USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 289 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 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0.0551 USER MOD Single : A 1 ALA N :NH3+ 131:sc= 0.0711 (180deg=0) USER MOD Single : A 4 SER OG : rot -140:sc= -1.6 USER MOD Single : A 8 ASN : amide:sc= 0.135 K(o=0.13,f=-2.5!) USER MOD Single : A 23 GLN : amide:sc= 0.284 K(o=0.28,f=-1.7!) USER MOD Single : A 26 THR OG1 : rot -110:sc= -0.164 USER MOD Single : A 33 LYS NZ :NH3+ -156:sc= 2.29 (180deg=1.42) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.297 10.933 8.082 1.00 3.29 N ATOM 2 CA ALA A 1 1.312 11.213 6.619 1.00 2.57 C ATOM 3 C ALA A 1 -0.126 11.365 6.128 1.00 2.33 C ATOM 4 O ALA A 1 -1.029 10.788 6.694 1.00 2.40 O ATOM 5 CB ALA A 1 1.971 10.045 5.884 1.00 1.93 C ATOM 0 H1 ALA A 1 1.907 10.116 8.285 1.00 3.29 H new ATOM 0 H2 ALA A 1 1.649 11.764 8.598 1.00 3.29 H new ATOM 0 H3 ALA A 1 0.325 10.723 8.385 1.00 3.29 H new ATOM 0 HA ALA A 1 1.871 12.128 6.426 1.00 2.57 H new ATOM 0 HB1 ALA A 1 1.982 10.249 4.813 1.00 1.93 H new ATOM 0 HB2 ALA A 1 2.993 9.921 6.241 1.00 1.93 H new ATOM 0 HB3 ALA A 1 1.407 9.131 6.073 1.00 1.93 H new ATOM 13 N PRO A 2 -0.292 12.128 5.081 1.00 2.23 N ATOM 14 CA PRO A 2 -1.614 12.368 4.479 1.00 2.12 C ATOM 15 C PRO A 2 -2.037 11.151 3.656 1.00 1.48 C ATOM 16 O PRO A 2 -1.852 11.105 2.455 1.00 1.35 O ATOM 17 CB PRO A 2 -1.390 13.594 3.589 1.00 2.51 C ATOM 18 CG PRO A 2 0.128 13.647 3.293 1.00 2.63 C ATOM 19 CD PRO A 2 0.819 12.819 4.394 1.00 2.46 C ATOM 0 HA PRO A 2 -2.405 12.531 5.211 1.00 2.12 H new ATOM 0 HB2 PRO A 2 -1.963 13.513 2.665 1.00 2.51 H new ATOM 0 HB3 PRO A 2 -1.720 14.504 4.091 1.00 2.51 H new ATOM 0 HG2 PRO A 2 0.345 13.238 2.306 1.00 2.63 H new ATOM 0 HG3 PRO A 2 0.488 14.676 3.298 1.00 2.63 H new ATOM 0 HD2 PRO A 2 1.529 12.108 3.971 1.00 2.46 H new ATOM 0 HD3 PRO A 2 1.377 13.456 5.080 1.00 2.46 H new ATOM 27 N LEU A 3 -2.592 10.161 4.303 1.00 1.32 N ATOM 28 CA LEU A 3 -3.022 8.934 3.580 1.00 0.95 C ATOM 29 C LEU A 3 -1.822 8.342 2.837 1.00 0.65 C ATOM 30 O LEU A 3 -1.933 7.891 1.714 1.00 0.62 O ATOM 31 CB LEU A 3 -4.137 9.278 2.585 1.00 0.95 C ATOM 32 CG LEU A 3 -5.498 9.127 3.266 1.00 1.24 C ATOM 33 CD1 LEU A 3 -5.631 7.708 3.827 1.00 1.47 C ATOM 34 CD2 LEU A 3 -5.614 10.142 4.406 1.00 1.51 C ATOM 0 H LEU A 3 -2.766 10.152 5.308 1.00 1.32 H new ATOM 0 HA LEU A 3 -3.403 8.204 4.294 1.00 0.95 H new ATOM 0 HB2 LEU A 3 -4.012 10.298 2.222 1.00 0.95 H new ATOM 0 HB3 LEU A 3 -4.079 8.621 1.717 1.00 0.95 H new ATOM 0 HG LEU A 3 -6.291 9.307 2.540 1.00 1.24 H new ATOM 0 HD11 LEU A 3 -6.601 7.598 4.313 1.00 1.47 H new ATOM 0 HD12 LEU A 3 -5.549 6.986 3.014 1.00 1.47 H new ATOM 0 HD13 LEU A 3 -4.839 7.528 4.554 1.00 1.47 H new ATOM 0 HD21 LEU A 3 -6.584 10.035 4.892 1.00 1.51 H new ATOM 0 HD22 LEU A 3 -4.822 9.964 5.134 1.00 1.51 H new ATOM 0 HD23 LEU A 3 -5.518 11.151 4.006 1.00 1.51 H new ATOM 46 N SER A 4 -0.673 8.344 3.459 1.00 0.74 N ATOM 47 CA SER A 4 0.538 7.788 2.799 1.00 0.58 C ATOM 48 C SER A 4 1.241 6.837 3.770 1.00 0.47 C ATOM 49 O SER A 4 1.128 6.972 4.972 1.00 0.67 O ATOM 50 CB SER A 4 1.481 8.928 2.424 1.00 0.79 C ATOM 51 OG SER A 4 0.923 10.159 2.865 1.00 1.11 O ATOM 0 H SER A 4 -0.523 8.709 4.400 1.00 0.74 H new ATOM 0 HA SER A 4 0.253 7.247 1.897 1.00 0.58 H new ATOM 0 HB2 SER A 4 2.458 8.773 2.881 1.00 0.79 H new ATOM 0 HB3 SER A 4 1.634 8.950 1.345 1.00 0.79 H new ATOM 0 HG SER A 4 1.076 10.849 2.186 1.00 1.11 H new ATOM 57 N CYS A 5 1.958 5.874 3.261 1.00 0.37 N ATOM 58 CA CYS A 5 2.652 4.909 4.157 1.00 0.38 C ATOM 59 C CYS A 5 4.114 5.314 4.353 1.00 0.50 C ATOM 60 O CYS A 5 4.995 4.479 4.387 1.00 0.49 O ATOM 61 CB CYS A 5 2.593 3.516 3.532 1.00 0.41 C ATOM 62 SG CYS A 5 1.234 2.586 4.278 1.00 0.46 S ATOM 0 H CYS A 5 2.093 5.714 2.263 1.00 0.37 H new ATOM 0 HA CYS A 5 2.156 4.907 5.128 1.00 0.38 H new ATOM 0 HB2 CYS A 5 2.448 3.594 2.455 1.00 0.41 H new ATOM 0 HB3 CYS A 5 3.537 2.993 3.690 1.00 0.41 H new ATOM 67 N GLY A 6 4.388 6.580 4.498 1.00 0.76 N ATOM 68 CA GLY A 6 5.799 7.003 4.706 1.00 0.98 C ATOM 69 C GLY A 6 6.225 6.603 6.117 1.00 1.06 C ATOM 70 O GLY A 6 7.275 6.027 6.324 1.00 1.17 O ATOM 0 H GLY A 6 3.702 7.334 4.482 1.00 0.76 H new ATOM 0 HA2 GLY A 6 6.448 6.532 3.967 1.00 0.98 H new ATOM 0 HA3 GLY A 6 5.894 8.081 4.573 1.00 0.98 H new ATOM 74 N ARG A 7 5.406 6.893 7.089 1.00 1.08 N ATOM 75 CA ARG A 7 5.751 6.520 8.487 1.00 1.22 C ATOM 76 C ARG A 7 5.478 5.031 8.682 1.00 1.09 C ATOM 77 O ARG A 7 6.204 4.343 9.372 1.00 1.12 O ATOM 78 CB ARG A 7 4.891 7.329 9.461 1.00 1.40 C ATOM 79 CG ARG A 7 5.534 7.320 10.851 1.00 1.80 C ATOM 80 CD ARG A 7 6.995 7.765 10.748 1.00 2.03 C ATOM 81 NE ARG A 7 7.884 6.580 10.904 1.00 2.16 N ATOM 82 CZ ARG A 7 8.900 6.411 10.095 1.00 1.99 C ATOM 83 NH1 ARG A 7 9.915 7.240 10.145 1.00 2.39 N ATOM 84 NH2 ARG A 7 8.893 5.419 9.235 1.00 1.80 N ATOM 0 H ARG A 7 4.513 7.372 6.975 1.00 1.08 H new ATOM 0 HA ARG A 7 6.803 6.732 8.677 1.00 1.22 H new ATOM 0 HB2 ARG A 7 4.788 8.354 9.105 1.00 1.40 H new ATOM 0 HB3 ARG A 7 3.887 6.907 9.512 1.00 1.40 H new ATOM 0 HG2 ARG A 7 4.988 7.986 11.519 1.00 1.80 H new ATOM 0 HG3 ARG A 7 5.478 6.320 11.281 1.00 1.80 H new ATOM 0 HD2 ARG A 7 7.174 8.244 9.785 1.00 2.03 H new ATOM 0 HD3 ARG A 7 7.217 8.504 11.518 1.00 2.03 H new ATOM 0 HE ARG A 7 7.701 5.900 11.642 1.00 2.16 H new ATOM 0 HH11 ARG A 7 9.911 8.012 10.812 1.00 2.39 H new ATOM 0 HH12 ARG A 7 10.709 7.113 9.517 1.00 2.39 H new ATOM 0 HH21 ARG A 7 8.097 4.782 9.198 1.00 1.80 H new ATOM 0 HH22 ARG A 7 9.683 5.286 8.604 1.00 1.80 H new ATOM 98 N ASN A 8 4.439 4.527 8.074 1.00 0.99 N ATOM 99 CA ASN A 8 4.119 3.080 8.218 1.00 0.91 C ATOM 100 C ASN A 8 5.235 2.251 7.587 1.00 0.80 C ATOM 101 O ASN A 8 5.456 1.113 7.950 1.00 0.79 O ATOM 102 CB ASN A 8 2.800 2.765 7.507 1.00 0.85 C ATOM 103 CG ASN A 8 1.702 3.699 8.019 1.00 1.02 C ATOM 104 OD1 ASN A 8 1.649 4.853 7.643 1.00 1.02 O ATOM 105 ND2 ASN A 8 0.818 3.246 8.866 1.00 1.30 N ATOM 0 H ASN A 8 3.798 5.056 7.483 1.00 0.99 H new ATOM 0 HA ASN A 8 4.027 2.838 9.277 1.00 0.91 H new ATOM 0 HB2 ASN A 8 2.919 2.884 6.430 1.00 0.85 H new ATOM 0 HB3 ASN A 8 2.519 1.727 7.684 1.00 0.85 H new ATOM 0 HD21 ASN A 8 0.082 3.861 9.213 1.00 1.30 H new ATOM 0 HD22 ASN A 8 0.863 2.277 9.181 1.00 1.30 H new ATOM 112 N GLY A 9 5.937 2.803 6.636 1.00 0.78 N ATOM 113 CA GLY A 9 7.029 2.035 5.984 1.00 0.73 C ATOM 114 C GLY A 9 6.421 1.118 4.930 1.00 0.65 C ATOM 115 O GLY A 9 6.608 -0.080 4.952 1.00 0.96 O ATOM 0 H GLY A 9 5.800 3.751 6.284 1.00 0.78 H new ATOM 0 HA2 GLY A 9 7.747 2.715 5.525 1.00 0.73 H new ATOM 0 HA3 GLY A 9 7.574 1.450 6.725 1.00 0.73 H new ATOM 119 N GLY A 10 5.688 1.671 4.008 1.00 0.39 N ATOM 120 CA GLY A 10 5.064 0.832 2.951 1.00 0.37 C ATOM 121 C GLY A 10 4.999 1.635 1.654 1.00 0.34 C ATOM 122 O GLY A 10 4.961 2.850 1.669 1.00 0.39 O ATOM 0 H GLY A 10 5.494 2.670 3.940 1.00 0.39 H new ATOM 0 HA2 GLY A 10 5.644 -0.079 2.802 1.00 0.37 H new ATOM 0 HA3 GLY A 10 4.063 0.526 3.255 1.00 0.37 H new ATOM 126 N VAL A 11 4.989 0.973 0.533 1.00 0.35 N ATOM 127 CA VAL A 11 4.932 1.711 -0.757 1.00 0.36 C ATOM 128 C VAL A 11 3.474 1.900 -1.173 1.00 0.32 C ATOM 129 O VAL A 11 2.650 1.027 -0.993 1.00 0.38 O ATOM 130 CB VAL A 11 5.674 0.914 -1.832 1.00 0.46 C ATOM 131 CG1 VAL A 11 6.103 1.850 -2.963 1.00 0.60 C ATOM 132 CG2 VAL A 11 6.912 0.258 -1.216 1.00 0.53 C ATOM 0 H VAL A 11 5.018 -0.044 0.454 1.00 0.35 H new ATOM 0 HA VAL A 11 5.403 2.687 -0.640 1.00 0.36 H new ATOM 0 HB VAL A 11 5.013 0.144 -2.231 1.00 0.46 H new ATOM 0 HG11 VAL A 11 6.631 1.279 -3.727 1.00 0.60 H new ATOM 0 HG12 VAL A 11 5.222 2.317 -3.403 1.00 0.60 H new ATOM 0 HG13 VAL A 11 6.762 2.622 -2.566 1.00 0.60 H new ATOM 0 HG21 VAL A 11 7.441 -0.310 -1.981 1.00 0.53 H new ATOM 0 HG22 VAL A 11 7.571 1.028 -0.815 1.00 0.53 H new ATOM 0 HG23 VAL A 11 6.607 -0.412 -0.412 1.00 0.53 H new ATOM 142 N CYS A 12 3.151 3.034 -1.728 1.00 0.32 N ATOM 143 CA CYS A 12 1.748 3.280 -2.157 1.00 0.31 C ATOM 144 C CYS A 12 1.561 2.775 -3.587 1.00 0.31 C ATOM 145 O CYS A 12 1.650 3.529 -4.536 1.00 0.37 O ATOM 146 CB CYS A 12 1.454 4.780 -2.110 1.00 0.35 C ATOM 147 SG CYS A 12 1.379 5.329 -0.386 1.00 0.36 S ATOM 0 H CYS A 12 3.799 3.802 -1.903 1.00 0.32 H new ATOM 0 HA CYS A 12 1.067 2.754 -1.488 1.00 0.31 H new ATOM 0 HB2 CYS A 12 2.229 5.330 -2.644 1.00 0.35 H new ATOM 0 HB3 CYS A 12 0.510 4.992 -2.611 1.00 0.35 H new ATOM 152 N ILE A 13 1.298 1.510 -3.753 1.00 0.29 N ATOM 153 CA ILE A 13 1.100 0.967 -5.122 1.00 0.29 C ATOM 154 C ILE A 13 -0.399 0.927 -5.427 1.00 0.27 C ATOM 155 O ILE A 13 -1.188 0.529 -4.592 1.00 0.30 O ATOM 156 CB ILE A 13 1.682 -0.446 -5.197 1.00 0.32 C ATOM 157 CG1 ILE A 13 3.106 -0.436 -4.635 1.00 0.46 C ATOM 158 CG2 ILE A 13 1.712 -0.918 -6.653 1.00 0.39 C ATOM 159 CD1 ILE A 13 3.745 -1.813 -4.831 1.00 0.48 C ATOM 0 H ILE A 13 1.212 0.829 -2.999 1.00 0.29 H new ATOM 0 HA ILE A 13 1.605 1.600 -5.851 1.00 0.29 H new ATOM 0 HB ILE A 13 1.060 -1.125 -4.613 1.00 0.32 H new ATOM 0 HG12 ILE A 13 3.701 0.327 -5.137 1.00 0.46 H new ATOM 0 HG13 ILE A 13 3.088 -0.180 -3.576 1.00 0.46 H new ATOM 0 HG21 ILE A 13 2.127 -1.925 -6.701 1.00 0.39 H new ATOM 0 HG22 ILE A 13 0.699 -0.924 -7.054 1.00 0.39 H new ATOM 0 HG23 ILE A 13 2.331 -0.242 -7.242 1.00 0.39 H new ATOM 0 HD11 ILE A 13 4.759 -1.804 -4.430 1.00 0.48 H new ATOM 0 HD12 ILE A 13 3.155 -2.566 -4.308 1.00 0.48 H new ATOM 0 HD13 ILE A 13 3.777 -2.051 -5.894 1.00 0.48 H new ATOM 171 N PRO A 14 -0.747 1.345 -6.613 1.00 0.32 N ATOM 172 CA PRO A 14 -2.149 1.373 -7.060 1.00 0.36 C ATOM 173 C PRO A 14 -2.614 -0.038 -7.423 1.00 0.33 C ATOM 174 O PRO A 14 -1.831 -0.965 -7.458 1.00 0.33 O ATOM 175 CB PRO A 14 -2.116 2.280 -8.294 1.00 0.48 C ATOM 176 CG PRO A 14 -0.658 2.265 -8.808 1.00 0.51 C ATOM 177 CD PRO A 14 0.220 1.826 -7.620 1.00 0.42 C ATOM 0 HA PRO A 14 -2.840 1.733 -6.298 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -2.802 1.918 -9.060 1.00 0.48 H new ATOM 0 HB3 PRO A 14 -2.428 3.293 -8.040 1.00 0.48 H new ATOM 0 HG2 PRO A 14 -0.549 1.577 -9.646 1.00 0.51 H new ATOM 0 HG3 PRO A 14 -0.362 3.251 -9.165 1.00 0.51 H new ATOM 0 HD2 PRO A 14 0.918 1.040 -7.909 1.00 0.42 H new ATOM 0 HD3 PRO A 14 0.815 2.655 -7.237 1.00 0.42 H new ATOM 185 N ILE A 15 -3.883 -0.200 -7.690 1.00 0.43 N ATOM 186 CA ILE A 15 -4.417 -1.545 -8.050 1.00 0.51 C ATOM 187 C ILE A 15 -4.193 -2.511 -6.876 1.00 0.47 C ATOM 188 O ILE A 15 -4.948 -2.511 -5.923 1.00 0.52 O ATOM 189 CB ILE A 15 -3.723 -2.053 -9.321 1.00 0.56 C ATOM 190 CG1 ILE A 15 -3.821 -0.985 -10.415 1.00 0.66 C ATOM 191 CG2 ILE A 15 -4.404 -3.336 -9.804 1.00 0.70 C ATOM 192 CD1 ILE A 15 -5.276 -0.845 -10.871 1.00 1.00 C ATOM 0 H ILE A 15 -4.577 0.548 -7.674 1.00 0.43 H new ATOM 0 HA ILE A 15 -5.487 -1.480 -8.248 1.00 0.51 H new ATOM 0 HB ILE A 15 -2.676 -2.260 -9.101 1.00 0.56 H new ATOM 0 HG12 ILE A 15 -3.454 -0.030 -10.038 1.00 0.66 H new ATOM 0 HG13 ILE A 15 -3.189 -1.258 -11.261 1.00 0.66 H new ATOM 0 HG21 ILE A 15 -3.908 -3.693 -10.707 1.00 0.70 H new ATOM 0 HG22 ILE A 15 -4.337 -4.098 -9.027 1.00 0.70 H new ATOM 0 HG23 ILE A 15 -5.452 -3.132 -10.022 1.00 0.70 H new ATOM 0 HD11 ILE A 15 -5.342 -0.085 -11.649 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -5.627 -1.799 -11.265 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -5.896 -0.552 -10.024 1.00 1.00 H new ATOM 204 N ARG A 16 -3.171 -3.327 -6.916 1.00 0.43 N ATOM 205 CA ARG A 16 -2.929 -4.267 -5.787 1.00 0.43 C ATOM 206 C ARG A 16 -1.430 -4.521 -5.662 1.00 0.38 C ATOM 207 O ARG A 16 -0.654 -4.136 -6.513 1.00 0.55 O ATOM 208 CB ARG A 16 -3.652 -5.590 -6.049 1.00 0.53 C ATOM 209 CG ARG A 16 -3.236 -6.143 -7.415 1.00 0.58 C ATOM 210 CD ARG A 16 -2.547 -7.497 -7.231 1.00 0.80 C ATOM 211 NE ARG A 16 -3.303 -8.315 -6.242 1.00 0.82 N ATOM 212 CZ ARG A 16 -2.654 -9.030 -5.359 1.00 0.89 C ATOM 213 NH1 ARG A 16 -2.058 -10.137 -5.731 1.00 1.12 N ATOM 214 NH2 ARG A 16 -2.596 -8.633 -4.112 1.00 1.03 N ATOM 0 H ARG A 16 -2.497 -3.381 -7.680 1.00 0.43 H new ATOM 0 HA ARG A 16 -3.308 -3.831 -4.863 1.00 0.43 H new ATOM 0 HB2 ARG A 16 -3.411 -6.309 -5.266 1.00 0.53 H new ATOM 0 HB3 ARG A 16 -4.731 -5.438 -6.021 1.00 0.53 H new ATOM 0 HG2 ARG A 16 -4.111 -6.253 -8.056 1.00 0.58 H new ATOM 0 HG3 ARG A 16 -2.562 -5.445 -7.912 1.00 0.58 H new ATOM 0 HD2 ARG A 16 -2.493 -8.021 -8.185 1.00 0.80 H new ATOM 0 HD3 ARG A 16 -1.522 -7.351 -6.889 1.00 0.80 H new ATOM 0 HE ARG A 16 -4.323 -8.318 -6.253 1.00 0.82 H new ATOM 0 HH11 ARG A 16 -2.102 -10.437 -6.705 1.00 1.12 H new ATOM 0 HH12 ARG A 16 -1.551 -10.698 -5.047 1.00 1.12 H new ATOM 0 HH21 ARG A 16 -3.056 -7.767 -3.830 1.00 1.03 H new ATOM 0 HH22 ARG A 16 -2.090 -9.189 -3.423 1.00 1.03 H new ATOM 228 N CYS A 17 -1.014 -5.167 -4.610 1.00 0.36 N ATOM 229 CA CYS A 17 0.438 -5.439 -4.438 1.00 0.41 C ATOM 230 C CYS A 17 0.760 -6.843 -4.951 1.00 0.38 C ATOM 231 O CYS A 17 0.060 -7.787 -4.648 1.00 0.43 O ATOM 232 CB CYS A 17 0.800 -5.349 -2.955 1.00 0.54 C ATOM 233 SG CYS A 17 -0.054 -3.937 -2.214 1.00 0.49 S ATOM 0 H CYS A 17 -1.615 -5.517 -3.864 1.00 0.36 H new ATOM 0 HA CYS A 17 1.013 -4.704 -5.002 1.00 0.41 H new ATOM 0 HB2 CYS A 17 0.517 -6.269 -2.444 1.00 0.54 H new ATOM 0 HB3 CYS A 17 1.878 -5.238 -2.838 1.00 0.54 H new ATOM 238 N PRO A 18 1.819 -6.936 -5.708 1.00 0.44 N ATOM 239 CA PRO A 18 2.276 -8.212 -6.276 1.00 0.52 C ATOM 240 C PRO A 18 3.009 -9.022 -5.205 1.00 0.41 C ATOM 241 O PRO A 18 3.773 -8.486 -4.432 1.00 0.41 O ATOM 242 CB PRO A 18 3.235 -7.788 -7.391 1.00 0.70 C ATOM 243 CG PRO A 18 3.705 -6.355 -7.039 1.00 0.73 C ATOM 244 CD PRO A 18 2.658 -5.776 -6.069 1.00 0.57 C ATOM 0 HA PRO A 18 1.464 -8.841 -6.642 1.00 0.52 H new ATOM 0 HB2 PRO A 18 4.083 -8.470 -7.455 1.00 0.70 H new ATOM 0 HB3 PRO A 18 2.737 -7.807 -8.360 1.00 0.70 H new ATOM 0 HG2 PRO A 18 4.693 -6.373 -6.578 1.00 0.73 H new ATOM 0 HG3 PRO A 18 3.783 -5.741 -7.936 1.00 0.73 H new ATOM 0 HD2 PRO A 18 3.129 -5.336 -5.190 1.00 0.57 H new ATOM 0 HD3 PRO A 18 2.069 -4.990 -6.541 1.00 0.57 H new ATOM 252 N VAL A 19 2.780 -10.304 -5.154 1.00 0.43 N ATOM 253 CA VAL A 19 3.467 -11.138 -4.129 1.00 0.40 C ATOM 254 C VAL A 19 4.975 -11.118 -4.392 1.00 0.39 C ATOM 255 O VAL A 19 5.402 -10.884 -5.505 1.00 0.44 O ATOM 256 CB VAL A 19 2.945 -12.576 -4.208 1.00 0.51 C ATOM 257 CG1 VAL A 19 1.465 -12.602 -3.824 1.00 0.65 C ATOM 258 CG2 VAL A 19 3.108 -13.105 -5.636 1.00 0.60 C ATOM 0 H VAL A 19 2.149 -10.809 -5.776 1.00 0.43 H new ATOM 0 HA VAL A 19 3.267 -10.739 -3.134 1.00 0.40 H new ATOM 0 HB VAL A 19 3.513 -13.204 -3.522 1.00 0.51 H new ATOM 0 HG11 VAL A 19 1.093 -13.625 -3.880 1.00 0.65 H new ATOM 0 HG12 VAL A 19 1.346 -12.228 -2.807 1.00 0.65 H new ATOM 0 HG13 VAL A 19 0.900 -11.972 -4.511 1.00 0.65 H new ATOM 0 HG21 VAL A 19 2.736 -14.128 -5.690 1.00 0.60 H new ATOM 0 HG22 VAL A 19 2.542 -12.477 -6.324 1.00 0.60 H new ATOM 0 HG23 VAL A 19 4.162 -13.087 -5.912 1.00 0.60 H new ATOM 268 N PRO A 20 5.736 -11.363 -3.358 1.00 0.42 N ATOM 269 CA PRO A 20 5.210 -11.648 -2.009 1.00 0.44 C ATOM 270 C PRO A 20 4.799 -10.357 -1.281 1.00 0.40 C ATOM 271 O PRO A 20 4.390 -10.391 -0.138 1.00 0.50 O ATOM 272 CB PRO A 20 6.394 -12.305 -1.297 1.00 0.56 C ATOM 273 CG PRO A 20 7.667 -11.851 -2.053 1.00 0.58 C ATOM 274 CD PRO A 20 7.209 -11.388 -3.449 1.00 0.50 C ATOM 0 HA PRO A 20 4.317 -12.272 -2.034 1.00 0.44 H new ATOM 0 HB2 PRO A 20 6.435 -12.002 -0.251 1.00 0.56 H new ATOM 0 HB3 PRO A 20 6.301 -13.391 -1.310 1.00 0.56 H new ATOM 0 HG2 PRO A 20 8.166 -11.041 -1.521 1.00 0.58 H new ATOM 0 HG3 PRO A 20 8.383 -12.669 -2.132 1.00 0.58 H new ATOM 0 HD2 PRO A 20 7.609 -10.404 -3.693 1.00 0.50 H new ATOM 0 HD3 PRO A 20 7.548 -12.072 -4.227 1.00 0.50 H new ATOM 282 N MET A 21 4.902 -9.223 -1.922 1.00 0.35 N ATOM 283 CA MET A 21 4.512 -7.955 -1.248 1.00 0.33 C ATOM 284 C MET A 21 3.001 -7.954 -1.018 1.00 0.32 C ATOM 285 O MET A 21 2.223 -7.923 -1.950 1.00 0.42 O ATOM 286 CB MET A 21 4.893 -6.768 -2.134 1.00 0.36 C ATOM 287 CG MET A 21 4.894 -5.489 -1.300 1.00 0.41 C ATOM 288 SD MET A 21 5.592 -4.134 -2.274 1.00 0.54 S ATOM 289 CE MET A 21 7.291 -4.278 -1.673 1.00 0.97 C ATOM 0 H MET A 21 5.238 -9.122 -2.880 1.00 0.35 H new ATOM 0 HA MET A 21 5.030 -7.873 -0.292 1.00 0.33 H new ATOM 0 HB2 MET A 21 5.878 -6.929 -2.573 1.00 0.36 H new ATOM 0 HB3 MET A 21 4.187 -6.676 -2.960 1.00 0.36 H new ATOM 0 HG2 MET A 21 3.878 -5.243 -0.991 1.00 0.41 H new ATOM 0 HG3 MET A 21 5.477 -5.636 -0.391 1.00 0.41 H new ATOM 0 HE1 MET A 21 7.912 -3.521 -2.152 1.00 0.97 H new ATOM 0 HE2 MET A 21 7.309 -4.131 -0.593 1.00 0.97 H new ATOM 0 HE3 MET A 21 7.678 -5.269 -1.911 1.00 0.97 H new ATOM 299 N ARG A 22 2.578 -7.989 0.214 1.00 0.32 N ATOM 300 CA ARG A 22 1.117 -7.995 0.496 1.00 0.34 C ATOM 301 C ARG A 22 0.653 -6.576 0.824 1.00 0.30 C ATOM 302 O ARG A 22 1.443 -5.654 0.891 1.00 0.36 O ATOM 303 CB ARG A 22 0.827 -8.917 1.683 1.00 0.40 C ATOM 304 CG ARG A 22 1.130 -8.185 2.992 1.00 0.48 C ATOM 305 CD ARG A 22 1.622 -9.190 4.036 1.00 0.71 C ATOM 306 NE ARG A 22 3.109 -9.250 4.007 1.00 0.73 N ATOM 307 CZ ARG A 22 3.805 -8.541 4.856 1.00 0.68 C ATOM 308 NH1 ARG A 22 3.985 -7.264 4.639 1.00 0.60 N ATOM 309 NH2 ARG A 22 4.310 -9.110 5.923 1.00 0.99 N ATOM 0 H ARG A 22 3.180 -8.014 1.037 1.00 0.32 H new ATOM 0 HA ARG A 22 0.581 -8.357 -0.382 1.00 0.34 H new ATOM 0 HB2 ARG A 22 -0.216 -9.232 1.665 1.00 0.40 H new ATOM 0 HB3 ARG A 22 1.434 -9.820 1.611 1.00 0.40 H new ATOM 0 HG2 ARG A 22 1.886 -7.418 2.826 1.00 0.48 H new ATOM 0 HG3 ARG A 22 0.235 -7.678 3.353 1.00 0.48 H new ATOM 0 HD2 ARG A 22 1.279 -8.897 5.028 1.00 0.71 H new ATOM 0 HD3 ARG A 22 1.204 -10.176 3.832 1.00 0.71 H new ATOM 0 HE ARG A 22 3.584 -9.843 3.326 1.00 0.73 H new ATOM 0 HH11 ARG A 22 3.583 -6.826 3.810 1.00 0.60 H new ATOM 0 HH12 ARG A 22 4.527 -6.706 5.299 1.00 0.60 H new ATOM 0 HH21 ARG A 22 4.160 -10.105 6.090 1.00 0.99 H new ATOM 0 HH22 ARG A 22 4.853 -8.558 6.587 1.00 0.99 H new ATOM 323 N GLN A 23 -0.623 -6.398 1.030 1.00 0.31 N ATOM 324 CA GLN A 23 -1.144 -5.042 1.355 1.00 0.30 C ATOM 325 C GLN A 23 -0.961 -4.777 2.848 1.00 0.33 C ATOM 326 O GLN A 23 -1.116 -5.661 3.667 1.00 0.42 O ATOM 327 CB GLN A 23 -2.633 -4.969 1.009 1.00 0.33 C ATOM 328 CG GLN A 23 -2.818 -4.213 -0.308 1.00 0.45 C ATOM 329 CD GLN A 23 -3.545 -5.112 -1.311 1.00 0.63 C ATOM 330 OE1 GLN A 23 -2.949 -5.603 -2.251 1.00 0.85 O ATOM 331 NE2 GLN A 23 -4.816 -5.353 -1.148 1.00 0.86 N ATOM 0 H GLN A 23 -1.327 -7.134 0.987 1.00 0.31 H new ATOM 0 HA GLN A 23 -0.599 -4.295 0.778 1.00 0.30 H new ATOM 0 HB2 GLN A 23 -3.047 -5.974 0.924 1.00 0.33 H new ATOM 0 HB3 GLN A 23 -3.178 -4.466 1.808 1.00 0.33 H new ATOM 0 HG2 GLN A 23 -3.390 -3.301 -0.139 1.00 0.45 H new ATOM 0 HG3 GLN A 23 -1.849 -3.913 -0.707 1.00 0.45 H new ATOM 0 HE21 GLN A 23 -5.316 -4.942 -0.360 1.00 0.86 H new ATOM 0 HE22 GLN A 23 -5.310 -5.953 -1.808 1.00 0.86 H new ATOM 340 N ILE A 24 -0.636 -3.567 3.207 1.00 0.34 N ATOM 341 CA ILE A 24 -0.446 -3.238 4.647 1.00 0.40 C ATOM 342 C ILE A 24 -1.069 -1.871 4.942 1.00 0.42 C ATOM 343 O ILE A 24 -0.582 -1.124 5.766 1.00 0.55 O ATOM 344 CB ILE A 24 1.051 -3.190 4.965 1.00 0.42 C ATOM 345 CG1 ILE A 24 1.739 -2.218 4.006 1.00 0.40 C ATOM 346 CG2 ILE A 24 1.660 -4.583 4.798 1.00 0.47 C ATOM 347 CD1 ILE A 24 2.494 -1.157 4.810 1.00 0.50 C ATOM 0 H ILE A 24 -0.493 -2.789 2.563 1.00 0.34 H new ATOM 0 HA ILE A 24 -0.926 -4.000 5.261 1.00 0.40 H new ATOM 0 HB ILE A 24 1.192 -2.856 5.993 1.00 0.42 H new ATOM 0 HG12 ILE A 24 2.429 -2.758 3.357 1.00 0.40 H new ATOM 0 HG13 ILE A 24 1.000 -1.743 3.360 1.00 0.40 H new ATOM 0 HG21 ILE A 24 2.725 -4.544 5.025 1.00 0.47 H new ATOM 0 HG22 ILE A 24 1.169 -5.279 5.478 1.00 0.47 H new ATOM 0 HG23 ILE A 24 1.520 -4.920 3.771 1.00 0.47 H new ATOM 0 HD11 ILE A 24 2.985 -0.464 4.127 1.00 0.50 H new ATOM 0 HD12 ILE A 24 1.792 -0.610 5.440 1.00 0.50 H new ATOM 0 HD13 ILE A 24 3.243 -1.640 5.437 1.00 0.50 H new ATOM 359 N GLY A 25 -2.138 -1.532 4.276 1.00 0.39 N ATOM 360 CA GLY A 25 -2.777 -0.209 4.525 1.00 0.42 C ATOM 361 C GLY A 25 -3.290 0.356 3.204 1.00 0.38 C ATOM 362 O GLY A 25 -3.351 -0.337 2.206 1.00 0.39 O ATOM 0 H GLY A 25 -2.596 -2.112 3.572 1.00 0.39 H new ATOM 0 HA2 GLY A 25 -3.599 -0.316 5.232 1.00 0.42 H new ATOM 0 HA3 GLY A 25 -2.058 0.477 4.973 1.00 0.42 H new ATOM 366 N THR A 26 -3.660 1.606 3.182 1.00 0.40 N ATOM 367 CA THR A 26 -4.169 2.202 1.921 1.00 0.40 C ATOM 368 C THR A 26 -3.459 3.532 1.662 1.00 0.38 C ATOM 369 O THR A 26 -2.846 4.098 2.545 1.00 0.48 O ATOM 370 CB THR A 26 -5.675 2.427 2.050 1.00 0.52 C ATOM 371 OG1 THR A 26 -5.962 2.993 3.323 1.00 0.60 O ATOM 372 CG2 THR A 26 -6.399 1.086 1.913 1.00 0.63 C ATOM 0 H THR A 26 -3.631 2.238 3.982 1.00 0.40 H new ATOM 0 HA THR A 26 -3.974 1.530 1.086 1.00 0.40 H new ATOM 0 HB THR A 26 -6.012 3.106 1.267 1.00 0.52 H new ATOM 0 HG1 THR A 26 -6.428 2.332 3.877 1.00 0.60 H new ATOM 0 HG21 THR A 26 -7.474 1.242 2.004 1.00 0.63 H new ATOM 0 HG22 THR A 26 -6.177 0.651 0.939 1.00 0.63 H new ATOM 0 HG23 THR A 26 -6.062 0.409 2.698 1.00 0.63 H new ATOM 380 N CYS A 27 -3.536 4.036 0.462 1.00 0.38 N ATOM 381 CA CYS A 27 -2.862 5.324 0.154 1.00 0.37 C ATOM 382 C CYS A 27 -3.821 6.237 -0.610 1.00 0.37 C ATOM 383 O CYS A 27 -4.564 5.797 -1.471 1.00 0.39 O ATOM 384 CB CYS A 27 -1.621 5.064 -0.701 1.00 0.45 C ATOM 385 SG CYS A 27 -0.282 4.441 0.347 1.00 0.41 S ATOM 0 H CYS A 27 -4.037 3.610 -0.318 1.00 0.38 H new ATOM 0 HA CYS A 27 -2.567 5.805 1.086 1.00 0.37 H new ATOM 0 HB2 CYS A 27 -1.851 4.341 -1.483 1.00 0.45 H new ATOM 0 HB3 CYS A 27 -1.310 5.983 -1.198 1.00 0.45 H new ATOM 390 N PHE A 28 -3.798 7.507 -0.301 1.00 0.40 N ATOM 391 CA PHE A 28 -4.688 8.484 -0.991 1.00 0.44 C ATOM 392 C PHE A 28 -6.131 7.987 -0.958 1.00 0.46 C ATOM 393 O PHE A 28 -6.849 8.080 -1.930 1.00 0.53 O ATOM 394 CB PHE A 28 -4.234 8.652 -2.439 1.00 0.49 C ATOM 395 CG PHE A 28 -2.732 8.801 -2.472 1.00 0.44 C ATOM 396 CD1 PHE A 28 -2.118 9.853 -1.781 1.00 0.51 C ATOM 397 CD2 PHE A 28 -1.952 7.885 -3.186 1.00 0.60 C ATOM 398 CE1 PHE A 28 -0.726 9.988 -1.806 1.00 0.61 C ATOM 399 CE2 PHE A 28 -0.559 8.019 -3.211 1.00 0.68 C ATOM 400 CZ PHE A 28 0.054 9.071 -2.521 1.00 0.65 C ATOM 0 H PHE A 28 -3.191 7.913 0.411 1.00 0.40 H new ATOM 0 HA PHE A 28 -4.632 9.445 -0.479 1.00 0.44 H new ATOM 0 HB2 PHE A 28 -4.539 7.789 -3.031 1.00 0.49 H new ATOM 0 HB3 PHE A 28 -4.708 9.527 -2.883 1.00 0.49 H new ATOM 0 HD1 PHE A 28 -2.719 10.560 -1.229 1.00 0.51 H new ATOM 0 HD2 PHE A 28 -2.425 7.073 -3.719 1.00 0.60 H new ATOM 0 HE1 PHE A 28 -0.253 10.800 -1.274 1.00 0.61 H new ATOM 0 HE2 PHE A 28 0.042 7.311 -3.762 1.00 0.68 H new ATOM 0 HZ PHE A 28 1.129 9.176 -2.540 1.00 0.65 H new ATOM 410 N GLY A 29 -6.563 7.458 0.152 1.00 0.49 N ATOM 411 CA GLY A 29 -7.959 6.954 0.236 1.00 0.55 C ATOM 412 C GLY A 29 -7.971 5.465 -0.097 1.00 0.53 C ATOM 413 O GLY A 29 -7.154 4.708 0.386 1.00 0.55 O ATOM 0 H GLY A 29 -6.010 7.353 1.003 1.00 0.49 H new ATOM 0 HA2 GLY A 29 -8.359 7.119 1.236 1.00 0.55 H new ATOM 0 HA3 GLY A 29 -8.599 7.500 -0.457 1.00 0.55 H new ATOM 417 N ARG A 30 -8.895 5.033 -0.911 1.00 0.53 N ATOM 418 CA ARG A 30 -8.958 3.587 -1.262 1.00 0.56 C ATOM 419 C ARG A 30 -8.445 3.275 -2.696 1.00 0.53 C ATOM 420 O ARG A 30 -8.456 2.120 -3.071 1.00 0.58 O ATOM 421 CB ARG A 30 -10.407 3.112 -1.151 1.00 0.72 C ATOM 422 CG ARG A 30 -11.036 3.659 0.132 1.00 0.84 C ATOM 423 CD ARG A 30 -11.325 2.503 1.092 1.00 0.98 C ATOM 424 NE ARG A 30 -10.041 1.954 1.610 1.00 1.12 N ATOM 425 CZ ARG A 30 -9.636 2.273 2.813 1.00 1.17 C ATOM 426 NH1 ARG A 30 -10.112 1.632 3.851 1.00 1.48 N ATOM 427 NH2 ARG A 30 -8.758 3.232 2.971 1.00 1.38 N ATOM 0 H ARG A 30 -9.608 5.618 -1.347 1.00 0.53 H new ATOM 0 HA ARG A 30 -8.304 3.065 -0.564 1.00 0.56 H new ATOM 0 HB2 ARG A 30 -10.977 3.448 -2.018 1.00 0.72 H new ATOM 0 HB3 ARG A 30 -10.443 2.023 -1.148 1.00 0.72 H new ATOM 0 HG2 ARG A 30 -10.363 4.377 0.602 1.00 0.84 H new ATOM 0 HG3 ARG A 30 -11.958 4.192 -0.101 1.00 0.84 H new ATOM 0 HD2 ARG A 30 -11.945 2.850 1.919 1.00 0.98 H new ATOM 0 HD3 ARG A 30 -11.886 1.722 0.579 1.00 0.98 H new ATOM 0 HE ARG A 30 -9.479 1.332 1.029 1.00 1.12 H new ATOM 0 HH11 ARG A 30 -10.796 0.887 3.720 1.00 1.48 H new ATOM 0 HH12 ARG A 30 -9.799 1.878 4.790 1.00 1.48 H new ATOM 0 HH21 ARG A 30 -8.392 3.728 2.158 1.00 1.38 H new ATOM 0 HH22 ARG A 30 -8.440 3.483 3.907 1.00 1.38 H new ATOM 441 N PRO A 31 -8.010 4.255 -3.479 1.00 0.51 N ATOM 442 CA PRO A 31 -7.523 3.971 -4.840 1.00 0.54 C ATOM 443 C PRO A 31 -6.137 3.328 -4.785 1.00 0.46 C ATOM 444 O PRO A 31 -5.882 2.327 -5.426 1.00 0.54 O ATOM 445 CB PRO A 31 -7.469 5.343 -5.515 1.00 0.58 C ATOM 446 CG PRO A 31 -7.386 6.379 -4.376 1.00 0.55 C ATOM 447 CD PRO A 31 -7.944 5.689 -3.119 1.00 0.54 C ATOM 0 HA PRO A 31 -8.161 3.273 -5.381 1.00 0.54 H new ATOM 0 HB2 PRO A 31 -6.604 5.419 -6.174 1.00 0.58 H new ATOM 0 HB3 PRO A 31 -8.354 5.510 -6.129 1.00 0.58 H new ATOM 0 HG2 PRO A 31 -6.357 6.700 -4.218 1.00 0.55 H new ATOM 0 HG3 PRO A 31 -7.965 7.270 -4.619 1.00 0.55 H new ATOM 0 HD2 PRO A 31 -7.297 5.852 -2.257 1.00 0.54 H new ATOM 0 HD3 PRO A 31 -8.928 6.078 -2.857 1.00 0.54 H new ATOM 455 N VAL A 32 -5.243 3.880 -4.018 1.00 0.36 N ATOM 456 CA VAL A 32 -3.888 3.284 -3.923 1.00 0.34 C ATOM 457 C VAL A 32 -3.808 2.478 -2.631 1.00 0.31 C ATOM 458 O VAL A 32 -4.557 2.712 -1.703 1.00 0.33 O ATOM 459 CB VAL A 32 -2.846 4.403 -3.921 1.00 0.34 C ATOM 460 CG1 VAL A 32 -1.446 3.805 -4.059 1.00 0.40 C ATOM 461 CG2 VAL A 32 -3.118 5.338 -5.102 1.00 0.48 C ATOM 0 H VAL A 32 -5.393 4.717 -3.454 1.00 0.36 H new ATOM 0 HA VAL A 32 -3.694 2.629 -4.772 1.00 0.34 H new ATOM 0 HB VAL A 32 -2.907 4.958 -2.985 1.00 0.34 H new ATOM 0 HG11 VAL A 32 -0.707 4.606 -4.057 1.00 0.40 H new ATOM 0 HG12 VAL A 32 -1.254 3.132 -3.224 1.00 0.40 H new ATOM 0 HG13 VAL A 32 -1.378 3.250 -4.995 1.00 0.40 H new ATOM 0 HG21 VAL A 32 -2.380 6.140 -5.109 1.00 0.48 H new ATOM 0 HG22 VAL A 32 -3.052 4.776 -6.034 1.00 0.48 H new ATOM 0 HG23 VAL A 32 -4.116 5.765 -5.006 1.00 0.48 H new ATOM 471 N LYS A 33 -2.926 1.524 -2.556 1.00 0.35 N ATOM 472 CA LYS A 33 -2.833 0.711 -1.316 1.00 0.35 C ATOM 473 C LYS A 33 -1.388 0.661 -0.835 1.00 0.30 C ATOM 474 O LYS A 33 -0.467 0.959 -1.568 1.00 0.33 O ATOM 475 CB LYS A 33 -3.321 -0.710 -1.598 1.00 0.40 C ATOM 476 CG LYS A 33 -4.835 -0.778 -1.388 1.00 0.49 C ATOM 477 CD LYS A 33 -5.463 -1.684 -2.450 1.00 0.58 C ATOM 478 CE LYS A 33 -6.331 -0.842 -3.388 1.00 0.62 C ATOM 479 NZ LYS A 33 -5.474 -0.210 -4.429 1.00 0.70 N ATOM 0 H LYS A 33 -2.269 1.273 -3.295 1.00 0.35 H new ATOM 0 HA LYS A 33 -3.454 1.166 -0.545 1.00 0.35 H new ATOM 0 HB2 LYS A 33 -3.071 -0.996 -2.620 1.00 0.40 H new ATOM 0 HB3 LYS A 33 -2.819 -1.417 -0.937 1.00 0.40 H new ATOM 0 HG2 LYS A 33 -5.057 -1.161 -0.392 1.00 0.49 H new ATOM 0 HG3 LYS A 33 -5.265 0.222 -1.448 1.00 0.49 H new ATOM 0 HD2 LYS A 33 -4.683 -2.193 -3.017 1.00 0.58 H new ATOM 0 HD3 LYS A 33 -6.067 -2.457 -1.974 1.00 0.58 H new ATOM 0 HE2 LYS A 33 -7.089 -1.468 -3.858 1.00 0.62 H new ATOM 0 HE3 LYS A 33 -6.858 -0.074 -2.821 1.00 0.62 H new ATOM 0 HZ1 LYS A 33 -5.944 0.642 -4.795 1.00 0.70 H new ATOM 0 HZ2 LYS A 33 -4.558 0.052 -4.012 1.00 0.70 H new ATOM 0 HZ3 LYS A 33 -5.320 -0.882 -5.207 1.00 0.70 H new ATOM 493 N CYS A 34 -1.186 0.275 0.391 1.00 0.29 N ATOM 494 CA CYS A 34 0.195 0.186 0.926 1.00 0.28 C ATOM 495 C CYS A 34 0.720 -1.218 0.666 1.00 0.26 C ATOM 496 O CYS A 34 0.051 -2.194 0.934 1.00 0.38 O ATOM 497 CB CYS A 34 0.180 0.449 2.430 1.00 0.33 C ATOM 498 SG CYS A 34 -0.018 2.219 2.737 1.00 0.39 S ATOM 0 H CYS A 34 -1.922 0.016 1.048 1.00 0.29 H new ATOM 0 HA CYS A 34 0.832 0.925 0.441 1.00 0.28 H new ATOM 0 HB2 CYS A 34 -0.634 -0.104 2.898 1.00 0.33 H new ATOM 0 HB3 CYS A 34 1.107 0.093 2.880 1.00 0.33 H new ATOM 503 N CYS A 35 1.903 -1.340 0.144 1.00 0.28 N ATOM 504 CA CYS A 35 2.446 -2.692 -0.134 1.00 0.30 C ATOM 505 C CYS A 35 3.756 -2.887 0.629 1.00 0.28 C ATOM 506 O CYS A 35 4.620 -2.033 0.626 1.00 0.31 O ATOM 507 CB CYS A 35 2.696 -2.834 -1.634 1.00 0.39 C ATOM 508 SG CYS A 35 1.193 -2.383 -2.533 1.00 0.46 S ATOM 0 H CYS A 35 2.517 -0.563 -0.102 1.00 0.28 H new ATOM 0 HA CYS A 35 1.730 -3.448 0.189 1.00 0.30 H new ATOM 0 HB2 CYS A 35 3.523 -2.193 -1.939 1.00 0.39 H new ATOM 0 HB3 CYS A 35 2.983 -3.858 -1.872 1.00 0.39 H new ATOM 513 N ARG A 36 3.905 -4.007 1.281 1.00 0.29 N ATOM 514 CA ARG A 36 5.155 -4.273 2.042 1.00 0.35 C ATOM 515 C ARG A 36 5.432 -5.773 2.020 1.00 0.42 C ATOM 516 O ARG A 36 4.520 -6.577 2.013 1.00 0.47 O ATOM 517 CB ARG A 36 4.987 -3.814 3.493 1.00 0.38 C ATOM 518 CG ARG A 36 6.104 -2.835 3.856 1.00 0.47 C ATOM 519 CD ARG A 36 6.522 -3.049 5.312 1.00 0.69 C ATOM 520 NE ARG A 36 5.322 -3.017 6.195 1.00 0.56 N ATOM 521 CZ ARG A 36 5.472 -2.899 7.488 1.00 0.64 C ATOM 522 NH1 ARG A 36 5.645 -3.969 8.224 1.00 0.83 N ATOM 523 NH2 ARG A 36 5.458 -1.711 8.043 1.00 0.72 N ATOM 0 H ARG A 36 3.210 -4.753 1.319 1.00 0.29 H new ATOM 0 HA ARG A 36 5.983 -3.729 1.588 1.00 0.35 H new ATOM 0 HB2 ARG A 36 4.016 -3.337 3.624 1.00 0.38 H new ATOM 0 HB3 ARG A 36 5.012 -4.674 4.162 1.00 0.38 H new ATOM 0 HG2 ARG A 36 6.959 -2.983 3.196 1.00 0.47 H new ATOM 0 HG3 ARG A 36 5.763 -1.810 3.712 1.00 0.47 H new ATOM 0 HD2 ARG A 36 7.035 -4.005 5.415 1.00 0.69 H new ATOM 0 HD3 ARG A 36 7.227 -2.275 5.614 1.00 0.69 H new ATOM 0 HE ARG A 36 4.388 -3.087 5.792 1.00 0.56 H new ATOM 0 HH11 ARG A 36 5.662 -4.891 7.788 1.00 0.83 H new ATOM 0 HH12 ARG A 36 5.762 -3.880 9.233 1.00 0.83 H new ATOM 0 HH21 ARG A 36 5.330 -0.880 7.466 1.00 0.72 H new ATOM 0 HH22 ARG A 36 5.575 -1.618 9.052 1.00 0.72 H new ATOM 537 N SER A 37 6.673 -6.160 2.009 1.00 0.50 N ATOM 538 CA SER A 37 6.996 -7.612 1.990 1.00 0.59 C ATOM 539 C SER A 37 7.116 -8.125 3.427 1.00 0.64 C ATOM 540 O SER A 37 6.953 -9.300 3.690 1.00 0.83 O ATOM 541 CB SER A 37 8.318 -7.822 1.256 1.00 0.73 C ATOM 542 OG SER A 37 8.756 -6.578 0.721 1.00 0.88 O ATOM 0 H SER A 37 7.479 -5.535 2.012 1.00 0.50 H new ATOM 0 HA SER A 37 6.205 -8.160 1.478 1.00 0.59 H new ATOM 0 HB2 SER A 37 9.068 -8.223 1.938 1.00 0.73 H new ATOM 0 HB3 SER A 37 8.192 -8.552 0.456 1.00 0.73 H new ATOM 0 HG SER A 37 9.606 -6.706 0.250 1.00 0.88 H new ATOM 548 N TRP A 38 7.403 -7.255 4.359 1.00 0.65 N ATOM 549 CA TRP A 38 7.535 -7.694 5.776 1.00 0.75 C ATOM 550 C TRP A 38 6.621 -6.842 6.651 1.00 0.75 C ATOM 551 O TRP A 38 6.628 -7.036 7.852 1.00 0.91 O ATOM 552 CB TRP A 38 8.985 -7.519 6.232 1.00 0.91 C ATOM 553 CG TRP A 38 9.531 -6.238 5.685 1.00 0.92 C ATOM 554 CD1 TRP A 38 10.247 -6.124 4.542 1.00 1.01 C ATOM 555 CD2 TRP A 38 9.415 -4.893 6.231 1.00 0.92 C ATOM 556 NE1 TRP A 38 10.575 -4.794 4.352 1.00 1.07 N ATOM 557 CE2 TRP A 38 10.087 -3.996 5.366 1.00 1.00 C ATOM 558 CE3 TRP A 38 8.799 -4.370 7.381 1.00 0.92 C ATOM 559 CZ2 TRP A 38 10.144 -2.628 5.634 1.00 1.05 C ATOM 560 CZ3 TRP A 38 8.856 -2.993 7.653 1.00 0.95 C ATOM 561 CH2 TRP A 38 9.527 -2.124 6.781 1.00 1.00 C ATOM 562 OXT TRP A 38 5.922 -6.009 6.103 1.00 0.69 O ATOM 0 H TRP A 38 7.552 -6.259 4.198 1.00 0.65 H new ATOM 0 HA TRP A 38 7.253 -8.743 5.863 1.00 0.75 H new ATOM 0 HB2 TRP A 38 9.036 -7.513 7.321 1.00 0.91 H new ATOM 0 HB3 TRP A 38 9.589 -8.359 5.889 1.00 0.91 H new ATOM 0 HD1 TRP A 38 10.518 -6.938 3.886 1.00 1.01 H new ATOM 0 HE1 TRP A 38 11.113 -4.445 3.558 1.00 1.07 H new ATOM 0 HE3 TRP A 38 8.279 -5.030 8.059 1.00 0.92 H new ATOM 0 HZ2 TRP A 38 10.662 -1.963 4.959 1.00 1.05 H new ATOM 0 HZ3 TRP A 38 8.380 -2.601 8.540 1.00 0.95 H new ATOM 0 HH2 TRP A 38 9.567 -1.066 6.996 1.00 1.00 H new TER 573 TRP A 38