USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 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 29 THR OG1 : rot 117:sc= 1.31 USER MOD Set 1.2: A 31 THR OG1 : rot -2:sc= 1.36 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -30:sc= 1.23 USER MOD Single : A 17 THR OG1 : rot 180:sc=-0.00626 USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.0621 (180deg=-0.344) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.822 K(o=-0.82,f=-6.7!) USER MOD Single : A 27 HIS : no HD1:sc= -2.35! C(o=-2.3!,f=-6.8!) USER MOD Single : A 30 GLN : amide:sc= -0.642 K(o=-0.64,f=-4!) USER MOD Single : A 32 THR OG1 : rot 29:sc= 0.406 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0174 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.0054) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 4.938 -0.179 -10.324 1.00 0.00 N ATOM 86 CA PRO A 9 6.269 -0.452 -10.875 1.00 0.00 C ATOM 87 C PRO A 9 7.366 -0.338 -9.822 1.00 0.00 C ATOM 88 O PRO A 9 7.313 0.526 -8.947 1.00 0.00 O ATOM 89 CB PRO A 9 6.440 0.631 -11.943 1.00 0.00 C ATOM 90 CG PRO A 9 5.553 1.743 -11.501 1.00 0.00 C ATOM 91 CD PRO A 9 4.382 1.092 -10.818 1.00 0.00 C ATOM 0 HA PRO A 9 6.349 -1.468 -11.262 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.478 0.957 -12.014 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.153 0.264 -12.928 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.078 2.414 -10.821 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.226 2.342 -12.351 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.999 1.707 -10.003 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.555 0.927 -11.509 1.00 0.00 H new ATOM 99 N TYR A 10 8.359 -1.216 -9.912 1.00 0.00 N ATOM 100 CA TYR A 10 9.468 -1.216 -8.965 1.00 0.00 C ATOM 101 C TYR A 10 9.937 0.207 -8.676 1.00 0.00 C ATOM 102 O TYR A 10 10.112 1.012 -9.590 1.00 0.00 O ATOM 103 CB TYR A 10 10.630 -2.048 -9.509 1.00 0.00 C ATOM 104 CG TYR A 10 11.951 -1.758 -8.832 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.697 -0.636 -9.173 1.00 0.00 C ATOM 106 CD2 TYR A 10 12.453 -2.605 -7.852 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.905 -0.368 -8.558 1.00 0.00 C ATOM 108 CE2 TYR A 10 13.659 -2.344 -7.231 1.00 0.00 C ATOM 109 CZ TYR A 10 14.381 -1.224 -7.587 1.00 0.00 C ATOM 110 OH TYR A 10 15.583 -0.959 -6.971 1.00 0.00 O ATOM 0 H TYR A 10 8.419 -1.937 -10.631 1.00 0.00 H new ATOM 0 HA TYR A 10 9.118 -1.660 -8.033 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.395 -3.106 -9.391 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.730 -1.861 -10.578 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.326 0.038 -9.931 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.890 -3.483 -7.571 1.00 0.00 H new ATOM 0 HE1 TYR A 10 14.473 0.507 -8.836 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.034 -3.013 -6.471 1.00 0.00 H new ATOM 0 HH TYR A 10 15.774 -1.658 -6.311 1.00 0.00 H new ATOM 120 N GLY A 11 10.140 0.508 -7.397 1.00 0.00 N ATOM 121 CA GLY A 11 10.587 1.833 -7.009 1.00 0.00 C ATOM 122 C GLY A 11 9.475 2.668 -6.407 1.00 0.00 C ATOM 123 O GLY A 11 9.703 3.441 -5.477 1.00 0.00 O ATOM 0 H GLY A 11 10.003 -0.142 -6.623 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.400 1.742 -6.288 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.991 2.347 -7.881 1.00 0.00 H new ATOM 127 N TRP A 12 8.268 2.514 -6.940 1.00 0.00 N ATOM 128 CA TRP A 12 7.115 3.261 -6.450 1.00 0.00 C ATOM 129 C TRP A 12 6.432 2.521 -5.306 1.00 0.00 C ATOM 130 O TRP A 12 6.552 1.302 -5.185 1.00 0.00 O ATOM 131 CB TRP A 12 6.118 3.503 -7.585 1.00 0.00 C ATOM 132 CG TRP A 12 6.555 4.570 -8.542 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.276 4.398 -9.689 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.301 5.975 -8.433 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.485 5.610 -10.300 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.896 6.594 -9.550 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.628 6.770 -7.502 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.838 7.969 -9.757 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.571 8.136 -7.709 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.172 8.724 -8.830 1.00 0.00 C ATOM 0 H TRP A 12 8.062 1.879 -7.711 1.00 0.00 H new ATOM 0 HA TRP A 12 7.469 4.222 -6.076 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.969 2.572 -8.133 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.154 3.780 -7.159 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.630 3.448 -10.061 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.996 5.754 -11.171 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.160 6.326 -6.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.302 8.424 -10.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.055 8.760 -6.995 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.108 9.794 -8.965 1.00 0.00 H new ATOM 151 N GLU A 13 5.715 3.265 -4.469 1.00 0.00 N ATOM 152 CA GLU A 13 5.014 2.676 -3.334 1.00 0.00 C ATOM 153 C GLU A 13 3.829 3.544 -2.918 1.00 0.00 C ATOM 154 O GLU A 13 3.998 4.703 -2.542 1.00 0.00 O ATOM 155 CB GLU A 13 5.969 2.497 -2.153 1.00 0.00 C ATOM 156 CG GLU A 13 5.329 1.828 -0.948 1.00 0.00 C ATOM 157 CD GLU A 13 6.322 1.023 -0.132 1.00 0.00 C ATOM 158 OE1 GLU A 13 7.327 1.608 0.324 1.00 0.00 O ATOM 159 OE2 GLU A 13 6.094 -0.191 0.052 1.00 0.00 O ATOM 0 H GLU A 13 5.605 4.275 -4.556 1.00 0.00 H new ATOM 0 HA GLU A 13 4.638 1.699 -3.638 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.825 1.904 -2.475 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.352 3.473 -1.855 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.875 2.589 -0.313 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.526 1.173 -1.285 1.00 0.00 H new ATOM 166 N GLU A 14 2.631 2.972 -2.988 1.00 0.00 N ATOM 167 CA GLU A 14 1.418 3.694 -2.620 1.00 0.00 C ATOM 168 C GLU A 14 1.176 3.618 -1.115 1.00 0.00 C ATOM 169 O GLU A 14 0.958 2.539 -0.564 1.00 0.00 O ATOM 170 CB GLU A 14 0.212 3.126 -3.371 1.00 0.00 C ATOM 171 CG GLU A 14 0.133 1.609 -3.336 1.00 0.00 C ATOM 172 CD GLU A 14 -1.293 1.098 -3.408 1.00 0.00 C ATOM 173 OE1 GLU A 14 -2.097 1.452 -2.520 1.00 0.00 O ATOM 174 OE2 GLU A 14 -1.605 0.343 -4.353 1.00 0.00 O ATOM 0 H GLU A 14 2.474 2.012 -3.296 1.00 0.00 H new ATOM 0 HA GLU A 14 1.550 4.740 -2.897 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.701 3.539 -2.941 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.253 3.456 -4.409 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.704 1.200 -4.169 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.600 1.245 -2.420 1.00 0.00 H new ATOM 181 N ALA A 15 1.217 4.772 -0.456 1.00 0.00 N ATOM 182 CA ALA A 15 1.001 4.837 0.984 1.00 0.00 C ATOM 183 C ALA A 15 -0.269 5.615 1.313 1.00 0.00 C ATOM 184 O ALA A 15 -0.828 6.301 0.457 1.00 0.00 O ATOM 185 CB ALA A 15 2.203 5.469 1.670 1.00 0.00 C ATOM 0 H ALA A 15 1.398 5.674 -0.897 1.00 0.00 H new ATOM 0 HA ALA A 15 0.879 3.819 1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.028 5.511 2.745 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.092 4.871 1.470 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.351 6.479 1.287 1.00 0.00 H new ATOM 191 N TYR A 16 -0.719 5.503 2.558 1.00 0.00 N ATOM 192 CA TYR A 16 -1.925 6.194 2.999 1.00 0.00 C ATOM 193 C TYR A 16 -1.641 7.057 4.225 1.00 0.00 C ATOM 194 O TYR A 16 -0.712 6.787 4.988 1.00 0.00 O ATOM 195 CB TYR A 16 -3.029 5.184 3.318 1.00 0.00 C ATOM 196 CG TYR A 16 -3.323 4.230 2.182 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.491 3.147 1.926 1.00 0.00 C ATOM 198 CD2 TYR A 16 -4.433 4.411 1.367 1.00 0.00 C ATOM 199 CE1 TYR A 16 -2.756 2.273 0.889 1.00 0.00 C ATOM 200 CE2 TYR A 16 -4.706 3.541 0.329 1.00 0.00 C ATOM 201 CZ TYR A 16 -3.865 2.475 0.093 1.00 0.00 C ATOM 202 OH TYR A 16 -4.132 1.606 -0.940 1.00 0.00 O ATOM 0 H TYR A 16 -0.267 4.941 3.279 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.258 6.843 2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.741 4.610 4.199 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.941 5.724 3.574 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.623 2.986 2.548 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.094 5.246 1.548 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.099 1.436 0.703 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.574 3.696 -0.294 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.291 1.237 -1.283 1.00 0.00 H new ATOM 212 N THR A 17 -2.448 8.097 4.408 1.00 0.00 N ATOM 213 CA THR A 17 -2.284 9.001 5.540 1.00 0.00 C ATOM 214 C THR A 17 -3.186 8.598 6.700 1.00 0.00 C ATOM 215 O THR A 17 -4.140 7.840 6.524 1.00 0.00 O ATOM 216 CB THR A 17 -2.595 10.457 5.145 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.009 10.636 5.006 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.903 10.824 3.841 1.00 0.00 C ATOM 0 H THR A 17 -3.222 8.334 3.787 1.00 0.00 H new ATOM 0 HA THR A 17 -1.242 8.931 5.852 1.00 0.00 H new ATOM 0 HB THR A 17 -2.222 11.111 5.933 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.198 11.565 4.756 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.138 11.857 3.583 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.825 10.715 3.958 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.250 10.163 3.046 1.00 0.00 H new ATOM 226 N ALA A 18 -2.879 9.109 7.888 1.00 0.00 N ATOM 227 CA ALA A 18 -3.664 8.804 9.077 1.00 0.00 C ATOM 228 C ALA A 18 -5.154 8.998 8.817 1.00 0.00 C ATOM 229 O ALA A 18 -5.995 8.466 9.541 1.00 0.00 O ATOM 230 CB ALA A 18 -3.213 9.670 10.244 1.00 0.00 C ATOM 0 H ALA A 18 -2.092 9.736 8.052 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.500 7.757 9.331 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.808 9.431 11.125 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.161 9.478 10.454 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.347 10.721 9.990 1.00 0.00 H new ATOM 236 N ASP A 19 -5.473 9.764 7.779 1.00 0.00 N ATOM 237 CA ASP A 19 -6.862 10.028 7.423 1.00 0.00 C ATOM 238 C ASP A 19 -7.427 8.902 6.563 1.00 0.00 C ATOM 239 O ASP A 19 -8.547 8.443 6.780 1.00 0.00 O ATOM 240 CB ASP A 19 -6.976 11.360 6.679 1.00 0.00 C ATOM 241 CG ASP A 19 -8.380 11.621 6.170 1.00 0.00 C ATOM 242 OD1 ASP A 19 -8.831 10.883 5.269 1.00 0.00 O ATOM 243 OD2 ASP A 19 -9.028 12.562 6.673 1.00 0.00 O ATOM 0 H ASP A 19 -4.789 10.213 7.170 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.442 10.084 8.344 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.677 12.171 7.344 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.282 11.364 5.839 1.00 0.00 H new ATOM 248 N GLY A 20 -6.642 8.461 5.584 1.00 0.00 N ATOM 249 CA GLY A 20 -7.081 7.393 4.705 1.00 0.00 C ATOM 250 C GLY A 20 -6.663 7.618 3.265 1.00 0.00 C ATOM 251 O GLY A 20 -6.482 6.664 2.508 1.00 0.00 O ATOM 0 H GLY A 20 -5.710 8.824 5.384 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.670 6.446 5.056 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.166 7.308 4.756 1.00 0.00 H new ATOM 255 N ILE A 21 -6.513 8.882 2.886 1.00 0.00 N ATOM 256 CA ILE A 21 -6.115 9.229 1.527 1.00 0.00 C ATOM 257 C ILE A 21 -4.950 8.365 1.058 1.00 0.00 C ATOM 258 O ILE A 21 -4.183 7.844 1.868 1.00 0.00 O ATOM 259 CB ILE A 21 -5.715 10.713 1.419 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.908 11.611 1.753 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.189 11.019 0.025 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.511 12.987 2.238 1.00 0.00 C ATOM 0 H ILE A 21 -6.661 9.683 3.500 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.980 9.047 0.889 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.921 10.914 2.138 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.534 11.714 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.515 11.126 2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.910 12.071 -0.036 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.315 10.400 -0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.964 10.806 -0.711 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.407 13.569 2.456 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.910 12.895 3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.930 13.491 1.466 1.00 0.00 H new ATOM 274 N LYS A 22 -4.821 8.218 -0.257 1.00 0.00 N ATOM 275 CA LYS A 22 -3.748 7.420 -0.836 1.00 0.00 C ATOM 276 C LYS A 22 -2.900 8.257 -1.789 1.00 0.00 C ATOM 277 O LYS A 22 -3.428 9.018 -2.600 1.00 0.00 O ATOM 278 CB LYS A 22 -4.326 6.213 -1.579 1.00 0.00 C ATOM 279 CG LYS A 22 -3.281 5.399 -2.323 1.00 0.00 C ATOM 280 CD LYS A 22 -3.102 5.893 -3.749 1.00 0.00 C ATOM 281 CE LYS A 22 -4.248 5.444 -4.642 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.252 3.968 -4.839 1.00 0.00 N ATOM 0 H LYS A 22 -5.447 8.642 -0.941 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.112 7.069 -0.024 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.836 5.567 -0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.077 6.559 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.329 5.457 -1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.576 4.350 -2.335 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.041 6.981 -3.753 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.160 5.519 -4.149 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.195 5.754 -4.201 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.170 5.939 -5.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.804 3.733 -5.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.275 3.631 -4.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.680 3.508 -4.010 1.00 0.00 H new ATOM 296 N TYR A 23 -1.584 8.112 -1.685 1.00 0.00 N ATOM 297 CA TYR A 23 -0.663 8.856 -2.536 1.00 0.00 C ATOM 298 C TYR A 23 0.473 7.961 -3.022 1.00 0.00 C ATOM 299 O TYR A 23 0.752 6.917 -2.433 1.00 0.00 O ATOM 300 CB TYR A 23 -0.094 10.057 -1.780 1.00 0.00 C ATOM 301 CG TYR A 23 0.764 9.675 -0.595 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.191 9.368 0.632 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.149 9.623 -0.703 1.00 0.00 C ATOM 304 CE1 TYR A 23 0.970 9.019 1.718 1.00 0.00 C ATOM 305 CE2 TYR A 23 2.936 9.274 0.377 1.00 0.00 C ATOM 306 CZ TYR A 23 2.343 8.973 1.585 1.00 0.00 C ATOM 307 OH TYR A 23 3.124 8.627 2.664 1.00 0.00 O ATOM 0 H TYR A 23 -1.131 7.486 -1.020 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.218 9.212 -3.404 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.498 10.661 -2.467 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.918 10.682 -1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.883 9.403 0.739 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.617 9.859 -1.647 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.508 8.784 2.665 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.011 9.237 0.276 1.00 0.00 H new ATOM 0 HH TYR A 23 4.068 8.641 2.402 1.00 0.00 H new ATOM 317 N PHE A 24 1.127 8.379 -4.101 1.00 0.00 N ATOM 318 CA PHE A 24 2.233 7.617 -4.668 1.00 0.00 C ATOM 319 C PHE A 24 3.568 8.292 -4.369 1.00 0.00 C ATOM 320 O PHE A 24 3.741 9.487 -4.614 1.00 0.00 O ATOM 321 CB PHE A 24 2.054 7.465 -6.180 1.00 0.00 C ATOM 322 CG PHE A 24 0.816 6.706 -6.563 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.431 7.305 -6.488 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.899 5.394 -7.000 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.572 6.608 -6.839 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.238 4.692 -7.353 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.475 5.300 -7.273 1.00 0.00 C ATOM 0 H PHE A 24 0.910 9.242 -4.600 1.00 0.00 H new ATOM 0 HA PHE A 24 2.234 6.629 -4.208 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.019 8.455 -6.635 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.925 6.955 -6.592 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.513 8.328 -6.152 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.864 4.914 -7.066 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.538 7.086 -6.774 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.159 3.669 -7.691 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.365 4.754 -7.549 1.00 0.00 H new ATOM 337 N ILE A 25 4.509 7.520 -3.836 1.00 0.00 N ATOM 338 CA ILE A 25 5.828 8.042 -3.503 1.00 0.00 C ATOM 339 C ILE A 25 6.929 7.211 -4.153 1.00 0.00 C ATOM 340 O ILE A 25 6.836 5.986 -4.224 1.00 0.00 O ATOM 341 CB ILE A 25 6.054 8.071 -1.980 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.419 8.682 -1.657 1.00 0.00 C ATOM 343 CG2 ILE A 25 5.946 6.668 -1.402 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.573 9.084 -0.207 1.00 0.00 C ATOM 0 H ILE A 25 4.382 6.530 -3.626 1.00 0.00 H new ATOM 0 HA ILE A 25 5.870 9.061 -3.888 1.00 0.00 H new ATOM 0 HB ILE A 25 5.282 8.691 -1.524 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.199 7.964 -1.911 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.574 9.558 -2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.108 6.705 -0.325 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.954 6.266 -1.606 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.699 6.027 -1.860 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.564 9.509 -0.051 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.816 9.826 0.047 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.450 8.207 0.429 1.00 0.00 H new ATOM 356 N ASN A 26 7.972 7.885 -4.626 1.00 0.00 N ATOM 357 CA ASN A 26 9.092 7.209 -5.270 1.00 0.00 C ATOM 358 C ASN A 26 10.333 7.248 -4.383 1.00 0.00 C ATOM 359 O ASN A 26 11.051 8.248 -4.345 1.00 0.00 O ATOM 360 CB ASN A 26 9.397 7.856 -6.622 1.00 0.00 C ATOM 361 CG ASN A 26 10.227 6.959 -7.519 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.153 6.289 -7.060 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.899 6.941 -8.805 1.00 0.00 N ATOM 0 H ASN A 26 8.065 8.899 -4.575 1.00 0.00 H new ATOM 0 HA ASN A 26 8.813 6.167 -5.429 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.461 8.101 -7.124 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.927 8.795 -6.461 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.422 6.356 -9.457 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.124 7.512 -9.142 1.00 0.00 H new ATOM 370 N HIS A 27 10.580 6.152 -3.672 1.00 0.00 N ATOM 371 CA HIS A 27 11.736 6.060 -2.787 1.00 0.00 C ATOM 372 C HIS A 27 13.017 6.437 -3.525 1.00 0.00 C ATOM 373 O HIS A 27 13.839 7.199 -3.014 1.00 0.00 O ATOM 374 CB HIS A 27 11.858 4.647 -2.218 1.00 0.00 C ATOM 375 CG HIS A 27 10.637 4.191 -1.480 1.00 0.00 C ATOM 376 ND1 HIS A 27 10.479 4.345 -0.119 1.00 0.00 N ATOM 377 CD2 HIS A 27 9.511 3.583 -1.921 1.00 0.00 C ATOM 378 CE1 HIS A 27 9.309 3.850 0.246 1.00 0.00 C ATOM 379 NE2 HIS A 27 8.702 3.382 -0.830 1.00 0.00 N ATOM 0 H HIS A 27 9.996 5.316 -3.691 1.00 0.00 H new ATOM 0 HA HIS A 27 11.591 6.762 -1.966 1.00 0.00 H new ATOM 0 HB2 HIS A 27 12.060 3.952 -3.033 1.00 0.00 H new ATOM 0 HB3 HIS A 27 12.715 4.608 -1.545 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.290 3.307 -2.942 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.916 3.831 1.252 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.782 2.943 -0.847 1.00 0.00 H new ATOM 387 N VAL A 28 13.181 5.897 -4.728 1.00 0.00 N ATOM 388 CA VAL A 28 14.362 6.177 -5.537 1.00 0.00 C ATOM 389 C VAL A 28 14.779 7.638 -5.414 1.00 0.00 C ATOM 390 O VAL A 28 15.965 7.950 -5.301 1.00 0.00 O ATOM 391 CB VAL A 28 14.117 5.848 -7.021 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.379 6.083 -7.836 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.633 4.414 -7.175 1.00 0.00 C ATOM 0 H VAL A 28 12.511 5.263 -5.164 1.00 0.00 H new ATOM 0 HA VAL A 28 15.162 5.541 -5.159 1.00 0.00 H new ATOM 0 HB VAL A 28 13.340 6.513 -7.399 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.186 5.845 -8.882 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.678 7.128 -7.751 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.179 5.445 -7.460 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.465 4.198 -8.230 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.386 3.732 -6.781 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.701 4.283 -6.625 1.00 0.00 H new ATOM 403 N THR A 29 13.796 8.532 -5.436 1.00 0.00 N ATOM 404 CA THR A 29 14.059 9.962 -5.328 1.00 0.00 C ATOM 405 C THR A 29 13.165 10.608 -4.276 1.00 0.00 C ATOM 406 O THR A 29 12.888 11.805 -4.335 1.00 0.00 O ATOM 407 CB THR A 29 13.845 10.676 -6.676 1.00 0.00 C ATOM 408 OG1 THR A 29 12.573 10.315 -7.225 1.00 0.00 O ATOM 409 CG2 THR A 29 14.948 10.317 -7.660 1.00 0.00 C ATOM 0 H THR A 29 12.809 8.291 -5.528 1.00 0.00 H new ATOM 0 HA THR A 29 15.102 10.070 -5.030 1.00 0.00 H new ATOM 0 HB THR A 29 13.873 11.751 -6.501 1.00 0.00 H new ATOM 0 HG1 THR A 29 12.009 11.113 -7.296 1.00 0.00 H new ATOM 0 HG21 THR A 29 14.775 10.833 -8.604 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.912 10.620 -7.252 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.948 9.240 -7.830 1.00 0.00 H new ATOM 417 N GLN A 30 12.718 9.807 -3.314 1.00 0.00 N ATOM 418 CA GLN A 30 11.855 10.303 -2.248 1.00 0.00 C ATOM 419 C GLN A 30 10.910 11.380 -2.770 1.00 0.00 C ATOM 420 O GLN A 30 10.751 12.434 -2.153 1.00 0.00 O ATOM 421 CB GLN A 30 12.697 10.860 -1.098 1.00 0.00 C ATOM 422 CG GLN A 30 13.380 9.785 -0.268 1.00 0.00 C ATOM 423 CD GLN A 30 12.420 9.065 0.658 1.00 0.00 C ATOM 424 OE1 GLN A 30 11.386 8.555 0.226 1.00 0.00 O ATOM 425 NE2 GLN A 30 12.758 9.019 1.942 1.00 0.00 N ATOM 0 H GLN A 30 12.939 8.813 -3.251 1.00 0.00 H new ATOM 0 HA GLN A 30 11.258 9.468 -1.880 1.00 0.00 H new ATOM 0 HB2 GLN A 30 13.455 11.530 -1.505 1.00 0.00 H new ATOM 0 HB3 GLN A 30 12.059 11.458 -0.448 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.849 9.060 -0.934 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.177 10.238 0.322 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.625 9.455 2.257 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.151 8.548 2.613 1.00 0.00 H new ATOM 434 N THR A 31 10.283 11.108 -3.910 1.00 0.00 N ATOM 435 CA THR A 31 9.354 12.054 -4.516 1.00 0.00 C ATOM 436 C THR A 31 7.913 11.720 -4.151 1.00 0.00 C ATOM 437 O THR A 31 7.495 10.563 -4.224 1.00 0.00 O ATOM 438 CB THR A 31 9.493 12.074 -6.050 1.00 0.00 C ATOM 439 OG1 THR A 31 10.877 12.099 -6.417 1.00 0.00 O ATOM 440 CG2 THR A 31 8.783 13.282 -6.642 1.00 0.00 C ATOM 0 H THR A 31 10.402 10.240 -4.432 1.00 0.00 H new ATOM 0 HA THR A 31 9.606 13.039 -4.124 1.00 0.00 H new ATOM 0 HB THR A 31 9.030 11.170 -6.446 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.429 12.136 -5.608 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.895 13.275 -7.726 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.724 13.243 -6.386 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.220 14.195 -6.238 1.00 0.00 H new ATOM 448 N THR A 32 7.154 12.739 -3.759 1.00 0.00 N ATOM 449 CA THR A 32 5.758 12.552 -3.383 1.00 0.00 C ATOM 450 C THR A 32 4.823 13.146 -4.430 1.00 0.00 C ATOM 451 O THR A 32 4.812 14.357 -4.652 1.00 0.00 O ATOM 452 CB THR A 32 5.455 13.195 -2.016 1.00 0.00 C ATOM 453 OG1 THR A 32 5.836 14.575 -2.028 1.00 0.00 O ATOM 454 CG2 THR A 32 6.192 12.469 -0.901 1.00 0.00 C ATOM 0 H THR A 32 7.483 13.702 -3.694 1.00 0.00 H new ATOM 0 HA THR A 32 5.588 11.477 -3.317 1.00 0.00 H new ATOM 0 HB THR A 32 4.383 13.117 -1.832 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.761 14.927 -2.939 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.962 12.941 0.054 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.877 11.426 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.266 12.519 -1.082 1.00 0.00 H new ATOM 462 N SER A 33 4.037 12.286 -5.071 1.00 0.00 N ATOM 463 CA SER A 33 3.099 12.726 -6.097 1.00 0.00 C ATOM 464 C SER A 33 1.835 11.872 -6.079 1.00 0.00 C ATOM 465 O SER A 33 1.834 10.755 -5.562 1.00 0.00 O ATOM 466 CB SER A 33 3.754 12.658 -7.478 1.00 0.00 C ATOM 467 OG SER A 33 5.010 13.314 -7.480 1.00 0.00 O ATOM 0 H SER A 33 4.031 11.281 -4.898 1.00 0.00 H new ATOM 0 HA SER A 33 2.822 13.758 -5.884 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.884 11.616 -7.771 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.099 13.118 -8.218 1.00 0.00 H new ATOM 0 HG SER A 33 5.408 13.255 -8.373 1.00 0.00 H new ATOM 473 N TRP A 34 0.760 12.407 -6.646 1.00 0.00 N ATOM 474 CA TRP A 34 -0.512 11.695 -6.696 1.00 0.00 C ATOM 475 C TRP A 34 -0.898 11.370 -8.134 1.00 0.00 C ATOM 476 O TRP A 34 -1.492 12.195 -8.829 1.00 0.00 O ATOM 477 CB TRP A 34 -1.612 12.528 -6.036 1.00 0.00 C ATOM 478 CG TRP A 34 -1.107 13.419 -4.941 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.280 14.497 -5.077 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.395 13.306 -3.543 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.036 15.061 -3.848 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.709 14.349 -2.891 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.166 12.426 -2.779 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.772 14.534 -1.512 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.228 12.611 -1.411 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.535 13.658 -0.789 1.00 0.00 C ATOM 0 H TRP A 34 0.743 13.331 -7.078 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.397 10.759 -6.150 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.100 13.139 -6.795 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.370 11.859 -5.629 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.123 14.854 -6.013 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.551 15.877 -3.676 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.704 11.616 -3.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.238 15.340 -1.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.821 11.937 -0.811 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.604 13.776 0.282 1.00 0.00 H new ATOM 497 N ILE A 35 -0.558 10.164 -8.575 1.00 0.00 N ATOM 498 CA ILE A 35 -0.870 9.730 -9.931 1.00 0.00 C ATOM 499 C ILE A 35 -0.871 8.209 -10.035 1.00 0.00 C ATOM 500 O ILE A 35 -0.662 7.507 -9.045 1.00 0.00 O ATOM 501 CB ILE A 35 0.132 10.302 -10.951 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.565 10.117 -10.449 1.00 0.00 C ATOM 503 CG2 ILE A 35 -0.158 11.773 -11.210 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.596 10.102 -11.556 1.00 0.00 C ATOM 0 H ILE A 35 -0.066 9.470 -8.013 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.866 10.109 -10.161 1.00 0.00 H new ATOM 0 HB ILE A 35 0.023 9.759 -11.890 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.804 10.920 -9.752 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.628 9.182 -9.892 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.558 12.163 -11.933 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.168 11.881 -11.606 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -0.072 12.330 -10.277 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.589 9.967 -11.127 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.382 9.281 -12.241 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.561 11.046 -12.099 1.00 0.00 H new ATOM 516 N HIS A 36 -1.107 7.704 -11.242 1.00 0.00 N ATOM 517 CA HIS A 36 -1.132 6.264 -11.477 1.00 0.00 C ATOM 518 C HIS A 36 -0.176 5.880 -12.602 1.00 0.00 C ATOM 519 O HIS A 36 -0.554 5.799 -13.771 1.00 0.00 O ATOM 520 CB HIS A 36 -2.551 5.807 -11.820 1.00 0.00 C ATOM 521 CG HIS A 36 -2.747 4.327 -11.704 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.709 3.655 -10.501 1.00 0.00 N ATOM 523 CD2 HIS A 36 -2.987 3.389 -12.650 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.915 2.367 -10.712 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.087 2.179 -12.008 1.00 0.00 N ATOM 0 H HIS A 36 -1.284 8.270 -12.072 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.808 5.766 -10.563 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.256 6.312 -11.160 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.788 6.118 -12.837 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.082 3.560 -13.712 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.939 1.598 -9.954 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.265 1.281 -12.459 1.00 0.00 H new ATOM 533 N PRO A 37 1.094 5.639 -12.243 1.00 0.00 N ATOM 534 CA PRO A 37 2.131 5.260 -13.208 1.00 0.00 C ATOM 535 C PRO A 37 1.919 3.857 -13.765 1.00 0.00 C ATOM 536 O PRO A 37 2.728 3.360 -14.549 1.00 0.00 O ATOM 537 CB PRO A 37 3.420 5.320 -12.385 1.00 0.00 C ATOM 538 CG PRO A 37 2.982 5.100 -10.978 1.00 0.00 C ATOM 539 CD PRO A 37 1.615 5.718 -10.868 1.00 0.00 C ATOM 0 HA PRO A 37 2.135 5.914 -14.080 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.129 4.555 -12.703 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.918 6.283 -12.499 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.950 4.037 -10.741 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.677 5.562 -10.276 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.983 5.173 -10.167 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.667 6.748 -10.516 1.00 0.00 H new