USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 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=-0.34) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.0088) USER MOD Single : A 19 HIS : no HD1:sc= -0.147 X(o=-0.15,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= -0.19 K(o=-0.19,f=-1.1) 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 -147:sc= 0.686 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 -5.295 -7.019 1.038 1.00 0.00 N ATOM 67 CA LEU A 8 -3.837 -6.966 1.012 1.00 0.00 C ATOM 68 C LEU A 8 -3.236 -8.243 1.592 1.00 0.00 C ATOM 69 O LEU A 8 -3.875 -8.966 2.358 1.00 0.00 O ATOM 70 CB LEU A 8 -3.336 -5.752 1.795 1.00 0.00 C ATOM 71 CG LEU A 8 -3.433 -4.406 1.080 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.107 -3.267 2.035 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.505 -4.373 -0.125 1.00 0.00 C ATOM 0 HA LEU A 8 -3.520 -6.876 -0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.899 -5.688 2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.294 -5.923 2.064 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.457 -4.278 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.182 -2.317 1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.812 -3.276 2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.094 -3.391 2.417 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.588 -3.406 -0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.477 -4.525 0.203 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.784 -5.164 -0.821 1.00 0.00 H new ATOM 85 N PRO A 9 -1.979 -8.528 1.221 1.00 0.00 N ATOM 86 CA PRO A 9 -1.264 -9.716 1.694 1.00 0.00 C ATOM 87 C PRO A 9 -0.912 -9.629 3.176 1.00 0.00 C ATOM 88 O PRO A 9 -1.017 -8.574 3.803 1.00 0.00 O ATOM 89 CB PRO A 9 0.007 -9.728 0.842 1.00 0.00 C ATOM 90 CG PRO A 9 0.215 -8.305 0.451 1.00 0.00 C ATOM 91 CD PRO A 9 -1.159 -7.711 0.312 1.00 0.00 C ATOM 0 HA PRO A 9 -1.866 -10.619 1.598 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.857 -10.112 1.405 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.110 -10.366 -0.034 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.796 -7.774 1.205 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.768 -8.234 -0.486 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.172 -6.659 0.596 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.519 -7.769 -0.715 1.00 0.00 H new ATOM 99 N PRO A 10 -0.482 -10.761 3.750 1.00 0.00 N ATOM 100 CA PRO A 10 -0.104 -10.838 5.165 1.00 0.00 C ATOM 101 C PRO A 10 1.186 -10.083 5.462 1.00 0.00 C ATOM 102 O PRO A 10 2.272 -10.513 5.073 1.00 0.00 O ATOM 103 CB PRO A 10 0.087 -12.338 5.401 1.00 0.00 C ATOM 104 CG PRO A 10 0.424 -12.892 4.059 1.00 0.00 C ATOM 105 CD PRO A 10 -0.331 -12.055 3.064 1.00 0.00 C ATOM 0 HA PRO A 10 -0.854 -10.384 5.812 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.885 -12.527 6.119 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.818 -12.794 5.802 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.497 -12.843 3.875 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.135 -13.940 3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.218 -11.952 2.128 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.298 -12.496 2.820 1.00 0.00 H new ATOM 113 N GLY A 11 1.061 -8.953 6.152 1.00 0.00 N ATOM 114 CA GLY A 11 2.226 -8.157 6.490 1.00 0.00 C ATOM 115 C GLY A 11 2.117 -6.729 5.990 1.00 0.00 C ATOM 116 O GLY A 11 2.903 -5.867 6.380 1.00 0.00 O ATOM 0 H GLY A 11 0.173 -8.575 6.483 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.357 -8.151 7.572 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.116 -8.621 6.064 1.00 0.00 H new ATOM 120 N TRP A 12 1.140 -6.481 5.124 1.00 0.00 N ATOM 121 CA TRP A 12 0.933 -5.148 4.569 1.00 0.00 C ATOM 122 C TRP A 12 -0.304 -4.494 5.174 1.00 0.00 C ATOM 123 O TRP A 12 -1.315 -5.155 5.407 1.00 0.00 O ATOM 124 CB TRP A 12 0.794 -5.224 3.048 1.00 0.00 C ATOM 125 CG TRP A 12 2.103 -5.129 2.326 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.842 -6.164 1.828 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.829 -3.933 2.022 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.983 -5.684 1.233 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.999 -4.318 1.338 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.604 -2.574 2.258 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.939 -3.394 0.892 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.539 -1.658 1.815 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.694 -2.071 1.137 1.00 0.00 C ATOM 0 H TRP A 12 0.480 -7.184 4.792 1.00 0.00 H new ATOM 0 HA TRP A 12 1.801 -4.538 4.817 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.308 -6.162 2.781 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.141 -4.419 2.709 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.569 -7.207 1.893 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.702 -6.252 0.785 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.716 -2.246 2.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.830 -3.710 0.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.377 -0.605 1.994 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.404 -1.330 0.801 1.00 0.00 H new ATOM 144 N GLU A 13 -0.216 -3.191 5.425 1.00 0.00 N ATOM 145 CA GLU A 13 -1.330 -2.449 6.004 1.00 0.00 C ATOM 146 C GLU A 13 -1.965 -1.526 4.969 1.00 0.00 C ATOM 147 O GLU A 13 -1.415 -1.318 3.887 1.00 0.00 O ATOM 148 CB GLU A 13 -0.856 -1.631 7.208 1.00 0.00 C ATOM 149 CG GLU A 13 -1.919 -1.450 8.277 1.00 0.00 C ATOM 150 CD GLU A 13 -2.528 -2.765 8.722 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.775 -3.751 8.865 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.760 -2.809 8.929 1.00 0.00 O ATOM 0 H GLU A 13 0.614 -2.629 5.237 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.080 -3.168 6.334 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.012 -2.120 7.650 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.528 -0.650 6.864 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.480 -0.947 9.139 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.706 -0.800 7.895 1.00 0.00 H new ATOM 159 N GLN A 14 -3.127 -0.977 5.308 1.00 0.00 N ATOM 160 CA GLN A 14 -3.839 -0.078 4.406 1.00 0.00 C ATOM 161 C GLN A 14 -4.202 1.224 5.111 1.00 0.00 C ATOM 162 O GLN A 14 -4.923 1.223 6.109 1.00 0.00 O ATOM 163 CB GLN A 14 -5.105 -0.753 3.875 1.00 0.00 C ATOM 164 CG GLN A 14 -5.614 -0.152 2.574 1.00 0.00 C ATOM 165 CD GLN A 14 -7.038 -0.566 2.258 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.486 -1.641 2.655 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.757 0.288 1.539 1.00 0.00 N ATOM 0 H GLN A 14 -3.595 -1.138 6.200 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.180 0.154 3.569 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.905 -1.813 3.722 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.888 -0.682 4.629 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.561 0.935 2.635 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.961 -0.458 1.757 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.345 1.169 1.231 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.722 0.063 1.295 1.00 0.00 H new ATOM 176 N ARG A 15 -3.695 2.336 4.585 1.00 0.00 N ATOM 177 CA ARG A 15 -3.964 3.646 5.166 1.00 0.00 C ATOM 178 C ARG A 15 -4.103 4.705 4.076 1.00 0.00 C ATOM 179 O ARG A 15 -3.836 4.442 2.903 1.00 0.00 O ATOM 180 CB ARG A 15 -2.846 4.039 6.134 1.00 0.00 C ATOM 181 CG ARG A 15 -2.558 2.985 7.191 1.00 0.00 C ATOM 182 CD ARG A 15 -1.581 3.497 8.237 1.00 0.00 C ATOM 183 NE ARG A 15 -1.170 2.447 9.165 1.00 0.00 N ATOM 184 CZ ARG A 15 -0.229 2.608 10.088 1.00 0.00 C ATOM 185 NH1 ARG A 15 0.395 3.771 10.205 1.00 0.00 N ATOM 186 NH2 ARG A 15 0.088 1.606 10.896 1.00 0.00 N ATOM 0 H ARG A 15 -3.097 2.355 3.759 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.904 3.586 5.714 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.936 4.230 5.566 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.116 4.973 6.628 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.489 2.690 7.675 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.149 2.093 6.715 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.701 3.907 7.741 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.042 4.313 8.794 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.631 1.540 9.101 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.153 4.544 9.586 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.118 3.893 10.915 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.391 0.710 10.809 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.811 1.731 11.604 1.00 0.00 H new ATOM 200 N VAL A 16 -4.522 5.903 4.471 1.00 0.00 N ATOM 201 CA VAL A 16 -4.696 7.002 3.529 1.00 0.00 C ATOM 202 C VAL A 16 -4.064 8.285 4.059 1.00 0.00 C ATOM 203 O VAL A 16 -3.992 8.499 5.269 1.00 0.00 O ATOM 204 CB VAL A 16 -6.186 7.260 3.236 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.341 8.275 2.113 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.892 5.957 2.889 1.00 0.00 C ATOM 0 H VAL A 16 -4.747 6.137 5.438 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.197 6.709 2.605 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.650 7.672 4.132 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.400 8.445 1.920 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.870 9.214 2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.864 7.894 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.944 6.156 2.685 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.428 5.516 2.007 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.810 5.264 3.727 1.00 0.00 H new ATOM 216 N ASP A 17 -3.609 9.133 3.145 1.00 0.00 N ATOM 217 CA ASP A 17 -2.985 10.398 3.518 1.00 0.00 C ATOM 218 C ASP A 17 -4.015 11.522 3.556 1.00 0.00 C ATOM 219 O ASP A 17 -5.198 11.301 3.305 1.00 0.00 O ATOM 220 CB ASP A 17 -1.865 10.747 2.537 1.00 0.00 C ATOM 221 CG ASP A 17 -0.743 11.529 3.193 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.474 11.287 4.388 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.136 12.383 2.512 1.00 0.00 O ATOM 0 H ASP A 17 -3.660 8.968 2.140 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.561 10.286 4.516 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.462 9.829 2.109 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.276 11.330 1.713 1.00 0.00 H new ATOM 228 N GLN A 18 -3.554 12.728 3.873 1.00 0.00 N ATOM 229 CA GLN A 18 -4.437 13.888 3.945 1.00 0.00 C ATOM 230 C GLN A 18 -4.774 14.403 2.550 1.00 0.00 C ATOM 231 O GLN A 18 -5.562 15.337 2.396 1.00 0.00 O ATOM 232 CB GLN A 18 -3.785 15.000 4.769 1.00 0.00 C ATOM 233 CG GLN A 18 -2.633 15.689 4.058 1.00 0.00 C ATOM 234 CD GLN A 18 -2.021 16.804 4.882 1.00 0.00 C ATOM 235 OE1 GLN A 18 -2.720 17.710 5.338 1.00 0.00 O ATOM 236 NE2 GLN A 18 -0.710 16.744 5.077 1.00 0.00 N ATOM 0 H GLN A 18 -2.576 12.928 4.084 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.363 13.580 4.431 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.541 15.743 5.023 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.423 14.580 5.708 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.864 14.953 3.822 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.987 16.095 3.110 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.170 15.975 4.680 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.242 17.467 5.624 1.00 0.00 H new ATOM 245 N HIS A 19 -4.173 13.788 1.536 1.00 0.00 N ATOM 246 CA HIS A 19 -4.410 14.184 0.154 1.00 0.00 C ATOM 247 C HIS A 19 -5.492 13.317 -0.483 1.00 0.00 C ATOM 248 O HIS A 19 -6.151 13.728 -1.437 1.00 0.00 O ATOM 249 CB HIS A 19 -3.118 14.084 -0.657 1.00 0.00 C ATOM 250 CG HIS A 19 -2.051 15.033 -0.203 1.00 0.00 C ATOM 251 ND1 HIS A 19 -0.710 14.837 -0.457 1.00 0.00 N ATOM 252 CD2 HIS A 19 -2.135 16.192 0.492 1.00 0.00 C ATOM 253 CE1 HIS A 19 -0.015 15.832 0.062 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.857 16.669 0.644 1.00 0.00 N ATOM 0 H HIS A 19 -3.518 13.014 1.647 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.751 15.219 0.153 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.737 13.065 -0.594 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.341 14.276 -1.706 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.039 16.655 0.859 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.058 15.943 0.019 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.599 17.529 1.127 1.00 0.00 H new ATOM 262 N GLY A 20 -5.668 12.112 0.052 1.00 0.00 N ATOM 263 CA GLY A 20 -6.670 11.206 -0.478 1.00 0.00 C ATOM 264 C GLY A 20 -6.063 10.086 -1.300 1.00 0.00 C ATOM 265 O GLY A 20 -6.773 9.368 -2.003 1.00 0.00 O ATOM 0 H GLY A 20 -5.135 11.748 0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.241 10.779 0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.372 11.767 -1.096 1.00 0.00 H new ATOM 269 N ARG A 21 -4.744 9.940 -1.215 1.00 0.00 N ATOM 270 CA ARG A 21 -4.041 8.903 -1.960 1.00 0.00 C ATOM 271 C ARG A 21 -3.784 7.682 -1.081 1.00 0.00 C ATOM 272 O ARG A 21 -2.946 7.715 -0.181 1.00 0.00 O ATOM 273 CB ARG A 21 -2.716 9.443 -2.500 1.00 0.00 C ATOM 274 CG ARG A 21 -2.881 10.432 -3.641 1.00 0.00 C ATOM 275 CD ARG A 21 -1.664 10.440 -4.553 1.00 0.00 C ATOM 276 NE ARG A 21 -1.684 11.567 -5.483 1.00 0.00 N ATOM 277 CZ ARG A 21 -0.605 12.015 -6.116 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.570 11.434 -5.923 1.00 0.00 N ATOM 279 NH2 ARG A 21 -0.702 13.047 -6.944 1.00 0.00 N ATOM 0 H ARG A 21 -4.142 10.527 -0.638 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.671 8.601 -2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.172 9.926 -1.688 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.105 8.607 -2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.769 10.177 -4.220 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.041 11.432 -3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.758 10.485 -3.948 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.626 9.507 -5.115 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.574 12.035 -5.655 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.648 10.640 -5.287 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.396 11.780 -6.410 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.605 13.497 -7.095 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.126 13.391 -7.430 1.00 0.00 H new ATOM 293 N VAL A 22 -4.514 6.604 -1.349 1.00 0.00 N ATOM 294 CA VAL A 22 -4.366 5.370 -0.584 1.00 0.00 C ATOM 295 C VAL A 22 -2.948 4.821 -0.697 1.00 0.00 C ATOM 296 O VAL A 22 -2.363 4.803 -1.781 1.00 0.00 O ATOM 297 CB VAL A 22 -5.361 4.294 -1.055 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.071 2.964 -0.378 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.792 4.738 -0.788 1.00 0.00 C ATOM 0 H VAL A 22 -5.214 6.560 -2.090 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.576 5.616 0.457 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.241 4.160 -2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.785 2.216 -0.724 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.060 2.642 -0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.160 3.078 0.702 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.482 3.965 -1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.928 4.903 0.281 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.992 5.665 -1.326 1.00 0.00 H new ATOM 309 N TYR A 23 -2.401 4.372 0.428 1.00 0.00 N ATOM 310 CA TYR A 23 -1.052 3.825 0.455 1.00 0.00 C ATOM 311 C TYR A 23 -0.942 2.699 1.481 1.00 0.00 C ATOM 312 O TYR A 23 -1.561 2.750 2.543 1.00 0.00 O ATOM 313 CB TYR A 23 -0.038 4.923 0.778 1.00 0.00 C ATOM 314 CG TYR A 23 -0.170 5.476 2.179 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.392 4.815 3.264 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.856 6.661 2.418 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.274 5.317 4.546 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.979 7.171 3.696 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.412 6.495 4.756 1.00 0.00 C ATOM 320 OH TYR A 23 -0.531 6.998 6.032 1.00 0.00 O ATOM 0 H TYR A 23 -2.872 4.377 1.332 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.833 3.418 -0.532 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.969 4.526 0.646 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.156 5.737 0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.930 3.893 3.103 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.301 7.193 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.716 4.790 5.379 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.516 8.093 3.864 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.042 7.834 6.008 1.00 0.00 H new ATOM 330 N TYR A 24 -0.149 1.686 1.153 1.00 0.00 N ATOM 331 CA TYR A 24 0.042 0.546 2.043 1.00 0.00 C ATOM 332 C TYR A 24 1.320 0.703 2.863 1.00 0.00 C ATOM 333 O TYR A 24 2.270 1.358 2.434 1.00 0.00 O ATOM 334 CB TYR A 24 0.096 -0.753 1.238 1.00 0.00 C ATOM 335 CG TYR A 24 -1.038 -0.900 0.248 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.297 -0.383 0.524 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.849 -1.557 -0.962 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.336 -0.515 -0.378 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.881 -1.693 -1.869 1.00 0.00 C ATOM 340 CZ TYR A 24 -3.124 -1.171 -1.572 1.00 0.00 C ATOM 341 OH TYR A 24 -4.155 -1.304 -2.473 1.00 0.00 O ATOM 0 H TYR A 24 0.372 1.630 0.278 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.805 0.506 2.728 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.044 -0.799 0.701 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.078 -1.598 1.926 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.467 0.131 1.459 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.122 -1.968 -1.197 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.309 -0.106 -0.149 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.717 -2.205 -2.806 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.839 -1.790 -3.263 1.00 0.00 H new ATOM 351 N VAL A 25 1.334 0.097 4.045 1.00 0.00 N ATOM 352 CA VAL A 25 2.494 0.165 4.927 1.00 0.00 C ATOM 353 C VAL A 25 2.914 -1.223 5.393 1.00 0.00 C ATOM 354 O VAL A 25 2.160 -1.913 6.080 1.00 0.00 O ATOM 355 CB VAL A 25 2.210 1.045 6.159 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.487 1.280 6.953 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.584 2.366 5.738 1.00 0.00 C ATOM 0 H VAL A 25 0.555 -0.447 4.415 1.00 0.00 H new ATOM 0 HA VAL A 25 3.304 0.610 4.350 1.00 0.00 H new ATOM 0 HB VAL A 25 1.501 0.522 6.801 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.267 1.904 7.820 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.889 0.323 7.287 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.221 1.782 6.322 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.390 2.975 6.621 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.266 2.897 5.074 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.646 2.174 5.217 1.00 0.00 H new ATOM 367 N ASP A 26 4.122 -1.628 5.015 1.00 0.00 N ATOM 368 CA ASP A 26 4.644 -2.935 5.395 1.00 0.00 C ATOM 369 C ASP A 26 5.226 -2.898 6.806 1.00 0.00 C ATOM 370 O ASP A 26 6.078 -2.064 7.115 1.00 0.00 O ATOM 371 CB ASP A 26 5.714 -3.390 4.401 1.00 0.00 C ATOM 372 CG ASP A 26 5.772 -4.898 4.265 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.150 -5.595 5.093 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.440 -5.383 3.327 1.00 0.00 O ATOM 0 H ASP A 26 4.758 -1.069 4.446 1.00 0.00 H new ATOM 0 HA ASP A 26 3.819 -3.647 5.379 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.512 -2.947 3.426 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.687 -3.019 4.724 1.00 0.00 H new ATOM 379 N HIS A 27 4.760 -3.806 7.657 1.00 0.00 N ATOM 380 CA HIS A 27 5.234 -3.878 9.035 1.00 0.00 C ATOM 381 C HIS A 27 6.486 -4.742 9.135 1.00 0.00 C ATOM 382 O HIS A 27 7.226 -4.671 10.115 1.00 0.00 O ATOM 383 CB HIS A 27 4.139 -4.438 9.944 1.00 0.00 C ATOM 384 CG HIS A 27 2.953 -3.532 10.080 1.00 0.00 C ATOM 385 ND1 HIS A 27 2.967 -2.383 10.843 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.712 -3.612 9.546 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.785 -1.796 10.772 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.006 -2.521 9.991 1.00 0.00 N ATOM 0 H HIS A 27 4.054 -4.502 7.417 1.00 0.00 H new ATOM 0 HA HIS A 27 5.485 -2.868 9.360 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.808 -5.400 9.551 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.559 -4.625 10.932 1.00 0.00 H new ATOM 0 HD1 HIS A 27 3.765 -2.040 11.378 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.345 -4.389 8.892 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.504 -0.879 11.269 1.00 0.00 H new ATOM 396 N VAL A 28 6.717 -5.561 8.113 1.00 0.00 N ATOM 397 CA VAL A 28 7.881 -6.440 8.085 1.00 0.00 C ATOM 398 C VAL A 28 9.008 -5.833 7.257 1.00 0.00 C ATOM 399 O VAL A 28 10.174 -6.184 7.431 1.00 0.00 O ATOM 400 CB VAL A 28 7.524 -7.824 7.510 1.00 0.00 C ATOM 401 CG1 VAL A 28 6.617 -8.582 8.468 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.870 -7.681 6.145 1.00 0.00 C ATOM 0 H VAL A 28 6.114 -5.634 7.294 1.00 0.00 H new ATOM 0 HA VAL A 28 8.215 -6.558 9.116 1.00 0.00 H new ATOM 0 HB VAL A 28 8.444 -8.396 7.388 1.00 0.00 H new ATOM 0 HG11 VAL A 28 6.375 -9.557 8.045 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.127 -8.716 9.422 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.698 -8.016 8.624 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.625 -8.668 5.754 1.00 0.00 H new ATOM 0 HG22 VAL A 28 5.958 -7.091 6.238 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.558 -7.181 5.463 1.00 0.00 H new ATOM 412 N GLU A 29 8.650 -4.921 6.360 1.00 0.00 N ATOM 413 CA GLU A 29 9.633 -4.266 5.506 1.00 0.00 C ATOM 414 C GLU A 29 9.788 -2.794 5.882 1.00 0.00 C ATOM 415 O GLU A 29 10.821 -2.178 5.617 1.00 0.00 O ATOM 416 CB GLU A 29 9.226 -4.385 4.036 1.00 0.00 C ATOM 417 CG GLU A 29 9.312 -5.803 3.495 1.00 0.00 C ATOM 418 CD GLU A 29 10.694 -6.405 3.653 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.582 -6.075 2.839 1.00 0.00 O ATOM 420 OE2 GLU A 29 10.888 -7.206 4.590 1.00 0.00 O ATOM 0 H GLU A 29 7.688 -4.619 6.206 1.00 0.00 H new ATOM 0 HA GLU A 29 10.591 -4.765 5.653 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.205 -4.022 3.920 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.865 -3.737 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.586 -6.430 4.012 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.039 -5.802 2.440 1.00 0.00 H new ATOM 427 N LYS A 30 8.755 -2.237 6.503 1.00 0.00 N ATOM 428 CA LYS A 30 8.772 -0.839 6.918 1.00 0.00 C ATOM 429 C LYS A 30 8.871 0.085 5.711 1.00 0.00 C ATOM 430 O LYS A 30 9.769 0.924 5.630 1.00 0.00 O ATOM 431 CB LYS A 30 9.945 -0.583 7.868 1.00 0.00 C ATOM 432 CG LYS A 30 9.813 0.702 8.665 1.00 0.00 C ATOM 433 CD LYS A 30 8.847 0.540 9.827 1.00 0.00 C ATOM 434 CE LYS A 30 8.396 1.888 10.369 1.00 0.00 C ATOM 435 NZ LYS A 30 9.531 2.666 10.940 1.00 0.00 N ATOM 0 H LYS A 30 7.893 -2.733 6.731 1.00 0.00 H new ATOM 0 HA LYS A 30 7.838 -0.628 7.438 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.032 -1.422 8.559 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.869 -0.549 7.290 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.791 0.999 9.043 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.467 1.503 8.012 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.978 -0.032 9.502 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.325 -0.032 10.622 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.928 2.462 9.569 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.638 1.735 11.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.182 3.578 11.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.962 2.130 11.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.243 2.835 10.201 1.00 0.00 H new ATOM 449 N ARG A 31 7.941 -0.071 4.773 1.00 0.00 N ATOM 450 CA ARG A 31 7.924 0.751 3.569 1.00 0.00 C ATOM 451 C ARG A 31 6.512 1.248 3.270 1.00 0.00 C ATOM 452 O ARG A 31 5.527 0.587 3.600 1.00 0.00 O ATOM 453 CB ARG A 31 8.461 -0.042 2.377 1.00 0.00 C ATOM 454 CG ARG A 31 7.920 -1.461 2.296 1.00 0.00 C ATOM 455 CD ARG A 31 8.218 -2.095 0.945 1.00 0.00 C ATOM 456 NE ARG A 31 9.636 -2.401 0.787 1.00 0.00 N ATOM 457 CZ ARG A 31 10.196 -2.708 -0.379 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.459 -2.750 -1.481 1.00 0.00 N ATOM 459 NH2 ARG A 31 11.495 -2.975 -0.444 1.00 0.00 N ATOM 0 H ARG A 31 7.190 -0.759 4.824 1.00 0.00 H new ATOM 0 HA ARG A 31 8.566 1.615 3.740 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.210 0.486 1.457 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.549 -0.080 2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.362 -2.066 3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.843 -1.451 2.465 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.635 -3.010 0.837 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.902 -1.420 0.150 1.00 0.00 H new ATOM 0 HE ARG A 31 10.230 -2.378 1.616 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.461 -2.547 -1.435 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.891 -2.986 -2.375 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.065 -2.945 0.401 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.923 -3.210 -1.339 1.00 0.00 H new ATOM 473 N THR A 32 6.422 2.415 2.642 1.00 0.00 N ATOM 474 CA THR A 32 5.133 3.002 2.300 1.00 0.00 C ATOM 475 C THR A 32 5.029 3.268 0.803 1.00 0.00 C ATOM 476 O THR A 32 5.938 3.843 0.200 1.00 0.00 O ATOM 477 CB THR A 32 4.894 4.318 3.063 1.00 0.00 C ATOM 478 OG1 THR A 32 6.115 5.063 3.148 1.00 0.00 O ATOM 479 CG2 THR A 32 4.361 4.045 4.461 1.00 0.00 C ATOM 0 H THR A 32 7.228 2.973 2.359 1.00 0.00 H new ATOM 0 HA THR A 32 4.370 2.280 2.591 1.00 0.00 H new ATOM 0 HB THR A 32 4.151 4.899 2.517 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.955 5.899 3.633 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.200 4.990 4.980 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.417 3.504 4.391 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.083 3.445 5.015 1.00 0.00 H new ATOM 487 N THR A 33 3.918 2.849 0.206 1.00 0.00 N ATOM 488 CA THR A 33 3.697 3.043 -1.221 1.00 0.00 C ATOM 489 C THR A 33 2.225 3.307 -1.519 1.00 0.00 C ATOM 490 O THR A 33 1.341 2.718 -0.897 1.00 0.00 O ATOM 491 CB THR A 33 4.161 1.819 -2.032 1.00 0.00 C ATOM 492 OG1 THR A 33 3.871 2.013 -3.421 1.00 0.00 O ATOM 493 CG2 THR A 33 3.479 0.552 -1.539 1.00 0.00 C ATOM 0 H THR A 33 3.157 2.373 0.689 1.00 0.00 H new ATOM 0 HA THR A 33 4.286 3.911 -1.517 1.00 0.00 H new ATOM 0 HB THR A 33 5.237 1.709 -1.897 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.668 1.149 -3.837 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.823 -0.299 -2.127 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.725 0.391 -0.490 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.399 0.655 -1.646 1.00 0.00 H new ATOM 501 N TRP A 34 1.970 4.195 -2.472 1.00 0.00 N ATOM 502 CA TRP A 34 0.604 4.536 -2.853 1.00 0.00 C ATOM 503 C TRP A 34 -0.029 3.417 -3.671 1.00 0.00 C ATOM 504 O TRP A 34 -1.252 3.285 -3.717 1.00 0.00 O ATOM 505 CB TRP A 34 0.586 5.842 -3.651 1.00 0.00 C ATOM 506 CG TRP A 34 1.400 6.932 -3.023 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.682 7.283 -3.336 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.987 7.814 -1.973 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.091 8.329 -2.545 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.069 8.674 -1.701 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.193 7.963 -1.239 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.005 9.666 -0.727 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.255 8.947 -0.270 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.838 9.789 -0.022 1.00 0.00 C ATOM 0 H TRP A 34 2.691 4.692 -2.995 1.00 0.00 H new ATOM 0 HA TRP A 34 0.021 4.667 -1.941 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.962 5.651 -4.656 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.444 6.182 -3.755 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.286 6.808 -4.095 1.00 0.00 H new ATOM 0 HE1 TRP A 34 4.007 8.776 -2.580 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.041 7.321 -1.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.846 10.316 -0.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.161 9.069 0.306 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.758 10.550 0.740 1.00 0.00 H new ATOM 525 N ASP A 35 0.810 2.613 -4.314 1.00 0.00 N ATOM 526 CA ASP A 35 0.331 1.503 -5.131 1.00 0.00 C ATOM 527 C ASP A 35 0.571 0.171 -4.428 1.00 0.00 C ATOM 528 O ASP A 35 1.036 0.132 -3.289 1.00 0.00 O ATOM 529 CB ASP A 35 1.024 1.510 -6.494 1.00 0.00 C ATOM 530 CG ASP A 35 2.529 1.666 -6.378 1.00 0.00 C ATOM 531 OD1 ASP A 35 3.158 0.848 -5.676 1.00 0.00 O ATOM 532 OD2 ASP A 35 3.075 2.608 -6.990 1.00 0.00 O ATOM 0 H ASP A 35 1.825 2.709 -4.286 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.742 1.626 -5.279 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.797 0.582 -7.018 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.623 2.324 -7.098 1.00 0.00 H new ATOM 537 N ARG A 36 0.251 -0.921 -5.118 1.00 0.00 N ATOM 538 CA ARG A 36 0.430 -2.256 -4.560 1.00 0.00 C ATOM 539 C ARG A 36 1.887 -2.698 -4.663 1.00 0.00 C ATOM 540 O ARG A 36 2.637 -2.252 -5.532 1.00 0.00 O ATOM 541 CB ARG A 36 -0.471 -3.258 -5.283 1.00 0.00 C ATOM 542 CG ARG A 36 -1.879 -2.741 -5.534 1.00 0.00 C ATOM 543 CD ARG A 36 -2.891 -3.875 -5.564 1.00 0.00 C ATOM 544 NE ARG A 36 -2.900 -4.568 -6.849 1.00 0.00 N ATOM 545 CZ ARG A 36 -3.422 -4.055 -7.956 1.00 0.00 C ATOM 546 NH1 ARG A 36 -3.974 -2.849 -7.937 1.00 0.00 N ATOM 547 NH2 ARG A 36 -3.392 -4.747 -9.089 1.00 0.00 N ATOM 0 H ARG A 36 -0.133 -0.906 -6.063 1.00 0.00 H new ATOM 0 HA ARG A 36 0.153 -2.223 -3.506 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.014 -3.522 -6.237 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.529 -4.173 -4.694 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.151 -2.030 -4.754 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.907 -2.202 -6.481 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.662 -4.586 -4.770 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.885 -3.479 -5.359 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.482 -5.497 -6.899 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.998 -2.313 -7.070 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.374 -2.458 -8.790 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.967 -5.674 -9.109 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.794 -4.351 -9.939 1.00 0.00 H new