USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 208 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 16 ASN : amide:sc= -4.13 K(o=-4.4,f=-15!) USER MOD Set 1.2: A 20 THR OG1 : rot 94:sc= -0.263 USER MOD Set 2.1: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 17 GLN : amide:sc= -2.7! C(o=-2.7!,f=-2.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -108:sc= -0.0649 (180deg=-1.33) USER MOD Single : A 10 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.07) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 25 MET CE :methyl 166:sc=-0.000705 (180deg=-0.284) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0425 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.642 -2.769 -6.216 1.00 0.00 N ATOM 2 CA GLY A 1 -17.820 -2.726 -5.305 1.00 0.00 C ATOM 3 C GLY A 1 -17.823 -1.494 -4.421 1.00 0.00 C ATOM 4 O GLY A 1 -17.706 -0.370 -4.911 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.685 -3.629 -6.799 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.649 -1.932 -6.833 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.768 -2.776 -5.653 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.735 -2.747 -5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.825 -3.619 -4.679 1.00 0.00 H new ATOM 10 N SER A 2 -17.959 -1.705 -3.116 1.00 0.00 N ATOM 11 CA SER A 2 -17.979 -0.603 -2.162 1.00 0.00 C ATOM 12 C SER A 2 -16.623 -0.451 -1.479 1.00 0.00 C ATOM 13 O SER A 2 -16.241 -1.275 -0.647 1.00 0.00 O ATOM 14 CB SER A 2 -19.069 -0.828 -1.113 1.00 0.00 C ATOM 15 OG SER A 2 -19.308 0.350 -0.363 1.00 0.00 O ATOM 0 H SER A 2 -18.057 -2.629 -2.695 1.00 0.00 H new ATOM 0 HA SER A 2 -18.196 0.315 -2.709 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.990 -1.143 -1.603 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.772 -1.635 -0.443 1.00 0.00 H new ATOM 0 HG SER A 2 -20.010 0.179 0.299 1.00 0.00 H new ATOM 21 N THR A 3 -15.903 0.607 -1.834 1.00 0.00 N ATOM 22 CA THR A 3 -14.589 0.868 -1.255 1.00 0.00 C ATOM 23 C THR A 3 -14.713 1.278 0.209 1.00 0.00 C ATOM 24 O THR A 3 -15.455 2.201 0.546 1.00 0.00 O ATOM 25 CB THR A 3 -13.869 1.961 -2.044 1.00 0.00 C ATOM 26 OG1 THR A 3 -13.957 1.716 -3.437 1.00 0.00 O ATOM 27 CG2 THR A 3 -12.402 2.085 -1.692 1.00 0.00 C ATOM 0 H THR A 3 -16.206 1.298 -2.520 1.00 0.00 H new ATOM 0 HA THR A 3 -14.006 -0.051 -1.308 1.00 0.00 H new ATOM 0 HB THR A 3 -14.371 2.890 -1.774 1.00 0.00 H new ATOM 0 HG1 THR A 3 -13.492 2.428 -3.924 1.00 0.00 H new ATOM 0 HG21 THR A 3 -11.951 2.879 -2.288 1.00 0.00 H new ATOM 0 HG22 THR A 3 -12.301 2.324 -0.633 1.00 0.00 H new ATOM 0 HG23 THR A 3 -11.897 1.142 -1.901 1.00 0.00 H new ATOM 35 N SER A 4 -13.980 0.586 1.076 1.00 0.00 N ATOM 36 CA SER A 4 -14.006 0.879 2.504 1.00 0.00 C ATOM 37 C SER A 4 -13.078 2.042 2.838 1.00 0.00 C ATOM 38 O SER A 4 -13.532 3.155 3.103 1.00 0.00 O ATOM 39 CB SER A 4 -13.602 -0.359 3.308 1.00 0.00 C ATOM 40 OG SER A 4 -14.733 -1.148 3.632 1.00 0.00 O ATOM 0 H SER A 4 -13.361 -0.181 0.814 1.00 0.00 H new ATOM 0 HA SER A 4 -15.024 1.162 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.892 -0.954 2.733 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.094 -0.053 4.223 1.00 0.00 H new ATOM 0 HG SER A 4 -14.448 -1.934 4.144 1.00 0.00 H new ATOM 46 N ALA A 5 -11.775 1.776 2.825 1.00 0.00 N ATOM 47 CA ALA A 5 -10.783 2.801 3.126 1.00 0.00 C ATOM 48 C ALA A 5 -9.421 2.432 2.549 1.00 0.00 C ATOM 49 O ALA A 5 -8.893 1.354 2.816 1.00 0.00 O ATOM 50 CB ALA A 5 -10.683 3.010 4.630 1.00 0.00 C ATOM 0 H ALA A 5 -11.383 0.860 2.609 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.104 3.733 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.939 3.778 4.842 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.651 3.326 5.019 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.387 2.076 5.108 1.00 0.00 H new ATOM 56 N MET A 6 -8.855 3.337 1.757 1.00 0.00 N ATOM 57 CA MET A 6 -7.556 3.111 1.142 1.00 0.00 C ATOM 58 C MET A 6 -6.442 3.223 2.175 1.00 0.00 C ATOM 59 O MET A 6 -6.696 3.499 3.348 1.00 0.00 O ATOM 60 CB MET A 6 -7.324 4.127 0.025 1.00 0.00 C ATOM 61 CG MET A 6 -8.104 3.829 -1.244 1.00 0.00 C ATOM 62 SD MET A 6 -8.770 5.315 -2.017 1.00 0.00 S ATOM 63 CE MET A 6 -10.436 5.322 -1.359 1.00 0.00 C ATOM 0 H MET A 6 -9.279 4.236 1.527 1.00 0.00 H new ATOM 0 HA MET A 6 -7.545 2.104 0.726 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.599 5.118 0.385 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.260 4.157 -0.212 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.454 3.316 -1.953 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.922 3.148 -1.011 1.00 0.00 H new ATOM 0 HE1 MET A 6 -11.140 5.058 -2.148 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.510 4.597 -0.549 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.673 6.316 -0.979 1.00 0.00 H new ATOM 73 N TRP A 7 -5.207 3.018 1.732 1.00 0.00 N ATOM 74 CA TRP A 7 -4.058 3.110 2.627 1.00 0.00 C ATOM 75 C TRP A 7 -2.881 3.801 1.955 1.00 0.00 C ATOM 76 O TRP A 7 -2.815 3.901 0.730 1.00 0.00 O ATOM 77 CB TRP A 7 -3.633 1.728 3.134 1.00 0.00 C ATOM 78 CG TRP A 7 -3.368 0.716 2.053 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.294 -0.023 1.370 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.086 0.317 1.548 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.664 -0.856 0.472 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.311 -0.664 0.563 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.769 0.695 1.831 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.271 -1.272 -0.135 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.263 0.092 1.133 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.007 -0.882 0.161 1.00 0.00 C ATOM 0 H TRP A 7 -4.976 2.788 0.765 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.369 3.712 3.481 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.732 1.839 3.738 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.412 1.342 3.791 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.363 0.038 1.514 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.129 -1.509 -0.158 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.561 1.444 2.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.466 -2.025 -0.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.283 0.378 1.342 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.834 -1.335 -0.366 1.00 0.00 H new ATOM 97 N ALA A 8 -1.951 4.269 2.777 1.00 0.00 N ATOM 98 CA ALA A 8 -0.759 4.949 2.285 1.00 0.00 C ATOM 99 C ALA A 8 0.471 4.074 2.487 1.00 0.00 C ATOM 100 O ALA A 8 0.836 3.750 3.617 1.00 0.00 O ATOM 101 CB ALA A 8 -0.583 6.287 2.989 1.00 0.00 C ATOM 0 H ALA A 8 -1.999 4.190 3.793 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.880 5.134 1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.311 6.782 2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.453 6.915 2.800 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.481 6.123 4.062 1.00 0.00 H new ATOM 107 N CYS A 9 1.101 3.686 1.386 1.00 0.00 N ATOM 108 CA CYS A 9 2.280 2.839 1.439 1.00 0.00 C ATOM 109 C CYS A 9 3.452 3.557 2.088 1.00 0.00 C ATOM 110 O CYS A 9 3.480 4.786 2.163 1.00 0.00 O ATOM 111 CB CYS A 9 2.665 2.383 0.036 1.00 0.00 C ATOM 112 SG CYS A 9 3.850 1.014 0.004 1.00 0.00 S ATOM 0 H CYS A 9 0.812 3.947 0.443 1.00 0.00 H new ATOM 0 HA CYS A 9 2.036 1.969 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.763 2.082 -0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.088 3.229 -0.506 1.00 0.00 H new ATOM 117 N GLN A 10 4.426 2.781 2.549 1.00 0.00 N ATOM 118 CA GLN A 10 5.608 3.340 3.182 1.00 0.00 C ATOM 119 C GLN A 10 6.864 2.977 2.393 1.00 0.00 C ATOM 120 O GLN A 10 7.932 2.770 2.969 1.00 0.00 O ATOM 121 CB GLN A 10 5.730 2.839 4.623 1.00 0.00 C ATOM 122 CG GLN A 10 5.852 1.328 4.733 1.00 0.00 C ATOM 123 CD GLN A 10 4.509 0.645 4.901 1.00 0.00 C ATOM 124 OE1 GLN A 10 3.850 0.790 5.930 1.00 0.00 O ATOM 125 NE2 GLN A 10 4.096 -0.104 3.885 1.00 0.00 N ATOM 0 H GLN A 10 4.418 1.762 2.495 1.00 0.00 H new ATOM 0 HA GLN A 10 5.507 4.425 3.194 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.602 3.300 5.087 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.857 3.167 5.188 1.00 0.00 H new ATOM 0 HG2 GLN A 10 6.343 0.941 3.840 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.490 1.080 5.581 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.675 -0.196 3.051 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.199 -0.587 3.939 1.00 0.00 H new ATOM 134 N HIS A 11 6.727 2.911 1.071 1.00 0.00 N ATOM 135 CA HIS A 11 7.846 2.585 0.198 1.00 0.00 C ATOM 136 C HIS A 11 7.818 3.494 -1.019 1.00 0.00 C ATOM 137 O HIS A 11 8.752 4.257 -1.265 1.00 0.00 O ATOM 138 CB HIS A 11 7.781 1.119 -0.236 1.00 0.00 C ATOM 139 CG HIS A 11 9.125 0.472 -0.364 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.980 0.729 -1.411 1.00 0.00 N ATOM 141 CD2 HIS A 11 9.750 -0.423 0.429 1.00 0.00 C ATOM 142 CE1 HIS A 11 11.088 0.015 -1.254 1.00 0.00 C ATOM 143 NE2 HIS A 11 10.971 -0.691 -0.145 1.00 0.00 N ATOM 0 H HIS A 11 5.848 3.080 0.582 1.00 0.00 H new ATOM 0 HA HIS A 11 8.778 2.738 0.743 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.186 0.561 0.487 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.263 1.055 -1.193 1.00 0.00 H new ATOM 0 HD2 HIS A 11 9.364 -0.849 1.343 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.939 0.012 -1.919 1.00 0.00 H new ATOM 0 HE2 HIS A 11 11.672 -1.332 0.226 1.00 0.00 H new ATOM 152 N CYS A 12 6.719 3.429 -1.760 1.00 0.00 N ATOM 153 CA CYS A 12 6.536 4.259 -2.926 1.00 0.00 C ATOM 154 C CYS A 12 5.957 5.603 -2.505 1.00 0.00 C ATOM 155 O CYS A 12 6.274 6.640 -3.083 1.00 0.00 O ATOM 156 CB CYS A 12 5.603 3.573 -3.915 1.00 0.00 C ATOM 157 SG CYS A 12 4.075 2.933 -3.197 1.00 0.00 S ATOM 0 H CYS A 12 5.939 2.801 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 12 7.500 4.418 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.348 4.281 -4.704 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.139 2.749 -4.387 1.00 0.00 H new ATOM 162 N THR A 13 5.114 5.557 -1.473 1.00 0.00 N ATOM 163 CA THR A 13 4.465 6.747 -0.911 1.00 0.00 C ATOM 164 C THR A 13 3.230 7.153 -1.712 1.00 0.00 C ATOM 165 O THR A 13 2.941 8.338 -1.879 1.00 0.00 O ATOM 166 CB THR A 13 5.463 7.915 -0.788 1.00 0.00 C ATOM 167 OG1 THR A 13 5.166 8.701 0.351 1.00 0.00 O ATOM 168 CG2 THR A 13 5.501 8.852 -1.983 1.00 0.00 C ATOM 0 H THR A 13 4.859 4.690 -1.000 1.00 0.00 H new ATOM 0 HA THR A 13 4.125 6.489 0.092 1.00 0.00 H new ATOM 0 HB THR A 13 6.437 7.430 -0.716 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.809 9.438 0.417 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.232 9.641 -1.804 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.782 8.293 -2.875 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.516 9.296 -2.129 1.00 0.00 H new ATOM 176 N PHE A 14 2.493 6.158 -2.187 1.00 0.00 N ATOM 177 CA PHE A 14 1.283 6.401 -2.950 1.00 0.00 C ATOM 178 C PHE A 14 0.083 5.783 -2.250 1.00 0.00 C ATOM 179 O PHE A 14 0.233 4.963 -1.344 1.00 0.00 O ATOM 180 CB PHE A 14 1.423 5.824 -4.356 1.00 0.00 C ATOM 181 CG PHE A 14 0.243 6.092 -5.246 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.098 7.389 -5.595 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.524 5.046 -5.735 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.181 7.638 -6.416 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.609 5.289 -6.554 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.939 6.587 -6.896 1.00 0.00 C ATOM 0 H PHE A 14 2.716 5.172 -2.055 1.00 0.00 H new ATOM 0 HA PHE A 14 1.129 7.478 -3.024 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.317 6.239 -4.821 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.573 4.747 -4.282 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.489 8.215 -5.221 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.270 4.030 -5.473 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.435 8.653 -6.682 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.199 4.465 -6.927 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.787 6.779 -7.537 1.00 0.00 H new ATOM 196 N MET A 15 -1.102 6.175 -2.680 1.00 0.00 N ATOM 197 CA MET A 15 -2.333 5.653 -2.103 1.00 0.00 C ATOM 198 C MET A 15 -2.711 4.352 -2.777 1.00 0.00 C ATOM 199 O MET A 15 -2.360 4.109 -3.932 1.00 0.00 O ATOM 200 CB MET A 15 -3.467 6.672 -2.235 1.00 0.00 C ATOM 201 CG MET A 15 -4.749 6.248 -1.536 1.00 0.00 C ATOM 202 SD MET A 15 -5.992 7.554 -1.515 1.00 0.00 S ATOM 203 CE MET A 15 -5.439 8.525 -0.114 1.00 0.00 C ATOM 0 H MET A 15 -1.241 6.854 -3.428 1.00 0.00 H new ATOM 0 HA MET A 15 -2.167 5.465 -1.042 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.137 7.626 -1.824 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.676 6.836 -3.292 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.158 5.370 -2.036 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.520 5.953 -0.512 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.109 9.373 0.028 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.443 7.905 0.783 1.00 0.00 H new ATOM 0 HE3 MET A 15 -4.428 8.888 -0.299 1.00 0.00 H new ATOM 213 N ASN A 16 -3.394 3.499 -2.035 1.00 0.00 N ATOM 214 CA ASN A 16 -3.778 2.202 -2.544 1.00 0.00 C ATOM 215 C ASN A 16 -5.195 1.827 -2.114 1.00 0.00 C ATOM 216 O ASN A 16 -5.676 2.276 -1.077 1.00 0.00 O ATOM 217 CB ASN A 16 -2.780 1.181 -2.026 1.00 0.00 C ATOM 218 CG ASN A 16 -2.476 0.097 -3.033 1.00 0.00 C ATOM 219 OD1 ASN A 16 -2.950 -1.029 -2.913 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.671 0.433 -4.031 1.00 0.00 N ATOM 0 H ASN A 16 -3.693 3.685 -1.078 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.773 2.225 -3.634 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.854 1.689 -1.755 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.172 0.726 -1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.422 -0.257 -4.740 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.301 1.382 -4.090 1.00 0.00 H new ATOM 227 N GLN A 17 -5.856 1.000 -2.920 1.00 0.00 N ATOM 228 CA GLN A 17 -7.218 0.568 -2.624 1.00 0.00 C ATOM 229 C GLN A 17 -7.267 -0.293 -1.361 1.00 0.00 C ATOM 230 O GLN A 17 -6.245 -0.811 -0.912 1.00 0.00 O ATOM 231 CB GLN A 17 -7.791 -0.204 -3.805 1.00 0.00 C ATOM 232 CG GLN A 17 -8.474 0.679 -4.838 1.00 0.00 C ATOM 233 CD GLN A 17 -9.840 1.159 -4.387 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.794 0.383 -4.323 1.00 0.00 O ATOM 235 NE2 GLN A 17 -9.941 2.445 -4.070 1.00 0.00 N ATOM 0 H GLN A 17 -5.470 0.616 -3.783 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.822 1.458 -2.449 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.988 -0.760 -4.289 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.508 -0.937 -3.435 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.841 1.542 -5.048 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.578 0.125 -5.771 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.124 3.053 -4.138 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.835 2.825 -3.759 1.00 0.00 H new ATOM 244 N PRO A 18 -8.465 -0.451 -0.767 1.00 0.00 N ATOM 245 CA PRO A 18 -8.649 -1.247 0.453 1.00 0.00 C ATOM 246 C PRO A 18 -8.529 -2.751 0.209 1.00 0.00 C ATOM 247 O PRO A 18 -8.495 -3.539 1.154 1.00 0.00 O ATOM 248 CB PRO A 18 -10.071 -0.895 0.892 1.00 0.00 C ATOM 249 CG PRO A 18 -10.770 -0.517 -0.367 1.00 0.00 C ATOM 250 CD PRO A 18 -9.734 0.139 -1.236 1.00 0.00 C ATOM 0 HA PRO A 18 -7.883 -1.024 1.195 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.557 -1.742 1.377 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.073 -0.074 1.608 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.192 -1.394 -0.857 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.597 0.164 -0.165 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.907 -0.068 -2.292 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.740 1.223 -1.119 1.00 0.00 H new ATOM 258 N GLY A 19 -8.463 -3.145 -1.059 1.00 0.00 N ATOM 259 CA GLY A 19 -8.344 -4.554 -1.390 1.00 0.00 C ATOM 260 C GLY A 19 -6.984 -4.897 -1.964 1.00 0.00 C ATOM 261 O GLY A 19 -6.631 -6.070 -2.094 1.00 0.00 O ATOM 0 H GLY A 19 -8.490 -2.516 -1.861 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.519 -5.151 -0.495 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.118 -4.823 -2.109 1.00 0.00 H new ATOM 265 N THR A 20 -6.220 -3.867 -2.308 1.00 0.00 N ATOM 266 CA THR A 20 -4.891 -4.046 -2.871 1.00 0.00 C ATOM 267 C THR A 20 -3.829 -3.999 -1.783 1.00 0.00 C ATOM 268 O THR A 20 -2.923 -3.171 -1.831 1.00 0.00 O ATOM 269 CB THR A 20 -4.616 -2.956 -3.902 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.167 -1.722 -3.481 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.185 -3.267 -5.263 1.00 0.00 C ATOM 0 H THR A 20 -6.503 -2.892 -2.205 1.00 0.00 H new ATOM 0 HA THR A 20 -4.851 -5.024 -3.351 1.00 0.00 H new ATOM 0 HB THR A 20 -3.530 -2.900 -3.983 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.483 -1.203 -3.008 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.954 -2.452 -5.949 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.747 -4.192 -5.638 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.266 -3.382 -5.188 1.00 0.00 H new ATOM 279 N GLY A 21 -3.938 -4.892 -0.805 1.00 0.00 N ATOM 280 CA GLY A 21 -2.967 -4.926 0.275 1.00 0.00 C ATOM 281 C GLY A 21 -1.545 -4.786 -0.226 1.00 0.00 C ATOM 282 O GLY A 21 -0.686 -4.238 0.461 1.00 0.00 O ATOM 0 H GLY A 21 -4.678 -5.591 -0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.182 -4.123 0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.067 -5.864 0.821 1.00 0.00 H new ATOM 286 N HIS A 22 -1.301 -5.269 -1.440 1.00 0.00 N ATOM 287 CA HIS A 22 0.022 -5.172 -2.031 1.00 0.00 C ATOM 288 C HIS A 22 0.293 -3.723 -2.433 1.00 0.00 C ATOM 289 O HIS A 22 0.433 -2.866 -1.570 1.00 0.00 O ATOM 290 CB HIS A 22 0.147 -6.119 -3.228 1.00 0.00 C ATOM 291 CG HIS A 22 0.261 -7.562 -2.842 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.733 -8.242 -2.170 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.259 -8.456 -3.037 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.351 -9.490 -1.967 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.854 -9.645 -2.484 1.00 0.00 N ATOM 0 H HIS A 22 -1.998 -5.727 -2.027 1.00 0.00 H new ATOM 0 HA HIS A 22 0.771 -5.474 -1.299 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.722 -5.992 -3.873 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.023 -5.838 -3.813 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.199 -8.268 -3.535 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.926 -10.253 -1.464 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.396 -10.509 -2.474 1.00 0.00 H new ATOM 304 N CYS A 23 0.353 -3.438 -3.731 1.00 0.00 N ATOM 305 CA CYS A 23 0.584 -2.077 -4.196 1.00 0.00 C ATOM 306 C CYS A 23 0.726 -2.024 -5.710 1.00 0.00 C ATOM 307 O CYS A 23 1.109 -3.005 -6.347 1.00 0.00 O ATOM 308 CB CYS A 23 1.827 -1.479 -3.540 1.00 0.00 C ATOM 309 SG CYS A 23 1.554 0.152 -2.811 1.00 0.00 S ATOM 0 H CYS A 23 0.245 -4.128 -4.474 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.286 -1.486 -3.910 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.180 -2.159 -2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.620 -1.406 -4.285 1.00 0.00 H new ATOM 314 N GLU A 24 0.428 -0.862 -6.276 1.00 0.00 N ATOM 315 CA GLU A 24 0.534 -0.659 -7.713 1.00 0.00 C ATOM 316 C GLU A 24 1.736 0.223 -8.031 1.00 0.00 C ATOM 317 O GLU A 24 1.782 0.881 -9.070 1.00 0.00 O ATOM 318 CB GLU A 24 -0.747 -0.023 -8.258 1.00 0.00 C ATOM 319 CG GLU A 24 -1.600 -0.980 -9.075 1.00 0.00 C ATOM 320 CD GLU A 24 -3.083 -0.809 -8.811 1.00 0.00 C ATOM 321 OE1 GLU A 24 -3.582 0.329 -8.941 1.00 0.00 O ATOM 322 OE2 GLU A 24 -3.746 -1.812 -8.474 1.00 0.00 O ATOM 0 H GLU A 24 0.110 -0.043 -5.758 1.00 0.00 H new ATOM 0 HA GLU A 24 0.672 -1.628 -8.193 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.338 0.356 -7.424 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.482 0.834 -8.877 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.403 -0.822 -10.135 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.310 -2.005 -8.846 1.00 0.00 H new ATOM 329 N MET A 25 2.712 0.228 -7.124 1.00 0.00 N ATOM 330 CA MET A 25 3.916 1.021 -7.300 1.00 0.00 C ATOM 331 C MET A 25 5.144 0.176 -6.999 1.00 0.00 C ATOM 332 O MET A 25 5.988 -0.040 -7.868 1.00 0.00 O ATOM 333 CB MET A 25 3.883 2.252 -6.392 1.00 0.00 C ATOM 334 CG MET A 25 4.009 3.567 -7.143 1.00 0.00 C ATOM 335 SD MET A 25 5.720 3.988 -7.524 1.00 0.00 S ATOM 336 CE MET A 25 5.839 3.427 -9.220 1.00 0.00 C ATOM 0 H MET A 25 2.687 -0.312 -6.259 1.00 0.00 H new ATOM 0 HA MET A 25 3.965 1.358 -8.335 1.00 0.00 H new ATOM 0 HB2 MET A 25 2.949 2.253 -5.829 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.693 2.179 -5.666 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.438 3.508 -8.070 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.567 4.365 -6.547 1.00 0.00 H new ATOM 0 HE1 MET A 25 6.741 3.835 -9.676 1.00 0.00 H new ATOM 0 HE2 MET A 25 5.882 2.338 -9.241 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.966 3.766 -9.778 1.00 0.00 H new ATOM 346 N CYS A 26 5.239 -0.313 -5.763 1.00 0.00 N ATOM 347 CA CYS A 26 6.360 -1.138 -5.372 1.00 0.00 C ATOM 348 C CYS A 26 6.132 -2.593 -5.773 1.00 0.00 C ATOM 349 O CYS A 26 7.002 -3.217 -6.381 1.00 0.00 O ATOM 350 CB CYS A 26 6.593 -1.042 -3.866 1.00 0.00 C ATOM 351 SG CYS A 26 5.097 -1.104 -2.856 1.00 0.00 S ATOM 0 H CYS A 26 4.553 -0.148 -5.026 1.00 0.00 H new ATOM 0 HA CYS A 26 7.245 -0.771 -5.892 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.252 -1.856 -3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.118 -0.111 -3.654 1.00 0.00 H new ATOM 356 N SER A 27 4.963 -3.128 -5.404 1.00 0.00 N ATOM 357 CA SER A 27 4.594 -4.519 -5.691 1.00 0.00 C ATOM 358 C SER A 27 4.887 -5.366 -4.470 1.00 0.00 C ATOM 359 O SER A 27 5.309 -6.517 -4.569 1.00 0.00 O ATOM 360 CB SER A 27 5.337 -5.069 -6.908 1.00 0.00 C ATOM 361 OG SER A 27 4.691 -6.220 -7.424 1.00 0.00 O ATOM 0 H SER A 27 4.246 -2.609 -4.898 1.00 0.00 H new ATOM 0 HA SER A 27 3.530 -4.552 -5.926 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.393 -4.302 -7.681 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.362 -5.317 -6.631 1.00 0.00 H new ATOM 0 HG SER A 27 4.586 -6.884 -6.711 1.00 0.00 H new ATOM 367 N LEU A 28 4.673 -4.756 -3.316 1.00 0.00 N ATOM 368 CA LEU A 28 4.916 -5.386 -2.043 1.00 0.00 C ATOM 369 C LEU A 28 3.633 -5.438 -1.223 1.00 0.00 C ATOM 370 O LEU A 28 2.635 -4.827 -1.591 1.00 0.00 O ATOM 371 CB LEU A 28 5.977 -4.583 -1.309 1.00 0.00 C ATOM 372 CG LEU A 28 7.412 -5.092 -1.461 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.385 -4.121 -0.819 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.557 -6.480 -0.862 1.00 0.00 C ATOM 0 H LEU A 28 4.322 -3.801 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 28 5.259 -6.409 -2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.936 -3.552 -1.662 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.726 -4.567 -0.248 1.00 0.00 H new ATOM 0 HG LEU A 28 7.645 -5.160 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.402 -4.495 -0.934 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.300 -3.148 -1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.153 -4.021 0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.585 -6.822 -0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.306 -6.447 0.198 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.884 -7.169 -1.373 1.00 0.00 H new ATOM 386 N PRO A 29 3.650 -6.163 -0.098 1.00 0.00 N ATOM 387 CA PRO A 29 2.488 -6.296 0.780 1.00 0.00 C ATOM 388 C PRO A 29 2.286 -5.075 1.673 1.00 0.00 C ATOM 389 O PRO A 29 3.203 -4.276 1.866 1.00 0.00 O ATOM 390 CB PRO A 29 2.833 -7.523 1.621 1.00 0.00 C ATOM 391 CG PRO A 29 4.323 -7.524 1.693 1.00 0.00 C ATOM 392 CD PRO A 29 4.815 -6.908 0.407 1.00 0.00 C ATOM 0 HA PRO A 29 1.558 -6.388 0.219 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.388 -7.460 2.614 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.458 -8.437 1.161 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.670 -6.953 2.554 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.705 -8.538 1.808 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.666 -6.249 0.580 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.140 -7.670 -0.302 1.00 0.00 H new ATOM 400 N ARG A 30 1.080 -4.942 2.222 1.00 0.00 N ATOM 401 CA ARG A 30 0.756 -3.824 3.101 1.00 0.00 C ATOM 402 C ARG A 30 1.463 -3.953 4.440 1.00 0.00 C ATOM 403 O ARG A 30 1.453 -3.031 5.256 1.00 0.00 O ATOM 404 CB ARG A 30 -0.754 -3.743 3.310 1.00 0.00 C ATOM 405 CG ARG A 30 -1.310 -2.333 3.210 1.00 0.00 C ATOM 406 CD ARG A 30 -2.828 -2.324 3.293 1.00 0.00 C ATOM 407 NE ARG A 30 -3.324 -3.179 4.369 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.575 -3.626 4.444 1.00 0.00 C ATOM 409 NH1 ARG A 30 -5.460 -3.302 3.510 1.00 0.00 N ATOM 410 NH2 ARG A 30 -4.943 -4.400 5.457 1.00 0.00 N ATOM 0 H ARG A 30 0.312 -5.596 2.072 1.00 0.00 H new ATOM 0 HA ARG A 30 1.103 -2.907 2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.248 -4.372 2.570 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.999 -4.152 4.290 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.897 -1.721 4.012 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.994 -1.882 2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.176 -1.303 3.452 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.245 -2.659 2.343 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.673 -3.449 5.106 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.183 -2.707 2.729 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.418 -3.648 3.573 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.267 -4.652 6.178 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.902 -4.743 5.515 1.00 0.00 H new ATOM 424 N THR A 31 2.070 -5.105 4.658 1.00 0.00 N ATOM 425 CA THR A 31 2.781 -5.370 5.897 1.00 0.00 C ATOM 426 C THR A 31 3.988 -6.270 5.647 1.00 0.00 C ATOM 427 O THR A 31 5.030 -5.813 5.179 1.00 0.00 O ATOM 428 CB THR A 31 1.831 -6.018 6.908 1.00 0.00 C ATOM 429 OG1 THR A 31 0.866 -5.083 7.356 1.00 0.00 O ATOM 430 CG2 THR A 31 2.530 -6.575 8.132 1.00 0.00 C ATOM 0 H THR A 31 2.085 -5.876 3.990 1.00 0.00 H new ATOM 0 HA THR A 31 3.144 -4.425 6.302 1.00 0.00 H new ATOM 0 HB THR A 31 1.368 -6.846 6.372 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.267 -5.515 8.000 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.793 -7.018 8.802 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.247 -7.337 7.826 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.054 -5.771 8.649 1.00 0.00 H new TER 438 THR A 31 HETATM 439 ZN ZN A 32 3.841 0.769 -2.411 1.00 0.00 ZN