USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -4:sc= -0.065 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 60:sc= 1.18 USER MOD Single : A 11 LYS NZ :NH3+ -130:sc= -2 (180deg=-4.89!) USER MOD Single : A 12 GLN : amide:sc= -0.12 K(o=-0.12,f=-3.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -113:sc= -1.02 (180deg=-4.13!) USER MOD Single : A 25 ASN : amide:sc= -0.358 K(o=-0.36,f=-2.3) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.239 X(o=-0.24,f=-0.24) USER MOD Single : A 32 LYS NZ :NH3+ -161:sc= -0.0372 (180deg=-0.431) USER MOD Single : A 36 TYR OH : rot 180:sc= -1.53 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.563 -1.084 1.128 1.00 1.00 N HETATM 2 CA PCA A 1 2.327 -0.985 -0.139 1.00 1.00 C HETATM 3 CB PCA A 1 1.316 -1.424 -1.195 1.00 1.00 C HETATM 4 CG PCA A 1 0.430 -2.407 -0.395 1.00 1.00 C HETATM 5 CD PCA A 1 0.519 -1.852 1.024 1.00 1.00 C HETATM 6 OE PCA A 1 -0.268 -2.104 1.908 1.00 1.00 O HETATM 7 C PCA A 1 2.841 0.439 -0.315 1.00 1.00 C HETATM 8 O PCA A 1 2.519 1.298 0.470 1.00 1.00 O HETATM 0 H2 PCA A 1 1.213 -2.056 1.247 1.00 1.00 H new HETATM 0 HA PCA A 1 3.223 -1.603 -0.189 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.743 -0.584 -1.587 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.797 -1.907 -2.046 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.596 -2.419 -0.762 1.00 1.00 H new HETATM 0 HG3 PCA A 1 0.802 -3.430 -0.455 1.00 1.00 H new ATOM 15 N PHE A 2 3.618 0.680 -1.340 1.00 1.00 N ATOM 16 CA PHE A 2 4.170 2.012 -1.601 1.00 1.00 C ATOM 17 C PHE A 2 3.314 2.835 -2.574 1.00 1.00 C ATOM 18 O PHE A 2 2.557 2.298 -3.361 1.00 1.00 O ATOM 19 CB PHE A 2 5.556 1.720 -2.123 1.00 1.00 C ATOM 20 CG PHE A 2 5.545 0.771 -3.343 1.00 1.00 C ATOM 21 CD1 PHE A 2 5.120 1.211 -4.586 1.00 1.00 C ATOM 22 CD2 PHE A 2 5.958 -0.533 -3.207 1.00 1.00 C ATOM 23 CE1 PHE A 2 5.109 0.357 -5.667 1.00 1.00 C ATOM 24 CE2 PHE A 2 5.946 -1.389 -4.288 1.00 1.00 C ATOM 25 CZ PHE A 2 5.521 -0.941 -5.519 1.00 1.00 C ATOM 0 H PHE A 2 3.893 -0.028 -2.021 1.00 1.00 H new ATOM 0 HA PHE A 2 4.188 2.641 -0.711 1.00 1.00 H new ATOM 0 HB2 PHE A 2 6.040 2.656 -2.400 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.154 1.275 -1.327 1.00 1.00 H new ATOM 0 HD1 PHE A 2 4.794 2.233 -4.709 1.00 1.00 H new ATOM 0 HD2 PHE A 2 6.295 -0.890 -2.245 1.00 1.00 H new ATOM 0 HE1 PHE A 2 4.775 0.711 -6.631 1.00 1.00 H new ATOM 0 HE2 PHE A 2 6.270 -2.412 -4.169 1.00 1.00 H new ATOM 0 HZ PHE A 2 5.513 -1.611 -6.366 1.00 1.00 H new ATOM 35 N THR A 3 3.478 4.128 -2.460 1.00 1.00 N ATOM 36 CA THR A 3 2.741 5.109 -3.319 1.00 1.00 C ATOM 37 C THR A 3 3.749 6.128 -3.865 1.00 1.00 C ATOM 38 O THR A 3 4.866 6.199 -3.388 1.00 1.00 O ATOM 39 CB THR A 3 1.663 5.840 -2.476 1.00 1.00 C ATOM 40 OG1 THR A 3 2.352 6.435 -1.383 1.00 1.00 O ATOM 41 CG2 THR A 3 0.689 4.852 -1.814 1.00 1.00 C ATOM 0 H THR A 3 4.112 4.559 -1.787 1.00 1.00 H new ATOM 0 HA THR A 3 2.250 4.589 -4.142 1.00 1.00 H new ATOM 0 HB THR A 3 1.123 6.529 -3.125 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.298 6.180 -1.414 1.00 1.00 H new ATOM 0 HG21 THR A 3 -0.050 5.404 -1.233 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.184 4.269 -2.584 1.00 1.00 H new ATOM 0 HG23 THR A 3 1.242 4.182 -1.155 1.00 1.00 H new ATOM 49 N ASP A 4 3.324 6.882 -4.847 1.00 1.00 N ATOM 50 CA ASP A 4 4.222 7.909 -5.455 1.00 1.00 C ATOM 51 C ASP A 4 3.544 9.287 -5.369 1.00 1.00 C ATOM 52 O ASP A 4 3.518 10.050 -6.315 1.00 1.00 O ATOM 53 CB ASP A 4 4.493 7.498 -6.911 1.00 1.00 C ATOM 54 CG ASP A 4 5.564 8.418 -7.538 1.00 1.00 C ATOM 55 OD1 ASP A 4 6.679 8.373 -7.043 1.00 1.00 O ATOM 56 OD2 ASP A 4 5.210 9.113 -8.475 1.00 1.00 O ATOM 0 H ASP A 4 2.391 6.830 -5.255 1.00 1.00 H new ATOM 0 HA ASP A 4 5.172 7.974 -4.924 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.828 6.461 -6.947 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.571 7.555 -7.490 1.00 1.00 H new ATOM 61 N VAL A 5 3.013 9.557 -4.203 1.00 1.00 N ATOM 62 CA VAL A 5 2.315 10.847 -3.932 1.00 1.00 C ATOM 63 C VAL A 5 3.227 11.738 -3.072 1.00 1.00 C ATOM 64 O VAL A 5 4.051 11.249 -2.327 1.00 1.00 O ATOM 65 CB VAL A 5 1.005 10.460 -3.238 1.00 1.00 C ATOM 66 CG1 VAL A 5 1.257 9.832 -1.856 1.00 1.00 C ATOM 67 CG2 VAL A 5 0.057 11.670 -3.120 1.00 1.00 C ATOM 0 H VAL A 5 3.036 8.918 -3.408 1.00 1.00 H new ATOM 0 HA VAL A 5 2.093 11.427 -4.828 1.00 1.00 H new ATOM 0 HB VAL A 5 0.522 9.708 -3.862 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.304 9.571 -1.396 1.00 1.00 H new ATOM 0 HG12 VAL A 5 1.863 8.933 -1.970 1.00 1.00 H new ATOM 0 HG13 VAL A 5 1.783 10.546 -1.222 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.864 11.364 -2.623 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.540 12.455 -2.538 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -0.176 12.048 -4.115 1.00 1.00 H new ATOM 77 N LYS A 6 3.038 13.026 -3.199 1.00 1.00 N ATOM 78 CA LYS A 6 3.861 14.011 -2.428 1.00 1.00 C ATOM 79 C LYS A 6 3.596 14.082 -0.916 1.00 1.00 C ATOM 80 O LYS A 6 2.502 14.406 -0.493 1.00 1.00 O ATOM 81 CB LYS A 6 3.640 15.410 -3.039 1.00 1.00 C ATOM 82 CG LYS A 6 4.147 15.419 -4.503 1.00 1.00 C ATOM 83 CD LYS A 6 3.923 16.803 -5.153 1.00 1.00 C ATOM 84 CE LYS A 6 4.787 17.885 -4.472 1.00 1.00 C ATOM 85 NZ LYS A 6 4.593 19.193 -5.158 1.00 1.00 N ATOM 0 H LYS A 6 2.339 13.445 -3.812 1.00 1.00 H new ATOM 0 HA LYS A 6 4.889 13.660 -2.515 1.00 1.00 H new ATOM 0 HB2 LYS A 6 2.582 15.669 -3.008 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.170 16.162 -2.454 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.208 15.168 -4.527 1.00 1.00 H new ATOM 0 HG3 LYS A 6 3.626 14.654 -5.078 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.167 16.753 -6.214 1.00 1.00 H new ATOM 0 HD3 LYS A 6 2.870 17.076 -5.081 1.00 1.00 H new ATOM 0 HE2 LYS A 6 4.514 17.972 -3.420 1.00 1.00 H new ATOM 0 HE3 LYS A 6 5.838 17.599 -4.506 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 5.177 19.918 -4.695 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 4.874 19.107 -6.156 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 3.592 19.469 -5.103 1.00 1.00 H new ATOM 99 N CYS A 7 4.618 13.766 -0.153 1.00 1.00 N ATOM 100 CA CYS A 7 4.523 13.795 1.335 1.00 1.00 C ATOM 101 C CYS A 7 5.664 14.643 1.892 1.00 1.00 C ATOM 102 O CYS A 7 6.552 15.069 1.179 1.00 1.00 O ATOM 103 CB CYS A 7 4.652 12.385 1.954 1.00 1.00 C ATOM 104 SG CYS A 7 6.091 11.374 1.519 1.00 1.00 S ATOM 0 H CYS A 7 5.530 13.484 -0.511 1.00 1.00 H new ATOM 0 HA CYS A 7 3.546 14.206 1.589 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.642 12.498 3.038 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.758 11.822 1.684 1.00 1.00 H new ATOM 109 N THR A 8 5.570 14.841 3.176 1.00 1.00 N ATOM 110 CA THR A 8 6.531 15.610 3.961 1.00 1.00 C ATOM 111 C THR A 8 7.026 14.695 5.080 1.00 1.00 C ATOM 112 O THR A 8 8.211 14.627 5.351 1.00 1.00 O ATOM 113 CB THR A 8 5.834 16.863 4.535 1.00 1.00 C ATOM 114 OG1 THR A 8 5.368 17.566 3.392 1.00 1.00 O ATOM 115 CG2 THR A 8 6.850 17.824 5.178 1.00 1.00 C ATOM 0 H THR A 8 4.804 14.466 3.735 1.00 1.00 H new ATOM 0 HA THR A 8 7.372 15.947 3.355 1.00 1.00 H new ATOM 0 HB THR A 8 5.080 16.567 5.265 1.00 1.00 H new ATOM 0 HG1 THR A 8 4.907 18.383 3.676 1.00 1.00 H new ATOM 0 HG21 THR A 8 6.327 18.696 5.572 1.00 1.00 H new ATOM 0 HG22 THR A 8 7.369 17.315 5.990 1.00 1.00 H new ATOM 0 HG23 THR A 8 7.574 18.143 4.428 1.00 1.00 H new ATOM 123 N GLY A 9 6.086 14.018 5.694 1.00 1.00 N ATOM 124 CA GLY A 9 6.421 13.086 6.813 1.00 1.00 C ATOM 125 C GLY A 9 5.373 11.983 6.964 1.00 1.00 C ATOM 126 O GLY A 9 4.321 12.029 6.355 1.00 1.00 O ATOM 0 H GLY A 9 5.094 14.073 5.465 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.398 12.637 6.633 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.495 13.647 7.744 1.00 1.00 H new ATOM 130 N SER A 10 5.719 11.023 7.783 1.00 1.00 N ATOM 131 CA SER A 10 4.839 9.855 8.078 1.00 1.00 C ATOM 132 C SER A 10 3.373 10.277 8.308 1.00 1.00 C ATOM 133 O SER A 10 2.474 9.821 7.634 1.00 1.00 O ATOM 134 CB SER A 10 5.399 9.149 9.321 1.00 1.00 C ATOM 135 OG SER A 10 4.498 8.084 9.584 1.00 1.00 O ATOM 0 H SER A 10 6.611 11.002 8.277 1.00 1.00 H new ATOM 0 HA SER A 10 4.834 9.182 7.220 1.00 1.00 H new ATOM 0 HB2 SER A 10 6.407 8.776 9.141 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.459 9.832 10.168 1.00 1.00 H new ATOM 0 HG SER A 10 4.463 7.486 8.808 1.00 1.00 H new ATOM 141 N LYS A 11 3.208 11.148 9.273 1.00 1.00 N ATOM 142 CA LYS A 11 1.888 11.703 9.680 1.00 1.00 C ATOM 143 C LYS A 11 0.982 12.056 8.504 1.00 1.00 C ATOM 144 O LYS A 11 -0.194 11.800 8.534 1.00 1.00 O ATOM 145 CB LYS A 11 2.157 12.942 10.536 1.00 1.00 C ATOM 146 CG LYS A 11 2.893 12.549 11.840 1.00 1.00 C ATOM 147 CD LYS A 11 3.307 13.797 12.671 1.00 1.00 C ATOM 148 CE LYS A 11 2.088 14.618 13.160 1.00 1.00 C ATOM 149 NZ LYS A 11 1.467 15.380 12.038 1.00 1.00 N ATOM 0 H LYS A 11 3.985 11.514 9.823 1.00 1.00 H new ATOM 0 HA LYS A 11 1.350 10.936 10.236 1.00 1.00 H new ATOM 0 HB2 LYS A 11 2.758 13.657 9.973 1.00 1.00 H new ATOM 0 HB3 LYS A 11 1.216 13.436 10.777 1.00 1.00 H new ATOM 0 HG2 LYS A 11 2.248 11.909 12.442 1.00 1.00 H new ATOM 0 HG3 LYS A 11 3.780 11.966 11.594 1.00 1.00 H new ATOM 0 HD2 LYS A 11 3.894 13.477 13.532 1.00 1.00 H new ATOM 0 HD3 LYS A 11 3.951 14.435 12.065 1.00 1.00 H new ATOM 0 HE2 LYS A 11 1.349 13.949 13.602 1.00 1.00 H new ATOM 0 HE3 LYS A 11 2.402 15.309 13.943 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 1.343 16.373 12.320 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 2.084 15.331 11.202 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 0.540 14.967 11.809 1.00 1.00 H new ATOM 163 N GLN A 12 1.586 12.650 7.513 1.00 1.00 N ATOM 164 CA GLN A 12 0.902 13.075 6.287 1.00 1.00 C ATOM 165 C GLN A 12 0.487 11.867 5.427 1.00 1.00 C ATOM 166 O GLN A 12 -0.582 11.802 4.866 1.00 1.00 O ATOM 167 CB GLN A 12 1.862 13.952 5.592 1.00 1.00 C ATOM 168 CG GLN A 12 2.600 14.987 6.499 1.00 1.00 C ATOM 169 CD GLN A 12 1.609 15.862 7.278 1.00 1.00 C ATOM 170 OE1 GLN A 12 0.900 15.402 8.153 1.00 1.00 O ATOM 171 NE2 GLN A 12 1.527 17.133 6.992 1.00 1.00 N ATOM 0 H GLN A 12 2.583 12.864 7.518 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.029 13.601 6.500 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.608 13.328 5.100 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.332 14.493 4.808 1.00 1.00 H new ATOM 0 HG2 GLN A 12 3.250 14.461 7.198 1.00 1.00 H new ATOM 0 HG3 GLN A 12 3.240 15.620 5.884 1.00 1.00 H new ATOM 0 HE21 GLN A 12 2.116 17.530 6.260 1.00 1.00 H new ATOM 0 HE22 GLN A 12 0.874 17.729 7.500 1.00 1.00 H new ATOM 180 N CYS A 13 1.399 10.935 5.378 1.00 1.00 N ATOM 181 CA CYS A 13 1.216 9.681 4.598 1.00 1.00 C ATOM 182 C CYS A 13 0.189 8.742 5.239 1.00 1.00 C ATOM 183 O CYS A 13 -0.369 7.916 4.553 1.00 1.00 O ATOM 184 CB CYS A 13 2.599 9.037 4.491 1.00 1.00 C ATOM 185 SG CYS A 13 2.753 7.420 3.701 1.00 1.00 S ATOM 0 H CYS A 13 2.294 10.995 5.864 1.00 1.00 H new ATOM 0 HA CYS A 13 0.812 9.898 3.609 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.244 9.730 3.951 1.00 1.00 H new ATOM 0 HB3 CYS A 13 3.000 8.950 5.501 1.00 1.00 H new ATOM 190 N TRP A 14 -0.018 8.885 6.524 1.00 1.00 N ATOM 191 CA TRP A 14 -1.003 8.023 7.236 1.00 1.00 C ATOM 192 C TRP A 14 -2.437 8.166 6.641 1.00 1.00 C ATOM 193 O TRP A 14 -2.978 7.183 6.170 1.00 1.00 O ATOM 194 CB TRP A 14 -0.935 8.437 8.719 1.00 1.00 C ATOM 195 CG TRP A 14 0.162 7.674 9.471 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.398 7.373 8.980 1.00 1.00 C ATOM 197 CD2 TRP A 14 0.064 7.199 10.735 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.970 6.733 9.980 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.256 6.572 11.080 1.00 1.00 C ATOM 200 CE3 TRP A 14 -0.973 7.244 11.657 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.411 5.994 12.337 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -0.821 6.665 12.916 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.367 6.040 13.255 1.00 1.00 C ATOM 0 H TRP A 14 0.458 9.568 7.113 1.00 1.00 H new ATOM 0 HA TRP A 14 -0.762 6.966 7.120 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -0.747 9.508 8.789 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -1.898 8.251 9.193 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.808 7.603 8.008 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.923 6.377 9.908 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -1.902 7.730 11.398 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.341 5.511 12.599 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.632 6.704 13.628 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.483 5.589 14.230 1.00 1.00 H new ATOM 214 N PRO A 15 -3.020 9.352 6.663 1.00 1.00 N ATOM 215 CA PRO A 15 -4.366 9.609 6.079 1.00 1.00 C ATOM 216 C PRO A 15 -4.326 9.378 4.568 1.00 1.00 C ATOM 217 O PRO A 15 -5.238 8.787 4.029 1.00 1.00 O ATOM 218 CB PRO A 15 -4.686 11.053 6.475 1.00 1.00 C ATOM 219 CG PRO A 15 -3.286 11.696 6.539 1.00 1.00 C ATOM 220 CD PRO A 15 -2.457 10.605 7.235 1.00 1.00 C ATOM 0 HA PRO A 15 -5.145 8.939 6.444 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.325 11.544 5.741 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.202 11.107 7.434 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.900 11.929 5.547 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.291 12.627 7.106 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.393 10.706 7.020 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.568 10.641 8.319 1.00 1.00 H new ATOM 228 N VAL A 16 -3.284 9.855 3.928 1.00 1.00 N ATOM 229 CA VAL A 16 -3.165 9.667 2.447 1.00 1.00 C ATOM 230 C VAL A 16 -3.301 8.175 2.094 1.00 1.00 C ATOM 231 O VAL A 16 -3.972 7.824 1.144 1.00 1.00 O ATOM 232 CB VAL A 16 -1.821 10.239 2.023 1.00 1.00 C ATOM 233 CG1 VAL A 16 -1.464 9.865 0.570 1.00 1.00 C ATOM 234 CG2 VAL A 16 -1.877 11.782 2.114 1.00 1.00 C ATOM 0 H VAL A 16 -2.515 10.364 4.365 1.00 1.00 H new ATOM 0 HA VAL A 16 -3.960 10.187 1.913 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.064 9.822 2.688 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.496 10.295 0.311 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.416 8.780 0.475 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -2.227 10.255 -0.104 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -0.917 12.199 1.811 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.660 12.157 1.455 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.094 12.078 3.140 1.00 1.00 H new ATOM 244 N CYS A 17 -2.658 7.349 2.882 1.00 1.00 N ATOM 245 CA CYS A 17 -2.711 5.881 2.658 1.00 1.00 C ATOM 246 C CYS A 17 -4.116 5.395 3.006 1.00 1.00 C ATOM 247 O CYS A 17 -4.680 4.603 2.281 1.00 1.00 O ATOM 248 CB CYS A 17 -1.675 5.219 3.550 1.00 1.00 C ATOM 249 SG CYS A 17 0.046 5.339 3.031 1.00 1.00 S ATOM 0 H CYS A 17 -2.093 7.639 3.680 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.493 5.630 1.620 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.759 5.652 4.547 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.929 4.163 3.639 1.00 1.00 H new ATOM 254 N LYS A 18 -4.638 5.881 4.110 1.00 1.00 N ATOM 255 CA LYS A 18 -6.015 5.486 4.553 1.00 1.00 C ATOM 256 C LYS A 18 -6.984 5.666 3.364 1.00 1.00 C ATOM 257 O LYS A 18 -7.845 4.852 3.099 1.00 1.00 O ATOM 258 CB LYS A 18 -6.449 6.392 5.722 1.00 1.00 C ATOM 259 CG LYS A 18 -7.740 5.888 6.343 1.00 1.00 C ATOM 260 CD LYS A 18 -8.153 6.760 7.556 1.00 1.00 C ATOM 261 CE LYS A 18 -8.486 8.203 7.118 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.930 8.999 8.297 1.00 1.00 N ATOM 0 H LYS A 18 -4.164 6.540 4.728 1.00 1.00 H new ATOM 0 HA LYS A 18 -6.025 4.447 4.882 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.664 6.420 6.477 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.586 7.413 5.366 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.534 5.898 5.597 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.614 4.853 6.661 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.019 6.317 8.048 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.345 6.776 8.288 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.610 8.666 6.664 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.269 8.191 6.360 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.153 9.969 7.997 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.777 8.562 8.712 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.170 9.022 9.006 1.00 1.00 H new ATOM 276 N GLN A 19 -6.782 6.766 2.688 1.00 1.00 N ATOM 277 CA GLN A 19 -7.615 7.126 1.504 1.00 1.00 C ATOM 278 C GLN A 19 -7.347 6.236 0.272 1.00 1.00 C ATOM 279 O GLN A 19 -8.251 5.617 -0.244 1.00 1.00 O ATOM 280 CB GLN A 19 -7.332 8.610 1.177 1.00 1.00 C ATOM 281 CG GLN A 19 -8.206 9.087 0.000 1.00 1.00 C ATOM 282 CD GLN A 19 -7.895 10.563 -0.280 1.00 1.00 C ATOM 283 OE1 GLN A 19 -6.786 10.926 -0.620 1.00 1.00 O ATOM 284 NE2 GLN A 19 -8.850 11.445 -0.157 1.00 1.00 N ATOM 0 H GLN A 19 -6.056 7.446 2.913 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.664 6.963 1.752 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -7.530 9.225 2.055 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -6.278 8.738 0.929 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -8.007 8.485 -0.886 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -9.262 8.963 0.239 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -9.784 11.149 0.128 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -8.662 12.430 -0.346 1.00 1.00 H new ATOM 293 N MET A 20 -6.106 6.204 -0.135 1.00 1.00 N ATOM 294 CA MET A 20 -5.645 5.430 -1.293 1.00 1.00 C ATOM 295 C MET A 20 -5.896 3.921 -1.207 1.00 1.00 C ATOM 296 O MET A 20 -6.521 3.332 -2.066 1.00 1.00 O ATOM 297 CB MET A 20 -4.147 5.742 -1.432 1.00 1.00 C ATOM 298 CG MET A 20 -3.778 5.622 -2.874 1.00 1.00 C ATOM 299 SD MET A 20 -2.032 5.758 -3.332 1.00 1.00 S ATOM 300 CE MET A 20 -1.885 7.563 -3.291 1.00 1.00 C ATOM 0 H MET A 20 -5.359 6.721 0.329 1.00 1.00 H new ATOM 0 HA MET A 20 -6.222 5.725 -2.169 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.932 6.746 -1.067 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.557 5.051 -0.830 1.00 1.00 H new ATOM 0 HG2 MET A 20 -4.140 4.657 -3.230 1.00 1.00 H new ATOM 0 HG3 MET A 20 -4.325 6.389 -3.421 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.866 7.851 -3.549 1.00 1.00 H new ATOM 0 HE2 MET A 20 -2.579 8.001 -4.009 1.00 1.00 H new ATOM 0 HE3 MET A 20 -2.122 7.925 -2.290 1.00 1.00 H new ATOM 310 N PHE A 21 -5.378 3.368 -0.145 1.00 1.00 N ATOM 311 CA PHE A 21 -5.484 1.910 0.134 1.00 1.00 C ATOM 312 C PHE A 21 -6.474 1.558 1.258 1.00 1.00 C ATOM 313 O PHE A 21 -7.424 0.826 1.050 1.00 1.00 O ATOM 314 CB PHE A 21 -4.081 1.435 0.509 1.00 1.00 C ATOM 315 CG PHE A 21 -3.017 1.609 -0.591 1.00 1.00 C ATOM 316 CD1 PHE A 21 -3.331 1.863 -1.919 1.00 1.00 C ATOM 317 CD2 PHE A 21 -1.682 1.502 -0.238 1.00 1.00 C ATOM 318 CE1 PHE A 21 -2.334 2.005 -2.862 1.00 1.00 C ATOM 319 CE2 PHE A 21 -0.687 1.643 -1.181 1.00 1.00 C ATOM 320 CZ PHE A 21 -1.011 1.895 -2.495 1.00 1.00 C ATOM 0 H PHE A 21 -4.866 3.889 0.567 1.00 1.00 H new ATOM 0 HA PHE A 21 -5.874 1.414 -0.755 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.756 1.977 1.397 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.132 0.381 0.781 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -4.365 1.950 -2.217 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -1.417 1.305 0.790 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -2.592 2.203 -3.892 1.00 1.00 H new ATOM 0 HE2 PHE A 21 0.349 1.556 -0.889 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.232 2.006 -3.234 1.00 1.00 H new ATOM 330 N GLY A 22 -6.201 2.104 2.411 1.00 1.00 N ATOM 331 CA GLY A 22 -7.023 1.888 3.636 1.00 1.00 C ATOM 332 C GLY A 22 -6.067 1.369 4.711 1.00 1.00 C ATOM 333 O GLY A 22 -6.347 0.417 5.412 1.00 1.00 O ATOM 0 H GLY A 22 -5.402 2.721 2.559 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.498 2.816 3.954 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.821 1.170 3.447 1.00 1.00 H new ATOM 337 N LYS A 23 -4.951 2.051 4.776 1.00 1.00 N ATOM 338 CA LYS A 23 -3.859 1.741 5.740 1.00 1.00 C ATOM 339 C LYS A 23 -3.527 3.066 6.451 1.00 1.00 C ATOM 340 O LYS A 23 -2.666 3.786 5.985 1.00 1.00 O ATOM 341 CB LYS A 23 -2.635 1.203 4.951 1.00 1.00 C ATOM 342 CG LYS A 23 -2.989 -0.081 4.171 1.00 1.00 C ATOM 343 CD LYS A 23 -3.314 -1.240 5.148 1.00 1.00 C ATOM 344 CE LYS A 23 -3.628 -2.521 4.352 1.00 1.00 C ATOM 345 NZ LYS A 23 -2.451 -2.938 3.538 1.00 1.00 N ATOM 0 H LYS A 23 -4.748 2.846 4.170 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.144 0.982 6.469 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.283 1.967 4.257 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.817 0.998 5.641 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.845 0.105 3.522 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.156 -0.363 3.527 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.469 -1.413 5.815 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.165 -0.972 5.774 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.905 -3.322 5.037 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.485 -2.349 3.700 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.673 -2.834 2.527 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.635 -2.339 3.776 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.223 -3.932 3.742 1.00 1.00 H new ATOM 359 N PRO A 24 -4.197 3.379 7.540 1.00 1.00 N ATOM 360 CA PRO A 24 -4.051 4.703 8.214 1.00 1.00 C ATOM 361 C PRO A 24 -2.634 4.976 8.735 1.00 1.00 C ATOM 362 O PRO A 24 -2.403 6.000 9.342 1.00 1.00 O ATOM 363 CB PRO A 24 -5.107 4.671 9.319 1.00 1.00 C ATOM 364 CG PRO A 24 -5.165 3.175 9.664 1.00 1.00 C ATOM 365 CD PRO A 24 -5.160 2.509 8.274 1.00 1.00 C ATOM 0 HA PRO A 24 -4.204 5.531 7.521 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.817 5.277 10.178 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.070 5.048 8.974 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.311 2.864 10.265 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -6.062 2.924 10.231 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.828 1.472 8.316 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -6.148 2.509 7.814 1.00 1.00 H new ATOM 373 N ASN A 25 -1.733 4.060 8.489 1.00 1.00 N ATOM 374 CA ASN A 25 -0.334 4.180 8.913 1.00 1.00 C ATOM 375 C ASN A 25 0.498 4.303 7.648 1.00 1.00 C ATOM 376 O ASN A 25 -0.006 4.386 6.547 1.00 1.00 O ATOM 377 CB ASN A 25 0.000 2.942 9.691 1.00 1.00 C ATOM 378 CG ASN A 25 -0.821 2.870 10.980 1.00 1.00 C ATOM 379 OD1 ASN A 25 -2.024 2.701 10.958 1.00 1.00 O ATOM 380 ND2 ASN A 25 -0.213 2.997 12.127 1.00 1.00 N ATOM 0 H ASN A 25 -1.937 3.197 7.985 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.142 5.047 9.546 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -0.195 2.060 9.081 1.00 1.00 H new ATOM 0 HB3 ASN A 25 1.063 2.934 9.931 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -0.747 2.954 12.995 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.797 3.139 12.156 1.00 1.00 H new ATOM 387 N GLY A 26 1.779 4.309 7.865 1.00 1.00 N ATOM 388 CA GLY A 26 2.741 4.424 6.734 1.00 1.00 C ATOM 389 C GLY A 26 3.863 5.390 7.078 1.00 1.00 C ATOM 390 O GLY A 26 3.910 5.935 8.163 1.00 1.00 O ATOM 0 H GLY A 26 2.208 4.238 8.788 1.00 1.00 H new ATOM 0 HA2 GLY A 26 3.157 3.443 6.503 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.220 4.768 5.840 1.00 1.00 H new ATOM 394 N LYS A 27 4.745 5.566 6.132 1.00 1.00 N ATOM 395 CA LYS A 27 5.908 6.485 6.325 1.00 1.00 C ATOM 396 C LYS A 27 6.195 7.264 5.041 1.00 1.00 C ATOM 397 O LYS A 27 5.660 6.927 4.008 1.00 1.00 O ATOM 398 CB LYS A 27 7.092 5.600 6.756 1.00 1.00 C ATOM 399 CG LYS A 27 7.297 4.426 5.767 1.00 1.00 C ATOM 400 CD LYS A 27 8.361 3.444 6.290 1.00 1.00 C ATOM 401 CE LYS A 27 9.774 4.019 6.085 1.00 1.00 C ATOM 402 NZ LYS A 27 10.791 3.050 6.582 1.00 1.00 N ATOM 0 H LYS A 27 4.710 5.107 5.222 1.00 1.00 H new ATOM 0 HA LYS A 27 5.710 7.238 7.088 1.00 1.00 H new ATOM 0 HB2 LYS A 27 8.000 6.201 6.806 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.913 5.209 7.758 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.353 3.901 5.620 1.00 1.00 H new ATOM 0 HG3 LYS A 27 7.601 4.814 4.795 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.193 3.246 7.349 1.00 1.00 H new ATOM 0 HD3 LYS A 27 8.271 2.490 5.770 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.942 4.227 5.028 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.871 4.966 6.615 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.743 3.443 6.441 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.636 2.873 7.595 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.705 2.156 6.057 1.00 1.00 H new ATOM 416 N CYS A 28 7.022 8.278 5.120 1.00 1.00 N ATOM 417 CA CYS A 28 7.351 9.077 3.914 1.00 1.00 C ATOM 418 C CYS A 28 8.788 8.751 3.491 1.00 1.00 C ATOM 419 O CYS A 28 9.584 8.297 4.290 1.00 1.00 O ATOM 420 CB CYS A 28 7.194 10.576 4.243 1.00 1.00 C ATOM 421 SG CYS A 28 7.505 11.762 2.910 1.00 1.00 S ATOM 0 H CYS A 28 7.483 8.583 5.977 1.00 1.00 H new ATOM 0 HA CYS A 28 6.678 8.835 3.091 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.179 10.736 4.606 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.868 10.812 5.067 1.00 1.00 H new ATOM 426 N MET A 29 9.065 8.998 2.236 1.00 1.00 N ATOM 427 CA MET A 29 10.398 8.739 1.644 1.00 1.00 C ATOM 428 C MET A 29 10.811 9.983 0.864 1.00 1.00 C ATOM 429 O MET A 29 10.653 10.043 -0.332 1.00 1.00 O ATOM 430 CB MET A 29 10.310 7.494 0.714 1.00 1.00 C ATOM 431 CG MET A 29 9.784 6.273 1.496 1.00 1.00 C ATOM 432 SD MET A 29 9.643 4.709 0.597 1.00 1.00 S ATOM 433 CE MET A 29 11.307 4.073 0.921 1.00 1.00 C ATOM 0 H MET A 29 8.389 9.384 1.577 1.00 1.00 H new ATOM 0 HA MET A 29 11.142 8.532 2.413 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.650 7.707 -0.127 1.00 1.00 H new ATOM 0 HB3 MET A 29 11.293 7.272 0.299 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.440 6.112 2.351 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.800 6.524 1.892 1.00 1.00 H new ATOM 0 HE1 MET A 29 11.424 3.100 0.444 1.00 1.00 H new ATOM 0 HE2 MET A 29 12.046 4.766 0.519 1.00 1.00 H new ATOM 0 HE3 MET A 29 11.454 3.970 1.996 1.00 1.00 H new ATOM 443 N ASN A 30 11.328 10.929 1.614 1.00 1.00 N ATOM 444 CA ASN A 30 11.810 12.247 1.091 1.00 1.00 C ATOM 445 C ASN A 30 11.036 12.672 -0.158 1.00 1.00 C ATOM 446 O ASN A 30 11.588 12.963 -1.203 1.00 1.00 O ATOM 447 CB ASN A 30 13.328 12.100 0.806 1.00 1.00 C ATOM 448 CG ASN A 30 13.930 13.453 0.396 1.00 1.00 C ATOM 449 OD1 ASN A 30 13.918 14.408 1.147 1.00 1.00 O ATOM 450 ND2 ASN A 30 14.465 13.573 -0.779 1.00 1.00 N ATOM 0 H ASN A 30 11.440 10.832 2.623 1.00 1.00 H new ATOM 0 HA ASN A 30 11.640 13.034 1.826 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.836 11.723 1.693 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.486 11.369 0.013 1.00 1.00 H new ATOM 0 HD21 ASN A 30 14.871 14.464 -1.066 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.480 12.777 -1.416 1.00 1.00 H new ATOM 457 N GLY A 31 9.739 12.682 0.019 1.00 1.00 N ATOM 458 CA GLY A 31 8.801 13.064 -1.059 1.00 1.00 C ATOM 459 C GLY A 31 7.706 12.061 -1.365 1.00 1.00 C ATOM 460 O GLY A 31 6.607 12.484 -1.647 1.00 1.00 O ATOM 0 H GLY A 31 9.286 12.432 0.898 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.335 14.012 -0.791 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.374 13.237 -1.970 1.00 1.00 H new ATOM 464 N LYS A 32 7.979 10.781 -1.328 1.00 1.00 N ATOM 465 CA LYS A 32 6.923 9.806 -1.623 1.00 1.00 C ATOM 466 C LYS A 32 6.569 8.940 -0.420 1.00 1.00 C ATOM 467 O LYS A 32 7.394 8.420 0.290 1.00 1.00 O ATOM 468 CB LYS A 32 7.387 8.936 -2.694 1.00 1.00 C ATOM 469 CG LYS A 32 7.986 9.686 -3.908 1.00 1.00 C ATOM 470 CD LYS A 32 6.912 10.587 -4.577 1.00 1.00 C ATOM 471 CE LYS A 32 7.539 11.373 -5.739 1.00 1.00 C ATOM 472 NZ LYS A 32 8.583 12.304 -5.225 1.00 1.00 N ATOM 0 H LYS A 32 8.891 10.383 -1.105 1.00 1.00 H new ATOM 0 HA LYS A 32 6.029 10.362 -1.905 1.00 1.00 H new ATOM 0 HB2 LYS A 32 8.139 8.256 -2.294 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.553 8.323 -3.036 1.00 1.00 H new ATOM 0 HG2 LYS A 32 8.830 10.295 -3.586 1.00 1.00 H new ATOM 0 HG3 LYS A 32 8.369 8.968 -4.633 1.00 1.00 H new ATOM 0 HD2 LYS A 32 6.088 9.975 -4.943 1.00 1.00 H new ATOM 0 HD3 LYS A 32 6.495 11.277 -3.843 1.00 1.00 H new ATOM 0 HE2 LYS A 32 7.979 10.683 -6.459 1.00 1.00 H new ATOM 0 HE3 LYS A 32 6.768 11.935 -6.266 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 8.770 13.041 -5.934 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 8.250 12.747 -4.345 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 9.458 11.775 -5.037 1.00 1.00 H new ATOM 486 N CYS A 33 5.288 8.833 -0.293 1.00 1.00 N ATOM 487 CA CYS A 33 4.643 8.049 0.790 1.00 1.00 C ATOM 488 C CYS A 33 4.762 6.535 0.643 1.00 1.00 C ATOM 489 O CYS A 33 4.976 5.999 -0.419 1.00 1.00 O ATOM 490 CB CYS A 33 3.173 8.482 0.847 1.00 1.00 C ATOM 491 SG CYS A 33 1.962 7.587 1.851 1.00 1.00 S ATOM 0 H CYS A 33 4.625 9.279 -0.927 1.00 1.00 H new ATOM 0 HA CYS A 33 5.169 8.263 1.720 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.161 9.518 1.185 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.801 8.476 -0.178 1.00 1.00 H new ATOM 496 N ARG A 34 4.619 5.914 1.779 1.00 1.00 N ATOM 497 CA ARG A 34 4.678 4.445 1.935 1.00 1.00 C ATOM 498 C ARG A 34 3.558 4.082 2.897 1.00 1.00 C ATOM 499 O ARG A 34 3.297 4.818 3.825 1.00 1.00 O ATOM 500 CB ARG A 34 6.020 4.082 2.518 1.00 1.00 C ATOM 501 CG ARG A 34 6.131 2.560 2.841 1.00 1.00 C ATOM 502 CD ARG A 34 5.841 1.705 1.596 1.00 1.00 C ATOM 503 NE ARG A 34 5.856 0.268 1.994 1.00 1.00 N ATOM 504 CZ ARG A 34 6.616 -0.568 1.353 1.00 1.00 C ATOM 505 NH1 ARG A 34 6.163 -1.103 0.254 1.00 1.00 N ATOM 506 NH2 ARG A 34 7.797 -0.847 1.834 1.00 1.00 N ATOM 0 H ARG A 34 4.453 6.405 2.657 1.00 1.00 H new ATOM 0 HA ARG A 34 4.561 3.914 0.991 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.806 4.361 1.816 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.186 4.658 3.428 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.131 2.337 3.214 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.430 2.302 3.634 1.00 1.00 H new ATOM 0 HD2 ARG A 34 4.873 1.970 1.172 1.00 1.00 H new ATOM 0 HD3 ARG A 34 6.589 1.892 0.825 1.00 1.00 H new ATOM 0 HE ARG A 34 5.273 -0.057 2.765 1.00 1.00 H new ATOM 0 HH11 ARG A 34 5.231 -0.862 -0.084 1.00 1.00 H new ATOM 0 HH12 ARG A 34 6.740 -1.762 -0.268 1.00 1.00 H new ATOM 0 HH21 ARG A 34 8.111 -0.411 2.701 1.00 1.00 H new ATOM 0 HH22 ARG A 34 8.406 -1.501 1.343 1.00 1.00 H new ATOM 520 N CYS A 35 2.929 2.968 2.668 1.00 1.00 N ATOM 521 CA CYS A 35 1.837 2.511 3.527 1.00 1.00 C ATOM 522 C CYS A 35 2.267 1.170 4.106 1.00 1.00 C ATOM 523 O CYS A 35 3.155 0.525 3.575 1.00 1.00 O ATOM 524 CB CYS A 35 0.617 2.397 2.653 1.00 1.00 C ATOM 525 SG CYS A 35 0.211 3.858 1.667 1.00 1.00 S ATOM 0 H CYS A 35 3.143 2.343 1.891 1.00 1.00 H new ATOM 0 HA CYS A 35 1.608 3.186 4.352 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.756 1.554 1.977 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -0.238 2.161 3.286 1.00 1.00 H new ATOM 530 N TYR A 36 1.626 0.792 5.176 1.00 1.00 N ATOM 531 CA TYR A 36 1.962 -0.491 5.830 1.00 1.00 C ATOM 532 C TYR A 36 0.783 -1.456 5.624 1.00 1.00 C ATOM 533 O TYR A 36 -0.125 -1.150 4.885 1.00 1.00 O ATOM 534 CB TYR A 36 2.200 -0.240 7.318 1.00 1.00 C ATOM 535 CG TYR A 36 3.345 0.752 7.641 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.533 0.804 6.946 1.00 1.00 C ATOM 537 CD2 TYR A 36 3.147 1.596 8.711 1.00 1.00 C ATOM 538 CE1 TYR A 36 5.509 1.695 7.332 1.00 1.00 C ATOM 539 CE2 TYR A 36 4.115 2.484 9.096 1.00 1.00 C ATOM 540 CZ TYR A 36 5.301 2.536 8.410 1.00 1.00 C ATOM 541 OH TYR A 36 6.274 3.418 8.818 1.00 1.00 O ATOM 0 H TYR A 36 0.880 1.324 5.624 1.00 1.00 H new ATOM 0 HA TYR A 36 2.865 -0.926 5.402 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.278 0.138 7.759 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.418 -1.192 7.801 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.698 0.149 6.103 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.214 1.557 9.254 1.00 1.00 H new ATOM 0 HE1 TYR A 36 6.442 1.737 6.790 1.00 1.00 H new ATOM 0 HE2 TYR A 36 3.945 3.141 9.936 1.00 1.00 H new ATOM 0 HH TYR A 36 5.950 3.928 9.590 1.00 1.00 H new ATOM 551 N SER A 37 0.842 -2.591 6.275 1.00 1.00 N ATOM 552 CA SER A 37 -0.237 -3.611 6.152 1.00 1.00 C ATOM 553 C SER A 37 -0.954 -3.767 7.507 1.00 1.00 C ATOM 554 O SER A 37 -2.159 -3.581 7.501 1.00 1.00 O ATOM 555 CB SER A 37 0.388 -4.944 5.709 1.00 1.00 C ATOM 556 OG SER A 37 -0.708 -5.829 5.586 1.00 1.00 O ATOM 557 OXT SER A 37 -0.260 -4.063 8.467 1.00 1.00 O ATOM 0 H SER A 37 1.607 -2.855 6.896 1.00 1.00 H new ATOM 0 HA SER A 37 -0.971 -3.298 5.409 1.00 1.00 H new ATOM 0 HB2 SER A 37 0.920 -4.838 4.763 1.00 1.00 H new ATOM 0 HB3 SER A 37 1.110 -5.306 6.441 1.00 1.00 H new ATOM 0 HG SER A 37 -0.387 -6.710 5.302 1.00 1.00 H new TER 563 SER A 37