USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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=-0.00387 X(o=-0.0039,f=-0.44) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.054) 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 HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -108:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 -5.452 -6.976 0.971 1.00 0.00 N ATOM 67 CA LEU A 8 -3.994 -6.966 0.907 1.00 0.00 C ATOM 68 C LEU A 8 -3.414 -8.247 1.496 1.00 0.00 C ATOM 69 O LEU A 8 -4.052 -8.942 2.287 1.00 0.00 O ATOM 70 CB LEU A 8 -3.440 -5.750 1.654 1.00 0.00 C ATOM 71 CG LEU A 8 -3.564 -4.407 0.934 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.420 -3.258 1.920 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.524 -4.296 -0.171 1.00 0.00 C ATOM 0 HA LEU A 8 -3.701 -6.906 -0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.952 -5.674 2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.386 -5.929 1.868 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.554 -4.349 0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.511 -2.310 1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.202 -3.327 2.676 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.444 -3.312 2.402 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.627 -3.334 -0.673 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.526 -4.376 0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.673 -5.099 -0.893 1.00 0.00 H new ATOM 85 N PRO A 9 -2.171 -8.568 1.104 1.00 0.00 N ATOM 86 CA PRO A 9 -1.476 -9.766 1.584 1.00 0.00 C ATOM 87 C PRO A 9 -1.092 -9.663 3.056 1.00 0.00 C ATOM 88 O PRO A 9 -1.178 -8.601 3.673 1.00 0.00 O ATOM 89 CB PRO A 9 -0.223 -9.823 0.707 1.00 0.00 C ATOM 90 CG PRO A 9 0.011 -8.413 0.287 1.00 0.00 C ATOM 91 CD PRO A 9 -1.351 -7.787 0.165 1.00 0.00 C ATOM 0 HA PRO A 9 -2.102 -10.656 1.516 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.629 -10.218 1.260 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.373 -10.473 -0.155 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.620 -7.883 1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.546 -8.372 -0.662 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.333 -6.730 0.431 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.734 -7.853 -0.853 1.00 0.00 H new ATOM 99 N PRO A 10 -0.654 -10.791 3.635 1.00 0.00 N ATOM 100 CA PRO A 10 -0.247 -10.854 5.041 1.00 0.00 C ATOM 101 C PRO A 10 1.054 -10.101 5.302 1.00 0.00 C ATOM 102 O PRO A 10 2.118 -10.495 4.823 1.00 0.00 O ATOM 103 CB PRO A 10 -0.057 -12.351 5.291 1.00 0.00 C ATOM 104 CG PRO A 10 0.248 -12.923 3.949 1.00 0.00 C ATOM 105 CD PRO A 10 -0.525 -12.095 2.959 1.00 0.00 C ATOM 0 HA PRO A 10 -0.982 -10.389 5.698 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.756 -12.535 5.994 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.955 -12.798 5.717 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.317 -12.882 3.741 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.047 -13.971 3.895 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.003 -12.006 2.010 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.499 -12.533 2.741 1.00 0.00 H new ATOM 113 N GLY A 11 0.963 -9.016 6.063 1.00 0.00 N ATOM 114 CA GLY A 11 2.139 -8.225 6.374 1.00 0.00 C ATOM 115 C GLY A 11 2.031 -6.800 5.871 1.00 0.00 C ATOM 116 O GLY A 11 2.852 -5.949 6.214 1.00 0.00 O ATOM 0 H GLY A 11 0.094 -8.670 6.471 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.291 -8.215 7.453 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.017 -8.697 5.933 1.00 0.00 H new ATOM 120 N TRP A 12 1.015 -6.537 5.056 1.00 0.00 N ATOM 121 CA TRP A 12 0.802 -5.205 4.504 1.00 0.00 C ATOM 122 C TRP A 12 -0.438 -4.557 5.108 1.00 0.00 C ATOM 123 O TRP A 12 -1.444 -5.224 5.345 1.00 0.00 O ATOM 124 CB TRP A 12 0.665 -5.277 2.981 1.00 0.00 C ATOM 125 CG TRP A 12 1.974 -5.152 2.261 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.707 -6.163 1.708 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.705 -3.944 2.019 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.849 -5.658 1.137 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.872 -4.299 1.311 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.488 -2.599 2.325 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.815 -3.356 0.912 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.425 -1.665 1.927 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.577 -2.047 1.226 1.00 0.00 C ATOM 0 H TRP A 12 0.326 -7.230 4.763 1.00 0.00 H new ATOM 0 HA TRP A 12 1.668 -4.592 4.755 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.198 -6.224 2.710 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.003 -4.484 2.645 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.429 -7.207 1.718 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.565 -6.206 0.660 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.603 -2.294 2.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.704 -3.648 0.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.267 -0.622 2.160 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.290 -1.293 0.928 1.00 0.00 H new ATOM 144 N GLU A 13 -0.360 -3.253 5.354 1.00 0.00 N ATOM 145 CA GLU A 13 -1.478 -2.515 5.931 1.00 0.00 C ATOM 146 C GLU A 13 -2.124 -1.605 4.891 1.00 0.00 C ATOM 147 O GLU A 13 -1.580 -1.403 3.805 1.00 0.00 O ATOM 148 CB GLU A 13 -1.009 -1.688 7.129 1.00 0.00 C ATOM 149 CG GLU A 13 -2.068 -1.518 8.204 1.00 0.00 C ATOM 150 CD GLU A 13 -2.661 -2.839 8.653 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.922 -3.846 8.668 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.864 -2.866 8.990 1.00 0.00 O ATOM 0 H GLU A 13 0.466 -2.686 5.163 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.222 -3.238 6.268 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.132 -2.164 7.567 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.696 -0.704 6.780 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.630 -1.010 9.063 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.864 -0.876 7.826 1.00 0.00 H new ATOM 159 N GLN A 14 -3.287 -1.059 5.232 1.00 0.00 N ATOM 160 CA GLN A 14 -4.007 -0.170 4.328 1.00 0.00 C ATOM 161 C GLN A 14 -4.384 1.131 5.029 1.00 0.00 C ATOM 162 O GLN A 14 -5.137 1.127 6.002 1.00 0.00 O ATOM 163 CB GLN A 14 -5.265 -0.859 3.798 1.00 0.00 C ATOM 164 CG GLN A 14 -5.886 -0.156 2.601 1.00 0.00 C ATOM 165 CD GLN A 14 -7.388 -0.343 2.529 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.928 -1.326 3.040 1.00 0.00 O ATOM 167 NE2 GLN A 14 -8.073 0.598 1.891 1.00 0.00 N ATOM 0 H GLN A 14 -3.750 -1.217 6.127 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.350 0.067 3.491 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.018 -1.883 3.519 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.003 -0.916 4.598 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.658 0.909 2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.432 -0.536 1.686 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.585 1.395 1.483 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -9.087 0.524 1.809 1.00 0.00 H new ATOM 176 N ARG A 15 -3.854 2.241 4.528 1.00 0.00 N ATOM 177 CA ARG A 15 -4.133 3.551 5.107 1.00 0.00 C ATOM 178 C ARG A 15 -4.210 4.620 4.021 1.00 0.00 C ATOM 179 O ARG A 15 -3.885 4.367 2.861 1.00 0.00 O ATOM 180 CB ARG A 15 -3.054 3.921 6.127 1.00 0.00 C ATOM 181 CG ARG A 15 -2.736 2.806 7.111 1.00 0.00 C ATOM 182 CD ARG A 15 -1.876 3.305 8.260 1.00 0.00 C ATOM 183 NE ARG A 15 -1.392 2.211 9.097 1.00 0.00 N ATOM 184 CZ ARG A 15 -0.415 2.343 9.988 1.00 0.00 C ATOM 185 NH1 ARG A 15 0.178 3.516 10.156 1.00 0.00 N ATOM 186 NH2 ARG A 15 -0.030 1.299 10.711 1.00 0.00 N ATOM 0 H ARG A 15 -3.229 2.261 3.722 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.098 3.500 5.611 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.143 4.196 5.596 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.377 4.802 6.682 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.664 2.390 7.504 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.219 1.998 6.593 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.026 3.860 7.862 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.454 4.000 8.870 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.828 1.295 8.992 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.115 4.320 9.601 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.928 3.615 10.840 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.484 0.395 10.583 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.720 1.401 11.395 1.00 0.00 H new ATOM 200 N VAL A 16 -4.643 5.816 4.406 1.00 0.00 N ATOM 201 CA VAL A 16 -4.763 6.925 3.468 1.00 0.00 C ATOM 202 C VAL A 16 -4.102 8.185 4.016 1.00 0.00 C ATOM 203 O VAL A 16 -4.059 8.397 5.228 1.00 0.00 O ATOM 204 CB VAL A 16 -6.238 7.231 3.146 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.339 8.277 2.046 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.972 5.958 2.751 1.00 0.00 C ATOM 0 H VAL A 16 -4.917 6.042 5.362 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.254 6.621 2.553 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.711 7.634 4.042 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.388 8.480 1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.851 9.196 2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.850 7.906 1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.013 6.193 2.527 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.500 5.524 1.869 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.930 5.244 3.573 1.00 0.00 H new ATOM 216 N ASP A 17 -3.589 9.017 3.117 1.00 0.00 N ATOM 217 CA ASP A 17 -2.931 10.257 3.510 1.00 0.00 C ATOM 218 C ASP A 17 -3.928 11.410 3.557 1.00 0.00 C ATOM 219 O ASP A 17 -5.113 11.230 3.278 1.00 0.00 O ATOM 220 CB ASP A 17 -1.796 10.588 2.540 1.00 0.00 C ATOM 221 CG ASP A 17 -0.661 11.335 3.211 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.742 11.564 4.435 1.00 0.00 O ATOM 223 OD2 ASP A 17 0.309 11.692 2.510 1.00 0.00 O ATOM 0 H ASP A 17 -3.616 8.855 2.110 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.516 10.118 4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.413 9.665 2.105 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.187 11.189 1.719 1.00 0.00 H new ATOM 228 N GLN A 18 -3.440 12.595 3.912 1.00 0.00 N ATOM 229 CA GLN A 18 -4.290 13.775 3.998 1.00 0.00 C ATOM 230 C GLN A 18 -4.607 14.319 2.608 1.00 0.00 C ATOM 231 O GLN A 18 -5.389 15.259 2.460 1.00 0.00 O ATOM 232 CB GLN A 18 -3.611 14.858 4.838 1.00 0.00 C ATOM 233 CG GLN A 18 -2.282 15.329 4.268 1.00 0.00 C ATOM 234 CD GLN A 18 -1.623 16.390 5.124 1.00 0.00 C ATOM 235 OE1 GLN A 18 -1.400 16.191 6.319 1.00 0.00 O ATOM 236 NE2 GLN A 18 -1.306 17.528 4.517 1.00 0.00 N ATOM 0 H GLN A 18 -2.461 12.762 4.144 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.225 13.485 4.478 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.282 15.712 4.925 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.449 14.476 5.846 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.610 14.476 4.172 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.441 15.724 3.265 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.509 17.651 3.525 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.860 18.279 5.043 1.00 0.00 H new ATOM 245 N HIS A 19 -3.996 13.721 1.590 1.00 0.00 N ATOM 246 CA HIS A 19 -4.212 14.145 0.211 1.00 0.00 C ATOM 247 C HIS A 19 -5.328 13.330 -0.438 1.00 0.00 C ATOM 248 O HIS A 19 -5.982 13.790 -1.373 1.00 0.00 O ATOM 249 CB HIS A 19 -2.925 14.001 -0.598 1.00 0.00 C ATOM 250 CG HIS A 19 -1.927 15.088 -0.335 1.00 0.00 C ATOM 251 ND1 HIS A 19 -2.183 16.420 -0.590 1.00 0.00 N ATOM 252 CD2 HIS A 19 -0.671 15.035 0.164 1.00 0.00 C ATOM 253 CE1 HIS A 19 -1.123 17.138 -0.259 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.193 16.322 0.201 1.00 0.00 N ATOM 0 H HIS A 19 -3.347 12.941 1.694 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.509 15.194 0.222 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.469 13.037 -0.371 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.172 13.995 -1.660 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.142 14.146 0.475 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.033 18.210 -0.350 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.731 16.602 0.531 1.00 0.00 H new ATOM 262 N GLY A 20 -5.541 12.118 0.068 1.00 0.00 N ATOM 263 CA GLY A 20 -6.577 11.260 -0.476 1.00 0.00 C ATOM 264 C GLY A 20 -6.012 10.112 -1.290 1.00 0.00 C ATOM 265 O GLY A 20 -6.751 9.397 -1.964 1.00 0.00 O ATOM 0 H GLY A 20 -5.015 11.716 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.179 10.861 0.340 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.243 11.853 -1.103 1.00 0.00 H new ATOM 269 N ARG A 21 -4.695 9.938 -1.229 1.00 0.00 N ATOM 270 CA ARG A 21 -4.030 8.871 -1.969 1.00 0.00 C ATOM 271 C ARG A 21 -3.783 7.661 -1.074 1.00 0.00 C ATOM 272 O ARG A 21 -2.939 7.700 -0.178 1.00 0.00 O ATOM 273 CB ARG A 21 -2.705 9.372 -2.546 1.00 0.00 C ATOM 274 CG ARG A 21 -2.871 10.311 -3.730 1.00 0.00 C ATOM 275 CD ARG A 21 -1.602 10.386 -4.565 1.00 0.00 C ATOM 276 NE ARG A 21 -1.867 10.858 -5.920 1.00 0.00 N ATOM 277 CZ ARG A 21 -2.390 10.099 -6.875 1.00 0.00 C ATOM 278 NH1 ARG A 21 -2.706 8.837 -6.624 1.00 0.00 N ATOM 279 NH2 ARG A 21 -2.601 10.603 -8.085 1.00 0.00 N ATOM 0 H ARG A 21 -4.068 10.522 -0.675 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.683 8.568 -2.787 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.148 9.885 -1.762 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.106 8.515 -2.854 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.698 9.970 -4.353 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.131 11.307 -3.372 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.889 11.053 -4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.138 9.401 -4.608 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.637 11.826 -6.146 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.547 8.447 -5.695 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.108 8.256 -7.360 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.361 11.575 -8.282 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.003 10.019 -8.818 1.00 0.00 H new ATOM 293 N VAL A 22 -4.526 6.588 -1.320 1.00 0.00 N ATOM 294 CA VAL A 22 -4.388 5.365 -0.537 1.00 0.00 C ATOM 295 C VAL A 22 -2.974 4.806 -0.639 1.00 0.00 C ATOM 296 O VAL A 22 -2.376 4.790 -1.715 1.00 0.00 O ATOM 297 CB VAL A 22 -5.389 4.288 -0.996 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.116 2.969 -0.288 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.817 4.749 -0.750 1.00 0.00 C ATOM 0 H VAL A 22 -5.231 6.540 -2.056 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.599 5.627 0.500 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.262 4.131 -2.067 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.833 2.220 -0.625 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.105 2.634 -0.520 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.214 3.107 0.789 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.511 3.976 -1.080 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.961 4.935 0.314 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.004 5.667 -1.308 1.00 0.00 H new ATOM 309 N TYR A 23 -2.444 4.345 0.489 1.00 0.00 N ATOM 310 CA TYR A 23 -1.098 3.786 0.529 1.00 0.00 C ATOM 311 C TYR A 23 -0.999 2.676 1.572 1.00 0.00 C ATOM 312 O TYR A 23 -1.631 2.741 2.626 1.00 0.00 O ATOM 313 CB TYR A 23 -0.076 4.880 0.837 1.00 0.00 C ATOM 314 CG TYR A 23 -0.189 5.439 2.237 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.373 4.773 3.320 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.858 6.633 2.479 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.270 5.279 4.601 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.964 7.147 3.756 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.399 6.466 4.814 1.00 0.00 C ATOM 320 OH TYR A 23 -0.501 6.974 6.090 1.00 0.00 O ATOM 0 H TYR A 23 -2.926 4.348 1.388 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.881 3.361 -0.451 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.927 4.478 0.695 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.198 5.692 0.120 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.899 3.844 3.157 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.303 7.168 1.653 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.711 4.748 5.432 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.486 8.077 3.926 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.001 7.816 6.068 1.00 0.00 H new ATOM 330 N TYR A 24 -0.203 1.657 1.267 1.00 0.00 N ATOM 331 CA TYR A 24 -0.022 0.531 2.176 1.00 0.00 C ATOM 332 C TYR A 24 1.251 0.695 3.002 1.00 0.00 C ATOM 333 O TYR A 24 2.196 1.363 2.582 1.00 0.00 O ATOM 334 CB TYR A 24 0.032 -0.781 1.392 1.00 0.00 C ATOM 335 CG TYR A 24 -1.042 -0.897 0.333 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.325 -0.417 0.561 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.772 -1.488 -0.896 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.310 -0.521 -0.403 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.750 -1.595 -1.867 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.017 -1.112 -1.615 1.00 0.00 C ATOM 341 OH TYR A 24 -3.994 -1.217 -2.578 1.00 0.00 O ATOM 0 H TYR A 24 0.327 1.587 0.398 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.874 0.506 2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.009 -0.872 0.918 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.064 -1.615 2.088 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.557 0.046 1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.218 -1.870 -1.095 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.303 -0.142 -0.209 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.523 -2.054 -2.818 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.625 -1.656 -3.372 1.00 0.00 H new ATOM 351 N VAL A 25 1.268 0.080 4.179 1.00 0.00 N ATOM 352 CA VAL A 25 2.425 0.154 5.063 1.00 0.00 C ATOM 353 C VAL A 25 2.868 -1.235 5.508 1.00 0.00 C ATOM 354 O VAL A 25 2.115 -1.959 6.157 1.00 0.00 O ATOM 355 CB VAL A 25 2.123 1.009 6.310 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.404 1.306 7.075 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.416 2.296 5.914 1.00 0.00 C ATOM 0 H VAL A 25 0.494 -0.475 4.543 1.00 0.00 H new ATOM 0 HA VAL A 25 3.228 0.622 4.495 1.00 0.00 H new ATOM 0 HB VAL A 25 1.459 0.445 6.966 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.172 1.910 7.952 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.865 0.370 7.391 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.094 1.851 6.431 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.210 2.887 6.806 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.052 2.868 5.238 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.478 2.057 5.413 1.00 0.00 H new ATOM 367 N ASP A 26 4.095 -1.599 5.154 1.00 0.00 N ATOM 368 CA ASP A 26 4.641 -2.902 5.518 1.00 0.00 C ATOM 369 C ASP A 26 5.291 -2.853 6.896 1.00 0.00 C ATOM 370 O ASP A 26 6.336 -2.228 7.080 1.00 0.00 O ATOM 371 CB ASP A 26 5.662 -3.360 4.476 1.00 0.00 C ATOM 372 CG ASP A 26 5.748 -4.870 4.373 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.375 -5.552 5.350 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.187 -5.368 3.316 1.00 0.00 O ATOM 0 H ASP A 26 4.731 -1.011 4.615 1.00 0.00 H new ATOM 0 HA ASP A 26 3.819 -3.617 5.549 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.394 -2.947 3.503 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.643 -2.960 4.733 1.00 0.00 H new ATOM 379 N HIS A 27 4.664 -3.515 7.864 1.00 0.00 N ATOM 380 CA HIS A 27 5.181 -3.547 9.228 1.00 0.00 C ATOM 381 C HIS A 27 6.480 -4.345 9.298 1.00 0.00 C ATOM 382 O HIS A 27 7.195 -4.301 10.298 1.00 0.00 O ATOM 383 CB HIS A 27 4.145 -4.153 10.174 1.00 0.00 C ATOM 384 CG HIS A 27 2.950 -3.277 10.393 1.00 0.00 C ATOM 385 ND1 HIS A 27 2.989 -2.130 11.157 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.678 -3.387 9.944 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.792 -1.571 11.168 1.00 0.00 C ATOM 388 NE2 HIS A 27 0.978 -2.314 10.440 1.00 0.00 N ATOM 0 H HIS A 27 3.798 -4.036 7.729 1.00 0.00 H new ATOM 0 HA HIS A 27 5.388 -2.522 9.536 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.814 -5.111 9.772 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.617 -4.356 11.135 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.286 -4.172 9.314 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.524 -0.661 11.685 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.010 -2.122 10.273 1.00 0.00 H new ATOM 396 N VAL A 28 6.778 -5.075 8.228 1.00 0.00 N ATOM 397 CA VAL A 28 7.991 -5.884 8.168 1.00 0.00 C ATOM 398 C VAL A 28 9.065 -5.200 7.330 1.00 0.00 C ATOM 399 O VAL A 28 10.172 -4.950 7.807 1.00 0.00 O ATOM 400 CB VAL A 28 7.707 -7.279 7.581 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.930 -8.173 7.715 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.500 -7.907 8.261 1.00 0.00 C ATOM 0 H VAL A 28 6.197 -5.123 7.391 1.00 0.00 H new ATOM 0 HA VAL A 28 8.349 -5.996 9.192 1.00 0.00 H new ATOM 0 HB VAL A 28 7.481 -7.169 6.520 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.711 -9.155 7.295 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.767 -7.727 7.178 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.190 -8.279 8.768 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.314 -8.892 7.834 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.694 -8.005 9.329 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.626 -7.274 8.108 1.00 0.00 H new ATOM 412 N GLU A 29 8.730 -4.901 6.078 1.00 0.00 N ATOM 413 CA GLU A 29 9.669 -4.246 5.174 1.00 0.00 C ATOM 414 C GLU A 29 9.934 -2.809 5.612 1.00 0.00 C ATOM 415 O GLU A 29 10.986 -2.241 5.314 1.00 0.00 O ATOM 416 CB GLU A 29 9.127 -4.262 3.743 1.00 0.00 C ATOM 417 CG GLU A 29 9.237 -5.618 3.066 1.00 0.00 C ATOM 418 CD GLU A 29 8.864 -5.569 1.597 1.00 0.00 C ATOM 419 OE1 GLU A 29 9.291 -4.617 0.909 1.00 0.00 O ATOM 420 OE2 GLU A 29 8.145 -6.479 1.136 1.00 0.00 O ATOM 0 H GLU A 29 7.818 -5.101 5.668 1.00 0.00 H new ATOM 0 HA GLU A 29 10.609 -4.796 5.206 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.081 -3.956 3.756 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.668 -3.524 3.150 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.257 -5.988 3.166 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.589 -6.329 3.578 1.00 0.00 H new ATOM 427 N LYS A 30 8.975 -2.227 6.322 1.00 0.00 N ATOM 428 CA LYS A 30 9.104 -0.856 6.804 1.00 0.00 C ATOM 429 C LYS A 30 9.187 0.125 5.638 1.00 0.00 C ATOM 430 O LYS A 30 10.128 0.912 5.544 1.00 0.00 O ATOM 431 CB LYS A 30 10.344 -0.720 7.690 1.00 0.00 C ATOM 432 CG LYS A 30 10.341 0.532 8.551 1.00 0.00 C ATOM 433 CD LYS A 30 9.538 0.332 9.823 1.00 0.00 C ATOM 434 CE LYS A 30 10.386 -0.275 10.928 1.00 0.00 C ATOM 435 NZ LYS A 30 9.560 -0.708 12.089 1.00 0.00 N ATOM 0 H LYS A 30 8.099 -2.683 6.577 1.00 0.00 H new ATOM 0 HA LYS A 30 8.218 -0.619 7.392 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.417 -1.595 8.336 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.233 -0.715 7.059 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.366 0.802 8.805 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.924 1.364 7.983 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.137 1.289 10.155 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.686 -0.317 9.619 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.936 -1.130 10.535 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.125 0.454 11.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.176 -1.116 12.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.054 0.112 12.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.872 -1.423 11.778 1.00 0.00 H new ATOM 449 N ARG A 31 8.197 0.072 4.754 1.00 0.00 N ATOM 450 CA ARG A 31 8.158 0.956 3.596 1.00 0.00 C ATOM 451 C ARG A 31 6.729 1.405 3.302 1.00 0.00 C ATOM 452 O ARG A 31 5.767 0.729 3.665 1.00 0.00 O ATOM 453 CB ARG A 31 8.745 0.252 2.371 1.00 0.00 C ATOM 454 CG ARG A 31 7.820 -0.792 1.767 1.00 0.00 C ATOM 455 CD ARG A 31 8.526 -1.608 0.694 1.00 0.00 C ATOM 456 NE ARG A 31 8.621 -0.883 -0.570 1.00 0.00 N ATOM 457 CZ ARG A 31 9.172 -1.388 -1.668 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.674 -2.616 -1.655 1.00 0.00 N ATOM 459 NH2 ARG A 31 9.221 -0.667 -2.780 1.00 0.00 N ATOM 0 H ARG A 31 7.410 -0.574 4.818 1.00 0.00 H new ATOM 0 HA ARG A 31 8.758 1.837 3.823 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.981 0.998 1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.684 -0.226 2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.458 -1.456 2.552 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.947 -0.301 1.337 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.527 -1.870 1.038 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.988 -2.543 0.536 1.00 0.00 H new ATOM 0 HE ARG A 31 8.243 0.064 -0.612 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.637 -3.173 -0.801 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.097 -3.003 -2.499 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.835 0.277 -2.793 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.645 -1.057 -3.622 1.00 0.00 H new ATOM 473 N THR A 32 6.600 2.551 2.642 1.00 0.00 N ATOM 474 CA THR A 32 5.289 3.092 2.300 1.00 0.00 C ATOM 475 C THR A 32 5.133 3.243 0.791 1.00 0.00 C ATOM 476 O THR A 32 6.021 3.762 0.113 1.00 0.00 O ATOM 477 CB THR A 32 5.056 4.460 2.968 1.00 0.00 C ATOM 478 OG1 THR A 32 6.285 5.192 3.030 1.00 0.00 O ATOM 479 CG2 THR A 32 4.490 4.288 4.369 1.00 0.00 C ATOM 0 H THR A 32 7.386 3.123 2.333 1.00 0.00 H new ATOM 0 HA THR A 32 4.548 2.384 2.670 1.00 0.00 H new ATOM 0 HB THR A 32 4.335 5.014 2.367 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.127 6.061 3.455 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.334 5.267 4.821 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.539 3.758 4.315 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.191 3.716 4.977 1.00 0.00 H new ATOM 487 N THR A 33 3.998 2.786 0.270 1.00 0.00 N ATOM 488 CA THR A 33 3.726 2.869 -1.160 1.00 0.00 C ATOM 489 C THR A 33 2.247 3.120 -1.423 1.00 0.00 C ATOM 490 O THR A 33 1.382 2.511 -0.793 1.00 0.00 O ATOM 491 CB THR A 33 4.156 1.582 -1.890 1.00 0.00 C ATOM 492 OG1 THR A 33 3.684 1.605 -3.241 1.00 0.00 O ATOM 493 CG2 THR A 33 3.616 0.351 -1.178 1.00 0.00 C ATOM 0 H THR A 33 3.253 2.355 0.817 1.00 0.00 H new ATOM 0 HA THR A 33 4.308 3.706 -1.545 1.00 0.00 H new ATOM 0 HB THR A 33 5.245 1.534 -1.888 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.950 0.963 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.932 -0.546 -1.711 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.001 0.322 -0.159 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.527 0.393 -1.153 1.00 0.00 H new ATOM 501 N TRP A 34 1.961 4.017 -2.360 1.00 0.00 N ATOM 502 CA TRP A 34 0.583 4.346 -2.708 1.00 0.00 C ATOM 503 C TRP A 34 -0.080 3.195 -3.456 1.00 0.00 C ATOM 504 O TRP A 34 -1.306 3.107 -3.517 1.00 0.00 O ATOM 505 CB TRP A 34 0.540 5.615 -3.560 1.00 0.00 C ATOM 506 CG TRP A 34 1.368 6.734 -3.002 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.647 7.058 -3.350 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.972 7.673 -1.997 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.071 8.143 -2.620 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.061 8.540 -1.784 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.198 7.868 -1.257 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.014 9.582 -0.862 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.243 8.902 -0.342 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.857 9.749 -0.151 1.00 0.00 C ATOM 0 H TRP A 34 2.664 4.529 -2.892 1.00 0.00 H new ATOM 0 HA TRP A 34 0.033 4.518 -1.783 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.889 5.381 -4.566 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.494 5.948 -3.651 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.239 6.539 -4.089 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.989 8.582 -2.690 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.052 7.222 -1.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.861 10.235 -0.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.141 9.060 0.236 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.790 10.549 0.571 1.00 0.00 H new ATOM 525 N ASP A 35 0.737 2.314 -4.022 1.00 0.00 N ATOM 526 CA ASP A 35 0.229 1.167 -4.764 1.00 0.00 C ATOM 527 C ASP A 35 0.712 -0.141 -4.143 1.00 0.00 C ATOM 528 O ASP A 35 1.452 -0.135 -3.159 1.00 0.00 O ATOM 529 CB ASP A 35 0.669 1.243 -6.227 1.00 0.00 C ATOM 530 CG ASP A 35 0.633 2.659 -6.770 1.00 0.00 C ATOM 531 OD1 ASP A 35 -0.476 3.156 -7.054 1.00 0.00 O ATOM 532 OD2 ASP A 35 1.713 3.268 -6.907 1.00 0.00 O ATOM 0 H ASP A 35 1.754 2.372 -3.981 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.860 1.190 -4.718 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.680 0.847 -6.320 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.021 0.609 -6.832 1.00 0.00 H new ATOM 537 N ARG A 36 0.288 -1.258 -4.723 1.00 0.00 N ATOM 538 CA ARG A 36 0.676 -2.573 -4.225 1.00 0.00 C ATOM 539 C ARG A 36 2.187 -2.760 -4.304 1.00 0.00 C ATOM 540 O ARG A 36 2.886 -2.066 -5.042 1.00 0.00 O ATOM 541 CB ARG A 36 -0.028 -3.672 -5.022 1.00 0.00 C ATOM 542 CG ARG A 36 -1.403 -4.030 -4.485 1.00 0.00 C ATOM 543 CD ARG A 36 -2.105 -5.040 -5.377 1.00 0.00 C ATOM 544 NE ARG A 36 -1.395 -6.315 -5.427 1.00 0.00 N ATOM 545 CZ ARG A 36 -1.489 -7.246 -4.485 1.00 0.00 C ATOM 546 NH1 ARG A 36 -2.260 -7.046 -3.426 1.00 0.00 N ATOM 547 NH2 ARG A 36 -0.809 -8.381 -4.602 1.00 0.00 N ATOM 0 H ARG A 36 -0.324 -1.280 -5.538 1.00 0.00 H new ATOM 0 HA ARG A 36 0.373 -2.642 -3.180 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.125 -3.351 -6.059 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.596 -4.565 -5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.307 -4.437 -3.479 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.010 -3.128 -4.407 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.118 -5.204 -5.011 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.192 -4.634 -6.385 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.794 -6.501 -6.230 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.783 -6.175 -3.333 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.330 -7.763 -2.704 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.214 -8.538 -5.416 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.882 -9.096 -3.878 1.00 0.00 H new