USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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= 1.39 K(o=1.5,f=-9.8!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.141 USER MOD Set 2.1: A 14 ASN : amide:sc= 1.22 K(o=2.4,f=-10!) USER MOD Set 2.2: A 16 THR OG1 : rot 97:sc= 1.19 USER MOD Single : A 8 LYS NZ :NH3+ -108:sc= 2.01 (180deg=-1.52!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.382 K(o=-0.38,f=-2.4!) USER MOD Single : A 25 ASN : amide:sc= 0.291 X(o=0.29,f=-0.07) USER MOD Single : A 27 SER OG : rot 29:sc= 1.24 USER MOD Single : A 28 GLN : amide:sc= 0.83 K(o=0.83,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -7.431 -8.427 -4.080 1.00 0.00 N ATOM 73 CA GLY A 5 -6.163 -8.839 -4.688 1.00 0.00 C ATOM 74 C GLY A 5 -5.073 -7.795 -4.459 1.00 0.00 C ATOM 75 O GLY A 5 -3.909 -8.176 -4.355 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.849 -9.794 -4.267 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.303 -8.993 -5.758 1.00 0.00 H new ATOM 79 N TRP A 6 -5.408 -6.497 -4.343 1.00 0.00 N ATOM 80 CA TRP A 6 -4.421 -5.520 -3.890 1.00 0.00 C ATOM 81 C TRP A 6 -4.099 -5.737 -2.401 1.00 0.00 C ATOM 82 O TRP A 6 -4.999 -5.740 -1.563 1.00 0.00 O ATOM 83 CB TRP A 6 -4.951 -4.120 -4.164 1.00 0.00 C ATOM 84 CG TRP A 6 -4.923 -3.721 -5.604 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.960 -3.701 -6.466 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.797 -3.172 -6.329 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.549 -3.167 -7.672 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.213 -2.829 -7.647 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.464 -2.915 -5.981 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.338 -2.271 -8.591 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.583 -2.352 -6.910 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.005 -2.035 -8.215 1.00 0.00 C ATOM 0 H TRP A 6 -6.330 -6.115 -4.552 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.487 -5.646 -4.437 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.977 -4.055 -3.801 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.364 -3.403 -3.589 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.959 -4.049 -6.247 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.158 -3.039 -8.480 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.114 -3.154 -4.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.682 -2.028 -9.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.561 -2.157 -6.621 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.308 -1.613 -8.923 1.00 0.00 H new ATOM 103 N GLU A 7 -2.809 -5.879 -2.069 1.00 0.00 N ATOM 104 CA GLU A 7 -2.312 -6.223 -0.731 1.00 0.00 C ATOM 105 C GLU A 7 -1.046 -5.402 -0.395 1.00 0.00 C ATOM 106 O GLU A 7 -0.240 -5.081 -1.269 1.00 0.00 O ATOM 107 CB GLU A 7 -2.034 -7.741 -0.710 1.00 0.00 C ATOM 108 CG GLU A 7 -2.201 -8.419 0.658 1.00 0.00 C ATOM 109 CD GLU A 7 -1.133 -8.004 1.669 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.030 -8.458 1.535 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.441 -7.181 2.561 1.00 0.00 O ATOM 0 H GLU A 7 -2.058 -5.753 -2.748 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.052 -5.979 0.031 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.702 -8.226 -1.422 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.016 -7.912 -1.060 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.185 -8.177 1.059 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.168 -9.501 0.527 1.00 0.00 H new ATOM 118 N LYS A 8 -0.887 -5.046 0.883 1.00 0.00 N ATOM 119 CA LYS A 8 0.186 -4.222 1.456 1.00 0.00 C ATOM 120 C LYS A 8 1.582 -4.808 1.212 1.00 0.00 C ATOM 121 O LYS A 8 1.817 -6.001 1.426 1.00 0.00 O ATOM 122 CB LYS A 8 -0.142 -4.012 2.954 1.00 0.00 C ATOM 123 CG LYS A 8 0.996 -3.636 3.920 1.00 0.00 C ATOM 124 CD LYS A 8 1.949 -4.752 4.399 1.00 0.00 C ATOM 125 CE LYS A 8 1.302 -6.057 4.904 1.00 0.00 C ATOM 126 NZ LYS A 8 0.886 -6.970 3.810 1.00 0.00 N ATOM 0 H LYS A 8 -1.551 -5.346 1.597 1.00 0.00 H new ATOM 0 HA LYS A 8 0.224 -3.255 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.900 -3.232 3.019 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.598 -4.931 3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.600 -2.867 3.439 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.546 -3.182 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.618 -5.002 3.576 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.567 -4.348 5.201 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.008 -6.577 5.552 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.432 -5.811 5.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.151 -6.975 3.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.294 -6.643 2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.223 -7.932 4.014 1.00 0.00 H new ATOM 140 N ARG A 9 2.541 -3.941 0.874 1.00 0.00 N ATOM 141 CA ARG A 9 3.985 -4.217 0.792 1.00 0.00 C ATOM 142 C ARG A 9 4.771 -3.046 1.398 1.00 0.00 C ATOM 143 O ARG A 9 4.208 -1.985 1.662 1.00 0.00 O ATOM 144 CB ARG A 9 4.398 -4.479 -0.673 1.00 0.00 C ATOM 145 CG ARG A 9 3.743 -5.708 -1.318 1.00 0.00 C ATOM 146 CD ARG A 9 4.088 -7.051 -0.654 1.00 0.00 C ATOM 147 NE ARG A 9 2.873 -7.836 -0.359 1.00 0.00 N ATOM 148 CZ ARG A 9 2.466 -8.978 -0.898 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.106 -9.554 -1.889 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.393 -9.572 -0.443 1.00 0.00 N ATOM 0 H ARG A 9 2.322 -2.973 0.636 1.00 0.00 H new ATOM 0 HA ARG A 9 4.216 -5.115 1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.151 -3.600 -1.268 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.481 -4.598 -0.714 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.661 -5.577 -1.298 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.039 -5.751 -2.366 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.743 -7.625 -1.310 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.639 -6.871 0.269 1.00 0.00 H new ATOM 0 HE ARG A 9 2.262 -7.446 0.359 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.948 -9.123 -2.271 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.761 -10.432 -2.277 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.868 -9.157 0.327 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.081 -10.450 -0.858 1.00 0.00 H new ATOM 164 N MET A 10 6.067 -3.249 1.654 1.00 0.00 N ATOM 165 CA MET A 10 6.918 -2.268 2.330 1.00 0.00 C ATOM 166 C MET A 10 8.268 -2.117 1.624 1.00 0.00 C ATOM 167 O MET A 10 8.935 -3.101 1.300 1.00 0.00 O ATOM 168 CB MET A 10 7.079 -2.677 3.803 1.00 0.00 C ATOM 169 CG MET A 10 7.817 -1.610 4.618 1.00 0.00 C ATOM 170 SD MET A 10 8.075 -2.052 6.355 1.00 0.00 S ATOM 171 CE MET A 10 6.462 -1.592 7.041 1.00 0.00 C ATOM 0 H MET A 10 6.557 -4.105 1.396 1.00 0.00 H new ATOM 0 HA MET A 10 6.444 -1.288 2.289 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.096 -2.851 4.240 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.625 -3.619 3.860 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.785 -1.420 4.155 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.253 -0.678 4.571 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.449 -1.801 8.111 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.286 -0.529 6.876 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.679 -2.170 6.549 1.00 0.00 H new ATOM 181 N PHE A 11 8.681 -0.867 1.406 1.00 0.00 N ATOM 182 CA PHE A 11 9.976 -0.499 0.851 1.00 0.00 C ATOM 183 C PHE A 11 11.083 -0.780 1.879 1.00 0.00 C ATOM 184 O PHE A 11 11.497 0.097 2.646 1.00 0.00 O ATOM 185 CB PHE A 11 9.927 0.968 0.389 1.00 0.00 C ATOM 186 CG PHE A 11 11.014 1.377 -0.592 1.00 0.00 C ATOM 187 CD1 PHE A 11 12.351 1.527 -0.173 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.683 1.623 -1.940 1.00 0.00 C ATOM 189 CE1 PHE A 11 13.346 1.916 -1.087 1.00 0.00 C ATOM 190 CE2 PHE A 11 11.677 2.018 -2.855 1.00 0.00 C ATOM 191 CZ PHE A 11 13.009 2.165 -2.428 1.00 0.00 C ATOM 0 H PHE A 11 8.099 -0.057 1.620 1.00 0.00 H new ATOM 0 HA PHE A 11 10.210 -1.104 -0.025 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.957 1.155 -0.071 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.992 1.611 1.267 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.613 1.342 0.858 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.662 1.508 -2.272 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.369 2.023 -0.758 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.417 2.208 -3.886 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.772 2.469 -3.130 1.00 0.00 H new ATOM 201 N ARG A 12 11.572 -2.028 1.903 1.00 0.00 N ATOM 202 CA ARG A 12 12.769 -2.396 2.669 1.00 0.00 C ATOM 203 C ARG A 12 13.924 -1.423 2.378 1.00 0.00 C ATOM 204 O ARG A 12 14.070 -0.971 1.237 1.00 0.00 O ATOM 205 CB ARG A 12 13.140 -3.881 2.472 1.00 0.00 C ATOM 206 CG ARG A 12 13.868 -4.296 1.177 1.00 0.00 C ATOM 207 CD ARG A 12 13.056 -4.161 -0.120 1.00 0.00 C ATOM 208 NE ARG A 12 13.046 -2.779 -0.621 1.00 0.00 N ATOM 209 CZ ARG A 12 12.483 -2.326 -1.730 1.00 0.00 C ATOM 210 NH1 ARG A 12 11.820 -3.110 -2.548 1.00 0.00 N ATOM 211 NH2 ARG A 12 12.572 -1.055 -2.025 1.00 0.00 N ATOM 0 H ARG A 12 11.151 -2.806 1.395 1.00 0.00 H new ATOM 0 HA ARG A 12 12.546 -2.296 3.731 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.765 -4.180 3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.220 -4.463 2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 12 14.772 -3.694 1.082 1.00 0.00 H new ATOM 0 HG3 ARG A 12 14.186 -5.334 1.278 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.475 -4.820 -0.881 1.00 0.00 H new ATOM 0 HD3 ARG A 12 12.032 -4.490 0.057 1.00 0.00 H new ATOM 0 HE ARG A 12 13.529 -2.088 -0.047 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.726 -4.104 -2.338 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.399 -2.726 -3.394 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.073 -0.421 -1.402 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.141 -0.698 -2.878 1.00 0.00 H new ATOM 225 N SER A 13 14.670 -1.093 3.436 1.00 0.00 N ATOM 226 CA SER A 13 15.709 -0.053 3.559 1.00 0.00 C ATOM 227 C SER A 13 15.184 1.320 4.015 1.00 0.00 C ATOM 228 O SER A 13 16.003 2.154 4.390 1.00 0.00 O ATOM 229 CB SER A 13 16.600 0.092 2.315 1.00 0.00 C ATOM 230 OG SER A 13 17.164 -1.160 1.968 1.00 0.00 O ATOM 0 H SER A 13 14.554 -1.594 4.317 1.00 0.00 H new ATOM 0 HA SER A 13 16.338 -0.433 4.364 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.013 0.478 1.482 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.393 0.815 2.509 1.00 0.00 H new ATOM 0 HG SER A 13 17.728 -1.056 1.173 1.00 0.00 H new ATOM 236 N ASN A 14 13.860 1.572 4.029 1.00 0.00 N ATOM 237 CA ASN A 14 13.302 2.781 4.666 1.00 0.00 C ATOM 238 C ASN A 14 11.939 2.585 5.364 1.00 0.00 C ATOM 239 O ASN A 14 11.622 3.344 6.274 1.00 0.00 O ATOM 240 CB ASN A 14 13.301 3.969 3.685 1.00 0.00 C ATOM 241 CG ASN A 14 12.324 3.862 2.524 1.00 0.00 C ATOM 242 OD1 ASN A 14 11.176 3.460 2.666 1.00 0.00 O ATOM 243 ND2 ASN A 14 12.735 4.252 1.336 1.00 0.00 N ATOM 0 H ASN A 14 13.161 0.959 3.609 1.00 0.00 H new ATOM 0 HA ASN A 14 13.977 3.015 5.489 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.076 4.878 4.243 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.307 4.084 3.281 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.098 4.218 0.540 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.690 4.588 1.212 1.00 0.00 H new ATOM 250 N GLY A 15 11.154 1.567 4.986 1.00 0.00 N ATOM 251 CA GLY A 15 9.899 1.194 5.644 1.00 0.00 C ATOM 252 C GLY A 15 8.639 1.822 5.036 1.00 0.00 C ATOM 253 O GLY A 15 7.552 1.637 5.580 1.00 0.00 O ATOM 0 H GLY A 15 11.382 0.966 4.194 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.798 0.109 5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 15 9.958 1.478 6.695 1.00 0.00 H new ATOM 257 N THR A 16 8.759 2.549 3.918 1.00 0.00 N ATOM 258 CA THR A 16 7.624 3.173 3.224 1.00 0.00 C ATOM 259 C THR A 16 6.639 2.108 2.743 1.00 0.00 C ATOM 260 O THR A 16 6.987 1.275 1.905 1.00 0.00 O ATOM 261 CB THR A 16 8.075 4.018 2.021 1.00 0.00 C ATOM 262 OG1 THR A 16 9.081 4.927 2.398 1.00 0.00 O ATOM 263 CG2 THR A 16 6.907 4.825 1.452 1.00 0.00 C ATOM 0 H THR A 16 9.656 2.723 3.465 1.00 0.00 H new ATOM 0 HA THR A 16 7.139 3.832 3.944 1.00 0.00 H new ATOM 0 HB THR A 16 8.454 3.326 1.269 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.960 4.547 2.189 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.252 5.414 0.602 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.119 4.145 1.127 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.516 5.491 2.221 1.00 0.00 H new ATOM 271 N VAL A 17 5.406 2.135 3.250 1.00 0.00 N ATOM 272 CA VAL A 17 4.372 1.180 2.831 1.00 0.00 C ATOM 273 C VAL A 17 3.757 1.603 1.495 1.00 0.00 C ATOM 274 O VAL A 17 3.563 2.785 1.217 1.00 0.00 O ATOM 275 CB VAL A 17 3.298 1.022 3.929 1.00 0.00 C ATOM 276 CG1 VAL A 17 2.044 0.252 3.483 1.00 0.00 C ATOM 277 CG2 VAL A 17 3.900 0.267 5.121 1.00 0.00 C ATOM 0 H VAL A 17 5.096 2.807 3.952 1.00 0.00 H new ATOM 0 HA VAL A 17 4.837 0.205 2.685 1.00 0.00 H new ATOM 0 HB VAL A 17 2.988 2.035 4.184 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.342 0.187 4.314 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.573 0.775 2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.327 -0.752 3.168 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.145 0.153 5.899 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.237 -0.717 4.796 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.747 0.828 5.517 1.00 0.00 H new ATOM 287 N TYR A 18 3.434 0.596 0.686 1.00 0.00 N ATOM 288 CA TYR A 18 2.734 0.686 -0.595 1.00 0.00 C ATOM 289 C TYR A 18 1.872 -0.574 -0.797 1.00 0.00 C ATOM 290 O TYR A 18 1.738 -1.382 0.125 1.00 0.00 O ATOM 291 CB TYR A 18 3.756 0.912 -1.723 1.00 0.00 C ATOM 292 CG TYR A 18 4.703 -0.240 -2.012 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.884 -0.398 -1.259 1.00 0.00 C ATOM 294 CD2 TYR A 18 4.425 -1.123 -3.074 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.779 -1.441 -1.567 1.00 0.00 C ATOM 296 CE2 TYR A 18 5.315 -2.169 -3.380 1.00 0.00 C ATOM 297 CZ TYR A 18 6.496 -2.329 -2.625 1.00 0.00 C ATOM 298 OH TYR A 18 7.367 -3.333 -2.918 1.00 0.00 O ATOM 0 H TYR A 18 3.669 -0.368 0.923 1.00 0.00 H new ATOM 0 HA TYR A 18 2.055 1.539 -0.609 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.211 1.145 -2.638 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.351 1.791 -1.475 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.102 0.280 -0.447 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.524 -0.996 -3.656 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.685 -1.561 -0.991 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.095 -2.848 -4.191 1.00 0.00 H new ATOM 0 HH TYR A 18 7.023 -3.855 -3.673 1.00 0.00 H new ATOM 308 N TYR A 19 1.268 -0.758 -1.974 1.00 0.00 N ATOM 309 CA TYR A 19 0.429 -1.914 -2.289 1.00 0.00 C ATOM 310 C TYR A 19 0.836 -2.610 -3.603 1.00 0.00 C ATOM 311 O TYR A 19 1.462 -2.056 -4.517 1.00 0.00 O ATOM 312 CB TYR A 19 -1.054 -1.491 -2.270 1.00 0.00 C ATOM 313 CG TYR A 19 -1.771 -1.770 -0.954 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.463 -1.056 0.219 1.00 0.00 C ATOM 315 CD2 TYR A 19 -2.761 -2.767 -0.904 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.094 -1.385 1.432 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.441 -3.062 0.291 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.090 -2.386 1.475 1.00 0.00 C ATOM 319 OH TYR A 19 -3.732 -2.658 2.644 1.00 0.00 O ATOM 0 H TYR A 19 1.350 -0.097 -2.746 1.00 0.00 H new ATOM 0 HA TYR A 19 0.582 -2.670 -1.519 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.118 -0.424 -2.486 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.578 -2.010 -3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.741 -0.254 0.188 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.004 -3.317 -1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.815 -0.868 2.338 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.227 -3.802 0.300 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.388 -3.372 2.499 1.00 0.00 H new ATOM 329 N PHE A 20 0.458 -3.884 -3.678 1.00 0.00 N ATOM 330 CA PHE A 20 0.798 -4.823 -4.737 1.00 0.00 C ATOM 331 C PHE A 20 -0.415 -5.705 -5.033 1.00 0.00 C ATOM 332 O PHE A 20 -0.976 -6.314 -4.125 1.00 0.00 O ATOM 333 CB PHE A 20 1.978 -5.673 -4.265 1.00 0.00 C ATOM 334 CG PHE A 20 2.393 -6.798 -5.193 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.221 -6.517 -6.294 1.00 0.00 C ATOM 336 CD2 PHE A 20 1.987 -8.125 -4.941 1.00 0.00 C ATOM 337 CE1 PHE A 20 3.641 -7.554 -7.145 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.427 -9.165 -5.781 1.00 0.00 C ATOM 339 CZ PHE A 20 3.247 -8.879 -6.885 1.00 0.00 C ATOM 0 H PHE A 20 -0.127 -4.310 -2.959 1.00 0.00 H new ATOM 0 HA PHE A 20 1.074 -4.295 -5.649 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.836 -5.018 -4.113 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.728 -6.101 -3.294 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.535 -5.502 -6.486 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.339 -8.343 -4.105 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.266 -7.334 -7.998 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.134 -10.184 -5.577 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.575 -9.677 -7.535 1.00 0.00 H new ATOM 349 N ASN A 21 -0.838 -5.773 -6.293 1.00 0.00 N ATOM 350 CA ASN A 21 -1.890 -6.682 -6.704 1.00 0.00 C ATOM 351 C ASN A 21 -1.334 -8.105 -6.801 1.00 0.00 C ATOM 352 O ASN A 21 -0.661 -8.454 -7.766 1.00 0.00 O ATOM 353 CB ASN A 21 -2.534 -6.204 -8.003 1.00 0.00 C ATOM 354 CG ASN A 21 -3.809 -6.991 -8.243 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.779 -8.197 -8.435 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.963 -6.362 -8.152 1.00 0.00 N ATOM 0 H ASN A 21 -0.460 -5.201 -7.049 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.682 -6.695 -5.955 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.755 -5.138 -7.943 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.845 -6.340 -8.837 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.836 -6.882 -8.242 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.984 -5.355 -7.992 1.00 0.00 H new ATOM 363 N HIS A 22 -1.633 -8.934 -5.800 1.00 0.00 N ATOM 364 CA HIS A 22 -1.127 -10.300 -5.710 1.00 0.00 C ATOM 365 C HIS A 22 -1.760 -11.270 -6.729 1.00 0.00 C ATOM 366 O HIS A 22 -1.428 -12.457 -6.727 1.00 0.00 O ATOM 367 CB HIS A 22 -1.246 -10.780 -4.250 1.00 0.00 C ATOM 368 CG HIS A 22 -2.565 -11.429 -3.889 1.00 0.00 C ATOM 369 ND1 HIS A 22 -3.020 -12.633 -4.377 1.00 0.00 N ATOM 370 CD2 HIS A 22 -3.510 -10.956 -3.020 1.00 0.00 C ATOM 371 CE1 HIS A 22 -4.220 -12.875 -3.823 1.00 0.00 C ATOM 372 NE2 HIS A 22 -4.559 -11.880 -2.991 1.00 0.00 N ATOM 0 H HIS A 22 -2.239 -8.672 -5.023 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.075 -10.295 -5.994 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.444 -11.491 -4.052 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.087 -9.927 -3.590 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.533 -13.235 -5.041 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -3.456 -10.035 -2.458 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.825 -13.747 -4.020 1.00 0.00 H new ATOM 380 N ILE A 23 -2.691 -10.789 -7.567 1.00 0.00 N ATOM 381 CA ILE A 23 -3.385 -11.561 -8.602 1.00 0.00 C ATOM 382 C ILE A 23 -2.834 -11.204 -9.997 1.00 0.00 C ATOM 383 O ILE A 23 -2.715 -12.089 -10.841 1.00 0.00 O ATOM 384 CB ILE A 23 -4.920 -11.360 -8.473 1.00 0.00 C ATOM 385 CG1 ILE A 23 -5.406 -11.679 -7.035 1.00 0.00 C ATOM 386 CG2 ILE A 23 -5.670 -12.234 -9.491 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.916 -11.520 -6.806 1.00 0.00 C ATOM 0 H ILE A 23 -2.990 -9.814 -7.539 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.196 -12.626 -8.463 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.137 -10.313 -8.684 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.124 -12.703 -6.792 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.878 -11.029 -6.337 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.743 -12.078 -9.384 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.363 -11.961 -10.501 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.436 -13.283 -9.312 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.155 -11.766 -5.771 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.209 -10.490 -7.011 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.458 -12.191 -7.473 1.00 0.00 H new ATOM 399 N THR A 24 -2.452 -9.938 -10.238 1.00 0.00 N ATOM 400 CA THR A 24 -1.906 -9.480 -11.533 1.00 0.00 C ATOM 401 C THR A 24 -0.399 -9.211 -11.535 1.00 0.00 C ATOM 402 O THR A 24 0.217 -9.288 -12.596 1.00 0.00 O ATOM 403 CB THR A 24 -2.599 -8.202 -12.029 1.00 0.00 C ATOM 404 OG1 THR A 24 -2.284 -7.099 -11.210 1.00 0.00 O ATOM 405 CG2 THR A 24 -4.122 -8.328 -12.105 1.00 0.00 C ATOM 0 H THR A 24 -2.513 -9.198 -9.538 1.00 0.00 H new ATOM 0 HA THR A 24 -2.103 -10.321 -12.198 1.00 0.00 H new ATOM 0 HB THR A 24 -2.220 -8.046 -13.039 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.737 -6.299 -11.550 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.547 -7.390 -12.462 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.387 -9.132 -12.792 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.518 -8.552 -11.115 1.00 0.00 H new ATOM 413 N ASN A 25 0.189 -8.922 -10.366 1.00 0.00 N ATOM 414 CA ASN A 25 1.564 -8.467 -10.098 1.00 0.00 C ATOM 415 C ASN A 25 1.767 -6.946 -10.280 1.00 0.00 C ATOM 416 O ASN A 25 2.900 -6.472 -10.192 1.00 0.00 O ATOM 417 CB ASN A 25 2.638 -9.295 -10.835 1.00 0.00 C ATOM 418 CG ASN A 25 2.483 -10.796 -10.650 1.00 0.00 C ATOM 419 OD1 ASN A 25 2.990 -11.381 -9.706 1.00 0.00 O ATOM 420 ND2 ASN A 25 1.778 -11.446 -11.553 1.00 0.00 N ATOM 0 H ASN A 25 -0.337 -9.009 -9.497 1.00 0.00 H new ATOM 0 HA ASN A 25 1.709 -8.657 -9.035 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.597 -9.062 -11.899 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.624 -8.994 -10.481 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.649 -12.454 -11.470 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.362 -10.941 -12.335 1.00 0.00 H new ATOM 427 N ALA A 26 0.701 -6.168 -10.523 1.00 0.00 N ATOM 428 CA ALA A 26 0.792 -4.703 -10.534 1.00 0.00 C ATOM 429 C ALA A 26 1.167 -4.130 -9.148 1.00 0.00 C ATOM 430 O ALA A 26 0.994 -4.793 -8.126 1.00 0.00 O ATOM 431 CB ALA A 26 -0.544 -4.134 -11.026 1.00 0.00 C ATOM 0 H ALA A 26 -0.233 -6.531 -10.714 1.00 0.00 H new ATOM 0 HA ALA A 26 1.593 -4.406 -11.210 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.493 -3.045 -11.040 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.747 -4.501 -12.032 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.343 -4.451 -10.356 1.00 0.00 H new ATOM 437 N SER A 27 1.616 -2.869 -9.089 1.00 0.00 N ATOM 438 CA SER A 27 1.879 -2.162 -7.827 1.00 0.00 C ATOM 439 C SER A 27 1.416 -0.699 -7.898 1.00 0.00 C ATOM 440 O SER A 27 1.309 -0.128 -8.983 1.00 0.00 O ATOM 441 CB SER A 27 3.351 -2.285 -7.442 1.00 0.00 C ATOM 442 OG SER A 27 3.549 -1.821 -6.121 1.00 0.00 O ATOM 0 H SER A 27 1.808 -2.308 -9.919 1.00 0.00 H new ATOM 0 HA SER A 27 1.294 -2.635 -7.038 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.670 -3.324 -7.522 1.00 0.00 H new ATOM 0 HB3 SER A 27 3.965 -1.709 -8.134 1.00 0.00 H new ATOM 0 HG SER A 27 2.731 -1.961 -5.599 1.00 0.00 H new ATOM 448 N GLN A 28 1.094 -0.121 -6.736 1.00 0.00 N ATOM 449 CA GLN A 28 0.496 1.202 -6.553 1.00 0.00 C ATOM 450 C GLN A 28 0.782 1.653 -5.110 1.00 0.00 C ATOM 451 O GLN A 28 0.928 0.815 -4.224 1.00 0.00 O ATOM 452 CB GLN A 28 -1.015 1.066 -6.853 1.00 0.00 C ATOM 453 CG GLN A 28 -1.902 2.299 -6.644 1.00 0.00 C ATOM 454 CD GLN A 28 -1.328 3.580 -7.234 1.00 0.00 C ATOM 455 OE1 GLN A 28 -0.792 4.413 -6.517 1.00 0.00 O ATOM 456 NE2 GLN A 28 -1.382 3.770 -8.537 1.00 0.00 N ATOM 0 H GLN A 28 1.254 -0.594 -5.847 1.00 0.00 H new ATOM 0 HA GLN A 28 0.909 1.957 -7.222 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.123 0.749 -7.890 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.408 0.262 -6.231 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.879 2.111 -7.090 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.062 2.443 -5.575 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.829 3.075 -9.136 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -0.977 4.612 -8.947 1.00 0.00 H new ATOM 465 N PHE A 29 0.879 2.961 -4.856 1.00 0.00 N ATOM 466 CA PHE A 29 1.028 3.497 -3.497 1.00 0.00 C ATOM 467 C PHE A 29 -0.331 3.790 -2.843 1.00 0.00 C ATOM 468 O PHE A 29 -0.428 3.729 -1.619 1.00 0.00 O ATOM 469 CB PHE A 29 1.991 4.693 -3.499 1.00 0.00 C ATOM 470 CG PHE A 29 3.460 4.296 -3.383 1.00 0.00 C ATOM 471 CD1 PHE A 29 4.049 3.384 -4.287 1.00 0.00 C ATOM 472 CD2 PHE A 29 4.244 4.817 -2.334 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.395 3.005 -4.145 1.00 0.00 C ATOM 474 CE2 PHE A 29 5.594 4.445 -2.198 1.00 0.00 C ATOM 475 CZ PHE A 29 6.170 3.537 -3.102 1.00 0.00 C ATOM 0 H PHE A 29 0.857 3.677 -5.582 1.00 0.00 H new ATOM 0 HA PHE A 29 1.481 2.734 -2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.849 5.262 -4.418 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.736 5.355 -2.672 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.460 2.974 -5.094 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.805 5.507 -1.629 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.834 2.304 -4.839 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.189 4.858 -1.397 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.205 3.249 -2.995 1.00 0.00 H new ATOM 485 N GLU A 30 -1.383 4.058 -3.631 1.00 0.00 N ATOM 486 CA GLU A 30 -2.756 4.123 -3.113 1.00 0.00 C ATOM 487 C GLU A 30 -3.155 2.739 -2.578 1.00 0.00 C ATOM 488 O GLU A 30 -2.958 1.714 -3.229 1.00 0.00 O ATOM 489 CB GLU A 30 -3.743 4.594 -4.194 1.00 0.00 C ATOM 490 CG GLU A 30 -4.875 5.512 -3.705 1.00 0.00 C ATOM 491 CD GLU A 30 -5.764 4.890 -2.627 1.00 0.00 C ATOM 492 OE1 GLU A 30 -5.349 4.876 -1.447 1.00 0.00 O ATOM 493 OE2 GLU A 30 -6.890 4.432 -2.924 1.00 0.00 O ATOM 0 H GLU A 30 -1.307 4.234 -4.633 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.794 4.853 -2.304 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.183 5.118 -4.968 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.188 3.716 -4.662 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.439 6.432 -3.315 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.496 5.790 -4.557 1.00 0.00 H new ATOM 500 N ARG A 31 -3.670 2.745 -1.353 1.00 0.00 N ATOM 501 CA ARG A 31 -4.065 1.593 -0.534 1.00 0.00 C ATOM 502 C ARG A 31 -5.537 1.213 -0.763 1.00 0.00 C ATOM 503 O ARG A 31 -6.391 1.887 -0.182 1.00 0.00 O ATOM 504 CB ARG A 31 -3.751 1.960 0.930 1.00 0.00 C ATOM 505 CG ARG A 31 -4.119 0.874 1.942 1.00 0.00 C ATOM 506 CD ARG A 31 -5.331 1.170 2.821 1.00 0.00 C ATOM 507 NE ARG A 31 -5.448 0.146 3.873 1.00 0.00 N ATOM 508 CZ ARG A 31 -6.239 -0.919 3.878 1.00 0.00 C ATOM 509 NH1 ARG A 31 -7.195 -1.130 3.014 1.00 0.00 N ATOM 510 NH2 ARG A 31 -6.081 -1.868 4.766 1.00 0.00 N ATOM 0 H ARG A 31 -3.837 3.624 -0.863 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.507 0.699 -0.813 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.686 2.177 1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.285 2.875 1.186 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.304 -0.054 1.400 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.259 0.699 2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.232 2.158 3.272 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.236 1.186 2.214 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.852 0.270 4.692 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.372 -0.451 2.274 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.765 -1.974 3.080 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.342 -1.794 5.466 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.696 -2.681 4.758 1.00 0.00 H new