USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 309 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 5 HIS :FLIP no HD1:sc= -0.552 F(o=-2.1!,f=-0.56) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -142:sc=-0.00884 (180deg=0) USER MOD Set 2.1: A 23 TYR OH : rot 38:sc= 0.77 USER MOD Set 2.2: A 32 TYR OH : rot 15:sc= 0.695 USER MOD Single : A 1 CYS N :NH3+ 150:sc= 1.04 (180deg=0.0768) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0064 USER MOD Single : A 11 GLN : amide:sc= -3.42 K(o=-3.4,f=-4.1!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.717 K(o=0.72,f=-0.58) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.749 USER MOD Single : A 40 MET CE :methyl -159:sc= -0.0108 (180deg=-0.496) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 44 SER OG : rot 46:sc= 0.208 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.396 -4.131 3.553 1.00 0.00 N ATOM 2 CA CYS A 1 -11.012 -3.609 3.392 1.00 0.00 C ATOM 3 C CYS A 1 -10.730 -3.253 1.935 1.00 0.00 C ATOM 4 O CYS A 1 -11.649 -3.135 1.124 1.00 0.00 O ATOM 5 CB CYS A 1 -9.997 -4.661 3.878 1.00 0.00 C ATOM 6 SG CYS A 1 -10.714 -6.147 4.660 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.423 -4.806 4.343 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.044 -3.342 3.750 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.690 -4.610 2.678 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.914 -2.704 3.992 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.392 -4.976 3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.323 -4.187 4.591 1.00 0.00 H new ATOM 11 N VAL A 2 -9.452 -3.087 1.609 1.00 0.00 N ATOM 12 CA VAL A 2 -9.043 -2.748 0.251 1.00 0.00 C ATOM 13 C VAL A 2 -8.639 -3.992 -0.520 1.00 0.00 C ATOM 14 O VAL A 2 -8.444 -5.060 0.062 1.00 0.00 O ATOM 15 CB VAL A 2 -7.869 -1.747 0.237 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.831 -0.985 -1.079 1.00 0.00 C ATOM 17 CG2 VAL A 2 -7.964 -0.784 1.412 1.00 0.00 C ATOM 0 H VAL A 2 -8.680 -3.182 2.269 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.905 -2.283 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.941 -2.310 0.335 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.996 -0.284 -1.070 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.706 -1.688 -1.903 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.764 -0.437 -1.209 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.126 -0.088 1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.900 -0.228 1.352 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.935 -1.345 2.346 1.00 0.00 H new ATOM 27 N ARG A 3 -8.521 -3.850 -1.831 1.00 0.00 N ATOM 28 CA ARG A 3 -8.147 -4.967 -2.675 1.00 0.00 C ATOM 29 C ARG A 3 -6.642 -5.207 -2.623 1.00 0.00 C ATOM 30 O ARG A 3 -5.954 -4.704 -1.735 1.00 0.00 O ATOM 31 CB ARG A 3 -8.596 -4.721 -4.118 1.00 0.00 C ATOM 32 CG ARG A 3 -10.004 -4.153 -4.228 1.00 0.00 C ATOM 33 CD ARG A 3 -10.866 -4.977 -5.170 1.00 0.00 C ATOM 34 NE ARG A 3 -12.161 -4.346 -5.420 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.343 -3.340 -6.272 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.320 -2.848 -6.958 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.553 -2.825 -6.439 1.00 0.00 N ATOM 0 H ARG A 3 -8.679 -2.974 -2.329 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.649 -5.859 -2.300 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.897 -4.034 -4.595 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.547 -5.660 -4.670 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.465 -4.127 -3.241 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.955 -3.124 -4.584 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.341 -5.114 -6.115 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.022 -5.969 -4.745 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.972 -4.697 -4.912 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.387 -3.241 -6.834 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.466 -2.077 -7.609 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.344 -3.200 -5.915 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.693 -2.054 -7.092 1.00 0.00 H new ATOM 51 N LEU A 4 -6.135 -5.980 -3.577 1.00 0.00 N ATOM 52 CA LEU A 4 -4.718 -6.292 -3.637 1.00 0.00 C ATOM 53 C LEU A 4 -3.899 -5.060 -3.998 1.00 0.00 C ATOM 54 O LEU A 4 -2.755 -4.914 -3.568 1.00 0.00 O ATOM 55 CB LEU A 4 -4.477 -7.394 -4.665 1.00 0.00 C ATOM 56 CG LEU A 4 -3.054 -7.937 -4.685 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.940 -9.173 -3.804 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.616 -8.248 -6.107 1.00 0.00 C ATOM 0 H LEU A 4 -6.690 -6.402 -4.321 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.401 -6.634 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.164 -8.217 -4.465 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.720 -7.009 -5.656 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.390 -7.170 -4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.916 -9.546 -3.831 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.205 -8.915 -2.779 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.617 -9.945 -4.170 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.597 -8.634 -6.098 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.283 -8.994 -6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.654 -7.338 -6.706 1.00 0.00 H new ATOM 70 N HIS A 5 -4.492 -4.175 -4.789 1.00 0.00 N ATOM 71 CA HIS A 5 -3.822 -2.958 -5.205 1.00 0.00 C ATOM 72 C HIS A 5 -4.829 -1.869 -5.567 1.00 0.00 C ATOM 73 O HIS A 5 -4.999 -1.530 -6.737 1.00 0.00 O ATOM 74 CB HIS A 5 -2.897 -3.234 -6.388 1.00 0.00 C ATOM 75 CG HIS A 5 -1.591 -3.853 -5.996 1.00 0.00 C ATOM 76 ND1 HIS A 5 -1.129 -5.116 -6.143 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -0.582 -3.149 -5.370 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 0.136 -5.153 -5.610 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 0.443 -3.954 -5.150 1.00 0.00 N flip ATOM 0 H HIS A 5 -5.438 -4.281 -5.154 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.225 -2.603 -4.365 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -3.406 -3.894 -7.090 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -2.703 -2.299 -6.913 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.624 -2.104 -5.102 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.776 -6.022 -5.573 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.321 -3.693 -4.701 1.00 0.00 H new ATOM 88 N GLU A 6 -5.494 -1.326 -4.552 1.00 0.00 N ATOM 89 CA GLU A 6 -6.482 -0.275 -4.762 1.00 0.00 C ATOM 90 C GLU A 6 -6.386 0.789 -3.672 1.00 0.00 C ATOM 91 O GLU A 6 -5.840 0.542 -2.597 1.00 0.00 O ATOM 92 CB GLU A 6 -7.891 -0.869 -4.790 1.00 0.00 C ATOM 93 CG GLU A 6 -8.974 0.150 -5.105 1.00 0.00 C ATOM 94 CD GLU A 6 -8.764 0.830 -6.443 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.316 0.150 -7.391 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.047 2.041 -6.544 1.00 0.00 O ATOM 0 H GLU A 6 -5.366 -1.597 -3.577 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.275 0.197 -5.723 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.926 -1.666 -5.533 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.103 -1.326 -3.823 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.945 -0.345 -5.102 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.998 0.904 -4.318 1.00 0.00 H new ATOM 103 N SER A 7 -6.924 1.970 -3.957 1.00 0.00 N ATOM 104 CA SER A 7 -6.905 3.071 -3.001 1.00 0.00 C ATOM 105 C SER A 7 -7.961 2.866 -1.920 1.00 0.00 C ATOM 106 O SER A 7 -8.988 2.231 -2.156 1.00 0.00 O ATOM 107 CB SER A 7 -7.138 4.403 -3.718 1.00 0.00 C ATOM 108 OG SER A 7 -7.558 5.407 -2.811 1.00 0.00 O ATOM 0 H SER A 7 -7.379 2.189 -4.843 1.00 0.00 H new ATOM 0 HA SER A 7 -5.924 3.093 -2.526 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.219 4.718 -4.213 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.891 4.274 -4.495 1.00 0.00 H new ATOM 0 HG SER A 7 -7.698 6.247 -3.295 1.00 0.00 H new ATOM 114 N CYS A 8 -7.699 3.407 -0.735 1.00 0.00 N ATOM 115 CA CYS A 8 -8.629 3.281 0.382 1.00 0.00 C ATOM 116 C CYS A 8 -9.276 4.618 0.706 1.00 0.00 C ATOM 117 O CYS A 8 -10.479 4.693 0.954 1.00 0.00 O ATOM 118 CB CYS A 8 -7.911 2.736 1.619 1.00 0.00 C ATOM 119 SG CYS A 8 -6.282 3.489 1.933 1.00 0.00 S ATOM 0 H CYS A 8 -6.853 3.936 -0.523 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.411 2.581 0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.545 2.893 2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.785 1.659 1.507 1.00 0.00 H new ATOM 124 N LEU A 9 -8.459 5.664 0.701 1.00 0.00 N ATOM 125 CA LEU A 9 -8.915 7.029 0.989 1.00 0.00 C ATOM 126 C LEU A 9 -8.753 7.352 2.472 1.00 0.00 C ATOM 127 O LEU A 9 -9.379 6.724 3.325 1.00 0.00 O ATOM 128 CB LEU A 9 -10.374 7.236 0.564 1.00 0.00 C ATOM 129 CG LEU A 9 -10.754 8.678 0.228 1.00 0.00 C ATOM 130 CD1 LEU A 9 -9.905 9.199 -0.923 1.00 0.00 C ATOM 131 CD2 LEU A 9 -12.234 8.774 -0.112 1.00 0.00 C ATOM 0 H LEU A 9 -7.462 5.596 0.498 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.292 7.709 0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.574 6.612 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.023 6.883 1.365 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.562 9.298 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.189 10.227 -1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.852 9.167 -0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.065 8.577 -1.804 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.487 9.808 -0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.451 8.141 -0.972 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.826 8.442 0.741 1.00 0.00 H new ATOM 143 N GLY A 10 -7.912 8.337 2.769 1.00 0.00 N ATOM 144 CA GLY A 10 -7.686 8.727 4.151 1.00 0.00 C ATOM 145 C GLY A 10 -7.102 7.608 4.992 1.00 0.00 C ATOM 146 O GLY A 10 -7.151 7.660 6.221 1.00 0.00 O ATOM 0 H GLY A 10 -7.383 8.872 2.080 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.012 9.583 4.176 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.629 9.051 4.591 1.00 0.00 H new ATOM 150 N GLN A 11 -6.549 6.591 4.330 1.00 0.00 N ATOM 151 CA GLN A 11 -5.947 5.448 5.018 1.00 0.00 C ATOM 152 C GLN A 11 -6.854 4.913 6.126 1.00 0.00 C ATOM 153 O GLN A 11 -6.376 4.343 7.106 1.00 0.00 O ATOM 154 CB GLN A 11 -4.574 5.824 5.587 1.00 0.00 C ATOM 155 CG GLN A 11 -4.627 6.774 6.776 1.00 0.00 C ATOM 156 CD GLN A 11 -4.491 8.226 6.365 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.788 8.550 5.408 1.00 0.00 O ATOM 158 NE2 GLN A 11 -5.166 9.112 7.091 1.00 0.00 N ATOM 0 H GLN A 11 -6.506 6.536 3.312 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.819 4.654 4.283 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.056 4.913 5.888 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.979 6.282 4.797 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.570 6.636 7.305 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.829 6.521 7.475 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.737 8.799 7.876 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.113 10.105 6.863 1.00 0.00 H new ATOM 167 N GLN A 12 -8.160 5.095 5.962 1.00 0.00 N ATOM 168 CA GLN A 12 -9.125 4.625 6.948 1.00 0.00 C ATOM 169 C GLN A 12 -9.593 3.203 6.634 1.00 0.00 C ATOM 170 O GLN A 12 -10.514 2.692 7.273 1.00 0.00 O ATOM 171 CB GLN A 12 -10.332 5.566 7.012 1.00 0.00 C ATOM 172 CG GLN A 12 -10.682 6.229 5.689 1.00 0.00 C ATOM 173 CD GLN A 12 -12.059 6.864 5.701 1.00 0.00 C ATOM 174 OE1 GLN A 12 -13.072 6.171 5.791 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.102 8.187 5.610 1.00 0.00 N ATOM 0 H GLN A 12 -8.574 5.564 5.156 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.627 4.617 7.917 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.197 5.004 7.363 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.134 6.341 7.752 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.937 6.991 5.460 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.635 5.487 4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.236 8.722 5.537 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.001 8.669 5.613 1.00 0.00 H new ATOM 184 N VAL A 13 -8.959 2.568 5.651 1.00 0.00 N ATOM 185 CA VAL A 13 -9.319 1.210 5.263 1.00 0.00 C ATOM 186 C VAL A 13 -8.082 0.399 4.882 1.00 0.00 C ATOM 187 O VAL A 13 -7.577 0.517 3.766 1.00 0.00 O ATOM 188 CB VAL A 13 -10.298 1.208 4.073 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.815 -0.197 3.806 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.451 2.168 4.329 1.00 0.00 C ATOM 0 H VAL A 13 -8.195 2.973 5.110 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.801 0.753 6.127 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.762 1.546 3.186 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.505 -0.177 2.962 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.977 -0.855 3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.334 -0.568 4.690 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.132 2.153 3.478 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.986 1.862 5.228 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.061 3.177 4.464 1.00 0.00 H new ATOM 200 N PRO A 14 -7.575 -0.439 5.804 1.00 0.00 N ATOM 201 CA PRO A 14 -6.394 -1.267 5.543 1.00 0.00 C ATOM 202 C PRO A 14 -6.670 -2.344 4.502 1.00 0.00 C ATOM 203 O PRO A 14 -7.823 -2.687 4.241 1.00 0.00 O ATOM 204 CB PRO A 14 -6.086 -1.902 6.902 1.00 0.00 C ATOM 205 CG PRO A 14 -7.382 -1.877 7.638 1.00 0.00 C ATOM 206 CD PRO A 14 -8.110 -0.650 7.163 1.00 0.00 C ATOM 0 HA PRO A 14 -5.567 -0.681 5.141 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.716 -2.921 6.788 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.318 -1.342 7.435 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.962 -2.777 7.435 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.218 -1.840 8.715 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.189 -0.803 7.151 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -7.917 0.207 7.808 1.00 0.00 H new ATOM 214 N CYS A 15 -5.607 -2.872 3.907 1.00 0.00 N ATOM 215 CA CYS A 15 -5.743 -3.910 2.889 1.00 0.00 C ATOM 216 C CYS A 15 -6.355 -5.180 3.471 1.00 0.00 C ATOM 217 O CYS A 15 -5.997 -5.610 4.566 1.00 0.00 O ATOM 218 CB CYS A 15 -4.384 -4.231 2.267 1.00 0.00 C ATOM 219 SG CYS A 15 -4.487 -5.175 0.713 1.00 0.00 S ATOM 0 H CYS A 15 -4.645 -2.601 4.110 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.411 -3.529 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.852 -3.298 2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.791 -4.797 2.986 1.00 0.00 H new ATOM 224 N CYS A 16 -7.272 -5.777 2.719 1.00 0.00 N ATOM 225 CA CYS A 16 -7.934 -7.007 3.141 1.00 0.00 C ATOM 226 C CYS A 16 -6.983 -8.205 3.071 1.00 0.00 C ATOM 227 O CYS A 16 -7.333 -9.307 3.494 1.00 0.00 O ATOM 228 CB CYS A 16 -9.160 -7.268 2.265 1.00 0.00 C ATOM 229 SG CYS A 16 -10.712 -7.546 3.186 1.00 0.00 S ATOM 0 H CYS A 16 -7.576 -5.428 1.810 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.246 -6.881 4.178 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.298 -6.419 1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.964 -8.139 1.640 1.00 0.00 H new ATOM 234 N ASP A 17 -5.786 -7.991 2.524 1.00 0.00 N ATOM 235 CA ASP A 17 -4.805 -9.064 2.392 1.00 0.00 C ATOM 236 C ASP A 17 -3.933 -9.187 3.642 1.00 0.00 C ATOM 237 O ASP A 17 -3.561 -8.184 4.256 1.00 0.00 O ATOM 238 CB ASP A 17 -3.923 -8.822 1.166 1.00 0.00 C ATOM 239 CG ASP A 17 -4.486 -9.467 -0.086 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.700 -9.316 -0.337 1.00 0.00 O ATOM 241 OD2 ASP A 17 -3.713 -10.122 -0.814 1.00 0.00 O ATOM 0 H ASP A 17 -5.475 -7.088 2.167 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.351 -9.999 2.270 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.818 -7.749 1.003 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.924 -9.215 1.357 1.00 0.00 H new ATOM 246 N PRO A 18 -3.582 -10.428 4.029 1.00 0.00 N ATOM 247 CA PRO A 18 -2.742 -10.681 5.202 1.00 0.00 C ATOM 248 C PRO A 18 -1.417 -9.935 5.124 1.00 0.00 C ATOM 249 O PRO A 18 -0.753 -9.935 4.088 1.00 0.00 O ATOM 250 CB PRO A 18 -2.506 -12.200 5.171 1.00 0.00 C ATOM 251 CG PRO A 18 -2.897 -12.632 3.799 1.00 0.00 C ATOM 252 CD PRO A 18 -3.962 -11.676 3.352 1.00 0.00 C ATOM 0 HA PRO A 18 -3.217 -10.338 6.121 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.463 -12.440 5.376 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.105 -12.706 5.928 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.042 -12.607 3.124 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.269 -13.656 3.804 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.974 -11.561 2.268 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.956 -12.010 3.648 1.00 0.00 H new ATOM 260 N CYS A 19 -1.043 -9.288 6.223 1.00 0.00 N ATOM 261 CA CYS A 19 0.198 -8.526 6.274 1.00 0.00 C ATOM 262 C CYS A 19 0.173 -7.362 5.282 1.00 0.00 C ATOM 263 O CYS A 19 1.208 -6.766 4.984 1.00 0.00 O ATOM 264 CB CYS A 19 1.395 -9.437 5.980 1.00 0.00 C ATOM 265 SG CYS A 19 3.018 -8.635 6.201 1.00 0.00 S ATOM 0 H CYS A 19 -1.581 -9.277 7.089 1.00 0.00 H new ATOM 0 HA CYS A 19 0.298 -8.117 7.279 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.342 -10.309 6.631 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.318 -9.799 4.955 1.00 0.00 H new ATOM 270 N ALA A 20 -1.015 -7.036 4.772 1.00 0.00 N ATOM 271 CA ALA A 20 -1.158 -5.940 3.821 1.00 0.00 C ATOM 272 C ALA A 20 -1.853 -4.746 4.465 1.00 0.00 C ATOM 273 O ALA A 20 -2.868 -4.897 5.143 1.00 0.00 O ATOM 274 CB ALA A 20 -1.925 -6.404 2.592 1.00 0.00 C ATOM 0 H ALA A 20 -1.886 -7.514 5.002 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.161 -5.624 3.513 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.024 -5.575 1.891 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.386 -7.222 2.114 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.916 -6.748 2.890 1.00 0.00 H new ATOM 280 N THR A 21 -1.297 -3.559 4.250 1.00 0.00 N ATOM 281 CA THR A 21 -1.863 -2.337 4.811 1.00 0.00 C ATOM 282 C THR A 21 -1.859 -1.216 3.778 1.00 0.00 C ATOM 283 O THR A 21 -0.977 -1.152 2.923 1.00 0.00 O ATOM 284 CB THR A 21 -1.076 -1.909 6.050 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.689 -0.794 6.673 1.00 0.00 O ATOM 286 CG2 THR A 21 0.360 -1.534 5.748 1.00 0.00 C ATOM 0 H THR A 21 -0.455 -3.417 3.692 1.00 0.00 H new ATOM 0 HA THR A 21 -2.895 -2.540 5.098 1.00 0.00 H new ATOM 0 HB THR A 21 -1.077 -2.779 6.707 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.172 -0.536 7.465 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.861 -1.240 6.670 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.875 -2.390 5.312 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.378 -0.702 5.044 1.00 0.00 H new ATOM 294 N CYS A 22 -2.849 -0.333 3.860 1.00 0.00 N ATOM 295 CA CYS A 22 -2.953 0.785 2.929 1.00 0.00 C ATOM 296 C CYS A 22 -1.893 1.842 3.226 1.00 0.00 C ATOM 297 O CYS A 22 -1.927 2.489 4.273 1.00 0.00 O ATOM 298 CB CYS A 22 -4.347 1.409 3.002 1.00 0.00 C ATOM 299 SG CYS A 22 -4.967 2.034 1.407 1.00 0.00 S ATOM 0 H CYS A 22 -3.590 -0.370 4.560 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.786 0.403 1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.046 0.666 3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.329 2.230 3.719 1.00 0.00 H new ATOM 304 N TYR A 23 -0.955 2.014 2.300 1.00 0.00 N ATOM 305 CA TYR A 23 0.109 2.998 2.468 1.00 0.00 C ATOM 306 C TYR A 23 -0.021 4.120 1.440 1.00 0.00 C ATOM 307 O TYR A 23 -0.556 3.917 0.350 1.00 0.00 O ATOM 308 CB TYR A 23 1.484 2.320 2.363 1.00 0.00 C ATOM 309 CG TYR A 23 2.097 2.342 0.975 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.345 2.005 -0.142 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.426 2.698 0.790 1.00 0.00 C ATOM 312 CE1 TYR A 23 1.902 2.022 -1.407 1.00 0.00 C ATOM 313 CE2 TYR A 23 3.990 2.719 -0.472 1.00 0.00 C ATOM 314 CZ TYR A 23 3.223 2.380 -1.567 1.00 0.00 C ATOM 315 OH TYR A 23 3.781 2.398 -2.824 1.00 0.00 O ATOM 0 H TYR A 23 -0.910 1.487 1.428 1.00 0.00 H new ATOM 0 HA TYR A 23 0.016 3.439 3.460 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.169 2.809 3.056 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.389 1.284 2.687 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.309 1.725 -0.021 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.029 2.963 1.646 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.304 1.756 -2.266 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.025 2.999 -0.600 1.00 0.00 H new ATOM 0 HH TYR A 23 3.122 2.727 -3.470 1.00 0.00 H new ATOM 325 N CYS A 24 0.472 5.302 1.799 1.00 0.00 N ATOM 326 CA CYS A 24 0.409 6.457 0.910 1.00 0.00 C ATOM 327 C CYS A 24 1.777 6.764 0.310 1.00 0.00 C ATOM 328 O CYS A 24 2.792 6.725 1.005 1.00 0.00 O ATOM 329 CB CYS A 24 -0.114 7.679 1.666 1.00 0.00 C ATOM 330 SG CYS A 24 -1.605 7.356 2.662 1.00 0.00 S ATOM 0 H CYS A 24 0.919 5.485 2.698 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.276 6.218 0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.673 8.052 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.334 8.470 0.949 1.00 0.00 H new ATOM 335 N ARG A 25 1.795 7.075 -0.983 1.00 0.00 N ATOM 336 CA ARG A 25 3.040 7.393 -1.670 1.00 0.00 C ATOM 337 C ARG A 25 3.564 8.767 -1.263 1.00 0.00 C ATOM 338 O ARG A 25 4.702 9.125 -1.565 1.00 0.00 O ATOM 339 CB ARG A 25 2.847 7.329 -3.182 1.00 0.00 C ATOM 340 CG ARG A 25 3.740 6.307 -3.867 1.00 0.00 C ATOM 341 CD ARG A 25 5.179 6.791 -3.947 1.00 0.00 C ATOM 342 NE ARG A 25 5.892 6.204 -5.079 1.00 0.00 N ATOM 343 CZ ARG A 25 6.401 4.974 -5.078 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.278 4.198 -4.008 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.033 4.517 -6.150 1.00 0.00 N ATOM 0 H ARG A 25 0.964 7.113 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 25 3.781 6.649 -1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.805 7.091 -3.397 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.043 8.313 -3.607 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.702 5.364 -3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.365 6.109 -4.871 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.192 7.877 -4.035 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.698 6.540 -3.022 1.00 0.00 H new ATOM 0 HE ARG A 25 6.007 6.770 -5.920 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.791 4.543 -3.181 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.670 3.256 -4.013 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.129 5.108 -6.976 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.423 3.574 -6.149 1.00 0.00 H new ATOM 359 N PHE A 26 2.727 9.525 -0.570 1.00 0.00 N ATOM 360 CA PHE A 26 3.093 10.854 -0.109 1.00 0.00 C ATOM 361 C PHE A 26 2.434 11.134 1.239 1.00 0.00 C ATOM 362 O PHE A 26 2.094 10.205 1.973 1.00 0.00 O ATOM 363 CB PHE A 26 2.677 11.905 -1.144 1.00 0.00 C ATOM 364 CG PHE A 26 3.767 12.884 -1.482 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.604 13.379 -0.495 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.953 13.306 -2.789 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.606 14.279 -0.806 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.955 14.206 -3.104 1.00 0.00 C ATOM 369 CZ PHE A 26 5.781 14.692 -2.111 1.00 0.00 C ATOM 0 H PHE A 26 1.782 9.238 -0.313 1.00 0.00 H new ATOM 0 HA PHE A 26 4.175 10.905 0.015 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.360 11.399 -2.056 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.813 12.452 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.472 13.058 0.528 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.309 12.928 -3.569 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.252 14.659 -0.028 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.091 14.528 -4.126 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.564 15.395 -2.355 1.00 0.00 H new ATOM 379 N PHE A 27 2.245 12.407 1.562 1.00 0.00 N ATOM 380 CA PHE A 27 1.622 12.793 2.807 1.00 0.00 C ATOM 381 C PHE A 27 0.245 12.148 2.935 1.00 0.00 C ATOM 382 O PHE A 27 0.019 11.302 3.800 1.00 0.00 O ATOM 383 CB PHE A 27 1.502 14.318 2.886 1.00 0.00 C ATOM 384 CG PHE A 27 2.059 15.063 1.703 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.290 15.265 0.569 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.353 15.560 1.728 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.799 15.949 -0.518 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.867 16.245 0.643 1.00 0.00 C ATOM 389 CZ PHE A 27 3.090 16.439 -0.482 1.00 0.00 C ATOM 0 H PHE A 27 2.519 13.190 0.969 1.00 0.00 H new ATOM 0 HA PHE A 27 2.245 12.446 3.631 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.450 14.579 2.998 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.013 14.661 3.786 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.280 14.883 0.534 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.966 15.410 2.605 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.188 16.101 -1.395 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.876 16.628 0.675 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.491 16.972 -1.331 1.00 0.00 H new ATOM 399 N ASN A 28 -0.670 12.552 2.060 1.00 0.00 N ATOM 400 CA ASN A 28 -2.024 12.016 2.062 1.00 0.00 C ATOM 401 C ASN A 28 -2.666 12.167 0.686 1.00 0.00 C ATOM 402 O ASN A 28 -3.408 13.119 0.442 1.00 0.00 O ATOM 403 CB ASN A 28 -2.878 12.719 3.120 1.00 0.00 C ATOM 404 CG ASN A 28 -2.603 14.210 3.195 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.928 14.682 4.110 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.126 14.959 2.232 1.00 0.00 N ATOM 0 H ASN A 28 -0.496 13.252 1.338 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.968 10.955 2.305 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.933 12.559 2.896 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.687 12.268 4.094 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.975 15.968 2.231 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.679 14.526 1.493 1.00 0.00 H new ATOM 413 N ALA A 29 -2.378 11.230 -0.213 1.00 0.00 N ATOM 414 CA ALA A 29 -2.934 11.281 -1.562 1.00 0.00 C ATOM 415 C ALA A 29 -3.076 9.887 -2.166 1.00 0.00 C ATOM 416 O ALA A 29 -4.175 9.337 -2.225 1.00 0.00 O ATOM 417 CB ALA A 29 -2.070 12.159 -2.454 1.00 0.00 C ATOM 0 H ALA A 29 -1.768 10.432 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.932 11.714 -1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.495 12.189 -3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.034 13.169 -2.045 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.061 11.750 -2.500 1.00 0.00 H new ATOM 423 N PHE A 30 -1.961 9.323 -2.619 1.00 0.00 N ATOM 424 CA PHE A 30 -1.971 7.996 -3.226 1.00 0.00 C ATOM 425 C PHE A 30 -1.899 6.906 -2.162 1.00 0.00 C ATOM 426 O PHE A 30 -0.873 6.243 -2.005 1.00 0.00 O ATOM 427 CB PHE A 30 -0.801 7.851 -4.203 1.00 0.00 C ATOM 428 CG PHE A 30 -1.108 8.354 -5.585 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.680 9.603 -5.771 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.826 7.579 -6.697 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.963 10.068 -7.041 1.00 0.00 C ATOM 432 CE2 PHE A 30 -1.106 8.037 -7.969 1.00 0.00 C ATOM 433 CZ PHE A 30 -1.676 9.285 -8.141 1.00 0.00 C ATOM 0 H PHE A 30 -1.041 9.762 -2.578 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.908 7.882 -3.771 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.059 8.393 -3.810 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.516 6.801 -4.262 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.907 10.219 -4.914 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.381 6.603 -6.568 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.408 11.043 -7.173 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.880 7.422 -8.828 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.896 9.647 -9.135 1.00 0.00 H new ATOM 443 N CYS A 31 -2.995 6.725 -1.432 1.00 0.00 N ATOM 444 CA CYS A 31 -3.060 5.716 -0.382 1.00 0.00 C ATOM 445 C CYS A 31 -3.768 4.458 -0.874 1.00 0.00 C ATOM 446 O CYS A 31 -4.987 4.449 -1.049 1.00 0.00 O ATOM 447 CB CYS A 31 -3.782 6.273 0.846 1.00 0.00 C ATOM 448 SG CYS A 31 -3.133 7.872 1.428 1.00 0.00 S ATOM 0 H CYS A 31 -3.852 7.266 -1.549 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.039 5.451 -0.107 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.840 6.386 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.711 5.547 1.656 1.00 0.00 H new ATOM 453 N TYR A 32 -2.999 3.394 -1.092 1.00 0.00 N ATOM 454 CA TYR A 32 -3.560 2.133 -1.561 1.00 0.00 C ATOM 455 C TYR A 32 -2.959 0.948 -0.810 1.00 0.00 C ATOM 456 O TYR A 32 -2.016 1.105 -0.033 1.00 0.00 O ATOM 457 CB TYR A 32 -3.337 1.969 -3.067 1.00 0.00 C ATOM 458 CG TYR A 32 -1.942 2.328 -3.527 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.480 3.637 -3.454 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.089 1.359 -4.039 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.208 3.969 -3.878 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.185 1.684 -4.465 1.00 0.00 C ATOM 463 CZ TYR A 32 0.620 2.990 -4.383 1.00 0.00 C ATOM 464 OH TYR A 32 1.888 3.317 -4.806 1.00 0.00 O ATOM 0 H TYR A 32 -1.989 3.381 -0.951 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.632 2.154 -1.364 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.545 0.935 -3.344 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.055 2.592 -3.600 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.126 4.407 -3.059 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.427 0.335 -4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.136 4.991 -3.814 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.837 0.919 -4.860 1.00 0.00 H new ATOM 0 HH TYR A 32 2.127 4.205 -4.468 1.00 0.00 H new ATOM 474 N CYS A 33 -3.521 -0.234 -1.041 1.00 0.00 N ATOM 475 CA CYS A 33 -3.056 -1.454 -0.385 1.00 0.00 C ATOM 476 C CYS A 33 -1.565 -1.687 -0.620 1.00 0.00 C ATOM 477 O CYS A 33 -1.055 -1.487 -1.722 1.00 0.00 O ATOM 478 CB CYS A 33 -3.862 -2.661 -0.881 1.00 0.00 C ATOM 479 SG CYS A 33 -3.119 -4.283 -0.493 1.00 0.00 S ATOM 0 H CYS A 33 -4.303 -0.375 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.209 -1.333 0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.860 -2.619 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.984 -2.581 -1.961 1.00 0.00 H new ATOM 484 N ARG A 34 -0.879 -2.127 0.431 1.00 0.00 N ATOM 485 CA ARG A 34 0.549 -2.411 0.364 1.00 0.00 C ATOM 486 C ARG A 34 0.861 -3.711 1.100 1.00 0.00 C ATOM 487 O ARG A 34 0.720 -3.792 2.319 1.00 0.00 O ATOM 488 CB ARG A 34 1.349 -1.253 0.969 1.00 0.00 C ATOM 489 CG ARG A 34 2.851 -1.495 1.008 1.00 0.00 C ATOM 490 CD ARG A 34 3.377 -1.546 2.437 1.00 0.00 C ATOM 491 NE ARG A 34 4.513 -0.650 2.634 1.00 0.00 N ATOM 492 CZ ARG A 34 4.928 -0.233 3.829 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.304 -0.627 4.933 1.00 0.00 N ATOM 494 NH2 ARG A 34 5.971 0.581 3.921 1.00 0.00 N ATOM 0 H ARG A 34 -1.295 -2.295 1.347 1.00 0.00 H new ATOM 0 HA ARG A 34 0.836 -2.523 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.151 -0.348 0.394 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.994 -1.070 1.983 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.082 -2.432 0.502 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.362 -0.703 0.460 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.578 -1.276 3.127 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.674 -2.567 2.678 1.00 0.00 H new ATOM 0 HE ARG A 34 5.018 -0.325 1.809 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.501 -1.253 4.869 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.627 -0.304 5.845 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.455 0.887 3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.289 0.901 4.836 1.00 0.00 H new ATOM 508 N LYS A 35 1.274 -4.731 0.351 1.00 0.00 N ATOM 509 CA LYS A 35 1.590 -6.031 0.936 1.00 0.00 C ATOM 510 C LYS A 35 3.014 -6.081 1.490 1.00 0.00 C ATOM 511 O LYS A 35 3.567 -7.160 1.697 1.00 0.00 O ATOM 512 CB LYS A 35 1.401 -7.137 -0.105 1.00 0.00 C ATOM 513 CG LYS A 35 0.097 -7.025 -0.881 1.00 0.00 C ATOM 514 CD LYS A 35 0.343 -6.671 -2.340 1.00 0.00 C ATOM 515 CE LYS A 35 0.907 -7.851 -3.115 1.00 0.00 C ATOM 516 NZ LYS A 35 2.090 -7.466 -3.934 1.00 0.00 N ATOM 0 H LYS A 35 1.397 -4.682 -0.660 1.00 0.00 H new ATOM 0 HA LYS A 35 0.904 -6.187 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.235 -7.111 -0.806 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.435 -8.105 0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.445 -7.969 -0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.536 -6.265 -0.423 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.591 -6.347 -2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.036 -5.831 -2.399 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.190 -8.640 -2.419 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.134 -8.261 -3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.063 -7.973 -4.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.072 -6.441 -4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.961 -7.715 -3.424 1.00 0.00 H new ATOM 530 N LEU A 36 3.603 -4.913 1.737 1.00 0.00 N ATOM 531 CA LEU A 36 4.953 -4.840 2.271 1.00 0.00 C ATOM 532 C LEU A 36 5.951 -5.507 1.340 1.00 0.00 C ATOM 533 O LEU A 36 5.956 -6.728 1.178 1.00 0.00 O ATOM 534 CB LEU A 36 5.010 -5.474 3.657 1.00 0.00 C ATOM 535 CG LEU A 36 4.642 -4.523 4.793 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.273 -4.870 5.359 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.698 -4.556 5.889 1.00 0.00 C ATOM 0 H LEU A 36 3.164 -4.007 1.575 1.00 0.00 H new ATOM 0 HA LEU A 36 5.225 -3.788 2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.336 -6.330 3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.016 -5.856 3.829 1.00 0.00 H new ATOM 0 HG LEU A 36 4.601 -3.511 4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.028 -4.181 6.168 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.523 -4.788 4.573 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.286 -5.890 5.743 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.415 -3.871 6.688 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.776 -5.567 6.289 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.660 -4.254 5.476 1.00 0.00 H new ATOM 549 N GLY A 37 6.797 -4.689 0.733 1.00 0.00 N ATOM 550 CA GLY A 37 7.800 -5.196 -0.183 1.00 0.00 C ATOM 551 C GLY A 37 9.057 -5.662 0.528 1.00 0.00 C ATOM 552 O GLY A 37 10.164 -5.262 0.167 1.00 0.00 O ATOM 0 H GLY A 37 6.807 -3.677 0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.381 -6.025 -0.753 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.060 -4.417 -0.899 1.00 0.00 H new ATOM 556 N THR A 38 8.887 -6.511 1.537 1.00 0.00 N ATOM 557 CA THR A 38 10.015 -7.033 2.295 1.00 0.00 C ATOM 558 C THR A 38 10.514 -8.339 1.686 1.00 0.00 C ATOM 559 O THR A 38 10.245 -9.421 2.206 1.00 0.00 O ATOM 560 CB THR A 38 9.618 -7.254 3.756 1.00 0.00 C ATOM 561 OG1 THR A 38 8.379 -7.935 3.840 1.00 0.00 O ATOM 562 CG2 THR A 38 9.489 -5.967 4.542 1.00 0.00 C ATOM 0 H THR A 38 7.977 -6.851 1.848 1.00 0.00 H new ATOM 0 HA THR A 38 10.821 -6.301 2.255 1.00 0.00 H new ATOM 0 HB THR A 38 10.424 -7.846 4.189 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.142 -8.069 4.782 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.205 -6.195 5.569 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.443 -5.441 4.537 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.725 -5.337 4.086 1.00 0.00 H new ATOM 570 N ALA A 39 11.238 -8.228 0.578 1.00 0.00 N ATOM 571 CA ALA A 39 11.771 -9.400 -0.107 1.00 0.00 C ATOM 572 C ALA A 39 12.736 -10.178 0.782 1.00 0.00 C ATOM 573 O ALA A 39 13.031 -11.344 0.520 1.00 0.00 O ATOM 574 CB ALA A 39 12.457 -8.989 -1.400 1.00 0.00 C ATOM 0 H ALA A 39 11.469 -7.339 0.135 1.00 0.00 H new ATOM 0 HA ALA A 39 10.934 -10.057 -0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.850 -9.874 -1.901 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.738 -8.493 -2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.276 -8.305 -1.176 1.00 0.00 H new ATOM 580 N MET A 40 13.219 -9.531 1.835 1.00 0.00 N ATOM 581 CA MET A 40 14.148 -10.167 2.763 1.00 0.00 C ATOM 582 C MET A 40 13.393 -10.972 3.816 1.00 0.00 C ATOM 583 O MET A 40 13.846 -12.034 4.244 1.00 0.00 O ATOM 584 CB MET A 40 15.028 -9.115 3.439 1.00 0.00 C ATOM 585 CG MET A 40 16.470 -9.559 3.626 1.00 0.00 C ATOM 586 SD MET A 40 17.193 -8.942 5.158 1.00 0.00 S ATOM 587 CE MET A 40 16.759 -7.207 5.062 1.00 0.00 C ATOM 0 H MET A 40 12.984 -8.566 2.069 1.00 0.00 H new ATOM 0 HA MET A 40 14.783 -10.848 2.196 1.00 0.00 H new ATOM 0 HB2 MET A 40 15.012 -8.202 2.843 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.603 -8.868 4.412 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.514 -10.648 3.621 1.00 0.00 H new ATOM 0 HG3 MET A 40 17.066 -9.211 2.782 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.423 -6.630 5.706 1.00 0.00 H new ATOM 0 HE2 MET A 40 16.861 -6.863 4.033 1.00 0.00 H new ATOM 0 HE3 MET A 40 15.728 -7.071 5.389 1.00 0.00 H new ATOM 597 N ASN A 41 12.238 -10.460 4.229 1.00 0.00 N ATOM 598 CA ASN A 41 11.417 -11.129 5.230 1.00 0.00 C ATOM 599 C ASN A 41 9.936 -10.819 5.016 1.00 0.00 C ATOM 600 O ASN A 41 9.304 -10.159 5.840 1.00 0.00 O ATOM 601 CB ASN A 41 11.844 -10.705 6.638 1.00 0.00 C ATOM 602 CG ASN A 41 12.856 -11.657 7.246 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.560 -12.830 7.478 1.00 0.00 O ATOM 604 ND2 ASN A 41 14.057 -11.157 7.508 1.00 0.00 N ATOM 0 H ASN A 41 11.849 -9.582 3.885 1.00 0.00 H new ATOM 0 HA ASN A 41 11.562 -12.204 5.124 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.270 -9.702 6.599 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.965 -10.653 7.281 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.778 -11.751 7.918 1.00 0.00 H new ATOM 0 HD22 ASN A 41 14.259 -10.179 7.300 1.00 0.00 H new ATOM 611 N PRO A 42 9.363 -11.293 3.896 1.00 0.00 N ATOM 612 CA PRO A 42 7.955 -11.066 3.571 1.00 0.00 C ATOM 613 C PRO A 42 7.026 -12.037 4.291 1.00 0.00 C ATOM 614 O PRO A 42 7.440 -13.122 4.699 1.00 0.00 O ATOM 615 CB PRO A 42 7.914 -11.305 2.065 1.00 0.00 C ATOM 616 CG PRO A 42 8.973 -12.326 1.819 1.00 0.00 C ATOM 617 CD PRO A 42 10.045 -12.090 2.856 1.00 0.00 C ATOM 0 HA PRO A 42 7.615 -10.077 3.876 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.935 -11.664 1.747 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.112 -10.387 1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.567 -13.334 1.903 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.379 -12.229 0.812 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.426 -13.029 3.258 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.896 -11.554 2.436 1.00 0.00 H new ATOM 625 N CYS A 43 5.765 -11.643 4.443 1.00 0.00 N ATOM 626 CA CYS A 43 4.777 -12.455 5.100 1.00 0.00 C ATOM 627 C CYS A 43 4.213 -13.495 4.147 1.00 0.00 C ATOM 628 O CYS A 43 4.929 -14.373 3.664 1.00 0.00 O ATOM 629 CB CYS A 43 3.676 -11.545 5.622 1.00 0.00 C ATOM 630 SG CYS A 43 4.270 -10.166 6.656 1.00 0.00 S ATOM 0 H CYS A 43 5.411 -10.747 4.109 1.00 0.00 H new ATOM 0 HA CYS A 43 5.235 -12.992 5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.125 -11.137 4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.972 -12.142 6.202 1.00 0.00 H new ATOM 635 N SER A 44 2.928 -13.385 3.885 1.00 0.00 N ATOM 636 CA SER A 44 2.244 -14.303 2.995 1.00 0.00 C ATOM 637 C SER A 44 2.468 -13.919 1.536 1.00 0.00 C ATOM 638 O SER A 44 1.732 -13.105 0.978 1.00 0.00 O ATOM 639 CB SER A 44 0.747 -14.333 3.307 1.00 0.00 C ATOM 640 OG SER A 44 0.111 -13.143 2.871 1.00 0.00 O ATOM 0 H SER A 44 2.329 -12.660 4.280 1.00 0.00 H new ATOM 0 HA SER A 44 2.658 -15.298 3.155 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.288 -15.194 2.820 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.598 -14.457 4.380 1.00 0.00 H new ATOM 0 HG SER A 44 0.414 -12.923 1.965 1.00 0.00 H new