USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 238 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 14 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 19 HIS : no HD1:sc= -0.182 X(o=-0.18,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -0.205 K(o=-0.2,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= 0.926 (180deg=0.792) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -151:sc= 0.123 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 -5.434 -6.829 1.091 1.00 0.00 N ATOM 67 CA LEU A 8 -3.976 -6.806 1.055 1.00 0.00 C ATOM 68 C LEU A 8 -3.399 -8.111 1.595 1.00 0.00 C ATOM 69 O LEU A 8 -4.045 -8.841 2.344 1.00 0.00 O ATOM 70 CB LEU A 8 -3.446 -5.625 1.869 1.00 0.00 C ATOM 71 CG LEU A 8 -3.526 -4.255 1.195 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.159 -3.154 2.179 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.619 -4.206 -0.025 1.00 0.00 C ATOM 0 HA LEU A 8 -3.663 -6.693 0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.999 -5.579 2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.404 -5.823 2.122 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.552 -4.093 0.866 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.221 -2.186 1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.850 -3.174 3.022 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.142 -3.312 2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.689 -3.223 -0.491 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.589 -4.390 0.280 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.928 -4.969 -0.739 1.00 0.00 H new ATOM 85 N PRO A 9 -2.150 -8.410 1.205 1.00 0.00 N ATOM 86 CA PRO A 9 -1.456 -9.625 1.638 1.00 0.00 C ATOM 87 C PRO A 9 -1.090 -9.588 3.119 1.00 0.00 C ATOM 88 O PRO A 9 -1.168 -8.549 3.775 1.00 0.00 O ATOM 89 CB PRO A 9 -0.192 -9.640 0.775 1.00 0.00 C ATOM 90 CG PRO A 9 0.041 -8.213 0.422 1.00 0.00 C ATOM 91 CD PRO A 9 -1.321 -7.585 0.311 1.00 0.00 C ATOM 0 HA PRO A 9 -2.078 -10.512 1.521 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.655 -10.056 1.320 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.329 -10.251 -0.117 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.639 -7.715 1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.588 -8.128 -0.517 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.309 -6.541 0.624 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.691 -7.606 -0.714 1.00 0.00 H new ATOM 99 N PRO A 10 -0.680 -10.745 3.658 1.00 0.00 N ATOM 100 CA PRO A 10 -0.294 -10.870 5.066 1.00 0.00 C ATOM 101 C PRO A 10 1.016 -10.151 5.373 1.00 0.00 C ATOM 102 O PRO A 10 2.089 -10.592 4.963 1.00 0.00 O ATOM 103 CB PRO A 10 -0.132 -12.380 5.258 1.00 0.00 C ATOM 104 CG PRO A 10 0.181 -12.903 3.900 1.00 0.00 C ATOM 105 CD PRO A 10 -0.564 -12.022 2.934 1.00 0.00 C ATOM 0 HA PRO A 10 -1.030 -10.419 5.732 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.668 -12.606 5.963 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.043 -12.829 5.655 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.254 -12.873 3.708 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.132 -13.943 3.801 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.021 -11.905 1.996 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.542 -12.434 2.686 1.00 0.00 H new ATOM 113 N GLY A 11 0.920 -9.040 6.097 1.00 0.00 N ATOM 114 CA GLY A 11 2.105 -8.279 6.446 1.00 0.00 C ATOM 115 C GLY A 11 2.026 -6.837 5.981 1.00 0.00 C ATOM 116 O GLY A 11 2.805 -5.992 6.423 1.00 0.00 O ATOM 0 H GLY A 11 0.043 -8.654 6.448 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.243 -8.302 7.527 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.981 -8.753 6.003 1.00 0.00 H new ATOM 120 N TRP A 12 1.084 -6.557 5.088 1.00 0.00 N ATOM 121 CA TRP A 12 0.907 -5.208 4.562 1.00 0.00 C ATOM 122 C TRP A 12 -0.321 -4.541 5.174 1.00 0.00 C ATOM 123 O TRP A 12 -1.336 -5.193 5.412 1.00 0.00 O ATOM 124 CB TRP A 12 0.778 -5.246 3.039 1.00 0.00 C ATOM 125 CG TRP A 12 2.093 -5.162 2.328 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.826 -6.203 1.833 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.835 -3.973 2.034 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.977 -5.733 1.250 1.00 0.00 N ATOM 129 CE2 TRP A 12 4.006 -4.367 1.358 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.621 -2.613 2.273 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.959 -3.450 0.923 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.568 -1.704 1.841 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.725 -2.125 1.172 1.00 0.00 C ATOM 0 H TRP A 12 0.431 -7.245 4.713 1.00 0.00 H new ATOM 0 HA TRP A 12 1.786 -4.622 4.830 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.274 -6.168 2.747 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.145 -4.420 2.715 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.542 -7.243 1.892 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.694 -6.308 0.808 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.732 -2.278 2.786 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.851 -3.773 0.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.414 -0.651 2.022 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.446 -1.390 0.847 1.00 0.00 H new ATOM 144 N GLU A 13 -0.218 -3.240 5.424 1.00 0.00 N ATOM 145 CA GLU A 13 -1.323 -2.487 6.009 1.00 0.00 C ATOM 146 C GLU A 13 -1.955 -1.560 4.976 1.00 0.00 C ATOM 147 O GLU A 13 -1.405 -1.353 3.894 1.00 0.00 O ATOM 148 CB GLU A 13 -0.834 -1.674 7.209 1.00 0.00 C ATOM 149 CG GLU A 13 -1.891 -1.480 8.283 1.00 0.00 C ATOM 150 CD GLU A 13 -2.506 -2.788 8.740 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.741 -3.725 9.053 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.751 -2.877 8.784 1.00 0.00 O ATOM 0 H GLU A 13 0.616 -2.686 5.232 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.078 -3.198 6.344 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.030 -2.173 7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.496 -0.697 6.862 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.445 -0.974 9.139 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.676 -0.828 7.901 1.00 0.00 H new ATOM 159 N GLN A 14 -3.114 -1.006 5.317 1.00 0.00 N ATOM 160 CA GLN A 14 -3.823 -0.102 4.419 1.00 0.00 C ATOM 161 C GLN A 14 -4.182 1.199 5.128 1.00 0.00 C ATOM 162 O GLN A 14 -4.888 1.193 6.137 1.00 0.00 O ATOM 163 CB GLN A 14 -5.090 -0.771 3.884 1.00 0.00 C ATOM 164 CG GLN A 14 -5.587 -0.175 2.577 1.00 0.00 C ATOM 165 CD GLN A 14 -6.998 -0.611 2.236 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.395 -1.741 2.517 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.764 0.287 1.626 1.00 0.00 N ATOM 0 H GLN A 14 -3.582 -1.167 6.209 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.163 0.131 3.584 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.896 -1.834 3.739 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.878 -0.690 4.633 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.553 0.913 2.642 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.915 -0.468 1.770 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.393 1.213 1.412 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.723 0.051 1.372 1.00 0.00 H new ATOM 176 N ARG A 15 -3.691 2.313 4.594 1.00 0.00 N ATOM 177 CA ARG A 15 -3.958 3.622 5.178 1.00 0.00 C ATOM 178 C ARG A 15 -4.106 4.682 4.090 1.00 0.00 C ATOM 179 O ARG A 15 -3.856 4.418 2.914 1.00 0.00 O ATOM 180 CB ARG A 15 -2.834 4.015 6.139 1.00 0.00 C ATOM 181 CG ARG A 15 -2.520 2.950 7.178 1.00 0.00 C ATOM 182 CD ARG A 15 -1.516 3.453 8.203 1.00 0.00 C ATOM 183 NE ARG A 15 -1.062 2.386 9.091 1.00 0.00 N ATOM 184 CZ ARG A 15 -1.818 1.850 10.043 1.00 0.00 C ATOM 185 NH1 ARG A 15 -3.059 2.278 10.227 1.00 0.00 N ATOM 186 NH2 ARG A 15 -1.333 0.883 10.810 1.00 0.00 N ATOM 0 H ARG A 15 -3.107 2.335 3.758 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.895 3.561 5.732 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.933 4.226 5.563 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.110 4.938 6.649 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.438 2.650 7.683 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.124 2.063 6.684 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.658 3.886 7.688 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.969 4.249 8.794 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.112 2.033 8.974 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.435 3.020 9.637 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.638 1.865 10.958 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.379 0.550 10.669 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.914 0.472 11.541 1.00 0.00 H new ATOM 200 N VAL A 16 -4.514 5.882 4.492 1.00 0.00 N ATOM 201 CA VAL A 16 -4.695 6.981 3.553 1.00 0.00 C ATOM 202 C VAL A 16 -4.049 8.261 4.072 1.00 0.00 C ATOM 203 O VAL A 16 -3.955 8.474 5.281 1.00 0.00 O ATOM 204 CB VAL A 16 -6.188 7.248 3.280 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.353 8.255 2.153 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.909 5.947 2.955 1.00 0.00 C ATOM 0 H VAL A 16 -4.725 6.117 5.462 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.210 6.684 2.623 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.635 7.671 4.180 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.414 8.431 1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.871 9.193 2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.892 7.864 1.246 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.962 6.153 2.765 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.462 5.495 2.070 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.820 5.261 3.797 1.00 0.00 H new ATOM 216 N ASP A 17 -3.607 9.110 3.151 1.00 0.00 N ATOM 217 CA ASP A 17 -2.970 10.370 3.516 1.00 0.00 C ATOM 218 C ASP A 17 -3.991 11.503 3.555 1.00 0.00 C ATOM 219 O ASP A 17 -5.179 11.290 3.313 1.00 0.00 O ATOM 220 CB ASP A 17 -1.853 10.707 2.529 1.00 0.00 C ATOM 221 CG ASP A 17 -0.723 11.484 3.175 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.049 10.921 4.063 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.512 12.655 2.794 1.00 0.00 O ATOM 0 H ASP A 17 -3.678 8.949 2.146 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.541 10.257 4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.458 9.785 2.103 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.265 11.289 1.704 1.00 0.00 H new ATOM 228 N GLN A 18 -3.519 12.708 3.861 1.00 0.00 N ATOM 229 CA GLN A 18 -4.392 13.873 3.933 1.00 0.00 C ATOM 230 C GLN A 18 -4.737 14.383 2.537 1.00 0.00 C ATOM 231 O GLN A 18 -5.518 15.322 2.381 1.00 0.00 O ATOM 232 CB GLN A 18 -3.727 14.986 4.744 1.00 0.00 C ATOM 233 CG GLN A 18 -2.598 15.687 4.004 1.00 0.00 C ATOM 234 CD GLN A 18 -1.696 16.479 4.930 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.161 15.946 5.902 1.00 0.00 O ATOM 236 NE2 GLN A 18 -1.524 17.762 4.633 1.00 0.00 N ATOM 0 H GLN A 18 -2.538 12.902 4.063 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.315 13.573 4.429 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.481 15.723 5.021 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.337 14.565 5.671 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.003 14.946 3.470 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.020 16.356 3.255 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.987 18.163 3.817 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.929 18.346 5.221 1.00 0.00 H new ATOM 245 N HIS A 19 -4.149 13.756 1.523 1.00 0.00 N ATOM 246 CA HIS A 19 -4.394 14.145 0.138 1.00 0.00 C ATOM 247 C HIS A 19 -5.485 13.278 -0.485 1.00 0.00 C ATOM 248 O HIS A 19 -6.148 13.687 -1.437 1.00 0.00 O ATOM 249 CB HIS A 19 -3.108 14.035 -0.681 1.00 0.00 C ATOM 250 CG HIS A 19 -2.002 14.912 -0.180 1.00 0.00 C ATOM 251 ND1 HIS A 19 -0.688 14.764 -0.571 1.00 0.00 N ATOM 252 CD2 HIS A 19 -2.022 15.955 0.682 1.00 0.00 C ATOM 253 CE1 HIS A 19 0.053 15.678 0.032 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.733 16.413 0.796 1.00 0.00 N ATOM 0 H HIS A 19 -3.500 12.977 1.634 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.731 15.182 0.132 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.770 12.999 -0.674 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.324 14.293 -1.718 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -2.890 16.353 1.186 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.120 15.802 -0.081 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.431 17.195 1.377 1.00 0.00 H new ATOM 262 N GLY A 20 -5.661 12.077 0.057 1.00 0.00 N ATOM 263 CA GLY A 20 -6.670 11.171 -0.459 1.00 0.00 C ATOM 264 C GLY A 20 -6.074 10.048 -1.286 1.00 0.00 C ATOM 265 O GLY A 20 -6.791 9.339 -1.992 1.00 0.00 O ATOM 0 H GLY A 20 -5.123 11.715 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.232 10.746 0.373 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.378 11.731 -1.069 1.00 0.00 H new ATOM 269 N ARG A 21 -4.758 9.888 -1.200 1.00 0.00 N ATOM 270 CA ARG A 21 -4.064 8.846 -1.948 1.00 0.00 C ATOM 271 C ARG A 21 -3.799 7.629 -1.067 1.00 0.00 C ATOM 272 O ARG A 21 -2.955 7.671 -0.170 1.00 0.00 O ATOM 273 CB ARG A 21 -2.746 9.383 -2.509 1.00 0.00 C ATOM 274 CG ARG A 21 -2.924 10.358 -3.660 1.00 0.00 C ATOM 275 CD ARG A 21 -1.724 10.343 -4.594 1.00 0.00 C ATOM 276 NE ARG A 21 -1.899 11.252 -5.723 1.00 0.00 N ATOM 277 CZ ARG A 21 -1.170 11.194 -6.833 1.00 0.00 C ATOM 278 NH1 ARG A 21 -0.224 10.274 -6.961 1.00 0.00 N ATOM 279 NH2 ARG A 21 -1.389 12.057 -7.817 1.00 0.00 N ATOM 0 H ARG A 21 -4.150 10.466 -0.620 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.704 8.540 -2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.195 9.877 -1.708 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.136 8.545 -2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.824 10.102 -4.219 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.068 11.364 -3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.829 10.623 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.566 9.330 -4.965 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.620 11.971 -5.656 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.054 9.609 -6.207 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.334 10.232 -7.814 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.117 12.765 -7.722 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.829 12.012 -8.669 1.00 0.00 H new ATOM 293 N VAL A 22 -4.524 6.546 -1.327 1.00 0.00 N ATOM 294 CA VAL A 22 -4.366 5.317 -0.558 1.00 0.00 C ATOM 295 C VAL A 22 -2.947 4.773 -0.678 1.00 0.00 C ATOM 296 O VAL A 22 -2.372 4.745 -1.766 1.00 0.00 O ATOM 297 CB VAL A 22 -5.360 4.235 -1.021 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.082 2.917 -0.314 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.791 4.689 -0.778 1.00 0.00 C ATOM 0 H VAL A 22 -5.227 6.494 -2.064 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.570 5.566 0.484 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.229 4.079 -2.092 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.794 2.165 -0.654 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.069 2.588 -0.544 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.184 3.053 0.763 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.480 3.913 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.938 4.873 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.981 5.606 -1.335 1.00 0.00 H new ATOM 309 N TYR A 23 -2.389 4.341 0.448 1.00 0.00 N ATOM 310 CA TYR A 23 -1.036 3.799 0.470 1.00 0.00 C ATOM 311 C TYR A 23 -0.919 2.669 1.489 1.00 0.00 C ATOM 312 O TYR A 23 -1.524 2.718 2.560 1.00 0.00 O ATOM 313 CB TYR A 23 -0.027 4.901 0.797 1.00 0.00 C ATOM 314 CG TYR A 23 -0.167 5.455 2.197 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.381 4.790 3.287 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.847 6.645 2.430 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.256 5.290 4.567 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.977 7.154 3.708 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.424 6.474 4.773 1.00 0.00 C ATOM 320 OH TYR A 23 -0.550 6.978 6.047 1.00 0.00 O ATOM 0 H TYR A 23 -2.853 4.356 1.356 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.817 3.397 -0.519 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.982 4.508 0.670 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.145 5.714 0.080 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.915 3.864 3.129 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.281 7.180 1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.687 4.759 5.402 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.509 8.080 3.872 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.055 7.817 6.018 1.00 0.00 H new ATOM 330 N TYR A 24 -0.134 1.653 1.149 1.00 0.00 N ATOM 331 CA TYR A 24 0.063 0.510 2.033 1.00 0.00 C ATOM 332 C TYR A 24 1.340 0.667 2.850 1.00 0.00 C ATOM 333 O TYR A 24 2.294 1.315 2.418 1.00 0.00 O ATOM 334 CB TYR A 24 0.122 -0.784 1.220 1.00 0.00 C ATOM 335 CG TYR A 24 -1.009 -0.928 0.227 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.274 -0.425 0.507 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.813 -1.564 -0.993 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.311 -0.554 -0.397 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.844 -1.696 -1.903 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.091 -1.190 -1.601 1.00 0.00 C ATOM 341 OH TYR A 24 -4.120 -1.320 -2.506 1.00 0.00 O ATOM 0 H TYR A 24 0.376 1.597 0.268 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.783 0.464 2.719 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.071 -0.824 0.685 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.105 -1.633 1.903 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.450 0.076 1.448 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.162 -1.962 -1.234 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.288 -0.159 -0.162 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.674 -2.193 -2.847 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.797 -1.791 -3.303 1.00 0.00 H new ATOM 351 N VAL A 25 1.353 0.070 4.038 1.00 0.00 N ATOM 352 CA VAL A 25 2.512 0.142 4.919 1.00 0.00 C ATOM 353 C VAL A 25 2.928 -1.246 5.395 1.00 0.00 C ATOM 354 O VAL A 25 2.157 -1.944 6.055 1.00 0.00 O ATOM 355 CB VAL A 25 2.232 1.030 6.145 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.511 1.275 6.930 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.601 2.346 5.717 1.00 0.00 C ATOM 0 H VAL A 25 0.572 -0.469 4.412 1.00 0.00 H new ATOM 0 HA VAL A 25 3.323 0.583 4.339 1.00 0.00 H new ATOM 0 HB VAL A 25 1.528 0.510 6.795 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.293 1.905 7.793 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.918 0.322 7.269 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.240 1.774 6.291 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.410 2.961 6.596 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.279 2.873 5.046 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.661 2.148 5.202 1.00 0.00 H new ATOM 367 N ASP A 26 4.149 -1.640 5.055 1.00 0.00 N ATOM 368 CA ASP A 26 4.668 -2.944 5.449 1.00 0.00 C ATOM 369 C ASP A 26 5.257 -2.894 6.855 1.00 0.00 C ATOM 370 O ASP A 26 6.126 -2.073 7.147 1.00 0.00 O ATOM 371 CB ASP A 26 5.733 -3.415 4.455 1.00 0.00 C ATOM 372 CG ASP A 26 5.863 -4.926 4.417 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.907 -5.544 5.502 1.00 0.00 O ATOM 374 OD2 ASP A 26 5.921 -5.490 3.305 1.00 0.00 O ATOM 0 H ASP A 26 4.798 -1.075 4.507 1.00 0.00 H new ATOM 0 HA ASP A 26 3.839 -3.652 5.446 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.483 -3.050 3.459 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.695 -2.977 4.723 1.00 0.00 H new ATOM 379 N HIS A 27 4.774 -3.777 7.726 1.00 0.00 N ATOM 380 CA HIS A 27 5.250 -3.831 9.103 1.00 0.00 C ATOM 381 C HIS A 27 6.511 -4.686 9.208 1.00 0.00 C ATOM 382 O HIS A 27 7.213 -4.654 10.218 1.00 0.00 O ATOM 383 CB HIS A 27 4.163 -4.392 10.019 1.00 0.00 C ATOM 384 CG HIS A 27 2.960 -3.508 10.130 1.00 0.00 C ATOM 385 ND1 HIS A 27 2.941 -2.351 10.881 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.729 -3.615 9.578 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.750 -1.787 10.787 1.00 0.00 C ATOM 388 NE2 HIS A 27 0.995 -2.534 10.001 1.00 0.00 N ATOM 0 H HIS A 27 4.054 -4.464 7.501 1.00 0.00 H new ATOM 0 HA HIS A 27 5.492 -2.816 9.418 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.853 -5.368 9.646 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.582 -4.548 11.013 1.00 0.00 H new ATOM 0 HD1 HIS A 27 3.724 -1.988 11.424 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.387 -4.405 8.925 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.445 -0.871 11.271 1.00 0.00 H new ATOM 396 N VAL A 28 6.791 -5.451 8.156 1.00 0.00 N ATOM 397 CA VAL A 28 7.966 -6.313 8.130 1.00 0.00 C ATOM 398 C VAL A 28 9.082 -5.696 7.295 1.00 0.00 C ATOM 399 O VAL A 28 10.258 -5.995 7.498 1.00 0.00 O ATOM 400 CB VAL A 28 7.627 -7.705 7.565 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.862 -8.593 7.557 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.504 -8.347 8.366 1.00 0.00 C ATOM 0 H VAL A 28 6.220 -5.491 7.312 1.00 0.00 H new ATOM 0 HA VAL A 28 8.304 -6.419 9.161 1.00 0.00 H new ATOM 0 HB VAL A 28 7.287 -7.587 6.536 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.603 -9.572 7.155 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.633 -8.138 6.936 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.235 -8.706 8.575 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.278 -9.330 7.952 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.813 -8.453 9.406 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.615 -7.718 8.314 1.00 0.00 H new ATOM 412 N GLU A 29 8.704 -4.833 6.359 1.00 0.00 N ATOM 413 CA GLU A 29 9.675 -4.172 5.492 1.00 0.00 C ATOM 414 C GLU A 29 9.829 -2.702 5.869 1.00 0.00 C ATOM 415 O GLU A 29 10.863 -2.086 5.605 1.00 0.00 O ATOM 416 CB GLU A 29 9.251 -4.294 4.028 1.00 0.00 C ATOM 417 CG GLU A 29 9.489 -5.673 3.437 1.00 0.00 C ATOM 418 CD GLU A 29 10.963 -6.016 3.330 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.799 -5.126 3.592 1.00 0.00 O ATOM 420 OE2 GLU A 29 11.278 -7.174 2.985 1.00 0.00 O ATOM 0 H GLU A 29 7.734 -4.574 6.180 1.00 0.00 H new ATOM 0 HA GLU A 29 10.638 -4.665 5.625 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.192 -4.050 3.944 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.796 -3.557 3.438 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.990 -6.420 4.055 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.035 -5.723 2.447 1.00 0.00 H new ATOM 427 N LYS A 30 8.794 -2.144 6.489 1.00 0.00 N ATOM 428 CA LYS A 30 8.811 -0.746 6.902 1.00 0.00 C ATOM 429 C LYS A 30 8.914 0.178 5.693 1.00 0.00 C ATOM 430 O LYS A 30 9.814 1.016 5.616 1.00 0.00 O ATOM 431 CB LYS A 30 9.981 -0.490 7.855 1.00 0.00 C ATOM 432 CG LYS A 30 10.085 -1.509 8.978 1.00 0.00 C ATOM 433 CD LYS A 30 8.937 -1.371 9.964 1.00 0.00 C ATOM 434 CE LYS A 30 9.226 -2.110 11.261 1.00 0.00 C ATOM 435 NZ LYS A 30 7.975 -2.505 11.964 1.00 0.00 N ATOM 0 H LYS A 30 7.932 -2.640 6.716 1.00 0.00 H new ATOM 0 HA LYS A 30 7.875 -0.534 7.419 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.910 -0.493 7.285 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.876 0.505 8.287 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.087 -2.515 8.559 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.033 -1.380 9.501 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.763 -0.316 10.176 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.023 -1.762 9.517 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.819 -2.999 11.048 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.825 -1.476 11.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.201 -2.804 12.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.323 -1.695 11.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.525 -3.292 11.455 1.00 0.00 H new ATOM 449 N ARG A 31 7.989 0.021 4.753 1.00 0.00 N ATOM 450 CA ARG A 31 7.977 0.843 3.548 1.00 0.00 C ATOM 451 C ARG A 31 6.570 1.356 3.255 1.00 0.00 C ATOM 452 O ARG A 31 5.578 0.705 3.588 1.00 0.00 O ATOM 453 CB ARG A 31 8.499 0.042 2.354 1.00 0.00 C ATOM 454 CG ARG A 31 7.931 -1.365 2.269 1.00 0.00 C ATOM 455 CD ARG A 31 8.229 -2.005 0.922 1.00 0.00 C ATOM 456 NE ARG A 31 7.748 -1.190 -0.190 1.00 0.00 N ATOM 457 CZ ARG A 31 8.147 -1.352 -1.446 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.029 -2.296 -1.749 1.00 0.00 N ATOM 459 NH2 ARG A 31 7.664 -0.571 -2.403 1.00 0.00 N ATOM 0 H ARG A 31 7.238 -0.667 4.802 1.00 0.00 H new ATOM 0 HA ARG A 31 8.630 1.700 3.715 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.259 0.578 1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.586 -0.017 2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.353 -1.978 3.066 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.853 -1.334 2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.304 -2.156 0.822 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.763 -2.990 0.878 1.00 0.00 H new ATOM 0 HE ARG A 31 7.068 -0.456 0.009 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.402 -2.899 -1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.334 -2.418 -2.715 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.985 0.155 -2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.971 -0.697 -3.367 1.00 0.00 H new ATOM 473 N THR A 32 6.490 2.526 2.630 1.00 0.00 N ATOM 474 CA THR A 32 5.206 3.127 2.292 1.00 0.00 C ATOM 475 C THR A 32 5.086 3.359 0.791 1.00 0.00 C ATOM 476 O THR A 32 5.979 3.933 0.165 1.00 0.00 O ATOM 477 CB THR A 32 5.003 4.467 3.025 1.00 0.00 C ATOM 478 OG1 THR A 32 6.257 5.147 3.158 1.00 0.00 O ATOM 479 CG2 THR A 32 4.393 4.243 4.401 1.00 0.00 C ATOM 0 H THR A 32 7.300 3.077 2.347 1.00 0.00 H new ATOM 0 HA THR A 32 4.435 2.426 2.611 1.00 0.00 H new ATOM 0 HB THR A 32 4.319 5.079 2.437 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.120 5.999 3.623 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.259 5.203 4.900 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.426 3.751 4.295 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.057 3.615 4.995 1.00 0.00 H new ATOM 487 N THR A 33 3.974 2.911 0.215 1.00 0.00 N ATOM 488 CA THR A 33 3.737 3.071 -1.215 1.00 0.00 C ATOM 489 C THR A 33 2.260 3.308 -1.504 1.00 0.00 C ATOM 490 O THR A 33 1.389 2.726 -0.855 1.00 0.00 O ATOM 491 CB THR A 33 4.211 1.835 -2.003 1.00 0.00 C ATOM 492 OG1 THR A 33 3.914 1.999 -3.395 1.00 0.00 O ATOM 493 CG2 THR A 33 3.541 0.572 -1.483 1.00 0.00 C ATOM 0 H THR A 33 3.224 2.435 0.716 1.00 0.00 H new ATOM 0 HA THR A 33 4.311 3.940 -1.536 1.00 0.00 H new ATOM 0 HB THR A 33 5.288 1.737 -1.870 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.768 1.121 -3.804 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.891 -0.287 -2.055 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.791 0.434 -0.431 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.460 0.663 -1.590 1.00 0.00 H new ATOM 501 N TRP A 34 1.983 4.165 -2.479 1.00 0.00 N ATOM 502 CA TRP A 34 0.609 4.479 -2.855 1.00 0.00 C ATOM 503 C TRP A 34 -0.005 3.348 -3.674 1.00 0.00 C ATOM 504 O TRP A 34 -1.225 3.204 -3.733 1.00 0.00 O ATOM 505 CB TRP A 34 0.559 5.785 -3.647 1.00 0.00 C ATOM 506 CG TRP A 34 1.373 6.884 -3.032 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.653 7.236 -3.356 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.963 7.771 -1.987 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.063 8.289 -2.575 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.044 8.638 -1.727 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.213 7.922 -1.247 1.00 0.00 C ATOM 512 CZ2 TRP A 34 1.982 9.636 -0.759 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.271 8.913 -0.285 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.819 9.759 -0.049 1.00 0.00 C ATOM 0 H TRP A 34 2.692 4.656 -3.024 1.00 0.00 H new ATOM 0 HA TRP A 34 0.028 4.596 -1.940 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.916 5.601 -4.660 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.477 6.112 -3.729 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.254 6.757 -4.115 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.978 8.738 -2.619 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.061 7.276 -1.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.822 10.290 -0.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.174 9.037 0.295 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.740 10.524 0.709 1.00 0.00 H new ATOM 525 N ASP A 35 0.852 2.552 -4.306 1.00 0.00 N ATOM 526 CA ASP A 35 0.393 1.433 -5.122 1.00 0.00 C ATOM 527 C ASP A 35 0.650 0.105 -4.417 1.00 0.00 C ATOM 528 O ASP A 35 1.111 0.075 -3.276 1.00 0.00 O ATOM 529 CB ASP A 35 1.094 1.446 -6.482 1.00 0.00 C ATOM 530 CG ASP A 35 2.581 1.717 -6.364 1.00 0.00 C ATOM 531 OD1 ASP A 35 3.322 0.794 -5.962 1.00 0.00 O ATOM 532 OD2 ASP A 35 3.005 2.849 -6.675 1.00 0.00 O ATOM 0 H ASP A 35 1.866 2.661 -4.269 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.681 1.542 -5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.941 0.486 -6.976 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.638 2.207 -7.115 1.00 0.00 H new ATOM 537 N ARG A 36 0.348 -0.992 -5.103 1.00 0.00 N ATOM 538 CA ARG A 36 0.543 -2.322 -4.542 1.00 0.00 C ATOM 539 C ARG A 36 2.017 -2.715 -4.573 1.00 0.00 C ATOM 540 O ARG A 36 2.795 -2.238 -5.400 1.00 0.00 O ATOM 541 CB ARG A 36 -0.285 -3.352 -5.314 1.00 0.00 C ATOM 542 CG ARG A 36 -1.691 -2.879 -5.644 1.00 0.00 C ATOM 543 CD ARG A 36 -2.606 -4.044 -5.982 1.00 0.00 C ATOM 544 NE ARG A 36 -2.498 -4.437 -7.383 1.00 0.00 N ATOM 545 CZ ARG A 36 -3.139 -5.477 -7.907 1.00 0.00 C ATOM 546 NH1 ARG A 36 -3.930 -6.223 -7.150 1.00 0.00 N ATOM 547 NH2 ARG A 36 -2.989 -5.772 -9.192 1.00 0.00 N ATOM 0 H ARG A 36 -0.033 -0.985 -6.049 1.00 0.00 H new ATOM 0 HA ARG A 36 0.211 -2.302 -3.504 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.232 -3.601 -6.241 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.347 -4.269 -4.728 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.099 -2.329 -4.796 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.655 -2.187 -6.486 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.359 -4.895 -5.347 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.638 -3.770 -5.761 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.898 -3.883 -7.994 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.049 -6.000 -6.162 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.420 -7.020 -7.555 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.381 -5.200 -9.779 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.481 -6.570 -9.593 1.00 0.00 H new