USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 133:sc= 0.0233 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0668 USER MOD Single : A 8 GLN : amide:sc= -0.0893 X(o=-0.089,f=-0.013) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.369 K(o=-0.37,f=-2.3!) USER MOD Single : A 14 THR OG1 : rot -29:sc= 0.287 USER MOD Single : A 15 GLN : amide:sc= -0.801 K(o=-0.8,f=-2.8!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.05 X(o=-2,f=-1.7) USER MOD Single : A 28 ASN : amide:sc= 0.679 K(o=0.68,f=-14!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.389 -14.685 3.504 1.00 0.00 N ATOM 2 CA GLY A 1 -2.991 -14.210 3.310 1.00 0.00 C ATOM 3 C GLY A 1 -2.777 -12.806 3.842 1.00 0.00 C ATOM 4 O GLY A 1 -3.693 -11.984 3.830 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.738 -15.108 2.620 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.412 -15.398 4.261 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.995 -13.882 3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.305 -14.894 3.811 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.746 -14.234 2.248 1.00 0.00 H new ATOM 10 N SER A 2 -1.563 -12.531 4.309 1.00 0.00 N ATOM 11 CA SER A 2 -1.230 -11.217 4.849 1.00 0.00 C ATOM 12 C SER A 2 -0.896 -10.237 3.728 1.00 0.00 C ATOM 13 O SER A 2 0.112 -10.388 3.038 1.00 0.00 O ATOM 14 CB SER A 2 -0.051 -11.324 5.817 1.00 0.00 C ATOM 15 OG SER A 2 0.879 -12.302 5.382 1.00 0.00 O ATOM 0 H SER A 2 -0.794 -13.200 4.324 1.00 0.00 H new ATOM 0 HA SER A 2 -2.100 -10.842 5.388 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.445 -10.357 5.899 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.415 -11.581 6.812 1.00 0.00 H new ATOM 0 HG SER A 2 1.624 -12.350 6.017 1.00 0.00 H new ATOM 21 N CYS A 3 -1.749 -9.234 3.553 1.00 0.00 N ATOM 22 CA CYS A 3 -1.547 -8.227 2.521 1.00 0.00 C ATOM 23 C CYS A 3 -2.193 -6.907 2.922 1.00 0.00 C ATOM 24 O CYS A 3 -2.966 -6.848 3.879 1.00 0.00 O ATOM 25 CB CYS A 3 -2.122 -8.705 1.184 1.00 0.00 C ATOM 26 SG CYS A 3 -3.899 -9.109 1.232 1.00 0.00 S ATOM 0 H CYS A 3 -2.589 -9.097 4.115 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.474 -8.070 2.408 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.958 -7.931 0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.570 -9.587 0.859 1.00 0.00 H new ATOM 31 N VAL A 4 -1.875 -5.853 2.184 1.00 0.00 N ATOM 32 CA VAL A 4 -2.424 -4.537 2.455 1.00 0.00 C ATOM 33 C VAL A 4 -3.759 -4.350 1.729 1.00 0.00 C ATOM 34 O VAL A 4 -3.855 -4.613 0.535 1.00 0.00 O ATOM 35 CB VAL A 4 -1.435 -3.444 2.011 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.998 -2.055 2.264 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.108 -3.631 2.726 1.00 0.00 C ATOM 0 H VAL A 4 -1.236 -5.887 1.390 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.592 -4.453 3.529 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.274 -3.538 0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.276 -1.305 1.940 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.926 -1.931 1.705 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.197 -1.931 3.329 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.589 -2.855 2.409 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.262 -3.562 3.803 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.303 -4.610 2.480 1.00 0.00 H new ATOM 47 N PRO A 5 -4.815 -3.885 2.427 1.00 0.00 N ATOM 48 CA PRO A 5 -6.121 -3.678 1.800 1.00 0.00 C ATOM 49 C PRO A 5 -6.085 -2.547 0.777 1.00 0.00 C ATOM 50 O PRO A 5 -5.495 -1.487 1.018 1.00 0.00 O ATOM 51 CB PRO A 5 -7.050 -3.316 2.970 1.00 0.00 C ATOM 52 CG PRO A 5 -6.284 -3.641 4.210 1.00 0.00 C ATOM 53 CD PRO A 5 -4.832 -3.520 3.852 1.00 0.00 C ATOM 0 HA PRO A 5 -6.450 -4.561 1.252 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.321 -2.261 2.943 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.979 -3.885 2.923 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.544 -2.957 5.018 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.516 -4.648 4.558 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.458 -2.509 4.015 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.211 -4.189 4.448 1.00 0.00 H new ATOM 61 N VAL A 6 -6.730 -2.763 -0.365 1.00 0.00 N ATOM 62 CA VAL A 6 -6.773 -1.757 -1.407 1.00 0.00 C ATOM 63 C VAL A 6 -7.384 -0.477 -0.867 1.00 0.00 C ATOM 64 O VAL A 6 -8.196 -0.508 0.056 1.00 0.00 O ATOM 65 CB VAL A 6 -7.561 -2.256 -2.633 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.638 -1.188 -3.713 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.912 -3.514 -3.179 1.00 0.00 C ATOM 0 H VAL A 6 -7.227 -3.625 -0.587 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.751 -1.555 -1.729 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.580 -2.482 -2.319 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.200 -1.571 -4.564 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.138 -0.305 -3.316 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.631 -0.922 -4.034 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.471 -3.865 -4.046 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.886 -3.295 -3.473 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.912 -4.287 -2.410 1.00 0.00 H new ATOM 77 N ASP A 7 -6.950 0.647 -1.419 1.00 0.00 N ATOM 78 CA ASP A 7 -7.402 1.953 -0.984 1.00 0.00 C ATOM 79 C ASP A 7 -6.779 2.321 0.366 1.00 0.00 C ATOM 80 O ASP A 7 -7.114 3.356 0.942 1.00 0.00 O ATOM 81 CB ASP A 7 -8.927 2.011 -0.904 1.00 0.00 C ATOM 82 CG ASP A 7 -9.593 1.513 -2.171 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.235 2.004 -3.262 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.473 0.632 -2.073 1.00 0.00 O ATOM 0 H ASP A 7 -6.274 0.675 -2.182 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.075 2.682 -1.725 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.267 1.412 -0.059 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.239 3.038 -0.713 1.00 0.00 H new ATOM 89 N GLN A 8 -5.856 1.483 0.871 1.00 0.00 N ATOM 90 CA GLN A 8 -5.201 1.762 2.137 1.00 0.00 C ATOM 91 C GLN A 8 -3.709 2.003 1.922 1.00 0.00 C ATOM 92 O GLN A 8 -3.139 1.541 0.932 1.00 0.00 O ATOM 93 CB GLN A 8 -5.411 0.612 3.122 1.00 0.00 C ATOM 94 CG GLN A 8 -6.859 0.168 3.237 1.00 0.00 C ATOM 95 CD GLN A 8 -7.790 1.307 3.604 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.607 1.969 4.625 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.798 1.541 2.771 1.00 0.00 N ATOM 0 H GLN A 8 -5.557 0.619 0.419 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.647 2.663 2.559 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.803 -0.237 2.811 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.054 0.917 4.106 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.178 -0.267 2.290 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.936 -0.616 3.990 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.913 0.968 1.935 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.457 2.294 2.967 1.00 0.00 H new ATOM 106 N PRO A 9 -3.051 2.744 2.832 1.00 0.00 N ATOM 107 CA PRO A 9 -1.625 3.046 2.704 1.00 0.00 C ATOM 108 C PRO A 9 -0.734 1.820 2.829 1.00 0.00 C ATOM 109 O PRO A 9 -0.979 0.929 3.645 1.00 0.00 O ATOM 110 CB PRO A 9 -1.344 4.018 3.849 1.00 0.00 C ATOM 111 CG PRO A 9 -2.446 3.802 4.830 1.00 0.00 C ATOM 112 CD PRO A 9 -3.642 3.358 4.037 1.00 0.00 C ATOM 0 HA PRO A 9 -1.405 3.451 1.716 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.372 3.822 4.301 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.329 5.049 3.495 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.167 3.048 5.567 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.663 4.719 5.378 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.250 2.645 4.594 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.289 4.198 3.783 1.00 0.00 H new ATOM 120 N CYS A 10 0.311 1.798 2.016 1.00 0.00 N ATOM 121 CA CYS A 10 1.275 0.707 2.017 1.00 0.00 C ATOM 122 C CYS A 10 2.697 1.256 2.072 1.00 0.00 C ATOM 123 O CYS A 10 2.903 2.466 2.152 1.00 0.00 O ATOM 124 CB CYS A 10 1.102 -0.164 0.772 1.00 0.00 C ATOM 125 SG CYS A 10 0.933 0.778 -0.778 1.00 0.00 S ATOM 0 H CYS A 10 0.515 2.533 1.339 1.00 0.00 H new ATOM 0 HA CYS A 10 1.097 0.094 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.959 -0.832 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.220 -0.792 0.901 1.00 0.00 H new ATOM 130 N SER A 11 3.671 0.359 2.027 1.00 0.00 N ATOM 131 CA SER A 11 5.075 0.751 2.069 1.00 0.00 C ATOM 132 C SER A 11 5.920 -0.160 1.187 1.00 0.00 C ATOM 133 O SER A 11 5.558 -1.309 0.936 1.00 0.00 O ATOM 134 CB SER A 11 5.596 0.715 3.506 1.00 0.00 C ATOM 135 OG SER A 11 6.508 1.774 3.746 1.00 0.00 O ATOM 0 H SER A 11 3.516 -0.647 1.961 1.00 0.00 H new ATOM 0 HA SER A 11 5.152 1.770 1.689 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.759 0.787 4.201 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.086 -0.240 3.695 1.00 0.00 H new ATOM 0 HG SER A 11 6.825 1.729 4.672 1.00 0.00 H new ATOM 141 N LEU A 12 7.050 0.362 0.722 1.00 0.00 N ATOM 142 CA LEU A 12 7.949 -0.408 -0.133 1.00 0.00 C ATOM 143 C LEU A 12 8.654 -1.521 0.647 1.00 0.00 C ATOM 144 O LEU A 12 9.206 -2.446 0.050 1.00 0.00 O ATOM 145 CB LEU A 12 8.988 0.505 -0.797 1.00 0.00 C ATOM 146 CG LEU A 12 9.592 1.593 0.099 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.123 0.997 1.393 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.697 2.327 -0.641 1.00 0.00 C ATOM 0 H LEU A 12 7.365 1.311 0.921 1.00 0.00 H new ATOM 0 HA LEU A 12 7.338 -0.871 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.799 -0.116 -1.178 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.523 0.986 -1.658 1.00 0.00 H new ATOM 0 HG LEU A 12 8.806 2.305 0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.546 1.789 2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.309 0.512 1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.895 0.262 1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.118 3.097 0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.479 1.621 -0.921 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.288 2.790 -1.539 1.00 0.00 H new ATOM 160 N ASN A 13 8.634 -1.435 1.978 1.00 0.00 N ATOM 161 CA ASN A 13 9.274 -2.443 2.816 1.00 0.00 C ATOM 162 C ASN A 13 8.248 -3.338 3.519 1.00 0.00 C ATOM 163 O ASN A 13 8.619 -4.317 4.167 1.00 0.00 O ATOM 164 CB ASN A 13 10.174 -1.771 3.855 1.00 0.00 C ATOM 165 CG ASN A 13 9.478 -0.634 4.577 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.400 -0.811 5.144 1.00 0.00 O ATOM 167 ND2 ASN A 13 10.093 0.542 4.559 1.00 0.00 N ATOM 0 H ASN A 13 8.183 -0.680 2.495 1.00 0.00 H new ATOM 0 HA ASN A 13 9.876 -3.075 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.500 -2.514 4.583 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.070 -1.391 3.364 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.673 1.345 5.028 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.986 0.643 4.076 1.00 0.00 H new ATOM 174 N THR A 14 6.962 -3.009 3.394 1.00 0.00 N ATOM 175 CA THR A 14 5.913 -3.797 4.023 1.00 0.00 C ATOM 176 C THR A 14 5.383 -4.858 3.064 1.00 0.00 C ATOM 177 O THR A 14 5.921 -5.047 1.973 1.00 0.00 O ATOM 178 CB THR A 14 4.771 -2.887 4.483 1.00 0.00 C ATOM 179 OG1 THR A 14 4.139 -2.276 3.372 1.00 0.00 O ATOM 180 CG2 THR A 14 5.223 -1.785 5.417 1.00 0.00 C ATOM 0 H THR A 14 6.627 -2.204 2.864 1.00 0.00 H new ATOM 0 HA THR A 14 6.338 -4.300 4.892 1.00 0.00 H new ATOM 0 HB THR A 14 4.082 -3.538 5.021 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.786 -2.175 2.642 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.365 -1.177 5.705 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.672 -2.224 6.308 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.958 -1.159 4.912 1.00 0.00 H new ATOM 188 N GLN A 15 4.329 -5.547 3.481 1.00 0.00 N ATOM 189 CA GLN A 15 3.721 -6.593 2.668 1.00 0.00 C ATOM 190 C GLN A 15 3.011 -5.997 1.451 1.00 0.00 C ATOM 191 O GLN A 15 2.601 -4.836 1.476 1.00 0.00 O ATOM 192 CB GLN A 15 2.725 -7.404 3.502 1.00 0.00 C ATOM 193 CG GLN A 15 3.195 -7.692 4.920 1.00 0.00 C ATOM 194 CD GLN A 15 2.573 -6.758 5.941 1.00 0.00 C ATOM 195 OE1 GLN A 15 1.514 -6.178 5.704 1.00 0.00 O ATOM 196 NE2 GLN A 15 3.233 -6.608 7.084 1.00 0.00 N ATOM 0 H GLN A 15 3.875 -5.399 4.382 1.00 0.00 H new ATOM 0 HA GLN A 15 4.516 -7.252 2.318 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.779 -6.864 3.546 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.528 -8.349 2.996 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.949 -8.722 5.178 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.280 -7.602 4.965 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.108 -7.109 7.237 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.865 -5.992 7.808 1.00 0.00 H new ATOM 205 N PRO A 16 2.844 -6.783 0.366 1.00 0.00 N ATOM 206 CA PRO A 16 2.168 -6.309 -0.847 1.00 0.00 C ATOM 207 C PRO A 16 0.709 -5.960 -0.583 1.00 0.00 C ATOM 208 O PRO A 16 0.246 -6.020 0.555 1.00 0.00 O ATOM 209 CB PRO A 16 2.269 -7.498 -1.811 1.00 0.00 C ATOM 210 CG PRO A 16 2.493 -8.684 -0.937 1.00 0.00 C ATOM 211 CD PRO A 16 3.287 -8.185 0.235 1.00 0.00 C ATOM 0 HA PRO A 16 2.621 -5.397 -1.237 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.358 -7.608 -2.399 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.090 -7.366 -2.516 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.546 -9.115 -0.612 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.033 -9.466 -1.470 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.079 -8.760 1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.360 -8.254 0.054 1.00 0.00 H new ATOM 219 N CYS A 17 -0.013 -5.591 -1.636 1.00 0.00 N ATOM 220 CA CYS A 17 -1.418 -5.230 -1.504 1.00 0.00 C ATOM 221 C CYS A 17 -2.320 -6.447 -1.680 1.00 0.00 C ATOM 222 O CYS A 17 -1.851 -7.551 -1.960 1.00 0.00 O ATOM 223 CB CYS A 17 -1.792 -4.148 -2.518 1.00 0.00 C ATOM 224 SG CYS A 17 -0.782 -2.636 -2.405 1.00 0.00 S ATOM 0 H CYS A 17 0.351 -5.534 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.567 -4.838 -0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.698 -4.560 -3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.840 -3.882 -2.379 1.00 0.00 H new ATOM 229 N CYS A 18 -3.616 -6.231 -1.500 1.00 0.00 N ATOM 230 CA CYS A 18 -4.605 -7.295 -1.623 1.00 0.00 C ATOM 231 C CYS A 18 -5.359 -7.186 -2.942 1.00 0.00 C ATOM 232 O CYS A 18 -5.296 -6.162 -3.622 1.00 0.00 O ATOM 233 CB CYS A 18 -5.594 -7.229 -0.455 1.00 0.00 C ATOM 234 SG CYS A 18 -4.816 -7.298 1.191 1.00 0.00 S ATOM 0 H CYS A 18 -4.010 -5.320 -1.266 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.082 -8.251 -1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.170 -6.307 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.300 -8.054 -0.545 1.00 0.00 H new ATOM 239 N ASP A 19 -6.072 -8.248 -3.301 1.00 0.00 N ATOM 240 CA ASP A 19 -6.841 -8.273 -4.543 1.00 0.00 C ATOM 241 C ASP A 19 -5.959 -7.946 -5.746 1.00 0.00 C ATOM 242 O ASP A 19 -6.421 -7.373 -6.732 1.00 0.00 O ATOM 243 CB ASP A 19 -8.005 -7.284 -4.467 1.00 0.00 C ATOM 244 CG ASP A 19 -9.177 -7.829 -3.673 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.152 -7.721 -2.429 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.119 -8.362 -4.296 1.00 0.00 O ATOM 0 H ASP A 19 -6.134 -9.104 -2.750 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.235 -9.281 -4.672 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.660 -6.356 -4.010 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.336 -7.039 -5.476 1.00 0.00 H new ATOM 251 N ASP A 20 -4.684 -8.313 -5.651 1.00 0.00 N ATOM 252 CA ASP A 20 -3.726 -8.060 -6.723 1.00 0.00 C ATOM 253 C ASP A 20 -3.516 -6.564 -6.931 1.00 0.00 C ATOM 254 O ASP A 20 -3.344 -6.102 -8.059 1.00 0.00 O ATOM 255 CB ASP A 20 -4.195 -8.710 -8.028 1.00 0.00 C ATOM 256 CG ASP A 20 -3.093 -8.781 -9.066 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.012 -9.320 -8.749 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.310 -8.295 -10.197 1.00 0.00 O ATOM 0 H ASP A 20 -4.289 -8.788 -4.839 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.774 -8.502 -6.430 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.559 -9.716 -7.819 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.035 -8.144 -8.431 1.00 0.00 H new ATOM 263 N ALA A 21 -3.525 -5.812 -5.836 1.00 0.00 N ATOM 264 CA ALA A 21 -3.327 -4.367 -5.903 1.00 0.00 C ATOM 265 C ALA A 21 -1.848 -4.029 -6.040 1.00 0.00 C ATOM 266 O ALA A 21 -0.993 -4.915 -6.016 1.00 0.00 O ATOM 267 CB ALA A 21 -3.910 -3.687 -4.671 1.00 0.00 C ATOM 0 H ALA A 21 -3.667 -6.176 -4.894 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.849 -3.996 -6.785 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.752 -2.611 -4.740 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.979 -3.894 -4.613 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.417 -4.069 -3.777 1.00 0.00 H new ATOM 273 N THR A 22 -1.554 -2.743 -6.180 1.00 0.00 N ATOM 274 CA THR A 22 -0.181 -2.285 -6.318 1.00 0.00 C ATOM 275 C THR A 22 0.060 -1.041 -5.472 1.00 0.00 C ATOM 276 O THR A 22 -0.793 -0.156 -5.395 1.00 0.00 O ATOM 277 CB THR A 22 0.130 -1.990 -7.785 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.088 -3.139 -8.585 1.00 0.00 O ATOM 279 CG2 THR A 22 1.553 -1.535 -8.015 1.00 0.00 C ATOM 0 H THR A 22 -2.251 -1.998 -6.201 1.00 0.00 H new ATOM 0 HA THR A 22 0.482 -3.075 -5.966 1.00 0.00 H new ATOM 0 HB THR A 22 -0.543 -1.180 -8.065 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.115 -2.930 -9.521 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.706 -1.343 -9.077 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.739 -0.621 -7.450 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.242 -2.312 -7.684 1.00 0.00 H new ATOM 287 N CYS A 23 1.227 -0.977 -4.841 1.00 0.00 N ATOM 288 CA CYS A 23 1.581 0.164 -4.006 1.00 0.00 C ATOM 289 C CYS A 23 2.029 1.326 -4.890 1.00 0.00 C ATOM 290 O CYS A 23 3.063 1.248 -5.552 1.00 0.00 O ATOM 291 CB CYS A 23 2.693 -0.232 -3.030 1.00 0.00 C ATOM 292 SG CYS A 23 2.810 0.827 -1.552 1.00 0.00 S ATOM 0 H CYS A 23 1.943 -1.701 -4.892 1.00 0.00 H new ATOM 0 HA CYS A 23 0.711 0.478 -3.430 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.531 -1.262 -2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.647 -0.207 -3.556 1.00 0.00 H new ATOM 297 N THR A 24 1.231 2.392 -4.919 1.00 0.00 N ATOM 298 CA THR A 24 1.534 3.551 -5.748 1.00 0.00 C ATOM 299 C THR A 24 1.701 4.819 -4.915 1.00 0.00 C ATOM 300 O THR A 24 1.172 4.939 -3.810 1.00 0.00 O ATOM 301 CB THR A 24 0.424 3.751 -6.790 1.00 0.00 C ATOM 302 OG1 THR A 24 0.420 2.686 -7.725 1.00 0.00 O ATOM 303 CG2 THR A 24 0.543 5.046 -7.574 1.00 0.00 C ATOM 0 H THR A 24 0.371 2.474 -4.377 1.00 0.00 H new ATOM 0 HA THR A 24 2.482 3.360 -6.251 1.00 0.00 H new ATOM 0 HB THR A 24 -0.501 3.784 -6.214 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.294 2.829 -8.380 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.276 5.115 -8.290 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.498 5.892 -6.888 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.493 5.062 -8.108 1.00 0.00 H new ATOM 311 N GLN A 25 2.430 5.768 -5.488 1.00 0.00 N ATOM 312 CA GLN A 25 2.676 7.054 -4.860 1.00 0.00 C ATOM 313 C GLN A 25 1.423 7.925 -4.935 1.00 0.00 C ATOM 314 O GLN A 25 0.774 8.009 -5.978 1.00 0.00 O ATOM 315 CB GLN A 25 3.851 7.747 -5.556 1.00 0.00 C ATOM 316 CG GLN A 25 4.095 9.167 -5.080 1.00 0.00 C ATOM 317 CD GLN A 25 5.457 9.695 -5.486 1.00 0.00 C ATOM 318 OE1 GLN A 25 5.563 10.717 -6.164 1.00 0.00 O ATOM 319 NE2 GLN A 25 6.509 8.998 -5.072 1.00 0.00 N ATOM 0 H GLN A 25 2.867 5.665 -6.404 1.00 0.00 H new ATOM 0 HA GLN A 25 2.925 6.900 -3.810 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.755 7.159 -5.394 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.668 7.761 -6.630 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.322 9.819 -5.485 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.005 9.202 -3.994 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.375 8.156 -4.512 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.451 9.304 -5.314 1.00 0.00 H new ATOM 328 N GLU A 26 1.095 8.569 -3.826 1.00 0.00 N ATOM 329 CA GLU A 26 -0.074 9.437 -3.760 1.00 0.00 C ATOM 330 C GLU A 26 0.135 10.554 -2.745 1.00 0.00 C ATOM 331 O GLU A 26 1.201 10.666 -2.139 1.00 0.00 O ATOM 332 CB GLU A 26 -1.317 8.624 -3.395 1.00 0.00 C ATOM 333 CG GLU A 26 -1.581 7.463 -4.339 1.00 0.00 C ATOM 334 CD GLU A 26 -2.899 6.765 -4.054 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.431 6.938 -2.937 1.00 0.00 O ATOM 336 OE2 GLU A 26 -3.396 6.050 -4.947 1.00 0.00 O ATOM 0 H GLU A 26 1.623 8.508 -2.955 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.219 9.887 -4.742 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.205 8.239 -2.381 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.185 9.284 -3.392 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.582 7.828 -5.366 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.768 6.742 -4.258 1.00 0.00 H new ATOM 343 N ARG A 27 -0.889 11.381 -2.568 1.00 0.00 N ATOM 344 CA ARG A 27 -0.820 12.496 -1.628 1.00 0.00 C ATOM 345 C ARG A 27 -1.754 12.270 -0.443 1.00 0.00 C ATOM 346 O ARG A 27 -2.788 11.617 -0.571 1.00 0.00 O ATOM 347 CB ARG A 27 -1.179 13.805 -2.332 1.00 0.00 C ATOM 348 CG ARG A 27 -0.068 14.342 -3.221 1.00 0.00 C ATOM 349 CD ARG A 27 0.758 15.401 -2.507 1.00 0.00 C ATOM 350 NE ARG A 27 0.396 16.753 -2.930 1.00 0.00 N ATOM 351 CZ ARG A 27 0.646 17.249 -4.142 1.00 0.00 C ATOM 352 NH1 ARG A 27 1.257 16.512 -5.063 1.00 0.00 N ATOM 353 NH2 ARG A 27 0.283 18.491 -4.435 1.00 0.00 N ATOM 0 H ARG A 27 -1.777 11.301 -3.063 1.00 0.00 H new ATOM 0 HA ARG A 27 0.202 12.560 -1.254 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.073 13.650 -2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.427 14.555 -1.581 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.580 13.522 -3.530 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.500 14.766 -4.127 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.616 15.307 -1.430 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.816 15.230 -2.705 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.077 17.354 -2.256 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.540 15.556 -4.846 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.443 16.902 -5.987 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.186 19.064 -3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.473 18.873 -5.362 1.00 0.00 H new ATOM 367 N ASN A 28 -1.381 12.816 0.711 1.00 0.00 N ATOM 368 CA ASN A 28 -2.184 12.675 1.919 1.00 0.00 C ATOM 369 C ASN A 28 -2.811 14.009 2.317 1.00 0.00 C ATOM 370 O ASN A 28 -2.714 14.994 1.585 1.00 0.00 O ATOM 371 CB ASN A 28 -1.326 12.132 3.065 1.00 0.00 C ATOM 372 CG ASN A 28 -0.220 13.087 3.472 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.002 14.112 2.827 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.485 12.756 4.546 1.00 0.00 N ATOM 0 H ASN A 28 -0.527 13.360 0.834 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.988 11.968 1.712 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.963 11.932 3.927 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.887 11.181 2.765 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.241 13.361 4.866 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.271 11.897 5.052 1.00 0.00 H new ATOM 381 N GLU A 29 -3.450 14.035 3.482 1.00 0.00 N ATOM 382 CA GLU A 29 -4.091 15.247 3.976 1.00 0.00 C ATOM 383 C GLU A 29 -3.056 16.336 4.240 1.00 0.00 C ATOM 384 O GLU A 29 -3.322 17.522 4.041 1.00 0.00 O ATOM 385 CB GLU A 29 -4.874 14.951 5.256 1.00 0.00 C ATOM 386 CG GLU A 29 -6.317 14.543 5.006 1.00 0.00 C ATOM 387 CD GLU A 29 -7.300 15.655 5.321 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.632 15.836 6.511 1.00 0.00 O ATOM 389 OE2 GLU A 29 -7.739 16.344 4.376 1.00 0.00 O ATOM 0 H GLU A 29 -3.537 13.230 4.102 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.782 15.602 3.211 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.370 14.155 5.804 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.860 15.835 5.893 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.431 14.246 3.963 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.555 13.670 5.614 1.00 0.00 H new ATOM 396 N ASN A 30 -1.873 15.927 4.688 1.00 0.00 N ATOM 397 CA ASN A 30 -0.798 16.869 4.977 1.00 0.00 C ATOM 398 C ASN A 30 -0.221 17.452 3.690 1.00 0.00 C ATOM 399 O ASN A 30 0.269 18.581 3.676 1.00 0.00 O ATOM 400 CB ASN A 30 0.309 16.182 5.780 1.00 0.00 C ATOM 401 CG ASN A 30 -0.028 16.074 7.255 1.00 0.00 C ATOM 402 OD1 ASN A 30 0.072 17.050 7.999 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.431 14.884 7.685 1.00 0.00 N ATOM 0 H ASN A 30 -1.635 14.950 4.859 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.215 17.684 5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.482 15.185 5.376 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.238 16.739 5.662 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.672 14.752 8.667 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.499 14.102 7.033 1.00 0.00 H new ATOM 410 N GLY A 31 -0.282 16.677 2.613 1.00 0.00 N ATOM 411 CA GLY A 31 0.240 17.136 1.339 1.00 0.00 C ATOM 412 C GLY A 31 1.612 16.566 1.020 1.00 0.00 C ATOM 413 O GLY A 31 2.304 17.067 0.134 1.00 0.00 O ATOM 0 H GLY A 31 -0.683 15.739 2.599 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.456 16.859 0.547 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.298 18.224 1.347 1.00 0.00 H new ATOM 417 N HIS A 32 2.007 15.515 1.735 1.00 0.00 N ATOM 418 CA HIS A 32 3.301 14.883 1.511 1.00 0.00 C ATOM 419 C HIS A 32 3.139 13.612 0.685 1.00 0.00 C ATOM 420 O HIS A 32 2.060 13.019 0.649 1.00 0.00 O ATOM 421 CB HIS A 32 3.971 14.557 2.847 1.00 0.00 C ATOM 422 CG HIS A 32 5.465 14.494 2.767 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.168 13.309 2.724 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.392 15.481 2.722 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.462 13.569 2.657 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.624 14.878 2.655 1.00 0.00 N ATOM 0 H HIS A 32 1.449 15.085 2.473 1.00 0.00 H new ATOM 0 HA HIS A 32 3.933 15.580 0.960 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.686 15.311 3.581 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.594 13.601 3.210 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.198 16.543 2.736 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.252 12.834 2.612 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.520 15.364 2.611 1.00 0.00 H new ATOM 435 N THR A 33 4.213 13.197 0.021 1.00 0.00 N ATOM 436 CA THR A 33 4.174 11.996 -0.803 1.00 0.00 C ATOM 437 C THR A 33 4.004 10.749 0.056 1.00 0.00 C ATOM 438 O THR A 33 4.724 10.552 1.035 1.00 0.00 O ATOM 439 CB THR A 33 5.447 11.876 -1.642 1.00 0.00 C ATOM 440 OG1 THR A 33 5.659 13.051 -2.404 1.00 0.00 O ATOM 441 CG2 THR A 33 5.415 10.704 -2.600 1.00 0.00 C ATOM 0 H THR A 33 5.116 13.672 0.037 1.00 0.00 H new ATOM 0 HA THR A 33 3.316 12.079 -1.470 1.00 0.00 H new ATOM 0 HB THR A 33 6.256 11.722 -0.927 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.479 12.955 -2.932 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.345 10.672 -3.167 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.301 9.777 -2.038 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.576 10.818 -3.286 1.00 0.00 H new ATOM 449 N VAL A 34 3.047 9.911 -0.322 1.00 0.00 N ATOM 450 CA VAL A 34 2.775 8.678 0.403 1.00 0.00 C ATOM 451 C VAL A 34 2.564 7.520 -0.560 1.00 0.00 C ATOM 452 O VAL A 34 2.537 7.707 -1.774 1.00 0.00 O ATOM 453 CB VAL A 34 1.532 8.820 1.303 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.781 9.840 2.402 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.315 9.205 0.476 1.00 0.00 C ATOM 0 H VAL A 34 2.444 10.065 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 34 3.643 8.475 1.030 1.00 0.00 H new ATOM 0 HB VAL A 34 1.335 7.856 1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.892 9.926 3.027 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.624 9.518 3.013 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.006 10.809 1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.553 9.301 1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.500 10.156 -0.023 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.124 8.434 -0.271 1.00 0.00 H new ATOM 465 N TYR A 35 2.421 6.322 -0.012 1.00 0.00 N ATOM 466 CA TYR A 35 2.213 5.129 -0.826 1.00 0.00 C ATOM 467 C TYR A 35 0.901 4.445 -0.454 1.00 0.00 C ATOM 468 O TYR A 35 0.671 4.121 0.710 1.00 0.00 O ATOM 469 CB TYR A 35 3.381 4.157 -0.655 1.00 0.00 C ATOM 470 CG TYR A 35 4.739 4.823 -0.671 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.113 5.655 -1.718 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.647 4.618 0.360 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.353 6.266 -1.737 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.889 5.223 0.349 1.00 0.00 C ATOM 475 CZ TYR A 35 7.237 6.046 -0.702 1.00 0.00 C ATOM 476 OH TYR A 35 8.473 6.651 -0.717 1.00 0.00 O ATOM 0 H TYR A 35 2.445 6.148 0.993 1.00 0.00 H new ATOM 0 HA TYR A 35 2.160 5.434 -1.871 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.261 3.622 0.287 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.342 3.414 -1.451 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.424 5.828 -2.531 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.377 3.975 1.184 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.628 6.912 -2.558 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.583 5.053 1.158 1.00 0.00 H new ATOM 0 HH TYR A 35 8.973 6.393 0.085 1.00 0.00 H new ATOM 486 N TYR A 36 0.039 4.236 -1.446 1.00 0.00 N ATOM 487 CA TYR A 36 -1.254 3.598 -1.213 1.00 0.00 C ATOM 488 C TYR A 36 -1.442 2.373 -2.104 1.00 0.00 C ATOM 489 O TYR A 36 -0.696 2.167 -3.060 1.00 0.00 O ATOM 490 CB TYR A 36 -2.389 4.596 -1.457 1.00 0.00 C ATOM 491 CG TYR A 36 -2.813 5.347 -0.215 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.914 6.152 0.474 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.113 5.254 0.266 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.298 6.840 1.609 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.504 5.941 1.400 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.593 6.732 2.067 1.00 0.00 C ATOM 497 OH TYR A 36 -3.979 7.418 3.196 1.00 0.00 O ATOM 0 H TYR A 36 0.212 4.498 -2.416 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.278 3.269 -0.174 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.074 5.313 -2.215 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.250 4.063 -1.861 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.899 6.241 0.117 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.829 4.635 -0.254 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.586 7.459 2.135 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.518 5.858 1.762 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.923 7.235 3.383 1.00 0.00 H new ATOM 507 N CYS A 37 -2.443 1.565 -1.774 1.00 0.00 N ATOM 508 CA CYS A 37 -2.737 0.352 -2.537 1.00 0.00 C ATOM 509 C CYS A 37 -3.901 0.584 -3.494 1.00 0.00 C ATOM 510 O CYS A 37 -4.933 1.134 -3.112 1.00 0.00 O ATOM 511 CB CYS A 37 -3.071 -0.808 -1.592 1.00 0.00 C ATOM 512 SG CYS A 37 -1.609 -1.610 -0.858 1.00 0.00 S ATOM 0 H CYS A 37 -3.067 1.726 -0.983 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.850 0.097 -3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.710 -0.438 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.646 -1.555 -2.139 1.00 0.00 H new ATOM 517 N ARG A 38 -3.719 0.167 -4.743 1.00 0.00 N ATOM 518 CA ARG A 38 -4.746 0.334 -5.761 1.00 0.00 C ATOM 519 C ARG A 38 -4.991 -0.975 -6.502 1.00 0.00 C ATOM 520 O ARG A 38 -4.062 -1.587 -7.028 1.00 0.00 O ATOM 521 CB ARG A 38 -4.338 1.424 -6.753 1.00 0.00 C ATOM 522 CG ARG A 38 -4.164 2.791 -6.113 1.00 0.00 C ATOM 523 CD ARG A 38 -5.506 3.442 -5.819 1.00 0.00 C ATOM 524 NE ARG A 38 -5.466 4.890 -6.014 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.488 5.707 -5.759 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.639 5.230 -5.299 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.358 7.012 -5.966 1.00 0.00 N ATOM 0 H ARG A 38 -2.869 -0.289 -5.073 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.670 0.631 -5.265 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.404 1.135 -7.234 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.092 1.492 -7.537 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.596 2.691 -5.188 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.584 3.433 -6.776 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.268 3.010 -6.467 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.798 3.222 -4.792 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.602 5.301 -6.367 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.748 4.229 -5.137 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.414 5.865 -5.107 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.478 7.387 -6.319 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.138 7.639 -5.772 1.00 0.00 H new ATOM 541 N ALA A 39 -6.248 -1.398 -6.536 1.00 0.00 N ATOM 542 CA ALA A 39 -6.617 -2.635 -7.211 1.00 0.00 C ATOM 543 C ALA A 39 -6.407 -2.522 -8.716 1.00 0.00 C ATOM 544 O ALA A 39 -7.112 -1.711 -9.352 1.00 0.00 O ATOM 545 CB ALA A 39 -8.064 -2.992 -6.903 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.539 -3.247 -9.248 1.00 0.00 O ATOM 0 H ALA A 39 -7.028 -0.903 -6.104 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.971 -3.430 -6.839 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.327 -3.918 -7.414 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.185 -3.123 -5.828 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.718 -2.190 -7.247 1.00 0.00 H new TER 552 ALA A 39