USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ 146:sc= 0.0294 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0247 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0655 USER MOD Single : A 6 LYS NZ :NH3+ -106:sc= -0.864 (180deg=-3.02!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.23) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -150:sc= 1.25 (180deg=1.08) USER MOD Single : A 36 GLN : amide:sc= 0.036 K(o=0.036,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -14.615 7.206 11.840 1.00 0.00 N ATOM 2 CA THR A 1 -15.427 6.578 10.780 1.00 0.00 C ATOM 3 C THR A 1 -14.861 5.212 10.397 1.00 0.00 C ATOM 4 O THR A 1 -13.723 5.111 9.938 1.00 0.00 O ATOM 5 CB THR A 1 -15.472 7.473 9.525 1.00 0.00 C ATOM 6 OG1 THR A 1 -15.885 8.797 9.884 1.00 0.00 O ATOM 7 CG2 THR A 1 -16.430 6.907 8.487 1.00 0.00 C ATOM 0 H1 THR A 1 -14.603 8.237 11.703 1.00 0.00 H new ATOM 0 H2 THR A 1 -15.026 6.985 12.769 1.00 0.00 H new ATOM 0 H3 THR A 1 -13.643 6.839 11.796 1.00 0.00 H new ATOM 0 HA THR A 1 -16.436 6.452 11.172 1.00 0.00 H new ATOM 0 HB THR A 1 -14.471 7.505 9.094 1.00 0.00 H new ATOM 0 HG1 THR A 1 -15.910 9.361 9.083 1.00 0.00 H new ATOM 0 HG21 THR A 1 -16.443 7.557 7.612 1.00 0.00 H new ATOM 0 HG22 THR A 1 -16.101 5.910 8.194 1.00 0.00 H new ATOM 0 HG23 THR A 1 -17.433 6.848 8.911 1.00 0.00 H new ATOM 17 N TRP A 2 -15.652 4.166 10.592 1.00 0.00 N ATOM 18 CA TRP A 2 -15.253 2.820 10.207 1.00 0.00 C ATOM 19 C TRP A 2 -15.689 2.543 8.771 1.00 0.00 C ATOM 20 O TRP A 2 -16.611 3.182 8.267 1.00 0.00 O ATOM 21 CB TRP A 2 -15.859 1.796 11.169 1.00 0.00 C ATOM 22 CG TRP A 2 -15.316 0.413 10.972 1.00 0.00 C ATOM 23 CD1 TRP A 2 -15.865 -0.570 10.212 1.00 0.00 C ATOM 24 CD2 TRP A 2 -14.115 -0.132 11.531 1.00 0.00 C ATOM 25 NE1 TRP A 2 -15.086 -1.701 10.261 1.00 0.00 N ATOM 26 CE2 TRP A 2 -14.004 -1.456 11.066 1.00 0.00 C ATOM 27 CE3 TRP A 2 -13.122 0.369 12.378 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -12.941 -2.283 11.420 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -12.067 -0.453 12.728 1.00 0.00 C ATOM 30 CH2 TRP A 2 -11.985 -1.766 12.250 1.00 0.00 C ATOM 0 H TRP A 2 -16.578 4.225 11.016 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.168 2.736 10.261 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -15.668 2.112 12.195 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -16.941 1.778 11.037 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.782 -0.476 9.650 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.281 -2.578 9.778 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.178 1.380 12.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -12.874 -3.296 11.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.294 -0.076 13.381 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -11.149 -2.384 12.543 1.00 0.00 H new ATOM 41 N SER A 3 -15.002 1.607 8.118 1.00 0.00 N ATOM 42 CA SER A 3 -15.279 1.255 6.731 1.00 0.00 C ATOM 43 C SER A 3 -16.727 0.798 6.545 1.00 0.00 C ATOM 44 O SER A 3 -17.081 -0.337 6.867 1.00 0.00 O ATOM 45 CB SER A 3 -14.322 0.147 6.287 1.00 0.00 C ATOM 46 OG SER A 3 -12.972 0.521 6.512 1.00 0.00 O ATOM 0 H SER A 3 -14.240 1.074 8.537 1.00 0.00 H new ATOM 0 HA SER A 3 -15.130 2.143 6.117 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.545 -0.771 6.832 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.473 -0.066 5.229 1.00 0.00 H new ATOM 0 HG SER A 3 -12.379 -0.204 6.222 1.00 0.00 H new ATOM 52 N GLY A 4 -17.553 1.694 6.023 1.00 0.00 N ATOM 53 CA GLY A 4 -18.947 1.380 5.792 1.00 0.00 C ATOM 54 C GLY A 4 -19.440 1.916 4.465 1.00 0.00 C ATOM 55 O GLY A 4 -19.829 1.148 3.584 1.00 0.00 O ATOM 0 H GLY A 4 -17.279 2.639 5.754 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.084 0.299 5.819 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.550 1.798 6.598 1.00 0.00 H new ATOM 59 N THR A 5 -19.411 3.232 4.309 1.00 0.00 N ATOM 60 CA THR A 5 -19.850 3.859 3.073 1.00 0.00 C ATOM 61 C THR A 5 -18.789 3.707 1.989 1.00 0.00 C ATOM 62 O THR A 5 -19.043 3.136 0.927 1.00 0.00 O ATOM 63 CB THR A 5 -20.162 5.353 3.282 1.00 0.00 C ATOM 64 OG1 THR A 5 -19.044 6.010 3.897 1.00 0.00 O ATOM 65 CG2 THR A 5 -21.398 5.535 4.147 1.00 0.00 C ATOM 0 H THR A 5 -19.088 3.885 5.023 1.00 0.00 H new ATOM 0 HA THR A 5 -20.764 3.355 2.757 1.00 0.00 H new ATOM 0 HB THR A 5 -20.353 5.798 2.305 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.252 6.959 4.024 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.596 6.599 4.279 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.253 5.064 3.663 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.232 5.073 5.120 1.00 0.00 H new ATOM 73 N LYS A 6 -17.592 4.195 2.278 1.00 0.00 N ATOM 74 CA LYS A 6 -16.471 4.079 1.357 1.00 0.00 C ATOM 75 C LYS A 6 -15.601 2.891 1.734 1.00 0.00 C ATOM 76 O LYS A 6 -14.376 2.953 1.639 1.00 0.00 O ATOM 77 CB LYS A 6 -15.616 5.347 1.372 1.00 0.00 C ATOM 78 CG LYS A 6 -16.360 6.605 0.960 1.00 0.00 C ATOM 79 CD LYS A 6 -15.421 7.798 0.782 1.00 0.00 C ATOM 80 CE LYS A 6 -14.751 8.227 2.086 1.00 0.00 C ATOM 81 NZ LYS A 6 -13.604 7.355 2.467 1.00 0.00 N ATOM 0 H LYS A 6 -17.371 4.678 3.149 1.00 0.00 H new ATOM 0 HA LYS A 6 -16.877 3.936 0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -15.214 5.489 2.375 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.766 5.206 0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -16.892 6.421 0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -17.111 6.845 1.713 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.653 7.544 0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.983 8.638 0.374 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.402 9.255 1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -15.489 8.217 2.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.882 6.744 3.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.331 6.765 1.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.797 7.947 2.751 1.00 0.00 H new ATOM 95 N LYS A 7 -16.240 1.808 2.160 1.00 0.00 N ATOM 96 CA LYS A 7 -15.519 0.632 2.628 1.00 0.00 C ATOM 97 C LYS A 7 -14.678 0.014 1.515 1.00 0.00 C ATOM 98 O LYS A 7 -13.726 -0.717 1.785 1.00 0.00 O ATOM 99 CB LYS A 7 -16.488 -0.402 3.211 1.00 0.00 C ATOM 100 CG LYS A 7 -17.509 -0.934 2.223 1.00 0.00 C ATOM 101 CD LYS A 7 -18.468 -1.897 2.901 1.00 0.00 C ATOM 102 CE LYS A 7 -19.464 -2.490 1.921 1.00 0.00 C ATOM 103 NZ LYS A 7 -20.437 -3.383 2.600 1.00 0.00 N ATOM 0 H LYS A 7 -17.256 1.720 2.191 1.00 0.00 H new ATOM 0 HA LYS A 7 -14.840 0.953 3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -15.912 -1.239 3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -17.015 0.047 4.053 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -18.067 -0.105 1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -16.999 -1.439 1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -17.902 -2.700 3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -19.005 -1.376 3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -19.999 -1.686 1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -18.930 -3.050 1.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -21.101 -3.769 1.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -19.928 -4.164 3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -20.964 -2.842 3.315 1.00 0.00 H new ATOM 117 N ARG A 8 -15.027 0.313 0.270 1.00 0.00 N ATOM 118 CA ARG A 8 -14.238 -0.134 -0.866 1.00 0.00 C ATOM 119 C ARG A 8 -12.909 0.615 -0.897 1.00 0.00 C ATOM 120 O ARG A 8 -11.840 0.004 -0.885 1.00 0.00 O ATOM 121 CB ARG A 8 -15.002 0.089 -2.175 1.00 0.00 C ATOM 122 CG ARG A 8 -14.300 -0.480 -3.400 1.00 0.00 C ATOM 123 CD ARG A 8 -14.203 -1.994 -3.329 1.00 0.00 C ATOM 124 NE ARG A 8 -13.439 -2.556 -4.442 1.00 0.00 N ATOM 125 CZ ARG A 8 -13.072 -3.834 -4.515 1.00 0.00 C ATOM 126 NH1 ARG A 8 -13.428 -4.682 -3.558 1.00 0.00 N ATOM 127 NH2 ARG A 8 -12.353 -4.264 -5.544 1.00 0.00 N ATOM 0 H ARG A 8 -15.850 0.862 0.024 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.045 -1.202 -0.761 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -15.990 -0.364 -2.090 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -15.154 1.159 -2.319 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -14.843 -0.190 -4.300 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.300 -0.053 -3.480 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -13.734 -2.282 -2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.206 -2.420 -3.329 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.172 -1.934 -5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.983 -4.355 -2.767 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.147 -5.661 -3.614 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.080 -3.615 -6.282 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.073 -5.244 -5.597 1.00 0.00 H new ATOM 141 N ALA A 9 -12.989 1.942 -0.904 1.00 0.00 N ATOM 142 CA ALA A 9 -11.801 2.784 -0.936 1.00 0.00 C ATOM 143 C ALA A 9 -10.965 2.603 0.324 1.00 0.00 C ATOM 144 O ALA A 9 -9.742 2.553 0.255 1.00 0.00 O ATOM 145 CB ALA A 9 -12.186 4.244 -1.109 1.00 0.00 C ATOM 0 H ALA A 9 -13.869 2.458 -0.888 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.197 2.478 -1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.285 4.858 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.732 4.368 -2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.817 4.555 -0.276 1.00 0.00 H new ATOM 151 N GLN A 10 -11.631 2.481 1.469 1.00 0.00 N ATOM 152 CA GLN A 10 -10.942 2.314 2.746 1.00 0.00 C ATOM 153 C GLN A 10 -10.195 0.985 2.805 1.00 0.00 C ATOM 154 O GLN A 10 -9.231 0.837 3.558 1.00 0.00 O ATOM 155 CB GLN A 10 -11.933 2.399 3.909 1.00 0.00 C ATOM 156 CG GLN A 10 -12.598 3.757 4.059 1.00 0.00 C ATOM 157 CD GLN A 10 -11.599 4.884 4.232 1.00 0.00 C ATOM 158 OE1 GLN A 10 -11.185 5.519 3.261 1.00 0.00 O ATOM 159 NE2 GLN A 10 -11.196 5.131 5.466 1.00 0.00 N ATOM 0 H GLN A 10 -12.649 2.495 1.539 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.216 3.122 2.833 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.705 1.642 3.771 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.411 2.157 4.835 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.213 3.954 3.181 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -13.267 3.736 4.919 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -11.564 4.581 6.242 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.517 5.871 5.642 1.00 0.00 H new ATOM 168 N ARG A 11 -10.642 0.016 2.019 1.00 0.00 N ATOM 169 CA ARG A 11 -9.989 -1.274 1.964 1.00 0.00 C ATOM 170 C ARG A 11 -8.860 -1.257 0.941 1.00 0.00 C ATOM 171 O ARG A 11 -7.767 -1.758 1.201 1.00 0.00 O ATOM 172 CB ARG A 11 -11.016 -2.362 1.646 1.00 0.00 C ATOM 173 CG ARG A 11 -10.454 -3.542 0.882 1.00 0.00 C ATOM 174 CD ARG A 11 -11.368 -4.750 0.987 1.00 0.00 C ATOM 175 NE ARG A 11 -11.462 -5.232 2.366 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.515 -5.878 2.867 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.562 -6.160 2.101 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.517 -6.247 4.142 1.00 0.00 N ATOM 0 H ARG A 11 -11.456 0.104 1.411 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.548 -1.495 2.936 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.449 -2.721 2.580 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.828 -1.922 1.067 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.324 -3.271 -0.166 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.468 -3.794 1.271 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.362 -4.489 0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.993 -5.548 0.346 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.669 -5.062 2.985 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.566 -5.882 1.120 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.363 -6.655 2.494 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.714 -6.036 4.735 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.321 -6.741 4.529 1.00 0.00 H new ATOM 192 N ILE A 12 -9.119 -0.654 -0.213 1.00 0.00 N ATOM 193 CA ILE A 12 -8.104 -0.532 -1.251 1.00 0.00 C ATOM 194 C ILE A 12 -6.969 0.369 -0.771 1.00 0.00 C ATOM 195 O ILE A 12 -5.812 0.183 -1.146 1.00 0.00 O ATOM 196 CB ILE A 12 -8.705 0.019 -2.564 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.796 -0.927 -3.072 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.623 0.205 -3.624 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.509 -0.425 -4.308 1.00 0.00 C ATOM 0 H ILE A 12 -10.021 -0.243 -0.453 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.710 -1.527 -1.456 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.146 0.995 -2.361 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.350 -1.898 -3.289 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.528 -1.083 -2.279 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.072 0.594 -4.538 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.874 0.909 -3.260 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.149 -0.754 -3.832 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.268 -1.147 -4.609 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.985 0.531 -4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.789 -0.297 -5.116 1.00 0.00 H new ATOM 211 N LEU A 13 -7.316 1.328 0.082 1.00 0.00 N ATOM 212 CA LEU A 13 -6.344 2.220 0.702 1.00 0.00 C ATOM 213 C LEU A 13 -5.257 1.427 1.419 1.00 0.00 C ATOM 214 O LEU A 13 -4.085 1.798 1.386 1.00 0.00 O ATOM 215 CB LEU A 13 -7.054 3.153 1.689 1.00 0.00 C ATOM 216 CG LEU A 13 -6.165 4.161 2.422 1.00 0.00 C ATOM 217 CD1 LEU A 13 -5.558 5.153 1.446 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.966 4.885 3.492 1.00 0.00 C ATOM 0 H LEU A 13 -8.280 1.508 0.363 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.871 2.814 -0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.823 3.704 1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.564 2.541 2.433 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.351 3.619 2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.930 5.860 1.989 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.953 4.619 0.713 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.354 5.694 0.934 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.323 5.599 4.007 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.798 5.414 3.028 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.352 4.161 4.210 1.00 0.00 H new ATOM 230 N ILE A 14 -5.654 0.329 2.054 1.00 0.00 N ATOM 231 CA ILE A 14 -4.711 -0.546 2.738 1.00 0.00 C ATOM 232 C ILE A 14 -3.681 -1.085 1.754 1.00 0.00 C ATOM 233 O ILE A 14 -2.473 -1.002 1.983 1.00 0.00 O ATOM 234 CB ILE A 14 -5.430 -1.739 3.406 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.499 -1.248 4.386 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.424 -2.635 4.120 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.294 -2.367 5.019 1.00 0.00 C ATOM 0 H ILE A 14 -6.626 0.024 2.109 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.219 0.047 3.509 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.922 -2.321 2.627 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.020 -0.663 5.171 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.182 -0.579 3.862 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.947 -3.471 4.585 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.700 -3.016 3.399 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.905 -2.060 4.887 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.033 -1.947 5.702 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.801 -2.938 4.241 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.622 -3.024 5.571 1.00 0.00 H new ATOM 249 N PHE A 15 -4.177 -1.608 0.643 1.00 0.00 N ATOM 250 CA PHE A 15 -3.331 -2.234 -0.361 1.00 0.00 C ATOM 251 C PHE A 15 -2.495 -1.204 -1.104 1.00 0.00 C ATOM 252 O PHE A 15 -1.334 -1.452 -1.425 1.00 0.00 O ATOM 253 CB PHE A 15 -4.185 -3.024 -1.346 1.00 0.00 C ATOM 254 CG PHE A 15 -4.945 -4.143 -0.698 1.00 0.00 C ATOM 255 CD1 PHE A 15 -4.319 -5.339 -0.395 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.283 -3.993 -0.385 1.00 0.00 C ATOM 257 CE1 PHE A 15 -5.018 -6.365 0.209 1.00 0.00 C ATOM 258 CE2 PHE A 15 -6.987 -5.013 0.217 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.352 -6.202 0.516 1.00 0.00 C ATOM 0 H PHE A 15 -5.171 -1.611 0.413 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.649 -2.913 0.151 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.889 -2.348 -1.832 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.544 -3.432 -2.128 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.274 -5.471 -0.633 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.783 -3.064 -0.615 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.520 -7.295 0.441 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.033 -4.883 0.454 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.900 -7.003 0.990 1.00 0.00 H new ATOM 269 N LEU A 16 -3.084 -0.051 -1.384 1.00 0.00 N ATOM 270 CA LEU A 16 -2.363 1.014 -2.062 1.00 0.00 C ATOM 271 C LEU A 16 -1.266 1.547 -1.145 1.00 0.00 C ATOM 272 O LEU A 16 -0.205 1.959 -1.605 1.00 0.00 O ATOM 273 CB LEU A 16 -3.338 2.115 -2.539 1.00 0.00 C ATOM 274 CG LEU A 16 -3.651 3.256 -1.569 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.527 4.275 -1.564 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.960 3.919 -1.962 1.00 0.00 C ATOM 0 H LEU A 16 -4.053 0.170 -1.154 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.881 0.625 -2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.930 2.552 -3.451 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.279 1.636 -2.808 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.746 2.846 -0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.768 5.079 -0.868 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.600 3.793 -1.254 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.405 4.687 -2.566 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.179 4.731 -1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.877 4.318 -2.973 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.765 3.185 -1.927 1.00 0.00 H new ATOM 288 N LEU A 17 -1.520 1.508 0.157 1.00 0.00 N ATOM 289 CA LEU A 17 -0.515 1.881 1.143 1.00 0.00 C ATOM 290 C LEU A 17 0.627 0.868 1.097 1.00 0.00 C ATOM 291 O LEU A 17 1.802 1.239 1.097 1.00 0.00 O ATOM 292 CB LEU A 17 -1.149 1.932 2.542 1.00 0.00 C ATOM 293 CG LEU A 17 -0.437 2.806 3.585 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.330 2.995 4.800 1.00 0.00 C ATOM 295 CD2 LEU A 17 0.889 2.195 4.012 1.00 0.00 C ATOM 0 H LEU A 17 -2.415 1.221 0.555 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.119 2.871 0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.174 2.289 2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.204 0.915 2.929 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.232 3.773 3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.818 3.616 5.535 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.258 3.481 4.498 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.556 2.024 5.240 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.366 2.840 4.750 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.713 1.212 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.540 2.095 3.144 1.00 0.00 H new ATOM 307 N GLU A 18 0.268 -0.414 1.025 1.00 0.00 N ATOM 308 CA GLU A 18 1.256 -1.482 0.923 1.00 0.00 C ATOM 309 C GLU A 18 2.058 -1.352 -0.365 1.00 0.00 C ATOM 310 O GLU A 18 3.226 -1.723 -0.410 1.00 0.00 O ATOM 311 CB GLU A 18 0.594 -2.859 0.965 1.00 0.00 C ATOM 312 CG GLU A 18 -0.201 -3.126 2.230 1.00 0.00 C ATOM 313 CD GLU A 18 -0.618 -4.575 2.355 1.00 0.00 C ATOM 314 OE1 GLU A 18 -1.323 -5.080 1.459 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.246 -5.216 3.360 1.00 0.00 O ATOM 0 H GLU A 18 -0.700 -0.735 1.036 1.00 0.00 H new ATOM 0 HA GLU A 18 1.924 -1.387 1.779 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.068 -2.958 0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.364 -3.624 0.864 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.397 -2.847 3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.089 -2.493 2.238 1.00 0.00 H new ATOM 322 N PHE A 19 1.422 -0.824 -1.408 1.00 0.00 N ATOM 323 CA PHE A 19 2.094 -0.597 -2.681 1.00 0.00 C ATOM 324 C PHE A 19 3.308 0.299 -2.484 1.00 0.00 C ATOM 325 O PHE A 19 4.392 0.009 -2.986 1.00 0.00 O ATOM 326 CB PHE A 19 1.138 0.042 -3.693 1.00 0.00 C ATOM 327 CG PHE A 19 1.761 0.281 -5.040 1.00 0.00 C ATOM 328 CD1 PHE A 19 1.782 -0.723 -5.992 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.333 1.506 -5.349 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.360 -0.511 -7.228 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.913 1.723 -6.582 1.00 0.00 C ATOM 332 CZ PHE A 19 2.927 0.712 -7.522 1.00 0.00 C ATOM 0 H PHE A 19 0.441 -0.546 -1.395 1.00 0.00 H new ATOM 0 HA PHE A 19 2.420 -1.562 -3.069 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.267 -0.602 -3.814 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.780 0.991 -3.294 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.342 -1.683 -5.766 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.324 2.299 -4.616 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.368 -1.302 -7.964 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.355 2.681 -6.811 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.382 0.878 -8.487 1.00 0.00 H new ATOM 342 N LEU A 20 3.120 1.380 -1.738 1.00 0.00 N ATOM 343 CA LEU A 20 4.203 2.315 -1.465 1.00 0.00 C ATOM 344 C LEU A 20 5.299 1.657 -0.633 1.00 0.00 C ATOM 345 O LEU A 20 6.476 1.978 -0.782 1.00 0.00 O ATOM 346 CB LEU A 20 3.681 3.570 -0.752 1.00 0.00 C ATOM 347 CG LEU A 20 3.084 4.658 -1.657 1.00 0.00 C ATOM 348 CD1 LEU A 20 4.083 5.083 -2.723 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.789 4.187 -2.300 1.00 0.00 C ATOM 0 H LEU A 20 2.228 1.631 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 20 4.628 2.613 -2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.921 3.266 -0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.501 4.008 -0.183 1.00 0.00 H new ATOM 0 HG LEU A 20 2.858 5.522 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.638 5.854 -3.352 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.980 5.477 -2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.348 4.222 -3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.389 4.978 -2.935 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.984 3.301 -2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.064 3.945 -1.523 1.00 0.00 H new ATOM 361 N LEU A 21 4.914 0.734 0.237 1.00 0.00 N ATOM 362 CA LEU A 21 5.880 0.031 1.079 1.00 0.00 C ATOM 363 C LEU A 21 6.626 -1.015 0.266 1.00 0.00 C ATOM 364 O LEU A 21 7.820 -1.231 0.456 1.00 0.00 O ATOM 365 CB LEU A 21 5.171 -0.647 2.251 1.00 0.00 C ATOM 366 CG LEU A 21 4.236 0.255 3.050 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.514 -0.547 4.119 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.007 1.408 3.675 1.00 0.00 C ATOM 0 H LEU A 21 3.944 0.453 0.380 1.00 0.00 H new ATOM 0 HA LEU A 21 6.592 0.761 1.465 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.598 -1.492 1.869 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.925 -1.052 2.926 1.00 0.00 H new ATOM 0 HG LEU A 21 3.493 0.672 2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.850 0.110 4.681 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.929 -1.337 3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.244 -0.991 4.796 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.322 2.040 4.241 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.773 1.014 4.343 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.480 1.998 2.890 1.00 0.00 H new ATOM 380 N ASP A 22 5.904 -1.671 -0.625 1.00 0.00 N ATOM 381 CA ASP A 22 6.480 -2.696 -1.488 1.00 0.00 C ATOM 382 C ASP A 22 7.379 -2.078 -2.553 1.00 0.00 C ATOM 383 O ASP A 22 8.467 -2.580 -2.830 1.00 0.00 O ATOM 384 CB ASP A 22 5.369 -3.513 -2.151 1.00 0.00 C ATOM 385 CG ASP A 22 5.896 -4.481 -3.189 1.00 0.00 C ATOM 386 OD1 ASP A 22 6.537 -5.484 -2.805 1.00 0.00 O ATOM 387 OD2 ASP A 22 5.666 -4.244 -4.397 1.00 0.00 O ATOM 0 H ASP A 22 4.907 -1.512 -0.773 1.00 0.00 H new ATOM 0 HA ASP A 22 7.089 -3.354 -0.869 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.825 -4.067 -1.386 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.656 -2.835 -2.621 1.00 0.00 H new ATOM 392 N PHE A 23 6.916 -0.987 -3.149 1.00 0.00 N ATOM 393 CA PHE A 23 7.684 -0.293 -4.172 1.00 0.00 C ATOM 394 C PHE A 23 8.930 0.334 -3.554 1.00 0.00 C ATOM 395 O PHE A 23 10.035 0.198 -4.078 1.00 0.00 O ATOM 396 CB PHE A 23 6.824 0.781 -4.844 1.00 0.00 C ATOM 397 CG PHE A 23 7.447 1.371 -6.075 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.379 0.702 -7.285 1.00 0.00 C ATOM 399 CD2 PHE A 23 8.102 2.591 -6.023 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.952 1.238 -8.422 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.677 3.132 -7.156 1.00 0.00 C ATOM 402 CZ PHE A 23 8.603 2.454 -8.357 1.00 0.00 C ATOM 0 H PHE A 23 6.012 -0.564 -2.941 1.00 0.00 H new ATOM 0 HA PHE A 23 7.993 -1.013 -4.930 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.859 0.348 -5.108 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.630 1.579 -4.128 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.872 -0.250 -7.341 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.163 3.125 -5.086 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.891 0.707 -9.360 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.184 4.084 -7.103 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.054 2.874 -9.244 1.00 0.00 H new ATOM 412 N CYS A 24 8.739 1.003 -2.428 1.00 0.00 N ATOM 413 CA CYS A 24 9.840 1.591 -1.680 1.00 0.00 C ATOM 414 C CYS A 24 10.291 0.634 -0.584 1.00 0.00 C ATOM 415 O CYS A 24 10.485 1.029 0.567 1.00 0.00 O ATOM 416 CB CYS A 24 9.397 2.909 -1.063 1.00 0.00 C ATOM 417 SG CYS A 24 8.815 4.132 -2.260 1.00 0.00 S ATOM 0 H CYS A 24 7.822 1.153 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 24 10.674 1.775 -2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.600 2.711 -0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.231 3.333 -0.504 1.00 0.00 H new ATOM 0 HG CYS A 24 8.460 5.215 -1.636 1.00 0.00 H new ATOM 423 N THR A 25 10.446 -0.622 -0.958 1.00 0.00 N ATOM 424 CA THR A 25 10.775 -1.683 -0.016 1.00 0.00 C ATOM 425 C THR A 25 12.195 -1.523 0.525 1.00 0.00 C ATOM 426 O THR A 25 12.539 -2.060 1.579 1.00 0.00 O ATOM 427 CB THR A 25 10.604 -3.073 -0.673 1.00 0.00 C ATOM 428 OG1 THR A 25 10.595 -4.106 0.323 1.00 0.00 O ATOM 429 CG2 THR A 25 11.709 -3.349 -1.685 1.00 0.00 C ATOM 0 H THR A 25 10.348 -0.939 -1.923 1.00 0.00 H new ATOM 0 HA THR A 25 10.082 -1.607 0.822 1.00 0.00 H new ATOM 0 HB THR A 25 9.648 -3.070 -1.197 1.00 0.00 H new ATOM 0 HG1 THR A 25 10.484 -4.978 -0.111 1.00 0.00 H new ATOM 0 HG21 THR A 25 11.559 -4.334 -2.128 1.00 0.00 H new ATOM 0 HG22 THR A 25 11.683 -2.591 -2.468 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.677 -3.320 -1.184 1.00 0.00 H new ATOM 437 N GLY A 26 13.010 -0.774 -0.199 1.00 0.00 N ATOM 438 CA GLY A 26 14.357 -0.506 0.239 1.00 0.00 C ATOM 439 C GLY A 26 15.391 -1.181 -0.633 1.00 0.00 C ATOM 440 O GLY A 26 15.397 -2.406 -0.765 1.00 0.00 O ATOM 0 H GLY A 26 12.757 -0.345 -1.089 1.00 0.00 H new ATOM 0 HA2 GLY A 26 14.530 0.570 0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 26 14.476 -0.845 1.268 1.00 0.00 H new ATOM 444 N GLU A 27 16.270 -0.385 -1.226 1.00 0.00 N ATOM 445 CA GLU A 27 17.345 -0.914 -2.056 1.00 0.00 C ATOM 446 C GLU A 27 18.405 -1.564 -1.177 1.00 0.00 C ATOM 447 O GLU A 27 19.167 -2.423 -1.623 1.00 0.00 O ATOM 448 CB GLU A 27 17.967 0.201 -2.897 1.00 0.00 C ATOM 449 CG GLU A 27 16.978 0.882 -3.828 1.00 0.00 C ATOM 450 CD GLU A 27 17.626 1.957 -4.668 1.00 0.00 C ATOM 451 OE1 GLU A 27 18.166 1.632 -5.744 1.00 0.00 O ATOM 452 OE2 GLU A 27 17.606 3.135 -4.259 1.00 0.00 O ATOM 0 H GLU A 27 16.260 0.632 -1.148 1.00 0.00 H new ATOM 0 HA GLU A 27 16.932 -1.665 -2.730 1.00 0.00 H new ATOM 0 HB2 GLU A 27 18.401 0.948 -2.232 1.00 0.00 H new ATOM 0 HB3 GLU A 27 18.784 -0.213 -3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 27 16.526 0.136 -4.482 1.00 0.00 H new ATOM 0 HG3 GLU A 27 16.172 1.321 -3.240 1.00 0.00 H new ATOM 459 N ASP A 28 18.430 -1.148 0.084 1.00 0.00 N ATOM 460 CA ASP A 28 19.337 -1.716 1.075 1.00 0.00 C ATOM 461 C ASP A 28 18.842 -3.083 1.528 1.00 0.00 C ATOM 462 O ASP A 28 19.570 -3.843 2.164 1.00 0.00 O ATOM 463 CB ASP A 28 19.447 -0.786 2.283 1.00 0.00 C ATOM 464 CG ASP A 28 18.106 -0.537 2.943 1.00 0.00 C ATOM 465 OD1 ASP A 28 17.390 0.386 2.502 1.00 0.00 O ATOM 466 OD2 ASP A 28 17.760 -1.260 3.900 1.00 0.00 O ATOM 0 H ASP A 28 17.825 -0.411 0.447 1.00 0.00 H new ATOM 0 HA ASP A 28 20.319 -1.828 0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 28 20.132 -1.220 3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 28 19.876 0.165 1.968 1.00 0.00 H new ATOM 471 N SER A 29 17.595 -3.380 1.200 1.00 0.00 N ATOM 472 CA SER A 29 16.995 -4.657 1.534 1.00 0.00 C ATOM 473 C SER A 29 17.140 -5.621 0.361 1.00 0.00 C ATOM 474 O SER A 29 17.814 -5.310 -0.623 1.00 0.00 O ATOM 475 CB SER A 29 15.520 -4.448 1.879 1.00 0.00 C ATOM 476 OG SER A 29 15.374 -3.441 2.868 1.00 0.00 O ATOM 0 H SER A 29 16.975 -2.745 0.697 1.00 0.00 H new ATOM 0 HA SER A 29 17.503 -5.087 2.397 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.968 -4.167 0.982 1.00 0.00 H new ATOM 0 HB3 SER A 29 15.089 -5.383 2.238 1.00 0.00 H new ATOM 0 HG SER A 29 14.424 -3.320 3.074 1.00 0.00 H new ATOM 482 N VAL A 30 16.520 -6.786 0.463 1.00 0.00 N ATOM 483 CA VAL A 30 16.570 -7.766 -0.607 1.00 0.00 C ATOM 484 C VAL A 30 15.216 -8.460 -0.758 1.00 0.00 C ATOM 485 O VAL A 30 14.961 -9.522 -0.184 1.00 0.00 O ATOM 486 CB VAL A 30 17.711 -8.796 -0.389 1.00 0.00 C ATOM 487 CG1 VAL A 30 17.625 -9.452 0.983 1.00 0.00 C ATOM 488 CG2 VAL A 30 17.717 -9.844 -1.494 1.00 0.00 C ATOM 0 H VAL A 30 15.977 -7.075 1.276 1.00 0.00 H new ATOM 0 HA VAL A 30 16.791 -7.239 -1.535 1.00 0.00 H new ATOM 0 HB VAL A 30 18.654 -8.251 -0.431 1.00 0.00 H new ATOM 0 HG11 VAL A 30 18.441 -10.166 1.097 1.00 0.00 H new ATOM 0 HG12 VAL A 30 17.701 -8.688 1.757 1.00 0.00 H new ATOM 0 HG13 VAL A 30 16.672 -9.972 1.079 1.00 0.00 H new ATOM 0 HG21 VAL A 30 18.525 -10.554 -1.318 1.00 0.00 H new ATOM 0 HG22 VAL A 30 16.764 -10.373 -1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 30 17.866 -9.356 -2.457 1.00 0.00 H new ATOM 498 N ASP A 31 14.332 -7.814 -1.500 1.00 0.00 N ATOM 499 CA ASP A 31 13.020 -8.375 -1.802 1.00 0.00 C ATOM 500 C ASP A 31 13.152 -9.698 -2.549 1.00 0.00 C ATOM 501 O ASP A 31 13.599 -9.735 -3.697 1.00 0.00 O ATOM 502 CB ASP A 31 12.195 -7.387 -2.632 1.00 0.00 C ATOM 503 CG ASP A 31 10.870 -7.972 -3.078 1.00 0.00 C ATOM 504 OD1 ASP A 31 9.941 -8.052 -2.250 1.00 0.00 O ATOM 505 OD2 ASP A 31 10.750 -8.357 -4.258 1.00 0.00 O ATOM 0 H ASP A 31 14.498 -6.894 -1.908 1.00 0.00 H new ATOM 0 HA ASP A 31 12.508 -8.561 -0.858 1.00 0.00 H new ATOM 0 HB2 ASP A 31 12.012 -6.487 -2.045 1.00 0.00 H new ATOM 0 HB3 ASP A 31 12.769 -7.085 -3.508 1.00 0.00 H new ATOM 510 N GLY A 32 12.774 -10.779 -1.887 1.00 0.00 N ATOM 511 CA GLY A 32 12.863 -12.091 -2.490 1.00 0.00 C ATOM 512 C GLY A 32 12.297 -13.160 -1.582 1.00 0.00 C ATOM 513 O GLY A 32 12.963 -13.592 -0.640 1.00 0.00 O ATOM 0 H GLY A 32 12.405 -10.771 -0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 32 12.324 -12.094 -3.437 1.00 0.00 H new ATOM 0 HA3 GLY A 32 13.905 -12.319 -2.716 1.00 0.00 H new ATOM 517 N LYS A 33 11.062 -13.567 -1.862 1.00 0.00 N ATOM 518 CA LYS A 33 10.358 -14.570 -1.068 1.00 0.00 C ATOM 519 C LYS A 33 10.203 -14.122 0.379 1.00 0.00 C ATOM 520 O LYS A 33 10.770 -14.716 1.297 1.00 0.00 O ATOM 521 CB LYS A 33 11.061 -15.931 -1.143 1.00 0.00 C ATOM 522 CG LYS A 33 10.946 -16.600 -2.504 1.00 0.00 C ATOM 523 CD LYS A 33 9.497 -16.912 -2.847 1.00 0.00 C ATOM 524 CE LYS A 33 9.370 -17.559 -4.215 1.00 0.00 C ATOM 525 NZ LYS A 33 7.955 -17.870 -4.548 1.00 0.00 N ATOM 0 H LYS A 33 10.520 -13.209 -2.648 1.00 0.00 H new ATOM 0 HA LYS A 33 9.361 -14.681 -1.493 1.00 0.00 H new ATOM 0 HB2 LYS A 33 12.115 -15.800 -0.899 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.638 -16.591 -0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.371 -15.949 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 33 11.529 -17.521 -2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.079 -17.576 -2.090 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.911 -15.993 -2.823 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.784 -16.893 -4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.959 -18.476 -4.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.909 -18.310 -5.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.568 -18.525 -3.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.398 -16.992 -4.549 1.00 0.00 H new ATOM 539 N LYS A 34 9.433 -13.060 0.570 1.00 0.00 N ATOM 540 CA LYS A 34 9.128 -12.571 1.902 1.00 0.00 C ATOM 541 C LYS A 34 7.997 -13.392 2.500 1.00 0.00 C ATOM 542 O LYS A 34 8.015 -13.743 3.680 1.00 0.00 O ATOM 543 CB LYS A 34 8.724 -11.096 1.854 1.00 0.00 C ATOM 544 CG LYS A 34 9.736 -10.204 1.152 1.00 0.00 C ATOM 545 CD LYS A 34 9.328 -8.737 1.203 1.00 0.00 C ATOM 546 CE LYS A 34 7.951 -8.500 0.595 1.00 0.00 C ATOM 547 NZ LYS A 34 7.894 -8.884 -0.840 1.00 0.00 N ATOM 0 H LYS A 34 9.008 -12.521 -0.185 1.00 0.00 H new ATOM 0 HA LYS A 34 10.019 -12.668 2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.763 -11.009 1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.581 -10.735 2.872 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.713 -10.326 1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.838 -10.517 0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.329 -8.397 2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.066 -8.138 0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.208 -9.071 1.151 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.687 -7.447 0.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.199 -8.287 -1.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.831 -8.752 -1.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.612 -9.882 -0.921 1.00 0.00 H new ATOM 561 N ARG A 35 7.017 -13.703 1.663 1.00 0.00 N ATOM 562 CA ARG A 35 5.875 -14.491 2.082 1.00 0.00 C ATOM 563 C ARG A 35 6.099 -15.957 1.735 1.00 0.00 C ATOM 564 O ARG A 35 5.888 -16.380 0.596 1.00 0.00 O ATOM 565 CB ARG A 35 4.602 -13.976 1.404 1.00 0.00 C ATOM 566 CG ARG A 35 3.318 -14.510 2.016 1.00 0.00 C ATOM 567 CD ARG A 35 3.215 -14.131 3.484 1.00 0.00 C ATOM 568 NE ARG A 35 1.903 -14.433 4.048 1.00 0.00 N ATOM 569 CZ ARG A 35 1.596 -14.269 5.331 1.00 0.00 C ATOM 570 NH1 ARG A 35 2.517 -13.833 6.184 1.00 0.00 N ATOM 571 NH2 ARG A 35 0.370 -14.536 5.760 1.00 0.00 N ATOM 0 H ARG A 35 6.994 -13.418 0.684 1.00 0.00 H new ATOM 0 HA ARG A 35 5.758 -14.398 3.162 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.591 -12.887 1.454 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.630 -14.247 0.348 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.460 -14.113 1.473 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.286 -15.595 1.914 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.981 -14.663 4.048 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.419 -13.066 3.596 1.00 0.00 H new ATOM 0 HE ARG A 35 1.181 -14.790 3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.459 -13.624 5.854 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.282 -13.707 7.168 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.338 -14.868 5.105 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.135 -14.410 6.745 1.00 0.00 H new ATOM 585 N GLN A 36 6.543 -16.725 2.714 1.00 0.00 N ATOM 586 CA GLN A 36 6.835 -18.133 2.509 1.00 0.00 C ATOM 587 C GLN A 36 5.717 -18.992 3.085 1.00 0.00 C ATOM 588 O GLN A 36 5.827 -19.416 4.254 1.00 0.00 O ATOM 589 CB GLN A 36 8.170 -18.494 3.161 1.00 0.00 C ATOM 590 CG GLN A 36 9.342 -17.676 2.641 1.00 0.00 C ATOM 591 CD GLN A 36 10.640 -17.990 3.357 1.00 0.00 C ATOM 592 OE1 GLN A 36 10.857 -19.113 3.817 1.00 0.00 O ATOM 593 NE2 GLN A 36 11.511 -16.999 3.461 1.00 0.00 N ATOM 594 OXT GLN A 36 4.719 -19.223 2.373 1.00 0.00 O ATOM 0 H GLN A 36 6.710 -16.395 3.665 1.00 0.00 H new ATOM 0 HA GLN A 36 6.905 -18.325 1.438 1.00 0.00 H new ATOM 0 HB2 GLN A 36 8.089 -18.352 4.239 1.00 0.00 H new ATOM 0 HB3 GLN A 36 8.373 -19.552 2.993 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.466 -17.864 1.575 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.117 -16.615 2.754 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.292 -16.084 3.066 1.00 0.00 H new ATOM 0 HE22 GLN A 36 12.401 -17.150 3.936 1.00 0.00 H new TER 603 GLN A 36