USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 282 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 Single : A 1 GLY N :NH3+ -117:sc= 0.114 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 132:sc= 1.26 USER MOD Single : A 5 SER OG : rot 180:sc= -0.566 USER MOD Single : A 8 ASN : amide:sc= -0.0261 K(o=-0.026,f=-1.1) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0238) USER MOD Single : A 13 TYR OH : rot -54:sc= 0.248 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.388 USER MOD Single : A 26 TYR OH : rot 128:sc= 0.148 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.177 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -149:sc= 0.0297 USER MOD Single : A 39 THR OG1 : rot -148:sc= 0.783 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.315 -8.545 10.604 1.00 0.00 N ATOM 2 CA GLY A 1 1.576 -7.338 10.162 1.00 0.00 C ATOM 3 C GLY A 1 0.732 -7.608 8.937 1.00 0.00 C ATOM 4 O GLY A 1 0.723 -8.725 8.422 1.00 0.00 O ATOM 0 H1 GLY A 1 1.995 -8.819 11.555 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.135 -9.325 9.940 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.334 -8.339 10.628 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.937 -6.987 10.972 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.284 -6.538 9.945 1.00 0.00 H new ATOM 10 N THR A 2 0.031 -6.589 8.463 1.00 0.00 N ATOM 11 CA THR A 2 -0.852 -6.736 7.320 1.00 0.00 C ATOM 12 C THR A 2 -0.073 -6.636 6.008 1.00 0.00 C ATOM 13 O THR A 2 -0.139 -5.629 5.300 1.00 0.00 O ATOM 14 CB THR A 2 -1.971 -5.677 7.365 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.418 -4.382 7.629 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.985 -6.019 8.443 1.00 0.00 C ATOM 0 H THR A 2 0.058 -5.648 8.856 1.00 0.00 H new ATOM 0 HA THR A 2 -1.306 -7.726 7.368 1.00 0.00 H new ATOM 0 HB THR A 2 -2.469 -5.668 6.396 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.778 -3.735 6.987 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.768 -5.260 8.460 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.428 -6.992 8.231 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.488 -6.050 9.413 1.00 0.00 H new ATOM 24 N ALA A 3 0.669 -7.693 5.697 1.00 0.00 N ATOM 25 CA ALA A 3 1.529 -7.715 4.523 1.00 0.00 C ATOM 26 C ALA A 3 0.716 -7.690 3.234 1.00 0.00 C ATOM 27 O ALA A 3 -0.333 -8.330 3.123 1.00 0.00 O ATOM 28 CB ALA A 3 2.436 -8.934 4.558 1.00 0.00 C ATOM 0 H ALA A 3 0.691 -8.551 6.247 1.00 0.00 H new ATOM 0 HA ALA A 3 2.145 -6.816 4.542 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.074 -8.938 3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.057 -8.900 5.453 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.829 -9.839 4.571 1.00 0.00 H new ATOM 34 N CYS A 4 1.209 -6.938 2.265 1.00 0.00 N ATOM 35 CA CYS A 4 0.550 -6.805 0.979 1.00 0.00 C ATOM 36 C CYS A 4 1.600 -6.656 -0.117 1.00 0.00 C ATOM 37 O CYS A 4 2.719 -6.215 0.152 1.00 0.00 O ATOM 38 CB CYS A 4 -0.387 -5.596 1.000 1.00 0.00 C ATOM 39 SG CYS A 4 -1.296 -5.316 -0.552 1.00 0.00 S ATOM 0 H CYS A 4 2.074 -6.404 2.348 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.043 -7.697 0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.106 -5.724 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.196 -4.704 1.230 1.00 0.00 H new ATOM 44 N SER A 5 1.259 -7.037 -1.338 1.00 0.00 N ATOM 45 CA SER A 5 2.205 -6.966 -2.436 1.00 0.00 C ATOM 46 C SER A 5 1.539 -6.468 -3.712 1.00 0.00 C ATOM 47 O SER A 5 0.390 -6.802 -4.012 1.00 0.00 O ATOM 48 CB SER A 5 2.849 -8.335 -2.677 1.00 0.00 C ATOM 49 OG SER A 5 3.849 -8.264 -3.682 1.00 0.00 O ATOM 0 H SER A 5 0.339 -7.397 -1.591 1.00 0.00 H new ATOM 0 HA SER A 5 2.981 -6.252 -2.159 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.288 -8.701 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.084 -9.053 -2.972 1.00 0.00 H new ATOM 0 HG SER A 5 4.244 -9.151 -3.814 1.00 0.00 H new ATOM 55 N CYS A 6 2.277 -5.655 -4.443 1.00 0.00 N ATOM 56 CA CYS A 6 1.859 -5.170 -5.743 1.00 0.00 C ATOM 57 C CYS A 6 2.911 -5.559 -6.774 1.00 0.00 C ATOM 58 O CYS A 6 3.788 -4.759 -7.117 1.00 0.00 O ATOM 59 CB CYS A 6 1.678 -3.647 -5.727 1.00 0.00 C ATOM 60 SG CYS A 6 0.431 -3.053 -4.537 1.00 0.00 S ATOM 0 H CYS A 6 3.191 -5.310 -4.149 1.00 0.00 H new ATOM 0 HA CYS A 6 0.900 -5.619 -6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.636 -3.181 -5.495 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.396 -3.316 -6.727 1.00 0.00 H new ATOM 65 N GLY A 7 2.845 -6.804 -7.229 1.00 0.00 N ATOM 66 CA GLY A 7 3.804 -7.297 -8.196 1.00 0.00 C ATOM 67 C GLY A 7 5.181 -7.477 -7.592 1.00 0.00 C ATOM 68 O GLY A 7 5.469 -8.511 -6.990 1.00 0.00 O ATOM 0 H GLY A 7 2.140 -7.483 -6.943 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.457 -8.249 -8.597 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.864 -6.602 -9.033 1.00 0.00 H new ATOM 72 N ASN A 8 6.025 -6.471 -7.753 1.00 0.00 N ATOM 73 CA ASN A 8 7.370 -6.499 -7.194 1.00 0.00 C ATOM 74 C ASN A 8 7.494 -5.525 -6.030 1.00 0.00 C ATOM 75 O ASN A 8 8.484 -5.540 -5.301 1.00 0.00 O ATOM 76 CB ASN A 8 8.410 -6.170 -8.267 1.00 0.00 C ATOM 77 CG ASN A 8 8.609 -7.305 -9.252 1.00 0.00 C ATOM 78 OD1 ASN A 8 8.479 -8.480 -8.902 1.00 0.00 O ATOM 79 ND2 ASN A 8 8.916 -6.964 -10.491 1.00 0.00 N ATOM 0 H ASN A 8 5.802 -5.620 -8.269 1.00 0.00 H new ATOM 0 HA ASN A 8 7.557 -7.507 -6.824 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.099 -5.275 -8.807 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.361 -5.939 -7.787 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.055 -7.685 -11.199 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.014 -5.980 -10.740 1.00 0.00 H new ATOM 86 N SER A 9 6.493 -4.676 -5.858 1.00 0.00 N ATOM 87 CA SER A 9 6.482 -3.745 -4.741 1.00 0.00 C ATOM 88 C SER A 9 5.792 -4.388 -3.545 1.00 0.00 C ATOM 89 O SER A 9 4.583 -4.586 -3.559 1.00 0.00 O ATOM 90 CB SER A 9 5.766 -2.445 -5.125 1.00 0.00 C ATOM 91 OG SER A 9 6.423 -1.794 -6.199 1.00 0.00 O ATOM 0 H SER A 9 5.682 -4.612 -6.474 1.00 0.00 H new ATOM 0 HA SER A 9 7.512 -3.503 -4.478 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.736 -2.664 -5.405 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.728 -1.780 -4.262 1.00 0.00 H new ATOM 0 HG SER A 9 5.944 -0.969 -6.424 1.00 0.00 H new ATOM 97 N LYS A 10 6.553 -4.730 -2.516 1.00 0.00 N ATOM 98 CA LYS A 10 5.971 -5.371 -1.345 1.00 0.00 C ATOM 99 C LYS A 10 5.946 -4.414 -0.171 1.00 0.00 C ATOM 100 O LYS A 10 6.862 -3.614 0.004 1.00 0.00 O ATOM 101 CB LYS A 10 6.725 -6.644 -0.959 1.00 0.00 C ATOM 102 CG LYS A 10 6.717 -7.718 -2.031 1.00 0.00 C ATOM 103 CD LYS A 10 6.773 -9.104 -1.414 1.00 0.00 C ATOM 104 CE LYS A 10 8.019 -9.313 -0.563 1.00 0.00 C ATOM 105 NZ LYS A 10 9.269 -9.252 -1.365 1.00 0.00 N ATOM 0 H LYS A 10 7.560 -4.578 -2.466 1.00 0.00 H new ATOM 0 HA LYS A 10 4.950 -5.650 -1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.758 -6.385 -0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.286 -7.051 -0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.817 -7.623 -2.639 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.568 -7.578 -2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.887 -9.261 -0.799 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.748 -9.852 -2.206 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.054 -8.553 0.218 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.957 -10.280 -0.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.082 -9.483 -0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.214 -9.936 -2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.387 -8.294 -1.751 1.00 0.00 H new ATOM 119 N GLY A 11 4.897 -4.491 0.628 1.00 0.00 N ATOM 120 CA GLY A 11 4.775 -3.615 1.766 1.00 0.00 C ATOM 121 C GLY A 11 3.630 -4.002 2.671 1.00 0.00 C ATOM 122 O GLY A 11 3.352 -5.187 2.871 1.00 0.00 O ATOM 0 H GLY A 11 4.126 -5.148 0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.705 -3.631 2.334 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.631 -2.592 1.419 1.00 0.00 H new ATOM 126 N ILE A 12 2.942 -2.999 3.190 1.00 0.00 N ATOM 127 CA ILE A 12 1.890 -3.207 4.172 1.00 0.00 C ATOM 128 C ILE A 12 0.622 -2.480 3.739 1.00 0.00 C ATOM 129 O ILE A 12 0.686 -1.346 3.262 1.00 0.00 O ATOM 130 CB ILE A 12 2.329 -2.682 5.564 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.603 -3.393 6.038 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.214 -2.847 6.590 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.451 -4.894 6.191 1.00 0.00 C ATOM 0 H ILE A 12 3.096 -2.021 2.944 1.00 0.00 H new ATOM 0 HA ILE A 12 1.695 -4.277 4.241 1.00 0.00 H new ATOM 0 HB ILE A 12 2.544 -1.618 5.465 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.405 -3.190 5.329 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.908 -2.970 6.995 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.550 -2.471 7.556 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.337 -2.286 6.267 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.957 -3.902 6.681 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.394 -5.323 6.529 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.672 -5.108 6.923 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.177 -5.332 5.231 1.00 0.00 H new ATOM 145 N TYR A 13 -0.528 -3.126 3.881 1.00 0.00 N ATOM 146 CA TYR A 13 -1.776 -2.456 3.571 1.00 0.00 C ATOM 147 C TYR A 13 -2.369 -1.877 4.844 1.00 0.00 C ATOM 148 O TYR A 13 -2.450 -2.549 5.876 1.00 0.00 O ATOM 149 CB TYR A 13 -2.776 -3.375 2.840 1.00 0.00 C ATOM 150 CG TYR A 13 -3.685 -4.212 3.723 1.00 0.00 C ATOM 151 CD1 TYR A 13 -4.917 -3.719 4.151 1.00 0.00 C ATOM 152 CD2 TYR A 13 -3.327 -5.499 4.100 1.00 0.00 C ATOM 153 CE1 TYR A 13 -5.757 -4.489 4.934 1.00 0.00 C ATOM 154 CE2 TYR A 13 -4.162 -6.271 4.885 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.375 -5.762 5.297 1.00 0.00 C ATOM 156 OH TYR A 13 -6.214 -6.532 6.068 1.00 0.00 O ATOM 0 H TYR A 13 -0.620 -4.090 4.201 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.562 -1.643 2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.400 -2.757 2.194 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.213 -4.047 2.192 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.219 -2.722 3.867 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.380 -5.904 3.774 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.708 -4.094 5.260 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.866 -7.268 5.174 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.463 -6.036 6.876 1.00 0.00 H new ATOM 166 N TRP A 14 -2.746 -0.621 4.761 1.00 0.00 N ATOM 167 CA TRP A 14 -3.270 0.114 5.891 1.00 0.00 C ATOM 168 C TRP A 14 -4.790 0.142 5.833 1.00 0.00 C ATOM 169 O TRP A 14 -5.375 0.221 4.752 1.00 0.00 O ATOM 170 CB TRP A 14 -2.723 1.545 5.879 1.00 0.00 C ATOM 171 CG TRP A 14 -1.245 1.642 6.138 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.231 1.207 5.330 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.621 2.232 7.282 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.987 1.480 5.916 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.772 2.112 7.111 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.108 2.851 8.434 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.680 2.580 8.055 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.204 3.319 9.370 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.177 3.186 9.175 1.00 0.00 C ATOM 0 H TRP A 14 -2.697 -0.076 3.900 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.959 -0.380 6.811 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -2.941 1.997 4.912 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.252 2.130 6.631 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.364 0.722 4.375 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.899 1.249 5.523 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.171 2.962 8.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.744 2.469 7.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.569 3.796 10.268 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.857 3.568 9.922 1.00 0.00 H new ATOM 190 N PHE A 15 -5.424 0.088 6.988 1.00 0.00 N ATOM 191 CA PHE A 15 -6.874 0.109 7.052 1.00 0.00 C ATOM 192 C PHE A 15 -7.390 1.530 6.865 1.00 0.00 C ATOM 193 O PHE A 15 -7.342 2.344 7.785 1.00 0.00 O ATOM 194 CB PHE A 15 -7.375 -0.451 8.386 1.00 0.00 C ATOM 195 CG PHE A 15 -7.120 -1.918 8.577 1.00 0.00 C ATOM 196 CD1 PHE A 15 -8.011 -2.855 8.082 1.00 0.00 C ATOM 197 CD2 PHE A 15 -5.999 -2.361 9.260 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.787 -4.206 8.260 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.769 -3.710 9.440 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.664 -4.634 8.940 1.00 0.00 C ATOM 0 H PHE A 15 -4.960 0.029 7.894 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.254 -0.522 6.248 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.898 0.097 9.198 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.447 -0.268 8.464 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.892 -2.525 7.550 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.297 -1.642 9.656 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.489 -4.927 7.868 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.890 -4.042 9.972 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.486 -5.690 9.080 1.00 0.00 H new ATOM 210 N TYR A 16 -7.862 1.808 5.651 1.00 0.00 N ATOM 211 CA TYR A 16 -8.449 3.102 5.299 1.00 0.00 C ATOM 212 C TYR A 16 -7.434 4.238 5.432 1.00 0.00 C ATOM 213 O TYR A 16 -7.457 5.001 6.423 1.00 0.00 O ATOM 214 CB TYR A 16 -9.686 3.388 6.160 1.00 0.00 C ATOM 215 CG TYR A 16 -10.756 2.326 6.051 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.565 2.242 4.927 1.00 0.00 C ATOM 217 CD2 TYR A 16 -10.956 1.404 7.073 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.542 1.271 4.823 1.00 0.00 C ATOM 219 CE2 TYR A 16 -11.930 0.431 6.975 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.720 0.369 5.849 1.00 0.00 C ATOM 221 OH TYR A 16 -13.690 -0.601 5.746 1.00 0.00 O ATOM 0 H TYR A 16 -7.849 1.140 4.880 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.753 3.049 4.254 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.380 3.479 7.202 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.108 4.349 5.867 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.429 2.947 4.120 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.339 1.450 7.958 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.164 1.219 3.941 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.072 -0.278 7.777 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.684 -1.156 6.553 1.00 0.00 H new ATOM 231 N ARG A 17 -6.543 4.349 4.429 1.00 0.00 N ATOM 232 CA ARG A 17 -5.569 5.434 4.386 1.00 0.00 C ATOM 233 C ARG A 17 -5.487 6.027 2.985 1.00 0.00 C ATOM 234 O ARG A 17 -4.487 5.847 2.293 1.00 0.00 O ATOM 235 CB ARG A 17 -4.180 4.947 4.812 1.00 0.00 C ATOM 236 CG ARG A 17 -4.070 4.585 6.285 1.00 0.00 C ATOM 237 CD ARG A 17 -4.363 5.773 7.187 1.00 0.00 C ATOM 238 NE ARG A 17 -4.135 5.459 8.596 1.00 0.00 N ATOM 239 CZ ARG A 17 -5.091 5.060 9.436 1.00 0.00 C ATOM 240 NH1 ARG A 17 -6.339 4.904 9.011 1.00 0.00 N ATOM 241 NH2 ARG A 17 -4.796 4.800 10.701 1.00 0.00 N ATOM 0 H ARG A 17 -6.485 3.699 3.645 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.903 6.201 5.084 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.914 4.075 4.214 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.450 5.724 4.585 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.765 3.777 6.513 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.067 4.211 6.492 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.733 6.613 6.896 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.397 6.087 7.048 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.186 5.551 8.959 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.573 5.090 8.036 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.064 4.598 9.660 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.837 4.905 11.033 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.528 4.495 11.343 1.00 0.00 H new ATOM 255 N PRO A 18 -6.526 6.772 2.559 1.00 0.00 N ATOM 256 CA PRO A 18 -6.588 7.363 1.211 1.00 0.00 C ATOM 257 C PRO A 18 -5.360 8.213 0.891 1.00 0.00 C ATOM 258 O PRO A 18 -5.036 8.453 -0.292 1.00 0.00 O ATOM 259 CB PRO A 18 -7.842 8.238 1.258 1.00 0.00 C ATOM 260 CG PRO A 18 -8.683 7.638 2.330 1.00 0.00 C ATOM 261 CD PRO A 18 -7.722 7.108 3.357 1.00 0.00 C ATOM 0 HA PRO A 18 -6.616 6.597 0.436 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.593 9.275 1.484 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.362 8.237 0.300 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.350 8.382 2.766 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.311 6.840 1.934 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.500 7.852 4.122 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.123 6.234 3.870 1.00 0.00 H new ATOM 269 N SER A 19 -4.686 8.652 1.961 1.00 0.00 N ATOM 270 CA SER A 19 -3.448 9.391 1.848 1.00 0.00 C ATOM 271 C SER A 19 -2.408 8.705 2.726 1.00 0.00 C ATOM 272 O SER A 19 -2.264 9.026 3.907 1.00 0.00 O ATOM 273 CB SER A 19 -3.658 10.845 2.278 1.00 0.00 C ATOM 274 OG SER A 19 -2.561 11.660 1.907 1.00 0.00 O ATOM 0 H SER A 19 -4.992 8.499 2.922 1.00 0.00 H new ATOM 0 HA SER A 19 -3.104 9.403 0.814 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.570 11.232 1.823 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.797 10.890 3.358 1.00 0.00 H new ATOM 0 HG SER A 19 -2.727 12.582 2.194 1.00 0.00 H new ATOM 280 N CYS A 20 -1.720 7.731 2.149 1.00 0.00 N ATOM 281 CA CYS A 20 -0.823 6.869 2.905 1.00 0.00 C ATOM 282 C CYS A 20 0.379 7.642 3.440 1.00 0.00 C ATOM 283 O CYS A 20 1.042 8.374 2.699 1.00 0.00 O ATOM 284 CB CYS A 20 -0.355 5.711 2.025 1.00 0.00 C ATOM 285 SG CYS A 20 0.602 4.437 2.907 1.00 0.00 S ATOM 0 H CYS A 20 -1.766 7.517 1.153 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.372 6.477 3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.227 5.242 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.254 6.110 1.214 1.00 0.00 H new ATOM 290 N PRO A 21 0.659 7.501 4.744 1.00 0.00 N ATOM 291 CA PRO A 21 1.825 8.115 5.375 1.00 0.00 C ATOM 292 C PRO A 21 3.105 7.370 5.008 1.00 0.00 C ATOM 293 O PRO A 21 3.435 6.341 5.602 1.00 0.00 O ATOM 294 CB PRO A 21 1.525 7.993 6.869 1.00 0.00 C ATOM 295 CG PRO A 21 0.649 6.795 6.986 1.00 0.00 C ATOM 296 CD PRO A 21 -0.144 6.720 5.706 1.00 0.00 C ATOM 0 HA PRO A 21 1.987 9.145 5.057 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.441 7.871 7.447 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.026 8.886 7.246 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.243 5.892 7.128 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -0.013 6.880 7.848 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.272 5.689 5.375 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.142 7.142 5.829 1.00 0.00 H new ATOM 304 N THR A 22 3.818 7.894 4.026 1.00 0.00 N ATOM 305 CA THR A 22 5.001 7.233 3.506 1.00 0.00 C ATOM 306 C THR A 22 6.208 7.457 4.422 1.00 0.00 C ATOM 307 O THR A 22 6.991 8.396 4.259 1.00 0.00 O ATOM 308 CB THR A 22 5.300 7.691 2.060 1.00 0.00 C ATOM 309 OG1 THR A 22 6.520 7.108 1.589 1.00 0.00 O ATOM 310 CG2 THR A 22 5.369 9.210 1.958 1.00 0.00 C ATOM 0 H THR A 22 3.596 8.780 3.571 1.00 0.00 H new ATOM 0 HA THR A 22 4.802 6.162 3.481 1.00 0.00 H new ATOM 0 HB THR A 22 4.479 7.349 1.431 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.693 7.407 0.672 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.581 9.496 0.928 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.415 9.639 2.265 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.161 9.583 2.608 1.00 0.00 H new ATOM 318 N ASP A 23 6.336 6.583 5.409 1.00 0.00 N ATOM 319 CA ASP A 23 7.435 6.648 6.364 1.00 0.00 C ATOM 320 C ASP A 23 8.683 5.982 5.804 1.00 0.00 C ATOM 321 O ASP A 23 9.801 6.347 6.159 1.00 0.00 O ATOM 322 CB ASP A 23 7.040 5.961 7.672 1.00 0.00 C ATOM 323 CG ASP A 23 6.777 4.479 7.490 1.00 0.00 C ATOM 324 OD1 ASP A 23 5.682 4.120 7.020 1.00 0.00 O ATOM 325 OD2 ASP A 23 7.666 3.665 7.811 1.00 0.00 O ATOM 0 H ASP A 23 5.687 5.813 5.571 1.00 0.00 H new ATOM 0 HA ASP A 23 7.652 7.699 6.554 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.834 6.099 8.406 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.147 6.439 8.075 1.00 0.00 H new ATOM 330 N ARG A 24 8.489 5.011 4.922 1.00 0.00 N ATOM 331 CA ARG A 24 9.603 4.230 4.404 1.00 0.00 C ATOM 332 C ARG A 24 9.600 4.199 2.880 1.00 0.00 C ATOM 333 O ARG A 24 9.943 3.189 2.265 1.00 0.00 O ATOM 334 CB ARG A 24 9.562 2.810 4.979 1.00 0.00 C ATOM 335 CG ARG A 24 8.264 2.063 4.711 1.00 0.00 C ATOM 336 CD ARG A 24 8.177 0.794 5.546 1.00 0.00 C ATOM 337 NE ARG A 24 8.098 1.094 6.975 1.00 0.00 N ATOM 338 CZ ARG A 24 8.597 0.316 7.940 1.00 0.00 C ATOM 339 NH1 ARG A 24 9.218 -0.819 7.640 1.00 0.00 N ATOM 340 NH2 ARG A 24 8.476 0.682 9.213 1.00 0.00 N ATOM 0 H ARG A 24 7.576 4.747 4.552 1.00 0.00 H new ATOM 0 HA ARG A 24 10.530 4.709 4.718 1.00 0.00 H new ATOM 0 HB2 ARG A 24 10.390 2.237 4.561 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.722 2.862 6.056 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.416 2.709 4.937 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.199 1.810 3.653 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.301 0.219 5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.049 0.170 5.352 1.00 0.00 H new ATOM 0 HE ARG A 24 7.630 1.956 7.254 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.318 -1.104 6.666 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.595 -1.406 8.384 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.003 1.554 9.450 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.856 0.090 9.952 1.00 0.00 H new ATOM 354 N GLY A 25 9.216 5.318 2.282 1.00 0.00 N ATOM 355 CA GLY A 25 9.228 5.442 0.835 1.00 0.00 C ATOM 356 C GLY A 25 8.305 4.460 0.143 1.00 0.00 C ATOM 357 O GLY A 25 8.759 3.672 -0.714 1.00 0.00 O ATOM 0 H GLY A 25 8.893 6.150 2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.939 6.457 0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.245 5.292 0.473 1.00 0.00 H new ATOM 361 N TYR A 26 7.013 4.501 0.513 1.00 0.00 N ATOM 362 CA TYR A 26 6.014 3.665 -0.139 1.00 0.00 C ATOM 363 C TYR A 26 5.968 3.984 -1.628 1.00 0.00 C ATOM 364 O TYR A 26 5.656 5.109 -2.020 1.00 0.00 O ATOM 365 CB TYR A 26 4.635 3.874 0.493 1.00 0.00 C ATOM 366 CG TYR A 26 4.497 3.293 1.886 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.883 1.988 2.157 1.00 0.00 C ATOM 368 CD2 TYR A 26 3.961 4.043 2.926 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.742 1.445 3.418 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.812 3.505 4.191 1.00 0.00 C ATOM 371 CZ TYR A 26 4.203 2.207 4.431 1.00 0.00 C ATOM 372 OH TYR A 26 4.047 1.664 5.684 1.00 0.00 O ATOM 0 H TYR A 26 6.648 5.100 1.253 1.00 0.00 H new ATOM 0 HA TYR A 26 6.292 2.620 -0.006 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.425 4.943 0.534 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.880 3.425 -0.152 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.302 1.385 1.365 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.656 5.063 2.743 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.052 0.428 3.609 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.391 4.101 4.987 1.00 0.00 H new ATOM 0 HH TYR A 26 4.451 2.258 6.351 1.00 0.00 H new ATOM 382 N THR A 27 6.278 2.995 -2.454 1.00 0.00 N ATOM 383 CA THR A 27 6.443 3.224 -3.878 1.00 0.00 C ATOM 384 C THR A 27 5.105 3.131 -4.603 1.00 0.00 C ATOM 385 O THR A 27 4.833 3.899 -5.521 1.00 0.00 O ATOM 386 CB THR A 27 7.445 2.217 -4.470 1.00 0.00 C ATOM 387 OG1 THR A 27 8.634 2.209 -3.666 1.00 0.00 O ATOM 388 CG2 THR A 27 7.802 2.579 -5.905 1.00 0.00 C ATOM 0 H THR A 27 6.420 2.028 -2.161 1.00 0.00 H new ATOM 0 HA THR A 27 6.835 4.231 -4.017 1.00 0.00 H new ATOM 0 HB THR A 27 6.986 1.228 -4.472 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.276 1.568 -4.037 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.511 1.851 -6.298 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.900 2.574 -6.517 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.251 3.572 -5.929 1.00 0.00 H new ATOM 396 N GLY A 28 4.270 2.206 -4.167 1.00 0.00 N ATOM 397 CA GLY A 28 2.961 2.058 -4.751 1.00 0.00 C ATOM 398 C GLY A 28 1.863 2.167 -3.719 1.00 0.00 C ATOM 399 O GLY A 28 2.095 1.959 -2.525 1.00 0.00 O ATOM 0 H GLY A 28 4.479 1.551 -3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.817 2.822 -5.515 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.894 1.091 -5.250 1.00 0.00 H new ATOM 403 N SER A 29 0.672 2.508 -4.178 1.00 0.00 N ATOM 404 CA SER A 29 -0.499 2.584 -3.323 1.00 0.00 C ATOM 405 C SER A 29 -1.670 1.886 -4.002 1.00 0.00 C ATOM 406 O SER A 29 -2.495 2.520 -4.660 1.00 0.00 O ATOM 407 CB SER A 29 -0.849 4.045 -3.019 1.00 0.00 C ATOM 408 OG SER A 29 0.216 4.695 -2.341 1.00 0.00 O ATOM 0 H SER A 29 0.489 2.740 -5.154 1.00 0.00 H new ATOM 0 HA SER A 29 -0.284 2.084 -2.379 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.067 4.571 -3.948 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.752 4.087 -2.409 1.00 0.00 H new ATOM 0 HG SER A 29 -0.031 5.626 -2.160 1.00 0.00 H new ATOM 414 N CYS A 30 -1.716 0.573 -3.860 1.00 0.00 N ATOM 415 CA CYS A 30 -2.764 -0.229 -4.472 1.00 0.00 C ATOM 416 C CYS A 30 -3.979 -0.256 -3.556 1.00 0.00 C ATOM 417 O CYS A 30 -3.858 -0.014 -2.359 1.00 0.00 O ATOM 418 CB CYS A 30 -2.256 -1.651 -4.713 1.00 0.00 C ATOM 419 SG CYS A 30 -0.672 -1.730 -5.612 1.00 0.00 S ATOM 0 H CYS A 30 -1.036 0.036 -3.323 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.045 0.210 -5.429 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.142 -2.153 -3.752 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.009 -2.204 -5.274 1.00 0.00 H new ATOM 424 N ARG A 31 -5.148 -0.524 -4.103 1.00 0.00 N ATOM 425 CA ARG A 31 -6.336 -0.623 -3.278 1.00 0.00 C ATOM 426 C ARG A 31 -6.519 -2.050 -2.787 1.00 0.00 C ATOM 427 O ARG A 31 -6.591 -2.988 -3.579 1.00 0.00 O ATOM 428 CB ARG A 31 -7.590 -0.165 -4.025 1.00 0.00 C ATOM 429 CG ARG A 31 -8.852 -0.286 -3.185 1.00 0.00 C ATOM 430 CD ARG A 31 -8.736 0.513 -1.896 1.00 0.00 C ATOM 431 NE ARG A 31 -9.704 0.081 -0.888 1.00 0.00 N ATOM 432 CZ ARG A 31 -10.408 0.919 -0.133 1.00 0.00 C ATOM 433 NH1 ARG A 31 -10.256 2.227 -0.276 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.261 0.449 0.767 1.00 0.00 N ATOM 0 H ARG A 31 -5.301 -0.675 -5.100 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.196 0.041 -2.425 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.464 0.872 -4.336 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.704 -0.758 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.709 0.068 -3.759 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.036 -1.334 -2.950 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.727 0.410 -1.496 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.886 1.571 -2.112 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.847 -0.920 -0.757 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.599 2.592 -0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.796 2.870 0.303 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.378 -0.558 0.881 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.800 1.094 1.345 1.00 0.00 H new ATOM 448 N TYR A 32 -6.578 -2.204 -1.478 1.00 0.00 N ATOM 449 CA TYR A 32 -6.819 -3.495 -0.874 1.00 0.00 C ATOM 450 C TYR A 32 -8.228 -3.507 -0.298 1.00 0.00 C ATOM 451 O TYR A 32 -8.777 -2.443 -0.008 1.00 0.00 O ATOM 452 CB TYR A 32 -5.786 -3.758 0.225 1.00 0.00 C ATOM 453 CG TYR A 32 -5.556 -5.223 0.525 1.00 0.00 C ATOM 454 CD1 TYR A 32 -6.307 -5.888 1.486 1.00 0.00 C ATOM 455 CD2 TYR A 32 -4.574 -5.934 -0.149 1.00 0.00 C ATOM 456 CE1 TYR A 32 -6.083 -7.223 1.763 1.00 0.00 C ATOM 457 CE2 TYR A 32 -4.346 -7.268 0.121 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.101 -7.908 1.077 1.00 0.00 C ATOM 459 OH TYR A 32 -4.871 -9.235 1.351 1.00 0.00 O ATOM 0 H TYR A 32 -6.461 -1.442 -0.810 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.726 -4.282 -1.622 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.838 -3.306 -0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.109 -3.258 1.138 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.076 -5.354 2.024 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.977 -5.435 -0.898 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.674 -7.728 2.513 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.579 -7.807 -0.415 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.147 -9.566 0.779 1.00 0.00 H new ATOM 469 N PHE A 33 -8.807 -4.687 -0.142 1.00 0.00 N ATOM 470 CA PHE A 33 -10.190 -4.817 0.312 1.00 0.00 C ATOM 471 C PHE A 33 -10.480 -3.933 1.530 1.00 0.00 C ATOM 472 O PHE A 33 -11.496 -3.236 1.572 1.00 0.00 O ATOM 473 CB PHE A 33 -10.502 -6.278 0.640 1.00 0.00 C ATOM 474 CG PHE A 33 -10.334 -7.206 -0.529 1.00 0.00 C ATOM 475 CD1 PHE A 33 -11.350 -7.361 -1.457 1.00 0.00 C ATOM 476 CD2 PHE A 33 -9.162 -7.924 -0.696 1.00 0.00 C ATOM 477 CE1 PHE A 33 -11.201 -8.217 -2.531 1.00 0.00 C ATOM 478 CE2 PHE A 33 -9.006 -8.782 -1.767 1.00 0.00 C ATOM 479 CZ PHE A 33 -10.028 -8.930 -2.686 1.00 0.00 C ATOM 0 H PHE A 33 -8.340 -5.576 -0.323 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.834 -4.480 -0.501 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.851 -6.607 1.450 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.527 -6.349 1.005 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.269 -6.806 -1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -8.361 -7.812 0.019 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -12.000 -8.329 -3.248 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.087 -9.336 -1.886 1.00 0.00 H new ATOM 0 HZ PHE A 33 -9.910 -9.602 -3.523 1.00 0.00 H new ATOM 489 N LEU A 34 -9.568 -3.929 2.497 1.00 0.00 N ATOM 490 CA LEU A 34 -9.804 -3.230 3.757 1.00 0.00 C ATOM 491 C LEU A 34 -9.093 -1.879 3.821 1.00 0.00 C ATOM 492 O LEU A 34 -9.184 -1.181 4.831 1.00 0.00 O ATOM 493 CB LEU A 34 -9.369 -4.090 4.951 1.00 0.00 C ATOM 494 CG LEU A 34 -10.142 -5.398 5.160 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.640 -5.171 5.030 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.670 -6.471 4.192 1.00 0.00 C ATOM 0 H LEU A 34 -8.664 -4.398 2.434 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.877 -3.047 3.808 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.313 -4.331 4.833 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.459 -3.490 5.857 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.941 -5.748 6.173 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.165 -6.114 5.182 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.965 -4.449 5.779 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.865 -4.787 4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.234 -7.388 4.362 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.828 -6.132 3.168 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.609 -6.663 4.351 1.00 0.00 H new ATOM 508 N GLY A 35 -8.391 -1.490 2.764 1.00 0.00 N ATOM 509 CA GLY A 35 -7.737 -0.197 2.790 1.00 0.00 C ATOM 510 C GLY A 35 -6.708 -0.003 1.699 1.00 0.00 C ATOM 511 O GLY A 35 -6.873 -0.480 0.582 1.00 0.00 O ATOM 0 H GLY A 35 -8.264 -2.032 1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.494 0.583 2.703 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.253 -0.066 3.758 1.00 0.00 H new ATOM 515 N THR A 36 -5.634 0.686 2.039 1.00 0.00 N ATOM 516 CA THR A 36 -4.642 1.094 1.063 1.00 0.00 C ATOM 517 C THR A 36 -3.370 0.266 1.185 1.00 0.00 C ATOM 518 O THR A 36 -2.703 0.276 2.213 1.00 0.00 O ATOM 519 CB THR A 36 -4.312 2.587 1.238 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.531 3.341 1.288 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.440 3.097 0.097 1.00 0.00 C ATOM 0 H THR A 36 -5.426 0.977 2.994 1.00 0.00 H new ATOM 0 HA THR A 36 -5.061 0.928 0.070 1.00 0.00 H new ATOM 0 HB THR A 36 -3.758 2.710 2.169 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.379 4.234 0.914 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.224 4.155 0.249 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.506 2.535 0.074 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.965 2.966 -0.849 1.00 0.00 H new ATOM 529 N CYS A 37 -3.050 -0.452 0.127 1.00 0.00 N ATOM 530 CA CYS A 37 -1.868 -1.294 0.084 1.00 0.00 C ATOM 531 C CYS A 37 -0.637 -0.456 -0.254 1.00 0.00 C ATOM 532 O CYS A 37 -0.365 -0.160 -1.421 1.00 0.00 O ATOM 533 CB CYS A 37 -2.067 -2.409 -0.946 1.00 0.00 C ATOM 534 SG CYS A 37 -0.630 -3.502 -1.165 1.00 0.00 S ATOM 0 H CYS A 37 -3.603 -0.469 -0.730 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.712 -1.747 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.924 -3.013 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.314 -1.958 -1.907 1.00 0.00 H new ATOM 539 N CYS A 38 0.092 -0.062 0.780 1.00 0.00 N ATOM 540 CA CYS A 38 1.260 0.786 0.618 1.00 0.00 C ATOM 541 C CYS A 38 2.511 -0.072 0.465 1.00 0.00 C ATOM 542 O CYS A 38 2.972 -0.705 1.419 1.00 0.00 O ATOM 543 CB CYS A 38 1.387 1.717 1.819 1.00 0.00 C ATOM 544 SG CYS A 38 -0.113 2.698 2.149 1.00 0.00 S ATOM 0 H CYS A 38 -0.108 -0.319 1.746 1.00 0.00 H new ATOM 0 HA CYS A 38 1.148 1.390 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.625 1.125 2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.225 2.395 1.655 1.00 0.00 H new ATOM 549 N THR A 39 3.060 -0.092 -0.737 1.00 0.00 N ATOM 550 CA THR A 39 4.121 -1.027 -1.058 1.00 0.00 C ATOM 551 C THR A 39 5.391 -0.353 -1.580 1.00 0.00 C ATOM 552 O THR A 39 5.391 0.279 -2.632 1.00 0.00 O ATOM 553 CB THR A 39 3.623 -2.047 -2.095 1.00 0.00 C ATOM 554 OG1 THR A 39 2.935 -1.371 -3.158 1.00 0.00 O ATOM 555 CG2 THR A 39 2.694 -3.058 -1.446 1.00 0.00 C ATOM 0 H THR A 39 2.790 0.526 -1.502 1.00 0.00 H new ATOM 0 HA THR A 39 4.386 -1.523 -0.124 1.00 0.00 H new ATOM 0 HB THR A 39 4.486 -2.574 -2.501 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.228 -1.951 -3.511 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.352 -3.771 -2.196 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.227 -3.588 -0.657 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.835 -2.541 -1.019 1.00 0.00 H new ATOM 563 N PRO A 40 6.479 -0.420 -0.808 1.00 0.00 N ATOM 564 CA PRO A 40 7.814 -0.148 -1.300 1.00 0.00 C ATOM 565 C PRO A 40 8.571 -1.445 -1.624 1.00 0.00 C ATOM 566 O PRO A 40 8.415 -2.025 -2.701 1.00 0.00 O ATOM 567 CB PRO A 40 8.455 0.585 -0.116 1.00 0.00 C ATOM 568 CG PRO A 40 7.672 0.164 1.102 1.00 0.00 C ATOM 569 CD PRO A 40 6.509 -0.682 0.629 1.00 0.00 C ATOM 0 HA PRO A 40 7.825 0.423 -2.229 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.507 0.319 -0.015 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.411 1.665 -0.255 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.304 -0.402 1.786 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.314 1.037 1.647 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.665 -1.739 0.844 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.576 -0.393 1.112 1.00 0.00 H new ATOM 577 N ALA A 41 9.349 -1.912 -0.659 1.00 0.00 N ATOM 578 CA ALA A 41 10.056 -3.180 -0.752 1.00 0.00 C ATOM 579 C ALA A 41 10.264 -3.720 0.654 1.00 0.00 C ATOM 580 O ALA A 41 11.352 -4.167 1.021 1.00 0.00 O ATOM 581 CB ALA A 41 11.387 -3.006 -1.471 1.00 0.00 C ATOM 0 H ALA A 41 9.509 -1.417 0.218 1.00 0.00 H new ATOM 0 HA ALA A 41 9.466 -3.889 -1.333 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.898 -3.967 -1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.210 -2.628 -2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 41 12.007 -2.298 -0.922 1.00 0.00 H new ATOM 587 N ASP A 42 9.202 -3.660 1.441 1.00 0.00 N ATOM 588 CA ASP A 42 9.270 -3.970 2.856 1.00 0.00 C ATOM 589 C ASP A 42 8.614 -5.316 3.128 1.00 0.00 C ATOM 590 O ASP A 42 9.344 -6.326 3.210 1.00 0.00 O ATOM 591 CB ASP A 42 8.578 -2.865 3.659 1.00 0.00 C ATOM 592 CG ASP A 42 8.975 -2.861 5.120 1.00 0.00 C ATOM 593 OD1 ASP A 42 9.977 -2.195 5.457 1.00 0.00 O ATOM 594 OD2 ASP A 42 8.279 -3.494 5.939 1.00 0.00 O ATOM 595 OXT ASP A 42 7.373 -5.366 3.229 1.00 0.00 O ATOM 0 H ASP A 42 8.272 -3.396 1.116 1.00 0.00 H new ATOM 0 HA ASP A 42 10.315 -4.027 3.162 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.820 -1.897 3.219 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.498 -2.989 3.582 1.00 0.00 H new TER 600 ASP A 42