USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 338 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.32! USER MOD Single : A 17 THR OG1 : rot -48:sc= 0.512 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 103:sc= 1.17 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.079 17.410 11.254 1.00 0.00 N ATOM 2 CA GLU A 1 8.035 16.392 10.757 1.00 0.00 C ATOM 3 C GLU A 1 7.259 15.080 10.457 1.00 0.00 C ATOM 4 O GLU A 1 6.471 14.592 11.276 1.00 0.00 O ATOM 5 CB GLU A 1 9.136 16.111 11.815 1.00 0.00 C ATOM 6 CG GLU A 1 10.138 17.262 12.050 1.00 0.00 C ATOM 7 CD GLU A 1 11.228 16.891 13.059 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.179 17.193 14.251 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.253 16.184 12.481 1.00 0.00 O ATOM 0 H1 GLU A 1 7.588 18.294 11.458 1.00 0.00 H new ATOM 0 H2 GLU A 1 6.354 17.588 10.530 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.624 17.064 12.123 1.00 0.00 H new ATOM 0 HA GLU A 1 8.514 16.764 9.851 1.00 0.00 H new ATOM 0 HB2 GLU A 1 8.653 15.873 12.763 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.692 15.225 11.509 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.602 17.535 11.102 1.00 0.00 H new ATOM 0 HG3 GLU A 1 9.601 18.141 12.407 1.00 0.00 H new ATOM 19 N ASP A 2 7.540 14.489 9.281 1.00 0.00 N ATOM 20 CA ASP A 2 6.930 13.197 8.850 1.00 0.00 C ATOM 21 C ASP A 2 7.627 11.991 9.558 1.00 0.00 C ATOM 22 O ASP A 2 6.954 11.271 10.300 1.00 0.00 O ATOM 23 CB ASP A 2 7.045 13.092 7.298 1.00 0.00 C ATOM 24 CG ASP A 2 6.054 13.962 6.509 1.00 0.00 C ATOM 25 OD1 ASP A 2 4.956 13.560 6.122 1.00 0.00 O ATOM 26 OD2 ASP A 2 6.537 15.225 6.284 1.00 0.00 O ATOM 0 H ASP A 2 8.190 14.882 8.600 1.00 0.00 H new ATOM 0 HA ASP A 2 5.879 13.167 9.137 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.058 13.367 7.005 1.00 0.00 H new ATOM 0 HB3 ASP A 2 6.901 12.051 7.008 1.00 0.00 H new ATOM 32 N ASN A 3 8.946 11.777 9.326 1.00 0.00 N ATOM 33 CA ASN A 3 9.789 10.652 9.895 1.00 0.00 C ATOM 34 C ASN A 3 9.328 9.188 9.528 1.00 0.00 C ATOM 35 O ASN A 3 9.741 8.209 10.157 1.00 0.00 O ATOM 36 CB ASN A 3 9.807 10.775 11.453 1.00 0.00 C ATOM 37 CG ASN A 3 10.263 12.108 12.086 1.00 0.00 C ATOM 38 OD1 ASN A 3 9.454 12.862 12.626 1.00 0.00 O ATOM 39 ND2 ASN A 3 11.550 12.419 12.039 1.00 0.00 N ATOM 0 H ASN A 3 9.487 12.394 8.720 1.00 0.00 H new ATOM 0 HA ASN A 3 10.771 10.778 9.438 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.800 10.566 11.813 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.454 9.987 11.839 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.879 13.291 12.453 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.211 11.786 11.589 1.00 0.00 H new ATOM 46 N CYS A 4 8.505 9.078 8.480 1.00 0.00 N ATOM 47 CA CYS A 4 7.780 7.863 7.992 1.00 0.00 C ATOM 48 C CYS A 4 6.881 7.193 9.104 1.00 0.00 C ATOM 49 O CYS A 4 6.964 7.525 10.293 1.00 0.00 O ATOM 50 CB CYS A 4 8.775 6.845 7.422 1.00 0.00 C ATOM 51 SG CYS A 4 9.883 5.875 8.462 1.00 0.00 S ATOM 0 H CYS A 4 8.302 9.888 7.895 1.00 0.00 H new ATOM 0 HA CYS A 4 7.104 8.194 7.203 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.191 6.131 6.841 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.406 7.388 6.718 1.00 0.00 H new ATOM 56 N ILE A 5 5.990 6.244 8.684 1.00 0.00 N ATOM 57 CA ILE A 5 5.177 5.447 9.687 1.00 0.00 C ATOM 58 C ILE A 5 5.744 4.016 9.619 1.00 0.00 C ATOM 59 O ILE A 5 5.327 3.186 8.805 1.00 0.00 O ATOM 60 CB ILE A 5 3.619 5.352 9.417 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.007 6.676 8.932 1.00 0.00 C ATOM 62 CG2 ILE A 5 2.887 4.898 10.717 1.00 0.00 C ATOM 63 CD1 ILE A 5 3.171 7.854 9.864 1.00 0.00 C ATOM 0 H ILE A 5 5.813 6.011 7.707 1.00 0.00 H new ATOM 0 HA ILE A 5 5.264 5.955 10.647 1.00 0.00 H new ATOM 0 HB ILE A 5 3.485 4.622 8.619 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.454 6.931 7.971 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.943 6.520 8.757 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.815 4.834 10.528 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.261 3.921 11.023 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.072 5.622 11.511 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.703 8.734 9.424 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.697 7.631 10.820 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.232 8.048 10.022 1.00 0.00 H new ATOM 75 N ALA A 6 6.703 3.697 10.493 1.00 0.00 N ATOM 76 CA ALA A 6 7.338 2.344 10.465 1.00 0.00 C ATOM 77 C ALA A 6 6.484 1.221 11.179 1.00 0.00 C ATOM 78 O ALA A 6 7.007 0.173 11.570 1.00 0.00 O ATOM 79 CB ALA A 6 8.702 2.501 11.163 1.00 0.00 C ATOM 0 H ALA A 6 7.059 4.324 11.214 1.00 0.00 H new ATOM 0 HA ALA A 6 7.427 2.012 9.431 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.218 1.541 11.174 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.305 3.230 10.623 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.550 2.843 12.187 1.00 0.00 H new ATOM 85 N GLU A 7 5.173 1.473 11.340 1.00 0.00 N ATOM 86 CA GLU A 7 4.241 0.673 12.171 1.00 0.00 C ATOM 87 C GLU A 7 3.061 0.060 11.392 1.00 0.00 C ATOM 88 O GLU A 7 2.718 0.468 10.285 1.00 0.00 O ATOM 89 CB GLU A 7 3.737 1.635 13.289 1.00 0.00 C ATOM 90 CG GLU A 7 4.748 1.962 14.409 1.00 0.00 C ATOM 91 CD GLU A 7 4.166 2.938 15.436 1.00 0.00 C ATOM 92 OE1 GLU A 7 4.276 4.161 15.346 1.00 0.00 O ATOM 93 OE2 GLU A 7 3.505 2.293 16.450 1.00 0.00 O ATOM 0 H GLU A 7 4.714 2.261 10.884 1.00 0.00 H new ATOM 0 HA GLU A 7 4.767 -0.194 12.569 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.427 2.570 12.823 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.850 1.196 13.745 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.045 1.041 14.911 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.649 2.391 13.971 1.00 0.00 H new ATOM 101 N ASP A 8 2.455 -0.940 12.066 1.00 0.00 N ATOM 102 CA ASP A 8 1.153 -1.551 11.690 1.00 0.00 C ATOM 103 C ASP A 8 0.213 -0.983 12.776 1.00 0.00 C ATOM 104 O ASP A 8 0.373 -1.148 13.992 1.00 0.00 O ATOM 105 CB ASP A 8 1.075 -3.109 11.694 1.00 0.00 C ATOM 106 CG ASP A 8 2.074 -3.845 12.608 1.00 0.00 C ATOM 107 OD1 ASP A 8 1.831 -4.137 13.778 1.00 0.00 O ATOM 108 OD2 ASP A 8 3.254 -4.128 11.966 1.00 0.00 O ATOM 0 H ASP A 8 2.861 -1.357 12.904 1.00 0.00 H new ATOM 0 HA ASP A 8 0.918 -1.313 10.653 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.066 -3.399 11.988 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.224 -3.461 10.673 1.00 0.00 H new ATOM 114 N TYR A 9 -0.763 -0.265 12.227 1.00 0.00 N ATOM 115 CA TYR A 9 -1.723 0.631 12.951 1.00 0.00 C ATOM 116 C TYR A 9 -0.959 1.805 13.694 1.00 0.00 C ATOM 117 O TYR A 9 -1.332 2.192 14.805 1.00 0.00 O ATOM 118 CB TYR A 9 -2.608 -0.248 13.909 1.00 0.00 C ATOM 119 CG TYR A 9 -3.326 -1.440 13.217 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.309 -1.212 12.246 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.847 -2.744 13.407 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.794 -2.266 11.474 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.335 -3.795 12.636 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.306 -3.555 11.668 1.00 0.00 C ATOM 125 OH TYR A 9 -4.757 -4.584 10.882 1.00 0.00 O ATOM 0 H TYR A 9 -0.932 -0.277 11.221 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.388 1.126 12.243 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.978 -0.636 14.709 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.359 0.390 14.375 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.693 -0.214 12.095 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.094 -2.934 14.157 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.549 -2.082 10.724 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.960 -4.796 12.789 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.314 -5.417 11.148 1.00 0.00 H new ATOM 135 N GLY A 10 0.055 2.425 13.027 1.00 0.00 N ATOM 136 CA GLY A 10 0.705 3.681 13.488 1.00 0.00 C ATOM 137 C GLY A 10 0.055 4.921 12.906 1.00 0.00 C ATOM 138 O GLY A 10 -0.449 4.931 11.786 1.00 0.00 O ATOM 0 H GLY A 10 0.443 2.066 12.155 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.663 3.730 14.576 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.759 3.663 13.211 1.00 0.00 H new ATOM 142 N LYS A 11 0.095 5.973 13.710 1.00 0.00 N ATOM 143 CA LYS A 11 -0.675 7.223 13.433 1.00 0.00 C ATOM 144 C LYS A 11 -0.063 7.971 12.214 1.00 0.00 C ATOM 145 O LYS A 11 1.114 8.333 12.159 1.00 0.00 O ATOM 146 CB LYS A 11 -0.684 8.185 14.646 1.00 0.00 C ATOM 147 CG LYS A 11 0.607 8.413 15.477 1.00 0.00 C ATOM 148 CD LYS A 11 0.451 9.390 16.665 1.00 0.00 C ATOM 149 CE LYS A 11 0.212 10.877 16.324 1.00 0.00 C ATOM 150 NZ LYS A 11 1.364 11.519 15.662 1.00 0.00 N ATOM 0 H LYS A 11 0.648 6.007 14.567 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.701 6.921 13.222 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.009 9.160 14.282 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.451 7.829 15.334 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.951 7.452 15.859 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.386 8.790 14.815 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.381 9.046 17.280 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.350 9.323 17.278 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.661 10.958 15.676 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.020 11.420 17.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.138 12.514 15.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.194 11.472 16.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.573 11.024 14.771 1.00 0.00 H new ATOM 163 N CYS A 12 -0.965 8.143 11.248 1.00 0.00 N ATOM 164 CA CYS A 12 -0.644 8.615 9.876 1.00 0.00 C ATOM 165 C CYS A 12 -1.784 9.530 9.355 1.00 0.00 C ATOM 166 O CYS A 12 -2.667 9.985 10.094 1.00 0.00 O ATOM 167 CB CYS A 12 -0.428 7.369 8.989 1.00 0.00 C ATOM 168 SG CYS A 12 -1.910 6.570 8.383 1.00 0.00 S ATOM 0 H CYS A 12 -1.959 7.959 11.386 1.00 0.00 H new ATOM 0 HA CYS A 12 0.266 9.215 9.861 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.181 7.659 8.132 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.148 6.639 9.557 1.00 0.00 H new ATOM 173 N THR A 13 -1.703 9.839 8.051 1.00 0.00 N ATOM 174 CA THR A 13 -2.671 10.759 7.383 1.00 0.00 C ATOM 175 C THR A 13 -2.815 10.368 5.878 1.00 0.00 C ATOM 176 O THR A 13 -1.868 9.957 5.197 1.00 0.00 O ATOM 177 CB THR A 13 -2.194 12.266 7.478 1.00 0.00 C ATOM 178 OG1 THR A 13 -0.811 12.387 7.824 1.00 0.00 O ATOM 179 CG2 THR A 13 -2.922 13.069 8.550 1.00 0.00 C ATOM 0 H THR A 13 -0.983 9.472 7.429 1.00 0.00 H new ATOM 0 HA THR A 13 -3.629 10.664 7.893 1.00 0.00 H new ATOM 0 HB THR A 13 -2.406 12.650 6.480 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.567 13.335 7.868 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.544 14.091 8.558 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.990 13.079 8.335 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.753 12.612 9.525 1.00 0.00 H new ATOM 187 N TRP A 14 -4.050 10.587 5.378 1.00 0.00 N ATOM 188 CA TRP A 14 -4.380 10.533 3.920 1.00 0.00 C ATOM 189 C TRP A 14 -4.164 11.990 3.427 1.00 0.00 C ATOM 190 O TRP A 14 -4.918 12.913 3.760 1.00 0.00 O ATOM 191 CB TRP A 14 -5.832 10.041 3.673 1.00 0.00 C ATOM 192 CG TRP A 14 -6.112 8.535 3.858 1.00 0.00 C ATOM 193 CD1 TRP A 14 -5.178 7.477 3.997 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.355 7.921 3.870 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.809 6.228 4.097 1.00 0.00 N ATOM 196 CE2 TRP A 14 -7.158 6.523 4.018 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.668 8.453 3.784 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -8.271 5.651 4.089 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.749 7.573 3.856 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.554 6.195 4.008 1.00 0.00 C ATOM 0 H TRP A 14 -4.853 10.807 5.967 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.756 9.821 3.380 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.493 10.591 4.343 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.111 10.313 2.655 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.107 7.616 4.023 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -5.373 5.312 4.204 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.827 9.515 3.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.130 4.586 4.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.754 7.962 3.793 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.412 5.541 4.064 1.00 0.00 H new ATOM 211 N GLY A 15 -3.058 12.171 2.686 1.00 0.00 N ATOM 212 CA GLY A 15 -2.499 13.514 2.371 1.00 0.00 C ATOM 213 C GLY A 15 -1.629 13.825 3.619 1.00 0.00 C ATOM 214 O GLY A 15 -2.023 14.616 4.481 1.00 0.00 O ATOM 0 H GLY A 15 -2.522 11.401 2.286 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.905 13.501 1.457 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.285 14.256 2.230 1.00 0.00 H new ATOM 218 N GLY A 16 -0.491 13.117 3.713 1.00 0.00 N ATOM 219 CA GLY A 16 0.298 13.047 4.949 1.00 0.00 C ATOM 220 C GLY A 16 1.573 12.209 4.811 1.00 0.00 C ATOM 221 O GLY A 16 2.222 12.141 3.761 1.00 0.00 O ATOM 0 H GLY A 16 -0.097 12.582 2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.568 14.057 5.257 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.320 12.627 5.742 1.00 0.00 H new ATOM 225 N THR A 17 1.868 11.533 5.929 1.00 0.00 N ATOM 226 CA THR A 17 2.902 10.463 5.972 1.00 0.00 C ATOM 227 C THR A 17 2.168 9.120 5.646 1.00 0.00 C ATOM 228 O THR A 17 1.075 8.818 6.154 1.00 0.00 O ATOM 229 CB THR A 17 3.601 10.306 7.369 1.00 0.00 C ATOM 230 OG1 THR A 17 3.773 11.570 8.003 1.00 0.00 O ATOM 231 CG2 THR A 17 4.999 9.680 7.234 1.00 0.00 C ATOM 0 H THR A 17 1.409 11.701 6.824 1.00 0.00 H new ATOM 0 HA THR A 17 3.685 10.724 5.260 1.00 0.00 H new ATOM 0 HB THR A 17 2.951 9.661 7.961 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.164 12.205 7.367 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.453 9.587 8.221 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.913 8.693 6.779 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.623 10.316 6.606 1.00 0.00 H new ATOM 239 N LYS A 18 2.852 8.343 4.799 1.00 0.00 N ATOM 240 CA LYS A 18 2.510 6.924 4.511 1.00 0.00 C ATOM 241 C LYS A 18 3.579 6.065 5.236 1.00 0.00 C ATOM 242 O LYS A 18 4.574 6.518 5.830 1.00 0.00 O ATOM 243 CB LYS A 18 2.473 6.614 2.981 1.00 0.00 C ATOM 244 CG LYS A 18 1.809 7.616 2.003 1.00 0.00 C ATOM 245 CD LYS A 18 2.729 8.744 1.488 1.00 0.00 C ATOM 246 CE LYS A 18 1.983 9.744 0.585 1.00 0.00 C ATOM 247 NZ LYS A 18 2.876 10.819 0.118 1.00 0.00 N ATOM 0 H LYS A 18 3.668 8.674 4.284 1.00 0.00 H new ATOM 0 HA LYS A 18 1.506 6.698 4.869 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.503 6.476 2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.968 5.656 2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.426 7.062 1.146 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.950 8.068 2.500 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.158 9.276 2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.559 8.307 0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.564 9.219 -0.273 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.146 10.177 1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.342 11.475 -0.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.256 11.335 0.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.661 10.407 -0.426 1.00 0.00 H new ATOM 260 N CYS A 19 3.338 4.755 5.186 1.00 0.00 N ATOM 261 CA CYS A 19 4.124 3.815 6.026 1.00 0.00 C ATOM 262 C CYS A 19 5.520 3.595 5.340 1.00 0.00 C ATOM 263 O CYS A 19 5.704 3.578 4.117 1.00 0.00 O ATOM 264 CB CYS A 19 3.278 2.547 6.231 1.00 0.00 C ATOM 265 SG CYS A 19 1.983 2.956 7.396 1.00 0.00 S ATOM 0 H CYS A 19 2.630 4.318 4.596 1.00 0.00 H new ATOM 0 HA CYS A 19 4.343 4.196 7.024 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.852 2.212 5.285 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.893 1.731 6.611 1.00 0.00 H new ATOM 270 N CYS A 20 6.490 3.554 6.262 1.00 0.00 N ATOM 271 CA CYS A 20 7.946 3.703 6.032 1.00 0.00 C ATOM 272 C CYS A 20 8.583 2.869 4.883 1.00 0.00 C ATOM 273 O CYS A 20 9.235 3.475 4.028 1.00 0.00 O ATOM 274 CB CYS A 20 8.658 3.323 7.349 1.00 0.00 C ATOM 275 SG CYS A 20 10.246 4.172 7.435 1.00 0.00 S ATOM 0 H CYS A 20 6.275 3.408 7.248 1.00 0.00 H new ATOM 0 HA CYS A 20 8.078 4.738 5.716 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.039 3.598 8.203 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.806 2.244 7.397 1.00 0.00 H new ATOM 280 N ARG A 21 8.450 1.533 4.874 1.00 0.00 N ATOM 281 CA ARG A 21 9.185 0.644 3.909 1.00 0.00 C ATOM 282 C ARG A 21 8.405 0.327 2.594 1.00 0.00 C ATOM 283 O ARG A 21 8.506 -0.752 2.001 1.00 0.00 O ATOM 284 CB ARG A 21 9.537 -0.651 4.706 1.00 0.00 C ATOM 285 CG ARG A 21 10.713 -0.530 5.710 1.00 0.00 C ATOM 286 CD ARG A 21 12.108 -0.212 5.126 1.00 0.00 C ATOM 287 NE ARG A 21 12.622 -1.297 4.223 1.00 0.00 N ATOM 288 CZ ARG A 21 12.702 -1.376 2.951 1.00 0.00 C ATOM 289 NH1 ARG A 21 12.299 -0.407 2.135 1.00 0.00 N ATOM 290 NH2 ARG A 21 13.208 -2.472 2.417 1.00 0.00 N ATOM 0 H ARG A 21 7.843 1.027 5.519 1.00 0.00 H new ATOM 0 HA ARG A 21 10.075 1.159 3.547 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.650 -0.971 5.252 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.774 -1.440 3.993 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.463 0.248 6.431 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.783 -1.467 6.263 1.00 0.00 H new ATOM 0 HD2 ARG A 21 12.059 0.724 4.570 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.813 -0.061 5.943 1.00 0.00 H new ATOM 0 HE ARG A 21 12.970 -2.120 4.715 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.903 0.451 2.519 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.386 -0.522 1.125 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.525 -3.233 3.018 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.282 -2.558 1.403 1.00 0.00 H new ATOM 303 N GLY A 22 7.656 1.332 2.144 1.00 0.00 N ATOM 304 CA GLY A 22 6.724 1.229 0.995 1.00 0.00 C ATOM 305 C GLY A 22 5.476 0.408 1.334 1.00 0.00 C ATOM 306 O GLY A 22 5.287 -0.717 0.864 1.00 0.00 O ATOM 0 H GLY A 22 7.671 2.260 2.566 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.425 2.229 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.240 0.771 0.151 1.00 0.00 H new ATOM 310 N ARG A 23 4.671 1.030 2.190 1.00 0.00 N ATOM 311 CA ARG A 23 3.534 0.374 2.864 1.00 0.00 C ATOM 312 C ARG A 23 2.263 1.296 2.779 1.00 0.00 C ATOM 313 O ARG A 23 2.384 2.518 2.987 1.00 0.00 O ATOM 314 CB ARG A 23 3.917 0.140 4.347 1.00 0.00 C ATOM 315 CG ARG A 23 4.985 -0.868 4.764 1.00 0.00 C ATOM 316 CD ARG A 23 5.268 -0.985 6.273 1.00 0.00 C ATOM 317 NE ARG A 23 4.121 -1.600 7.010 1.00 0.00 N ATOM 318 CZ ARG A 23 3.992 -1.902 8.239 1.00 0.00 C ATOM 319 NH1 ARG A 23 4.941 -1.699 9.144 1.00 0.00 N ATOM 320 NH2 ARG A 23 2.859 -2.441 8.631 1.00 0.00 N ATOM 0 H ARG A 23 4.783 2.012 2.444 1.00 0.00 H new ATOM 0 HA ARG A 23 3.308 -0.577 2.382 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.225 1.106 4.747 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.001 -0.142 4.866 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.689 -1.850 4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.916 -0.606 4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.164 -1.586 6.429 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.473 0.004 6.682 1.00 0.00 H new ATOM 0 HE ARG A 23 3.308 -1.812 6.432 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.829 -1.281 8.867 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.782 -1.961 10.117 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.112 -2.607 7.956 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.726 -2.694 9.610 1.00 0.00 H new ATOM 333 N PRO A 24 1.023 0.763 2.559 1.00 0.00 N ATOM 334 CA PRO A 24 -0.221 1.566 2.579 1.00 0.00 C ATOM 335 C PRO A 24 -0.707 1.924 4.016 1.00 0.00 C ATOM 336 O PRO A 24 -0.471 1.198 4.993 1.00 0.00 O ATOM 337 CB PRO A 24 -1.227 0.674 1.830 1.00 0.00 C ATOM 338 CG PRO A 24 -0.748 -0.760 2.070 1.00 0.00 C ATOM 339 CD PRO A 24 0.772 -0.648 2.204 1.00 0.00 C ATOM 0 HA PRO A 24 -0.084 2.544 2.117 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.239 0.819 2.207 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.246 0.910 0.766 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.194 -1.180 2.971 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.025 -1.413 1.242 1.00 0.00 H new ATOM 0 HD2 PRO A 24 1.151 -1.321 2.973 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.271 -0.915 1.272 1.00 0.00 H new ATOM 347 N CYS A 25 -1.436 3.047 4.086 1.00 0.00 N ATOM 348 CA CYS A 25 -2.144 3.472 5.318 1.00 0.00 C ATOM 349 C CYS A 25 -3.683 3.345 5.076 1.00 0.00 C ATOM 350 O CYS A 25 -4.195 3.481 3.958 1.00 0.00 O ATOM 351 CB CYS A 25 -1.734 4.928 5.695 1.00 0.00 C ATOM 352 SG CYS A 25 -1.274 4.940 7.424 1.00 0.00 S ATOM 0 H CYS A 25 -1.556 3.687 3.301 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.868 2.833 6.157 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.901 5.262 5.076 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.560 5.616 5.515 1.00 0.00 H new ATOM 357 N ARG A 26 -4.411 3.082 6.174 1.00 0.00 N ATOM 358 CA ARG A 26 -5.896 3.139 6.227 1.00 0.00 C ATOM 359 C ARG A 26 -6.273 4.364 7.128 1.00 0.00 C ATOM 360 O ARG A 26 -5.466 5.290 7.280 1.00 0.00 O ATOM 361 CB ARG A 26 -6.417 1.762 6.766 1.00 0.00 C ATOM 362 CG ARG A 26 -6.094 1.407 8.249 1.00 0.00 C ATOM 363 CD ARG A 26 -7.047 0.364 8.862 1.00 0.00 C ATOM 364 NE ARG A 26 -7.001 0.421 10.344 1.00 0.00 N ATOM 365 CZ ARG A 26 -7.904 -0.151 11.163 1.00 0.00 C ATOM 366 NH1 ARG A 26 -8.939 -0.874 10.740 1.00 0.00 N ATOM 367 NH2 ARG A 26 -7.756 0.015 12.464 1.00 0.00 N ATOM 0 H ARG A 26 -3.988 2.820 7.064 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.365 3.287 5.254 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.500 1.739 6.642 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.006 0.975 6.134 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.073 1.031 8.308 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.134 2.317 8.847 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.065 0.547 8.517 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.770 -0.634 8.522 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.229 0.931 10.774 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.084 -1.022 9.741 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.587 -1.280 11.415 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.975 0.564 12.822 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.423 -0.405 13.111 1.00 0.00 H new ATOM 380 N CYS A 27 -7.464 4.380 7.760 1.00 0.00 N ATOM 381 CA CYS A 27 -7.757 5.368 8.827 1.00 0.00 C ATOM 382 C CYS A 27 -8.439 4.617 10.024 1.00 0.00 C ATOM 383 O CYS A 27 -8.854 3.452 9.949 1.00 0.00 O ATOM 384 CB CYS A 27 -8.656 6.521 8.332 1.00 0.00 C ATOM 385 SG CYS A 27 -7.819 7.520 7.101 1.00 0.00 S ATOM 0 H CYS A 27 -8.228 3.735 7.558 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.819 5.823 9.144 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.574 6.113 7.909 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.945 7.147 9.176 1.00 0.00 H new ATOM 390 N SER A 28 -8.583 5.346 11.149 1.00 0.00 N ATOM 391 CA SER A 28 -9.389 4.917 12.333 1.00 0.00 C ATOM 392 C SER A 28 -10.909 4.711 12.003 1.00 0.00 C ATOM 393 O SER A 28 -11.394 4.939 10.889 1.00 0.00 O ATOM 394 CB SER A 28 -9.169 6.021 13.408 1.00 0.00 C ATOM 395 OG SER A 28 -7.907 5.846 14.039 1.00 0.00 O ATOM 0 H SER A 28 -8.144 6.258 11.272 1.00 0.00 H new ATOM 0 HA SER A 28 -9.063 3.939 12.685 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.218 7.006 12.944 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.965 5.979 14.152 1.00 0.00 H new ATOM 0 HG SER A 28 -7.267 6.494 13.676 1.00 0.00 H new ATOM 401 N MET A 29 -11.646 4.244 13.024 1.00 0.00 N ATOM 402 CA MET A 29 -13.090 3.868 12.925 1.00 0.00 C ATOM 403 C MET A 29 -14.050 5.061 12.619 1.00 0.00 C ATOM 404 O MET A 29 -15.039 4.870 11.905 1.00 0.00 O ATOM 405 CB MET A 29 -13.495 3.237 14.287 1.00 0.00 C ATOM 406 CG MET A 29 -12.967 1.815 14.554 1.00 0.00 C ATOM 407 SD MET A 29 -13.584 0.662 13.302 1.00 0.00 S ATOM 408 CE MET A 29 -12.079 0.264 12.386 1.00 0.00 C ATOM 0 H MET A 29 -11.262 4.110 13.960 1.00 0.00 H new ATOM 0 HA MET A 29 -13.192 3.181 12.085 1.00 0.00 H new ATOM 0 HB2 MET A 29 -13.144 3.890 15.086 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.583 3.217 14.347 1.00 0.00 H new ATOM 0 HG2 MET A 29 -11.877 1.819 14.547 1.00 0.00 H new ATOM 0 HG3 MET A 29 -13.279 1.485 15.545 1.00 0.00 H new ATOM 0 HE1 MET A 29 -12.315 -0.437 11.585 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.661 1.176 11.959 1.00 0.00 H new ATOM 0 HE3 MET A 29 -11.351 -0.187 13.060 1.00 0.00 H new ATOM 418 N ILE A 30 -13.753 6.263 13.143 1.00 0.00 N ATOM 419 CA ILE A 30 -14.530 7.506 12.847 1.00 0.00 C ATOM 420 C ILE A 30 -14.205 8.025 11.393 1.00 0.00 C ATOM 421 O ILE A 30 -15.149 8.309 10.650 1.00 0.00 O ATOM 422 CB ILE A 30 -14.223 8.503 14.048 1.00 0.00 C ATOM 423 CG1 ILE A 30 -15.218 9.712 14.038 1.00 0.00 C ATOM 424 CG2 ILE A 30 -12.765 9.056 14.032 1.00 0.00 C ATOM 425 CD1 ILE A 30 -15.120 10.839 12.990 1.00 0.00 C ATOM 0 H ILE A 30 -12.973 6.413 13.783 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.610 7.360 12.810 1.00 0.00 H new ATOM 0 HB ILE A 30 -14.348 7.914 14.957 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -16.221 9.293 13.957 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -15.148 10.186 15.017 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -12.622 9.729 14.877 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -12.061 8.227 14.105 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -12.592 9.598 13.103 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -15.906 11.572 13.169 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -14.147 11.324 13.067 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -15.237 10.418 11.991 1.00 0.00 H new ATOM 437 N GLY A 31 -12.928 8.107 10.985 1.00 0.00 N ATOM 438 CA GLY A 31 -12.525 8.688 9.679 1.00 0.00 C ATOM 439 C GLY A 31 -11.280 9.592 9.768 1.00 0.00 C ATOM 440 O GLY A 31 -10.314 9.397 9.025 1.00 0.00 O ATOM 0 H GLY A 31 -12.142 7.775 11.544 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.328 7.879 8.976 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.356 9.266 9.275 1.00 0.00 H new ATOM 444 N THR A 32 -11.322 10.576 10.682 1.00 0.00 N ATOM 445 CA THR A 32 -10.142 11.422 11.030 1.00 0.00 C ATOM 446 C THR A 32 -9.234 10.666 12.056 1.00 0.00 C ATOM 447 O THR A 32 -9.655 9.715 12.724 1.00 0.00 O ATOM 448 CB THR A 32 -10.600 12.784 11.651 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.469 12.567 12.764 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.363 13.668 10.644 1.00 0.00 C ATOM 0 H THR A 32 -12.165 10.815 11.204 1.00 0.00 H new ATOM 0 HA THR A 32 -9.582 11.622 10.117 1.00 0.00 H new ATOM 0 HB THR A 32 -9.685 13.291 11.957 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.742 13.430 13.139 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.657 14.600 11.127 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.719 13.888 9.793 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.253 13.142 10.299 1.00 0.00 H new ATOM 458 N ASN A 33 -7.961 11.117 12.141 1.00 0.00 N ATOM 459 CA ASN A 33 -6.855 10.482 12.934 1.00 0.00 C ATOM 460 C ASN A 33 -6.529 9.092 12.305 1.00 0.00 C ATOM 461 O ASN A 33 -6.764 8.040 12.905 1.00 0.00 O ATOM 462 CB ASN A 33 -7.232 10.347 14.453 1.00 0.00 C ATOM 463 CG ASN A 33 -7.309 11.680 15.221 1.00 0.00 C ATOM 464 OD1 ASN A 33 -8.354 12.328 15.268 1.00 0.00 O ATOM 465 ND2 ASN A 33 -6.216 12.115 15.830 1.00 0.00 N ATOM 0 H ASN A 33 -7.655 11.957 11.649 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.972 11.120 12.893 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.196 9.843 14.530 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.497 9.706 14.940 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.235 12.995 16.345 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.355 11.569 15.784 1.00 0.00 H new ATOM 472 N CYS A 34 -5.972 9.103 11.077 1.00 0.00 N ATOM 473 CA CYS A 34 -5.760 7.854 10.291 1.00 0.00 C ATOM 474 C CYS A 34 -4.613 6.971 10.891 1.00 0.00 C ATOM 475 O CYS A 34 -3.842 7.431 11.741 1.00 0.00 O ATOM 476 CB CYS A 34 -5.432 8.243 8.842 1.00 0.00 C ATOM 477 SG CYS A 34 -6.868 8.986 8.059 1.00 0.00 S ATOM 0 H CYS A 34 -5.661 9.952 10.605 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.671 7.256 10.329 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.597 8.943 8.826 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.119 7.361 8.283 1.00 0.00 H new ATOM 482 N GLU A 35 -4.537 5.682 10.477 1.00 0.00 N ATOM 483 CA GLU A 35 -3.484 4.745 11.010 1.00 0.00 C ATOM 484 C GLU A 35 -2.924 3.826 9.866 1.00 0.00 C ATOM 485 O GLU A 35 -3.413 3.845 8.739 1.00 0.00 O ATOM 486 CB GLU A 35 -4.031 3.807 12.134 1.00 0.00 C ATOM 487 CG GLU A 35 -5.048 4.349 13.160 1.00 0.00 C ATOM 488 CD GLU A 35 -5.490 3.286 14.167 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.574 2.708 14.107 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.542 3.059 15.132 1.00 0.00 O ATOM 0 H GLU A 35 -5.169 5.264 9.794 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.701 5.382 11.420 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.490 2.947 11.645 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.172 3.435 12.693 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.606 5.190 13.695 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.922 4.731 12.633 1.00 0.00 H new ATOM 498 N CYS A 36 -1.885 3.010 10.170 1.00 0.00 N ATOM 499 CA CYS A 36 -1.202 2.132 9.164 1.00 0.00 C ATOM 500 C CYS A 36 -2.001 0.795 9.009 1.00 0.00 C ATOM 501 O CYS A 36 -2.803 0.407 9.867 1.00 0.00 O ATOM 502 CB CYS A 36 0.281 1.780 9.567 1.00 0.00 C ATOM 503 SG CYS A 36 1.080 1.314 8.031 1.00 0.00 S ATOM 0 H CYS A 36 -1.493 2.936 11.109 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.173 2.689 8.227 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.778 2.634 10.028 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.311 0.965 10.291 1.00 0.00 H new ATOM 508 N THR A 37 -1.761 0.072 7.897 1.00 0.00 N ATOM 509 CA THR A 37 -2.274 -1.320 7.734 1.00 0.00 C ATOM 510 C THR A 37 -1.124 -2.208 7.119 1.00 0.00 C ATOM 511 O THR A 37 -0.442 -1.767 6.185 1.00 0.00 O ATOM 512 CB THR A 37 -3.562 -1.339 6.852 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.956 -2.687 6.613 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.439 -0.684 5.460 1.00 0.00 C ATOM 0 H THR A 37 -1.222 0.416 7.102 1.00 0.00 H new ATOM 0 HA THR A 37 -2.558 -1.730 8.703 1.00 0.00 H new ATOM 0 HB THR A 37 -4.280 -0.756 7.429 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.766 -2.698 6.061 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.393 -0.756 4.938 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.167 0.365 5.574 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.670 -1.198 4.883 1.00 0.00 H new ATOM 522 N PRO A 38 -0.905 -3.474 7.594 1.00 0.00 N ATOM 523 CA PRO A 38 0.186 -4.355 7.109 1.00 0.00 C ATOM 524 C PRO A 38 -0.124 -5.027 5.735 1.00 0.00 C ATOM 525 O PRO A 38 -1.213 -5.573 5.524 1.00 0.00 O ATOM 526 CB PRO A 38 0.340 -5.376 8.254 1.00 0.00 C ATOM 527 CG PRO A 38 -1.020 -5.432 8.952 1.00 0.00 C ATOM 528 CD PRO A 38 -1.626 -4.047 8.750 1.00 0.00 C ATOM 0 HA PRO A 38 1.104 -3.806 6.901 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.622 -6.356 7.868 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.123 -5.070 8.948 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.654 -6.207 8.520 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.910 -5.664 10.011 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.696 -4.110 8.555 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.500 -3.429 9.639 1.00 0.00 H new ATOM 536 N ARG A 39 0.860 -4.978 4.821 1.00 0.00 N ATOM 537 CA ARG A 39 0.722 -5.510 3.430 1.00 0.00 C ATOM 538 C ARG A 39 1.378 -6.917 3.186 1.00 0.00 C ATOM 539 O ARG A 39 1.309 -7.379 2.042 1.00 0.00 O ATOM 540 CB ARG A 39 1.357 -4.441 2.480 1.00 0.00 C ATOM 541 CG ARG A 39 2.763 -3.827 2.734 1.00 0.00 C ATOM 542 CD ARG A 39 3.966 -4.781 2.619 1.00 0.00 C ATOM 543 NE ARG A 39 5.236 -4.034 2.786 1.00 0.00 N ATOM 544 CZ ARG A 39 6.466 -4.562 2.655 1.00 0.00 C ATOM 545 NH1 ARG A 39 6.699 -5.834 2.336 1.00 0.00 N ATOM 546 NH2 ARG A 39 7.503 -3.771 2.856 1.00 0.00 N ATOM 0 H ARG A 39 1.776 -4.572 5.012 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.338 -5.676 3.236 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.386 -4.886 1.485 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.656 -3.607 2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.909 -3.009 2.029 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.769 -3.392 3.733 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.893 -5.561 3.377 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.953 -5.277 1.649 1.00 0.00 H new ATOM 0 HE ARG A 39 5.172 -3.043 3.018 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.918 -6.471 2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.658 -6.171 2.252 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.357 -2.792 3.102 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.450 -4.139 2.765 1.00 0.00 H new ATOM 559 N LEU A 40 1.974 -7.619 4.180 1.00 0.00 N ATOM 560 CA LEU A 40 2.599 -8.955 3.968 1.00 0.00 C ATOM 561 C LEU A 40 2.296 -9.847 5.209 1.00 0.00 C ATOM 562 O LEU A 40 1.429 -10.720 5.104 1.00 0.00 O ATOM 563 CB LEU A 40 4.121 -8.733 3.678 1.00 0.00 C ATOM 564 CG LEU A 40 4.952 -9.980 3.265 1.00 0.00 C ATOM 565 CD1 LEU A 40 4.500 -10.600 1.926 1.00 0.00 C ATOM 566 CD2 LEU A 40 6.453 -9.630 3.194 1.00 0.00 C ATOM 0 H LEU A 40 2.037 -7.284 5.141 1.00 0.00 H new ATOM 0 HA LEU A 40 2.190 -9.486 3.109 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.210 -7.990 2.886 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.576 -8.303 4.570 1.00 0.00 H new ATOM 0 HG LEU A 40 4.779 -10.729 4.038 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.122 -11.466 1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.458 -10.911 2.002 1.00 0.00 H new ATOM 0 HD13 LEU A 40 4.601 -9.861 1.131 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.020 -10.515 2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.608 -8.842 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.793 -9.286 4.171 1.00 0.00 H new ATOM 578 N ILE A 41 2.968 -9.636 6.359 1.00 0.00 N ATOM 579 CA ILE A 41 2.722 -10.414 7.610 1.00 0.00 C ATOM 580 C ILE A 41 1.842 -9.495 8.517 1.00 0.00 C ATOM 581 O ILE A 41 2.250 -8.391 8.900 1.00 0.00 O ATOM 582 CB ILE A 41 4.070 -10.807 8.331 1.00 0.00 C ATOM 583 CG1 ILE A 41 5.026 -11.641 7.412 1.00 0.00 C ATOM 584 CG2 ILE A 41 3.764 -11.671 9.586 1.00 0.00 C ATOM 585 CD1 ILE A 41 6.142 -10.806 6.768 1.00 0.00 C ATOM 0 H ILE A 41 3.695 -8.927 6.456 1.00 0.00 H new ATOM 0 HA ILE A 41 2.222 -11.358 7.391 1.00 0.00 H new ATOM 0 HB ILE A 41 4.562 -9.870 8.594 1.00 0.00 H new ATOM 0 HG12 ILE A 41 5.476 -12.441 8.000 1.00 0.00 H new ATOM 0 HG13 ILE A 41 4.438 -12.115 6.626 1.00 0.00 H new ATOM 0 HG21 ILE A 41 4.698 -11.939 10.080 1.00 0.00 H new ATOM 0 HG22 ILE A 41 3.139 -11.103 10.275 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.240 -12.578 9.284 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.765 -11.449 6.146 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.701 -10.022 6.152 1.00 0.00 H new ATOM 0 HD13 ILE A 41 6.754 -10.353 7.548 1.00 0.00 H new ATOM 597 N MET A 42 0.641 -9.990 8.874 1.00 0.00 N ATOM 598 CA MET A 42 -0.360 -9.210 9.653 1.00 0.00 C ATOM 599 C MET A 42 0.081 -9.058 11.145 1.00 0.00 C ATOM 600 O MET A 42 0.545 -10.010 11.782 1.00 0.00 O ATOM 601 CB MET A 42 -1.739 -9.929 9.557 1.00 0.00 C ATOM 602 CG MET A 42 -1.890 -11.360 10.119 1.00 0.00 C ATOM 603 SD MET A 42 -3.570 -11.963 9.837 1.00 0.00 S ATOM 604 CE MET A 42 -3.449 -12.638 8.166 1.00 0.00 C ATOM 0 H MET A 42 0.332 -10.933 8.637 1.00 0.00 H new ATOM 0 HA MET A 42 -0.438 -8.206 9.235 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.471 -9.300 10.063 1.00 0.00 H new ATOM 0 HB3 MET A 42 -2.019 -9.960 8.504 1.00 0.00 H new ATOM 0 HG2 MET A 42 -1.171 -12.025 9.640 1.00 0.00 H new ATOM 0 HG3 MET A 42 -1.667 -11.366 11.186 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.416 -13.043 7.866 1.00 0.00 H new ATOM 0 HE2 MET A 42 -3.157 -11.848 7.475 1.00 0.00 H new ATOM 0 HE3 MET A 42 -2.701 -13.431 8.147 1.00 0.00 H new ATOM 614 N GLU A 43 -0.067 -7.820 11.669 1.00 0.00 N ATOM 615 CA GLU A 43 0.323 -7.397 13.064 1.00 0.00 C ATOM 616 C GLU A 43 1.817 -7.737 13.430 1.00 0.00 C ATOM 617 O GLU A 43 2.136 -8.295 14.487 1.00 0.00 O ATOM 618 CB GLU A 43 -0.645 -8.081 14.071 1.00 0.00 C ATOM 619 CG GLU A 43 -2.135 -7.684 13.968 1.00 0.00 C ATOM 620 CD GLU A 43 -3.016 -8.438 14.965 1.00 0.00 C ATOM 621 OE1 GLU A 43 -3.579 -9.501 14.703 1.00 0.00 O ATOM 622 OE2 GLU A 43 -3.101 -7.794 16.174 1.00 0.00 O ATOM 0 H GLU A 43 -0.471 -7.054 11.130 1.00 0.00 H new ATOM 0 HA GLU A 43 0.245 -6.311 13.116 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.569 -9.160 13.939 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.301 -7.858 15.081 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.234 -6.612 14.140 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.490 -7.879 12.956 1.00 0.00 H new ATOM 630 N GLY A 44 2.720 -7.328 12.536 1.00 0.00 N ATOM 631 CA GLY A 44 4.180 -7.491 12.703 1.00 0.00 C ATOM 632 C GLY A 44 4.857 -7.762 11.351 1.00 0.00 C ATOM 633 O GLY A 44 4.993 -8.924 10.963 1.00 0.00 O ATOM 0 H GLY A 44 2.463 -6.868 11.663 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.602 -6.592 13.152 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.383 -8.315 13.388 1.00 0.00 H new ATOM 637 N LEU A 45 5.292 -6.693 10.659 1.00 0.00 N ATOM 638 CA LEU A 45 5.935 -6.798 9.317 1.00 0.00 C ATOM 639 C LEU A 45 7.457 -7.123 9.466 1.00 0.00 C ATOM 640 O LEU A 45 8.132 -6.630 10.378 1.00 0.00 O ATOM 641 CB LEU A 45 5.745 -5.438 8.557 1.00 0.00 C ATOM 642 CG LEU A 45 5.264 -5.480 7.079 1.00 0.00 C ATOM 643 CD1 LEU A 45 6.143 -6.314 6.130 1.00 0.00 C ATOM 644 CD2 LEU A 45 3.793 -5.905 6.955 1.00 0.00 C ATOM 0 H LEU A 45 5.213 -5.736 11.002 1.00 0.00 H new ATOM 0 HA LEU A 45 5.469 -7.605 8.752 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.031 -4.838 9.122 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.697 -4.908 8.582 1.00 0.00 H new ATOM 0 HG LEU A 45 5.365 -4.446 6.748 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.725 -6.281 5.124 1.00 0.00 H new ATOM 0 HD12 LEU A 45 7.153 -5.905 6.117 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.174 -7.347 6.476 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.506 -5.919 5.904 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.665 -6.901 7.379 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.163 -5.197 7.494 1.00 0.00 H new ATOM 656 N SER A 46 8.000 -7.906 8.514 1.00 0.00 N ATOM 657 CA SER A 46 9.471 -8.150 8.399 1.00 0.00 C ATOM 658 C SER A 46 10.261 -6.866 7.973 1.00 0.00 C ATOM 659 O SER A 46 11.212 -6.497 8.668 1.00 0.00 O ATOM 660 CB SER A 46 9.681 -9.301 7.377 1.00 0.00 C ATOM 661 OG SER A 46 9.138 -9.030 6.086 1.00 0.00 O ATOM 0 H SER A 46 7.447 -8.388 7.805 1.00 0.00 H new ATOM 0 HA SER A 46 9.865 -8.427 9.377 1.00 0.00 H new ATOM 0 HB2 SER A 46 10.749 -9.496 7.278 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.225 -10.210 7.769 1.00 0.00 H new ATOM 0 HG SER A 46 9.306 -9.792 5.494 1.00 0.00 H new ATOM 667 N PHE A 47 9.849 -6.180 6.890 1.00 0.00 N ATOM 668 CA PHE A 47 10.344 -4.822 6.540 1.00 0.00 C ATOM 669 C PHE A 47 9.258 -3.807 6.994 1.00 0.00 C ATOM 670 O PHE A 47 8.270 -3.564 6.291 1.00 0.00 O ATOM 671 CB PHE A 47 10.609 -4.722 5.009 1.00 0.00 C ATOM 672 CG PHE A 47 11.781 -5.574 4.486 1.00 0.00 C ATOM 673 CD1 PHE A 47 13.103 -5.164 4.694 1.00 0.00 C ATOM 674 CD2 PHE A 47 11.534 -6.774 3.809 1.00 0.00 C ATOM 675 CE1 PHE A 47 14.161 -5.941 4.229 1.00 0.00 C ATOM 676 CE2 PHE A 47 12.594 -7.550 3.347 1.00 0.00 C ATOM 677 CZ PHE A 47 13.906 -7.133 3.556 1.00 0.00 C ATOM 0 H PHE A 47 9.164 -6.546 6.229 1.00 0.00 H new ATOM 0 HA PHE A 47 11.289 -4.607 7.040 1.00 0.00 H new ATOM 0 HB2 PHE A 47 9.703 -5.017 4.480 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.799 -3.679 4.757 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.303 -4.241 5.217 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.517 -7.099 3.644 1.00 0.00 H new ATOM 0 HE1 PHE A 47 15.179 -5.619 4.390 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.398 -8.476 2.826 1.00 0.00 H new ATOM 0 HZ PHE A 47 14.727 -7.735 3.196 1.00 0.00 H new ATOM 687 N ALA A 48 9.445 -3.250 8.206 1.00 0.00 N ATOM 688 CA ALA A 48 8.413 -2.426 8.879 1.00 0.00 C ATOM 689 C ALA A 48 8.701 -0.923 8.683 1.00 0.00 C ATOM 690 O ALA A 48 7.941 -0.180 8.064 1.00 0.00 O ATOM 691 CB ALA A 48 8.401 -2.812 10.371 1.00 0.00 C ATOM 692 OXT ALA A 48 9.881 -0.510 9.256 1.00 0.00 O ATOM 0 H ALA A 48 10.305 -3.355 8.744 1.00 0.00 H new ATOM 0 HA ALA A 48 7.431 -2.614 8.445 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.649 -2.221 10.894 1.00 0.00 H new ATOM 0 HB2 ALA A 48 8.163 -3.871 10.471 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.382 -2.618 10.805 1.00 0.00 H new TER 699 ALA A 48