28.423 10.036 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.947 29.351 10.107 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.004 27.686 10.731 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.377 28.002 9.096 1.00 0.00 H new ATOM 418 N ALA A 24 -14.021 28.755 6.978 1.00 0.00 N ATOM 419 CA ALA A 24 -14.122 29.554 5.763 1.00 0.00 C ATOM 420 C ALA A 24 -15.577 29.747 5.352 1.00 0.00 C ATOM 421 O ALA A 24 -15.987 30.846 4.981 1.00 0.00 O ATOM 422 CB ALA A 24 -13.335 28.901 4.636 1.00 0.00 C ATOM 0 H ALA A 24 -13.388 27.959 6.908 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.697 30.537 5.967 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.419 29.508 3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.287 28.821 4.923 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.735 27.906 4.442 1.00 0.00 H new ATOM 428 N ALA A 25 -16.354 28.671 5.421 1.00 0.00 N ATOM 429 CA ALA A 25 -17.765 28.722 5.058 1.00 0.00 C ATOM 430 C ALA A 25 -18.645 28.235 6.203 1.00 0.00 C ATOM 431 O ALA A 25 -18.578 27.071 6.599 1.00 0.00 O ATOM 432 CB ALA A 25 -18.018 27.895 3.806 1.00 0.00 C ATOM 0 H ALA A 25 -16.030 27.753 5.725 1.00 0.00 H new ATOM 0 HA ALA A 25 -18.024 29.761 4.853 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -19.076 27.942 3.546 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -17.424 28.291 2.982 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.736 26.859 3.991 1.00 0.00 H new ATOM 438 N ARG A 26 -19.470 29.132 6.733 1.00 0.00 N ATOM 439 CA ARG A 26 -20.362 28.793 7.835 1.00 0.00 C ATOM 440 C ARG A 26 -21.562 27.992 7.337 1.00 0.00 C ATOM 441 O ARG A 26 -21.907 28.043 6.156 1.00 0.00 O ATOM 442 CB ARG A 26 -20.842 30.063 8.540 1.00 0.00 C ATOM 443 CG ARG A 26 -20.050 30.399 9.794 1.00 0.00 C ATOM 444 CD ARG A 26 -20.819 30.030 11.053 1.00 0.00 C ATOM 445 NE ARG A 26 -19.988 29.300 12.007 1.00 0.00 N ATOM 446 CZ ARG A 26 -19.722 28.003 11.908 1.00 0.00 C ATOM 447 NH1 ARG A 26 -20.219 27.296 10.902 1.00 0.00 N ATOM 448 NH2 ARG A 26 -18.957 27.409 12.815 1.00 0.00 N ATOM 449 OXT ARG A 26 -22.200 27.279 8.109 1.00 0.00 O ATOM 0 H ARG A 26 -19.539 30.099 6.417 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.805 28.180 8.544 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -20.779 30.900 7.845 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -21.893 29.947 8.804 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.099 29.867 9.778 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -19.820 31.464 9.806 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -21.201 30.936 11.524 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -21.683 29.422 10.785 1.00 0.00 H new ATOM 0 HE ARG A 26 -19.590 29.815 12.792 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -20.807 27.749 10.202 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -20.013 26.300 10.828 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -18.572 27.949 13.590 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -18.754 26.412 12.737 1.00 0.00 H new TER 463 ARG A 26