USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 ASN : amide:sc= -8.22! C(o=-8.7!,f=-20!) USER MOD Set 1.2: A 28 MET CE :methyl 145:sc= -0.45 (180deg=-2.33!) USER MOD Single : A 9 THR OG1 : rot 150:sc= -0.771 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc=-0.00645 USER MOD Single : A 22 THR OG1 : rot -41:sc= 0.894 USER MOD Single : A 23 TYR OH : rot 30:sc= -3.63! USER MOD Single : A 33 SER OG : rot 164:sc= -1.47! USER MOD Single : A 36 SER OG : rot 180:sc= -0.0425 USER MOD Single : A 38 THR OG1 : rot 180:sc= -1.45 USER MOD Single : A 44 HIS : no HD1:sc= -19.9! C(o=-20!,f=-18!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N ALA A 4 -8.180 4.840 -2.284 1.00 0.00 N ATOM 52 CA ALA A 4 -8.801 4.412 -1.037 1.00 0.00 C ATOM 53 C ALA A 4 -8.974 2.897 -0.988 1.00 0.00 C ATOM 54 O ALA A 4 -8.383 2.222 -0.146 1.00 0.00 O ATOM 55 CB ALA A 4 -10.140 5.106 -0.862 1.00 0.00 C ATOM 0 HA ALA A 4 -8.141 4.693 -0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.599 4.781 0.072 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.990 6.185 -0.837 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.794 4.850 -1.696 1.00 0.00 H new ATOM 61 N PRO A 5 -9.795 2.343 -1.894 1.00 0.00 N ATOM 62 CA PRO A 5 -10.050 0.904 -1.953 1.00 0.00 C ATOM 63 C PRO A 5 -8.776 0.082 -1.805 1.00 0.00 C ATOM 64 O PRO A 5 -7.675 0.580 -2.030 1.00 0.00 O ATOM 65 CB PRO A 5 -10.654 0.717 -3.343 1.00 0.00 C ATOM 66 CG PRO A 5 -11.337 2.010 -3.632 1.00 0.00 C ATOM 67 CD PRO A 5 -10.540 3.081 -2.931 1.00 0.00 C ATOM 0 HA PRO A 5 -10.695 0.566 -1.142 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.884 0.501 -4.084 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.357 -0.116 -3.361 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.377 2.196 -4.705 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -12.366 1.994 -3.273 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.867 3.594 -3.619 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.188 3.840 -2.494 1.00 0.00 H new ATOM 75 N CYS A 6 -8.932 -1.178 -1.418 1.00 0.00 N ATOM 76 CA CYS A 6 -7.789 -2.062 -1.234 1.00 0.00 C ATOM 77 C CYS A 6 -8.223 -3.520 -1.198 1.00 0.00 C ATOM 78 O CYS A 6 -8.216 -4.155 -0.144 1.00 0.00 O ATOM 79 CB CYS A 6 -7.060 -1.709 0.061 1.00 0.00 C ATOM 80 SG CYS A 6 -8.108 -1.813 1.549 1.00 0.00 S ATOM 0 H CYS A 6 -9.836 -1.609 -1.226 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.116 -1.925 -2.080 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.208 -2.378 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.662 -0.698 -0.021 1.00 0.00 H new ATOM 85 N ILE A 7 -8.598 -4.048 -2.357 1.00 0.00 N ATOM 86 CA ILE A 7 -9.032 -5.432 -2.453 1.00 0.00 C ATOM 87 C ILE A 7 -8.353 -6.145 -3.615 1.00 0.00 C ATOM 88 O ILE A 7 -9.017 -6.730 -4.471 1.00 0.00 O ATOM 89 CB ILE A 7 -10.551 -5.536 -2.633 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.277 -4.906 -1.443 1.00 0.00 C ATOM 91 CG2 ILE A 7 -10.952 -6.993 -2.800 1.00 0.00 C ATOM 92 CD1 ILE A 7 -11.017 -5.612 -0.131 1.00 0.00 C ATOM 0 H ILE A 7 -8.610 -3.538 -3.240 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.748 -5.911 -1.516 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.839 -4.989 -3.531 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.971 -3.864 -1.352 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.349 -4.907 -1.640 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.032 -7.061 -2.927 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.456 -7.409 -3.677 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.655 -7.556 -1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.564 -5.110 0.667 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.349 -6.648 -0.203 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.950 -5.588 0.090 1.00 0.00 H new ATOM 104 N CYS A 8 -7.030 -6.098 -3.636 1.00 0.00 N ATOM 105 CA CYS A 8 -6.265 -6.743 -4.688 1.00 0.00 C ATOM 106 C CYS A 8 -6.163 -8.237 -4.419 1.00 0.00 C ATOM 107 O CYS A 8 -6.222 -9.055 -5.337 1.00 0.00 O ATOM 108 CB CYS A 8 -4.868 -6.133 -4.764 1.00 0.00 C ATOM 109 SG CYS A 8 -4.812 -4.518 -5.599 1.00 0.00 S ATOM 0 H CYS A 8 -6.465 -5.619 -2.935 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.774 -6.589 -5.640 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.475 -6.022 -3.753 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.208 -6.825 -5.288 1.00 0.00 H new ATOM 114 N THR A 9 -6.013 -8.578 -3.147 1.00 0.00 N ATOM 115 CA THR A 9 -5.905 -9.963 -2.733 1.00 0.00 C ATOM 116 C THR A 9 -5.933 -10.087 -1.222 1.00 0.00 C ATOM 117 O THR A 9 -5.374 -9.254 -0.508 1.00 0.00 O ATOM 118 CB THR A 9 -4.609 -10.572 -3.257 1.00 0.00 C ATOM 119 OG1 THR A 9 -4.396 -11.857 -2.702 1.00 0.00 O ATOM 120 CG2 THR A 9 -3.388 -9.731 -2.955 1.00 0.00 C ATOM 0 H THR A 9 -5.963 -7.906 -2.381 1.00 0.00 H new ATOM 0 HA THR A 9 -6.759 -10.498 -3.147 1.00 0.00 H new ATOM 0 HB THR A 9 -4.733 -10.627 -4.338 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.898 -12.410 -3.339 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.500 -10.221 -3.355 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.499 -8.750 -3.416 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.284 -9.615 -1.876 1.00 0.00 H new ATOM 128 N MET A 10 -6.546 -11.154 -0.741 1.00 0.00 N ATOM 129 CA MET A 10 -6.596 -11.409 0.684 1.00 0.00 C ATOM 130 C MET A 10 -5.469 -12.360 1.046 1.00 0.00 C ATOM 131 O MET A 10 -5.552 -13.106 2.022 1.00 0.00 O ATOM 132 CB MET A 10 -7.948 -12.005 1.082 1.00 0.00 C ATOM 133 CG MET A 10 -8.764 -11.105 1.996 1.00 0.00 C ATOM 134 SD MET A 10 -8.915 -9.423 1.362 1.00 0.00 S ATOM 135 CE MET A 10 -8.441 -8.473 2.803 1.00 0.00 C ATOM 0 H MET A 10 -7.014 -11.855 -1.316 1.00 0.00 H new ATOM 0 HA MET A 10 -6.477 -10.471 1.226 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.524 -12.211 0.180 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.782 -12.960 1.580 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.759 -11.531 2.125 1.00 0.00 H new ATOM 0 HG3 MET A 10 -8.299 -11.077 2.981 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.485 -7.409 2.568 1.00 0.00 H new ATOM 0 HE2 MET A 10 -9.124 -8.692 3.624 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.425 -8.738 3.096 1.00 0.00 H new ATOM 145 N GLN A 11 -4.411 -12.333 0.233 1.00 0.00 N ATOM 146 CA GLN A 11 -3.261 -13.202 0.450 1.00 0.00 C ATOM 147 C GLN A 11 -2.274 -12.573 1.430 1.00 0.00 C ATOM 148 O GLN A 11 -2.500 -12.590 2.640 1.00 0.00 O ATOM 149 CB GLN A 11 -2.573 -13.508 -0.884 1.00 0.00 C ATOM 150 CG GLN A 11 -3.138 -14.725 -1.598 1.00 0.00 C ATOM 151 CD GLN A 11 -2.136 -15.366 -2.541 1.00 0.00 C ATOM 152 OE1 GLN A 11 -1.331 -14.679 -3.168 1.00 0.00 O ATOM 153 NE2 GLN A 11 -2.183 -16.689 -2.646 1.00 0.00 N ATOM 0 H GLN A 11 -4.330 -11.720 -0.578 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.615 -14.136 0.886 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.664 -12.640 -1.537 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.509 -13.663 -0.707 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.457 -15.460 -0.859 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.025 -14.433 -2.160 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.867 -17.219 -2.107 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.535 -17.175 -3.266 1.00 0.00 H new ATOM 162 N TYR A 12 -1.179 -12.021 0.911 1.00 0.00 N ATOM 163 CA TYR A 12 -0.173 -11.398 1.758 1.00 0.00 C ATOM 164 C TYR A 12 0.991 -10.871 0.928 1.00 0.00 C ATOM 165 O TYR A 12 2.078 -11.447 0.937 1.00 0.00 O ATOM 166 CB TYR A 12 0.339 -12.400 2.793 1.00 0.00 C ATOM 167 CG TYR A 12 0.408 -11.841 4.197 1.00 0.00 C ATOM 168 CD1 TYR A 12 -0.747 -11.640 4.942 1.00 0.00 C ATOM 169 CD2 TYR A 12 1.628 -11.515 4.777 1.00 0.00 C ATOM 170 CE1 TYR A 12 -0.688 -11.129 6.225 1.00 0.00 C ATOM 171 CE2 TYR A 12 1.695 -11.004 6.060 1.00 0.00 C ATOM 172 CZ TYR A 12 0.534 -10.813 6.780 1.00 0.00 C ATOM 173 OH TYR A 12 0.596 -10.306 8.057 1.00 0.00 O ATOM 0 H TYR A 12 -0.969 -11.994 -0.087 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.638 -10.556 2.271 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.311 -13.275 2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.332 -12.740 2.497 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.706 -11.887 4.512 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.539 -11.663 4.216 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.596 -10.978 6.791 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.651 -10.756 6.496 1.00 0.00 H new ATOM 0 HH TYR A 12 1.531 -10.138 8.297 1.00 0.00 H new ATOM 183 N ASP A 13 0.764 -9.768 0.221 1.00 0.00 N ATOM 184 CA ASP A 13 1.806 -9.165 -0.594 1.00 0.00 C ATOM 185 C ASP A 13 2.293 -7.882 0.061 1.00 0.00 C ATOM 186 O ASP A 13 2.085 -6.785 -0.458 1.00 0.00 O ATOM 187 CB ASP A 13 1.287 -8.874 -2.004 1.00 0.00 C ATOM 188 CG ASP A 13 2.143 -9.519 -3.076 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.379 -9.343 -3.034 1.00 0.00 O ATOM 190 OD2 ASP A 13 1.577 -10.199 -3.958 1.00 0.00 O ATOM 0 H ASP A 13 -0.130 -9.277 0.198 1.00 0.00 H new ATOM 0 HA ASP A 13 2.638 -9.865 -0.673 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.263 -9.236 -2.094 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.260 -7.796 -2.164 1.00 0.00 H new ATOM 195 N PRO A 14 2.945 -8.008 1.225 1.00 0.00 N ATOM 196 CA PRO A 14 3.459 -6.860 1.968 1.00 0.00 C ATOM 197 C PRO A 14 4.477 -6.068 1.159 1.00 0.00 C ATOM 198 O PRO A 14 5.665 -6.387 1.145 1.00 0.00 O ATOM 199 CB PRO A 14 4.107 -7.479 3.209 1.00 0.00 C ATOM 200 CG PRO A 14 4.327 -8.912 2.862 1.00 0.00 C ATOM 201 CD PRO A 14 3.229 -9.279 1.906 1.00 0.00 C ATOM 0 HA PRO A 14 2.671 -6.147 2.212 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.047 -6.984 3.451 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.461 -7.380 4.081 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.306 -9.057 2.406 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.294 -9.539 3.753 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.546 -10.051 1.204 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.352 -9.663 2.427 1.00 0.00 H new ATOM 209 N VAL A 15 3.992 -5.037 0.481 1.00 0.00 N ATOM 210 CA VAL A 15 4.828 -4.194 -0.339 1.00 0.00 C ATOM 211 C VAL A 15 5.201 -2.924 0.392 1.00 0.00 C ATOM 212 O VAL A 15 4.350 -2.222 0.937 1.00 0.00 O ATOM 213 CB VAL A 15 4.111 -3.837 -1.651 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.747 -5.098 -2.417 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.874 -3.000 -1.370 1.00 0.00 C ATOM 0 H VAL A 15 3.008 -4.768 0.489 1.00 0.00 H new ATOM 0 HA VAL A 15 5.738 -4.750 -0.565 1.00 0.00 H new ATOM 0 HB VAL A 15 4.789 -3.247 -2.268 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.240 -4.827 -3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.653 -5.657 -2.649 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.086 -5.715 -1.809 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.379 -2.756 -2.310 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.190 -3.563 -0.735 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.165 -2.080 -0.864 1.00 0.00 H new ATOM 225 N CYS A 16 6.486 -2.642 0.387 1.00 0.00 N ATOM 226 CA CYS A 16 7.019 -1.466 1.030 1.00 0.00 C ATOM 227 C CYS A 16 6.794 -0.239 0.167 1.00 0.00 C ATOM 228 O CYS A 16 7.241 -0.179 -0.978 1.00 0.00 O ATOM 229 CB CYS A 16 8.494 -1.677 1.319 1.00 0.00 C ATOM 230 SG CYS A 16 8.938 -1.491 3.078 1.00 0.00 S ATOM 0 H CYS A 16 7.190 -3.225 -0.065 1.00 0.00 H new ATOM 0 HA CYS A 16 6.499 -1.300 1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.780 -2.675 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.074 -0.966 0.731 1.00 0.00 H new ATOM 235 N GLY A 17 6.078 0.734 0.719 1.00 0.00 N ATOM 236 CA GLY A 17 5.787 1.933 -0.021 1.00 0.00 C ATOM 237 C GLY A 17 6.494 3.145 0.522 1.00 0.00 C ATOM 238 O GLY A 17 6.682 3.287 1.748 1.00 0.00 O ATOM 0 H GLY A 17 5.697 0.708 1.665 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.073 1.789 -1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.712 2.110 -0.007 1.00 0.00 H new ATOM 242 N SER A 18 6.883 4.014 -0.410 1.00 0.00 N ATOM 243 CA SER A 18 7.572 5.243 -0.091 1.00 0.00 C ATOM 244 C SER A 18 6.892 5.917 1.075 1.00 0.00 C ATOM 245 O SER A 18 5.876 6.598 0.918 1.00 0.00 O ATOM 246 CB SER A 18 7.613 6.182 -1.300 1.00 0.00 C ATOM 247 OG SER A 18 7.655 7.538 -0.892 1.00 0.00 O ATOM 0 H SER A 18 6.724 3.876 -1.408 1.00 0.00 H new ATOM 0 HA SER A 18 8.600 5.004 0.180 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.487 5.956 -1.911 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.736 6.014 -1.925 1.00 0.00 H new ATOM 0 HG SER A 18 7.682 8.117 -1.682 1.00 0.00 H new ATOM 253 N ASP A 19 7.469 5.682 2.235 1.00 0.00 N ATOM 254 CA ASP A 19 6.977 6.212 3.494 1.00 0.00 C ATOM 255 C ASP A 19 7.643 5.457 4.634 1.00 0.00 C ATOM 256 O ASP A 19 7.763 5.958 5.751 1.00 0.00 O ATOM 257 CB ASP A 19 5.455 6.078 3.582 1.00 0.00 C ATOM 258 CG ASP A 19 4.927 6.376 4.972 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.528 7.222 5.667 1.00 0.00 O ATOM 260 OD2 ASP A 19 3.911 5.766 5.364 1.00 0.00 O ATOM 0 H ASP A 19 8.307 5.108 2.333 1.00 0.00 H new ATOM 0 HA ASP A 19 7.220 7.272 3.561 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.991 6.758 2.867 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.165 5.067 3.295 1.00 0.00 H new ATOM 265 N GLY A 20 8.072 4.233 4.326 1.00 0.00 N ATOM 266 CA GLY A 20 8.723 3.400 5.306 1.00 0.00 C ATOM 267 C GLY A 20 7.778 2.375 5.875 1.00 0.00 C ATOM 268 O GLY A 20 7.940 1.943 7.016 1.00 0.00 O ATOM 0 H GLY A 20 7.975 3.807 3.404 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.575 2.897 4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.115 4.022 6.111 1.00 0.00 H new ATOM 272 N ILE A 21 6.771 1.987 5.091 1.00 0.00 N ATOM 273 CA ILE A 21 5.799 1.011 5.577 1.00 0.00 C ATOM 274 C ILE A 21 5.605 -0.149 4.602 1.00 0.00 C ATOM 275 O ILE A 21 5.619 0.031 3.384 1.00 0.00 O ATOM 276 CB ILE A 21 4.436 1.687 5.887 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.406 2.169 7.340 1.00 0.00 C ATOM 278 CG2 ILE A 21 3.264 0.743 5.630 1.00 0.00 C ATOM 279 CD1 ILE A 21 5.557 3.080 7.706 1.00 0.00 C ATOM 0 H ILE A 21 6.610 2.324 4.142 1.00 0.00 H new ATOM 0 HA ILE A 21 6.205 0.599 6.501 1.00 0.00 H new ATOM 0 HB ILE A 21 4.331 2.540 5.216 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.468 2.695 7.519 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.417 1.302 8.001 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.329 1.254 5.859 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.265 0.439 4.583 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.361 -0.138 6.264 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.466 3.379 8.750 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.499 2.552 7.560 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.536 3.966 7.071 1.00 0.00 H new ATOM 291 N THR A 22 5.399 -1.338 5.165 1.00 0.00 N ATOM 292 CA THR A 22 5.170 -2.539 4.374 1.00 0.00 C ATOM 293 C THR A 22 3.681 -2.862 4.354 1.00 0.00 C ATOM 294 O THR A 22 3.141 -3.422 5.307 1.00 0.00 O ATOM 295 CB THR A 22 5.958 -3.721 4.941 1.00 0.00 C ATOM 296 OG1 THR A 22 7.302 -3.355 5.197 1.00 0.00 O ATOM 297 CG2 THR A 22 5.975 -4.919 4.018 1.00 0.00 C ATOM 0 H THR A 22 5.387 -1.493 6.173 1.00 0.00 H new ATOM 0 HA THR A 22 5.514 -2.358 3.356 1.00 0.00 H new ATOM 0 HB THR A 22 5.445 -3.996 5.863 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.636 -2.800 4.462 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.550 -5.724 4.477 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.954 -5.257 3.842 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.434 -4.641 3.069 1.00 0.00 H new ATOM 305 N TYR A 23 3.024 -2.472 3.273 1.00 0.00 N ATOM 306 CA TYR A 23 1.589 -2.678 3.121 1.00 0.00 C ATOM 307 C TYR A 23 1.253 -4.095 2.688 1.00 0.00 C ATOM 308 O TYR A 23 1.716 -4.564 1.654 1.00 0.00 O ATOM 309 CB TYR A 23 1.068 -1.663 2.122 1.00 0.00 C ATOM 310 CG TYR A 23 1.514 -0.266 2.476 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.877 0.458 3.478 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.596 0.316 1.830 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.305 1.729 3.815 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.032 1.581 2.165 1.00 0.00 C ATOM 315 CZ TYR A 23 2.382 2.285 3.156 1.00 0.00 C ATOM 316 OH TYR A 23 2.815 3.548 3.492 1.00 0.00 O ATOM 0 H TYR A 23 3.465 -2.007 2.480 1.00 0.00 H new ATOM 0 HA TYR A 23 1.106 -2.537 4.088 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.422 -1.918 1.123 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.021 -1.703 2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.038 0.022 3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.106 -0.232 1.051 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.798 2.284 4.591 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.878 2.017 1.654 1.00 0.00 H new ATOM 0 HH TYR A 23 2.627 3.717 4.439 1.00 0.00 H new ATOM 326 N GLY A 24 0.422 -4.760 3.486 1.00 0.00 N ATOM 327 CA GLY A 24 0.017 -6.120 3.191 1.00 0.00 C ATOM 328 C GLY A 24 -0.181 -6.348 1.718 1.00 0.00 C ATOM 329 O GLY A 24 0.014 -7.452 1.221 1.00 0.00 O ATOM 0 H GLY A 24 0.019 -4.374 4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.772 -6.811 3.565 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.910 -6.344 3.719 1.00 0.00 H new ATOM 333 N ASN A 25 -0.562 -5.293 1.021 1.00 0.00 N ATOM 334 CA ASN A 25 -0.786 -5.370 -0.420 1.00 0.00 C ATOM 335 C ASN A 25 -0.857 -3.975 -1.041 1.00 0.00 C ATOM 336 O ASN A 25 -1.316 -3.026 -0.407 1.00 0.00 O ATOM 337 CB ASN A 25 -2.075 -6.147 -0.729 1.00 0.00 C ATOM 338 CG ASN A 25 -1.972 -7.619 -0.387 1.00 0.00 C ATOM 339 OD1 ASN A 25 -0.982 -8.277 -0.707 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.007 -8.145 0.255 1.00 0.00 N ATOM 0 H ASN A 25 -0.724 -4.371 1.425 1.00 0.00 H new ATOM 0 HA ASN A 25 0.059 -5.901 -0.858 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.901 -5.706 -0.171 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.312 -6.041 -1.788 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.004 -9.134 0.504 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.806 -7.560 0.500 1.00 0.00 H new ATOM 347 N ALA A 26 -0.407 -3.858 -2.290 1.00 0.00 N ATOM 348 CA ALA A 26 -0.433 -2.581 -2.997 1.00 0.00 C ATOM 349 C ALA A 26 -1.809 -1.940 -2.872 1.00 0.00 C ATOM 350 O ALA A 26 -1.953 -0.719 -2.926 1.00 0.00 O ATOM 351 CB ALA A 26 -0.066 -2.776 -4.460 1.00 0.00 C ATOM 0 H ALA A 26 -0.021 -4.632 -2.831 1.00 0.00 H new ATOM 0 HA ALA A 26 0.303 -1.916 -2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.090 -1.814 -4.972 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.936 -3.200 -4.530 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.780 -3.454 -4.927 1.00 0.00 H new ATOM 357 N CYS A 27 -2.811 -2.787 -2.670 1.00 0.00 N ATOM 358 CA CYS A 27 -4.184 -2.338 -2.495 1.00 0.00 C ATOM 359 C CYS A 27 -4.342 -1.841 -1.079 1.00 0.00 C ATOM 360 O CYS A 27 -4.759 -0.708 -0.849 1.00 0.00 O ATOM 361 CB CYS A 27 -5.164 -3.471 -2.783 1.00 0.00 C ATOM 362 SG CYS A 27 -5.970 -3.348 -4.412 1.00 0.00 S ATOM 0 H CYS A 27 -2.694 -3.799 -2.623 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.403 -1.533 -3.197 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.635 -4.422 -2.721 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.931 -3.482 -2.008 1.00 0.00 H new ATOM 367 N MET A 28 -3.934 -2.673 -0.125 1.00 0.00 N ATOM 368 CA MET A 28 -3.959 -2.274 1.268 1.00 0.00 C ATOM 369 C MET A 28 -3.386 -0.876 1.317 1.00 0.00 C ATOM 370 O MET A 28 -3.881 0.011 2.011 1.00 0.00 O ATOM 371 CB MET A 28 -3.109 -3.227 2.093 1.00 0.00 C ATOM 372 CG MET A 28 -3.667 -4.637 2.152 1.00 0.00 C ATOM 373 SD MET A 28 -3.933 -5.209 3.842 1.00 0.00 S ATOM 374 CE MET A 28 -3.537 -6.947 3.678 1.00 0.00 C ATOM 0 H MET A 28 -3.586 -3.617 -0.294 1.00 0.00 H new ATOM 0 HA MET A 28 -4.969 -2.298 1.676 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.103 -3.260 1.674 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.020 -2.837 3.107 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.611 -4.673 1.608 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.981 -5.317 1.646 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.055 -7.298 4.591 1.00 0.00 H new ATOM 0 HE2 MET A 28 -4.452 -7.514 3.509 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.862 -7.088 2.834 1.00 0.00 H new ATOM 384 N LEU A 29 -2.363 -0.700 0.490 1.00 0.00 N ATOM 385 CA LEU A 29 -1.710 0.575 0.311 1.00 0.00 C ATOM 386 C LEU A 29 -2.726 1.620 -0.050 1.00 0.00 C ATOM 387 O LEU A 29 -2.867 2.636 0.618 1.00 0.00 O ATOM 388 CB LEU A 29 -0.698 0.471 -0.816 1.00 0.00 C ATOM 389 CG LEU A 29 0.715 0.872 -0.438 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.483 1.311 -1.668 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.677 2.001 0.576 1.00 0.00 C ATOM 0 H LEU A 29 -1.966 -1.449 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.210 0.851 1.239 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.684 -0.556 -1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.030 1.098 -1.643 1.00 0.00 H new ATOM 0 HG LEU A 29 1.218 0.011 0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.496 1.596 -1.382 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.525 0.489 -2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.981 2.164 -2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.695 2.284 0.843 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.163 2.860 0.145 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.146 1.671 1.469 1.00 0.00 H new ATOM 403 N LEU A 30 -3.442 1.347 -1.121 1.00 0.00 N ATOM 404 CA LEU A 30 -4.470 2.250 -1.571 1.00 0.00 C ATOM 405 C LEU A 30 -5.315 2.648 -0.370 1.00 0.00 C ATOM 406 O LEU A 30 -5.769 3.789 -0.256 1.00 0.00 O ATOM 407 CB LEU A 30 -5.315 1.575 -2.652 1.00 0.00 C ATOM 408 CG LEU A 30 -4.759 1.697 -4.071 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.148 0.483 -4.900 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.253 2.976 -4.732 1.00 0.00 C ATOM 0 H LEU A 30 -3.329 0.509 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.032 3.146 -2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.416 0.518 -2.406 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.317 2.005 -2.631 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.671 1.741 -4.012 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.744 0.586 -5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.745 -0.418 -4.438 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.234 0.410 -4.950 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.846 3.045 -5.741 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.342 2.964 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.925 3.837 -4.149 1.00 0.00 H new ATOM 422 N CYS A 31 -5.478 1.703 0.558 1.00 0.00 N ATOM 423 CA CYS A 31 -6.226 1.970 1.778 1.00 0.00 C ATOM 424 C CYS A 31 -5.371 2.820 2.713 1.00 0.00 C ATOM 425 O CYS A 31 -5.876 3.677 3.439 1.00 0.00 O ATOM 426 CB CYS A 31 -6.623 0.660 2.462 1.00 0.00 C ATOM 427 SG CYS A 31 -8.328 0.123 2.119 1.00 0.00 S ATOM 0 H CYS A 31 -5.105 0.757 0.486 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.139 2.511 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.936 -0.125 2.144 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.500 0.774 3.539 1.00 0.00 H new ATOM 432 N ALA A 32 -4.064 2.582 2.658 1.00 0.00 N ATOM 433 CA ALA A 32 -3.105 3.322 3.461 1.00 0.00 C ATOM 434 C ALA A 32 -3.094 4.785 3.052 1.00 0.00 C ATOM 435 O ALA A 32 -3.303 5.671 3.875 1.00 0.00 O ATOM 436 CB ALA A 32 -1.716 2.718 3.314 1.00 0.00 C ATOM 0 H ALA A 32 -3.644 1.873 2.057 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.402 3.257 4.508 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -1.008 3.282 3.921 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.733 1.680 3.647 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.411 2.758 2.268 1.00 0.00 H new ATOM 442 N SER A 33 -2.863 5.029 1.768 1.00 0.00 N ATOM 443 CA SER A 33 -2.839 6.387 1.244 1.00 0.00 C ATOM 444 C SER A 33 -4.106 7.134 1.640 1.00 0.00 C ATOM 445 O SER A 33 -4.087 8.350 1.837 1.00 0.00 O ATOM 446 CB SER A 33 -2.710 6.365 -0.279 1.00 0.00 C ATOM 447 OG SER A 33 -2.000 7.499 -0.747 1.00 0.00 O ATOM 0 H SER A 33 -2.690 4.304 1.072 1.00 0.00 H new ATOM 0 HA SER A 33 -1.977 6.902 1.669 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.196 5.456 -0.590 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.702 6.341 -0.731 1.00 0.00 H new ATOM 0 HG SER A 33 -1.707 7.344 -1.669 1.00 0.00 H new ATOM 453 N ALA A 34 -5.209 6.401 1.738 1.00 0.00 N ATOM 454 CA ALA A 34 -6.491 6.997 2.095 1.00 0.00 C ATOM 455 C ALA A 34 -6.651 7.166 3.605 1.00 0.00 C ATOM 456 O ALA A 34 -7.541 7.884 4.061 1.00 0.00 O ATOM 457 CB ALA A 34 -7.630 6.155 1.545 1.00 0.00 C ATOM 0 H ALA A 34 -5.242 5.395 1.576 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.520 7.992 1.650 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.583 6.609 1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.551 6.101 0.459 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.574 5.150 1.963 1.00 0.00 H new ATOM 463 N ARG A 35 -5.808 6.492 4.383 1.00 0.00 N ATOM 464 CA ARG A 35 -5.900 6.571 5.839 1.00 0.00 C ATOM 465 C ARG A 35 -4.733 7.342 6.459 1.00 0.00 C ATOM 466 O ARG A 35 -4.815 7.776 7.608 1.00 0.00 O ATOM 467 CB ARG A 35 -5.960 5.165 6.434 1.00 0.00 C ATOM 468 CG ARG A 35 -4.593 4.531 6.633 1.00 0.00 C ATOM 469 CD ARG A 35 -4.709 3.097 7.122 1.00 0.00 C ATOM 470 NE ARG A 35 -5.451 3.006 8.377 1.00 0.00 N ATOM 471 CZ ARG A 35 -6.086 1.908 8.778 1.00 0.00 C ATOM 472 NH1 ARG A 35 -6.059 0.815 8.031 1.00 0.00 N ATOM 473 NH2 ARG A 35 -6.747 1.903 9.929 1.00 0.00 N ATOM 0 H ARG A 35 -5.061 5.891 4.035 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.814 7.117 6.074 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.475 5.207 7.394 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.555 4.528 5.780 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.041 4.552 5.693 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.021 5.117 7.353 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.206 2.494 6.362 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.712 2.679 7.259 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.484 3.829 8.979 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.551 0.814 7.147 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.546 -0.026 8.340 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.769 2.742 10.508 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.233 1.060 10.234 1.00 0.00 H new ATOM 487 N SER A 36 -3.647 7.500 5.710 1.00 0.00 N ATOM 488 CA SER A 36 -2.477 8.205 6.212 1.00 0.00 C ATOM 489 C SER A 36 -2.618 9.717 6.038 1.00 0.00 C ATOM 490 O SER A 36 -3.253 10.385 6.855 1.00 0.00 O ATOM 491 CB SER A 36 -1.220 7.700 5.503 1.00 0.00 C ATOM 492 OG SER A 36 -0.070 8.410 5.932 1.00 0.00 O ATOM 0 H SER A 36 -3.554 7.150 4.756 1.00 0.00 H new ATOM 0 HA SER A 36 -2.391 8.003 7.280 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.089 6.636 5.702 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.338 7.810 4.425 1.00 0.00 H new ATOM 0 HG SER A 36 0.720 8.066 5.465 1.00 0.00 H new ATOM 498 N ASP A 37 -2.021 10.252 4.978 1.00 0.00 N ATOM 499 CA ASP A 37 -2.081 11.683 4.708 1.00 0.00 C ATOM 500 C ASP A 37 -1.300 12.030 3.445 1.00 0.00 C ATOM 501 O ASP A 37 -1.644 12.969 2.727 1.00 0.00 O ATOM 502 CB ASP A 37 -1.527 12.470 5.896 1.00 0.00 C ATOM 503 CG ASP A 37 -1.407 13.954 5.606 1.00 0.00 C ATOM 504 OD1 ASP A 37 -2.446 14.646 5.603 1.00 0.00 O ATOM 505 OD2 ASP A 37 -0.271 14.424 5.384 1.00 0.00 O ATOM 0 H ASP A 37 -1.490 9.715 4.292 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.125 11.956 4.555 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -2.176 12.323 6.759 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.547 12.075 6.164 1.00 0.00 H new ATOM 510 N THR A 38 -0.246 11.264 3.178 1.00 0.00 N ATOM 511 CA THR A 38 0.582 11.490 1.999 1.00 0.00 C ATOM 512 C THR A 38 0.466 10.321 1.028 1.00 0.00 C ATOM 513 O THR A 38 0.327 9.169 1.437 1.00 0.00 O ATOM 514 CB THR A 38 2.044 11.696 2.402 1.00 0.00 C ATOM 515 OG1 THR A 38 2.825 12.067 1.279 1.00 0.00 O ATOM 516 CG2 THR A 38 2.676 10.466 3.013 1.00 0.00 C ATOM 0 H THR A 38 0.054 10.483 3.761 1.00 0.00 H new ATOM 0 HA THR A 38 0.225 12.392 1.501 1.00 0.00 H new ATOM 0 HB THR A 38 2.028 12.486 3.152 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.756 12.196 1.556 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.712 10.681 3.275 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.126 10.182 3.910 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.647 9.647 2.295 1.00 0.00 H new ATOM 524 N PRO A 39 0.518 10.611 -0.279 1.00 0.00 N ATOM 525 CA PRO A 39 0.412 9.588 -1.323 1.00 0.00 C ATOM 526 C PRO A 39 1.635 8.679 -1.385 1.00 0.00 C ATOM 527 O PRO A 39 2.513 8.861 -2.229 1.00 0.00 O ATOM 528 CB PRO A 39 0.291 10.406 -2.611 1.00 0.00 C ATOM 529 CG PRO A 39 0.942 11.709 -2.297 1.00 0.00 C ATOM 530 CD PRO A 39 0.677 11.964 -0.840 1.00 0.00 C ATOM 0 HA PRO A 39 -0.427 8.916 -1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.786 9.907 -3.444 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.752 10.543 -2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 39 2.013 11.669 -2.498 1.00 0.00 H new ATOM 0 HG3 PRO A 39 0.532 12.509 -2.914 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.502 12.500 -0.370 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.219 12.567 -0.694 1.00 0.00 H new ATOM 538 N ILE A 40 1.682 7.689 -0.498 1.00 0.00 N ATOM 539 CA ILE A 40 2.788 6.747 -0.470 1.00 0.00 C ATOM 540 C ILE A 40 3.135 6.299 -1.885 1.00 0.00 C ATOM 541 O ILE A 40 2.304 6.392 -2.789 1.00 0.00 O ATOM 542 CB ILE A 40 2.431 5.519 0.381 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.062 4.976 -0.054 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.449 5.881 1.861 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.052 4.843 1.068 1.00 0.00 C ATOM 0 H ILE A 40 0.966 7.521 0.209 1.00 0.00 H new ATOM 0 HA ILE A 40 3.649 7.247 -0.027 1.00 0.00 H new ATOM 0 HB ILE A 40 3.173 4.736 0.227 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.651 5.634 -0.819 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.203 3.999 -0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.194 5.002 2.454 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.444 6.230 2.138 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.722 6.670 2.051 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.885 4.453 0.670 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.437 4.160 1.825 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.124 5.821 1.517 1.00 0.00 H new ATOM 557 N GLU A 41 4.359 5.823 -2.086 1.00 0.00 N ATOM 558 CA GLU A 41 4.776 5.378 -3.419 1.00 0.00 C ATOM 559 C GLU A 41 5.632 4.118 -3.354 1.00 0.00 C ATOM 560 O GLU A 41 6.813 4.183 -3.017 1.00 0.00 O ATOM 561 CB GLU A 41 5.544 6.492 -4.130 1.00 0.00 C ATOM 562 CG GLU A 41 4.644 7.501 -4.824 1.00 0.00 C ATOM 563 CD GLU A 41 5.341 8.822 -5.082 1.00 0.00 C ATOM 564 OE1 GLU A 41 6.190 9.216 -4.256 1.00 0.00 O ATOM 565 OE2 GLU A 41 5.037 9.462 -6.111 1.00 0.00 O ATOM 0 H GLU A 41 5.071 5.734 -1.361 1.00 0.00 H new ATOM 0 HA GLU A 41 3.874 5.140 -3.982 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.168 7.013 -3.404 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.214 6.048 -4.866 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.300 7.085 -5.771 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.759 7.675 -4.212 1.00 0.00 H new ATOM 572 N LEU A 42 5.024 2.974 -3.677 1.00 0.00 N ATOM 573 CA LEU A 42 5.724 1.688 -3.651 1.00 0.00 C ATOM 574 C LEU A 42 7.210 1.847 -3.927 1.00 0.00 C ATOM 575 O LEU A 42 7.630 2.744 -4.656 1.00 0.00 O ATOM 576 CB LEU A 42 5.132 0.720 -4.670 1.00 0.00 C ATOM 577 CG LEU A 42 4.467 -0.524 -4.079 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.514 -1.523 -3.616 1.00 0.00 C ATOM 579 CD2 LEU A 42 3.555 -0.135 -2.932 1.00 0.00 C ATOM 0 H LEU A 42 4.046 2.912 -3.960 1.00 0.00 H new ATOM 0 HA LEU A 42 5.595 1.285 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.396 1.255 -5.270 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.924 0.401 -5.347 1.00 0.00 H new ATOM 0 HG LEU A 42 3.866 -0.998 -4.855 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.020 -2.401 -3.199 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.131 -1.822 -4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.143 -1.064 -2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.087 -1.029 -2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.138 0.361 -2.156 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.783 0.544 -3.295 1.00 0.00 H new ATOM 591 N VAL A 43 7.996 0.955 -3.344 1.00 0.00 N ATOM 592 CA VAL A 43 9.445 0.974 -3.529 1.00 0.00 C ATOM 593 C VAL A 43 10.001 -0.440 -3.651 1.00 0.00 C ATOM 594 O VAL A 43 10.906 -0.697 -4.445 1.00 0.00 O ATOM 595 CB VAL A 43 10.164 1.697 -2.375 1.00 0.00 C ATOM 596 CG1 VAL A 43 11.564 2.114 -2.798 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.365 2.904 -1.912 1.00 0.00 C ATOM 0 H VAL A 43 7.658 0.207 -2.738 1.00 0.00 H new ATOM 0 HA VAL A 43 9.631 1.521 -4.453 1.00 0.00 H new ATOM 0 HB VAL A 43 10.247 1.004 -1.538 1.00 0.00 H new ATOM 0 HG11 VAL A 43 12.058 2.623 -1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.139 1.230 -3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.500 2.788 -3.653 1.00 0.00 H new ATOM 0 HG21 VAL A 43 9.893 3.399 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.245 3.601 -2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.384 2.580 -1.565 1.00 0.00 H new ATOM 607 N HIS A 44 9.448 -1.356 -2.863 1.00 0.00 N ATOM 608 CA HIS A 44 9.882 -2.745 -2.883 1.00 0.00 C ATOM 609 C HIS A 44 8.737 -3.666 -2.488 1.00 0.00 C ATOM 610 O HIS A 44 8.165 -3.525 -1.412 1.00 0.00 O ATOM 611 CB HIS A 44 11.077 -2.955 -1.950 1.00 0.00 C ATOM 612 CG HIS A 44 11.469 -1.726 -1.197 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.167 -0.681 -1.766 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.247 -1.373 0.087 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.357 0.262 -0.862 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.809 -0.133 0.271 1.00 0.00 N ATOM 0 H HIS A 44 8.697 -1.159 -2.202 1.00 0.00 H new ATOM 0 HA HIS A 44 10.193 -2.989 -3.899 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.838 -3.746 -1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.929 -3.300 -2.536 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.725 -1.957 0.831 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.873 1.197 -1.023 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.803 0.397 1.143 1.00 0.00 H new ATOM 625 N LYS A 45 8.402 -4.599 -3.372 1.00 0.00 N ATOM 626 CA LYS A 45 7.315 -5.542 -3.123 1.00 0.00 C ATOM 627 C LYS A 45 7.702 -6.562 -2.055 1.00 0.00 C ATOM 628 O LYS A 45 7.751 -7.764 -2.317 1.00 0.00 O ATOM 629 CB LYS A 45 6.929 -6.260 -4.419 1.00 0.00 C ATOM 630 CG LYS A 45 7.920 -7.332 -4.842 1.00 0.00 C ATOM 631 CD LYS A 45 7.277 -8.710 -4.859 1.00 0.00 C ATOM 632 CE LYS A 45 6.668 -9.025 -6.216 1.00 0.00 C ATOM 633 NZ LYS A 45 5.318 -9.640 -6.092 1.00 0.00 N ATOM 0 H LYS A 45 8.868 -4.724 -4.270 1.00 0.00 H new ATOM 0 HA LYS A 45 6.457 -4.977 -2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 45 5.947 -6.715 -4.293 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.839 -5.525 -5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.309 -7.099 -5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.769 -7.334 -4.159 1.00 0.00 H new ATOM 0 HD2 LYS A 45 8.024 -9.464 -4.611 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.505 -8.762 -4.092 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.597 -8.109 -6.803 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.326 -9.702 -6.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.939 -9.839 -7.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.389 -10.527 -5.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.682 -8.984 -5.595 1.00 0.00 H new ATOM 647 N GLY A 46 7.972 -6.074 -0.849 1.00 0.00 N ATOM 648 CA GLY A 46 8.346 -6.945 0.242 1.00 0.00 C ATOM 649 C GLY A 46 8.509 -6.173 1.531 1.00 0.00 C ATOM 650 O GLY A 46 8.000 -5.060 1.659 1.00 0.00 O ATOM 0 H GLY A 46 7.937 -5.083 -0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.586 -7.716 0.371 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.279 -7.454 0.000 1.00 0.00 H new ATOM 654 N ARG A 47 9.223 -6.749 2.486 1.00 0.00 N ATOM 655 CA ARG A 47 9.443 -6.084 3.760 1.00 0.00 C ATOM 656 C ARG A 47 10.707 -5.241 3.714 1.00 0.00 C ATOM 657 O ARG A 47 11.614 -5.415 4.529 1.00 0.00 O ATOM 658 CB ARG A 47 9.526 -7.107 4.894 1.00 0.00 C ATOM 659 CG ARG A 47 8.630 -8.317 4.690 1.00 0.00 C ATOM 660 CD ARG A 47 9.035 -9.469 5.594 1.00 0.00 C ATOM 661 NE ARG A 47 8.490 -9.326 6.940 1.00 0.00 N ATOM 662 CZ ARG A 47 7.225 -9.585 7.252 1.00 0.00 C ATOM 663 NH1 ARG A 47 6.380 -9.995 6.316 1.00 0.00 N ATOM 664 NH2 ARG A 47 6.803 -9.432 8.500 1.00 0.00 N ATOM 0 H ARG A 47 9.657 -7.668 2.404 1.00 0.00 H new ATOM 0 HA ARG A 47 8.596 -5.425 3.950 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.558 -7.443 4.994 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.257 -6.620 5.831 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.595 -8.042 4.891 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.679 -8.636 3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.690 -10.408 5.161 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.122 -9.523 5.647 1.00 0.00 H new ATOM 0 HE ARG A 47 9.115 -9.010 7.682 1.00 0.00 H new ATOM 0 HH11 ARG A 47 6.701 -10.112 5.355 1.00 0.00 H new ATOM 0 HH12 ARG A 47 5.409 -10.194 6.557 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.450 -9.115 9.222 1.00 0.00 H new ATOM 0 HH22 ARG A 47 5.831 -9.631 8.738 1.00 0.00 H new ATOM 678 N CYS A 48 10.755 -4.317 2.762 1.00 0.00 N ATOM 679 CA CYS A 48 11.904 -3.436 2.618 1.00 0.00 C ATOM 680 C CYS A 48 13.210 -4.200 2.808 1.00 0.00 C ATOM 681 O CYS A 48 13.374 -5.259 2.166 1.00 0.00 O ATOM 682 CB CYS A 48 11.804 -2.303 3.635 1.00 0.00 C ATOM 683 SG CYS A 48 10.866 -0.856 3.050 1.00 0.00 S ATOM 684 OXT CYS A 48 14.059 -3.732 3.596 1.00 0.00 O ATOM 0 H CYS A 48 10.013 -4.160 2.080 1.00 0.00 H new ATOM 0 HA CYS A 48 11.903 -3.024 1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.334 -2.684 4.542 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.810 -1.984 3.907 1.00 0.00 H new