USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 233 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -15.4! C(o=-15!,f=-17!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.0011) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 133:sc= 1.03 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 8.916 -7.061 5.288 1.00 0.00 N ATOM 2 CA PRO A 1 7.552 -7.605 5.478 1.00 0.00 C ATOM 3 C PRO A 1 6.547 -6.770 4.681 1.00 0.00 C ATOM 4 O PRO A 1 5.544 -7.270 4.217 1.00 0.00 O ATOM 5 CB PRO A 1 7.215 -7.538 6.961 1.00 0.00 C ATOM 6 CG PRO A 1 8.425 -6.944 7.616 1.00 0.00 C ATOM 7 CD PRO A 1 9.309 -6.344 6.510 1.00 0.00 C ATOM 0 H2 PRO A 1 8.938 -6.432 4.486 1.00 0.00 H new ATOM 0 H3 PRO A 1 9.574 -7.815 5.093 1.00 0.00 H new ATOM 0 HA PRO A 1 7.506 -8.636 5.128 1.00 0.00 H new ATOM 0 HB2 PRO A 1 6.332 -6.924 7.136 1.00 0.00 H new ATOM 0 HB3 PRO A 1 6.998 -8.529 7.360 1.00 0.00 H new ATOM 0 HG2 PRO A 1 8.134 -6.175 8.332 1.00 0.00 H new ATOM 0 HG3 PRO A 1 8.972 -7.706 8.171 1.00 0.00 H new ATOM 0 HD2 PRO A 1 9.144 -5.271 6.410 1.00 0.00 H new ATOM 0 HD3 PRO A 1 10.367 -6.485 6.729 1.00 0.00 H new ATOM 17 N PHE A 2 6.811 -5.503 4.515 1.00 0.00 N ATOM 18 CA PHE A 2 5.871 -4.638 3.741 1.00 0.00 C ATOM 19 C PHE A 2 6.663 -3.824 2.706 1.00 0.00 C ATOM 20 O PHE A 2 7.256 -2.811 3.020 1.00 0.00 O ATOM 21 CB PHE A 2 5.138 -3.685 4.684 1.00 0.00 C ATOM 22 CG PHE A 2 6.071 -2.581 5.112 1.00 0.00 C ATOM 23 CD1 PHE A 2 7.025 -2.822 6.104 1.00 0.00 C ATOM 24 CD2 PHE A 2 5.986 -1.320 4.511 1.00 0.00 C ATOM 25 CE1 PHE A 2 7.895 -1.801 6.501 1.00 0.00 C ATOM 26 CE2 PHE A 2 6.857 -0.297 4.906 1.00 0.00 C ATOM 27 CZ PHE A 2 7.811 -0.538 5.902 1.00 0.00 C ATOM 0 H PHE A 2 7.636 -5.028 4.881 1.00 0.00 H new ATOM 0 HA PHE A 2 5.141 -5.269 3.234 1.00 0.00 H new ATOM 0 HB2 PHE A 2 4.265 -3.264 4.186 1.00 0.00 H new ATOM 0 HB3 PHE A 2 4.776 -4.228 5.557 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.091 -3.797 6.564 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.249 -1.136 3.743 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.631 -1.987 7.269 1.00 0.00 H new ATOM 0 HE2 PHE A 2 6.793 0.677 4.443 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.482 0.250 6.208 1.00 0.00 H new ATOM 37 N PRO A 3 6.691 -4.278 1.486 1.00 0.00 N ATOM 38 CA PRO A 3 7.439 -3.593 0.397 1.00 0.00 C ATOM 39 C PRO A 3 6.958 -2.163 0.106 1.00 0.00 C ATOM 40 O PRO A 3 7.758 -1.276 -0.110 1.00 0.00 O ATOM 41 CB PRO A 3 7.250 -4.479 -0.836 1.00 0.00 C ATOM 42 CG PRO A 3 6.419 -5.657 -0.434 1.00 0.00 C ATOM 43 CD PRO A 3 6.011 -5.492 1.027 1.00 0.00 C ATOM 0 HA PRO A 3 8.482 -3.472 0.690 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.760 -3.922 -1.635 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.215 -4.807 -1.222 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.535 -5.730 -1.067 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.983 -6.580 -0.567 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.930 -5.397 1.125 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.310 -6.357 1.619 1.00 0.00 H new ATOM 51 N PRO A 4 5.671 -1.940 0.077 1.00 0.00 N ATOM 52 CA PRO A 4 5.110 -0.595 -0.219 1.00 0.00 C ATOM 53 C PRO A 4 5.511 0.451 0.824 1.00 0.00 C ATOM 54 O PRO A 4 5.617 0.166 2.000 1.00 0.00 O ATOM 55 CB PRO A 4 3.590 -0.779 -0.223 1.00 0.00 C ATOM 56 CG PRO A 4 3.307 -2.220 0.069 1.00 0.00 C ATOM 57 CD PRO A 4 4.632 -2.939 0.330 1.00 0.00 C ATOM 0 HA PRO A 4 5.493 -0.225 -1.170 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.125 -0.138 0.526 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.173 -0.495 -1.189 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.653 -2.308 0.936 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.787 -2.680 -0.771 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.683 -3.309 1.354 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.747 -3.801 -0.327 1.00 0.00 H new ATOM 65 N THR A 5 5.729 1.665 0.398 1.00 0.00 N ATOM 66 CA THR A 5 6.114 2.739 1.357 1.00 0.00 C ATOM 67 C THR A 5 4.880 3.607 1.655 1.00 0.00 C ATOM 68 O THR A 5 4.239 4.100 0.747 1.00 0.00 O ATOM 69 CB THR A 5 7.216 3.598 0.729 1.00 0.00 C ATOM 70 OG1 THR A 5 7.076 4.942 1.165 1.00 0.00 O ATOM 71 CG2 THR A 5 7.100 3.538 -0.793 1.00 0.00 C ATOM 0 H THR A 5 5.657 1.960 -0.576 1.00 0.00 H new ATOM 0 HA THR A 5 6.483 2.302 2.285 1.00 0.00 H new ATOM 0 HB THR A 5 8.192 3.220 1.034 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.782 5.491 0.764 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.883 4.149 -1.242 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.209 2.506 -1.126 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.125 3.917 -1.099 1.00 0.00 H new ATOM 79 N PRO A 6 4.529 3.776 2.909 1.00 0.00 N ATOM 80 CA PRO A 6 3.333 4.578 3.288 1.00 0.00 C ATOM 81 C PRO A 6 3.388 6.013 2.737 1.00 0.00 C ATOM 82 O PRO A 6 4.454 6.572 2.565 1.00 0.00 O ATOM 83 CB PRO A 6 3.342 4.615 4.824 1.00 0.00 C ATOM 84 CG PRO A 6 4.538 3.846 5.291 1.00 0.00 C ATOM 85 CD PRO A 6 5.224 3.222 4.075 1.00 0.00 C ATOM 0 HA PRO A 6 2.429 4.130 2.874 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.385 5.644 5.181 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.427 4.177 5.222 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.229 4.504 5.818 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.237 3.070 5.995 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.286 3.468 4.053 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.150 2.135 4.097 1.00 0.00 H new ATOM 93 N PRO A 7 2.247 6.619 2.479 1.00 0.00 N ATOM 94 CA PRO A 7 2.190 8.017 1.965 1.00 0.00 C ATOM 95 C PRO A 7 2.637 9.033 3.023 1.00 0.00 C ATOM 96 O PRO A 7 2.882 8.688 4.163 1.00 0.00 O ATOM 97 CB PRO A 7 0.720 8.263 1.615 1.00 0.00 C ATOM 98 CG PRO A 7 -0.039 7.018 1.948 1.00 0.00 C ATOM 99 CD PRO A 7 0.908 6.037 2.640 1.00 0.00 C ATOM 0 HA PRO A 7 2.857 8.138 1.112 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.329 9.111 2.177 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.614 8.505 0.558 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.882 7.252 2.598 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.449 6.572 1.042 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.653 5.920 3.693 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.851 5.048 2.186 1.00 0.00 H new ATOM 107 N GLY A 8 2.734 10.284 2.660 1.00 0.00 N ATOM 108 CA GLY A 8 3.151 11.314 3.654 1.00 0.00 C ATOM 109 C GLY A 8 1.946 11.695 4.516 1.00 0.00 C ATOM 110 O GLY A 8 0.836 11.272 4.263 1.00 0.00 O ATOM 0 H GLY A 8 2.543 10.636 1.722 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.955 10.928 4.281 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.541 12.194 3.142 1.00 0.00 H new ATOM 114 N GLU A 9 2.149 12.483 5.539 1.00 0.00 N ATOM 115 CA GLU A 9 1.003 12.867 6.412 1.00 0.00 C ATOM 116 C GLU A 9 0.025 13.751 5.634 1.00 0.00 C ATOM 117 O GLU A 9 -1.174 13.565 5.690 1.00 0.00 O ATOM 118 CB GLU A 9 1.522 13.636 7.628 1.00 0.00 C ATOM 119 CG GLU A 9 2.401 12.717 8.479 1.00 0.00 C ATOM 120 CD GLU A 9 3.816 12.683 7.898 1.00 0.00 C ATOM 121 OE1 GLU A 9 4.113 13.524 7.064 1.00 0.00 O ATOM 122 OE2 GLU A 9 4.579 11.819 8.296 1.00 0.00 O ATOM 0 H GLU A 9 3.052 12.874 5.806 1.00 0.00 H new ATOM 0 HA GLU A 9 0.488 11.964 6.740 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.094 14.506 7.304 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.686 14.007 8.220 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.428 13.073 9.509 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.981 11.711 8.500 1.00 0.00 H new ATOM 129 N GLU A 10 0.526 14.711 4.910 1.00 0.00 N ATOM 130 CA GLU A 10 -0.376 15.605 4.131 1.00 0.00 C ATOM 131 C GLU A 10 -0.726 14.942 2.795 1.00 0.00 C ATOM 132 O GLU A 10 -1.489 15.471 2.011 1.00 0.00 O ATOM 133 CB GLU A 10 0.327 16.940 3.881 1.00 0.00 C ATOM 134 CG GLU A 10 1.371 16.770 2.779 1.00 0.00 C ATOM 135 CD GLU A 10 2.170 18.067 2.628 1.00 0.00 C ATOM 136 OE1 GLU A 10 1.767 19.058 3.214 1.00 0.00 O ATOM 137 OE2 GLU A 10 3.171 18.044 1.931 1.00 0.00 O ATOM 0 H GLU A 10 1.521 14.916 4.823 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.293 15.780 4.693 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.401 17.698 3.592 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.804 17.289 4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.040 15.944 3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.883 16.519 1.837 1.00 0.00 H new ATOM 144 N ALA A 11 -0.167 13.793 2.527 1.00 0.00 N ATOM 145 CA ALA A 11 -0.460 13.102 1.239 1.00 0.00 C ATOM 146 C ALA A 11 -1.958 12.779 1.152 1.00 0.00 C ATOM 147 O ALA A 11 -2.584 12.445 2.138 1.00 0.00 O ATOM 148 CB ALA A 11 0.352 11.806 1.166 1.00 0.00 C ATOM 0 H ALA A 11 0.480 13.303 3.145 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.187 13.752 0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.141 11.297 0.226 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.415 12.039 1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.079 11.158 1.999 1.00 0.00 H new ATOM 154 N PRO A 12 -2.529 12.881 -0.024 1.00 0.00 N ATOM 155 CA PRO A 12 -3.974 12.599 -0.240 1.00 0.00 C ATOM 156 C PRO A 12 -4.386 11.229 0.306 1.00 0.00 C ATOM 157 O PRO A 12 -3.606 10.299 0.329 1.00 0.00 O ATOM 158 CB PRO A 12 -4.168 12.627 -1.769 1.00 0.00 C ATOM 159 CG PRO A 12 -2.827 12.923 -2.382 1.00 0.00 C ATOM 160 CD PRO A 12 -1.852 13.283 -1.261 1.00 0.00 C ATOM 0 HA PRO A 12 -4.589 13.332 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.552 11.671 -2.126 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.896 13.388 -2.051 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.464 12.057 -2.936 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.908 13.746 -3.093 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.904 12.759 -1.380 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.629 14.350 -1.260 1.00 0.00 H new ATOM 168 N VAL A 13 -5.609 11.102 0.741 1.00 0.00 N ATOM 169 CA VAL A 13 -6.078 9.800 1.279 1.00 0.00 C ATOM 170 C VAL A 13 -6.090 8.764 0.154 1.00 0.00 C ATOM 171 O VAL A 13 -6.015 7.573 0.390 1.00 0.00 O ATOM 172 CB VAL A 13 -7.494 9.971 1.827 1.00 0.00 C ATOM 173 CG1 VAL A 13 -7.569 11.259 2.648 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.484 10.048 0.662 1.00 0.00 C ATOM 0 H VAL A 13 -6.304 11.848 0.746 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.412 9.465 2.074 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.745 9.121 2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.579 11.383 3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.863 11.204 3.476 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.319 12.110 2.014 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -9.495 10.170 1.051 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.234 10.899 0.028 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.429 9.130 0.076 1.00 0.00 H new ATOM 184 N GLU A 14 -6.178 9.209 -1.071 1.00 0.00 N ATOM 185 CA GLU A 14 -6.190 8.262 -2.210 1.00 0.00 C ATOM 186 C GLU A 14 -4.877 7.493 -2.214 1.00 0.00 C ATOM 187 O GLU A 14 -4.828 6.320 -2.530 1.00 0.00 O ATOM 188 CB GLU A 14 -6.329 9.046 -3.515 1.00 0.00 C ATOM 189 CG GLU A 14 -6.468 8.072 -4.684 1.00 0.00 C ATOM 190 CD GLU A 14 -7.837 7.392 -4.624 1.00 0.00 C ATOM 191 OE1 GLU A 14 -8.741 7.975 -4.049 1.00 0.00 O ATOM 192 OE2 GLU A 14 -7.958 6.301 -5.155 1.00 0.00 O ATOM 0 H GLU A 14 -6.242 10.194 -1.327 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.026 7.569 -2.116 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.200 9.700 -3.467 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.458 9.685 -3.662 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.356 8.604 -5.629 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.677 7.324 -4.643 1.00 0.00 H new ATOM 199 N ASP A 15 -3.807 8.149 -1.860 1.00 0.00 N ATOM 200 CA ASP A 15 -2.497 7.459 -1.838 1.00 0.00 C ATOM 201 C ASP A 15 -2.559 6.304 -0.839 1.00 0.00 C ATOM 202 O ASP A 15 -2.045 5.231 -1.082 1.00 0.00 O ATOM 203 CB ASP A 15 -1.403 8.444 -1.425 1.00 0.00 C ATOM 204 CG ASP A 15 -1.255 9.524 -2.499 1.00 0.00 C ATOM 205 OD1 ASP A 15 -1.866 9.381 -3.545 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.531 10.477 -2.258 1.00 0.00 O ATOM 0 H ASP A 15 -3.788 9.131 -1.586 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.268 7.072 -2.831 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.653 8.901 -0.467 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.458 7.918 -1.290 1.00 0.00 H new ATOM 211 N LEU A 16 -3.199 6.514 0.280 1.00 0.00 N ATOM 212 CA LEU A 16 -3.306 5.424 1.287 1.00 0.00 C ATOM 213 C LEU A 16 -4.051 4.250 0.658 1.00 0.00 C ATOM 214 O LEU A 16 -3.700 3.103 0.852 1.00 0.00 O ATOM 215 CB LEU A 16 -4.072 5.928 2.513 1.00 0.00 C ATOM 216 CG LEU A 16 -4.030 4.865 3.614 1.00 0.00 C ATOM 217 CD1 LEU A 16 -3.890 5.547 4.977 1.00 0.00 C ATOM 218 CD2 LEU A 16 -5.327 4.052 3.586 1.00 0.00 C ATOM 0 H LEU A 16 -3.651 7.391 0.538 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.311 5.107 1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.632 6.858 2.873 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.105 6.148 2.244 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.180 4.204 3.448 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.860 4.790 5.761 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.969 6.129 4.999 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.741 6.208 5.142 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.299 3.295 4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.176 4.715 3.753 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.431 3.567 2.616 1.00 0.00 H new ATOM 230 N ILE A 17 -5.068 4.528 -0.112 1.00 0.00 N ATOM 231 CA ILE A 17 -5.816 3.422 -0.766 1.00 0.00 C ATOM 232 C ILE A 17 -4.873 2.696 -1.719 1.00 0.00 C ATOM 233 O ILE A 17 -4.846 1.482 -1.781 1.00 0.00 O ATOM 234 CB ILE A 17 -7.001 3.990 -1.550 1.00 0.00 C ATOM 235 CG1 ILE A 17 -7.954 4.697 -0.582 1.00 0.00 C ATOM 236 CG2 ILE A 17 -7.738 2.851 -2.258 1.00 0.00 C ATOM 237 CD1 ILE A 17 -9.090 5.358 -1.366 1.00 0.00 C ATOM 0 H ILE A 17 -5.410 5.467 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.192 2.731 -0.011 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.642 4.702 -2.293 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.361 3.980 0.131 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.412 5.447 -0.006 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.582 3.256 -2.816 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.057 2.348 -2.944 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.101 2.137 -1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.766 5.860 -0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.676 6.088 -2.062 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.639 4.598 -1.922 1.00 0.00 H new ATOM 249 N ARG A 18 -4.088 3.432 -2.458 1.00 0.00 N ATOM 250 CA ARG A 18 -3.138 2.784 -3.395 1.00 0.00 C ATOM 251 C ARG A 18 -2.231 1.849 -2.597 1.00 0.00 C ATOM 252 O ARG A 18 -1.909 0.760 -3.027 1.00 0.00 O ATOM 253 CB ARG A 18 -2.309 3.859 -4.108 1.00 0.00 C ATOM 254 CG ARG A 18 -1.336 3.201 -5.088 1.00 0.00 C ATOM 255 CD ARG A 18 -1.317 3.993 -6.398 1.00 0.00 C ATOM 256 NE ARG A 18 -2.426 3.522 -7.277 1.00 0.00 N ATOM 257 CZ ARG A 18 -2.778 4.224 -8.320 1.00 0.00 C ATOM 258 NH1 ARG A 18 -1.877 4.880 -9.000 1.00 0.00 N ATOM 259 NH2 ARG A 18 -4.032 4.270 -8.681 1.00 0.00 N ATOM 0 H ARG A 18 -4.066 4.452 -2.451 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.678 2.209 -4.148 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.968 4.545 -4.641 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.758 4.450 -3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.336 3.167 -4.656 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.636 2.170 -5.278 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.427 5.058 -6.194 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.359 3.862 -6.901 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.910 2.650 -7.063 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.898 4.844 -8.716 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.152 5.428 -9.815 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.735 3.758 -8.148 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.308 4.818 -9.496 1.00 0.00 H new ATOM 273 N PHE A 19 -1.841 2.257 -1.422 1.00 0.00 N ATOM 274 CA PHE A 19 -0.984 1.383 -0.575 1.00 0.00 C ATOM 275 C PHE A 19 -1.721 0.069 -0.320 1.00 0.00 C ATOM 276 O PHE A 19 -1.144 -0.998 -0.357 1.00 0.00 O ATOM 277 CB PHE A 19 -0.706 2.081 0.759 1.00 0.00 C ATOM 278 CG PHE A 19 -0.032 1.115 1.703 1.00 0.00 C ATOM 279 CD1 PHE A 19 -0.811 0.278 2.511 1.00 0.00 C ATOM 280 CD2 PHE A 19 1.365 1.057 1.776 1.00 0.00 C ATOM 281 CE1 PHE A 19 -0.194 -0.618 3.391 1.00 0.00 C ATOM 282 CE2 PHE A 19 1.982 0.160 2.658 1.00 0.00 C ATOM 283 CZ PHE A 19 1.202 -0.677 3.465 1.00 0.00 C ATOM 0 H PHE A 19 -2.079 3.160 -1.011 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.039 1.186 -1.081 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.071 2.953 0.600 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.638 2.441 1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.889 0.324 2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.966 1.703 1.153 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.795 -1.264 4.013 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.060 0.114 2.715 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.678 -1.368 4.145 1.00 0.00 H new ATOM 293 N TYR A 20 -2.998 0.144 -0.060 1.00 0.00 N ATOM 294 CA TYR A 20 -3.778 -1.096 0.198 1.00 0.00 C ATOM 295 C TYR A 20 -3.682 -2.029 -1.012 1.00 0.00 C ATOM 296 O TYR A 20 -3.482 -3.219 -0.871 1.00 0.00 O ATOM 297 CB TYR A 20 -5.241 -0.731 0.450 1.00 0.00 C ATOM 298 CG TYR A 20 -6.031 -1.984 0.736 1.00 0.00 C ATOM 299 CD1 TYR A 20 -5.984 -2.571 2.006 1.00 0.00 C ATOM 300 CD2 TYR A 20 -6.814 -2.556 -0.272 1.00 0.00 C ATOM 301 CE1 TYR A 20 -6.722 -3.733 2.266 1.00 0.00 C ATOM 302 CE2 TYR A 20 -7.552 -3.716 -0.011 1.00 0.00 C ATOM 303 CZ TYR A 20 -7.506 -4.305 1.257 1.00 0.00 C ATOM 304 OH TYR A 20 -8.235 -5.447 1.513 1.00 0.00 O ATOM 0 H TYR A 20 -3.533 1.011 -0.015 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.373 -1.603 1.073 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.315 -0.042 1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.654 -0.219 -0.419 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.380 -2.129 2.784 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.849 -2.103 -1.252 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.686 -4.188 3.245 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.158 -4.157 -0.789 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.724 -5.711 0.706 1.00 0.00 H new ATOM 314 N ASN A 21 -3.822 -1.505 -2.202 1.00 0.00 N ATOM 315 CA ASN A 21 -3.736 -2.377 -3.402 1.00 0.00 C ATOM 316 C ASN A 21 -2.328 -2.961 -3.505 1.00 0.00 C ATOM 317 O ASN A 21 -2.146 -4.108 -3.863 1.00 0.00 O ATOM 318 CB ASN A 21 -4.063 -1.560 -4.657 1.00 0.00 C ATOM 319 CG ASN A 21 -2.860 -0.715 -5.073 1.00 0.00 C ATOM 320 OD1 ASN A 21 -2.979 0.479 -5.242 1.00 0.00 O ATOM 321 ND2 ASN A 21 -1.704 -1.286 -5.267 1.00 0.00 N ATOM 0 H ASN A 21 -3.991 -0.517 -2.390 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.455 -3.192 -3.315 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.344 -2.229 -5.471 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.920 -0.914 -4.465 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.902 -0.728 -5.560 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.601 -2.291 -5.125 1.00 0.00 H new ATOM 328 N ASP A 22 -1.326 -2.185 -3.189 1.00 0.00 N ATOM 329 CA ASP A 22 0.065 -2.708 -3.268 1.00 0.00 C ATOM 330 C ASP A 22 0.234 -3.839 -2.250 1.00 0.00 C ATOM 331 O ASP A 22 1.004 -4.757 -2.455 1.00 0.00 O ATOM 332 CB ASP A 22 1.073 -1.583 -2.993 1.00 0.00 C ATOM 333 CG ASP A 22 2.473 -2.050 -3.392 1.00 0.00 C ATOM 334 OD1 ASP A 22 2.600 -3.191 -3.806 1.00 0.00 O ATOM 335 OD2 ASP A 22 3.395 -1.259 -3.276 1.00 0.00 O ATOM 0 H ASP A 22 -1.411 -1.216 -2.881 1.00 0.00 H new ATOM 0 HA ASP A 22 0.252 -3.094 -4.270 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.801 -0.690 -3.556 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.054 -1.313 -1.937 1.00 0.00 H new ATOM 340 N LEU A 23 -0.488 -3.793 -1.158 1.00 0.00 N ATOM 341 CA LEU A 23 -0.369 -4.878 -0.148 1.00 0.00 C ATOM 342 C LEU A 23 -0.957 -6.158 -0.737 1.00 0.00 C ATOM 343 O LEU A 23 -0.438 -7.240 -0.542 1.00 0.00 O ATOM 344 CB LEU A 23 -1.137 -4.484 1.117 1.00 0.00 C ATOM 345 CG LEU A 23 -0.918 -5.540 2.203 1.00 0.00 C ATOM 346 CD1 LEU A 23 -0.466 -4.860 3.497 1.00 0.00 C ATOM 347 CD2 LEU A 23 -2.229 -6.289 2.456 1.00 0.00 C ATOM 0 H LEU A 23 -1.151 -3.053 -0.927 1.00 0.00 H new ATOM 0 HA LEU A 23 0.678 -5.039 0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.800 -3.510 1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.200 -4.392 0.895 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.152 -6.242 1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.311 -5.614 4.269 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.467 -4.324 3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.232 -4.157 3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.075 -7.042 3.229 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.993 -5.584 2.783 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.554 -6.775 1.536 1.00 0.00 H new ATOM 359 N GLN A 24 -2.033 -6.042 -1.468 1.00 0.00 N ATOM 360 CA GLN A 24 -2.643 -7.253 -2.080 1.00 0.00 C ATOM 361 C GLN A 24 -1.608 -7.917 -2.990 1.00 0.00 C ATOM 362 O GLN A 24 -1.404 -9.113 -2.946 1.00 0.00 O ATOM 363 CB GLN A 24 -3.867 -6.843 -2.904 1.00 0.00 C ATOM 364 CG GLN A 24 -4.620 -8.092 -3.367 1.00 0.00 C ATOM 365 CD GLN A 24 -5.741 -7.684 -4.325 1.00 0.00 C ATOM 366 OE1 GLN A 24 -5.483 -7.173 -5.398 1.00 0.00 O ATOM 367 NE2 GLN A 24 -6.983 -7.883 -3.979 1.00 0.00 N ATOM 0 H GLN A 24 -2.513 -5.164 -1.666 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.953 -7.951 -1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.524 -6.211 -2.307 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.556 -6.254 -3.767 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.935 -8.780 -3.863 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.035 -8.619 -2.508 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.199 -8.312 -3.079 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.738 -7.610 -4.608 1.00 0.00 H new ATOM 376 N GLN A 25 -0.935 -7.145 -3.802 1.00 0.00 N ATOM 377 CA GLN A 25 0.103 -7.728 -4.698 1.00 0.00 C ATOM 378 C GLN A 25 1.218 -8.322 -3.837 1.00 0.00 C ATOM 379 O GLN A 25 1.827 -9.315 -4.178 1.00 0.00 O ATOM 380 CB GLN A 25 0.681 -6.632 -5.603 1.00 0.00 C ATOM 381 CG GLN A 25 1.572 -7.266 -6.674 1.00 0.00 C ATOM 382 CD GLN A 25 2.240 -6.166 -7.503 1.00 0.00 C ATOM 383 OE1 GLN A 25 3.119 -5.479 -7.023 1.00 0.00 O ATOM 384 NE2 GLN A 25 1.857 -5.965 -8.735 1.00 0.00 N ATOM 0 H GLN A 25 -1.060 -6.136 -3.883 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.341 -8.505 -5.321 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.127 -6.071 -6.073 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.258 -5.923 -5.009 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.330 -7.894 -6.206 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.978 -7.912 -7.320 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.119 -6.541 -9.140 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.296 -5.232 -9.292 1.00 0.00 H new ATOM 393 N TYR A 26 1.489 -7.704 -2.720 1.00 0.00 N ATOM 394 CA TYR A 26 2.564 -8.197 -1.815 1.00 0.00 C ATOM 395 C TYR A 26 2.207 -9.583 -1.262 1.00 0.00 C ATOM 396 O TYR A 26 2.972 -10.520 -1.367 1.00 0.00 O ATOM 397 CB TYR A 26 2.705 -7.206 -0.656 1.00 0.00 C ATOM 398 CG TYR A 26 3.378 -7.872 0.519 1.00 0.00 C ATOM 399 CD1 TYR A 26 4.320 -8.875 0.303 1.00 0.00 C ATOM 400 CD2 TYR A 26 3.054 -7.486 1.825 1.00 0.00 C ATOM 401 CE1 TYR A 26 4.945 -9.499 1.387 1.00 0.00 C ATOM 402 CE2 TYR A 26 3.676 -8.108 2.912 1.00 0.00 C ATOM 403 CZ TYR A 26 4.623 -9.116 2.694 1.00 0.00 C ATOM 404 OH TYR A 26 5.239 -9.729 3.764 1.00 0.00 O ATOM 0 H TYR A 26 1.005 -6.868 -2.393 1.00 0.00 H new ATOM 0 HA TYR A 26 3.500 -8.278 -2.368 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.287 -6.341 -0.976 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.722 -6.838 -0.361 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.569 -9.172 -0.705 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.324 -6.708 1.993 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.676 -10.276 1.216 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.426 -7.811 3.920 1.00 0.00 H new ATOM 0 HH TYR A 26 5.548 -9.048 4.398 1.00 0.00 H new ATOM 414 N LEU A 27 1.059 -9.716 -0.664 1.00 0.00 N ATOM 415 CA LEU A 27 0.660 -11.036 -0.095 1.00 0.00 C ATOM 416 C LEU A 27 0.170 -11.976 -1.205 1.00 0.00 C ATOM 417 O LEU A 27 0.398 -13.167 -1.165 1.00 0.00 O ATOM 418 CB LEU A 27 -0.448 -10.819 0.934 1.00 0.00 C ATOM 419 CG LEU A 27 0.097 -9.971 2.085 1.00 0.00 C ATOM 420 CD1 LEU A 27 -1.012 -9.721 3.110 1.00 0.00 C ATOM 421 CD2 LEU A 27 1.250 -10.716 2.761 1.00 0.00 C ATOM 0 H LEU A 27 0.376 -8.968 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 27 1.524 -11.497 0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.299 -10.321 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.805 -11.778 1.310 1.00 0.00 H new ATOM 0 HG LEU A 27 0.452 -9.017 1.695 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.621 -9.117 3.929 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.837 -9.194 2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.368 -10.674 3.500 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.641 -10.114 3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.890 -11.669 3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.042 -10.896 2.034 1.00 0.00 H new ATOM 433 N ASN A 28 -0.521 -11.452 -2.184 1.00 0.00 N ATOM 434 CA ASN A 28 -1.046 -12.320 -3.283 1.00 0.00 C ATOM 435 C ASN A 28 0.098 -13.023 -4.023 1.00 0.00 C ATOM 436 O ASN A 28 0.014 -14.193 -4.340 1.00 0.00 O ATOM 437 CB ASN A 28 -1.831 -11.461 -4.272 1.00 0.00 C ATOM 438 CG ASN A 28 -2.603 -12.369 -5.230 1.00 0.00 C ATOM 439 OD1 ASN A 28 -3.455 -13.130 -4.814 1.00 0.00 O ATOM 440 ND2 ASN A 28 -2.338 -12.323 -6.506 1.00 0.00 N ATOM 0 H ASN A 28 -0.745 -10.461 -2.271 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.693 -13.079 -2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.521 -10.808 -3.737 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.152 -10.817 -4.831 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.845 -12.925 -7.154 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.623 -11.685 -6.856 1.00 0.00 H new ATOM 447 N VAL A 29 1.165 -12.326 -4.298 1.00 0.00 N ATOM 448 CA VAL A 29 2.306 -12.955 -5.010 1.00 0.00 C ATOM 449 C VAL A 29 2.985 -13.927 -4.056 1.00 0.00 C ATOM 450 O VAL A 29 3.542 -14.929 -4.459 1.00 0.00 O ATOM 451 CB VAL A 29 3.286 -11.868 -5.443 1.00 0.00 C ATOM 452 CG1 VAL A 29 2.591 -10.909 -6.413 1.00 0.00 C ATOM 453 CG2 VAL A 29 3.754 -11.095 -4.210 1.00 0.00 C ATOM 0 H VAL A 29 1.294 -11.343 -4.058 1.00 0.00 H new ATOM 0 HA VAL A 29 1.962 -13.490 -5.895 1.00 0.00 H new ATOM 0 HB VAL A 29 4.143 -12.324 -5.939 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.291 -10.133 -6.722 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.251 -11.461 -7.289 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.735 -10.449 -5.919 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.455 -10.317 -4.513 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.895 -10.639 -3.719 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.247 -11.778 -3.518 1.00 0.00 H new ATOM 463 N VAL A 30 2.925 -13.633 -2.788 1.00 0.00 N ATOM 464 CA VAL A 30 3.540 -14.530 -1.779 1.00 0.00 C ATOM 465 C VAL A 30 5.038 -14.672 -2.055 1.00 0.00 C ATOM 466 O VAL A 30 5.731 -15.194 -1.198 1.00 0.00 O ATOM 467 CB VAL A 30 2.863 -15.895 -1.869 1.00 0.00 C ATOM 468 CG1 VAL A 30 3.468 -16.840 -0.830 1.00 0.00 C ATOM 469 CG2 VAL A 30 1.363 -15.737 -1.612 1.00 0.00 C ATOM 470 OXT VAL A 30 5.466 -14.251 -3.116 1.00 0.00 O ATOM 0 H VAL A 30 2.472 -12.802 -2.407 1.00 0.00 H new ATOM 0 HA VAL A 30 3.408 -14.114 -0.780 1.00 0.00 H new ATOM 0 HB VAL A 30 3.018 -16.312 -2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.982 -17.813 -0.897 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.535 -16.953 -1.019 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.318 -16.428 0.168 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.878 -16.711 -1.676 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.206 -15.318 -0.618 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.934 -15.069 -2.359 1.00 0.00 H new TER 480 VAL A 30