USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 442 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 6 ASN : amide:sc= -20.5! C(o=-23!,f=-31!) USER MOD Set 1.2: A 10 THR OG1 : rot -134:sc= -2.48! USER MOD Single : A 1 ARG N :NH3+ 163:sc= -0.428 (180deg=-0.967) USER MOD Single : A 4 TYR OH : rot -146:sc= 1.34 USER MOD Single : A 8 HIS : no HE2:sc= -14.6! C(o=-15!,f=-13!) USER MOD Single : A 11 GLN : amide:sc= -0.432 K(o=-0.43,f=-2.2!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0187 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0013 USER MOD Single : A 17 GLN : amide:sc= -3.27! K(o=-3.3!,f=-0.94) USER MOD Single : A 21 TYR OH : rot 15:sc= -2.56! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.02 K(o=-2,f=-10!) USER MOD Single : A 31 SER OG : rot -16:sc= 0.734 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -144:sc= -0.382 (180deg=-1.79!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot -62:sc= 0.381 USER MOD Single : A 49 ASN : amide:sc= -0.355 K(o=-0.36,f=-2.7!) USER MOD Single : A 50 THR OG1 : rot 157:sc= -3.39! USER MOD Single : A 52 THR OG1 : rot 77:sc= 0.0855 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 13:sc= 0.0665 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 ASN : amide:sc= -0.455 K(o=-0.46,f=-3.3!) USER MOD Single : A 64 THR OG1 : rot -65:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.652 15.744 -2.431 1.00 0.00 N ATOM 2 CA ARG A 1 3.423 14.479 -2.459 1.00 0.00 C ATOM 3 C ARG A 1 3.416 13.825 -1.075 1.00 0.00 C ATOM 4 O ARG A 1 3.863 14.397 -0.100 1.00 0.00 O ATOM 5 CB ARG A 1 4.859 14.781 -2.871 1.00 0.00 C ATOM 6 CG ARG A 1 5.365 13.655 -3.762 1.00 0.00 C ATOM 7 CD ARG A 1 6.161 14.245 -4.924 1.00 0.00 C ATOM 8 NE ARG A 1 7.609 14.274 -4.571 1.00 0.00 N ATOM 9 CZ ARG A 1 8.389 15.176 -5.099 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.793 15.050 -6.334 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.768 16.205 -4.390 1.00 0.00 N ATOM 0 H1 ARG A 1 2.894 16.316 -3.265 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.634 15.530 -2.441 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.886 16.274 -1.568 1.00 0.00 H new ATOM 0 HA ARG A 1 2.966 13.795 -3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.907 15.732 -3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.492 14.877 -1.989 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.992 12.975 -3.186 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.526 13.071 -4.141 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.007 13.649 -5.824 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.809 15.253 -5.145 1.00 0.00 H new ATOM 0 HE ARG A 1 7.989 13.589 -3.917 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.499 14.245 -6.887 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.403 15.756 -6.746 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.454 16.303 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.378 16.911 -4.802 1.00 0.00 H new ATOM 27 N GLU A 2 2.926 12.619 -0.988 1.00 0.00 N ATOM 28 CA GLU A 2 2.906 11.897 0.312 1.00 0.00 C ATOM 29 C GLU A 2 3.091 10.407 0.024 1.00 0.00 C ATOM 30 O GLU A 2 2.974 9.987 -1.106 1.00 0.00 O ATOM 31 CB GLU A 2 1.565 12.125 1.013 1.00 0.00 C ATOM 32 CG GLU A 2 1.710 11.810 2.503 1.00 0.00 C ATOM 33 CD GLU A 2 0.454 12.263 3.248 1.00 0.00 C ATOM 34 OE1 GLU A 2 -0.256 13.102 2.717 1.00 0.00 O ATOM 35 OE2 GLU A 2 0.222 11.763 4.336 1.00 0.00 O ATOM 0 H GLU A 2 2.534 12.098 -1.773 1.00 0.00 H new ATOM 0 HA GLU A 2 3.702 12.262 0.961 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.243 13.157 0.878 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.798 11.491 0.569 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.864 10.740 2.646 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.587 12.315 2.908 1.00 0.00 H new ATOM 42 N CYS A 3 3.363 9.606 1.022 1.00 0.00 N ATOM 43 CA CYS A 3 3.532 8.137 0.779 1.00 0.00 C ATOM 44 C CYS A 3 4.868 7.845 0.105 1.00 0.00 C ATOM 45 O CYS A 3 4.944 7.047 -0.807 1.00 0.00 O ATOM 46 CB CYS A 3 2.450 7.652 -0.162 1.00 0.00 C ATOM 47 SG CYS A 3 0.826 8.226 0.398 1.00 0.00 S ATOM 0 H CYS A 3 3.475 9.902 1.992 1.00 0.00 H new ATOM 0 HA CYS A 3 3.480 7.635 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.645 8.018 -1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.462 6.563 -0.210 1.00 0.00 H new ATOM 52 N TYR A 4 5.911 8.469 0.530 1.00 0.00 N ATOM 53 CA TYR A 4 7.231 8.205 -0.101 1.00 0.00 C ATOM 54 C TYR A 4 8.118 7.442 0.880 1.00 0.00 C ATOM 55 O TYR A 4 9.328 7.443 0.766 1.00 0.00 O ATOM 56 CB TYR A 4 7.921 9.514 -0.482 1.00 0.00 C ATOM 57 CG TYR A 4 7.243 10.706 0.175 1.00 0.00 C ATOM 58 CD1 TYR A 4 7.214 10.827 1.573 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.687 11.710 -0.623 1.00 0.00 C ATOM 60 CE1 TYR A 4 6.621 11.948 2.167 1.00 0.00 C ATOM 61 CE2 TYR A 4 6.094 12.828 -0.031 1.00 0.00 C ATOM 62 CZ TYR A 4 6.060 12.950 1.365 1.00 0.00 C ATOM 63 OH TYR A 4 5.476 14.055 1.947 1.00 0.00 O ATOM 0 H TYR A 4 5.916 9.153 1.287 1.00 0.00 H new ATOM 0 HA TYR A 4 7.071 7.615 -1.003 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.968 9.477 -0.181 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.905 9.635 -1.565 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.649 10.055 2.191 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.716 11.621 -1.699 1.00 0.00 H new ATOM 0 HE1 TYR A 4 6.596 12.040 3.243 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.661 13.600 -0.650 1.00 0.00 H new ATOM 0 HH TYR A 4 4.717 14.349 1.401 1.00 0.00 H new ATOM 73 N LEU A 5 7.532 6.800 1.852 1.00 0.00 N ATOM 74 CA LEU A 5 8.331 6.064 2.829 1.00 0.00 C ATOM 75 C LEU A 5 7.666 4.741 3.233 1.00 0.00 C ATOM 76 O LEU A 5 7.766 3.752 2.537 1.00 0.00 O ATOM 77 CB LEU A 5 8.494 6.926 4.043 1.00 0.00 C ATOM 78 CG LEU A 5 9.610 7.938 3.802 1.00 0.00 C ATOM 79 CD1 LEU A 5 9.589 8.998 4.905 1.00 0.00 C ATOM 80 CD2 LEU A 5 10.962 7.221 3.806 1.00 0.00 C ATOM 0 H LEU A 5 6.523 6.763 2.000 1.00 0.00 H new ATOM 0 HA LEU A 5 9.295 5.824 2.381 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.560 7.444 4.263 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.729 6.310 4.911 1.00 0.00 H new ATOM 0 HG LEU A 5 9.458 8.419 2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.387 9.720 4.731 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.627 9.511 4.898 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.738 8.519 5.873 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.758 7.945 3.634 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.114 6.737 4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.978 6.470 3.016 1.00 0.00 H new ATOM 92 N ASN A 6 6.998 4.716 4.361 1.00 0.00 N ATOM 93 CA ASN A 6 6.336 3.463 4.832 1.00 0.00 C ATOM 94 C ASN A 6 7.341 2.299 4.789 1.00 0.00 C ATOM 95 O ASN A 6 8.414 2.422 4.235 1.00 0.00 O ATOM 96 CB ASN A 6 5.098 3.168 3.963 1.00 0.00 C ATOM 97 CG ASN A 6 5.464 2.324 2.737 1.00 0.00 C ATOM 98 OD1 ASN A 6 6.071 1.282 2.856 1.00 0.00 O ATOM 99 ND2 ASN A 6 5.092 2.724 1.555 1.00 0.00 N ATOM 0 H ASN A 6 6.883 5.519 4.980 1.00 0.00 H new ATOM 0 HA ASN A 6 6.003 3.587 5.862 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.351 2.643 4.558 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.647 4.106 3.639 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.312 2.161 0.733 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.581 3.601 1.451 1.00 0.00 H new ATOM 106 N PRO A 7 6.967 1.202 5.394 1.00 0.00 N ATOM 107 CA PRO A 7 7.817 0.000 5.451 1.00 0.00 C ATOM 108 C PRO A 7 7.692 -0.817 4.159 1.00 0.00 C ATOM 109 O PRO A 7 7.374 -1.987 4.193 1.00 0.00 O ATOM 110 CB PRO A 7 7.240 -0.781 6.634 1.00 0.00 C ATOM 111 CG PRO A 7 5.779 -0.295 6.810 1.00 0.00 C ATOM 112 CD PRO A 7 5.672 1.061 6.087 1.00 0.00 C ATOM 0 HA PRO A 7 8.876 0.232 5.562 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.272 -1.854 6.443 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.821 -0.601 7.539 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.078 -1.015 6.387 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.531 -0.191 7.866 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.840 1.073 5.383 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.506 1.876 6.791 1.00 0.00 H new ATOM 120 N HIS A 8 7.934 -0.215 3.022 1.00 0.00 N ATOM 121 CA HIS A 8 7.816 -0.973 1.740 1.00 0.00 C ATOM 122 C HIS A 8 8.220 -0.082 0.558 1.00 0.00 C ATOM 123 O HIS A 8 8.759 0.994 0.732 1.00 0.00 O ATOM 124 CB HIS A 8 6.369 -1.436 1.556 1.00 0.00 C ATOM 125 CG HIS A 8 6.222 -2.837 2.086 1.00 0.00 C ATOM 126 ND1 HIS A 8 4.987 -3.390 2.383 1.00 0.00 N ATOM 127 CD2 HIS A 8 7.149 -3.805 2.385 1.00 0.00 C ATOM 128 CE1 HIS A 8 5.202 -4.639 2.839 1.00 0.00 C ATOM 129 NE2 HIS A 8 6.503 -4.941 2.862 1.00 0.00 N ATOM 0 H HIS A 8 8.207 0.763 2.926 1.00 0.00 H new ATOM 0 HA HIS A 8 8.480 -1.837 1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.691 -0.764 2.081 1.00 0.00 H new ATOM 0 HB3 HIS A 8 6.096 -1.404 0.501 1.00 0.00 H new ATOM 0 HD1 HIS A 8 4.081 -2.935 2.276 1.00 0.00 H new ATOM 0 HD2 HIS A 8 8.217 -3.700 2.268 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.418 -5.314 3.148 1.00 0.00 H new ATOM 137 N ASP A 9 7.968 -0.531 -0.644 1.00 0.00 N ATOM 138 CA ASP A 9 8.338 0.273 -1.848 1.00 0.00 C ATOM 139 C ASP A 9 7.796 1.699 -1.717 1.00 0.00 C ATOM 140 O ASP A 9 8.527 2.660 -1.848 1.00 0.00 O ATOM 141 CB ASP A 9 7.748 -0.380 -3.100 1.00 0.00 C ATOM 142 CG ASP A 9 8.683 -0.144 -4.288 1.00 0.00 C ATOM 143 OD1 ASP A 9 9.662 -0.863 -4.399 1.00 0.00 O ATOM 144 OD2 ASP A 9 8.404 0.753 -5.067 1.00 0.00 O ATOM 0 H ASP A 9 7.519 -1.425 -0.845 1.00 0.00 H new ATOM 0 HA ASP A 9 9.424 0.310 -1.929 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.614 -1.449 -2.936 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.763 0.037 -3.311 1.00 0.00 H new ATOM 149 N THR A 10 6.523 1.845 -1.455 1.00 0.00 N ATOM 150 CA THR A 10 5.938 3.209 -1.307 1.00 0.00 C ATOM 151 C THR A 10 5.718 3.837 -2.690 1.00 0.00 C ATOM 152 O THR A 10 6.189 3.340 -3.692 1.00 0.00 O ATOM 153 CB THR A 10 6.895 4.088 -0.493 1.00 0.00 C ATOM 154 OG1 THR A 10 7.755 3.264 0.279 1.00 0.00 O ATOM 155 CG2 THR A 10 6.098 5.001 0.440 1.00 0.00 C ATOM 0 H THR A 10 5.863 1.076 -1.337 1.00 0.00 H new ATOM 0 HA THR A 10 4.980 3.134 -0.792 1.00 0.00 H new ATOM 0 HB THR A 10 7.486 4.698 -1.176 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.804 3.610 1.195 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.785 5.622 1.015 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.439 5.638 -0.150 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.501 4.394 1.121 1.00 0.00 H new ATOM 163 N GLN A 11 5.003 4.932 -2.745 1.00 0.00 N ATOM 164 CA GLN A 11 4.748 5.603 -4.046 1.00 0.00 C ATOM 165 C GLN A 11 4.163 7.001 -3.796 1.00 0.00 C ATOM 166 O GLN A 11 2.986 7.158 -3.536 1.00 0.00 O ATOM 167 CB GLN A 11 3.765 4.766 -4.871 1.00 0.00 C ATOM 168 CG GLN A 11 3.243 5.594 -6.046 1.00 0.00 C ATOM 169 CD GLN A 11 2.202 4.782 -6.819 1.00 0.00 C ATOM 170 OE1 GLN A 11 1.072 4.656 -6.390 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.537 4.221 -7.949 1.00 0.00 N ATOM 0 H GLN A 11 4.584 5.390 -1.936 1.00 0.00 H new ATOM 0 HA GLN A 11 5.684 5.699 -4.596 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.258 3.866 -5.238 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.934 4.441 -4.245 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.800 6.521 -5.683 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.067 5.870 -6.704 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.485 4.327 -8.309 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.850 3.677 -8.472 1.00 0.00 H new ATOM 180 N THR A 12 4.988 8.013 -3.860 1.00 0.00 N ATOM 181 CA THR A 12 4.520 9.401 -3.619 1.00 0.00 C ATOM 182 C THR A 12 3.195 9.668 -4.333 1.00 0.00 C ATOM 183 O THR A 12 2.736 8.886 -5.142 1.00 0.00 O ATOM 184 CB THR A 12 5.582 10.369 -4.133 1.00 0.00 C ATOM 185 OG1 THR A 12 5.547 10.401 -5.553 1.00 0.00 O ATOM 186 CG2 THR A 12 6.961 9.907 -3.662 1.00 0.00 C ATOM 0 H THR A 12 5.982 7.930 -4.073 1.00 0.00 H new ATOM 0 HA THR A 12 4.360 9.540 -2.550 1.00 0.00 H new ATOM 0 HB THR A 12 5.384 11.368 -3.745 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.228 11.024 -5.883 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.721 10.597 -4.028 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.985 9.886 -2.572 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.162 8.908 -4.049 1.00 0.00 H new ATOM 194 N CYS A 13 2.582 10.777 -4.023 1.00 0.00 N ATOM 195 CA CYS A 13 1.285 11.134 -4.652 1.00 0.00 C ATOM 196 C CYS A 13 1.143 12.659 -4.702 1.00 0.00 C ATOM 197 O CYS A 13 0.339 13.225 -3.987 1.00 0.00 O ATOM 198 CB CYS A 13 0.154 10.560 -3.806 1.00 0.00 C ATOM 199 SG CYS A 13 -1.433 11.181 -4.420 1.00 0.00 S ATOM 0 H CYS A 13 2.932 11.459 -3.350 1.00 0.00 H new ATOM 0 HA CYS A 13 1.243 10.730 -5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.171 9.471 -3.847 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.288 10.842 -2.762 1.00 0.00 H new ATOM 204 N PRO A 14 1.927 13.282 -5.542 1.00 0.00 N ATOM 205 CA PRO A 14 1.907 14.746 -5.704 1.00 0.00 C ATOM 206 C PRO A 14 0.697 15.169 -6.541 1.00 0.00 C ATOM 207 O PRO A 14 -0.116 15.966 -6.117 1.00 0.00 O ATOM 208 CB PRO A 14 3.215 15.044 -6.441 1.00 0.00 C ATOM 209 CG PRO A 14 3.621 13.731 -7.152 1.00 0.00 C ATOM 210 CD PRO A 14 2.901 12.588 -6.408 1.00 0.00 C ATOM 0 HA PRO A 14 1.827 15.284 -4.759 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.080 15.851 -7.161 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.990 15.365 -5.744 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.331 13.753 -8.202 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.702 13.592 -7.123 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.405 11.910 -7.103 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.600 11.990 -5.823 1.00 0.00 H new ATOM 218 N SER A 15 0.571 14.636 -7.726 1.00 0.00 N ATOM 219 CA SER A 15 -0.587 15.001 -8.589 1.00 0.00 C ATOM 220 C SER A 15 -1.486 13.778 -8.775 1.00 0.00 C ATOM 221 O SER A 15 -1.047 12.737 -9.221 1.00 0.00 O ATOM 222 CB SER A 15 -0.079 15.472 -9.952 1.00 0.00 C ATOM 223 OG SER A 15 1.281 15.086 -10.106 1.00 0.00 O ATOM 0 H SER A 15 1.221 13.963 -8.133 1.00 0.00 H new ATOM 0 HA SER A 15 -1.155 15.803 -8.117 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.684 15.039 -10.748 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.173 16.555 -10.034 1.00 0.00 H new ATOM 0 HG SER A 15 1.609 15.385 -10.980 1.00 0.00 H new ATOM 229 N GLY A 16 -2.742 13.892 -8.439 1.00 0.00 N ATOM 230 CA GLY A 16 -3.662 12.732 -8.600 1.00 0.00 C ATOM 231 C GLY A 16 -4.759 12.791 -7.534 1.00 0.00 C ATOM 232 O GLY A 16 -5.741 13.490 -7.679 1.00 0.00 O ATOM 0 H GLY A 16 -3.170 14.737 -8.061 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.107 12.744 -9.595 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.105 11.799 -8.511 1.00 0.00 H new ATOM 236 N GLN A 17 -4.599 12.060 -6.464 1.00 0.00 N ATOM 237 CA GLN A 17 -5.633 12.072 -5.391 1.00 0.00 C ATOM 238 C GLN A 17 -5.024 12.623 -4.100 1.00 0.00 C ATOM 239 O GLN A 17 -4.024 13.312 -4.118 1.00 0.00 O ATOM 240 CB GLN A 17 -6.135 10.645 -5.154 1.00 0.00 C ATOM 241 CG GLN A 17 -6.699 10.079 -6.458 1.00 0.00 C ATOM 242 CD GLN A 17 -5.837 8.904 -6.920 1.00 0.00 C ATOM 243 OE1 GLN A 17 -4.914 9.078 -7.691 1.00 0.00 O ATOM 244 NE2 GLN A 17 -6.099 7.704 -6.478 1.00 0.00 N ATOM 0 H GLN A 17 -3.797 11.455 -6.287 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.467 12.705 -5.695 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.320 10.016 -4.795 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.904 10.642 -4.381 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.728 9.752 -6.310 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.718 10.853 -7.225 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.873 7.557 -5.831 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.529 6.914 -6.780 1.00 0.00 H new ATOM 253 N GLU A 18 -5.620 12.325 -2.977 1.00 0.00 N ATOM 254 CA GLU A 18 -5.074 12.834 -1.687 1.00 0.00 C ATOM 255 C GLU A 18 -5.082 11.712 -0.645 1.00 0.00 C ATOM 256 O GLU A 18 -4.731 11.916 0.501 1.00 0.00 O ATOM 257 CB GLU A 18 -5.940 13.994 -1.192 1.00 0.00 C ATOM 258 CG GLU A 18 -7.346 13.479 -0.870 1.00 0.00 C ATOM 259 CD GLU A 18 -8.342 14.639 -0.934 1.00 0.00 C ATOM 260 OE1 GLU A 18 -8.436 15.256 -1.982 1.00 0.00 O ATOM 261 OE2 GLU A 18 -8.994 14.889 0.066 1.00 0.00 O ATOM 0 H GLU A 18 -6.460 11.752 -2.898 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.051 13.179 -1.838 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.493 14.443 -0.305 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.992 14.774 -1.952 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.631 12.702 -1.579 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.361 13.027 0.122 1.00 0.00 H new ATOM 268 N ILE A 19 -5.479 10.530 -1.029 1.00 0.00 N ATOM 269 CA ILE A 19 -5.507 9.401 -0.062 1.00 0.00 C ATOM 270 C ILE A 19 -4.326 8.479 -0.325 1.00 0.00 C ATOM 271 O ILE A 19 -3.755 8.462 -1.397 1.00 0.00 O ATOM 272 CB ILE A 19 -6.803 8.615 -0.242 1.00 0.00 C ATOM 273 CG1 ILE A 19 -7.976 9.610 -0.415 1.00 0.00 C ATOM 274 CG2 ILE A 19 -7.018 7.699 0.970 1.00 0.00 C ATOM 275 CD1 ILE A 19 -8.977 9.508 0.745 1.00 0.00 C ATOM 0 H ILE A 19 -5.786 10.299 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.449 9.791 0.954 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.748 7.988 -1.132 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.587 10.626 -0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.487 9.411 -1.357 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.943 7.137 0.842 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.181 7.005 1.055 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.082 8.303 1.875 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.787 10.221 0.590 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.385 8.498 0.786 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.470 9.733 1.684 1.00 0.00 H new ATOM 287 N CYS A 20 -3.971 7.705 0.649 1.00 0.00 N ATOM 288 CA CYS A 20 -2.834 6.761 0.480 1.00 0.00 C ATOM 289 C CYS A 20 -3.353 5.336 0.672 1.00 0.00 C ATOM 290 O CYS A 20 -3.838 4.978 1.725 1.00 0.00 O ATOM 291 CB CYS A 20 -1.752 7.069 1.521 1.00 0.00 C ATOM 292 SG CYS A 20 -0.139 6.522 0.904 1.00 0.00 S ATOM 0 H CYS A 20 -4.420 7.681 1.565 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.403 6.866 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.729 8.139 1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.983 6.566 2.460 1.00 0.00 H new ATOM 297 N TYR A 21 -3.269 4.513 -0.331 1.00 0.00 N ATOM 298 CA TYR A 21 -3.778 3.125 -0.156 1.00 0.00 C ATOM 299 C TYR A 21 -2.598 2.197 0.094 1.00 0.00 C ATOM 300 O TYR A 21 -1.474 2.506 -0.239 1.00 0.00 O ATOM 301 CB TYR A 21 -4.570 2.675 -1.395 1.00 0.00 C ATOM 302 CG TYR A 21 -3.656 2.182 -2.497 1.00 0.00 C ATOM 303 CD1 TYR A 21 -2.367 2.712 -2.662 1.00 0.00 C ATOM 304 CD2 TYR A 21 -4.114 1.182 -3.365 1.00 0.00 C ATOM 305 CE1 TYR A 21 -1.544 2.238 -3.695 1.00 0.00 C ATOM 306 CE2 TYR A 21 -3.290 0.711 -4.394 1.00 0.00 C ATOM 307 CZ TYR A 21 -2.006 1.240 -4.560 1.00 0.00 C ATOM 308 OH TYR A 21 -1.194 0.776 -5.574 1.00 0.00 O ATOM 0 H TYR A 21 -2.879 4.732 -1.247 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.455 3.091 0.697 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.263 1.882 -1.115 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.170 3.506 -1.765 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.009 3.483 -1.995 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.106 0.773 -3.240 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.552 2.645 -3.823 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.646 -0.061 -5.060 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.271 1.061 -5.410 1.00 0.00 H new ATOM 318 N VAL A 22 -2.830 1.074 0.702 1.00 0.00 N ATOM 319 CA VAL A 22 -1.693 0.162 0.984 1.00 0.00 C ATOM 320 C VAL A 22 -1.984 -1.222 0.400 1.00 0.00 C ATOM 321 O VAL A 22 -2.831 -1.947 0.882 1.00 0.00 O ATOM 322 CB VAL A 22 -1.486 0.071 2.498 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.461 1.484 3.097 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.633 -0.722 3.123 1.00 0.00 C ATOM 0 H VAL A 22 -3.745 0.749 1.013 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.785 0.549 0.522 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.540 -0.430 2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.314 1.420 4.175 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.645 2.053 2.653 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.407 1.984 2.889 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.486 -0.787 4.201 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.578 -0.220 2.916 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.655 -1.726 2.699 1.00 0.00 H new ATOM 334 N LYS A 23 -1.283 -1.591 -0.638 1.00 0.00 N ATOM 335 CA LYS A 23 -1.512 -2.927 -1.256 1.00 0.00 C ATOM 336 C LYS A 23 -0.342 -3.841 -0.903 1.00 0.00 C ATOM 337 O LYS A 23 0.801 -3.534 -1.174 1.00 0.00 O ATOM 338 CB LYS A 23 -1.626 -2.789 -2.779 1.00 0.00 C ATOM 339 CG LYS A 23 -0.481 -1.929 -3.317 1.00 0.00 C ATOM 340 CD LYS A 23 -0.627 -1.779 -4.834 1.00 0.00 C ATOM 341 CE LYS A 23 -0.702 -3.163 -5.481 1.00 0.00 C ATOM 342 NZ LYS A 23 -0.819 -3.015 -6.959 1.00 0.00 N ATOM 0 H LYS A 23 -0.562 -1.024 -1.084 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.440 -3.353 -0.875 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.600 -3.774 -3.244 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.583 -2.338 -3.040 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.493 -0.949 -2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.478 -2.389 -3.076 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.525 -1.208 -5.068 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.219 -1.223 -5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.188 -3.741 -5.232 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.559 -3.713 -5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.870 -3.956 -7.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.680 -2.479 -7.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.012 -2.507 -7.324 1.00 0.00 H new ATOM 356 N SER A 24 -0.615 -4.955 -0.285 1.00 0.00 N ATOM 357 CA SER A 24 0.489 -5.875 0.097 1.00 0.00 C ATOM 358 C SER A 24 0.151 -7.308 -0.320 1.00 0.00 C ATOM 359 O SER A 24 -0.836 -7.872 0.107 1.00 0.00 O ATOM 360 CB SER A 24 0.690 -5.823 1.612 1.00 0.00 C ATOM 361 OG SER A 24 -0.544 -5.497 2.238 1.00 0.00 O ATOM 0 H SER A 24 -1.552 -5.267 -0.029 1.00 0.00 H new ATOM 0 HA SER A 24 1.402 -5.563 -0.410 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.053 -6.784 1.976 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.447 -5.080 1.865 1.00 0.00 H new ATOM 0 HG SER A 24 -0.419 -5.464 3.209 1.00 0.00 H new ATOM 367 N TRP A 25 0.964 -7.902 -1.152 1.00 0.00 N ATOM 368 CA TRP A 25 0.687 -9.302 -1.594 1.00 0.00 C ATOM 369 C TRP A 25 2.004 -10.058 -1.803 1.00 0.00 C ATOM 370 O TRP A 25 2.973 -9.510 -2.286 1.00 0.00 O ATOM 371 CB TRP A 25 -0.062 -9.258 -2.919 1.00 0.00 C ATOM 372 CG TRP A 25 0.850 -8.701 -3.948 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.486 -9.396 -4.912 1.00 0.00 C ATOM 374 CD2 TRP A 25 1.256 -7.332 -4.090 1.00 0.00 C ATOM 375 NE1 TRP A 25 2.243 -8.513 -5.668 1.00 0.00 N ATOM 376 CE2 TRP A 25 2.132 -7.222 -5.192 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.931 -6.184 -3.371 1.00 0.00 C ATOM 378 CZ2 TRP A 25 2.674 -5.989 -5.564 1.00 0.00 C ATOM 379 CZ3 TRP A 25 1.465 -4.956 -3.726 1.00 0.00 C ATOM 380 CH2 TRP A 25 2.338 -4.846 -4.824 1.00 0.00 C ATOM 0 H TRP A 25 1.806 -7.481 -1.544 1.00 0.00 H new ATOM 0 HA TRP A 25 0.095 -9.809 -0.832 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.391 -10.258 -3.203 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -0.956 -8.642 -2.830 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.418 -10.462 -5.070 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.809 -8.783 -6.472 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.257 -6.252 -2.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 3.342 -5.917 -6.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 1.209 -4.076 -3.155 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.748 -3.885 -5.096 1.00 0.00 H new ATOM 391 N CYS A 26 2.041 -11.317 -1.468 1.00 0.00 N ATOM 392 CA CYS A 26 3.292 -12.101 -1.670 1.00 0.00 C ATOM 393 C CYS A 26 2.948 -13.436 -2.333 1.00 0.00 C ATOM 394 O CYS A 26 1.874 -13.617 -2.870 1.00 0.00 O ATOM 395 CB CYS A 26 3.988 -12.326 -0.313 1.00 0.00 C ATOM 396 SG CYS A 26 3.314 -13.789 0.527 1.00 0.00 S ATOM 0 H CYS A 26 1.262 -11.837 -1.064 1.00 0.00 H new ATOM 0 HA CYS A 26 3.975 -11.552 -2.319 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.060 -12.451 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.857 -11.447 0.318 1.00 0.00 H new ATOM 401 N ASN A 27 3.851 -14.369 -2.295 1.00 0.00 N ATOM 402 CA ASN A 27 3.582 -15.693 -2.920 1.00 0.00 C ATOM 403 C ASN A 27 3.425 -16.746 -1.819 1.00 0.00 C ATOM 404 O ASN A 27 3.434 -16.432 -0.646 1.00 0.00 O ATOM 405 CB ASN A 27 4.750 -16.071 -3.834 1.00 0.00 C ATOM 406 CG ASN A 27 6.071 -15.721 -3.148 1.00 0.00 C ATOM 407 OD1 ASN A 27 6.619 -16.520 -2.415 1.00 0.00 O ATOM 408 ND2 ASN A 27 6.611 -14.552 -3.357 1.00 0.00 N ATOM 0 H ASN A 27 4.767 -14.274 -1.857 1.00 0.00 H new ATOM 0 HA ASN A 27 2.666 -15.644 -3.509 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.717 -17.137 -4.061 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.669 -15.540 -4.783 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.493 -14.309 -2.905 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.152 -13.881 -3.972 1.00 0.00 H new ATOM 415 N ALA A 28 3.275 -17.990 -2.183 1.00 0.00 N ATOM 416 CA ALA A 28 3.110 -19.049 -1.147 1.00 0.00 C ATOM 417 C ALA A 28 4.462 -19.379 -0.519 1.00 0.00 C ATOM 418 O ALA A 28 4.577 -20.255 0.315 1.00 0.00 O ATOM 419 CB ALA A 28 2.522 -20.308 -1.787 1.00 0.00 C ATOM 0 H ALA A 28 3.260 -18.318 -3.149 1.00 0.00 H new ATOM 0 HA ALA A 28 2.435 -18.686 -0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.403 -21.080 -1.027 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.551 -20.075 -2.223 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.193 -20.667 -2.567 1.00 0.00 H new ATOM 425 N TRP A 29 5.486 -18.691 -0.925 1.00 0.00 N ATOM 426 CA TRP A 29 6.836 -18.961 -0.378 1.00 0.00 C ATOM 427 C TRP A 29 7.527 -17.642 -0.023 1.00 0.00 C ATOM 428 O TRP A 29 8.734 -17.578 0.102 1.00 0.00 O ATOM 429 CB TRP A 29 7.645 -19.688 -1.433 1.00 0.00 C ATOM 430 CG TRP A 29 6.906 -20.903 -1.880 1.00 0.00 C ATOM 431 CD1 TRP A 29 5.679 -20.934 -2.456 1.00 0.00 C ATOM 432 CD2 TRP A 29 7.347 -22.268 -1.785 1.00 0.00 C ATOM 433 NE1 TRP A 29 5.352 -22.255 -2.723 1.00 0.00 N ATOM 434 CE2 TRP A 29 6.357 -23.116 -2.325 1.00 0.00 C ATOM 435 CE3 TRP A 29 8.515 -22.830 -1.283 1.00 0.00 C ATOM 436 CZ2 TRP A 29 6.531 -24.500 -2.361 1.00 0.00 C ATOM 437 CZ3 TRP A 29 8.707 -24.222 -1.311 1.00 0.00 C ATOM 438 CH2 TRP A 29 7.713 -25.058 -1.852 1.00 0.00 C ATOM 0 H TRP A 29 5.444 -17.945 -1.620 1.00 0.00 H new ATOM 0 HA TRP A 29 6.756 -19.570 0.522 1.00 0.00 H new ATOM 0 HB2 TRP A 29 7.830 -19.030 -2.282 1.00 0.00 H new ATOM 0 HB3 TRP A 29 8.618 -19.969 -1.030 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.061 -20.075 -2.671 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.479 -22.554 -3.158 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.281 -22.192 -0.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 5.763 -25.135 -2.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.617 -24.650 -0.917 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.860 -26.128 -1.875 1.00 0.00 H new ATOM 449 N CYS A 30 6.773 -16.586 0.140 1.00 0.00 N ATOM 450 CA CYS A 30 7.391 -15.273 0.487 1.00 0.00 C ATOM 451 C CYS A 30 8.006 -15.316 1.886 1.00 0.00 C ATOM 452 O CYS A 30 8.558 -14.335 2.338 1.00 0.00 O ATOM 453 CB CYS A 30 6.339 -14.165 0.444 1.00 0.00 C ATOM 454 SG CYS A 30 4.904 -14.646 1.440 1.00 0.00 S ATOM 0 H CYS A 30 5.757 -16.577 0.048 1.00 0.00 H new ATOM 0 HA CYS A 30 8.173 -15.068 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.761 -13.234 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.033 -13.980 -0.586 1.00 0.00 H new ATOM 459 N SER A 31 7.913 -16.426 2.582 1.00 0.00 N ATOM 460 CA SER A 31 8.501 -16.497 3.953 1.00 0.00 C ATOM 461 C SER A 31 9.853 -15.786 3.937 1.00 0.00 C ATOM 462 O SER A 31 10.859 -16.338 3.538 1.00 0.00 O ATOM 463 CB SER A 31 8.686 -17.962 4.354 1.00 0.00 C ATOM 464 OG SER A 31 9.925 -18.439 3.848 1.00 0.00 O ATOM 0 H SER A 31 7.457 -17.280 2.259 1.00 0.00 H new ATOM 0 HA SER A 31 7.839 -16.016 4.673 1.00 0.00 H new ATOM 0 HB2 SER A 31 8.663 -18.059 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.865 -18.564 3.963 1.00 0.00 H new ATOM 0 HG SER A 31 10.257 -17.823 3.162 1.00 0.00 H new ATOM 470 N SER A 32 9.870 -14.543 4.325 1.00 0.00 N ATOM 471 CA SER A 32 11.135 -13.770 4.289 1.00 0.00 C ATOM 472 C SER A 32 11.765 -13.947 2.922 1.00 0.00 C ATOM 473 O SER A 32 12.798 -14.566 2.758 1.00 0.00 O ATOM 474 CB SER A 32 12.094 -14.265 5.351 1.00 0.00 C ATOM 475 OG SER A 32 11.372 -14.592 6.531 1.00 0.00 O ATOM 0 H SER A 32 9.058 -14.029 4.666 1.00 0.00 H new ATOM 0 HA SER A 32 10.921 -12.719 4.481 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.634 -15.140 4.989 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.838 -13.499 5.569 1.00 0.00 H new ATOM 0 HG SER A 32 11.994 -14.914 7.217 1.00 0.00 H new ATOM 481 N ARG A 33 11.129 -13.404 1.944 1.00 0.00 N ATOM 482 CA ARG A 33 11.641 -13.513 0.550 1.00 0.00 C ATOM 483 C ARG A 33 11.570 -12.140 -0.129 1.00 0.00 C ATOM 484 O ARG A 33 11.882 -11.130 0.470 1.00 0.00 O ATOM 485 CB ARG A 33 10.789 -14.524 -0.221 1.00 0.00 C ATOM 486 CG ARG A 33 11.648 -15.202 -1.291 1.00 0.00 C ATOM 487 CD ARG A 33 10.773 -15.584 -2.486 1.00 0.00 C ATOM 488 NE ARG A 33 11.636 -15.857 -3.670 1.00 0.00 N ATOM 489 CZ ARG A 33 12.776 -16.477 -3.520 1.00 0.00 C ATOM 490 NH1 ARG A 33 13.836 -15.813 -3.147 1.00 0.00 N ATOM 491 NH2 ARG A 33 12.856 -17.761 -3.742 1.00 0.00 N ATOM 0 H ARG A 33 10.261 -12.878 2.042 1.00 0.00 H new ATOM 0 HA ARG A 33 12.677 -13.850 0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.384 -15.270 0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.940 -14.022 -0.685 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.445 -14.531 -1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.126 -16.091 -0.879 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.177 -16.465 -2.247 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.074 -14.778 -2.711 1.00 0.00 H new ATOM 0 HE ARG A 33 11.336 -15.559 -4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.774 -14.810 -2.973 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.726 -16.297 -3.030 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.028 -18.281 -4.033 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.747 -18.244 -3.625 1.00 0.00 H new ATOM 505 N GLY A 34 11.169 -12.088 -1.373 1.00 0.00 N ATOM 506 CA GLY A 34 11.089 -10.773 -2.073 1.00 0.00 C ATOM 507 C GLY A 34 9.627 -10.345 -2.195 1.00 0.00 C ATOM 508 O GLY A 34 9.150 -10.026 -3.266 1.00 0.00 O ATOM 0 H GLY A 34 10.895 -12.896 -1.932 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.654 -10.021 -1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.540 -10.848 -3.062 1.00 0.00 H new ATOM 512 N LYS A 35 8.909 -10.334 -1.105 1.00 0.00 N ATOM 513 CA LYS A 35 7.477 -9.926 -1.161 1.00 0.00 C ATOM 514 C LYS A 35 7.345 -8.627 -1.960 1.00 0.00 C ATOM 515 O LYS A 35 8.153 -7.727 -1.840 1.00 0.00 O ATOM 516 CB LYS A 35 6.951 -9.702 0.260 1.00 0.00 C ATOM 517 CG LYS A 35 7.275 -10.920 1.127 1.00 0.00 C ATOM 518 CD LYS A 35 7.903 -10.455 2.444 1.00 0.00 C ATOM 519 CE LYS A 35 7.973 -11.630 3.420 1.00 0.00 C ATOM 520 NZ LYS A 35 6.628 -12.261 3.535 1.00 0.00 N ATOM 0 H LYS A 35 9.252 -10.590 -0.179 1.00 0.00 H new ATOM 0 HA LYS A 35 6.897 -10.712 -1.645 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.403 -8.808 0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.874 -9.535 0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.368 -11.490 1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.960 -11.584 0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.902 -10.059 2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.313 -9.646 2.874 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.702 -12.362 3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.309 -11.285 4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.477 -12.581 4.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.896 -11.567 3.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.571 -13.076 2.891 1.00 0.00 H new ATOM 534 N VAL A 36 6.322 -8.516 -2.763 1.00 0.00 N ATOM 535 CA VAL A 36 6.123 -7.272 -3.559 1.00 0.00 C ATOM 536 C VAL A 36 5.022 -6.458 -2.883 1.00 0.00 C ATOM 537 O VAL A 36 3.914 -6.369 -3.370 1.00 0.00 O ATOM 538 CB VAL A 36 5.692 -7.621 -4.991 1.00 0.00 C ATOM 539 CG1 VAL A 36 6.534 -6.823 -5.985 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.886 -9.120 -5.254 1.00 0.00 C ATOM 0 H VAL A 36 5.613 -9.236 -2.902 1.00 0.00 H new ATOM 0 HA VAL A 36 7.053 -6.705 -3.606 1.00 0.00 H new ATOM 0 HB VAL A 36 4.638 -7.371 -5.112 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.228 -7.070 -7.002 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.388 -5.757 -5.812 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.587 -7.072 -5.852 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.577 -9.354 -6.273 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.937 -9.379 -5.126 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.282 -9.694 -4.551 1.00 0.00 H new ATOM 550 N LEU A 37 5.303 -5.904 -1.740 1.00 0.00 N ATOM 551 CA LEU A 37 4.265 -5.144 -1.006 1.00 0.00 C ATOM 552 C LEU A 37 4.597 -3.647 -1.016 1.00 0.00 C ATOM 553 O LEU A 37 5.561 -3.214 -0.417 1.00 0.00 O ATOM 554 CB LEU A 37 4.253 -5.648 0.432 1.00 0.00 C ATOM 555 CG LEU A 37 3.553 -7.009 0.516 1.00 0.00 C ATOM 556 CD1 LEU A 37 4.048 -7.927 -0.604 1.00 0.00 C ATOM 557 CD2 LEU A 37 3.852 -7.655 1.866 1.00 0.00 C ATOM 0 H LEU A 37 6.213 -5.947 -1.282 1.00 0.00 H new ATOM 0 HA LEU A 37 3.293 -5.286 -1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.275 -5.734 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.741 -4.929 1.072 1.00 0.00 H new ATOM 0 HG LEU A 37 2.479 -6.860 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.544 -8.891 -0.534 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.830 -7.472 -1.570 1.00 0.00 H new ATOM 0 HD13 LEU A 37 5.124 -8.073 -0.506 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.354 -8.623 1.925 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.928 -7.794 1.973 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.488 -7.011 2.666 1.00 0.00 H new ATOM 569 N GLU A 38 3.803 -2.850 -1.683 1.00 0.00 N ATOM 570 CA GLU A 38 4.079 -1.383 -1.716 1.00 0.00 C ATOM 571 C GLU A 38 2.784 -0.596 -1.490 1.00 0.00 C ATOM 572 O GLU A 38 1.691 -1.126 -1.568 1.00 0.00 O ATOM 573 CB GLU A 38 4.671 -1.002 -3.073 1.00 0.00 C ATOM 574 CG GLU A 38 3.774 -1.537 -4.192 1.00 0.00 C ATOM 575 CD GLU A 38 2.909 -0.401 -4.741 1.00 0.00 C ATOM 576 OE1 GLU A 38 2.984 0.689 -4.200 1.00 0.00 O ATOM 577 OE2 GLU A 38 2.186 -0.642 -5.693 1.00 0.00 O ATOM 0 H GLU A 38 2.979 -3.150 -2.204 1.00 0.00 H new ATOM 0 HA GLU A 38 4.788 -1.141 -0.924 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.760 0.082 -3.151 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.676 -1.412 -3.171 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.384 -1.962 -4.989 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.141 -2.339 -3.813 1.00 0.00 H new ATOM 584 N PHE A 39 2.907 0.676 -1.222 1.00 0.00 N ATOM 585 CA PHE A 39 1.707 1.520 -1.001 1.00 0.00 C ATOM 586 C PHE A 39 1.752 2.704 -1.971 1.00 0.00 C ATOM 587 O PHE A 39 2.783 3.006 -2.539 1.00 0.00 O ATOM 588 CB PHE A 39 1.695 2.023 0.444 1.00 0.00 C ATOM 589 CG PHE A 39 1.920 0.856 1.376 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.345 -0.390 1.089 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.705 1.016 2.527 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.555 -1.475 1.950 1.00 0.00 C ATOM 593 CE2 PHE A 39 2.915 -0.071 3.388 1.00 0.00 C ATOM 594 CZ PHE A 39 2.340 -1.316 3.099 1.00 0.00 C ATOM 0 H PHE A 39 3.798 1.167 -1.147 1.00 0.00 H new ATOM 0 HA PHE A 39 0.802 0.939 -1.178 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.472 2.774 0.587 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.742 2.504 0.667 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.740 -0.514 0.203 1.00 0.00 H new ATOM 0 HD2 PHE A 39 3.148 1.976 2.750 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.111 -2.434 1.728 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.520 0.051 4.274 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.502 -2.153 3.762 1.00 0.00 H new ATOM 604 N GLY A 40 0.650 3.373 -2.184 1.00 0.00 N ATOM 605 CA GLY A 40 0.661 4.521 -3.135 1.00 0.00 C ATOM 606 C GLY A 40 -0.456 5.510 -2.795 1.00 0.00 C ATOM 607 O GLY A 40 -0.762 5.750 -1.644 1.00 0.00 O ATOM 0 H GLY A 40 -0.249 3.176 -1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.626 5.026 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.535 4.157 -4.155 1.00 0.00 H new ATOM 611 N CYS A 41 -1.058 6.097 -3.794 1.00 0.00 N ATOM 612 CA CYS A 41 -2.133 7.084 -3.546 1.00 0.00 C ATOM 613 C CYS A 41 -3.480 6.396 -3.721 1.00 0.00 C ATOM 614 O CYS A 41 -3.564 5.207 -3.955 1.00 0.00 O ATOM 615 CB CYS A 41 -2.001 8.213 -4.571 1.00 0.00 C ATOM 616 SG CYS A 41 -2.762 9.734 -3.951 1.00 0.00 S ATOM 0 H CYS A 41 -0.845 5.930 -4.777 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.056 7.488 -2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.948 8.391 -4.790 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.476 7.918 -5.507 1.00 0.00 H new ATOM 621 N ALA A 42 -4.528 7.140 -3.607 1.00 0.00 N ATOM 622 CA ALA A 42 -5.888 6.555 -3.761 1.00 0.00 C ATOM 623 C ALA A 42 -6.948 7.609 -3.444 1.00 0.00 C ATOM 624 O ALA A 42 -6.647 8.734 -3.100 1.00 0.00 O ATOM 625 CB ALA A 42 -6.045 5.377 -2.802 1.00 0.00 C ATOM 0 H ALA A 42 -4.509 8.141 -3.412 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.016 6.214 -4.788 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.041 4.947 -2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.295 4.620 -3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.911 5.722 -1.777 1.00 0.00 H new ATOM 631 N ALA A 43 -8.189 7.240 -3.566 1.00 0.00 N ATOM 632 CA ALA A 43 -9.297 8.190 -3.286 1.00 0.00 C ATOM 633 C ALA A 43 -10.041 7.755 -2.019 1.00 0.00 C ATOM 634 O ALA A 43 -10.389 8.564 -1.182 1.00 0.00 O ATOM 635 CB ALA A 43 -10.266 8.194 -4.468 1.00 0.00 C ATOM 0 H ALA A 43 -8.487 6.307 -3.852 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.890 9.191 -3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.081 8.889 -4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.738 8.503 -5.370 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.671 7.192 -4.610 1.00 0.00 H new ATOM 641 N THR A 44 -10.292 6.481 -1.871 1.00 0.00 N ATOM 642 CA THR A 44 -11.010 6.001 -0.659 1.00 0.00 C ATOM 643 C THR A 44 -10.579 4.567 -0.346 1.00 0.00 C ATOM 644 O THR A 44 -10.300 3.783 -1.232 1.00 0.00 O ATOM 645 CB THR A 44 -12.520 6.039 -0.911 1.00 0.00 C ATOM 646 OG1 THR A 44 -13.205 5.725 0.293 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.885 5.018 -1.990 1.00 0.00 C ATOM 0 H THR A 44 -10.030 5.754 -2.537 1.00 0.00 H new ATOM 0 HA THR A 44 -10.768 6.645 0.186 1.00 0.00 H new ATOM 0 HB THR A 44 -12.809 7.035 -1.246 1.00 0.00 H new ATOM 0 HG1 THR A 44 -14.172 5.750 0.135 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.960 5.046 -2.169 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.357 5.259 -2.913 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.598 4.020 -1.659 1.00 0.00 H new ATOM 655 N CYS A 45 -10.516 4.227 0.913 1.00 0.00 N ATOM 656 CA CYS A 45 -10.104 2.869 1.321 1.00 0.00 C ATOM 657 C CYS A 45 -10.677 1.821 0.349 1.00 0.00 C ATOM 658 O CYS A 45 -11.869 1.585 0.348 1.00 0.00 O ATOM 659 CB CYS A 45 -10.643 2.610 2.724 1.00 0.00 C ATOM 660 SG CYS A 45 -9.890 1.112 3.400 1.00 0.00 S ATOM 0 H CYS A 45 -10.739 4.853 1.687 1.00 0.00 H new ATOM 0 HA CYS A 45 -9.017 2.794 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.426 3.461 3.370 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.727 2.501 2.693 1.00 0.00 H new ATOM 665 N PRO A 46 -9.823 1.219 -0.452 1.00 0.00 N ATOM 666 CA PRO A 46 -10.249 0.199 -1.425 1.00 0.00 C ATOM 667 C PRO A 46 -10.425 -1.158 -0.737 1.00 0.00 C ATOM 668 O PRO A 46 -9.674 -1.518 0.147 1.00 0.00 O ATOM 669 CB PRO A 46 -9.100 0.164 -2.437 1.00 0.00 C ATOM 670 CG PRO A 46 -7.857 0.737 -1.716 1.00 0.00 C ATOM 671 CD PRO A 46 -8.367 1.488 -0.472 1.00 0.00 C ATOM 0 HA PRO A 46 -11.208 0.423 -1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.915 -0.855 -2.778 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.343 0.756 -3.319 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.173 -0.063 -1.431 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.305 1.409 -2.373 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.884 1.127 0.436 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -8.161 2.556 -0.540 1.00 0.00 H new ATOM 679 N SER A 47 -11.416 -1.911 -1.132 1.00 0.00 N ATOM 680 CA SER A 47 -11.643 -3.240 -0.496 1.00 0.00 C ATOM 681 C SER A 47 -11.551 -4.345 -1.551 1.00 0.00 C ATOM 682 O SER A 47 -12.472 -5.115 -1.739 1.00 0.00 O ATOM 683 CB SER A 47 -13.031 -3.265 0.145 1.00 0.00 C ATOM 684 OG SER A 47 -13.215 -4.505 0.816 1.00 0.00 O ATOM 0 H SER A 47 -12.078 -1.663 -1.867 1.00 0.00 H new ATOM 0 HA SER A 47 -10.882 -3.408 0.266 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.135 -2.439 0.848 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.799 -3.133 -0.617 1.00 0.00 H new ATOM 0 HG SER A 47 -13.174 -5.238 0.167 1.00 0.00 H new ATOM 690 N VAL A 48 -10.444 -4.436 -2.234 1.00 0.00 N ATOM 691 CA VAL A 48 -10.288 -5.497 -3.268 1.00 0.00 C ATOM 692 C VAL A 48 -9.372 -6.595 -2.726 1.00 0.00 C ATOM 693 O VAL A 48 -8.269 -6.335 -2.286 1.00 0.00 O ATOM 694 CB VAL A 48 -9.686 -4.892 -4.529 1.00 0.00 C ATOM 695 CG1 VAL A 48 -9.168 -6.002 -5.447 1.00 0.00 C ATOM 696 CG2 VAL A 48 -10.755 -4.080 -5.264 1.00 0.00 C ATOM 0 H VAL A 48 -9.639 -3.820 -2.120 1.00 0.00 H new ATOM 0 HA VAL A 48 -11.261 -5.925 -3.509 1.00 0.00 H new ATOM 0 HB VAL A 48 -8.856 -4.242 -4.252 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -8.739 -5.560 -6.346 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -8.403 -6.578 -4.926 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -9.992 -6.660 -5.723 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -10.326 -3.646 -6.167 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -11.585 -4.732 -5.534 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -11.116 -3.282 -4.615 1.00 0.00 H new ATOM 706 N ASN A 49 -9.820 -7.822 -2.740 1.00 0.00 N ATOM 707 CA ASN A 49 -8.981 -8.922 -2.216 1.00 0.00 C ATOM 708 C ASN A 49 -8.531 -9.833 -3.360 1.00 0.00 C ATOM 709 O ASN A 49 -8.272 -11.002 -3.162 1.00 0.00 O ATOM 710 CB ASN A 49 -9.782 -9.738 -1.199 1.00 0.00 C ATOM 711 CG ASN A 49 -8.820 -10.530 -0.311 1.00 0.00 C ATOM 712 OD1 ASN A 49 -7.644 -10.622 -0.600 1.00 0.00 O ATOM 713 ND2 ASN A 49 -9.273 -11.108 0.767 1.00 0.00 N ATOM 0 H ASN A 49 -10.734 -8.104 -3.094 1.00 0.00 H new ATOM 0 HA ASN A 49 -8.101 -8.497 -1.733 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -10.396 -9.076 -0.588 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -10.461 -10.417 -1.715 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -8.640 -11.637 1.367 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -10.261 -11.031 1.010 1.00 0.00 H new ATOM 720 N THR A 50 -8.430 -9.310 -4.551 1.00 0.00 N ATOM 721 CA THR A 50 -7.986 -10.155 -5.697 1.00 0.00 C ATOM 722 C THR A 50 -6.514 -10.518 -5.501 1.00 0.00 C ATOM 723 O THR A 50 -5.631 -9.849 -5.998 1.00 0.00 O ATOM 724 CB THR A 50 -8.153 -9.372 -7.001 1.00 0.00 C ATOM 725 OG1 THR A 50 -8.954 -8.223 -6.763 1.00 0.00 O ATOM 726 CG2 THR A 50 -8.827 -10.259 -8.048 1.00 0.00 C ATOM 0 H THR A 50 -8.635 -8.337 -4.780 1.00 0.00 H new ATOM 0 HA THR A 50 -8.587 -11.063 -5.745 1.00 0.00 H new ATOM 0 HB THR A 50 -7.174 -9.062 -7.367 1.00 0.00 H new ATOM 0 HG1 THR A 50 -8.770 -7.548 -7.449 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.945 -9.700 -8.976 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.211 -11.139 -8.230 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.806 -10.571 -7.685 1.00 0.00 H new ATOM 734 N GLY A 51 -6.239 -11.563 -4.768 1.00 0.00 N ATOM 735 CA GLY A 51 -4.819 -11.946 -4.532 1.00 0.00 C ATOM 736 C GLY A 51 -4.047 -10.709 -4.072 1.00 0.00 C ATOM 737 O GLY A 51 -2.841 -10.632 -4.201 1.00 0.00 O ATOM 0 H GLY A 51 -6.933 -12.165 -4.325 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.760 -12.730 -3.778 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.379 -12.348 -5.445 1.00 0.00 H new ATOM 741 N THR A 52 -4.739 -9.736 -3.542 1.00 0.00 N ATOM 742 CA THR A 52 -4.059 -8.497 -3.079 1.00 0.00 C ATOM 743 C THR A 52 -4.690 -8.025 -1.767 1.00 0.00 C ATOM 744 O THR A 52 -5.895 -7.913 -1.654 1.00 0.00 O ATOM 745 CB THR A 52 -4.224 -7.408 -4.142 1.00 0.00 C ATOM 746 OG1 THR A 52 -3.444 -7.741 -5.281 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.760 -6.064 -3.578 1.00 0.00 C ATOM 0 H THR A 52 -5.750 -9.749 -3.410 1.00 0.00 H new ATOM 0 HA THR A 52 -3.000 -8.699 -2.918 1.00 0.00 H new ATOM 0 HB THR A 52 -5.273 -7.334 -4.427 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.898 -8.441 -5.795 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.879 -5.291 -4.337 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.360 -5.810 -2.704 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.711 -6.133 -3.291 1.00 0.00 H new ATOM 755 N GLU A 53 -3.891 -7.737 -0.777 1.00 0.00 N ATOM 756 CA GLU A 53 -4.453 -7.263 0.516 1.00 0.00 C ATOM 757 C GLU A 53 -4.363 -5.738 0.568 1.00 0.00 C ATOM 758 O GLU A 53 -3.355 -5.180 0.948 1.00 0.00 O ATOM 759 CB GLU A 53 -3.651 -7.861 1.675 1.00 0.00 C ATOM 760 CG GLU A 53 -3.150 -9.255 1.290 1.00 0.00 C ATOM 761 CD GLU A 53 -3.451 -10.237 2.423 1.00 0.00 C ATOM 762 OE1 GLU A 53 -4.577 -10.241 2.894 1.00 0.00 O ATOM 763 OE2 GLU A 53 -2.551 -10.968 2.801 1.00 0.00 O ATOM 0 H GLU A 53 -2.874 -7.810 -0.809 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.494 -7.576 0.601 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.807 -7.215 1.918 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.273 -7.921 2.568 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.633 -9.585 0.370 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.078 -9.227 1.095 1.00 0.00 H new ATOM 770 N ILE A 54 -5.405 -5.053 0.181 1.00 0.00 N ATOM 771 CA ILE A 54 -5.354 -3.565 0.203 1.00 0.00 C ATOM 772 C ILE A 54 -6.007 -3.039 1.483 1.00 0.00 C ATOM 773 O ILE A 54 -6.745 -3.735 2.152 1.00 0.00 O ATOM 774 CB ILE A 54 -6.066 -3.007 -1.046 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.341 -1.746 -1.517 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.531 -2.668 -0.753 1.00 0.00 C ATOM 777 CD1 ILE A 54 -5.718 -1.457 -2.971 1.00 0.00 C ATOM 0 H ILE A 54 -6.283 -5.456 -0.147 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.315 -3.234 0.190 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.043 -3.773 -1.822 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.611 -0.900 -0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.263 -1.879 -1.429 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.002 -2.277 -1.655 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.055 -3.568 -0.431 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -7.580 -1.917 0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.202 -0.558 -3.309 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.426 -2.300 -3.597 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -6.795 -1.306 -3.045 1.00 0.00 H new ATOM 789 N LYS A 55 -5.737 -1.811 1.824 1.00 0.00 N ATOM 790 CA LYS A 55 -6.336 -1.229 3.053 1.00 0.00 C ATOM 791 C LYS A 55 -6.299 0.295 2.955 1.00 0.00 C ATOM 792 O LYS A 55 -5.930 0.854 1.936 1.00 0.00 O ATOM 793 CB LYS A 55 -5.541 -1.689 4.278 1.00 0.00 C ATOM 794 CG LYS A 55 -6.081 -3.036 4.759 1.00 0.00 C ATOM 795 CD LYS A 55 -6.406 -2.956 6.251 1.00 0.00 C ATOM 796 CE LYS A 55 -7.399 -4.060 6.617 1.00 0.00 C ATOM 797 NZ LYS A 55 -8.787 -3.521 6.557 1.00 0.00 N ATOM 0 H LYS A 55 -5.125 -1.184 1.302 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.369 -1.562 3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.484 -1.778 4.027 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.618 -0.949 5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.975 -3.303 4.196 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.345 -3.820 4.578 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.494 -3.063 6.839 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.827 -1.980 6.490 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.294 -4.900 5.931 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -7.187 -4.437 7.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -9.462 -4.272 6.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.883 -2.733 7.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -8.986 -3.182 5.594 1.00 0.00 H new ATOM 811 N CYS A 56 -6.674 0.971 4.006 1.00 0.00 N ATOM 812 CA CYS A 56 -6.668 2.463 3.973 1.00 0.00 C ATOM 813 C CYS A 56 -5.422 2.971 4.693 1.00 0.00 C ATOM 814 O CYS A 56 -4.941 2.363 5.630 1.00 0.00 O ATOM 815 CB CYS A 56 -7.920 3.040 4.664 1.00 0.00 C ATOM 816 SG CYS A 56 -9.077 1.724 5.145 1.00 0.00 S ATOM 0 H CYS A 56 -6.984 0.557 4.885 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.669 2.786 2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.622 3.605 5.547 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.419 3.738 3.992 1.00 0.00 H new ATOM 821 N CYS A 57 -4.886 4.075 4.256 1.00 0.00 N ATOM 822 CA CYS A 57 -3.660 4.611 4.906 1.00 0.00 C ATOM 823 C CYS A 57 -3.455 6.065 4.490 1.00 0.00 C ATOM 824 O CYS A 57 -3.825 6.481 3.410 1.00 0.00 O ATOM 825 CB CYS A 57 -2.461 3.775 4.456 1.00 0.00 C ATOM 826 SG CYS A 57 -0.937 4.452 5.158 1.00 0.00 S ATOM 0 H CYS A 57 -5.244 4.629 3.478 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.762 4.562 5.990 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.589 2.740 4.773 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.399 3.769 3.368 1.00 0.00 H new ATOM 831 N SER A 58 -2.870 6.851 5.341 1.00 0.00 N ATOM 832 CA SER A 58 -2.643 8.272 4.977 1.00 0.00 C ATOM 833 C SER A 58 -1.265 8.727 5.445 1.00 0.00 C ATOM 834 O SER A 58 -0.805 9.798 5.103 1.00 0.00 O ATOM 835 CB SER A 58 -3.721 9.148 5.616 1.00 0.00 C ATOM 836 OG SER A 58 -4.901 9.091 4.826 1.00 0.00 O ATOM 0 H SER A 58 -2.541 6.575 6.266 1.00 0.00 H new ATOM 0 HA SER A 58 -2.694 8.368 3.892 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.931 8.805 6.629 1.00 0.00 H new ATOM 0 HB3 SER A 58 -3.371 10.177 5.694 1.00 0.00 H new ATOM 0 HG SER A 58 -4.830 8.354 4.185 1.00 0.00 H new ATOM 842 N ALA A 59 -0.599 7.925 6.218 1.00 0.00 N ATOM 843 CA ALA A 59 0.755 8.323 6.696 1.00 0.00 C ATOM 844 C ALA A 59 1.483 7.089 7.232 1.00 0.00 C ATOM 845 O ALA A 59 1.793 6.172 6.497 1.00 0.00 O ATOM 846 CB ALA A 59 0.611 9.376 7.795 1.00 0.00 C ATOM 0 H ALA A 59 -0.928 7.015 6.541 1.00 0.00 H new ATOM 0 HA ALA A 59 1.333 8.746 5.874 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.599 9.671 8.148 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.093 10.249 7.397 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.038 8.961 8.624 1.00 0.00 H new ATOM 852 N ASP A 60 1.730 7.042 8.515 1.00 0.00 N ATOM 853 CA ASP A 60 2.399 5.856 9.102 1.00 0.00 C ATOM 854 C ASP A 60 1.308 4.948 9.649 1.00 0.00 C ATOM 855 O ASP A 60 1.472 4.272 10.646 1.00 0.00 O ATOM 856 CB ASP A 60 3.337 6.288 10.232 1.00 0.00 C ATOM 857 CG ASP A 60 4.231 5.113 10.631 1.00 0.00 C ATOM 858 OD1 ASP A 60 4.723 4.439 9.740 1.00 0.00 O ATOM 859 OD2 ASP A 60 4.408 4.907 11.821 1.00 0.00 O ATOM 0 H ASP A 60 1.494 7.779 9.179 1.00 0.00 H new ATOM 0 HA ASP A 60 2.994 5.337 8.351 1.00 0.00 H new ATOM 0 HB2 ASP A 60 3.948 7.131 9.909 1.00 0.00 H new ATOM 0 HB3 ASP A 60 2.757 6.626 11.091 1.00 0.00 H new ATOM 864 N LYS A 61 0.187 4.941 8.988 1.00 0.00 N ATOM 865 CA LYS A 61 -0.945 4.099 9.429 1.00 0.00 C ATOM 866 C LYS A 61 -1.115 2.944 8.445 1.00 0.00 C ATOM 867 O LYS A 61 -1.964 2.091 8.609 1.00 0.00 O ATOM 868 CB LYS A 61 -2.224 4.943 9.464 1.00 0.00 C ATOM 869 CG LYS A 61 -3.447 4.025 9.542 1.00 0.00 C ATOM 870 CD LYS A 61 -4.692 4.855 9.860 1.00 0.00 C ATOM 871 CE LYS A 61 -5.927 4.160 9.285 1.00 0.00 C ATOM 872 NZ LYS A 61 -7.153 4.898 9.702 1.00 0.00 N ATOM 0 H LYS A 61 0.009 5.493 8.149 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.750 3.705 10.426 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -2.205 5.613 10.323 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -2.283 5.568 8.573 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.580 3.499 8.597 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.297 3.267 10.311 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.797 4.974 10.938 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.594 5.855 9.437 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.864 4.124 8.197 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.973 3.129 9.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.993 4.425 9.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.215 4.910 10.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.108 5.874 9.346 1.00 0.00 H new ATOM 886 N CYS A 62 -0.310 2.912 7.418 1.00 0.00 N ATOM 887 CA CYS A 62 -0.419 1.817 6.420 1.00 0.00 C ATOM 888 C CYS A 62 -0.373 0.469 7.142 1.00 0.00 C ATOM 889 O CYS A 62 -1.204 -0.391 6.927 1.00 0.00 O ATOM 890 CB CYS A 62 0.748 1.910 5.433 1.00 0.00 C ATOM 891 SG CYS A 62 0.528 3.331 4.324 1.00 0.00 S ATOM 0 H CYS A 62 0.419 3.600 7.229 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.360 1.908 5.877 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.687 2.008 5.978 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.813 0.992 4.849 1.00 0.00 H new ATOM 896 N ASN A 63 0.592 0.280 8.001 1.00 0.00 N ATOM 897 CA ASN A 63 0.692 -1.007 8.740 1.00 0.00 C ATOM 898 C ASN A 63 0.234 -0.800 10.185 1.00 0.00 C ATOM 899 O ASN A 63 0.962 -1.068 11.121 1.00 0.00 O ATOM 900 CB ASN A 63 2.144 -1.489 8.728 1.00 0.00 C ATOM 901 CG ASN A 63 3.029 -0.466 9.446 1.00 0.00 C ATOM 902 OD1 ASN A 63 3.188 0.646 8.984 1.00 0.00 O ATOM 903 ND2 ASN A 63 3.613 -0.799 10.564 1.00 0.00 N ATOM 0 H ASN A 63 1.316 0.964 8.222 1.00 0.00 H new ATOM 0 HA ASN A 63 0.058 -1.753 8.261 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.220 -2.459 9.219 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.485 -1.623 7.701 1.00 0.00 H new ATOM 0 HD21 ASN A 63 4.204 -0.125 11.051 1.00 0.00 H new ATOM 0 HD22 ASN A 63 3.479 -1.733 10.951 1.00 0.00 H new ATOM 910 N THR A 64 -0.964 -0.323 10.373 1.00 0.00 N ATOM 911 CA THR A 64 -1.466 -0.097 11.759 1.00 0.00 C ATOM 912 C THR A 64 -1.593 -1.434 12.490 1.00 0.00 C ATOM 913 O THR A 64 -1.717 -2.472 11.873 1.00 0.00 O ATOM 914 CB THR A 64 -2.827 0.592 11.716 1.00 0.00 C ATOM 915 OG1 THR A 64 -3.246 0.753 10.368 1.00 0.00 O ATOM 916 CG2 THR A 64 -2.693 1.955 12.383 1.00 0.00 C ATOM 0 H THR A 64 -1.618 -0.080 9.629 1.00 0.00 H new ATOM 0 HA THR A 64 -0.759 0.540 12.290 1.00 0.00 H new ATOM 0 HB THR A 64 -3.569 -0.011 12.239 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.639 1.370 9.908 1.00 0.00 H new ATOM 0 HG21 THR A 64 -3.656 2.466 12.363 1.00 0.00 H new ATOM 0 HG22 THR A 64 -2.372 1.824 13.417 1.00 0.00 H new ATOM 0 HG23 THR A 64 -1.955 2.551 11.847 1.00 0.00 H new