USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 MET CE :methyl 161:sc= -0.0347 (180deg=-0.345) USER MOD Single : A 5 THR OG1 : rot 35:sc= 0.578 USER MOD Single : A 7 GLN :FLIP amide:sc= 0 F(o=-0.51,f=0) USER MOD Single : A 11 ASN : amide:sc= -0.348 X(o=-0.35,f=-0.36) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.594 -0.909 0.414 1.00 0.00 N ATOM 2 CA GLY A 1 1.007 0.072 -0.480 1.00 0.00 C ATOM 3 C GLY A 1 1.924 1.255 -0.724 1.00 0.00 C ATOM 4 O GLY A 1 1.735 2.325 -0.146 1.00 0.00 O ATOM 0 H1 GLY A 1 0.929 -1.697 0.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.479 -1.269 0.002 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.795 -0.465 1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.771 -0.404 -1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.066 0.426 -0.059 1.00 0.00 H new ATOM 10 N ALA A 2 2.920 1.061 -1.582 1.00 0.00 N ATOM 11 CA ALA A 2 3.869 2.120 -1.902 1.00 0.00 C ATOM 12 C ALA A 2 3.169 3.303 -2.563 1.00 0.00 C ATOM 13 O ALA A 2 3.475 4.459 -2.271 1.00 0.00 O ATOM 14 CB ALA A 2 4.972 1.586 -2.804 1.00 0.00 C ATOM 0 H ALA A 2 3.091 0.181 -2.068 1.00 0.00 H new ATOM 0 HA ALA A 2 4.314 2.469 -0.970 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.673 2.388 -3.035 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.499 0.778 -2.296 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.535 1.209 -3.729 1.00 0.00 H new ATOM 20 N MET A 3 2.230 3.006 -3.455 1.00 0.00 N ATOM 21 CA MET A 3 1.487 4.046 -4.158 1.00 0.00 C ATOM 22 C MET A 3 0.478 4.714 -3.229 1.00 0.00 C ATOM 23 O MET A 3 0.123 5.877 -3.417 1.00 0.00 O ATOM 24 CB MET A 3 0.768 3.457 -5.373 1.00 0.00 C ATOM 25 CG MET A 3 1.699 2.757 -6.349 1.00 0.00 C ATOM 26 SD MET A 3 0.975 2.575 -7.991 1.00 0.00 S ATOM 27 CE MET A 3 1.050 4.264 -8.582 1.00 0.00 C ATOM 0 H MET A 3 1.965 2.054 -3.708 1.00 0.00 H new ATOM 0 HA MET A 3 2.198 4.800 -4.497 1.00 0.00 H new ATOM 0 HB2 MET A 3 0.014 2.748 -5.031 1.00 0.00 H new ATOM 0 HB3 MET A 3 0.241 4.255 -5.895 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.629 3.321 -6.427 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.955 1.772 -5.958 1.00 0.00 H new ATOM 0 HE1 MET A 3 0.964 4.273 -9.669 1.00 0.00 H new ATOM 0 HE2 MET A 3 0.231 4.838 -8.148 1.00 0.00 H new ATOM 0 HE3 MET A 3 2.001 4.710 -8.289 1.00 0.00 H new ATOM 37 N ALA A 4 0.019 3.970 -2.228 1.00 0.00 N ATOM 38 CA ALA A 4 -0.948 4.491 -1.270 1.00 0.00 C ATOM 39 C ALA A 4 -0.302 5.508 -0.336 1.00 0.00 C ATOM 40 O ALA A 4 -0.934 6.485 0.069 1.00 0.00 O ATOM 41 CB ALA A 4 -1.564 3.353 -0.470 1.00 0.00 C ATOM 0 H ALA A 4 0.301 3.004 -2.060 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.737 4.998 -1.826 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.284 3.757 0.242 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.070 2.664 -1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.780 2.821 0.069 1.00 0.00 H new ATOM 47 N THR A 5 0.961 5.273 0.005 1.00 0.00 N ATOM 48 CA THR A 5 1.693 6.167 0.893 1.00 0.00 C ATOM 49 C THR A 5 2.160 7.416 0.153 1.00 0.00 C ATOM 50 O THR A 5 2.307 8.483 0.748 1.00 0.00 O ATOM 51 CB THR A 5 2.915 5.466 1.516 1.00 0.00 C ATOM 52 OG1 THR A 5 3.493 4.559 0.570 1.00 0.00 O ATOM 53 CG2 THR A 5 2.520 4.710 2.775 1.00 0.00 C ATOM 0 H THR A 5 1.499 4.470 -0.321 1.00 0.00 H new ATOM 0 HA THR A 5 1.005 6.454 1.688 1.00 0.00 H new ATOM 0 HB THR A 5 3.648 6.228 1.783 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.409 4.931 -0.333 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.399 4.223 3.198 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.106 5.407 3.503 1.00 0.00 H new ATOM 0 HG23 THR A 5 1.772 3.957 2.528 1.00 0.00 H new ATOM 61 N ARG A 6 2.392 7.275 -1.148 1.00 0.00 N ATOM 62 CA ARG A 6 2.843 8.392 -1.969 1.00 0.00 C ATOM 63 C ARG A 6 1.767 9.470 -2.060 1.00 0.00 C ATOM 64 O ARG A 6 1.999 10.623 -1.699 1.00 0.00 O ATOM 65 CB ARG A 6 3.212 7.905 -3.372 1.00 0.00 C ATOM 66 CG ARG A 6 3.965 8.936 -4.196 1.00 0.00 C ATOM 67 CD ARG A 6 5.408 9.072 -3.736 1.00 0.00 C ATOM 68 NE ARG A 6 6.237 9.752 -4.727 1.00 0.00 N ATOM 69 CZ ARG A 6 7.406 10.316 -4.445 1.00 0.00 C ATOM 70 NH1 ARG A 6 7.882 10.279 -3.209 1.00 0.00 N ATOM 71 NH2 ARG A 6 8.102 10.917 -5.402 1.00 0.00 N ATOM 0 H ARG A 6 2.275 6.398 -1.656 1.00 0.00 H new ATOM 0 HA ARG A 6 3.726 8.823 -1.497 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.821 7.005 -3.286 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.301 7.624 -3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.943 8.649 -5.247 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.465 9.901 -4.118 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.438 9.625 -2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.820 8.083 -3.537 1.00 0.00 H new ATOM 0 HE ARG A 6 5.900 9.796 -5.689 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.350 9.817 -2.471 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.780 10.713 -2.995 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.739 10.946 -6.355 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.000 11.350 -5.185 1.00 0.00 H new ATOM 85 N GLN A 7 0.591 9.085 -2.545 1.00 0.00 N ATOM 86 CA GLN A 7 -0.520 10.019 -2.684 1.00 0.00 C ATOM 87 C GLN A 7 -0.983 10.521 -1.320 1.00 0.00 C ATOM 88 O GLN A 7 -1.528 11.618 -1.204 1.00 0.00 O ATOM 89 CB GLN A 7 -1.685 9.353 -3.418 1.00 0.00 C ATOM 90 CG GLN A 7 -1.903 9.888 -4.824 1.00 0.00 C ATOM 91 CD GLN A 7 -3.367 9.921 -5.215 1.00 0.00 C ATOM 92 OE1 GLN A 7 -3.925 11.122 -5.319 1.00 0.00 O flip ATOM 93 NE2 GLN A 7 -3.991 8.880 -5.422 1.00 0.00 N flip ATOM 0 H GLN A 7 0.383 8.134 -2.848 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.173 10.873 -3.266 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.504 8.279 -3.471 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.597 9.495 -2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.489 10.894 -4.894 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.355 9.268 -5.534 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.523 7.978 -5.331 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.976 8.919 -5.685 1.00 0.00 H new ATOM 102 N ALA A 8 -0.763 9.710 -0.291 1.00 0.00 N ATOM 103 CA ALA A 8 -1.156 10.073 1.065 1.00 0.00 C ATOM 104 C ALA A 8 -0.570 11.422 1.465 1.00 0.00 C ATOM 105 O ALA A 8 -1.132 12.132 2.298 1.00 0.00 O ATOM 106 CB ALA A 8 -0.722 8.995 2.047 1.00 0.00 C ATOM 0 H ALA A 8 -0.315 8.797 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.242 10.157 1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.022 9.279 3.056 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.194 8.049 1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.362 8.883 2.009 1.00 0.00 H new ATOM 112 N ARG A 9 0.564 11.770 0.865 1.00 0.00 N ATOM 113 CA ARG A 9 1.228 13.034 1.160 1.00 0.00 C ATOM 114 C ARG A 9 0.408 14.212 0.644 1.00 0.00 C ATOM 115 O ARG A 9 -0.006 15.078 1.414 1.00 0.00 O ATOM 116 CB ARG A 9 2.625 13.058 0.537 1.00 0.00 C ATOM 117 CG ARG A 9 3.614 13.930 1.294 1.00 0.00 C ATOM 118 CD ARG A 9 4.319 13.148 2.391 1.00 0.00 C ATOM 119 NE ARG A 9 5.109 14.017 3.261 1.00 0.00 N ATOM 120 CZ ARG A 9 6.037 13.569 4.099 1.00 0.00 C ATOM 121 NH1 ARG A 9 6.291 12.271 4.181 1.00 0.00 N ATOM 122 NH2 ARG A 9 6.713 14.422 4.858 1.00 0.00 N ATOM 0 H ARG A 9 1.042 11.194 0.172 1.00 0.00 H new ATOM 0 HA ARG A 9 1.319 13.124 2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.011 12.040 0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.550 13.416 -0.490 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.352 14.332 0.600 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.091 14.781 1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.580 12.613 2.987 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.969 12.398 1.941 1.00 0.00 H new ATOM 0 HE ARG A 9 4.938 15.022 3.223 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.773 11.612 3.599 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.004 11.931 4.826 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.520 15.422 4.798 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.426 14.078 5.502 1.00 0.00 H new ATOM 136 N ARG A 10 0.179 14.238 -0.665 1.00 0.00 N ATOM 137 CA ARG A 10 -0.590 15.311 -1.285 1.00 0.00 C ATOM 138 C ARG A 10 -2.033 15.301 -0.791 1.00 0.00 C ATOM 139 O ARG A 10 -2.623 16.352 -0.545 1.00 0.00 O ATOM 140 CB ARG A 10 -0.560 15.174 -2.808 1.00 0.00 C ATOM 141 CG ARG A 10 -1.125 13.856 -3.313 1.00 0.00 C ATOM 142 CD ARG A 10 -0.984 13.730 -4.822 1.00 0.00 C ATOM 143 NE ARG A 10 -1.438 14.932 -5.516 1.00 0.00 N ATOM 144 CZ ARG A 10 -1.124 15.217 -6.775 1.00 0.00 C ATOM 145 NH1 ARG A 10 -0.359 14.390 -7.474 1.00 0.00 N ATOM 146 NH2 ARG A 10 -1.576 16.330 -7.337 1.00 0.00 N ATOM 0 H ARG A 10 0.515 13.529 -1.317 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.134 16.260 -1.003 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.126 15.995 -3.249 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.469 15.274 -3.153 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.608 13.028 -2.828 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.177 13.781 -3.037 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.059 13.538 -5.074 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.559 12.872 -5.169 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.029 15.589 -5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.010 13.533 -7.045 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.119 14.611 -8.440 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.165 16.968 -6.802 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.334 16.548 -8.304 1.00 0.00 H new ATOM 160 N ASN A 11 -2.596 14.105 -0.648 1.00 0.00 N ATOM 161 CA ASN A 11 -3.971 13.959 -0.185 1.00 0.00 C ATOM 162 C ASN A 11 -4.188 14.712 1.124 1.00 0.00 C ATOM 163 O ASN A 11 -5.231 15.333 1.329 1.00 0.00 O ATOM 164 CB ASN A 11 -4.313 12.479 0.003 1.00 0.00 C ATOM 165 CG ASN A 11 -4.963 11.875 -1.226 1.00 0.00 C ATOM 166 OD1 ASN A 11 -5.894 12.446 -1.794 1.00 0.00 O ATOM 167 ND2 ASN A 11 -4.474 10.713 -1.643 1.00 0.00 N ATOM 0 H ASN A 11 -2.121 13.224 -0.846 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.630 14.385 -0.942 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.404 11.926 0.239 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.983 12.369 0.856 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.871 10.258 -2.465 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.701 10.275 -1.141 1.00 0.00 H new ATOM 174 N ARG A 12 -3.195 14.654 2.005 1.00 0.00 N ATOM 175 CA ARG A 12 -3.276 15.331 3.294 1.00 0.00 C ATOM 176 C ARG A 12 -3.617 16.807 3.112 1.00 0.00 C ATOM 177 O ARG A 12 -4.385 17.377 3.888 1.00 0.00 O ATOM 178 CB ARG A 12 -1.955 15.191 4.052 1.00 0.00 C ATOM 179 CG ARG A 12 -2.110 15.249 5.563 1.00 0.00 C ATOM 180 CD ARG A 12 -1.032 14.438 6.265 1.00 0.00 C ATOM 181 NE ARG A 12 -1.453 14.006 7.595 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.610 13.582 8.531 1.00 0.00 C ATOM 183 NH1 ARG A 12 0.691 13.534 8.283 1.00 0.00 N ATOM 184 NH2 ARG A 12 -1.069 13.205 9.717 1.00 0.00 N ATOM 0 H ARG A 12 -2.325 14.145 1.850 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.070 14.861 3.874 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.488 14.245 3.779 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.278 15.984 3.734 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.061 16.286 5.895 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.093 14.870 5.844 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.784 13.565 5.661 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.124 15.036 6.348 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.448 14.031 7.818 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.048 13.823 7.372 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.336 13.208 9.003 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.070 13.240 9.911 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.421 12.880 10.435 1.00 0.00 H new ATOM 198 N ARG A 13 -3.041 17.420 2.084 1.00 0.00 N ATOM 199 CA ARG A 13 -3.282 18.830 1.801 1.00 0.00 C ATOM 200 C ARG A 13 -4.716 19.052 1.329 1.00 0.00 C ATOM 201 O ARG A 13 -5.374 20.009 1.737 1.00 0.00 O ATOM 202 CB ARG A 13 -2.301 19.335 0.743 1.00 0.00 C ATOM 203 CG ARG A 13 -0.856 18.954 1.020 1.00 0.00 C ATOM 204 CD ARG A 13 0.070 19.439 -0.084 1.00 0.00 C ATOM 205 NE ARG A 13 -0.316 18.916 -1.392 1.00 0.00 N ATOM 206 CZ ARG A 13 0.371 19.142 -2.506 1.00 0.00 C ATOM 207 NH1 ARG A 13 1.474 19.877 -2.471 1.00 0.00 N ATOM 208 NH2 ARG A 13 -0.044 18.631 -3.658 1.00 0.00 N ATOM 0 H ARG A 13 -2.404 16.962 1.432 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.130 19.391 2.723 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.592 18.938 -0.229 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.376 20.421 0.679 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.542 19.381 1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.776 17.871 1.114 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.061 20.529 -0.112 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.092 19.135 0.141 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.160 18.346 -1.453 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.797 20.270 -1.587 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.000 20.049 -3.328 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.891 18.064 -3.689 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.484 18.805 -4.513 1.00 0.00 H new ATOM 222 N ARG A 14 -5.194 18.161 0.465 1.00 0.00 N ATOM 223 CA ARG A 14 -6.548 18.261 -0.064 1.00 0.00 C ATOM 224 C ARG A 14 -7.575 18.249 1.064 1.00 0.00 C ATOM 225 O ARG A 14 -8.447 19.116 1.133 1.00 0.00 O ATOM 226 CB ARG A 14 -6.826 17.110 -1.033 1.00 0.00 C ATOM 227 CG ARG A 14 -6.339 17.375 -2.449 1.00 0.00 C ATOM 228 CD ARG A 14 -7.047 16.483 -3.457 1.00 0.00 C ATOM 229 NE ARG A 14 -6.352 15.212 -3.646 1.00 0.00 N ATOM 230 CZ ARG A 14 -5.234 15.084 -4.352 1.00 0.00 C ATOM 231 NH1 ARG A 14 -4.687 16.143 -4.932 1.00 0.00 N ATOM 232 NH2 ARG A 14 -4.661 13.894 -4.478 1.00 0.00 N ATOM 0 H ARG A 14 -4.663 17.362 0.117 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.633 19.207 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.348 16.206 -0.657 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.899 16.917 -1.057 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.510 18.421 -2.704 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.264 17.205 -2.503 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.066 16.292 -3.120 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.119 17.002 -4.413 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.747 14.377 -3.212 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.125 17.059 -4.837 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.829 16.041 -5.473 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.079 13.077 -4.033 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.803 13.796 -5.020 1.00 0.00 H new ATOM 246 N ARG A 15 -7.467 17.261 1.946 1.00 0.00 N ATOM 247 CA ARG A 15 -8.387 17.135 3.070 1.00 0.00 C ATOM 248 C ARG A 15 -8.286 18.345 3.993 1.00 0.00 C ATOM 249 O ARG A 15 -9.270 18.749 4.613 1.00 0.00 O ATOM 250 CB ARG A 15 -8.094 15.855 3.855 1.00 0.00 C ATOM 251 CG ARG A 15 -8.841 14.637 3.337 1.00 0.00 C ATOM 252 CD ARG A 15 -8.297 14.180 1.993 1.00 0.00 C ATOM 253 NE ARG A 15 -8.862 14.944 0.884 1.00 0.00 N ATOM 254 CZ ARG A 15 -10.097 14.771 0.426 1.00 0.00 C ATOM 255 NH1 ARG A 15 -10.891 13.865 0.979 1.00 0.00 N ATOM 256 NH2 ARG A 15 -10.539 15.506 -0.586 1.00 0.00 N ATOM 0 H ARG A 15 -6.751 16.536 1.904 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.401 17.086 2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.023 15.655 3.821 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.355 16.013 4.901 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.759 13.825 4.059 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.901 14.873 3.241 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.212 14.282 1.988 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.518 13.122 1.854 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.276 15.649 0.437 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.554 13.299 1.758 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.839 13.734 0.626 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.931 16.204 -1.013 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.487 15.373 -0.937 1.00 0.00 H new ATOM 270 N TRP A 16 -7.091 18.919 4.080 1.00 0.00 N ATOM 271 CA TRP A 16 -6.862 20.083 4.928 1.00 0.00 C ATOM 272 C TRP A 16 -7.819 21.214 4.570 1.00 0.00 C ATOM 273 O TRP A 16 -8.379 21.868 5.450 1.00 0.00 O ATOM 274 CB TRP A 16 -5.415 20.561 4.794 1.00 0.00 C ATOM 275 CG TRP A 16 -4.933 21.336 5.982 1.00 0.00 C ATOM 276 CD1 TRP A 16 -5.157 21.043 7.297 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.147 22.532 5.964 1.00 0.00 C ATOM 278 NE1 TRP A 16 -4.557 21.986 8.097 1.00 0.00 N ATOM 279 CE2 TRP A 16 -3.930 22.909 7.304 1.00 0.00 C ATOM 280 CE3 TRP A 16 -3.603 23.320 4.946 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -3.195 24.040 7.649 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -2.873 24.442 5.290 1.00 0.00 C ATOM 283 CH2 TRP A 16 -2.674 24.793 6.632 1.00 0.00 C ATOM 0 H TRP A 16 -6.266 18.597 3.574 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.046 19.790 5.962 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.767 19.697 4.645 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.326 21.183 3.903 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -5.722 20.195 7.655 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -4.576 21.996 9.117 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.750 23.057 3.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.041 24.313 8.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.449 25.059 4.511 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.098 25.675 6.868 1.00 0.00 H new ATOM 294 N ARG A 17 -8.003 21.440 3.273 1.00 0.00 N ATOM 295 CA ARG A 17 -8.893 22.494 2.800 1.00 0.00 C ATOM 296 C ARG A 17 -10.296 22.320 3.374 1.00 0.00 C ATOM 297 O ARG A 17 -10.819 23.214 4.037 1.00 0.00 O ATOM 298 CB ARG A 17 -8.952 22.492 1.271 1.00 0.00 C ATOM 299 CG ARG A 17 -8.914 23.882 0.658 1.00 0.00 C ATOM 300 CD ARG A 17 -10.207 24.640 0.914 1.00 0.00 C ATOM 301 NE ARG A 17 -10.929 24.925 -0.323 1.00 0.00 N ATOM 302 CZ ARG A 17 -10.534 25.829 -1.212 1.00 0.00 C ATOM 303 NH1 ARG A 17 -9.430 26.532 -1.002 1.00 0.00 N ATOM 304 NH2 ARG A 17 -11.245 26.031 -2.314 1.00 0.00 N ATOM 0 H ARG A 17 -7.548 20.908 2.531 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.496 23.450 3.141 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.115 21.911 0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.864 21.988 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.075 24.441 1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.744 23.803 -0.416 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.844 24.056 1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.983 25.575 1.427 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.783 24.401 -0.515 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.881 26.379 -0.156 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.129 27.226 -1.687 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.095 25.492 -2.478 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.941 26.725 -2.997 1.00 0.00 H new ATOM 318 N GLU A 18 -10.897 21.164 3.113 1.00 0.00 N ATOM 319 CA GLU A 18 -12.240 20.874 3.604 1.00 0.00 C ATOM 320 C GLU A 18 -12.300 20.989 5.124 1.00 0.00 C ATOM 321 O GLU A 18 -13.299 21.442 5.684 1.00 0.00 O ATOM 322 CB GLU A 18 -12.674 19.473 3.169 1.00 0.00 C ATOM 323 CG GLU A 18 -12.938 19.352 1.678 1.00 0.00 C ATOM 324 CD GLU A 18 -13.131 17.915 1.234 1.00 0.00 C ATOM 325 OE1 GLU A 18 -12.130 17.170 1.181 1.00 0.00 O ATOM 326 OE2 GLU A 18 -14.284 17.536 0.941 1.00 0.00 O ATOM 0 H GLU A 18 -10.476 20.413 2.565 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.923 21.607 3.175 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.901 18.758 3.451 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.577 19.197 3.713 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -13.826 19.930 1.422 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.104 19.789 1.129 1.00 0.00 H new ATOM 333 N ARG A 19 -11.225 20.576 5.786 1.00 0.00 N ATOM 334 CA ARG A 19 -11.156 20.630 7.241 1.00 0.00 C ATOM 335 C ARG A 19 -11.328 22.062 7.741 1.00 0.00 C ATOM 336 O ARG A 19 -11.830 22.289 8.841 1.00 0.00 O ATOM 337 CB ARG A 19 -9.821 20.065 7.731 1.00 0.00 C ATOM 338 CG ARG A 19 -9.863 19.560 9.164 1.00 0.00 C ATOM 339 CD ARG A 19 -8.493 19.630 9.820 1.00 0.00 C ATOM 340 NE ARG A 19 -8.399 18.757 10.987 1.00 0.00 N ATOM 341 CZ ARG A 19 -8.993 19.014 12.147 1.00 0.00 C ATOM 342 NH1 ARG A 19 -9.720 20.114 12.293 1.00 0.00 N ATOM 343 NH2 ARG A 19 -8.861 18.171 13.163 1.00 0.00 N ATOM 0 H ARG A 19 -10.389 20.200 5.338 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.969 20.023 7.641 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.519 19.248 7.075 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.057 20.838 7.649 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.574 20.153 9.739 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.222 18.531 9.178 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.729 19.349 9.095 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.286 20.658 10.119 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.847 17.903 10.907 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.824 20.764 11.514 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.175 20.310 13.184 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.303 17.324 13.054 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.318 18.370 14.053 1.00 0.00 H new ATOM 357 N GLN A 20 -10.906 23.022 6.924 1.00 0.00 N ATOM 358 CA GLN A 20 -11.013 24.431 7.284 1.00 0.00 C ATOM 359 C GLN A 20 -12.378 24.991 6.895 1.00 0.00 C ATOM 360 O GLN A 20 -12.862 25.948 7.498 1.00 0.00 O ATOM 361 CB GLN A 20 -9.905 25.238 6.606 1.00 0.00 C ATOM 362 CG GLN A 20 -9.466 26.458 7.400 1.00 0.00 C ATOM 363 CD GLN A 20 -8.090 26.951 7.000 1.00 0.00 C ATOM 364 OE1 GLN A 20 -7.956 27.971 6.322 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.057 26.229 7.417 1.00 0.00 N ATOM 0 H GLN A 20 -10.488 22.850 6.010 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.902 24.513 8.365 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.043 24.591 6.444 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.251 25.560 5.624 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.191 27.260 7.257 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.466 26.214 8.462 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.213 25.391 7.977 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.107 26.512 7.178 1.00 0.00 H new ATOM 374 N ARG A 21 -12.992 24.388 5.882 1.00 0.00 N ATOM 375 CA ARG A 21 -14.300 24.827 5.411 1.00 0.00 C ATOM 376 C ARG A 21 -15.295 24.907 6.565 1.00 0.00 C ATOM 377 O ARG A 21 -16.218 25.720 6.546 1.00 0.00 O ATOM 378 CB ARG A 21 -14.825 23.873 4.336 1.00 0.00 C ATOM 379 CG ARG A 21 -15.741 24.541 3.324 1.00 0.00 C ATOM 380 CD ARG A 21 -15.000 25.593 2.512 1.00 0.00 C ATOM 381 NE ARG A 21 -15.612 25.804 1.203 1.00 0.00 N ATOM 382 CZ ARG A 21 -15.329 26.838 0.418 1.00 0.00 C ATOM 383 NH1 ARG A 21 -14.448 27.749 0.808 1.00 0.00 N ATOM 384 NH2 ARG A 21 -15.927 26.961 -0.760 1.00 0.00 N ATOM 0 H ARG A 21 -12.605 23.594 5.372 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.188 25.822 4.981 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.979 23.430 3.811 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.364 23.057 4.818 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.156 23.788 2.654 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -16.581 25.004 3.842 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -14.988 26.534 3.062 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.962 25.286 2.382 1.00 0.00 H new ATOM 0 HE ARG A 21 -16.294 25.121 0.873 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.986 27.657 1.713 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.233 28.542 0.203 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -16.605 26.262 -1.064 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -15.709 27.755 -1.362 1.00 0.00 H new ATOM 398 N ALA A 22 -15.099 24.057 7.568 1.00 0.00 N ATOM 399 CA ALA A 22 -15.978 24.033 8.731 1.00 0.00 C ATOM 400 C ALA A 22 -15.811 25.295 9.572 1.00 0.00 C ATOM 401 O ALA A 22 -16.776 25.808 10.136 1.00 0.00 O ATOM 402 CB ALA A 22 -15.705 22.796 9.573 1.00 0.00 C ATOM 0 H ALA A 22 -14.340 23.376 7.599 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.008 23.998 8.376 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.368 22.791 10.438 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.882 21.902 8.975 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.669 22.807 9.911 1.00 0.00 H new ATOM 408 N ALA A 23 -14.579 25.788 9.651 1.00 0.00 N ATOM 409 CA ALA A 23 -14.287 26.990 10.422 1.00 0.00 C ATOM 410 C ALA A 23 -14.542 28.247 9.597 1.00 0.00 C ATOM 411 O ALA A 23 -15.284 29.135 10.016 1.00 0.00 O ATOM 412 CB ALA A 23 -12.848 26.964 10.915 1.00 0.00 C ATOM 0 H ALA A 23 -13.768 25.374 9.191 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.955 27.010 11.283 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.644 27.868 11.489 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.696 26.090 11.548 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.172 26.916 10.061 1.00 0.00 H new ATOM 418 N ALA A 24 -13.922 28.315 8.424 1.00 0.00 N ATOM 419 CA ALA A 24 -14.084 29.463 7.540 1.00 0.00 C ATOM 420 C ALA A 24 -15.534 29.611 7.093 1.00 0.00 C ATOM 421 O ALA A 24 -16.051 30.723 6.989 1.00 0.00 O ATOM 422 CB ALA A 24 -13.168 29.333 6.333 1.00 0.00 C ATOM 0 H ALA A 24 -13.303 27.589 8.064 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.809 30.360 8.095 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.300 30.197 5.682 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.131 29.284 6.666 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.416 28.424 5.785 1.00 0.00 H new ATOM 428 N ALA A 25 -16.185 28.483 6.827 1.00 0.00 N ATOM 429 CA ALA A 25 -17.576 28.488 6.392 1.00 0.00 C ATOM 430 C ALA A 25 -18.483 27.861 7.446 1.00 0.00 C ATOM 431 O ALA A 25 -18.316 26.697 7.810 1.00 0.00 O ATOM 432 CB ALA A 25 -17.717 27.753 5.067 1.00 0.00 C ATOM 0 H ALA A 25 -15.771 27.554 6.905 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.884 29.524 6.255 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.761 27.764 4.754 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -17.106 28.246 4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.385 26.722 5.186 1.00 0.00 H new ATOM 438 N ARG A 26 -19.443 28.641 7.933 1.00 0.00 N ATOM 439 CA ARG A 26 -20.375 28.162 8.947 1.00 0.00 C ATOM 440 C ARG A 26 -21.478 27.317 8.315 1.00 0.00 C ATOM 441 O ARG A 26 -22.664 27.597 8.489 1.00 0.00 O ATOM 442 CB ARG A 26 -20.991 29.342 9.702 1.00 0.00 C ATOM 443 CG ARG A 26 -20.057 29.963 10.727 1.00 0.00 C ATOM 444 CD ARG A 26 -20.643 31.237 11.315 1.00 0.00 C ATOM 445 NE ARG A 26 -19.998 31.606 12.573 1.00 0.00 N ATOM 446 CZ ARG A 26 -20.197 32.767 13.187 1.00 0.00 C ATOM 447 NH1 ARG A 26 -21.018 33.666 12.663 1.00 0.00 N ATOM 448 NH2 ARG A 26 -19.574 33.030 14.329 1.00 0.00 N ATOM 449 OXT ARG A 26 -21.197 26.345 7.618 1.00 0.00 O ATOM 0 H ARG A 26 -19.596 29.607 7.642 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.821 27.539 9.649 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -21.289 30.106 8.984 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -21.898 29.007 10.205 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.864 29.247 11.526 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -19.098 30.185 10.260 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -20.533 32.051 10.599 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -21.712 31.101 11.482 1.00 0.00 H new ATOM 0 HE ARG A 26 -19.360 30.936 13.003 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -21.499 33.467 11.786 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -21.169 34.557 13.137 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -18.942 32.340 14.736 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -19.727 33.922 14.800 1.00 0.00 H new TER 463 ARG A 26