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+ -118:sc= 0.0982 (180deg=0) USER MOD Single : A 3 MET CE :methyl -130:sc= 0 (180deg=-0.0856) USER MOD Single : A 5 THR OG1 : rot -70:sc= 0.419 USER MOD Single : A 7 GLN : amide:sc= -0.806 K(o=-0.81,f=-2.9!) USER MOD Single : A 11 ASN : amide:sc= -0.542 K(o=-0.54,f=-0.0037) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.330 0.000 0.000 1.00 0.00 N ATOM 2 CA GLY A 1 2.071 0.001 -1.247 1.00 0.00 C ATOM 3 C GLY A 1 3.048 1.157 -1.340 1.00 0.00 C ATOM 4 O GLY A 1 3.079 2.023 -0.467 1.00 0.00 O ATOM 0 H1 GLY A 1 1.543 -0.869 0.530 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.604 0.827 0.567 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.311 0.041 -0.202 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.615 -0.939 -1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.372 0.052 -2.082 1.00 0.00 H new ATOM 10 N ALA A 2 3.848 1.169 -2.401 1.00 0.00 N ATOM 11 CA ALA A 2 4.830 2.227 -2.605 1.00 0.00 C ATOM 12 C ALA A 2 4.163 3.508 -3.094 1.00 0.00 C ATOM 13 O ALA A 2 4.509 4.605 -2.656 1.00 0.00 O ATOM 14 CB ALA A 2 5.896 1.775 -3.592 1.00 0.00 C ATOM 0 H ALA A 2 3.835 0.458 -3.132 1.00 0.00 H new ATOM 0 HA ALA A 2 5.304 2.438 -1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.622 2.575 -3.735 1.00 0.00 H new ATOM 0 HB2 ALA A 2 6.401 0.891 -3.202 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.429 1.534 -4.547 1.00 0.00 H new ATOM 20 N MET A 3 3.207 3.361 -4.005 1.00 0.00 N ATOM 21 CA MET A 3 2.491 4.508 -4.553 1.00 0.00 C ATOM 22 C MET A 3 1.464 5.034 -3.556 1.00 0.00 C ATOM 23 O MET A 3 1.116 6.215 -3.574 1.00 0.00 O ATOM 24 CB MET A 3 1.799 4.126 -5.863 1.00 0.00 C ATOM 25 CG MET A 3 2.731 3.482 -6.877 1.00 0.00 C ATOM 26 SD MET A 3 1.973 3.307 -8.503 1.00 0.00 S ATOM 27 CE MET A 3 2.083 4.987 -9.112 1.00 0.00 C ATOM 0 H MET A 3 2.910 2.460 -4.379 1.00 0.00 H new ATOM 0 HA MET A 3 3.216 5.297 -4.751 1.00 0.00 H new ATOM 0 HB2 MET A 3 0.981 3.439 -5.646 1.00 0.00 H new ATOM 0 HB3 MET A 3 1.356 5.019 -6.304 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.636 4.082 -6.965 1.00 0.00 H new ATOM 0 HG3 MET A 3 3.034 2.500 -6.514 1.00 0.00 H new ATOM 0 HE1 MET A 3 1.110 5.302 -9.487 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.391 5.648 -8.302 1.00 0.00 H new ATOM 0 HE3 MET A 3 2.815 5.035 -9.918 1.00 0.00 H new ATOM 37 N ALA A 4 0.981 4.151 -2.689 1.00 0.00 N ATOM 38 CA ALA A 4 -0.006 4.528 -1.684 1.00 0.00 C ATOM 39 C ALA A 4 0.466 5.732 -0.876 1.00 0.00 C ATOM 40 O ALA A 4 -0.334 6.582 -0.483 1.00 0.00 O ATOM 41 CB ALA A 4 -0.296 3.352 -0.762 1.00 0.00 C ATOM 0 H ALA A 4 1.257 3.169 -2.662 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.925 4.807 -2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.034 3.647 -0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.684 2.518 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.623 3.047 -0.261 1.00 0.00 H new ATOM 47 N THR A 5 1.771 5.799 -0.629 1.00 0.00 N ATOM 48 CA THR A 5 2.349 6.898 0.134 1.00 0.00 C ATOM 49 C THR A 5 2.374 8.183 -0.686 1.00 0.00 C ATOM 50 O THR A 5 2.163 9.273 -0.154 1.00 0.00 O ATOM 51 CB THR A 5 3.782 6.569 0.595 1.00 0.00 C ATOM 52 OG1 THR A 5 4.576 6.165 -0.526 1.00 0.00 O ATOM 53 CG2 THR A 5 3.774 5.465 1.641 1.00 0.00 C ATOM 0 H THR A 5 2.447 5.105 -0.947 1.00 0.00 H new ATOM 0 HA THR A 5 1.717 7.041 1.010 1.00 0.00 H new ATOM 0 HB THR A 5 4.212 7.466 1.040 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.275 5.287 -0.841 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.797 5.250 1.951 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.193 5.787 2.505 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.327 4.566 1.217 1.00 0.00 H new ATOM 61 N ARG A 6 2.630 8.048 -1.982 1.00 0.00 N ATOM 62 CA ARG A 6 2.682 9.199 -2.875 1.00 0.00 C ATOM 63 C ARG A 6 1.353 9.949 -2.873 1.00 0.00 C ATOM 64 O ARG A 6 1.299 11.133 -2.542 1.00 0.00 O ATOM 65 CB ARG A 6 3.027 8.753 -4.298 1.00 0.00 C ATOM 66 CG ARG A 6 3.614 9.861 -5.158 1.00 0.00 C ATOM 67 CD ARG A 6 5.123 9.949 -4.998 1.00 0.00 C ATOM 68 NE ARG A 6 5.824 9.073 -5.933 1.00 0.00 N ATOM 69 CZ ARG A 6 7.126 9.157 -6.185 1.00 0.00 C ATOM 70 NH1 ARG A 6 7.864 10.073 -5.573 1.00 0.00 N ATOM 71 NH2 ARG A 6 7.691 8.324 -7.049 1.00 0.00 N ATOM 0 H ARG A 6 2.805 7.152 -2.438 1.00 0.00 H new ATOM 0 HA ARG A 6 3.460 9.872 -2.514 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.737 7.928 -4.249 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.126 8.370 -4.778 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.368 9.680 -6.204 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.162 10.814 -4.884 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.445 10.979 -5.155 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.396 9.682 -3.977 1.00 0.00 H new ATOM 0 HE ARG A 6 5.284 8.357 -6.419 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.432 10.714 -4.908 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.863 10.136 -5.768 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.126 7.618 -7.521 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.691 8.390 -7.242 1.00 0.00 H new ATOM 85 N GLN A 7 0.285 9.251 -3.246 1.00 0.00 N ATOM 86 CA GLN A 7 -1.043 9.852 -3.288 1.00 0.00 C ATOM 87 C GLN A 7 -1.515 10.226 -1.887 1.00 0.00 C ATOM 88 O GLN A 7 -2.326 11.136 -1.718 1.00 0.00 O ATOM 89 CB GLN A 7 -2.040 8.890 -3.936 1.00 0.00 C ATOM 90 CG GLN A 7 -3.365 9.541 -4.299 1.00 0.00 C ATOM 91 CD GLN A 7 -3.216 10.618 -5.356 1.00 0.00 C ATOM 92 OE1 GLN A 7 -3.271 11.811 -5.055 1.00 0.00 O ATOM 93 NE2 GLN A 7 -3.024 10.202 -6.602 1.00 0.00 N ATOM 0 H GLN A 7 0.313 8.270 -3.523 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.985 10.761 -3.886 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.593 8.469 -4.836 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.227 8.060 -3.255 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.054 8.777 -4.659 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.810 9.975 -3.403 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.985 9.203 -6.806 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.915 10.881 -7.355 1.00 0.00 H new ATOM 102 N ALA A 8 -1.004 9.517 -0.886 1.00 0.00 N ATOM 103 CA ALA A 8 -1.373 9.777 0.500 1.00 0.00 C ATOM 104 C ALA A 8 -0.967 11.185 0.922 1.00 0.00 C ATOM 105 O ALA A 8 -1.709 11.870 1.627 1.00 0.00 O ATOM 106 CB ALA A 8 -0.734 8.744 1.418 1.00 0.00 C ATOM 0 H ALA A 8 -0.333 8.758 -1.009 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.457 9.700 0.582 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.018 8.950 2.450 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.077 7.748 1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.351 8.794 1.323 1.00 0.00 H new ATOM 112 N ARG A 9 0.214 11.611 0.487 1.00 0.00 N ATOM 113 CA ARG A 9 0.719 12.937 0.821 1.00 0.00 C ATOM 114 C ARG A 9 -0.298 14.014 0.453 1.00 0.00 C ATOM 115 O ARG A 9 -0.350 15.072 1.080 1.00 0.00 O ATOM 116 CB ARG A 9 2.041 13.200 0.098 1.00 0.00 C ATOM 117 CG ARG A 9 2.889 14.279 0.753 1.00 0.00 C ATOM 118 CD ARG A 9 3.681 13.729 1.928 1.00 0.00 C ATOM 119 NE ARG A 9 4.767 12.853 1.495 1.00 0.00 N ATOM 120 CZ ARG A 9 5.575 12.215 2.333 1.00 0.00 C ATOM 121 NH1 ARG A 9 5.421 12.353 3.642 1.00 0.00 N ATOM 122 NH2 ARG A 9 6.541 11.436 1.862 1.00 0.00 N ATOM 0 H ARG A 9 0.839 11.057 -0.098 1.00 0.00 H new ATOM 0 HA ARG A 9 0.888 12.974 1.897 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.614 12.274 0.058 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.831 13.490 -0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.574 14.702 0.018 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.247 15.091 1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.092 14.556 2.507 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.013 13.178 2.589 1.00 0.00 H new ATOM 0 HE ARG A 9 4.912 12.725 0.494 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.680 12.951 4.008 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.043 11.861 4.283 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.663 11.327 0.855 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.161 10.946 2.507 1.00 0.00 H new ATOM 136 N ARG A 10 -1.103 13.737 -0.567 1.00 0.00 N ATOM 137 CA ARG A 10 -2.116 14.682 -1.020 1.00 0.00 C ATOM 138 C ARG A 10 -3.396 14.541 -0.200 1.00 0.00 C ATOM 139 O ARG A 10 -4.151 15.499 -0.041 1.00 0.00 O ATOM 140 CB ARG A 10 -2.421 14.464 -2.503 1.00 0.00 C ATOM 141 CG ARG A 10 -1.299 14.907 -3.427 1.00 0.00 C ATOM 142 CD ARG A 10 -1.333 14.151 -4.746 1.00 0.00 C ATOM 143 NE ARG A 10 -0.708 14.909 -5.827 1.00 0.00 N ATOM 144 CZ ARG A 10 -0.732 14.529 -7.100 1.00 0.00 C ATOM 145 NH1 ARG A 10 -1.347 13.408 -7.449 1.00 0.00 N ATOM 146 NH2 ARG A 10 -0.141 15.273 -8.027 1.00 0.00 N ATOM 0 H ARG A 10 -1.073 12.865 -1.096 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.725 15.690 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.623 13.406 -2.672 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.330 15.008 -2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.384 15.977 -3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.338 14.745 -2.938 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.821 13.196 -4.630 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.367 13.928 -5.010 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.227 15.777 -5.592 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.803 12.835 -6.740 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.364 13.119 -8.427 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.332 16.137 -7.762 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.160 14.981 -9.004 1.00 0.00 H new ATOM 160 N ASN A 11 -3.632 13.340 0.317 1.00 0.00 N ATOM 161 CA ASN A 11 -4.820 13.073 1.120 1.00 0.00 C ATOM 162 C ASN A 11 -4.789 13.872 2.419 1.00 0.00 C ATOM 163 O ASN A 11 -5.787 14.475 2.813 1.00 0.00 O ATOM 164 CB ASN A 11 -4.928 11.579 1.428 1.00 0.00 C ATOM 165 CG ASN A 11 -5.533 10.793 0.281 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.477 10.026 0.469 1.00 0.00 O ATOM 167 ND2 ASN A 11 -4.990 10.983 -0.917 1.00 0.00 N ATOM 0 H ASN A 11 -3.016 12.536 0.194 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.693 13.382 0.546 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.937 11.185 1.652 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.536 11.438 2.322 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.355 10.483 -1.728 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.208 11.629 -1.026 1.00 0.00 H new ATOM 174 N ARG A 12 -3.637 13.870 3.081 1.00 0.00 N ATOM 175 CA ARG A 12 -3.476 14.593 4.337 1.00 0.00 C ATOM 176 C ARG A 12 -3.631 16.096 4.122 1.00 0.00 C ATOM 177 O ARG A 12 -4.176 16.801 4.972 1.00 0.00 O ATOM 178 CB ARG A 12 -2.107 14.294 4.951 1.00 0.00 C ATOM 179 CG ARG A 12 -1.889 12.823 5.266 1.00 0.00 C ATOM 180 CD ARG A 12 -2.443 12.459 6.635 1.00 0.00 C ATOM 181 NE ARG A 12 -1.900 11.195 7.126 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.640 11.039 7.516 1.00 0.00 C ATOM 183 NH1 ARG A 12 0.202 12.062 7.473 1.00 0.00 N ATOM 184 NH2 ARG A 12 -0.221 9.857 7.952 1.00 0.00 N ATOM 0 H ARG A 12 -2.801 13.376 2.769 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.255 14.258 5.022 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.329 14.629 4.265 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.995 14.874 5.867 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.370 12.211 4.503 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.823 12.596 5.231 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.210 13.254 7.344 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.529 12.390 6.580 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.522 10.388 7.172 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.117 12.972 7.140 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.169 11.939 7.773 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.867 9.068 7.988 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.747 9.738 8.251 1.00 0.00 H new ATOM 198 N ARG A 13 -3.148 16.579 2.982 1.00 0.00 N ATOM 199 CA ARG A 13 -3.232 17.997 2.657 1.00 0.00 C ATOM 200 C ARG A 13 -4.667 18.396 2.325 1.00 0.00 C ATOM 201 O ARG A 13 -5.107 19.498 2.651 1.00 0.00 O ATOM 202 CB ARG A 13 -2.314 18.327 1.478 1.00 0.00 C ATOM 203 CG ARG A 13 -0.835 18.272 1.824 1.00 0.00 C ATOM 204 CD ARG A 13 0.033 18.457 0.589 1.00 0.00 C ATOM 205 NE ARG A 13 1.395 18.856 0.932 1.00 0.00 N ATOM 206 CZ ARG A 13 2.304 19.218 0.033 1.00 0.00 C ATOM 207 NH1 ARG A 13 1.996 19.233 -1.257 1.00 0.00 N ATOM 208 NH2 ARG A 13 3.523 19.568 0.423 1.00 0.00 N ATOM 0 H ARG A 13 -2.694 16.009 2.268 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.909 18.563 3.531 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.515 17.629 0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.555 19.324 1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.602 19.048 2.554 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.605 17.315 2.292 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.060 17.526 0.022 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.414 19.212 -0.058 1.00 0.00 H new ATOM 0 HE ARG A 13 1.663 18.857 1.916 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.060 18.966 -1.561 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.696 19.511 -1.945 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.763 19.559 1.414 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.220 19.846 -0.268 1.00 0.00 H new ATOM 222 N ARG A 14 -5.391 17.491 1.674 1.00 0.00 N ATOM 223 CA ARG A 14 -6.775 17.748 1.296 1.00 0.00 C ATOM 224 C ARG A 14 -7.695 17.661 2.511 1.00 0.00 C ATOM 225 O ARG A 14 -8.613 18.467 2.665 1.00 0.00 O ATOM 226 CB ARG A 14 -7.229 16.752 0.228 1.00 0.00 C ATOM 227 CG ARG A 14 -8.495 17.173 -0.500 1.00 0.00 C ATOM 228 CD ARG A 14 -8.838 16.208 -1.624 1.00 0.00 C ATOM 229 NE ARG A 14 -9.473 16.885 -2.752 1.00 0.00 N ATOM 230 CZ ARG A 14 -10.760 17.214 -2.782 1.00 0.00 C ATOM 231 NH1 ARG A 14 -11.545 16.929 -1.752 1.00 0.00 N ATOM 232 NH2 ARG A 14 -11.264 17.829 -3.845 1.00 0.00 N ATOM 0 H ARG A 14 -5.042 16.573 1.398 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.832 18.757 0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.428 16.622 -0.500 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.395 15.781 0.696 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.324 17.220 0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.366 18.176 -0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.930 15.710 -1.964 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.504 15.432 -1.245 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.897 17.118 -3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.161 16.456 -0.934 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.533 17.183 -1.778 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.663 18.049 -4.639 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.252 18.081 -3.867 1.00 0.00 H new ATOM 246 N ARG A 15 -7.443 16.678 3.369 1.00 0.00 N ATOM 247 CA ARG A 15 -8.249 16.485 4.568 1.00 0.00 C ATOM 248 C ARG A 15 -8.332 17.774 5.381 1.00 0.00 C ATOM 249 O ARG A 15 -9.373 18.089 5.958 1.00 0.00 O ATOM 250 CB ARG A 15 -7.662 15.365 5.428 1.00 0.00 C ATOM 251 CG ARG A 15 -8.699 14.625 6.256 1.00 0.00 C ATOM 252 CD ARG A 15 -8.048 13.644 7.219 1.00 0.00 C ATOM 253 NE ARG A 15 -9.036 12.840 7.933 1.00 0.00 N ATOM 254 CZ ARG A 15 -8.719 11.885 8.799 1.00 0.00 C ATOM 255 NH1 ARG A 15 -7.447 11.616 9.058 1.00 0.00 N ATOM 256 NH2 ARG A 15 -9.675 11.196 9.410 1.00 0.00 N ATOM 0 H ARG A 15 -6.687 16.003 3.256 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.256 16.206 4.257 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.150 14.652 4.781 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.910 15.787 6.095 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.298 15.343 6.816 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.380 14.089 5.594 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.376 12.987 6.667 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.439 14.192 7.938 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.024 13.022 7.757 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.709 12.143 8.591 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.206 10.882 9.724 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.655 11.400 9.214 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.430 10.463 10.075 1.00 0.00 H new ATOM 270 N TRP A 16 -7.230 18.514 5.421 1.00 0.00 N ATOM 271 CA TRP A 16 -7.178 19.768 6.163 1.00 0.00 C ATOM 272 C TRP A 16 -7.840 20.894 5.377 1.00 0.00 C ATOM 273 O TRP A 16 -8.401 21.823 5.958 1.00 0.00 O ATOM 274 CB TRP A 16 -5.728 20.137 6.482 1.00 0.00 C ATOM 275 CG TRP A 16 -5.126 19.294 7.566 1.00 0.00 C ATOM 276 CD1 TRP A 16 -3.955 18.595 7.505 1.00 0.00 C ATOM 277 CD2 TRP A 16 -5.667 19.063 8.871 1.00 0.00 C ATOM 278 NE1 TRP A 16 -3.735 17.942 8.694 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.770 18.213 9.549 1.00 0.00 C ATOM 280 CE3 TRP A 16 -6.820 19.491 9.535 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -4.993 17.785 10.855 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -7.040 19.066 10.831 1.00 0.00 C ATOM 283 CH2 TRP A 16 -6.130 18.221 11.480 1.00 0.00 C ATOM 0 H TRP A 16 -6.360 18.267 4.948 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.724 19.631 7.096 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.128 20.037 5.578 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.684 21.185 6.779 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.298 18.560 6.648 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.931 17.351 8.906 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -7.527 20.143 9.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.294 17.132 11.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -7.928 19.390 11.353 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -6.330 17.907 12.494 1.00 0.00 H new ATOM 294 N ARG A 17 -7.772 20.805 4.053 1.00 0.00 N ATOM 295 CA ARG A 17 -8.365 21.818 3.187 1.00 0.00 C ATOM 296 C ARG A 17 -9.869 21.921 3.422 1.00 0.00 C ATOM 297 O ARG A 17 -10.386 22.995 3.728 1.00 0.00 O ATOM 298 CB ARG A 17 -8.088 21.489 1.719 1.00 0.00 C ATOM 299 CG ARG A 17 -7.990 22.717 0.828 1.00 0.00 C ATOM 300 CD ARG A 17 -9.363 23.292 0.519 1.00 0.00 C ATOM 301 NE ARG A 17 -9.351 24.121 -0.684 1.00 0.00 N ATOM 302 CZ ARG A 17 -10.445 24.451 -1.360 1.00 0.00 C ATOM 303 NH1 ARG A 17 -11.633 24.024 -0.954 1.00 0.00 N ATOM 304 NH2 ARG A 17 -10.353 25.209 -2.445 1.00 0.00 N ATOM 0 H ARG A 17 -7.312 20.042 3.556 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.911 22.779 3.429 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.157 20.926 1.651 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.881 20.841 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.379 23.475 1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.487 22.454 -0.102 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.077 22.478 0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.706 23.887 1.366 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.453 24.465 -1.023 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.708 23.441 -0.121 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.472 24.279 -1.475 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.441 25.539 -2.761 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.194 25.462 -2.963 1.00 0.00 H new ATOM 318 N GLU A 18 -10.564 20.797 3.277 1.00 0.00 N ATOM 319 CA GLU A 18 -12.009 20.763 3.472 1.00 0.00 C ATOM 320 C GLU A 18 -12.369 21.065 4.924 1.00 0.00 C ATOM 321 O GLU A 18 -13.444 21.590 5.211 1.00 0.00 O ATOM 322 CB GLU A 18 -12.567 19.396 3.070 1.00 0.00 C ATOM 323 CG GLU A 18 -12.251 18.293 4.065 1.00 0.00 C ATOM 324 CD GLU A 18 -12.701 16.927 3.584 1.00 0.00 C ATOM 325 OE1 GLU A 18 -13.873 16.569 3.828 1.00 0.00 O ATOM 326 OE2 GLU A 18 -11.882 16.216 2.965 1.00 0.00 O ATOM 0 H GLU A 18 -10.151 19.899 3.026 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.454 21.530 2.839 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -13.648 19.473 2.957 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.164 19.121 2.095 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -11.177 18.273 4.251 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.735 18.517 5.016 1.00 0.00 H new ATOM 333 N ARG A 19 -11.461 20.728 5.834 1.00 0.00 N ATOM 334 CA ARG A 19 -11.683 20.961 7.256 1.00 0.00 C ATOM 335 C ARG A 19 -11.789 22.455 7.553 1.00 0.00 C ATOM 336 O ARG A 19 -12.550 22.871 8.426 1.00 0.00 O ATOM 337 CB ARG A 19 -10.549 20.347 8.079 1.00 0.00 C ATOM 338 CG ARG A 19 -10.794 18.897 8.465 1.00 0.00 C ATOM 339 CD ARG A 19 -11.897 18.776 9.504 1.00 0.00 C ATOM 340 NE ARG A 19 -12.134 17.388 9.891 1.00 0.00 N ATOM 341 CZ ARG A 19 -12.948 17.029 10.878 1.00 0.00 C ATOM 342 NH1 ARG A 19 -13.599 17.951 11.573 1.00 0.00 N ATOM 343 NH2 ARG A 19 -13.111 15.745 11.171 1.00 0.00 N ATOM 0 H ARG A 19 -10.565 20.293 5.612 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.623 20.485 7.533 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.622 20.411 7.509 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.408 20.937 8.985 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.064 18.324 7.578 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.874 18.463 8.857 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.630 19.358 10.386 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.818 19.204 9.107 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.648 16.654 9.376 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.476 18.939 11.351 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.223 17.673 12.330 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.611 15.033 10.638 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.736 15.470 11.929 1.00 0.00 H new ATOM 357 N GLN A 20 -11.021 23.254 6.820 1.00 0.00 N ATOM 358 CA GLN A 20 -11.028 24.700 7.005 1.00 0.00 C ATOM 359 C GLN A 20 -12.363 25.298 6.573 1.00 0.00 C ATOM 360 O GLN A 20 -12.767 26.354 7.058 1.00 0.00 O ATOM 361 CB GLN A 20 -9.887 25.343 6.214 1.00 0.00 C ATOM 362 CG GLN A 20 -9.345 26.612 6.850 1.00 0.00 C ATOM 363 CD GLN A 20 -8.046 27.072 6.219 1.00 0.00 C ATOM 364 OE1 GLN A 20 -8.017 28.052 5.473 1.00 0.00 O ATOM 365 NE2 GLN A 20 -6.961 26.367 6.516 1.00 0.00 N ATOM 0 H GLN A 20 -10.386 22.925 6.093 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.885 24.906 8.066 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.076 24.622 6.112 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.238 25.572 5.208 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.088 27.404 6.761 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.187 26.441 7.915 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.030 25.562 7.139 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.058 26.630 6.122 1.00 0.00 H new ATOM 374 N ARG A 21 -13.042 24.616 5.656 1.00 0.00 N ATOM 375 CA ARG A 21 -14.330 25.080 5.157 1.00 0.00 C ATOM 376 C ARG A 21 -15.286 25.375 6.310 1.00 0.00 C ATOM 377 O ARG A 21 -16.151 26.244 6.205 1.00 0.00 O ATOM 378 CB ARG A 21 -14.946 24.036 4.224 1.00 0.00 C ATOM 379 CG ARG A 21 -15.896 24.625 3.193 1.00 0.00 C ATOM 380 CD ARG A 21 -16.943 23.612 2.758 1.00 0.00 C ATOM 381 NE ARG A 21 -17.474 23.910 1.430 1.00 0.00 N ATOM 382 CZ ARG A 21 -18.353 23.139 0.800 1.00 0.00 C ATOM 383 NH1 ARG A 21 -18.799 22.030 1.375 1.00 0.00 N ATOM 384 NH2 ARG A 21 -18.789 23.477 -0.407 1.00 0.00 N ATOM 0 H ARG A 21 -12.721 23.740 5.244 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.164 26.002 4.600 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.146 23.506 3.707 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.483 23.299 4.821 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.389 25.503 3.610 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.330 24.960 2.324 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.504 22.614 2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -17.759 23.601 3.481 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.152 24.757 0.961 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.467 21.768 2.303 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -19.474 21.440 0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -18.449 24.330 -0.852 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -19.464 22.884 -0.890 1.00 0.00 H new ATOM 398 N ALA A 22 -15.122 24.646 7.408 1.00 0.00 N ATOM 399 CA ALA A 22 -15.968 24.830 8.581 1.00 0.00 C ATOM 400 C ALA A 22 -15.762 26.210 9.195 1.00 0.00 C ATOM 401 O ALA A 22 -16.717 26.860 9.618 1.00 0.00 O ATOM 402 CB ALA A 22 -15.688 23.745 9.610 1.00 0.00 C ATOM 0 H ALA A 22 -14.411 23.922 7.510 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.008 24.754 8.264 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.327 23.895 10.480 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -15.894 22.768 9.173 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.643 23.794 9.915 1.00 0.00 H new ATOM 408 N ALA A 23 -14.509 26.651 9.242 1.00 0.00 N ATOM 409 CA ALA A 23 -14.179 27.955 9.803 1.00 0.00 C ATOM 410 C ALA A 23 -14.342 29.058 8.764 1.00 0.00 C ATOM 411 O ALA A 23 -15.043 30.043 8.995 1.00 0.00 O ATOM 412 CB ALA A 23 -12.759 27.949 10.351 1.00 0.00 C ATOM 0 H ALA A 23 -13.706 26.124 8.898 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.872 28.157 10.620 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.525 28.929 10.767 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.674 27.194 11.132 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.060 27.720 9.547 1.00 0.00 H new ATOM 418 N ALA A 24 -13.690 28.887 7.618 1.00 0.00 N ATOM 419 CA ALA A 24 -13.765 29.868 6.543 1.00 0.00 C ATOM 420 C ALA A 24 -15.210 30.111 6.121 1.00 0.00 C ATOM 421 O ALA A 24 -15.616 31.249 5.889 1.00 0.00 O ATOM 422 CB ALA A 24 -12.936 29.410 5.352 1.00 0.00 C ATOM 0 H ALA A 24 -13.104 28.078 7.411 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.359 30.809 6.915 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.001 30.152 4.556 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.896 29.294 5.656 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.317 28.455 4.989 1.00 0.00 H new ATOM 428 N ALA A 25 -15.982 29.033 6.022 1.00 0.00 N ATOM 429 CA ALA A 25 -17.383 29.130 5.629 1.00 0.00 C ATOM 430 C ALA A 25 -18.302 28.682 6.760 1.00 0.00 C ATOM 431 O ALA A 25 -18.081 27.639 7.376 1.00 0.00 O ATOM 432 CB ALA A 25 -17.638 28.303 4.379 1.00 0.00 C ATOM 0 H ALA A 25 -15.661 28.083 6.208 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.603 30.175 5.410 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.688 28.384 4.097 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -17.014 28.672 3.565 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.396 27.259 4.578 1.00 0.00 H new ATOM 438 N ARG A 26 -19.333 29.476 7.028 1.00 0.00 N ATOM 439 CA ARG A 26 -20.285 29.161 8.086 1.00 0.00 C ATOM 440 C ARG A 26 -21.364 28.208 7.581 1.00 0.00 C ATOM 441 O ARG A 26 -22.478 28.627 7.265 1.00 0.00 O ATOM 442 CB ARG A 26 -20.930 30.442 8.619 1.00 0.00 C ATOM 443 CG ARG A 26 -20.001 31.277 9.485 1.00 0.00 C ATOM 444 CD ARG A 26 -20.686 32.543 9.977 1.00 0.00 C ATOM 445 NE ARG A 26 -19.757 33.436 10.665 1.00 0.00 N ATOM 446 CZ ARG A 26 -18.854 34.181 10.037 1.00 0.00 C ATOM 447 NH1 ARG A 26 -18.759 34.141 8.716 1.00 0.00 N ATOM 448 NH2 ARG A 26 -18.043 34.969 10.733 1.00 0.00 N ATOM 449 OXT ARG A 26 -21.135 27.005 7.477 1.00 0.00 O ATOM 0 H ARG A 26 -19.530 30.342 6.527 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.742 28.672 8.895 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -21.268 31.046 7.777 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -21.815 30.179 9.199 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -19.669 30.686 10.339 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -19.111 31.542 8.915 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -21.132 33.066 9.131 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -21.499 32.276 10.652 1.00 0.00 H new ATOM 0 HE ARG A 26 -19.804 33.490 11.682 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -19.380 33.537 8.178 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -18.065 34.714 8.237 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -18.113 35.002 11.750 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -17.350 35.541 10.251 1.00 0.00 H new TER 463 ARG A 26