USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 21 ASN : amide:sc= 1.32 K(o=1.7,f=-6.8!) USER MOD Set 1.2: A 24 THR OG1 : rot -46:sc= 0.337 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.3 K(o=2.3,f=-13!) USER MOD Set 2.2: A 16 THR OG1 : rot 66:sc= 0.957 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -66:sc= 1.14 USER MOD Single : A 18 TYR OH : rot 180:sc= 0.728 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0.842 K(o=0.84,f=-3.4!) USER MOD Single : A 25 ASN : amide:sc= 0.413 X(o=0.41,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 1.18 K(o=1.2,f=-0.0069) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -5.743 -4.159 1.564 1.00 0.00 N ATOM 80 CA TRP A 6 -4.639 -3.216 1.367 1.00 0.00 C ATOM 81 C TRP A 6 -3.977 -2.787 2.681 1.00 0.00 C ATOM 82 O TRP A 6 -4.642 -2.522 3.680 1.00 0.00 O ATOM 83 CB TRP A 6 -5.155 -1.998 0.644 1.00 0.00 C ATOM 84 CG TRP A 6 -5.591 -2.243 -0.763 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.856 -2.190 -1.223 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.753 -2.226 -1.943 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.857 -2.244 -2.599 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.578 -2.259 -3.104 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.371 -2.098 -2.133 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.048 -2.227 -4.404 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.833 -2.047 -3.423 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.656 -2.129 -4.560 1.00 0.00 C ATOM 0 HA TRP A 6 -3.876 -3.726 0.779 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.996 -1.589 1.204 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.375 -1.237 0.640 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.738 -2.116 -0.605 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.701 -2.270 -3.172 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.716 -2.038 -1.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.697 -2.277 -5.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.765 -1.943 -3.548 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.220 -2.117 -5.548 1.00 0.00 H new ATOM 103 N GLU A 7 -2.650 -2.664 2.640 1.00 0.00 N ATOM 104 CA GLU A 7 -1.790 -2.369 3.789 1.00 0.00 C ATOM 105 C GLU A 7 -0.549 -1.579 3.342 1.00 0.00 C ATOM 106 O GLU A 7 -0.073 -1.784 2.224 1.00 0.00 O ATOM 107 CB GLU A 7 -1.385 -3.723 4.379 1.00 0.00 C ATOM 108 CG GLU A 7 -0.635 -3.650 5.710 1.00 0.00 C ATOM 109 CD GLU A 7 -0.311 -5.077 6.143 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.714 -5.602 5.637 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.142 -5.669 6.865 1.00 0.00 O ATOM 0 H GLU A 7 -2.124 -2.771 1.773 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.309 -1.757 4.527 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.283 -4.325 4.518 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.760 -4.245 3.655 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.280 -3.067 5.601 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.243 -3.151 6.464 1.00 0.00 H new ATOM 118 N LYS A 8 -0.001 -0.692 4.191 1.00 0.00 N ATOM 119 CA LYS A 8 1.194 0.093 3.838 1.00 0.00 C ATOM 120 C LYS A 8 2.419 -0.805 3.668 1.00 0.00 C ATOM 121 O LYS A 8 2.600 -1.792 4.384 1.00 0.00 O ATOM 122 CB LYS A 8 1.462 1.184 4.882 1.00 0.00 C ATOM 123 CG LYS A 8 2.474 2.235 4.384 1.00 0.00 C ATOM 124 CD LYS A 8 2.585 3.439 5.329 1.00 0.00 C ATOM 125 CE LYS A 8 3.134 3.042 6.704 1.00 0.00 C ATOM 126 NZ LYS A 8 3.276 4.220 7.592 1.00 0.00 N ATOM 0 H LYS A 8 -0.366 -0.501 5.124 1.00 0.00 H new ATOM 0 HA LYS A 8 0.999 0.577 2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.524 1.678 5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.839 0.725 5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.454 1.769 4.278 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.176 2.581 3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.235 4.191 4.883 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.603 3.897 5.449 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.468 2.314 7.167 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.102 2.556 6.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.650 3.917 8.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.931 4.903 7.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.347 4.668 7.725 1.00 0.00 H new ATOM 140 N ARG A 9 3.291 -0.447 2.728 1.00 0.00 N ATOM 141 CA ARG A 9 4.418 -1.283 2.309 1.00 0.00 C ATOM 142 C ARG A 9 5.622 -0.410 1.933 1.00 0.00 C ATOM 143 O ARG A 9 5.450 0.743 1.544 1.00 0.00 O ATOM 144 CB ARG A 9 3.900 -2.165 1.152 1.00 0.00 C ATOM 145 CG ARG A 9 4.716 -3.432 0.867 1.00 0.00 C ATOM 146 CD ARG A 9 4.710 -4.464 2.013 1.00 0.00 C ATOM 147 NE ARG A 9 3.457 -5.241 2.119 1.00 0.00 N ATOM 148 CZ ARG A 9 2.666 -5.344 3.185 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.613 -4.481 4.163 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.867 -6.369 3.343 1.00 0.00 N ATOM 0 H ARG A 9 3.236 0.441 2.229 1.00 0.00 H new ATOM 0 HA ARG A 9 4.780 -1.927 3.110 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.874 -2.458 1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.870 -1.562 0.245 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.326 -3.905 -0.034 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.747 -3.146 0.657 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.542 -5.154 1.871 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.884 -3.945 2.956 1.00 0.00 H new ATOM 0 HE ARG A 9 3.167 -5.753 1.286 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.207 -3.652 4.145 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.977 -4.635 4.945 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.842 -7.109 2.642 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.269 -6.428 4.168 1.00 0.00 H new ATOM 164 N MET A 10 6.836 -0.956 2.055 1.00 0.00 N ATOM 165 CA MET A 10 8.085 -0.226 1.805 1.00 0.00 C ATOM 166 C MET A 10 9.009 -1.029 0.884 1.00 0.00 C ATOM 167 O MET A 10 9.187 -2.239 1.057 1.00 0.00 O ATOM 168 CB MET A 10 8.772 0.121 3.135 1.00 0.00 C ATOM 169 CG MET A 10 9.885 1.157 2.931 1.00 0.00 C ATOM 170 SD MET A 10 10.984 1.390 4.350 1.00 0.00 S ATOM 171 CE MET A 10 9.914 2.388 5.418 1.00 0.00 C ATOM 0 H MET A 10 6.982 -1.927 2.333 1.00 0.00 H new ATOM 0 HA MET A 10 7.851 0.708 1.295 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.035 0.509 3.838 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.190 -0.783 3.578 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.485 0.859 2.071 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.428 2.115 2.684 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.440 2.622 6.343 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.650 3.313 4.906 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.007 1.829 5.648 1.00 0.00 H new ATOM 181 N PHE A 11 9.556 -0.367 -0.135 1.00 0.00 N ATOM 182 CA PHE A 11 10.444 -0.934 -1.140 1.00 0.00 C ATOM 183 C PHE A 11 11.869 -1.149 -0.626 1.00 0.00 C ATOM 184 O PHE A 11 12.664 -0.211 -0.487 1.00 0.00 O ATOM 185 CB PHE A 11 10.446 -0.026 -2.363 1.00 0.00 C ATOM 186 CG PHE A 11 9.165 -0.102 -3.163 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.891 -1.268 -3.903 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.288 0.997 -3.227 1.00 0.00 C ATOM 189 CE1 PHE A 11 7.785 -1.308 -4.767 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.224 0.979 -4.142 1.00 0.00 C ATOM 191 CZ PHE A 11 6.971 -0.173 -4.904 1.00 0.00 C ATOM 0 H PHE A 11 9.381 0.627 -0.286 1.00 0.00 H new ATOM 0 HA PHE A 11 10.066 -1.923 -1.401 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.606 1.004 -2.043 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.285 -0.294 -3.006 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.532 -2.132 -3.806 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.433 1.847 -2.577 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.562 -2.207 -5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.599 1.852 -4.260 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.145 -0.186 -5.600 1.00 0.00 H new ATOM 201 N ARG A 12 12.203 -2.424 -0.397 1.00 0.00 N ATOM 202 CA ARG A 12 13.563 -2.870 -0.111 1.00 0.00 C ATOM 203 C ARG A 12 14.509 -2.380 -1.218 1.00 0.00 C ATOM 204 O ARG A 12 14.120 -2.285 -2.383 1.00 0.00 O ATOM 205 CB ARG A 12 13.591 -4.405 0.007 1.00 0.00 C ATOM 206 CG ARG A 12 12.682 -4.986 1.113 1.00 0.00 C ATOM 207 CD ARG A 12 11.419 -5.700 0.595 1.00 0.00 C ATOM 208 NE ARG A 12 10.319 -4.780 0.237 1.00 0.00 N ATOM 209 CZ ARG A 12 9.376 -4.962 -0.682 1.00 0.00 C ATOM 210 NH1 ARG A 12 9.355 -5.989 -1.499 1.00 0.00 N ATOM 211 NH2 ARG A 12 8.425 -4.069 -0.778 1.00 0.00 N ATOM 0 H ARG A 12 11.522 -3.184 -0.406 1.00 0.00 H new ATOM 0 HA ARG A 12 13.899 -2.450 0.837 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.295 -4.834 -0.950 1.00 0.00 H new ATOM 0 HB3 ARG A 12 14.617 -4.722 0.195 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.262 -5.690 1.710 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.379 -4.177 1.778 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.682 -6.295 -0.280 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.066 -6.394 1.358 1.00 0.00 H new ATOM 0 HE ARG A 12 10.279 -3.903 0.756 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.087 -6.697 -1.447 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.606 -6.079 -2.186 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.421 -3.260 -0.157 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.688 -4.182 -1.474 1.00 0.00 H new ATOM 225 N SER A 13 15.757 -2.076 -0.852 1.00 0.00 N ATOM 226 CA SER A 13 16.822 -1.505 -1.700 1.00 0.00 C ATOM 227 C SER A 13 16.691 -0.016 -2.071 1.00 0.00 C ATOM 228 O SER A 13 17.673 0.528 -2.572 1.00 0.00 O ATOM 229 CB SER A 13 17.111 -2.363 -2.945 1.00 0.00 C ATOM 230 OG SER A 13 16.098 -2.218 -3.918 1.00 0.00 O ATOM 0 H SER A 13 16.077 -2.230 0.104 1.00 0.00 H new ATOM 0 HA SER A 13 17.686 -1.537 -1.036 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.072 -2.075 -3.372 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.192 -3.411 -2.656 1.00 0.00 H new ATOM 0 HG SER A 13 15.260 -2.594 -3.576 1.00 0.00 H new ATOM 236 N ASN A 14 15.567 0.677 -1.795 1.00 0.00 N ATOM 237 CA ASN A 14 15.535 2.146 -1.951 1.00 0.00 C ATOM 238 C ASN A 14 14.780 2.931 -0.857 1.00 0.00 C ATOM 239 O ASN A 14 15.053 4.117 -0.688 1.00 0.00 O ATOM 240 CB ASN A 14 15.111 2.527 -3.389 1.00 0.00 C ATOM 241 CG ASN A 14 13.626 2.390 -3.708 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.781 2.487 -2.822 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.300 2.226 -4.988 1.00 0.00 N ATOM 0 H ASN A 14 14.694 0.259 -1.473 1.00 0.00 H new ATOM 0 HA ASN A 14 16.561 2.477 -1.791 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.408 3.560 -3.572 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.671 1.906 -4.088 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.319 2.177 -5.262 1.00 0.00 H new ATOM 0 HD22 ASN A 14 14.031 2.150 -5.695 1.00 0.00 H new ATOM 249 N GLY A 15 13.870 2.304 -0.100 1.00 0.00 N ATOM 250 CA GLY A 15 13.182 2.930 1.037 1.00 0.00 C ATOM 251 C GLY A 15 11.904 3.692 0.667 1.00 0.00 C ATOM 252 O GLY A 15 11.288 4.309 1.535 1.00 0.00 O ATOM 0 H GLY A 15 13.588 1.337 -0.262 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.931 2.157 1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.871 3.618 1.528 1.00 0.00 H new ATOM 256 N THR A 16 11.489 3.641 -0.604 1.00 0.00 N ATOM 257 CA THR A 16 10.200 4.167 -1.085 1.00 0.00 C ATOM 258 C THR A 16 9.047 3.463 -0.362 1.00 0.00 C ATOM 259 O THR A 16 9.200 2.352 0.135 1.00 0.00 O ATOM 260 CB THR A 16 10.095 3.984 -2.611 1.00 0.00 C ATOM 261 OG1 THR A 16 11.209 4.574 -3.226 1.00 0.00 O ATOM 262 CG2 THR A 16 8.821 4.525 -3.269 1.00 0.00 C ATOM 0 H THR A 16 12.051 3.224 -1.346 1.00 0.00 H new ATOM 0 HA THR A 16 10.138 5.233 -0.866 1.00 0.00 H new ATOM 0 HB THR A 16 10.057 2.905 -2.759 1.00 0.00 H new ATOM 0 HG1 THR A 16 12.021 4.090 -2.967 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.859 4.340 -4.342 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.951 4.023 -2.845 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.745 5.597 -3.088 1.00 0.00 H new ATOM 270 N VAL A 17 7.859 4.066 -0.357 1.00 0.00 N ATOM 271 CA VAL A 17 6.670 3.586 0.353 1.00 0.00 C ATOM 272 C VAL A 17 5.492 3.567 -0.618 1.00 0.00 C ATOM 273 O VAL A 17 5.419 4.371 -1.546 1.00 0.00 O ATOM 274 CB VAL A 17 6.383 4.443 1.609 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.972 4.282 2.198 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.364 4.064 2.726 1.00 0.00 C ATOM 0 H VAL A 17 7.690 4.934 -0.865 1.00 0.00 H new ATOM 0 HA VAL A 17 6.840 2.572 0.713 1.00 0.00 H new ATOM 0 HB VAL A 17 6.489 5.473 1.268 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.868 4.922 3.074 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.231 4.567 1.451 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.815 3.243 2.487 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.160 4.669 3.610 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.245 3.009 2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.385 4.245 2.390 1.00 0.00 H new ATOM 286 N TYR A 18 4.598 2.608 -0.395 1.00 0.00 N ATOM 287 CA TYR A 18 3.429 2.314 -1.214 1.00 0.00 C ATOM 288 C TYR A 18 2.407 1.531 -0.377 1.00 0.00 C ATOM 289 O TYR A 18 2.538 1.444 0.847 1.00 0.00 O ATOM 290 CB TYR A 18 3.868 1.580 -2.495 1.00 0.00 C ATOM 291 CG TYR A 18 4.415 0.167 -2.361 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.611 -0.089 -1.662 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.776 -0.881 -3.049 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.163 -1.382 -1.645 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.323 -2.180 -3.036 1.00 0.00 C ATOM 296 CZ TYR A 18 5.526 -2.431 -2.341 1.00 0.00 C ATOM 297 OH TYR A 18 6.082 -3.678 -2.356 1.00 0.00 O ATOM 0 H TYR A 18 4.675 1.982 0.406 1.00 0.00 H new ATOM 0 HA TYR A 18 2.936 3.231 -1.536 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.011 1.543 -3.168 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.630 2.188 -2.982 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.107 0.713 -1.136 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.861 -0.689 -3.590 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.075 -1.572 -1.099 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.822 -2.983 -3.557 1.00 0.00 H new ATOM 0 HH TYR A 18 5.515 -4.283 -2.879 1.00 0.00 H new ATOM 307 N TYR A 19 1.384 0.966 -1.016 1.00 0.00 N ATOM 308 CA TYR A 19 0.397 0.099 -0.394 1.00 0.00 C ATOM 309 C TYR A 19 0.279 -1.182 -1.215 1.00 0.00 C ATOM 310 O TYR A 19 0.477 -1.200 -2.433 1.00 0.00 O ATOM 311 CB TYR A 19 -0.951 0.825 -0.236 1.00 0.00 C ATOM 312 CG TYR A 19 -1.117 1.530 1.100 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.346 2.667 1.407 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.036 1.036 2.051 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.468 3.283 2.664 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.221 1.700 3.277 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.427 2.824 3.588 1.00 0.00 C ATOM 318 OH TYR A 19 -1.599 3.486 4.763 1.00 0.00 O ATOM 0 H TYR A 19 1.218 1.106 -2.013 1.00 0.00 H new ATOM 0 HA TYR A 19 0.717 -0.168 0.613 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.055 1.557 -1.037 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.758 0.103 -0.357 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.340 3.067 0.675 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.601 0.141 1.835 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.175 4.111 2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.967 1.351 3.976 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.298 3.044 5.288 1.00 0.00 H new ATOM 328 N PHE A 20 -0.038 -2.266 -0.515 1.00 0.00 N ATOM 329 CA PHE A 20 -0.008 -3.628 -1.016 1.00 0.00 C ATOM 330 C PHE A 20 -1.226 -4.380 -0.502 1.00 0.00 C ATOM 331 O PHE A 20 -1.488 -4.396 0.700 1.00 0.00 O ATOM 332 CB PHE A 20 1.288 -4.271 -0.533 1.00 0.00 C ATOM 333 CG PHE A 20 1.524 -5.675 -1.048 1.00 0.00 C ATOM 334 CD1 PHE A 20 2.145 -5.866 -2.294 1.00 0.00 C ATOM 335 CD2 PHE A 20 1.112 -6.788 -0.292 1.00 0.00 C ATOM 336 CE1 PHE A 20 2.342 -7.167 -2.793 1.00 0.00 C ATOM 337 CE2 PHE A 20 1.332 -8.090 -0.779 1.00 0.00 C ATOM 338 CZ PHE A 20 1.939 -8.278 -2.032 1.00 0.00 C ATOM 0 H PHE A 20 -0.335 -2.213 0.459 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.039 -3.652 -2.105 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.125 -3.642 -0.835 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.283 -4.294 0.557 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.472 -5.013 -2.870 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.627 -6.643 0.662 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.802 -7.312 -3.759 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.034 -8.945 -0.190 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.096 -9.277 -2.411 1.00 0.00 H new ATOM 348 N ASN A 21 -1.985 -4.974 -1.419 1.00 0.00 N ATOM 349 CA ASN A 21 -3.135 -5.788 -1.078 1.00 0.00 C ATOM 350 C ASN A 21 -2.681 -7.220 -0.799 1.00 0.00 C ATOM 351 O ASN A 21 -2.585 -8.019 -1.724 1.00 0.00 O ATOM 352 CB ASN A 21 -4.182 -5.706 -2.190 1.00 0.00 C ATOM 353 CG ASN A 21 -5.475 -6.341 -1.728 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.573 -7.559 -1.686 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.475 -5.560 -1.363 1.00 0.00 N ATOM 0 H ASN A 21 -1.814 -4.900 -2.422 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.608 -5.413 -0.170 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.355 -4.665 -2.462 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.817 -6.213 -3.083 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.350 -5.971 -1.038 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.372 -4.546 -1.406 1.00 0.00 H new ATOM 362 N HIS A 22 -2.413 -7.577 0.458 1.00 0.00 N ATOM 363 CA HIS A 22 -1.945 -8.937 0.777 1.00 0.00 C ATOM 364 C HIS A 22 -3.022 -10.029 0.666 1.00 0.00 C ATOM 365 O HIS A 22 -2.715 -11.202 0.854 1.00 0.00 O ATOM 366 CB HIS A 22 -1.215 -8.957 2.121 1.00 0.00 C ATOM 367 CG HIS A 22 -1.985 -8.443 3.307 1.00 0.00 C ATOM 368 ND1 HIS A 22 -2.920 -9.161 4.051 1.00 0.00 N ATOM 369 CD2 HIS A 22 -1.698 -7.278 3.951 1.00 0.00 C ATOM 370 CE1 HIS A 22 -3.151 -8.421 5.147 1.00 0.00 C ATOM 371 NE2 HIS A 22 -2.415 -7.296 5.124 1.00 0.00 N ATOM 0 H HIS A 22 -2.508 -6.959 1.264 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.230 -9.201 -0.003 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.911 -9.983 2.329 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.303 -8.367 2.024 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.038 -6.495 3.608 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.834 -8.692 5.938 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -2.392 -6.580 5.850 1.00 0.00 H new ATOM 379 N ILE A 23 -4.255 -9.666 0.290 1.00 0.00 N ATOM 380 CA ILE A 23 -5.342 -10.609 0.016 1.00 0.00 C ATOM 381 C ILE A 23 -5.352 -11.043 -1.465 1.00 0.00 C ATOM 382 O ILE A 23 -5.799 -12.142 -1.781 1.00 0.00 O ATOM 383 CB ILE A 23 -6.648 -9.942 0.509 1.00 0.00 C ATOM 384 CG1 ILE A 23 -6.707 -10.074 2.053 1.00 0.00 C ATOM 385 CG2 ILE A 23 -7.915 -10.486 -0.155 1.00 0.00 C ATOM 386 CD1 ILE A 23 -7.993 -9.567 2.720 1.00 0.00 C ATOM 0 H ILE A 23 -4.528 -8.691 0.166 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.213 -11.549 0.553 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.622 -8.892 0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.575 -11.124 2.314 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.862 -9.531 2.477 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.787 -9.967 0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.859 -10.325 -1.232 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.003 -11.553 0.049 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.924 -9.709 3.799 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.123 -8.507 2.501 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.847 -10.125 2.335 1.00 0.00 H new ATOM 398 N THR A 24 -4.824 -10.205 -2.366 1.00 0.00 N ATOM 399 CA THR A 24 -4.765 -10.440 -3.826 1.00 0.00 C ATOM 400 C THR A 24 -3.346 -10.461 -4.410 1.00 0.00 C ATOM 401 O THR A 24 -3.131 -11.082 -5.449 1.00 0.00 O ATOM 402 CB THR A 24 -5.555 -9.362 -4.584 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.023 -8.100 -4.266 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.042 -9.322 -4.231 1.00 0.00 C ATOM 0 H THR A 24 -4.410 -9.313 -2.096 1.00 0.00 H new ATOM 0 HA THR A 24 -5.199 -11.431 -3.958 1.00 0.00 H new ATOM 0 HB THR A 24 -5.466 -9.609 -5.642 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.897 -8.033 -3.296 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.531 -8.536 -4.806 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.498 -10.283 -4.468 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.158 -9.118 -3.166 1.00 0.00 H new ATOM 412 N ASN A 25 -2.393 -9.810 -3.729 1.00 0.00 N ATOM 413 CA ASN A 25 -1.001 -9.469 -4.083 1.00 0.00 C ATOM 414 C ASN A 25 -0.846 -8.159 -4.894 1.00 0.00 C ATOM 415 O ASN A 25 0.258 -7.870 -5.358 1.00 0.00 O ATOM 416 CB ASN A 25 -0.241 -10.643 -4.735 1.00 0.00 C ATOM 417 CG ASN A 25 -0.272 -11.917 -3.909 1.00 0.00 C ATOM 418 OD1 ASN A 25 0.559 -12.137 -3.043 1.00 0.00 O ATOM 419 ND2 ASN A 25 -1.232 -12.781 -4.168 1.00 0.00 N ATOM 0 H ASN A 25 -2.605 -9.463 -2.793 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.525 -9.271 -3.123 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.672 -10.845 -5.716 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.796 -10.349 -4.897 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.290 -13.652 -3.641 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.917 -12.579 -4.896 1.00 0.00 H new ATOM 426 N ALA A 26 -1.911 -7.366 -5.086 1.00 0.00 N ATOM 427 CA ALA A 26 -1.821 -6.094 -5.819 1.00 0.00 C ATOM 428 C ALA A 26 -0.959 -5.028 -5.103 1.00 0.00 C ATOM 429 O ALA A 26 -0.729 -5.104 -3.897 1.00 0.00 O ATOM 430 CB ALA A 26 -3.240 -5.565 -6.061 1.00 0.00 C ATOM 0 H ALA A 26 -2.847 -7.584 -4.743 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.316 -6.293 -6.764 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.189 -4.621 -6.604 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.804 -6.291 -6.647 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.737 -5.406 -5.104 1.00 0.00 H new ATOM 436 N SER A 27 -0.554 -3.977 -5.827 1.00 0.00 N ATOM 437 CA SER A 27 0.190 -2.820 -5.298 1.00 0.00 C ATOM 438 C SER A 27 -0.270 -1.509 -5.934 1.00 0.00 C ATOM 439 O SER A 27 -0.504 -1.464 -7.140 1.00 0.00 O ATOM 440 CB SER A 27 1.690 -2.955 -5.554 1.00 0.00 C ATOM 441 OG SER A 27 1.952 -3.247 -6.913 1.00 0.00 O ATOM 0 H SER A 27 -0.739 -3.903 -6.827 1.00 0.00 H new ATOM 0 HA SER A 27 -0.010 -2.802 -4.227 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.194 -2.030 -5.274 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.100 -3.745 -4.924 1.00 0.00 H new ATOM 0 HG SER A 27 2.919 -3.327 -7.050 1.00 0.00 H new ATOM 447 N GLN A 28 -0.314 -0.440 -5.134 1.00 0.00 N ATOM 448 CA GLN A 28 -0.613 0.931 -5.558 1.00 0.00 C ATOM 449 C GLN A 28 0.141 1.890 -4.627 1.00 0.00 C ATOM 450 O GLN A 28 0.309 1.576 -3.454 1.00 0.00 O ATOM 451 CB GLN A 28 -2.131 1.162 -5.460 1.00 0.00 C ATOM 452 CG GLN A 28 -2.566 2.504 -6.067 1.00 0.00 C ATOM 453 CD GLN A 28 -4.020 2.823 -5.751 1.00 0.00 C ATOM 454 OE1 GLN A 28 -4.909 2.690 -6.575 1.00 0.00 O ATOM 455 NE2 GLN A 28 -4.310 3.272 -4.547 1.00 0.00 N ATOM 0 H GLN A 28 -0.135 -0.509 -4.132 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.300 1.103 -6.588 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.652 0.351 -5.970 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.433 1.126 -4.413 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.928 3.300 -5.684 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.427 2.476 -7.148 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.571 3.385 -3.853 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.274 3.506 -4.308 1.00 0.00 H new ATOM 464 N PHE A 29 0.606 3.048 -5.113 1.00 0.00 N ATOM 465 CA PHE A 29 1.356 3.975 -4.254 1.00 0.00 C ATOM 466 C PHE A 29 0.432 4.902 -3.440 1.00 0.00 C ATOM 467 O PHE A 29 0.802 5.286 -2.332 1.00 0.00 O ATOM 468 CB PHE A 29 2.406 4.747 -5.067 1.00 0.00 C ATOM 469 CG PHE A 29 3.618 3.977 -5.601 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.604 2.585 -5.862 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.792 4.703 -5.895 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.698 1.969 -6.492 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.905 4.074 -6.484 1.00 0.00 C ATOM 474 CZ PHE A 29 5.849 2.709 -6.805 1.00 0.00 C ATOM 0 H PHE A 29 0.480 3.362 -6.075 1.00 0.00 H new ATOM 0 HA PHE A 29 1.893 3.379 -3.516 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.899 5.202 -5.918 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.777 5.561 -4.444 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.747 1.994 -5.575 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.837 5.757 -5.665 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.653 0.918 -6.737 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.801 4.641 -6.689 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.687 2.231 -7.290 1.00 0.00 H new ATOM 484 N GLU A 30 -0.776 5.221 -3.933 1.00 0.00 N ATOM 485 CA GLU A 30 -1.794 5.913 -3.128 1.00 0.00 C ATOM 486 C GLU A 30 -2.434 4.947 -2.118 1.00 0.00 C ATOM 487 O GLU A 30 -2.623 3.761 -2.400 1.00 0.00 O ATOM 488 CB GLU A 30 -2.891 6.548 -4.010 1.00 0.00 C ATOM 489 CG GLU A 30 -3.105 8.052 -3.775 1.00 0.00 C ATOM 490 CD GLU A 30 -3.586 8.365 -2.354 1.00 0.00 C ATOM 491 OE1 GLU A 30 -2.782 8.221 -1.410 1.00 0.00 O ATOM 492 OE2 GLU A 30 -4.775 8.697 -2.141 1.00 0.00 O ATOM 0 H GLU A 30 -1.071 5.010 -4.886 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.288 6.714 -2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.635 6.389 -5.057 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.831 6.027 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.171 8.582 -3.963 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.835 8.428 -4.492 1.00 0.00 H new ATOM 499 N ARG A 31 -2.825 5.491 -0.964 1.00 0.00 N ATOM 500 CA ARG A 31 -3.259 4.736 0.222 1.00 0.00 C ATOM 501 C ARG A 31 -4.767 4.447 0.263 1.00 0.00 C ATOM 502 O ARG A 31 -5.559 5.390 0.180 1.00 0.00 O ATOM 503 CB ARG A 31 -2.933 5.494 1.535 1.00 0.00 C ATOM 504 CG ARG A 31 -1.646 6.348 1.619 1.00 0.00 C ATOM 505 CD ARG A 31 -1.924 7.778 2.115 1.00 0.00 C ATOM 506 NE ARG A 31 -2.851 8.497 1.226 1.00 0.00 N ATOM 507 CZ ARG A 31 -4.118 8.825 1.432 1.00 0.00 C ATOM 508 NH1 ARG A 31 -4.774 8.624 2.546 1.00 0.00 N ATOM 509 NH2 ARG A 31 -4.848 9.302 0.464 1.00 0.00 N ATOM 0 H ARG A 31 -2.851 6.501 -0.821 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.710 3.798 0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.776 6.150 1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.889 4.756 2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.936 5.865 2.290 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.177 6.392 0.636 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.343 7.738 3.121 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.985 8.328 2.182 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.464 8.782 0.326 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.309 8.184 3.340 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.751 8.908 2.621 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.445 9.427 -0.465 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.822 9.551 0.635 1.00 0.00 H new