USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 218 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 Set 1.1: A 27 HIS : no HE2:sc= 0.694 K(o=1.1,f=-5!) USER MOD Set 1.2: A 30 GLN : amide:sc= 0.405 X(o=1.1,f=0.67) USER MOD Set 2.1: A 26 ASN : amide:sc= -0.254 K(o=1.7,f=-14!) USER MOD Set 2.2: A 29 THR OG1 : rot -64:sc= 1.34 USER MOD Set 2.3: A 31 THR OG1 : rot 104:sc= 0.615 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= 0.482 (180deg=0.294) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 40:sc= 0.609 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0446 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 5.273 -0.366 -9.922 1.00 0.00 N ATOM 86 CA PRO A 9 6.596 -0.532 -10.531 1.00 0.00 C ATOM 87 C PRO A 9 7.726 -0.306 -9.533 1.00 0.00 C ATOM 88 O PRO A 9 7.658 0.594 -8.696 1.00 0.00 O ATOM 89 CB PRO A 9 6.622 0.542 -11.621 1.00 0.00 C ATOM 90 CG PRO A 9 5.662 1.581 -11.153 1.00 0.00 C ATOM 91 CD PRO A 9 4.585 0.843 -10.406 1.00 0.00 C ATOM 0 HA PRO A 9 6.748 -1.544 -10.907 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.623 0.955 -11.746 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.323 0.133 -12.586 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.157 2.307 -10.508 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.245 2.134 -11.994 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.188 1.437 -9.582 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.744 0.595 -11.054 1.00 0.00 H new ATOM 99 N TYR A 10 8.765 -1.128 -9.628 1.00 0.00 N ATOM 100 CA TYR A 10 9.910 -1.019 -8.731 1.00 0.00 C ATOM 101 C TYR A 10 10.254 0.443 -8.462 1.00 0.00 C ATOM 102 O TYR A 10 10.541 1.205 -9.384 1.00 0.00 O ATOM 103 CB TYR A 10 11.122 -1.737 -9.328 1.00 0.00 C ATOM 104 CG TYR A 10 12.417 -1.440 -8.607 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.742 -2.092 -7.424 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.316 -0.506 -9.108 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.925 -1.823 -6.762 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.501 -0.232 -8.453 1.00 0.00 C ATOM 109 CZ TYR A 10 14.801 -0.893 -7.280 1.00 0.00 C ATOM 110 OH TYR A 10 15.980 -0.622 -6.624 1.00 0.00 O ATOM 0 H TYR A 10 8.838 -1.877 -10.317 1.00 0.00 H new ATOM 0 HA TYR A 10 9.645 -1.492 -7.785 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.943 -2.812 -9.308 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.225 -1.450 -10.375 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.059 -2.821 -7.015 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.084 0.015 -10.025 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.162 -2.339 -5.843 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.189 0.496 -8.857 1.00 0.00 H new ATOM 0 HH TYR A 10 16.483 0.056 -7.122 1.00 0.00 H new ATOM 120 N GLY A 11 10.222 0.827 -7.190 1.00 0.00 N ATOM 121 CA GLY A 11 10.532 2.196 -6.820 1.00 0.00 C ATOM 122 C GLY A 11 9.348 2.910 -6.198 1.00 0.00 C ATOM 123 O GLY A 11 9.487 3.578 -5.173 1.00 0.00 O ATOM 0 H GLY A 11 9.987 0.215 -6.409 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.365 2.200 -6.117 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.859 2.743 -7.704 1.00 0.00 H new ATOM 127 N TRP A 12 8.183 2.772 -6.818 1.00 0.00 N ATOM 128 CA TRP A 12 6.970 3.411 -6.319 1.00 0.00 C ATOM 129 C TRP A 12 6.311 2.561 -5.239 1.00 0.00 C ATOM 130 O TRP A 12 6.532 1.352 -5.168 1.00 0.00 O ATOM 131 CB TRP A 12 5.988 3.653 -7.466 1.00 0.00 C ATOM 132 CG TRP A 12 6.448 4.703 -8.431 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.207 4.511 -9.550 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.181 6.108 -8.362 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.428 5.712 -10.181 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.808 6.707 -9.472 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.471 6.917 -7.471 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.746 8.077 -9.712 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.411 8.277 -7.710 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.044 8.846 -8.823 1.00 0.00 C ATOM 0 H TRP A 12 8.051 2.223 -7.668 1.00 0.00 H new ATOM 0 HA TRP A 12 7.248 4.369 -5.880 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.832 2.718 -8.005 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.023 3.947 -7.053 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.579 3.556 -9.889 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.966 5.841 -11.038 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.978 6.487 -6.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.234 8.517 -10.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.867 8.912 -7.027 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.977 9.912 -8.983 1.00 0.00 H new ATOM 151 N GLU A 13 5.502 3.199 -4.400 1.00 0.00 N ATOM 152 CA GLU A 13 4.811 2.499 -3.324 1.00 0.00 C ATOM 153 C GLU A 13 3.568 3.267 -2.884 1.00 0.00 C ATOM 154 O GLU A 13 3.640 4.453 -2.562 1.00 0.00 O ATOM 155 CB GLU A 13 5.749 2.300 -2.131 1.00 0.00 C ATOM 156 CG GLU A 13 5.143 1.471 -1.012 1.00 0.00 C ATOM 157 CD GLU A 13 5.380 -0.016 -1.193 1.00 0.00 C ATOM 158 OE1 GLU A 13 4.724 -0.620 -2.066 1.00 0.00 O ATOM 159 OE2 GLU A 13 6.223 -0.575 -0.460 1.00 0.00 O ATOM 0 H GLU A 13 5.309 4.200 -4.445 1.00 0.00 H new ATOM 0 HA GLU A 13 4.500 1.524 -3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.663 1.817 -2.475 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.033 3.276 -1.736 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.566 1.789 -0.059 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.071 1.661 -0.964 1.00 0.00 H new ATOM 166 N GLU A 14 2.429 2.582 -2.875 1.00 0.00 N ATOM 167 CA GLU A 14 1.169 3.201 -2.477 1.00 0.00 C ATOM 168 C GLU A 14 1.092 3.350 -0.961 1.00 0.00 C ATOM 169 O GLU A 14 1.025 2.361 -0.231 1.00 0.00 O ATOM 170 CB GLU A 14 -0.013 2.370 -2.980 1.00 0.00 C ATOM 171 CG GLU A 14 -0.498 2.775 -4.362 1.00 0.00 C ATOM 172 CD GLU A 14 -1.559 1.838 -4.905 1.00 0.00 C ATOM 173 OE1 GLU A 14 -1.634 0.686 -4.427 1.00 0.00 O ATOM 174 OE2 GLU A 14 -2.313 2.255 -5.809 1.00 0.00 O ATOM 0 H GLU A 14 2.352 1.600 -3.138 1.00 0.00 H new ATOM 0 HA GLU A 14 1.123 4.194 -2.925 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.275 1.319 -2.999 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.838 2.462 -2.273 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.900 3.787 -4.320 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.348 2.796 -5.048 1.00 0.00 H new ATOM 181 N ALA A 15 1.103 4.594 -0.494 1.00 0.00 N ATOM 182 CA ALA A 15 1.033 4.875 0.935 1.00 0.00 C ATOM 183 C ALA A 15 -0.158 5.769 1.261 1.00 0.00 C ATOM 184 O ALA A 15 -0.407 6.762 0.578 1.00 0.00 O ATOM 185 CB ALA A 15 2.326 5.520 1.410 1.00 0.00 C ATOM 0 H ALA A 15 1.160 5.424 -1.085 1.00 0.00 H new ATOM 0 HA ALA A 15 0.898 3.929 1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.260 5.724 2.479 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.160 4.845 1.221 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.486 6.454 0.871 1.00 0.00 H new ATOM 191 N TYR A 16 -0.892 5.410 2.309 1.00 0.00 N ATOM 192 CA TYR A 16 -2.060 6.179 2.724 1.00 0.00 C ATOM 193 C TYR A 16 -1.773 6.958 4.003 1.00 0.00 C ATOM 194 O TYR A 16 -0.907 6.581 4.794 1.00 0.00 O ATOM 195 CB TYR A 16 -3.258 5.252 2.936 1.00 0.00 C ATOM 196 CG TYR A 16 -3.571 4.383 1.738 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.669 3.422 1.297 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.769 4.523 1.048 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.950 2.627 0.203 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.059 3.731 -0.046 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.147 2.785 -0.465 1.00 0.00 C ATOM 202 OH TYR A 16 -4.431 1.994 -1.554 1.00 0.00 O ATOM 0 H TYR A 16 -0.699 4.592 2.886 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.295 6.890 1.932 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.064 4.613 3.797 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.134 5.854 3.177 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.732 3.295 1.819 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.485 5.263 1.372 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.237 1.886 -0.128 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.995 3.852 -0.571 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.313 2.231 -1.909 1.00 0.00 H new ATOM 212 N THR A 17 -2.507 8.048 4.202 1.00 0.00 N ATOM 213 CA THR A 17 -2.332 8.882 5.384 1.00 0.00 C ATOM 214 C THR A 17 -3.210 8.398 6.533 1.00 0.00 C ATOM 215 O THR A 17 -4.154 7.637 6.327 1.00 0.00 O ATOM 216 CB THR A 17 -2.664 10.356 5.086 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.079 10.520 4.937 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.958 10.825 3.823 1.00 0.00 C ATOM 0 H THR A 17 -3.229 8.374 3.559 1.00 0.00 H new ATOM 0 HA THR A 17 -1.284 8.805 5.673 1.00 0.00 H new ATOM 0 HB THR A 17 -2.316 10.960 5.924 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.281 11.460 4.749 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.208 11.869 3.633 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.880 10.727 3.951 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.280 10.215 2.979 1.00 0.00 H new ATOM 226 N ALA A 18 -2.892 8.845 7.744 1.00 0.00 N ATOM 227 CA ALA A 18 -3.653 8.459 8.925 1.00 0.00 C ATOM 228 C ALA A 18 -5.150 8.648 8.699 1.00 0.00 C ATOM 229 O ALA A 18 -5.971 7.967 9.314 1.00 0.00 O ATOM 230 CB ALA A 18 -3.195 9.261 10.134 1.00 0.00 C ATOM 0 H ALA A 18 -2.112 9.475 7.932 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.471 7.401 9.114 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.772 8.962 11.009 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.137 9.073 10.316 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.347 10.324 9.945 1.00 0.00 H new ATOM 236 N ASP A 19 -5.497 9.576 7.814 1.00 0.00 N ATOM 237 CA ASP A 19 -6.895 9.854 7.507 1.00 0.00 C ATOM 238 C ASP A 19 -7.478 8.774 6.601 1.00 0.00 C ATOM 239 O ASP A 19 -8.563 8.254 6.856 1.00 0.00 O ATOM 240 CB ASP A 19 -7.031 11.224 6.842 1.00 0.00 C ATOM 241 CG ASP A 19 -8.472 11.688 6.759 1.00 0.00 C ATOM 242 OD1 ASP A 19 -9.265 11.321 7.651 1.00 0.00 O ATOM 243 OD2 ASP A 19 -8.807 12.417 5.801 1.00 0.00 O ATOM 0 H ASP A 19 -4.830 10.148 7.297 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.453 9.857 8.443 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.449 11.956 7.402 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.608 11.181 5.838 1.00 0.00 H new ATOM 248 N GLY A 20 -6.749 8.443 5.539 1.00 0.00 N ATOM 249 CA GLY A 20 -7.210 7.428 4.610 1.00 0.00 C ATOM 250 C GLY A 20 -6.788 7.715 3.182 1.00 0.00 C ATOM 251 O GLY A 20 -6.708 6.805 2.357 1.00 0.00 O ATOM 0 H GLY A 20 -5.848 8.860 5.306 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.818 6.457 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.297 7.362 4.658 1.00 0.00 H new ATOM 255 N ILE A 21 -6.520 8.983 2.890 1.00 0.00 N ATOM 256 CA ILE A 21 -6.105 9.387 1.552 1.00 0.00 C ATOM 257 C ILE A 21 -4.986 8.492 1.030 1.00 0.00 C ATOM 258 O ILE A 21 -4.245 7.889 1.806 1.00 0.00 O ATOM 259 CB ILE A 21 -5.630 10.851 1.528 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.788 11.792 1.864 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.040 11.194 0.168 1.00 0.00 C ATOM 262 CD1 ILE A 21 -7.891 11.787 0.829 1.00 0.00 C ATOM 0 H ILE A 21 -6.583 9.748 3.561 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.978 9.287 0.907 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.853 10.977 2.282 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.206 11.510 2.830 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.403 12.806 1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.709 12.232 0.167 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.191 10.542 -0.035 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.798 11.054 -0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.678 12.477 1.133 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.487 12.099 -0.134 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.303 10.782 0.742 1.00 0.00 H new ATOM 274 N LYS A 22 -4.869 8.411 -0.291 1.00 0.00 N ATOM 275 CA LYS A 22 -3.838 7.593 -0.920 1.00 0.00 C ATOM 276 C LYS A 22 -2.951 8.438 -1.828 1.00 0.00 C ATOM 277 O LYS A 22 -3.444 9.227 -2.634 1.00 0.00 O ATOM 278 CB LYS A 22 -4.478 6.459 -1.725 1.00 0.00 C ATOM 279 CG LYS A 22 -3.469 5.559 -2.416 1.00 0.00 C ATOM 280 CD LYS A 22 -3.140 6.061 -3.813 1.00 0.00 C ATOM 281 CE LYS A 22 -4.248 5.728 -4.800 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.272 4.279 -5.140 1.00 0.00 N ATOM 0 H LYS A 22 -5.476 8.902 -0.947 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.218 7.166 -0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.095 5.855 -1.059 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.143 6.887 -2.475 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.557 5.510 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.865 4.545 -2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.987 7.140 -3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.205 5.615 -4.150 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.210 6.018 -4.377 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.111 6.312 -5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.828 4.135 -6.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.300 3.942 -5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.705 3.746 -4.359 1.00 0.00 H new ATOM 296 N TYR A 23 -1.641 8.266 -1.693 1.00 0.00 N ATOM 297 CA TYR A 23 -0.685 9.014 -2.502 1.00 0.00 C ATOM 298 C TYR A 23 0.448 8.112 -2.979 1.00 0.00 C ATOM 299 O TYR A 23 0.691 7.046 -2.412 1.00 0.00 O ATOM 300 CB TYR A 23 -0.115 10.186 -1.701 1.00 0.00 C ATOM 301 CG TYR A 23 0.706 9.761 -0.505 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.093 9.361 0.676 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.094 9.759 -0.556 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.839 8.972 1.772 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.848 9.370 0.534 1.00 0.00 C ATOM 306 CZ TYR A 23 2.216 8.978 1.696 1.00 0.00 C ATOM 307 OH TYR A 23 2.964 8.591 2.784 1.00 0.00 O ATOM 0 H TYR A 23 -1.217 7.616 -1.032 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.210 9.400 -3.376 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.505 10.796 -2.358 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.937 10.816 -1.361 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.985 9.354 0.738 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.592 10.067 -1.463 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.347 8.665 2.683 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.926 9.373 0.477 1.00 0.00 H new ATOM 0 HH TYR A 23 3.917 8.652 2.564 1.00 0.00 H new ATOM 317 N PHE A 24 1.140 8.546 -4.027 1.00 0.00 N ATOM 318 CA PHE A 24 2.249 7.779 -4.583 1.00 0.00 C ATOM 319 C PHE A 24 3.588 8.410 -4.212 1.00 0.00 C ATOM 320 O PHE A 24 3.772 9.620 -4.340 1.00 0.00 O ATOM 321 CB PHE A 24 2.120 7.686 -6.105 1.00 0.00 C ATOM 322 CG PHE A 24 0.877 6.977 -6.560 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.371 7.548 -6.368 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.956 5.740 -7.179 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.517 6.897 -6.785 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.187 5.085 -7.598 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.425 5.665 -7.401 1.00 0.00 C ATOM 0 H PHE A 24 0.952 9.425 -4.509 1.00 0.00 H new ATOM 0 HA PHE A 24 2.212 6.775 -4.160 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.129 8.692 -6.524 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.991 7.167 -6.504 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.449 8.512 -5.887 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.922 5.282 -7.336 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.484 7.352 -6.629 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.112 4.121 -8.079 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.319 5.156 -7.728 1.00 0.00 H new ATOM 337 N ILE A 25 4.518 7.581 -3.751 1.00 0.00 N ATOM 338 CA ILE A 25 5.840 8.057 -3.362 1.00 0.00 C ATOM 339 C ILE A 25 6.938 7.219 -4.007 1.00 0.00 C ATOM 340 O ILE A 25 6.928 5.991 -3.919 1.00 0.00 O ATOM 341 CB ILE A 25 6.020 8.029 -1.832 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.290 8.783 -1.433 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.069 6.594 -1.330 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.344 9.141 0.036 1.00 0.00 C ATOM 0 H ILE A 25 4.381 6.577 -3.638 1.00 0.00 H new ATOM 0 HA ILE A 25 5.920 9.087 -3.711 1.00 0.00 H new ATOM 0 HB ILE A 25 5.166 8.525 -1.371 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.158 8.173 -1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.362 9.696 -2.024 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.197 6.591 -0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.139 6.087 -1.587 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.907 6.074 -1.795 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.271 9.674 0.247 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.495 9.777 0.287 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.304 8.231 0.634 1.00 0.00 H new ATOM 356 N ASN A 26 7.885 7.891 -4.653 1.00 0.00 N ATOM 357 CA ASN A 26 8.992 7.208 -5.312 1.00 0.00 C ATOM 358 C ASN A 26 10.256 7.272 -4.460 1.00 0.00 C ATOM 359 O ASN A 26 10.966 8.278 -4.457 1.00 0.00 O ATOM 360 CB ASN A 26 9.257 7.829 -6.685 1.00 0.00 C ATOM 361 CG ASN A 26 10.436 7.188 -7.392 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.584 7.347 -6.978 1.00 0.00 O ATOM 363 ND2 ASN A 26 10.155 6.458 -8.466 1.00 0.00 N ATOM 0 H ASN A 26 7.908 8.907 -4.734 1.00 0.00 H new ATOM 0 HA ASN A 26 8.715 6.162 -5.441 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.366 7.727 -7.305 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.444 8.897 -6.568 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.906 6.002 -8.983 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.188 6.354 -8.773 1.00 0.00 H new ATOM 370 N HIS A 27 10.531 6.191 -3.737 1.00 0.00 N ATOM 371 CA HIS A 27 11.710 6.123 -2.881 1.00 0.00 C ATOM 372 C HIS A 27 12.981 6.376 -3.686 1.00 0.00 C ATOM 373 O HIS A 27 13.855 7.134 -3.265 1.00 0.00 O ATOM 374 CB HIS A 27 11.790 4.760 -2.194 1.00 0.00 C ATOM 375 CG HIS A 27 11.015 4.687 -0.914 1.00 0.00 C ATOM 376 ND1 HIS A 27 11.149 5.611 0.100 1.00 0.00 N ATOM 377 CD2 HIS A 27 10.091 3.794 -0.488 1.00 0.00 C ATOM 378 CE1 HIS A 27 10.342 5.289 1.096 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.689 4.190 0.763 1.00 0.00 N ATOM 0 H HIS A 27 9.954 5.350 -3.727 1.00 0.00 H new ATOM 0 HA HIS A 27 11.622 6.899 -2.121 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.420 3.996 -2.877 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.835 4.526 -1.990 1.00 0.00 H new ATOM 0 HD1 HIS A 27 11.773 6.417 0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.736 2.931 -1.031 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.235 5.832 2.024 1.00 0.00 H new ATOM 387 N VAL A 28 13.078 5.734 -4.846 1.00 0.00 N ATOM 388 CA VAL A 28 14.242 5.889 -5.711 1.00 0.00 C ATOM 389 C VAL A 28 14.652 7.354 -5.822 1.00 0.00 C ATOM 390 O VAL A 28 15.837 7.672 -5.930 1.00 0.00 O ATOM 391 CB VAL A 28 13.972 5.334 -7.122 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.210 5.468 -7.995 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.517 3.885 -7.045 1.00 0.00 C ATOM 0 H VAL A 28 12.365 5.102 -5.209 1.00 0.00 H new ATOM 0 HA VAL A 28 15.053 5.321 -5.255 1.00 0.00 H new ATOM 0 HB VAL A 28 13.172 5.918 -7.577 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.000 5.071 -8.988 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.486 6.519 -8.076 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.033 4.910 -7.548 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.331 3.508 -8.051 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.293 3.285 -6.571 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.601 3.822 -6.458 1.00 0.00 H new ATOM 403 N THR A 29 13.665 8.243 -5.796 1.00 0.00 N ATOM 404 CA THR A 29 13.922 9.674 -5.895 1.00 0.00 C ATOM 405 C THR A 29 13.214 10.438 -4.782 1.00 0.00 C ATOM 406 O THR A 29 13.034 11.653 -4.869 1.00 0.00 O ATOM 407 CB THR A 29 13.467 10.234 -7.256 1.00 0.00 C ATOM 408 OG1 THR A 29 12.138 9.790 -7.549 1.00 0.00 O ATOM 409 CG2 THR A 29 14.410 9.793 -8.365 1.00 0.00 C ATOM 0 H THR A 29 12.679 7.997 -5.707 1.00 0.00 H new ATOM 0 HA THR A 29 14.999 9.809 -5.797 1.00 0.00 H new ATOM 0 HB THR A 29 13.482 11.322 -7.199 1.00 0.00 H new ATOM 0 HG1 THR A 29 12.133 8.815 -7.648 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.068 10.201 -9.317 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.415 10.157 -8.154 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.423 8.704 -8.420 1.00 0.00 H new ATOM 417 N GLN A 30 12.815 9.719 -3.738 1.00 0.00 N ATOM 418 CA GLN A 30 12.127 10.331 -2.607 1.00 0.00 C ATOM 419 C GLN A 30 11.185 11.436 -3.077 1.00 0.00 C ATOM 420 O GLN A 30 11.169 12.533 -2.517 1.00 0.00 O ATOM 421 CB GLN A 30 13.140 10.898 -1.612 1.00 0.00 C ATOM 422 CG GLN A 30 14.047 9.842 -0.999 1.00 0.00 C ATOM 423 CD GLN A 30 13.303 8.902 -0.071 1.00 0.00 C ATOM 424 OE1 GLN A 30 13.081 7.736 -0.397 1.00 0.00 O ATOM 425 NE2 GLN A 30 12.915 9.406 1.095 1.00 0.00 N ATOM 0 H GLN A 30 12.956 8.713 -3.652 1.00 0.00 H new ATOM 0 HA GLN A 30 11.536 9.560 -2.113 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.754 11.644 -2.117 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.604 11.413 -0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 30 14.516 9.264 -1.796 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.848 10.333 -0.447 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.120 10.379 1.324 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.412 8.821 1.761 1.00 0.00 H new ATOM 434 N THR A 31 10.401 11.139 -4.108 1.00 0.00 N ATOM 435 CA THR A 31 9.458 12.107 -4.654 1.00 0.00 C ATOM 436 C THR A 31 8.028 11.770 -4.249 1.00 0.00 C ATOM 437 O THR A 31 7.596 10.621 -4.352 1.00 0.00 O ATOM 438 CB THR A 31 9.543 12.169 -6.191 1.00 0.00 C ATOM 439 OG1 THR A 31 10.911 12.251 -6.603 1.00 0.00 O ATOM 440 CG2 THR A 31 8.773 13.366 -6.727 1.00 0.00 C ATOM 0 H THR A 31 10.400 10.236 -4.582 1.00 0.00 H new ATOM 0 HA THR A 31 9.730 13.079 -4.243 1.00 0.00 H new ATOM 0 HB THR A 31 9.097 11.260 -6.595 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.203 11.380 -6.943 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.847 13.389 -7.814 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.726 13.285 -6.436 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.194 14.283 -6.315 1.00 0.00 H new ATOM 448 N THR A 32 7.295 12.778 -3.787 1.00 0.00 N ATOM 449 CA THR A 32 5.912 12.588 -3.365 1.00 0.00 C ATOM 450 C THR A 32 4.943 13.220 -4.358 1.00 0.00 C ATOM 451 O THR A 32 4.927 14.438 -4.535 1.00 0.00 O ATOM 452 CB THR A 32 5.664 13.189 -1.969 1.00 0.00 C ATOM 453 OG1 THR A 32 5.942 14.594 -1.983 1.00 0.00 O ATOM 454 CG2 THR A 32 6.531 12.506 -0.923 1.00 0.00 C ATOM 0 H THR A 32 7.636 13.735 -3.695 1.00 0.00 H new ATOM 0 HA THR A 32 5.738 11.513 -3.326 1.00 0.00 H new ATOM 0 HB THR A 32 4.617 13.029 -1.711 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.612 14.984 -2.819 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.338 12.948 0.055 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.295 11.442 -0.893 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.582 12.638 -1.179 1.00 0.00 H new ATOM 462 N SER A 33 4.136 12.384 -5.004 1.00 0.00 N ATOM 463 CA SER A 33 3.165 12.861 -5.982 1.00 0.00 C ATOM 464 C SER A 33 1.905 12.001 -5.959 1.00 0.00 C ATOM 465 O SER A 33 1.905 10.894 -5.421 1.00 0.00 O ATOM 466 CB SER A 33 3.777 12.853 -7.384 1.00 0.00 C ATOM 467 OG SER A 33 5.068 13.438 -7.381 1.00 0.00 O ATOM 0 H SER A 33 4.135 11.373 -4.868 1.00 0.00 H new ATOM 0 HA SER A 33 2.891 13.883 -5.719 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.840 11.829 -7.751 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.129 13.398 -8.070 1.00 0.00 H new ATOM 0 HG SER A 33 5.438 13.419 -8.288 1.00 0.00 H new ATOM 473 N TRP A 34 0.833 12.520 -6.548 1.00 0.00 N ATOM 474 CA TRP A 34 -0.435 11.801 -6.596 1.00 0.00 C ATOM 475 C TRP A 34 -0.814 11.462 -8.033 1.00 0.00 C ATOM 476 O TRP A 34 -1.410 12.278 -8.736 1.00 0.00 O ATOM 477 CB TRP A 34 -1.542 12.633 -5.946 1.00 0.00 C ATOM 478 CG TRP A 34 -1.045 13.534 -4.856 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.212 14.607 -4.996 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.349 13.438 -3.460 1.00 0.00 C ATOM 481 NE1 TRP A 34 0.020 15.184 -3.771 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.667 14.487 -2.812 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.132 12.570 -2.694 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.744 14.687 -1.437 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.208 12.771 -1.329 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.519 13.823 -0.712 1.00 0.00 C ATOM 0 H TRP A 34 0.817 13.435 -6.998 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.317 10.870 -6.042 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.031 13.236 -6.711 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.298 11.963 -5.537 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.203 14.951 -5.932 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.609 16.000 -3.603 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.668 11.757 -3.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.211 15.496 -0.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.809 12.105 -0.727 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.601 13.955 0.357 1.00 0.00 H new ATOM 497 N ILE A 35 -0.466 10.254 -8.463 1.00 0.00 N ATOM 498 CA ILE A 35 -0.772 9.808 -9.817 1.00 0.00 C ATOM 499 C ILE A 35 -0.760 8.286 -9.910 1.00 0.00 C ATOM 500 O ILE A 35 -0.384 7.598 -8.961 1.00 0.00 O ATOM 501 CB ILE A 35 0.228 10.382 -10.838 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.644 10.370 -10.260 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.175 11.793 -11.238 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.728 10.456 -11.312 1.00 0.00 C ATOM 0 H ILE A 35 0.028 9.567 -7.894 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.771 10.176 -10.053 1.00 0.00 H new ATOM 0 HB ILE A 35 0.215 9.755 -11.729 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.753 11.206 -9.569 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.783 9.457 -9.680 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.541 12.185 -11.960 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.169 11.774 -11.686 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.187 12.432 -10.355 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.705 10.442 -10.829 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.646 9.606 -11.989 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.615 11.382 -11.876 1.00 0.00 H new ATOM 516 N HIS A 36 -1.172 7.766 -11.062 1.00 0.00 N ATOM 517 CA HIS A 36 -1.206 6.324 -11.281 1.00 0.00 C ATOM 518 C HIS A 36 -0.253 5.923 -12.403 1.00 0.00 C ATOM 519 O HIS A 36 -0.631 5.843 -13.573 1.00 0.00 O ATOM 520 CB HIS A 36 -2.627 5.872 -11.616 1.00 0.00 C ATOM 521 CG HIS A 36 -2.930 4.472 -11.177 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.393 3.359 -11.789 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.716 4.008 -10.178 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.839 2.271 -11.187 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.643 2.637 -10.205 1.00 0.00 N ATOM 0 H HIS A 36 -1.487 8.321 -11.858 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.884 5.833 -10.362 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.336 6.553 -11.146 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.779 5.947 -12.693 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -4.293 4.605 -9.488 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.589 1.255 -11.453 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -4.130 2.004 -9.570 1.00 0.00 H new ATOM 533 N PRO A 37 1.012 5.664 -12.042 1.00 0.00 N ATOM 534 CA PRO A 37 2.045 5.267 -13.004 1.00 0.00 C ATOM 535 C PRO A 37 1.812 3.865 -13.557 1.00 0.00 C ATOM 536 O PRO A 37 2.581 3.379 -14.387 1.00 0.00 O ATOM 537 CB PRO A 37 3.333 5.309 -12.179 1.00 0.00 C ATOM 538 CG PRO A 37 2.890 5.100 -10.772 1.00 0.00 C ATOM 539 CD PRO A 37 1.533 5.739 -10.667 1.00 0.00 C ATOM 0 HA PRO A 37 2.061 5.919 -13.878 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.030 4.532 -12.494 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.846 6.264 -12.295 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.841 4.038 -10.532 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.590 5.553 -10.071 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.892 5.206 -9.965 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.600 6.770 -10.319 1.00 0.00 H new