USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 13 ASN : amide:sc= 0.582 K(o=1.5,f=-6.8!) USER MOD Set 1.2: A 15 THR OG1 : rot 77:sc= 0.951 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -130:sc= 0 (180deg=-0.00976) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.05 K(o=1.1,f=-7.4!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.0778 X(o=0.078,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 -9.051 -4.313 2.086 1.00 0.00 N ATOM 26 CA LEU A 2 -8.392 -3.992 0.807 1.00 0.00 C ATOM 27 C LEU A 2 -9.178 -4.572 -0.396 1.00 0.00 C ATOM 28 O LEU A 2 -9.962 -5.509 -0.203 1.00 0.00 O ATOM 29 CB LEU A 2 -6.938 -4.512 0.848 1.00 0.00 C ATOM 30 CG LEU A 2 -5.985 -3.670 1.717 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.669 -4.413 1.939 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.649 -2.332 1.055 1.00 0.00 C ATOM 0 HA LEU A 2 -8.377 -2.911 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.942 -5.536 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.548 -4.545 -0.169 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.498 -3.494 2.662 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.007 -3.804 2.555 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.866 -5.359 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.194 -4.607 0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.975 -1.767 1.698 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.167 -2.512 0.094 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.565 -1.762 0.900 1.00 0.00 H new ATOM 44 N PRO A 3 -9.000 -4.047 -1.629 1.00 0.00 N ATOM 45 CA PRO A 3 -9.682 -4.552 -2.828 1.00 0.00 C ATOM 46 C PRO A 3 -9.167 -5.946 -3.261 1.00 0.00 C ATOM 47 O PRO A 3 -8.163 -6.425 -2.723 1.00 0.00 O ATOM 48 CB PRO A 3 -9.475 -3.488 -3.920 1.00 0.00 C ATOM 49 CG PRO A 3 -8.866 -2.287 -3.201 1.00 0.00 C ATOM 50 CD PRO A 3 -8.176 -2.904 -1.992 1.00 0.00 C ATOM 0 HA PRO A 3 -10.743 -4.705 -2.631 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.813 -3.854 -4.705 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.419 -3.224 -4.396 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.159 -1.755 -3.838 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.630 -1.569 -2.903 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.159 -3.212 -2.233 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.107 -2.191 -1.171 1.00 0.00 H new ATOM 58 N PRO A 4 -9.809 -6.612 -4.246 1.00 0.00 N ATOM 59 CA PRO A 4 -9.482 -7.985 -4.646 1.00 0.00 C ATOM 60 C PRO A 4 -7.996 -8.218 -4.972 1.00 0.00 C ATOM 61 O PRO A 4 -7.423 -7.593 -5.869 1.00 0.00 O ATOM 62 CB PRO A 4 -10.394 -8.293 -5.840 1.00 0.00 C ATOM 63 CG PRO A 4 -11.621 -7.430 -5.556 1.00 0.00 C ATOM 64 CD PRO A 4 -11.008 -6.170 -4.948 1.00 0.00 C ATOM 0 HA PRO A 4 -9.654 -8.664 -3.811 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.924 -8.029 -6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.647 -9.352 -5.894 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.181 -7.210 -6.465 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.310 -7.919 -4.867 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.763 -5.442 -5.721 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.706 -5.686 -4.264 1.00 0.00 H new ATOM 72 N GLY A 5 -7.375 -9.141 -4.232 1.00 0.00 N ATOM 73 CA GLY A 5 -5.973 -9.551 -4.376 1.00 0.00 C ATOM 74 C GLY A 5 -4.920 -8.622 -3.752 1.00 0.00 C ATOM 75 O GLY A 5 -3.749 -9.000 -3.715 1.00 0.00 O ATOM 0 H GLY A 5 -7.854 -9.644 -3.485 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.860 -10.541 -3.934 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.754 -9.650 -5.439 1.00 0.00 H new ATOM 79 N TRP A 6 -5.286 -7.441 -3.244 1.00 0.00 N ATOM 80 CA TRP A 6 -4.352 -6.513 -2.589 1.00 0.00 C ATOM 81 C TRP A 6 -3.962 -6.909 -1.156 1.00 0.00 C ATOM 82 O TRP A 6 -4.816 -7.273 -0.344 1.00 0.00 O ATOM 83 CB TRP A 6 -4.898 -5.083 -2.610 1.00 0.00 C ATOM 84 CG TRP A 6 -4.930 -4.398 -3.940 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.959 -4.449 -4.813 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.832 -3.770 -4.672 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.635 -3.757 -5.962 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.316 -3.361 -5.951 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.478 -3.496 -4.382 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.501 -2.730 -6.898 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.653 -2.844 -5.319 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.159 -2.464 -6.576 1.00 0.00 C ATOM 0 H TRP A 6 -6.246 -7.097 -3.275 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.436 -6.569 -3.177 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.912 -5.100 -2.211 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.297 -4.479 -1.930 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.896 -4.956 -4.638 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.288 -3.564 -6.721 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.068 -3.791 -3.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.898 -2.451 -7.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.623 -2.634 -5.071 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.518 -1.970 -7.291 1.00 0.00 H new ATOM 103 N GLU A 7 -2.678 -6.765 -0.825 1.00 0.00 N ATOM 104 CA GLU A 7 -2.081 -6.998 0.498 1.00 0.00 C ATOM 105 C GLU A 7 -0.931 -6.012 0.796 1.00 0.00 C ATOM 106 O GLU A 7 -0.289 -5.489 -0.119 1.00 0.00 O ATOM 107 CB GLU A 7 -1.574 -8.453 0.602 1.00 0.00 C ATOM 108 CG GLU A 7 -2.663 -9.525 0.779 1.00 0.00 C ATOM 109 CD GLU A 7 -3.466 -9.416 2.096 1.00 0.00 C ATOM 110 OE1 GLU A 7 -3.091 -8.635 3.007 1.00 0.00 O ATOM 111 OE2 GLU A 7 -4.466 -10.160 2.249 1.00 0.00 O ATOM 0 H GLU A 7 -1.984 -6.466 -1.510 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.858 -6.829 1.243 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.003 -8.685 -0.297 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.884 -8.519 1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.356 -9.462 -0.060 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.196 -10.509 0.734 1.00 0.00 H new ATOM 118 N LYS A 8 -0.650 -5.760 2.082 1.00 0.00 N ATOM 119 CA LYS A 8 0.480 -4.925 2.540 1.00 0.00 C ATOM 120 C LYS A 8 1.854 -5.582 2.383 1.00 0.00 C ATOM 121 O LYS A 8 2.004 -6.798 2.545 1.00 0.00 O ATOM 122 CB LYS A 8 0.276 -4.422 3.979 1.00 0.00 C ATOM 123 CG LYS A 8 -0.660 -3.205 4.001 1.00 0.00 C ATOM 124 CD LYS A 8 -0.884 -2.644 5.413 1.00 0.00 C ATOM 125 CE LYS A 8 0.382 -1.978 5.974 1.00 0.00 C ATOM 126 NZ LYS A 8 0.149 -1.422 7.332 1.00 0.00 N ATOM 0 H LYS A 8 -1.208 -6.135 2.849 1.00 0.00 H new ATOM 0 HA LYS A 8 0.480 -4.067 1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.142 -5.220 4.593 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.238 -4.155 4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.244 -2.422 3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.622 -3.486 3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.696 -1.918 5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.195 -3.449 6.078 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.191 -2.707 6.012 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.703 -1.181 5.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.023 -0.980 7.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.607 -0.709 7.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.133 -2.188 7.977 1.00 0.00 H new ATOM 140 N ARG A 9 2.856 -4.756 2.080 1.00 0.00 N ATOM 141 CA ARG A 9 4.293 -5.078 1.982 1.00 0.00 C ATOM 142 C ARG A 9 5.154 -3.992 2.641 1.00 0.00 C ATOM 143 O ARG A 9 4.666 -2.902 2.948 1.00 0.00 O ATOM 144 CB ARG A 9 4.695 -5.222 0.501 1.00 0.00 C ATOM 145 CG ARG A 9 3.969 -6.304 -0.306 1.00 0.00 C ATOM 146 CD ARG A 9 4.250 -7.713 0.234 1.00 0.00 C ATOM 147 NE ARG A 9 3.537 -8.746 -0.540 1.00 0.00 N ATOM 148 CZ ARG A 9 2.489 -9.451 -0.148 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.832 -9.191 0.946 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.076 -10.457 -0.864 1.00 0.00 N ATOM 0 H ARG A 9 2.679 -3.771 1.881 1.00 0.00 H new ATOM 0 HA ARG A 9 4.464 -6.018 2.507 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.532 -4.263 0.009 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.765 -5.425 0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.896 -6.115 -0.282 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.280 -6.247 -1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.322 -7.908 0.201 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.948 -7.769 1.280 1.00 0.00 H new ATOM 0 HE ARG A 9 3.890 -8.937 -1.478 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.120 -8.415 1.542 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.029 -9.763 1.207 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.561 -10.702 -1.727 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.268 -11.001 -0.561 1.00 0.00 H new ATOM 164 N MET A 10 6.450 -4.263 2.811 1.00 0.00 N ATOM 165 CA MET A 10 7.418 -3.301 3.350 1.00 0.00 C ATOM 166 C MET A 10 8.849 -3.605 2.878 1.00 0.00 C ATOM 167 O MET A 10 9.301 -4.753 2.904 1.00 0.00 O ATOM 168 CB MET A 10 7.339 -3.284 4.889 1.00 0.00 C ATOM 169 CG MET A 10 8.126 -2.118 5.504 1.00 0.00 C ATOM 170 SD MET A 10 8.164 -2.082 7.317 1.00 0.00 S ATOM 171 CE MET A 10 9.353 -3.416 7.635 1.00 0.00 C ATOM 0 H MET A 10 6.863 -5.166 2.576 1.00 0.00 H new ATOM 0 HA MET A 10 7.160 -2.313 2.970 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.295 -3.216 5.196 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.725 -4.225 5.280 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.151 -2.159 5.136 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.696 -1.182 5.147 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.939 -4.105 8.371 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.554 -3.953 6.708 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.282 -2.992 8.017 1.00 0.00 H new ATOM 181 N PHE A 11 9.559 -2.561 2.451 1.00 0.00 N ATOM 182 CA PHE A 11 10.975 -2.575 2.079 1.00 0.00 C ATOM 183 C PHE A 11 11.958 -2.738 3.252 1.00 0.00 C ATOM 184 O PHE A 11 11.626 -2.421 4.398 1.00 0.00 O ATOM 185 CB PHE A 11 11.294 -1.324 1.246 1.00 0.00 C ATOM 186 CG PHE A 11 10.660 -1.282 -0.132 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.170 -2.075 -1.177 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.573 -0.422 -0.384 1.00 0.00 C ATOM 189 CE1 PHE A 11 10.605 -2.000 -2.465 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.015 -0.339 -1.670 1.00 0.00 C ATOM 191 CZ PHE A 11 9.530 -1.128 -2.712 1.00 0.00 C ATOM 0 H PHE A 11 9.142 -1.636 2.350 1.00 0.00 H new ATOM 0 HA PHE A 11 11.127 -3.476 1.484 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.971 -0.445 1.803 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.376 -1.250 1.132 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.998 -2.743 -0.991 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.166 0.177 0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.998 -2.612 -3.263 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.190 0.332 -1.858 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.101 -1.065 -3.701 1.00 0.00 H new ATOM 201 N ALA A 12 13.197 -3.158 2.975 1.00 0.00 N ATOM 202 CA ALA A 12 14.248 -3.336 3.988 1.00 0.00 C ATOM 203 C ALA A 12 14.647 -2.032 4.724 1.00 0.00 C ATOM 204 O ALA A 12 15.150 -2.085 5.850 1.00 0.00 O ATOM 205 CB ALA A 12 15.461 -3.973 3.297 1.00 0.00 C ATOM 0 H ALA A 12 13.504 -3.387 2.030 1.00 0.00 H new ATOM 0 HA ALA A 12 13.854 -3.982 4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.260 -4.118 4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 12 15.175 -4.937 2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.811 -3.318 2.500 1.00 0.00 H new ATOM 211 N ASN A 13 14.399 -0.865 4.116 1.00 0.00 N ATOM 212 CA ASN A 13 14.596 0.463 4.718 1.00 0.00 C ATOM 213 C ASN A 13 13.441 0.920 5.649 1.00 0.00 C ATOM 214 O ASN A 13 13.523 2.005 6.233 1.00 0.00 O ATOM 215 CB ASN A 13 14.870 1.488 3.592 1.00 0.00 C ATOM 216 CG ASN A 13 13.722 1.663 2.607 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.588 1.282 2.889 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.990 2.266 1.461 1.00 0.00 N ATOM 0 H ASN A 13 14.044 -0.816 3.161 1.00 0.00 H new ATOM 0 HA ASN A 13 15.459 0.396 5.380 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.095 2.454 4.044 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.759 1.178 3.043 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.245 2.426 0.783 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.941 2.571 1.255 1.00 0.00 H new ATOM 224 N GLY A 14 12.366 0.131 5.783 1.00 0.00 N ATOM 225 CA GLY A 14 11.185 0.458 6.596 1.00 0.00 C ATOM 226 C GLY A 14 10.076 1.236 5.868 1.00 0.00 C ATOM 227 O GLY A 14 9.238 1.856 6.527 1.00 0.00 O ATOM 0 H GLY A 14 12.291 -0.774 5.318 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.762 -0.470 6.980 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.509 1.042 7.458 1.00 0.00 H new ATOM 231 N THR A 15 10.037 1.208 4.531 1.00 0.00 N ATOM 232 CA THR A 15 9.018 1.889 3.707 1.00 0.00 C ATOM 233 C THR A 15 7.882 0.929 3.362 1.00 0.00 C ATOM 234 O THR A 15 8.130 -0.137 2.803 1.00 0.00 O ATOM 235 CB THR A 15 9.644 2.406 2.402 1.00 0.00 C ATOM 236 OG1 THR A 15 10.712 3.282 2.674 1.00 0.00 O ATOM 237 CG2 THR A 15 8.658 3.125 1.491 1.00 0.00 C ATOM 0 H THR A 15 10.726 0.702 3.975 1.00 0.00 H new ATOM 0 HA THR A 15 8.625 2.727 4.282 1.00 0.00 H new ATOM 0 HB THR A 15 9.992 1.515 1.880 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.501 2.764 2.938 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.173 3.461 0.591 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.853 2.443 1.216 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.241 3.986 2.013 1.00 0.00 H new ATOM 245 N VAL A 16 6.633 1.302 3.651 1.00 0.00 N ATOM 246 CA VAL A 16 5.448 0.438 3.468 1.00 0.00 C ATOM 247 C VAL A 16 4.816 0.733 2.104 1.00 0.00 C ATOM 248 O VAL A 16 4.769 1.883 1.657 1.00 0.00 O ATOM 249 CB VAL A 16 4.431 0.684 4.605 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.049 0.053 4.372 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.964 0.119 5.928 1.00 0.00 C ATOM 0 H VAL A 16 6.406 2.224 4.024 1.00 0.00 H new ATOM 0 HA VAL A 16 5.749 -0.609 3.502 1.00 0.00 H new ATOM 0 HB VAL A 16 4.308 1.767 4.634 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.400 0.276 5.219 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.611 0.462 3.462 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.155 -1.027 4.270 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.237 0.300 6.720 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.130 -0.953 5.825 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.904 0.609 6.180 1.00 0.00 H new ATOM 261 N TYR A 17 4.313 -0.316 1.449 1.00 0.00 N ATOM 262 CA TYR A 17 3.587 -0.235 0.177 1.00 0.00 C ATOM 263 C TYR A 17 2.500 -1.325 0.109 1.00 0.00 C ATOM 264 O TYR A 17 2.327 -2.128 1.032 1.00 0.00 O ATOM 265 CB TYR A 17 4.586 -0.339 -0.996 1.00 0.00 C ATOM 266 CG TYR A 17 5.331 -1.654 -1.173 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.474 -1.925 -0.394 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.941 -2.564 -2.181 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.249 -3.075 -0.645 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.714 -3.715 -2.434 1.00 0.00 C ATOM 271 CZ TYR A 17 6.879 -3.964 -1.678 1.00 0.00 C ATOM 272 OH TYR A 17 7.628 -5.071 -1.932 1.00 0.00 O ATOM 0 H TYR A 17 4.401 -1.271 1.797 1.00 0.00 H new ATOM 0 HA TYR A 17 3.081 0.728 0.103 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.043 -0.134 -1.919 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.326 0.453 -0.878 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.757 -1.248 0.399 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.048 -2.377 -2.759 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.126 -3.276 -0.047 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.414 -4.407 -3.207 1.00 0.00 H new ATOM 0 HH TYR A 17 7.230 -5.572 -2.674 1.00 0.00 H new ATOM 282 N TYR A 18 1.766 -1.354 -0.999 1.00 0.00 N ATOM 283 CA TYR A 18 0.694 -2.303 -1.296 1.00 0.00 C ATOM 284 C TYR A 18 1.010 -3.090 -2.569 1.00 0.00 C ATOM 285 O TYR A 18 1.548 -2.538 -3.533 1.00 0.00 O ATOM 286 CB TYR A 18 -0.647 -1.560 -1.399 1.00 0.00 C ATOM 287 CG TYR A 18 -1.054 -0.838 -0.126 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.845 -1.491 0.840 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.628 0.488 0.094 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.207 -0.822 2.025 1.00 0.00 C ATOM 291 CE2 TYR A 18 -0.972 1.152 1.287 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.765 0.499 2.254 1.00 0.00 C ATOM 293 OH TYR A 18 -2.104 1.148 3.401 1.00 0.00 O ATOM 0 H TYR A 18 1.909 -0.683 -1.754 1.00 0.00 H new ATOM 0 HA TYR A 18 0.616 -3.025 -0.483 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.588 -0.836 -2.212 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.427 -2.274 -1.664 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.174 -2.506 0.671 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.037 0.995 -0.654 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.823 -1.320 2.759 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.629 2.161 1.462 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.715 2.047 3.395 1.00 0.00 H new ATOM 303 N PHE A 19 0.668 -4.377 -2.586 1.00 0.00 N ATOM 304 CA PHE A 19 0.941 -5.297 -3.687 1.00 0.00 C ATOM 305 C PHE A 19 -0.236 -6.235 -3.971 1.00 0.00 C ATOM 306 O PHE A 19 -0.846 -6.765 -3.041 1.00 0.00 O ATOM 307 CB PHE A 19 2.230 -6.073 -3.404 1.00 0.00 C ATOM 308 CG PHE A 19 2.555 -7.091 -4.472 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.057 -6.629 -5.698 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.310 -8.465 -4.284 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.302 -7.525 -6.745 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.585 -9.370 -5.325 1.00 0.00 C ATOM 313 CZ PHE A 19 3.078 -8.901 -6.559 1.00 0.00 C ATOM 0 H PHE A 19 0.178 -4.821 -1.810 1.00 0.00 H new ATOM 0 HA PHE A 19 1.078 -4.708 -4.594 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.058 -5.370 -3.316 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.139 -6.580 -2.443 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.255 -5.576 -5.835 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.913 -8.822 -3.345 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.663 -7.160 -7.695 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.418 -10.427 -5.178 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.283 -9.596 -7.360 1.00 0.00 H new ATOM 323 N ASN A 20 -0.559 -6.450 -5.245 1.00 0.00 N ATOM 324 CA ASN A 20 -1.638 -7.332 -5.666 1.00 0.00 C ATOM 325 C ASN A 20 -1.083 -8.699 -6.102 1.00 0.00 C ATOM 326 O ASN A 20 -0.408 -8.800 -7.127 1.00 0.00 O ATOM 327 CB ASN A 20 -2.439 -6.631 -6.769 1.00 0.00 C ATOM 328 CG ASN A 20 -3.770 -7.324 -6.973 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.837 -8.528 -7.160 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.859 -6.597 -6.946 1.00 0.00 N ATOM 0 H ASN A 20 -0.069 -6.008 -6.023 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.313 -7.535 -4.835 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.602 -5.587 -6.502 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.872 -6.637 -7.700 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.769 -7.037 -7.082 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.797 -5.591 -6.789 1.00 0.00 H new ATOM 337 N HIS A 21 -1.384 -9.766 -5.354 1.00 0.00 N ATOM 338 CA HIS A 21 -0.863 -11.113 -5.647 1.00 0.00 C ATOM 339 C HIS A 21 -1.562 -11.799 -6.839 1.00 0.00 C ATOM 340 O HIS A 21 -1.014 -12.740 -7.419 1.00 0.00 O ATOM 341 CB HIS A 21 -0.893 -11.970 -4.368 1.00 0.00 C ATOM 342 CG HIS A 21 -2.163 -12.754 -4.122 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.359 -14.095 -4.471 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.283 -12.301 -3.487 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.588 -14.418 -4.030 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.164 -13.359 -3.435 1.00 0.00 N ATOM 0 H HIS A 21 -1.990 -9.725 -4.535 1.00 0.00 H new ATOM 0 HA HIS A 21 0.173 -11.004 -5.969 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.059 -12.671 -4.405 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.722 -11.316 -3.513 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.447 -11.306 -3.100 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.047 -15.390 -4.138 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.094 -13.342 -3.017 1.00 0.00 H new ATOM 354 N ILE A 22 -2.747 -11.316 -7.230 1.00 0.00 N ATOM 355 CA ILE A 22 -3.559 -11.827 -8.346 1.00 0.00 C ATOM 356 C ILE A 22 -3.110 -11.209 -9.682 1.00 0.00 C ATOM 357 O ILE A 22 -3.040 -11.903 -10.700 1.00 0.00 O ATOM 358 CB ILE A 22 -5.051 -11.514 -8.065 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.537 -12.078 -6.704 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.963 -11.982 -9.211 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.681 -13.601 -6.634 1.00 0.00 C ATOM 0 H ILE A 22 -3.187 -10.525 -6.759 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.424 -12.906 -8.427 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.121 -10.428 -8.003 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.839 -11.761 -5.929 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.501 -11.628 -6.468 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.999 -11.743 -8.972 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.677 -11.476 -10.133 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.860 -13.059 -9.341 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.026 -13.889 -5.641 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.404 -13.933 -7.379 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.716 -14.067 -6.832 1.00 0.00 H new ATOM 373 N THR A 23 -2.789 -9.911 -9.676 1.00 0.00 N ATOM 374 CA THR A 23 -2.491 -9.087 -10.869 1.00 0.00 C ATOM 375 C THR A 23 -1.040 -8.623 -11.033 1.00 0.00 C ATOM 376 O THR A 23 -0.678 -8.086 -12.082 1.00 0.00 O ATOM 377 CB THR A 23 -3.458 -7.895 -10.978 1.00 0.00 C ATOM 378 OG1 THR A 23 -3.048 -6.875 -10.097 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.912 -8.205 -10.630 1.00 0.00 C ATOM 0 H THR A 23 -2.725 -9.377 -8.809 1.00 0.00 H new ATOM 0 HA THR A 23 -2.646 -9.776 -11.700 1.00 0.00 H new ATOM 0 HB THR A 23 -3.421 -7.607 -12.029 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.663 -6.115 -10.168 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.512 -7.302 -10.737 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.291 -8.975 -11.302 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.972 -8.560 -9.601 1.00 0.00 H new ATOM 387 N ASN A 24 -0.203 -8.829 -10.011 1.00 0.00 N ATOM 388 CA ASN A 24 1.175 -8.330 -9.887 1.00 0.00 C ATOM 389 C ASN A 24 1.321 -6.789 -9.888 1.00 0.00 C ATOM 390 O ASN A 24 2.437 -6.276 -10.020 1.00 0.00 O ATOM 391 CB ASN A 24 2.115 -9.062 -10.869 1.00 0.00 C ATOM 392 CG ASN A 24 2.110 -10.570 -10.669 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.482 -11.085 -9.623 1.00 0.00 O ATOM 394 ND2 ASN A 24 1.734 -11.330 -11.674 1.00 0.00 N ATOM 0 H ASN A 24 -0.483 -9.380 -9.200 1.00 0.00 H new ATOM 0 HA ASN A 24 1.502 -8.585 -8.879 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.815 -8.834 -11.892 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.130 -8.686 -10.743 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.753 -12.346 -11.580 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.423 -10.904 -12.547 1.00 0.00 H new ATOM 401 N ALA A 25 0.225 -6.035 -9.726 1.00 0.00 N ATOM 402 CA ALA A 25 0.264 -4.580 -9.545 1.00 0.00 C ATOM 403 C ALA A 25 0.877 -4.165 -8.185 1.00 0.00 C ATOM 404 O ALA A 25 0.839 -4.925 -7.215 1.00 0.00 O ATOM 405 CB ALA A 25 -1.157 -4.029 -9.716 1.00 0.00 C ATOM 0 H ALA A 25 -0.719 -6.421 -9.717 1.00 0.00 H new ATOM 0 HA ALA A 25 0.920 -4.151 -10.302 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.146 -2.947 -9.584 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.523 -4.269 -10.714 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.814 -4.478 -8.971 1.00 0.00 H new ATOM 411 N SER A 26 1.405 -2.941 -8.096 1.00 0.00 N ATOM 412 CA SER A 26 1.967 -2.348 -6.866 1.00 0.00 C ATOM 413 C SER A 26 1.646 -0.853 -6.735 1.00 0.00 C ATOM 414 O SER A 26 1.607 -0.139 -7.740 1.00 0.00 O ATOM 415 CB SER A 26 3.486 -2.560 -6.771 1.00 0.00 C ATOM 416 OG SER A 26 4.168 -2.106 -7.934 1.00 0.00 O ATOM 0 H SER A 26 1.458 -2.312 -8.897 1.00 0.00 H new ATOM 0 HA SER A 26 1.487 -2.872 -6.040 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.870 -2.033 -5.898 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.694 -3.619 -6.621 1.00 0.00 H new ATOM 0 HG SER A 26 5.130 -2.259 -7.829 1.00 0.00 H new ATOM 422 N GLN A 27 1.468 -0.365 -5.503 1.00 0.00 N ATOM 423 CA GLN A 27 1.224 1.051 -5.187 1.00 0.00 C ATOM 424 C GLN A 27 1.847 1.504 -3.860 1.00 0.00 C ATOM 425 O GLN A 27 1.794 0.787 -2.862 1.00 0.00 O ATOM 426 CB GLN A 27 -0.286 1.349 -5.108 1.00 0.00 C ATOM 427 CG GLN A 27 -0.989 1.441 -6.466 1.00 0.00 C ATOM 428 CD GLN A 27 -2.454 1.889 -6.398 1.00 0.00 C ATOM 429 OE1 GLN A 27 -3.179 1.833 -7.384 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.948 2.428 -5.300 1.00 0.00 N ATOM 0 H GLN A 27 1.490 -0.958 -4.674 1.00 0.00 H new ATOM 0 HA GLN A 27 1.697 1.601 -6.001 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.767 0.569 -4.517 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.430 2.288 -4.574 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.439 2.138 -7.099 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.943 0.466 -6.951 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.373 2.491 -4.460 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.905 2.781 -5.291 1.00 0.00 H new ATOM 439 N PHE A 28 2.371 2.732 -3.831 1.00 0.00 N ATOM 440 CA PHE A 28 2.798 3.403 -2.595 1.00 0.00 C ATOM 441 C PHE A 28 1.656 3.991 -1.743 1.00 0.00 C ATOM 442 O PHE A 28 1.818 4.244 -0.548 1.00 0.00 O ATOM 443 CB PHE A 28 3.918 4.414 -2.877 1.00 0.00 C ATOM 444 CG PHE A 28 5.281 3.786 -3.117 1.00 0.00 C ATOM 445 CD1 PHE A 28 6.139 3.521 -2.032 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.698 3.479 -4.428 1.00 0.00 C ATOM 447 CE1 PHE A 28 7.412 2.966 -2.259 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.968 2.916 -4.652 1.00 0.00 C ATOM 449 CZ PHE A 28 7.826 2.662 -3.568 1.00 0.00 C ATOM 0 H PHE A 28 2.513 3.295 -4.670 1.00 0.00 H new ATOM 0 HA PHE A 28 3.205 2.617 -1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.645 5.007 -3.750 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.991 5.102 -2.035 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.820 3.744 -1.025 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.041 3.676 -5.262 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.072 2.773 -1.426 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.284 2.679 -5.657 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.802 2.234 -3.740 1.00 0.00 H new ATOM 459 N GLU A 29 0.489 4.192 -2.369 1.00 0.00 N ATOM 460 CA GLU A 29 -0.757 4.682 -1.762 1.00 0.00 C ATOM 461 C GLU A 29 -1.831 3.582 -1.687 1.00 0.00 C ATOM 462 O GLU A 29 -1.902 2.707 -2.558 1.00 0.00 O ATOM 463 CB GLU A 29 -1.227 5.937 -2.530 1.00 0.00 C ATOM 464 CG GLU A 29 -2.656 6.461 -2.282 1.00 0.00 C ATOM 465 CD GLU A 29 -2.986 6.887 -0.834 1.00 0.00 C ATOM 466 OE1 GLU A 29 -3.986 7.622 -0.644 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.282 6.487 0.123 1.00 0.00 O ATOM 0 H GLU A 29 0.382 4.007 -3.366 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.571 4.965 -0.726 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.533 6.745 -2.300 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.131 5.729 -3.596 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.826 7.315 -2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.362 5.685 -2.580 1.00 0.00 H new ATOM 474 N ARG A 30 -2.682 3.635 -0.654 1.00 0.00 N ATOM 475 CA ARG A 30 -3.716 2.631 -0.352 1.00 0.00 C ATOM 476 C ARG A 30 -4.687 2.421 -1.542 1.00 0.00 C ATOM 477 O ARG A 30 -5.307 3.393 -1.988 1.00 0.00 O ATOM 478 CB ARG A 30 -4.388 3.023 0.980 1.00 0.00 C ATOM 479 CG ARG A 30 -5.508 2.075 1.435 1.00 0.00 C ATOM 480 CD ARG A 30 -6.896 2.560 0.986 1.00 0.00 C ATOM 481 NE ARG A 30 -7.737 1.455 0.504 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.404 0.562 1.204 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.377 0.501 2.504 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.124 -0.324 0.589 1.00 0.00 N ATOM 0 H ARG A 30 -2.671 4.402 0.018 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.273 1.644 -0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.626 3.063 1.758 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.798 4.028 0.883 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.325 1.079 1.032 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.489 1.988 2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.393 3.057 1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.782 3.301 0.195 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.814 1.369 -0.509 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.817 1.169 3.034 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.916 -0.214 2.992 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.170 -0.325 -0.430 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.644 -1.019 1.124 1.00 0.00 H new ATOM 498 N PRO A 31 -4.824 1.191 -2.081 1.00 0.00 N ATOM 499 CA PRO A 31 -5.540 0.911 -3.333 1.00 0.00 C ATOM 500 C PRO A 31 -7.071 0.917 -3.203 1.00 0.00 C ATOM 501 O PRO A 31 -7.626 0.588 -2.153 1.00 0.00 O ATOM 502 CB PRO A 31 -5.021 -0.457 -3.796 1.00 0.00 C ATOM 503 CG PRO A 31 -4.704 -1.154 -2.477 1.00 0.00 C ATOM 504 CD PRO A 31 -4.157 -0.019 -1.623 1.00 0.00 C ATOM 0 HA PRO A 31 -5.346 1.704 -4.055 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.769 -1.001 -4.373 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.138 -0.363 -4.428 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.592 -1.604 -2.033 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.973 -1.952 -2.606 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.355 -0.197 -0.566 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.076 0.066 -1.735 1.00 0.00 H new