USER MOD reduce.3.24.130724 H: found=0, std=0, add=574, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 564 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 73 HIS : no HD1:sc= -2.98 K(o=-3.9,f=-6.7!) USER MOD Set 1.2: A 99 SER OG : rot -44:sc= -0.897 USER MOD Set 2.1: A 95 CYS SG : rot -150:sc= -1.74 USER MOD Set 2.2: A 98 CYS SG : rot 180:sc= 0 USER MOD Set 2.3: A 102 HIS : no HE2:sc= -1.49 K(o=-3.2,f=-4.9!) USER MOD Set 2.4: A 114 CYS SG : rot 180:sc= 0.0566 USER MOD Set 3.1: A 54 CYS SG : rot 150:sc= -0.611 USER MOD Set 3.2: A 59 CYS SG : rot 172:sc= 0.0658 USER MOD Set 3.3: A 76 CYS SG : rot 180:sc= -0.911 USER MOD Set 3.4: A 79 HIS : no HD1:sc= -4.18 K(o=-5.6,f=-5!) USER MOD Set 4.1: A 69 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 96 GLN : amide:sc= -0.0439 K(o=-0.044,f=-1.8!) USER MOD Single : A 55 GLN : amide:sc= 0.0925 X(o=0.093,f=-0.16) USER MOD Single : A 60 THR OG1 : rot 180:sc=9.08e-05 USER MOD Single : A 63 MET CE :methyl 165:sc= -0.765 (180deg=-1.28) USER MOD Single : A 64 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0222) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 HIS : no HD1:sc= -0.275 X(o=-0.28,f=-0.028) USER MOD Single : A 74 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0803) USER MOD Single : A 81 LYS NZ :NH3+ -156:sc=-0.00655 (180deg=-0.481) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 84 SER OG : rot 29:sc= 0.556 USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD Single : A 91 ASN : amide:sc= -0.234 K(o=-0.23,f=-3.4!) USER MOD Single : A 92 GLN : amide:sc= -1.72 K(o=-1.7,f=-4.7!) USER MOD Single : A 97 GLN : amide:sc= -1.29 K(o=-1.3,f=-4.6!) USER MOD Single : A 105 GLN : amide:sc= -0.283 X(o=-0.28,f=-0.022) USER MOD Single : A 111 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00995) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 51 -9.207 25.012 2.616 1.00 0.00 N ATOM 2 CA LEU A 51 -9.678 24.740 1.233 1.00 0.00 C ATOM 3 C LEU A 51 -9.887 23.246 1.003 1.00 0.00 C ATOM 4 O LEU A 51 -9.841 22.452 1.943 1.00 0.00 O ATOM 5 CB LEU A 51 -8.639 25.289 0.249 1.00 0.00 C ATOM 6 CG LEU A 51 -9.090 26.515 -0.550 1.00 0.00 C ATOM 7 CD1 LEU A 51 -8.384 27.768 -0.054 1.00 0.00 C ATOM 8 CD2 LEU A 51 -8.833 26.311 -2.036 1.00 0.00 C ATOM 0 HA LEU A 51 -10.639 25.230 1.079 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -7.736 25.547 0.803 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -8.369 24.498 -0.450 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.162 26.643 -0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.718 28.628 -0.635 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.620 27.926 0.998 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.307 27.649 -0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.160 27.193 -2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.767 26.154 -2.203 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -9.387 25.440 -2.385 1.00 0.00 H new ATOM 20 N ARG A 52 -10.116 22.871 -0.251 1.00 0.00 N ATOM 21 CA ARG A 52 -10.333 21.472 -0.604 1.00 0.00 C ATOM 22 C ARG A 52 -9.165 20.931 -1.422 1.00 0.00 C ATOM 23 O ARG A 52 -9.227 20.876 -2.650 1.00 0.00 O ATOM 24 CB ARG A 52 -11.636 21.320 -1.390 1.00 0.00 C ATOM 25 CG ARG A 52 -12.882 21.370 -0.520 1.00 0.00 C ATOM 26 CD ARG A 52 -13.990 22.180 -1.174 1.00 0.00 C ATOM 27 NE ARG A 52 -15.300 21.554 -1.003 1.00 0.00 N ATOM 28 CZ ARG A 52 -16.454 22.192 -1.183 1.00 0.00 C ATOM 29 NH1 ARG A 52 -16.467 23.470 -1.540 1.00 0.00 N ATOM 30 NH2 ARG A 52 -17.601 21.549 -1.007 1.00 0.00 N ATOM 0 H ARG A 52 -10.156 23.516 -1.040 1.00 0.00 H new ATOM 0 HA ARG A 52 -10.404 20.896 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -11.694 22.111 -2.138 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -11.617 20.373 -1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -13.235 20.356 -0.331 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -12.634 21.807 0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -14.008 23.182 -0.745 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -13.778 22.292 -2.237 1.00 0.00 H new ATOM 0 HE ARG A 52 -15.331 20.572 -0.730 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -15.589 23.970 -1.678 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -17.355 23.952 -1.676 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -17.598 20.566 -0.734 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -18.486 22.037 -1.145 1.00 0.00 H new ATOM 44 N LEU A 53 -8.101 20.534 -0.732 1.00 0.00 N ATOM 45 CA LEU A 53 -6.918 19.996 -1.394 1.00 0.00 C ATOM 46 C LEU A 53 -6.963 18.473 -1.450 1.00 0.00 C ATOM 47 O LEU A 53 -6.399 17.858 -2.356 1.00 0.00 O ATOM 48 CB LEU A 53 -5.651 20.453 -0.666 1.00 0.00 C ATOM 49 CG LEU A 53 -5.541 21.962 -0.445 1.00 0.00 C ATOM 50 CD1 LEU A 53 -4.768 22.259 0.831 1.00 0.00 C ATOM 51 CD2 LEU A 53 -4.874 22.627 -1.641 1.00 0.00 C ATOM 0 H LEU A 53 -8.034 20.575 0.285 1.00 0.00 H new ATOM 0 HA LEU A 53 -6.903 20.375 -2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -5.607 19.955 0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.783 20.120 -1.235 1.00 0.00 H new ATOM 0 HG LEU A 53 -6.546 22.370 -0.340 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -4.700 23.338 0.972 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -5.285 21.814 1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.765 21.839 0.755 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.803 23.701 -1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -3.874 22.215 -1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.466 22.442 -2.537 1.00 0.00 H new ATOM 63 N CYS A 54 -7.638 17.867 -0.477 1.00 0.00 N ATOM 64 CA CYS A 54 -7.756 16.416 -0.417 1.00 0.00 C ATOM 65 C CYS A 54 -8.385 15.864 -1.693 1.00 0.00 C ATOM 66 O CYS A 54 -9.328 16.444 -2.232 1.00 0.00 O ATOM 67 CB CYS A 54 -8.592 16.001 0.796 1.00 0.00 C ATOM 68 SG CYS A 54 -8.353 14.283 1.307 1.00 0.00 S ATOM 0 H CYS A 54 -8.111 18.360 0.280 1.00 0.00 H new ATOM 0 HA CYS A 54 -6.753 16.001 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -8.347 16.655 1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -9.646 16.157 0.567 1.00 0.00 H new ATOM 0 HG CYS A 54 -8.538 14.182 2.590 1.00 0.00 H new ATOM 73 N GLN A 55 -7.857 14.743 -2.170 1.00 0.00 N ATOM 74 CA GLN A 55 -8.366 14.115 -3.383 1.00 0.00 C ATOM 75 C GLN A 55 -9.669 13.371 -3.102 1.00 0.00 C ATOM 76 O GLN A 55 -10.539 13.273 -3.968 1.00 0.00 O ATOM 77 CB GLN A 55 -7.329 13.149 -3.959 1.00 0.00 C ATOM 78 CG GLN A 55 -7.001 11.986 -3.036 1.00 0.00 C ATOM 79 CD GLN A 55 -6.064 10.982 -3.678 1.00 0.00 C ATOM 80 OE1 GLN A 55 -6.502 9.974 -4.234 1.00 0.00 O ATOM 81 NE2 GLN A 55 -4.766 11.250 -3.602 1.00 0.00 N ATOM 0 H GLN A 55 -7.077 14.250 -1.735 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.564 14.900 -4.113 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.697 12.757 -4.907 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.413 13.699 -4.176 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -6.547 12.369 -2.122 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -7.924 11.484 -2.748 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.447 12.097 -3.132 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.088 10.609 -4.014 1.00 0.00 H new ATOM 90 N VAL A 56 -9.797 12.849 -1.886 1.00 0.00 N ATOM 91 CA VAL A 56 -10.993 12.116 -1.491 1.00 0.00 C ATOM 92 C VAL A 56 -12.230 13.003 -1.574 1.00 0.00 C ATOM 93 O VAL A 56 -12.163 14.206 -1.321 1.00 0.00 O ATOM 94 CB VAL A 56 -10.872 11.563 -0.058 1.00 0.00 C ATOM 95 CG1 VAL A 56 -11.972 10.547 0.214 1.00 0.00 C ATOM 96 CG2 VAL A 56 -9.498 10.946 0.169 1.00 0.00 C ATOM 0 H VAL A 56 -9.087 12.921 -1.158 1.00 0.00 H new ATOM 0 HA VAL A 56 -11.094 11.282 -2.186 1.00 0.00 H new ATOM 0 HB VAL A 56 -10.989 12.391 0.641 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.872 10.166 1.230 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -12.945 11.025 0.099 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.888 9.721 -0.493 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -9.435 10.562 1.187 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.345 10.130 -0.537 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.729 11.704 0.019 1.00 0.00 H new ATOM 106 N ASP A 57 -13.360 12.402 -1.933 1.00 0.00 N ATOM 107 CA ASP A 57 -14.612 13.139 -2.049 1.00 0.00 C ATOM 108 C ASP A 57 -15.369 13.140 -0.725 1.00 0.00 C ATOM 109 O ASP A 57 -15.126 12.302 0.143 1.00 0.00 O ATOM 110 CB ASP A 57 -15.484 12.529 -3.149 1.00 0.00 C ATOM 111 CG ASP A 57 -15.153 13.079 -4.522 1.00 0.00 C ATOM 112 OD1 ASP A 57 -14.002 13.524 -4.720 1.00 0.00 O ATOM 113 OD2 ASP A 57 -16.043 13.066 -5.397 1.00 0.00 O ATOM 0 H ASP A 57 -13.434 11.408 -2.148 1.00 0.00 H new ATOM 0 HA ASP A 57 -14.376 14.170 -2.310 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -15.354 11.447 -3.153 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -16.533 12.723 -2.926 1.00 0.00 H new ATOM 118 N ARG A 58 -16.290 14.088 -0.581 1.00 0.00 N ATOM 119 CA ARG A 58 -17.088 14.202 0.635 1.00 0.00 C ATOM 120 C ARG A 58 -16.214 14.532 1.844 1.00 0.00 C ATOM 121 O ARG A 58 -16.612 14.309 2.987 1.00 0.00 O ATOM 122 CB ARG A 58 -17.863 12.905 0.886 1.00 0.00 C ATOM 123 CG ARG A 58 -19.374 13.075 0.832 1.00 0.00 C ATOM 124 CD ARG A 58 -19.864 14.090 1.855 1.00 0.00 C ATOM 125 NE ARG A 58 -21.213 14.561 1.553 1.00 0.00 N ATOM 126 CZ ARG A 58 -21.516 15.318 0.501 1.00 0.00 C ATOM 127 NH1 ARG A 58 -20.569 15.694 -0.351 1.00 0.00 N ATOM 128 NH2 ARG A 58 -22.770 15.700 0.299 1.00 0.00 N ATOM 0 H ARG A 58 -16.502 14.788 -1.291 1.00 0.00 H new ATOM 0 HA ARG A 58 -17.795 15.020 0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -17.563 12.164 0.145 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -17.585 12.510 1.863 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -19.669 13.395 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -19.855 12.114 1.014 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -19.850 13.640 2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -19.180 14.939 1.880 1.00 0.00 H new ATOM 0 HE ARG A 58 -21.967 14.294 2.186 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -19.603 15.403 -0.201 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -20.808 16.274 -1.155 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -23.501 15.414 0.950 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -23.003 16.280 -0.507 1.00 0.00 H new ATOM 142 N CYS A 59 -15.021 15.065 1.586 1.00 0.00 N ATOM 143 CA CYS A 59 -14.100 15.424 2.660 1.00 0.00 C ATOM 144 C CYS A 59 -14.329 16.864 3.110 1.00 0.00 C ATOM 145 O CYS A 59 -14.280 17.792 2.303 1.00 0.00 O ATOM 146 CB CYS A 59 -12.652 15.245 2.203 1.00 0.00 C ATOM 147 SG CYS A 59 -11.427 15.592 3.488 1.00 0.00 S ATOM 0 H CYS A 59 -14.672 15.257 0.647 1.00 0.00 H new ATOM 0 HA CYS A 59 -14.290 14.761 3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -12.516 14.222 1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -12.467 15.901 1.352 1.00 0.00 H new ATOM 0 HG CYS A 59 -10.246 15.253 3.064 1.00 0.00 H new ATOM 152 N THR A 60 -14.581 17.042 4.403 1.00 0.00 N ATOM 153 CA THR A 60 -14.820 18.370 4.958 1.00 0.00 C ATOM 154 C THR A 60 -13.682 18.795 5.880 1.00 0.00 C ATOM 155 O THR A 60 -13.888 19.553 6.828 1.00 0.00 O ATOM 156 CB THR A 60 -16.145 18.422 5.741 1.00 0.00 C ATOM 157 OG1 THR A 60 -16.375 17.172 6.402 1.00 0.00 O ATOM 158 CG2 THR A 60 -17.310 18.731 4.812 1.00 0.00 C ATOM 0 H THR A 60 -14.625 16.285 5.085 1.00 0.00 H new ATOM 0 HA THR A 60 -14.877 19.058 4.115 1.00 0.00 H new ATOM 0 HB THR A 60 -16.071 19.216 6.484 1.00 0.00 H new ATOM 0 HG1 THR A 60 -17.219 17.215 6.899 1.00 0.00 H new ATOM 0 HG21 THR A 60 -18.235 18.763 5.387 1.00 0.00 H new ATOM 0 HG22 THR A 60 -17.147 19.696 4.333 1.00 0.00 H new ATOM 0 HG23 THR A 60 -17.383 17.955 4.050 1.00 0.00 H new ATOM 166 N ALA A 61 -12.481 18.301 5.597 1.00 0.00 N ATOM 167 CA ALA A 61 -11.310 18.631 6.402 1.00 0.00 C ATOM 168 C ALA A 61 -10.608 19.874 5.865 1.00 0.00 C ATOM 169 O ALA A 61 -10.680 20.174 4.673 1.00 0.00 O ATOM 170 CB ALA A 61 -10.348 17.455 6.440 1.00 0.00 C ATOM 0 H ALA A 61 -12.293 17.671 4.817 1.00 0.00 H new ATOM 0 HA ALA A 61 -11.645 18.845 7.417 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.479 17.715 7.044 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.848 16.590 6.877 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.027 17.215 5.426 1.00 0.00 H new ATOM 176 N ASP A 62 -9.928 20.593 6.752 1.00 0.00 N ATOM 177 CA ASP A 62 -9.212 21.804 6.365 1.00 0.00 C ATOM 178 C ASP A 62 -7.722 21.526 6.203 1.00 0.00 C ATOM 179 O ASP A 62 -7.090 20.937 7.079 1.00 0.00 O ATOM 180 CB ASP A 62 -9.427 22.901 7.410 1.00 0.00 C ATOM 181 CG ASP A 62 -9.013 24.269 6.901 1.00 0.00 C ATOM 182 OD1 ASP A 62 -9.427 24.638 5.783 1.00 0.00 O ATOM 183 OD2 ASP A 62 -8.276 24.972 7.626 1.00 0.00 O ATOM 0 H ASP A 62 -9.857 20.359 7.742 1.00 0.00 H new ATOM 0 HA ASP A 62 -9.606 22.141 5.406 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -10.478 22.925 7.697 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -8.857 22.662 8.308 1.00 0.00 H new ATOM 188 N MET A 63 -7.165 21.953 5.072 1.00 0.00 N ATOM 189 CA MET A 63 -5.747 21.749 4.794 1.00 0.00 C ATOM 190 C MET A 63 -5.062 23.069 4.459 1.00 0.00 C ATOM 191 O MET A 63 -4.184 23.123 3.597 1.00 0.00 O ATOM 192 CB MET A 63 -5.571 20.761 3.639 1.00 0.00 C ATOM 193 CG MET A 63 -5.552 19.306 4.082 1.00 0.00 C ATOM 194 SD MET A 63 -5.242 18.169 2.717 1.00 0.00 S ATOM 195 CE MET A 63 -3.686 18.803 2.097 1.00 0.00 C ATOM 0 H MET A 63 -7.674 22.441 4.335 1.00 0.00 H new ATOM 0 HA MET A 63 -5.282 21.338 5.690 1.00 0.00 H new ATOM 0 HB2 MET A 63 -6.380 20.904 2.923 1.00 0.00 H new ATOM 0 HB3 MET A 63 -4.641 20.986 3.118 1.00 0.00 H new ATOM 0 HG2 MET A 63 -4.783 19.172 4.843 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.507 19.059 4.546 1.00 0.00 H new ATOM 0 HE1 MET A 63 -3.230 18.065 1.437 1.00 0.00 H new ATOM 0 HE2 MET A 63 -3.863 19.725 1.543 1.00 0.00 H new ATOM 0 HE3 MET A 63 -3.016 19.005 2.933 1.00 0.00 H new ATOM 205 N LYS A 64 -5.465 24.131 5.147 1.00 0.00 N ATOM 206 CA LYS A 64 -4.888 25.452 4.925 1.00 0.00 C ATOM 207 C LYS A 64 -3.388 25.443 5.197 1.00 0.00 C ATOM 208 O LYS A 64 -2.606 26.023 4.445 1.00 0.00 O ATOM 209 CB LYS A 64 -5.574 26.488 5.816 1.00 0.00 C ATOM 210 CG LYS A 64 -5.100 27.912 5.569 1.00 0.00 C ATOM 211 CD LYS A 64 -4.981 28.694 6.866 1.00 0.00 C ATOM 212 CE LYS A 64 -5.105 30.190 6.629 1.00 0.00 C ATOM 213 NZ LYS A 64 -6.517 30.600 6.392 1.00 0.00 N ATOM 0 H LYS A 64 -6.190 24.103 5.864 1.00 0.00 H new ATOM 0 HA LYS A 64 -5.048 25.720 3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.651 26.439 5.654 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.397 26.231 6.860 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.134 27.892 5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.797 28.418 4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.756 28.369 7.560 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.022 28.477 7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.711 30.728 7.491 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.496 30.473 5.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -6.584 31.638 6.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.832 30.243 5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.123 30.206 7.140 1.00 0.00 H new ATOM 227 N GLU A 65 -2.992 24.778 6.279 1.00 0.00 N ATOM 228 CA GLU A 65 -1.585 24.692 6.651 1.00 0.00 C ATOM 229 C GLU A 65 -1.225 23.276 7.090 1.00 0.00 C ATOM 230 O GLU A 65 -1.044 23.009 8.278 1.00 0.00 O ATOM 231 CB GLU A 65 -1.271 25.682 7.774 1.00 0.00 C ATOM 232 CG GLU A 65 -1.502 27.135 7.388 1.00 0.00 C ATOM 233 CD GLU A 65 -0.207 27.888 7.153 1.00 0.00 C ATOM 234 OE1 GLU A 65 0.636 27.921 8.075 1.00 0.00 O ATOM 235 OE2 GLU A 65 -0.036 28.445 6.050 1.00 0.00 O ATOM 0 H GLU A 65 -3.626 24.291 6.913 1.00 0.00 H new ATOM 0 HA GLU A 65 -0.987 24.945 5.776 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.887 25.443 8.641 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.232 25.556 8.078 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.110 27.175 6.484 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.069 27.631 8.176 1.00 0.00 H new ATOM 242 N ALA A 66 -1.122 22.370 6.122 1.00 0.00 N ATOM 243 CA ALA A 66 -0.782 20.980 6.409 1.00 0.00 C ATOM 244 C ALA A 66 0.689 20.704 6.120 1.00 0.00 C ATOM 245 O ALA A 66 1.445 21.612 5.772 1.00 0.00 O ATOM 246 CB ALA A 66 -1.666 20.045 5.599 1.00 0.00 C ATOM 0 H ALA A 66 -1.269 22.573 5.133 1.00 0.00 H new ATOM 0 HA ALA A 66 -0.956 20.799 7.470 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.403 19.011 5.822 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -2.711 20.217 5.858 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.519 20.236 4.536 1.00 0.00 H new ATOM 252 N LYS A 67 1.089 19.445 6.265 1.00 0.00 N ATOM 253 CA LYS A 67 2.471 19.049 6.020 1.00 0.00 C ATOM 254 C LYS A 67 2.736 18.893 4.526 1.00 0.00 C ATOM 255 O LYS A 67 1.805 18.810 3.724 1.00 0.00 O ATOM 256 CB LYS A 67 2.783 17.737 6.744 1.00 0.00 C ATOM 257 CG LYS A 67 4.191 17.677 7.313 1.00 0.00 C ATOM 258 CD LYS A 67 4.479 16.323 7.940 1.00 0.00 C ATOM 259 CE LYS A 67 5.578 16.416 8.987 1.00 0.00 C ATOM 260 NZ LYS A 67 5.069 16.956 10.280 1.00 0.00 N ATOM 0 H LYS A 67 0.476 18.682 6.551 1.00 0.00 H new ATOM 0 HA LYS A 67 3.121 19.834 6.406 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.067 17.599 7.554 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.644 16.907 6.051 1.00 0.00 H new ATOM 0 HG2 LYS A 67 4.914 17.874 6.521 1.00 0.00 H new ATOM 0 HG3 LYS A 67 4.316 18.460 8.061 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.570 15.933 8.398 1.00 0.00 H new ATOM 0 HD3 LYS A 67 4.773 15.617 7.164 1.00 0.00 H new ATOM 0 HE2 LYS A 67 6.008 15.428 9.150 1.00 0.00 H new ATOM 0 HE3 LYS A 67 6.379 17.055 8.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 5.848 17.004 10.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 4.681 17.909 10.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 4.322 16.332 10.647 1.00 0.00 H new ATOM 274 N LEU A 68 4.012 18.857 4.159 1.00 0.00 N ATOM 275 CA LEU A 68 4.405 18.711 2.761 1.00 0.00 C ATOM 276 C LEU A 68 4.074 17.315 2.237 1.00 0.00 C ATOM 277 O LEU A 68 4.019 17.096 1.026 1.00 0.00 O ATOM 278 CB LEU A 68 5.900 18.993 2.599 1.00 0.00 C ATOM 279 CG LEU A 68 6.260 19.957 1.466 1.00 0.00 C ATOM 280 CD1 LEU A 68 5.727 19.439 0.138 1.00 0.00 C ATOM 281 CD2 LEU A 68 5.714 21.347 1.756 1.00 0.00 C ATOM 0 H LEU A 68 4.794 18.927 4.811 1.00 0.00 H new ATOM 0 HA LEU A 68 3.840 19.436 2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 68 6.281 19.400 3.536 1.00 0.00 H new ATOM 0 HB3 LEU A 68 6.416 18.048 2.429 1.00 0.00 H new ATOM 0 HG LEU A 68 7.346 20.022 1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 68 5.992 20.136 -0.657 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.165 18.464 -0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 68 4.642 19.346 0.193 1.00 0.00 H new ATOM 0 HD21 LEU A 68 5.979 22.020 0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.629 21.300 1.849 1.00 0.00 H new ATOM 0 HD23 LEU A 68 6.142 21.719 2.687 1.00 0.00 H new ATOM 293 N TYR A 69 3.856 16.373 3.151 1.00 0.00 N ATOM 294 CA TYR A 69 3.535 15.003 2.773 1.00 0.00 C ATOM 295 C TYR A 69 2.063 14.872 2.395 1.00 0.00 C ATOM 296 O TYR A 69 1.715 14.155 1.457 1.00 0.00 O ATOM 297 CB TYR A 69 3.867 14.046 3.921 1.00 0.00 C ATOM 298 CG TYR A 69 3.562 12.597 3.612 1.00 0.00 C ATOM 299 CD1 TYR A 69 4.455 11.821 2.883 1.00 0.00 C ATOM 300 CD2 TYR A 69 2.384 12.007 4.049 1.00 0.00 C ATOM 301 CE1 TYR A 69 4.181 10.496 2.600 1.00 0.00 C ATOM 302 CE2 TYR A 69 2.103 10.682 3.771 1.00 0.00 C ATOM 303 CZ TYR A 69 3.005 9.932 3.046 1.00 0.00 C ATOM 304 OH TYR A 69 2.727 8.613 2.766 1.00 0.00 O ATOM 0 H TYR A 69 3.896 16.535 4.157 1.00 0.00 H new ATOM 0 HA TYR A 69 4.138 14.741 1.903 1.00 0.00 H new ATOM 0 HB2 TYR A 69 4.925 14.141 4.167 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.306 14.346 4.806 1.00 0.00 H new ATOM 0 HD1 TYR A 69 5.377 12.260 2.532 1.00 0.00 H new ATOM 0 HD2 TYR A 69 1.675 12.593 4.616 1.00 0.00 H new ATOM 0 HE1 TYR A 69 4.885 9.906 2.032 1.00 0.00 H new ATOM 0 HE2 TYR A 69 1.183 10.237 4.120 1.00 0.00 H new ATOM 0 HH TYR A 69 1.859 8.372 3.153 1.00 0.00 H new ATOM 314 N HIS A 70 1.203 15.570 3.129 1.00 0.00 N ATOM 315 CA HIS A 70 -0.231 15.532 2.868 1.00 0.00 C ATOM 316 C HIS A 70 -0.594 16.407 1.673 1.00 0.00 C ATOM 317 O HIS A 70 -1.567 16.140 0.969 1.00 0.00 O ATOM 318 CB HIS A 70 -1.008 15.992 4.105 1.00 0.00 C ATOM 319 CG HIS A 70 -1.171 14.921 5.139 1.00 0.00 C ATOM 320 ND1 HIS A 70 -1.130 15.172 6.494 1.00 0.00 N ATOM 321 CD2 HIS A 70 -1.374 13.589 5.011 1.00 0.00 C ATOM 322 CE1 HIS A 70 -1.303 14.040 7.155 1.00 0.00 C ATOM 323 NE2 HIS A 70 -1.454 13.065 6.278 1.00 0.00 N ATOM 0 H HIS A 70 1.474 16.169 3.909 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.503 14.502 2.636 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.494 16.843 4.552 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.993 16.341 3.797 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.458 13.040 4.085 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -1.318 13.932 8.229 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -1.605 12.082 6.505 1.00 0.00 H new ATOM 331 N ARG A 71 0.195 17.454 1.449 1.00 0.00 N ATOM 332 CA ARG A 71 -0.045 18.368 0.338 1.00 0.00 C ATOM 333 C ARG A 71 0.482 17.786 -0.970 1.00 0.00 C ATOM 334 O ARG A 71 -0.064 18.049 -2.041 1.00 0.00 O ATOM 335 CB ARG A 71 0.617 19.720 0.613 1.00 0.00 C ATOM 336 CG ARG A 71 -0.233 20.652 1.461 1.00 0.00 C ATOM 337 CD ARG A 71 0.267 22.087 1.384 1.00 0.00 C ATOM 338 NE ARG A 71 -0.830 23.041 1.238 1.00 0.00 N ATOM 339 CZ ARG A 71 -0.719 24.342 1.493 1.00 0.00 C ATOM 340 NH1 ARG A 71 0.435 24.849 1.908 1.00 0.00 N ATOM 341 NH2 ARG A 71 -1.767 25.140 1.335 1.00 0.00 N ATOM 0 H ARG A 71 1.005 17.690 2.022 1.00 0.00 H new ATOM 0 HA ARG A 71 -1.121 18.510 0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.570 19.553 1.115 1.00 0.00 H new ATOM 0 HB3 ARG A 71 0.838 20.207 -0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -1.269 20.608 1.125 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -0.220 20.316 2.498 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.835 22.322 2.284 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.950 22.188 0.541 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.734 22.689 0.922 1.00 0.00 H new ATOM 0 HH11 ARG A 71 1.244 24.240 2.033 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.513 25.847 2.102 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.657 24.756 1.018 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.682 26.138 1.530 1.00 0.00 H new ATOM 355 N ARG A 72 1.546 16.996 -0.875 1.00 0.00 N ATOM 356 CA ARG A 72 2.144 16.378 -2.052 1.00 0.00 C ATOM 357 C ARG A 72 1.306 15.199 -2.537 1.00 0.00 C ATOM 358 O ARG A 72 1.259 14.907 -3.731 1.00 0.00 O ATOM 359 CB ARG A 72 3.569 15.912 -1.742 1.00 0.00 C ATOM 360 CG ARG A 72 4.300 15.346 -2.948 1.00 0.00 C ATOM 361 CD ARG A 72 5.589 14.650 -2.542 1.00 0.00 C ATOM 362 NE ARG A 72 6.697 15.592 -2.392 1.00 0.00 N ATOM 363 CZ ARG A 72 7.312 16.182 -3.416 1.00 0.00 C ATOM 364 NH1 ARG A 72 6.930 15.933 -4.663 1.00 0.00 N ATOM 365 NH2 ARG A 72 8.311 17.024 -3.190 1.00 0.00 N ATOM 0 H ARG A 72 2.011 16.769 0.004 1.00 0.00 H new ATOM 0 HA ARG A 72 2.177 17.126 -2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 72 4.138 16.752 -1.344 1.00 0.00 H new ATOM 0 HB3 ARG A 72 3.532 15.153 -0.961 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.653 14.640 -3.469 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.525 16.150 -3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.434 14.120 -1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 72 5.848 13.902 -3.291 1.00 0.00 H new ATOM 0 HE ARG A 72 7.018 15.810 -1.449 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.161 15.287 -4.842 1.00 0.00 H new ATOM 0 HH12 ARG A 72 7.405 16.388 -5.442 1.00 0.00 H new ATOM 0 HH21 ARG A 72 8.607 17.219 -2.234 1.00 0.00 H new ATOM 0 HH22 ARG A 72 8.783 17.477 -3.973 1.00 0.00 H new ATOM 379 N HIS A 73 0.646 14.524 -1.599 1.00 0.00 N ATOM 380 CA HIS A 73 -0.191 13.376 -1.929 1.00 0.00 C ATOM 381 C HIS A 73 -1.653 13.784 -2.105 1.00 0.00 C ATOM 382 O HIS A 73 -2.477 12.986 -2.553 1.00 0.00 O ATOM 383 CB HIS A 73 -0.077 12.307 -0.841 1.00 0.00 C ATOM 384 CG HIS A 73 1.301 11.735 -0.708 1.00 0.00 C ATOM 385 ND1 HIS A 73 2.144 11.548 -1.782 1.00 0.00 N ATOM 386 CD2 HIS A 73 1.981 11.307 0.382 1.00 0.00 C ATOM 387 CE1 HIS A 73 3.284 11.029 -1.359 1.00 0.00 C ATOM 388 NE2 HIS A 73 3.211 10.874 -0.051 1.00 0.00 N ATOM 0 H HIS A 73 0.675 14.753 -0.605 1.00 0.00 H new ATOM 0 HA HIS A 73 0.164 12.967 -2.875 1.00 0.00 H new ATOM 0 HB2 HIS A 73 -0.377 12.738 0.114 1.00 0.00 H new ATOM 0 HB3 HIS A 73 -0.777 11.501 -1.060 1.00 0.00 H new ATOM 0 HD2 HIS A 73 1.623 11.306 1.401 1.00 0.00 H new ATOM 0 HE1 HIS A 73 4.131 10.775 -1.979 1.00 0.00 H new ATOM 0 HE2 HIS A 73 3.948 10.494 0.543 1.00 0.00 H new ATOM 396 N LYS A 74 -1.973 15.027 -1.752 1.00 0.00 N ATOM 397 CA LYS A 74 -3.337 15.528 -1.873 1.00 0.00 C ATOM 398 C LYS A 74 -4.294 14.721 -1.000 1.00 0.00 C ATOM 399 O LYS A 74 -5.399 14.383 -1.422 1.00 0.00 O ATOM 400 CB LYS A 74 -3.793 15.483 -3.333 1.00 0.00 C ATOM 401 CG LYS A 74 -2.998 16.399 -4.247 1.00 0.00 C ATOM 402 CD LYS A 74 -3.221 16.055 -5.711 1.00 0.00 C ATOM 403 CE LYS A 74 -1.945 16.218 -6.521 1.00 0.00 C ATOM 404 NZ LYS A 74 -0.958 15.143 -6.225 1.00 0.00 N ATOM 0 H LYS A 74 -1.306 15.704 -1.381 1.00 0.00 H new ATOM 0 HA LYS A 74 -3.349 16.563 -1.530 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -3.712 14.459 -3.699 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -4.847 15.758 -3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -3.287 17.434 -4.067 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -1.937 16.319 -4.011 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.578 15.028 -5.795 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -3.999 16.698 -6.123 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -2.186 16.207 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -1.500 17.189 -6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -0.223 15.134 -6.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -0.519 15.320 -5.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -1.442 14.223 -6.208 1.00 0.00 H new ATOM 418 N VAL A 75 -3.860 14.418 0.218 1.00 0.00 N ATOM 419 CA VAL A 75 -4.675 13.651 1.152 1.00 0.00 C ATOM 420 C VAL A 75 -4.452 14.121 2.585 1.00 0.00 C ATOM 421 O VAL A 75 -3.338 14.485 2.962 1.00 0.00 O ATOM 422 CB VAL A 75 -4.370 12.143 1.059 1.00 0.00 C ATOM 423 CG1 VAL A 75 -2.916 11.866 1.414 1.00 0.00 C ATOM 424 CG2 VAL A 75 -5.308 11.349 1.956 1.00 0.00 C ATOM 0 H VAL A 75 -2.947 14.692 0.582 1.00 0.00 H new ATOM 0 HA VAL A 75 -5.716 13.817 0.877 1.00 0.00 H new ATOM 0 HB VAL A 75 -4.534 11.823 0.030 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -2.721 10.796 1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -2.264 12.400 0.723 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -2.719 12.203 2.432 1.00 0.00 H new ATOM 0 HG21 VAL A 75 -5.076 10.287 1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -5.182 11.671 2.990 1.00 0.00 H new ATOM 0 HG23 VAL A 75 -6.339 11.520 1.646 1.00 0.00 H new ATOM 434 N CYS A 76 -5.517 14.111 3.380 1.00 0.00 N ATOM 435 CA CYS A 76 -5.433 14.537 4.773 1.00 0.00 C ATOM 436 C CYS A 76 -5.160 13.347 5.690 1.00 0.00 C ATOM 437 O CYS A 76 -5.233 12.195 5.264 1.00 0.00 O ATOM 438 CB CYS A 76 -6.725 15.248 5.190 1.00 0.00 C ATOM 439 SG CYS A 76 -8.151 14.154 5.395 1.00 0.00 S ATOM 0 H CYS A 76 -6.447 13.813 3.085 1.00 0.00 H new ATOM 0 HA CYS A 76 -4.602 15.236 4.867 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.549 15.774 6.128 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -6.967 16.003 4.442 1.00 0.00 H new ATOM 0 HG CYS A 76 -9.188 14.854 5.749 1.00 0.00 H new ATOM 444 N GLU A 77 -4.839 13.634 6.946 1.00 0.00 N ATOM 445 CA GLU A 77 -4.548 12.588 7.919 1.00 0.00 C ATOM 446 C GLU A 77 -5.772 11.707 8.163 1.00 0.00 C ATOM 447 O GLU A 77 -5.644 10.505 8.394 1.00 0.00 O ATOM 448 CB GLU A 77 -4.081 13.205 9.240 1.00 0.00 C ATOM 449 CG GLU A 77 -3.233 12.268 10.084 1.00 0.00 C ATOM 450 CD GLU A 77 -3.397 12.513 11.571 1.00 0.00 C ATOM 451 OE1 GLU A 77 -4.516 12.310 12.087 1.00 0.00 O ATOM 452 OE2 GLU A 77 -2.406 12.907 12.220 1.00 0.00 O ATOM 0 H GLU A 77 -4.774 14.583 7.315 1.00 0.00 H new ATOM 0 HA GLU A 77 -3.751 11.965 7.512 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -3.508 14.107 9.027 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -4.954 13.510 9.817 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.503 11.237 9.858 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.184 12.390 9.813 1.00 0.00 H new ATOM 459 N VAL A 78 -6.953 12.313 8.116 1.00 0.00 N ATOM 460 CA VAL A 78 -8.196 11.580 8.337 1.00 0.00 C ATOM 461 C VAL A 78 -8.361 10.449 7.327 1.00 0.00 C ATOM 462 O VAL A 78 -8.844 9.370 7.665 1.00 0.00 O ATOM 463 CB VAL A 78 -9.420 12.510 8.249 1.00 0.00 C ATOM 464 CG1 VAL A 78 -10.679 11.778 8.686 1.00 0.00 C ATOM 465 CG2 VAL A 78 -9.204 13.761 9.089 1.00 0.00 C ATOM 0 H VAL A 78 -7.077 13.308 7.927 1.00 0.00 H new ATOM 0 HA VAL A 78 -8.136 11.160 9.341 1.00 0.00 H new ATOM 0 HB VAL A 78 -9.546 12.815 7.210 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -11.534 12.451 8.617 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -10.842 10.917 8.038 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -10.565 11.441 9.716 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -10.080 14.405 9.014 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -9.050 13.478 10.130 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -8.327 14.297 8.725 1.00 0.00 H new ATOM 475 N HIS A 79 -7.959 10.704 6.086 1.00 0.00 N ATOM 476 CA HIS A 79 -8.066 9.705 5.029 1.00 0.00 C ATOM 477 C HIS A 79 -6.748 8.961 4.843 1.00 0.00 C ATOM 478 O HIS A 79 -6.734 7.792 4.458 1.00 0.00 O ATOM 479 CB HIS A 79 -8.483 10.366 3.714 1.00 0.00 C ATOM 480 CG HIS A 79 -9.943 10.690 3.645 1.00 0.00 C ATOM 481 ND1 HIS A 79 -10.426 11.977 3.530 1.00 0.00 N ATOM 482 CD2 HIS A 79 -11.033 9.885 3.678 1.00 0.00 C ATOM 483 CE1 HIS A 79 -11.746 11.952 3.496 1.00 0.00 C ATOM 484 NE2 HIS A 79 -12.140 10.695 3.583 1.00 0.00 N ATOM 0 H HIS A 79 -7.557 11.593 5.788 1.00 0.00 H new ATOM 0 HA HIS A 79 -8.828 8.984 5.323 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -7.909 11.283 3.579 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -8.226 9.704 2.887 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.032 8.808 3.763 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -12.393 12.813 3.411 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -13.109 10.376 3.580 1.00 0.00 H new ATOM 491 N ALA A 80 -5.642 9.644 5.118 1.00 0.00 N ATOM 492 CA ALA A 80 -4.321 9.045 4.982 1.00 0.00 C ATOM 493 C ALA A 80 -4.117 7.926 5.997 1.00 0.00 C ATOM 494 O ALA A 80 -3.447 6.932 5.715 1.00 0.00 O ATOM 495 CB ALA A 80 -3.242 10.107 5.138 1.00 0.00 C ATOM 0 H ALA A 80 -5.635 10.613 5.436 1.00 0.00 H new ATOM 0 HA ALA A 80 -4.247 8.611 3.985 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -2.260 9.646 5.034 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -3.368 10.869 4.369 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -3.324 10.567 6.123 1.00 0.00 H new ATOM 501 N LYS A 81 -4.698 8.096 7.181 1.00 0.00 N ATOM 502 CA LYS A 81 -4.580 7.100 8.240 1.00 0.00 C ATOM 503 C LYS A 81 -5.927 6.440 8.522 1.00 0.00 C ATOM 504 O LYS A 81 -6.211 6.044 9.652 1.00 0.00 O ATOM 505 CB LYS A 81 -4.039 7.745 9.517 1.00 0.00 C ATOM 506 CG LYS A 81 -3.504 6.742 10.527 1.00 0.00 C ATOM 507 CD LYS A 81 -2.101 6.281 10.163 1.00 0.00 C ATOM 508 CE LYS A 81 -1.045 7.224 10.717 1.00 0.00 C ATOM 509 NZ LYS A 81 -0.555 8.178 9.683 1.00 0.00 N ATOM 0 H LYS A 81 -5.255 8.913 7.431 1.00 0.00 H new ATOM 0 HA LYS A 81 -3.883 6.332 7.904 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -3.243 8.442 9.253 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -4.832 8.329 9.983 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -3.494 7.193 11.519 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -4.170 5.881 10.575 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -1.934 5.277 10.552 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -2.006 6.222 9.079 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -1.460 7.781 11.557 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -0.206 6.644 11.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 0.397 8.510 9.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -0.518 7.700 8.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -1.201 8.991 9.626 1.00 0.00 H new ATOM 523 N ALA A 82 -6.752 6.325 7.485 1.00 0.00 N ATOM 524 CA ALA A 82 -8.068 5.713 7.622 1.00 0.00 C ATOM 525 C ALA A 82 -8.003 4.212 7.371 1.00 0.00 C ATOM 526 O ALA A 82 -6.958 3.680 6.995 1.00 0.00 O ATOM 527 CB ALA A 82 -9.055 6.368 6.667 1.00 0.00 C ATOM 0 H ALA A 82 -6.532 6.647 6.543 1.00 0.00 H new ATOM 0 HA ALA A 82 -8.410 5.869 8.645 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -10.034 5.902 6.779 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -9.131 7.431 6.895 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -8.708 6.241 5.642 1.00 0.00 H new ATOM 533 N SER A 83 -9.125 3.532 7.583 1.00 0.00 N ATOM 534 CA SER A 83 -9.195 2.089 7.380 1.00 0.00 C ATOM 535 C SER A 83 -9.899 1.755 6.068 1.00 0.00 C ATOM 536 O SER A 83 -9.598 0.745 5.432 1.00 0.00 O ATOM 537 CB SER A 83 -9.927 1.425 8.548 1.00 0.00 C ATOM 538 OG SER A 83 -9.832 0.013 8.474 1.00 0.00 O ATOM 0 H SER A 83 -9.998 3.957 7.895 1.00 0.00 H new ATOM 0 HA SER A 83 -8.176 1.705 7.331 1.00 0.00 H new ATOM 0 HB2 SER A 83 -9.504 1.772 9.491 1.00 0.00 H new ATOM 0 HB3 SER A 83 -10.976 1.723 8.540 1.00 0.00 H new ATOM 0 HG SER A 83 -10.307 -0.387 9.232 1.00 0.00 H new ATOM 544 N SER A 84 -10.834 2.611 5.669 1.00 0.00 N ATOM 545 CA SER A 84 -11.580 2.406 4.433 1.00 0.00 C ATOM 546 C SER A 84 -12.317 3.677 4.025 1.00 0.00 C ATOM 547 O SER A 84 -13.176 4.170 4.755 1.00 0.00 O ATOM 548 CB SER A 84 -12.575 1.256 4.597 1.00 0.00 C ATOM 549 OG SER A 84 -13.578 1.578 5.544 1.00 0.00 O ATOM 0 H SER A 84 -11.093 3.453 6.183 1.00 0.00 H new ATOM 0 HA SER A 84 -10.869 2.152 3.647 1.00 0.00 H new ATOM 0 HB2 SER A 84 -13.037 1.032 3.636 1.00 0.00 H new ATOM 0 HB3 SER A 84 -12.047 0.357 4.914 1.00 0.00 H new ATOM 0 HG SER A 84 -13.715 2.548 5.559 1.00 0.00 H new ATOM 555 N VAL A 85 -11.973 4.206 2.856 1.00 0.00 N ATOM 556 CA VAL A 85 -12.602 5.421 2.351 1.00 0.00 C ATOM 557 C VAL A 85 -13.591 5.105 1.234 1.00 0.00 C ATOM 558 O VAL A 85 -13.498 4.063 0.586 1.00 0.00 O ATOM 559 CB VAL A 85 -11.556 6.425 1.825 1.00 0.00 C ATOM 560 CG1 VAL A 85 -12.181 7.797 1.630 1.00 0.00 C ATOM 561 CG2 VAL A 85 -10.365 6.504 2.769 1.00 0.00 C ATOM 0 H VAL A 85 -11.262 3.812 2.240 1.00 0.00 H new ATOM 0 HA VAL A 85 -13.134 5.870 3.190 1.00 0.00 H new ATOM 0 HB VAL A 85 -11.200 6.072 0.857 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -11.427 8.491 1.259 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -12.996 7.727 0.909 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -12.569 8.159 2.582 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -9.639 7.218 2.380 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -10.702 6.829 3.753 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -9.900 5.522 2.851 1.00 0.00 H new ATOM 571 N PHE A 86 -14.537 6.012 1.015 1.00 0.00 N ATOM 572 CA PHE A 86 -15.544 5.830 -0.025 1.00 0.00 C ATOM 573 C PHE A 86 -15.204 6.660 -1.260 1.00 0.00 C ATOM 574 O PHE A 86 -15.675 7.788 -1.412 1.00 0.00 O ATOM 575 CB PHE A 86 -16.927 6.220 0.502 1.00 0.00 C ATOM 576 CG PHE A 86 -18.024 5.302 0.045 1.00 0.00 C ATOM 577 CD1 PHE A 86 -17.898 3.929 0.180 1.00 0.00 C ATOM 578 CD2 PHE A 86 -19.182 5.813 -0.518 1.00 0.00 C ATOM 579 CE1 PHE A 86 -18.906 3.083 -0.238 1.00 0.00 C ATOM 580 CE2 PHE A 86 -20.195 4.971 -0.938 1.00 0.00 C ATOM 581 CZ PHE A 86 -20.056 3.603 -0.798 1.00 0.00 C ATOM 0 H PHE A 86 -14.628 6.880 1.543 1.00 0.00 H new ATOM 0 HA PHE A 86 -15.555 4.777 -0.308 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -16.902 6.229 1.592 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -17.156 7.236 0.180 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -17.001 3.516 0.617 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -19.295 6.881 -0.630 1.00 0.00 H new ATOM 0 HE1 PHE A 86 -18.795 2.014 -0.127 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -21.093 5.382 -1.375 1.00 0.00 H new ATOM 0 HZ PHE A 86 -20.845 2.942 -1.126 1.00 0.00 H new ATOM 591 N LEU A 87 -14.383 6.095 -2.139 1.00 0.00 N ATOM 592 CA LEU A 87 -13.980 6.783 -3.360 1.00 0.00 C ATOM 593 C LEU A 87 -14.821 6.327 -4.548 1.00 0.00 C ATOM 594 O LEU A 87 -14.800 5.153 -4.924 1.00 0.00 O ATOM 595 CB LEU A 87 -12.495 6.537 -3.641 1.00 0.00 C ATOM 596 CG LEU A 87 -11.678 7.796 -3.941 1.00 0.00 C ATOM 597 CD1 LEU A 87 -11.034 8.328 -2.670 1.00 0.00 C ATOM 598 CD2 LEU A 87 -10.619 7.504 -4.995 1.00 0.00 C ATOM 0 H LEU A 87 -13.984 5.163 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 87 -14.143 7.851 -3.217 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -12.056 6.033 -2.780 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -12.408 5.855 -4.487 1.00 0.00 H new ATOM 0 HG LEU A 87 -12.351 8.560 -4.331 1.00 0.00 H new ATOM 0 HD11 LEU A 87 -10.457 9.223 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -11.810 8.574 -1.945 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -10.373 7.569 -2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -10.047 8.410 -5.197 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -9.949 6.725 -4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -11.102 7.168 -5.913 1.00 0.00 H new ATOM 610 N SER A 88 -15.560 7.262 -5.138 1.00 0.00 N ATOM 611 CA SER A 88 -16.408 6.958 -6.286 1.00 0.00 C ATOM 612 C SER A 88 -17.434 5.880 -5.941 1.00 0.00 C ATOM 613 O SER A 88 -17.940 5.190 -6.827 1.00 0.00 O ATOM 614 CB SER A 88 -15.554 6.503 -7.470 1.00 0.00 C ATOM 615 OG SER A 88 -14.709 7.548 -7.921 1.00 0.00 O ATOM 0 H SER A 88 -15.589 8.237 -4.840 1.00 0.00 H new ATOM 0 HA SER A 88 -16.943 7.867 -6.559 1.00 0.00 H new ATOM 0 HB2 SER A 88 -14.951 5.644 -7.178 1.00 0.00 H new ATOM 0 HB3 SER A 88 -16.201 6.177 -8.285 1.00 0.00 H new ATOM 0 HG SER A 88 -14.172 7.231 -8.677 1.00 0.00 H new ATOM 621 N GLY A 89 -17.739 5.744 -4.655 1.00 0.00 N ATOM 622 CA GLY A 89 -18.706 4.751 -4.224 1.00 0.00 C ATOM 623 C GLY A 89 -18.053 3.453 -3.786 1.00 0.00 C ATOM 624 O GLY A 89 -18.590 2.734 -2.945 1.00 0.00 O ATOM 0 H GLY A 89 -17.334 6.303 -3.904 1.00 0.00 H new ATOM 0 HA2 GLY A 89 -19.293 5.155 -3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 89 -19.400 4.547 -5.039 1.00 0.00 H new ATOM 628 N LEU A 90 -16.892 3.153 -4.360 1.00 0.00 N ATOM 629 CA LEU A 90 -16.168 1.933 -4.023 1.00 0.00 C ATOM 630 C LEU A 90 -15.188 2.179 -2.880 1.00 0.00 C ATOM 631 O LEU A 90 -14.663 3.281 -2.726 1.00 0.00 O ATOM 632 CB LEU A 90 -15.420 1.405 -5.250 1.00 0.00 C ATOM 633 CG LEU A 90 -16.182 0.364 -6.073 1.00 0.00 C ATOM 634 CD1 LEU A 90 -17.327 1.018 -6.830 1.00 0.00 C ATOM 635 CD2 LEU A 90 -15.240 -0.345 -7.036 1.00 0.00 C ATOM 0 H LEU A 90 -16.433 3.737 -5.059 1.00 0.00 H new ATOM 0 HA LEU A 90 -16.893 1.187 -3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -15.173 2.247 -5.896 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -14.477 0.968 -4.922 1.00 0.00 H new ATOM 0 HG LEU A 90 -16.600 -0.377 -5.392 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -17.858 0.263 -7.410 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -18.014 1.481 -6.122 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -16.931 1.779 -7.502 1.00 0.00 H new ATOM 0 HD21 LEU A 90 -15.798 -1.082 -7.614 1.00 0.00 H new ATOM 0 HD22 LEU A 90 -14.794 0.384 -7.712 1.00 0.00 H new ATOM 0 HD23 LEU A 90 -14.453 -0.846 -6.472 1.00 0.00 H new ATOM 647 N ASN A 91 -14.948 1.144 -2.081 1.00 0.00 N ATOM 648 CA ASN A 91 -14.032 1.248 -0.951 1.00 0.00 C ATOM 649 C ASN A 91 -12.584 1.126 -1.412 1.00 0.00 C ATOM 650 O ASN A 91 -12.175 0.089 -1.937 1.00 0.00 O ATOM 651 CB ASN A 91 -14.343 0.167 0.086 1.00 0.00 C ATOM 652 CG ASN A 91 -15.747 0.289 0.645 1.00 0.00 C ATOM 653 OD1 ASN A 91 -16.550 1.089 0.167 1.00 0.00 O ATOM 654 ND2 ASN A 91 -16.050 -0.509 1.662 1.00 0.00 N ATOM 0 H ASN A 91 -15.375 0.225 -2.195 1.00 0.00 H new ATOM 0 HA ASN A 91 -14.167 2.229 -0.494 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -14.220 -0.816 -0.370 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -13.623 0.232 0.902 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -16.980 -0.473 2.079 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -15.352 -1.158 2.027 1.00 0.00 H new ATOM 661 N GLN A 92 -11.812 2.189 -1.211 1.00 0.00 N ATOM 662 CA GLN A 92 -10.408 2.200 -1.607 1.00 0.00 C ATOM 663 C GLN A 92 -9.504 2.439 -0.404 1.00 0.00 C ATOM 664 O GLN A 92 -9.875 3.148 0.532 1.00 0.00 O ATOM 665 CB GLN A 92 -10.163 3.279 -2.665 1.00 0.00 C ATOM 666 CG GLN A 92 -10.811 2.975 -4.005 1.00 0.00 C ATOM 667 CD GLN A 92 -10.426 3.975 -5.078 1.00 0.00 C ATOM 668 OE1 GLN A 92 -9.290 4.449 -5.122 1.00 0.00 O ATOM 669 NE2 GLN A 92 -11.372 4.301 -5.951 1.00 0.00 N ATOM 0 H GLN A 92 -12.135 3.054 -0.776 1.00 0.00 H new ATOM 0 HA GLN A 92 -10.169 1.224 -2.030 1.00 0.00 H new ATOM 0 HB2 GLN A 92 -10.542 4.232 -2.295 1.00 0.00 H new ATOM 0 HB3 GLN A 92 -9.089 3.398 -2.809 1.00 0.00 H new ATOM 0 HG2 GLN A 92 -10.522 1.974 -4.326 1.00 0.00 H new ATOM 0 HG3 GLN A 92 -11.895 2.972 -3.888 1.00 0.00 H new ATOM 0 HE21 GLN A 92 -12.300 3.884 -5.877 1.00 0.00 H new ATOM 0 HE22 GLN A 92 -11.171 4.969 -6.695 1.00 0.00 H new ATOM 678 N ARG A 93 -8.315 1.847 -0.435 1.00 0.00 N ATOM 679 CA ARG A 93 -7.355 1.998 0.653 1.00 0.00 C ATOM 680 C ARG A 93 -6.113 2.745 0.179 1.00 0.00 C ATOM 681 O ARG A 93 -5.683 2.591 -0.964 1.00 0.00 O ATOM 682 CB ARG A 93 -6.962 0.628 1.208 1.00 0.00 C ATOM 683 CG ARG A 93 -6.798 0.607 2.720 1.00 0.00 C ATOM 684 CD ARG A 93 -7.967 -0.090 3.399 1.00 0.00 C ATOM 685 NE ARG A 93 -8.182 -1.437 2.874 1.00 0.00 N ATOM 686 CZ ARG A 93 -9.104 -2.276 3.341 1.00 0.00 C ATOM 687 NH1 ARG A 93 -9.896 -1.912 4.342 1.00 0.00 N ATOM 688 NH2 ARG A 93 -9.232 -3.482 2.807 1.00 0.00 N ATOM 0 H ARG A 93 -7.992 1.258 -1.202 1.00 0.00 H new ATOM 0 HA ARG A 93 -7.827 2.579 1.445 1.00 0.00 H new ATOM 0 HB2 ARG A 93 -7.721 -0.101 0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 93 -6.027 0.313 0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 93 -5.870 0.098 2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 93 -6.716 1.628 3.092 1.00 0.00 H new ATOM 0 HD2 ARG A 93 -7.783 -0.144 4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 93 -8.872 0.502 3.260 1.00 0.00 H new ATOM 0 HE ARG A 93 -7.591 -1.753 2.105 1.00 0.00 H new ATOM 0 HH11 ARG A 93 -9.800 -0.985 4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 93 -10.601 -2.559 4.696 1.00 0.00 H new ATOM 0 HH21 ARG A 93 -8.624 -3.767 2.039 1.00 0.00 H new ATOM 0 HH22 ARG A 93 -9.938 -4.126 3.164 1.00 0.00 H new ATOM 702 N PHE A 94 -5.543 3.554 1.064 1.00 0.00 N ATOM 703 CA PHE A 94 -4.349 4.326 0.736 1.00 0.00 C ATOM 704 C PHE A 94 -3.132 3.417 0.595 1.00 0.00 C ATOM 705 O PHE A 94 -2.629 2.881 1.581 1.00 0.00 O ATOM 706 CB PHE A 94 -4.089 5.383 1.811 1.00 0.00 C ATOM 707 CG PHE A 94 -3.004 6.355 1.446 1.00 0.00 C ATOM 708 CD1 PHE A 94 -3.257 7.403 0.576 1.00 0.00 C ATOM 709 CD2 PHE A 94 -1.730 6.221 1.975 1.00 0.00 C ATOM 710 CE1 PHE A 94 -2.261 8.299 0.240 1.00 0.00 C ATOM 711 CE2 PHE A 94 -0.729 7.115 1.642 1.00 0.00 C ATOM 712 CZ PHE A 94 -0.996 8.155 0.774 1.00 0.00 C ATOM 0 H PHE A 94 -5.888 3.693 2.014 1.00 0.00 H new ATOM 0 HA PHE A 94 -4.520 4.822 -0.219 1.00 0.00 H new ATOM 0 HB2 PHE A 94 -5.011 5.933 1.998 1.00 0.00 H new ATOM 0 HB3 PHE A 94 -3.821 4.884 2.742 1.00 0.00 H new ATOM 0 HD1 PHE A 94 -4.245 7.521 0.155 1.00 0.00 H new ATOM 0 HD2 PHE A 94 -1.517 5.409 2.655 1.00 0.00 H new ATOM 0 HE1 PHE A 94 -2.472 9.111 -0.440 1.00 0.00 H new ATOM 0 HE2 PHE A 94 0.260 7.000 2.060 1.00 0.00 H new ATOM 0 HZ PHE A 94 -0.216 8.855 0.513 1.00 0.00 H new ATOM 722 N CYS A 95 -2.665 3.248 -0.638 1.00 0.00 N ATOM 723 CA CYS A 95 -1.506 2.404 -0.907 1.00 0.00 C ATOM 724 C CYS A 95 -0.221 3.226 -0.893 1.00 0.00 C ATOM 725 O CYS A 95 0.100 3.912 -1.864 1.00 0.00 O ATOM 726 CB CYS A 95 -1.661 1.701 -2.258 1.00 0.00 C ATOM 727 SG CYS A 95 -0.264 0.640 -2.703 1.00 0.00 S ATOM 0 H CYS A 95 -3.071 3.684 -1.466 1.00 0.00 H new ATOM 0 HA CYS A 95 -1.445 1.652 -0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -2.569 1.099 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -1.793 2.454 -3.035 1.00 0.00 H new ATOM 0 HG CYS A 95 -0.143 0.602 -3.997 1.00 0.00 H new ATOM 732 N GLN A 96 0.511 3.150 0.212 1.00 0.00 N ATOM 733 CA GLN A 96 1.763 3.885 0.352 1.00 0.00 C ATOM 734 C GLN A 96 2.803 3.382 -0.645 1.00 0.00 C ATOM 735 O GLN A 96 3.708 4.119 -1.037 1.00 0.00 O ATOM 736 CB GLN A 96 2.300 3.752 1.777 1.00 0.00 C ATOM 737 CG GLN A 96 2.994 5.005 2.286 1.00 0.00 C ATOM 738 CD GLN A 96 3.999 4.712 3.382 1.00 0.00 C ATOM 739 OE1 GLN A 96 4.187 3.560 3.774 1.00 0.00 O ATOM 740 NE2 GLN A 96 4.649 5.755 3.885 1.00 0.00 N ATOM 0 H GLN A 96 0.259 2.587 1.024 1.00 0.00 H new ATOM 0 HA GLN A 96 1.564 4.936 0.143 1.00 0.00 H new ATOM 0 HB2 GLN A 96 1.475 3.507 2.446 1.00 0.00 H new ATOM 0 HB3 GLN A 96 3.000 2.918 1.816 1.00 0.00 H new ATOM 0 HG2 GLN A 96 3.501 5.497 1.456 1.00 0.00 H new ATOM 0 HG3 GLN A 96 2.246 5.703 2.662 1.00 0.00 H new ATOM 0 HE21 GLN A 96 4.461 6.693 3.530 1.00 0.00 H new ATOM 0 HE22 GLN A 96 5.336 5.619 4.627 1.00 0.00 H new ATOM 749 N GLN A 97 2.669 2.123 -1.052 1.00 0.00 N ATOM 750 CA GLN A 97 3.599 1.521 -2.002 1.00 0.00 C ATOM 751 C GLN A 97 3.649 2.322 -3.301 1.00 0.00 C ATOM 752 O GLN A 97 4.720 2.535 -3.869 1.00 0.00 O ATOM 753 CB GLN A 97 3.198 0.074 -2.293 1.00 0.00 C ATOM 754 CG GLN A 97 4.114 -0.955 -1.646 1.00 0.00 C ATOM 755 CD GLN A 97 4.483 -2.082 -2.590 1.00 0.00 C ATOM 756 OE1 GLN A 97 4.379 -3.257 -2.240 1.00 0.00 O ATOM 757 NE2 GLN A 97 4.917 -1.728 -3.794 1.00 0.00 N ATOM 0 H GLN A 97 1.925 1.500 -0.739 1.00 0.00 H new ATOM 0 HA GLN A 97 4.593 1.531 -1.555 1.00 0.00 H new ATOM 0 HB2 GLN A 97 2.179 -0.089 -1.943 1.00 0.00 H new ATOM 0 HB3 GLN A 97 3.194 -0.083 -3.372 1.00 0.00 H new ATOM 0 HG2 GLN A 97 5.023 -0.462 -1.302 1.00 0.00 H new ATOM 0 HG3 GLN A 97 3.624 -1.370 -0.765 1.00 0.00 H new ATOM 0 HE21 GLN A 97 4.987 -0.741 -4.041 1.00 0.00 H new ATOM 0 HE22 GLN A 97 5.180 -2.443 -4.472 1.00 0.00 H new ATOM 766 N CYS A 98 2.484 2.761 -3.767 1.00 0.00 N ATOM 767 CA CYS A 98 2.398 3.536 -5.001 1.00 0.00 C ATOM 768 C CYS A 98 1.933 4.968 -4.727 1.00 0.00 C ATOM 769 O CYS A 98 1.566 5.694 -5.649 1.00 0.00 O ATOM 770 CB CYS A 98 1.446 2.857 -5.984 1.00 0.00 C ATOM 771 SG CYS A 98 1.718 1.079 -6.170 1.00 0.00 S ATOM 0 H CYS A 98 1.588 2.594 -3.310 1.00 0.00 H new ATOM 0 HA CYS A 98 3.395 3.582 -5.439 1.00 0.00 H new ATOM 0 HB2 CYS A 98 0.421 3.024 -5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 98 1.548 3.333 -6.959 1.00 0.00 H new ATOM 0 HG CYS A 98 0.862 0.596 -7.021 1.00 0.00 H new ATOM 776 N SER A 99 1.954 5.367 -3.459 1.00 0.00 N ATOM 777 CA SER A 99 1.540 6.714 -3.069 1.00 0.00 C ATOM 778 C SER A 99 0.158 7.073 -3.617 1.00 0.00 C ATOM 779 O SER A 99 -0.212 8.247 -3.657 1.00 0.00 O ATOM 780 CB SER A 99 2.568 7.740 -3.552 1.00 0.00 C ATOM 781 OG SER A 99 2.339 9.008 -2.964 1.00 0.00 O ATOM 0 H SER A 99 2.253 4.778 -2.682 1.00 0.00 H new ATOM 0 HA SER A 99 1.481 6.733 -1.981 1.00 0.00 H new ATOM 0 HB2 SER A 99 3.573 7.397 -3.304 1.00 0.00 H new ATOM 0 HB3 SER A 99 2.519 7.825 -4.638 1.00 0.00 H new ATOM 0 HG SER A 99 1.381 9.211 -2.988 1.00 0.00 H new ATOM 787 N ARG A 100 -0.608 6.068 -4.033 1.00 0.00 N ATOM 788 CA ARG A 100 -1.946 6.301 -4.566 1.00 0.00 C ATOM 789 C ARG A 100 -2.962 5.368 -3.914 1.00 0.00 C ATOM 790 O ARG A 100 -2.604 4.518 -3.101 1.00 0.00 O ATOM 791 CB ARG A 100 -1.961 6.115 -6.086 1.00 0.00 C ATOM 792 CG ARG A 100 -1.390 4.784 -6.545 1.00 0.00 C ATOM 793 CD ARG A 100 -1.647 4.549 -8.024 1.00 0.00 C ATOM 794 NE ARG A 100 -1.074 5.609 -8.853 1.00 0.00 N ATOM 795 CZ ARG A 100 -0.825 5.479 -10.154 1.00 0.00 C ATOM 796 NH1 ARG A 100 -1.095 4.340 -10.780 1.00 0.00 N ATOM 797 NH2 ARG A 100 -0.303 6.492 -10.833 1.00 0.00 N ATOM 0 H ARG A 100 -0.326 5.088 -4.011 1.00 0.00 H new ATOM 0 HA ARG A 100 -2.224 7.329 -4.336 1.00 0.00 H new ATOM 0 HB2 ARG A 100 -2.987 6.203 -6.444 1.00 0.00 H new ATOM 0 HB3 ARG A 100 -1.393 6.922 -6.547 1.00 0.00 H new ATOM 0 HG2 ARG A 100 -0.317 4.761 -6.353 1.00 0.00 H new ATOM 0 HG3 ARG A 100 -1.835 3.976 -5.964 1.00 0.00 H new ATOM 0 HD2 ARG A 100 -1.223 3.589 -8.318 1.00 0.00 H new ATOM 0 HD3 ARG A 100 -2.721 4.490 -8.201 1.00 0.00 H new ATOM 0 HE ARG A 100 -0.852 6.500 -8.408 1.00 0.00 H new ATOM 0 HH11 ARG A 100 -1.496 3.557 -10.264 1.00 0.00 H new ATOM 0 HH12 ARG A 100 -0.901 4.248 -11.777 1.00 0.00 H new ATOM 0 HH21 ARG A 100 -0.093 7.370 -10.358 1.00 0.00 H new ATOM 0 HH22 ARG A 100 -0.112 6.393 -11.830 1.00 0.00 H new ATOM 811 N PHE A 101 -4.230 5.537 -4.272 1.00 0.00 N ATOM 812 CA PHE A 101 -5.298 4.712 -3.717 1.00 0.00 C ATOM 813 C PHE A 101 -5.575 3.501 -4.603 1.00 0.00 C ATOM 814 O PHE A 101 -5.305 3.521 -5.803 1.00 0.00 O ATOM 815 CB PHE A 101 -6.574 5.538 -3.552 1.00 0.00 C ATOM 816 CG PHE A 101 -6.712 6.166 -2.194 1.00 0.00 C ATOM 817 CD1 PHE A 101 -7.173 5.425 -1.118 1.00 0.00 C ATOM 818 CD2 PHE A 101 -6.378 7.495 -1.993 1.00 0.00 C ATOM 819 CE1 PHE A 101 -7.299 5.998 0.132 1.00 0.00 C ATOM 820 CE2 PHE A 101 -6.503 8.075 -0.746 1.00 0.00 C ATOM 821 CZ PHE A 101 -6.963 7.325 0.319 1.00 0.00 C ATOM 0 H PHE A 101 -4.544 6.237 -4.944 1.00 0.00 H new ATOM 0 HA PHE A 101 -4.973 4.355 -2.740 1.00 0.00 H new ATOM 0 HB2 PHE A 101 -6.590 6.322 -4.309 1.00 0.00 H new ATOM 0 HB3 PHE A 101 -7.437 4.899 -3.737 1.00 0.00 H new ATOM 0 HD1 PHE A 101 -7.437 4.387 -1.258 1.00 0.00 H new ATOM 0 HD2 PHE A 101 -6.015 8.085 -2.822 1.00 0.00 H new ATOM 0 HE1 PHE A 101 -7.660 5.409 0.963 1.00 0.00 H new ATOM 0 HE2 PHE A 101 -6.242 9.113 -0.604 1.00 0.00 H new ATOM 0 HZ PHE A 101 -7.060 7.775 1.296 1.00 0.00 H new ATOM 831 N HIS A 102 -6.120 2.449 -3.999 1.00 0.00 N ATOM 832 CA HIS A 102 -6.438 1.227 -4.729 1.00 0.00 C ATOM 833 C HIS A 102 -7.755 0.632 -4.240 1.00 0.00 C ATOM 834 O HIS A 102 -8.270 1.019 -3.191 1.00 0.00 O ATOM 835 CB HIS A 102 -5.313 0.202 -4.569 1.00 0.00 C ATOM 836 CG HIS A 102 -4.061 0.570 -5.300 1.00 0.00 C ATOM 837 ND1 HIS A 102 -4.058 1.343 -6.442 1.00 0.00 N ATOM 838 CD2 HIS A 102 -2.764 0.272 -5.046 1.00 0.00 C ATOM 839 CE1 HIS A 102 -2.815 1.503 -6.859 1.00 0.00 C ATOM 840 NE2 HIS A 102 -2.012 0.866 -6.030 1.00 0.00 N ATOM 0 H HIS A 102 -6.350 2.419 -3.006 1.00 0.00 H new ATOM 0 HA HIS A 102 -6.541 1.480 -5.784 1.00 0.00 H new ATOM 0 HB2 HIS A 102 -5.085 0.087 -3.509 1.00 0.00 H new ATOM 0 HB3 HIS A 102 -5.662 -0.767 -4.927 1.00 0.00 H new ATOM 0 HD1 HIS A 102 -4.886 1.731 -6.894 1.00 0.00 H new ATOM 0 HD2 HIS A 102 -2.391 -0.321 -4.224 1.00 0.00 H new ATOM 0 HE1 HIS A 102 -2.508 2.061 -7.731 1.00 0.00 H new ATOM 848 N ASP A 103 -8.294 -0.311 -5.004 1.00 0.00 N ATOM 849 CA ASP A 103 -9.550 -0.959 -4.647 1.00 0.00 C ATOM 850 C ASP A 103 -9.368 -1.853 -3.424 1.00 0.00 C ATOM 851 O ASP A 103 -8.288 -2.395 -3.193 1.00 0.00 O ATOM 852 CB ASP A 103 -10.075 -1.785 -5.823 1.00 0.00 C ATOM 853 CG ASP A 103 -11.515 -2.220 -5.624 1.00 0.00 C ATOM 854 OD1 ASP A 103 -11.771 -3.024 -4.704 1.00 0.00 O ATOM 855 OD2 ASP A 103 -12.386 -1.756 -6.392 1.00 0.00 O ATOM 0 H ASP A 103 -7.881 -0.644 -5.875 1.00 0.00 H new ATOM 0 HA ASP A 103 -10.276 -0.183 -4.406 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -9.998 -1.199 -6.739 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -9.447 -2.666 -5.955 1.00 0.00 H new ATOM 860 N LEU A 104 -10.434 -2.002 -2.642 1.00 0.00 N ATOM 861 CA LEU A 104 -10.391 -2.830 -1.442 1.00 0.00 C ATOM 862 C LEU A 104 -10.006 -4.267 -1.785 1.00 0.00 C ATOM 863 O LEU A 104 -9.385 -4.962 -0.982 1.00 0.00 O ATOM 864 CB LEU A 104 -11.747 -2.805 -0.732 1.00 0.00 C ATOM 865 CG LEU A 104 -11.679 -2.598 0.782 1.00 0.00 C ATOM 866 CD1 LEU A 104 -11.118 -1.222 1.107 1.00 0.00 C ATOM 867 CD2 LEU A 104 -13.055 -2.776 1.405 1.00 0.00 C ATOM 0 H LEU A 104 -11.336 -1.561 -2.818 1.00 0.00 H new ATOM 0 HA LEU A 104 -9.632 -2.421 -0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -12.353 -2.009 -1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -12.263 -3.744 -0.933 1.00 0.00 H new ATOM 0 HG LEU A 104 -11.011 -3.349 1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -11.077 -1.092 2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -10.114 -1.131 0.692 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -11.761 -0.455 0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -12.989 -2.625 2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -13.745 -2.048 0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -13.419 -3.783 1.201 1.00 0.00 H new ATOM 879 N GLN A 105 -10.379 -4.703 -2.984 1.00 0.00 N ATOM 880 CA GLN A 105 -10.072 -6.057 -3.435 1.00 0.00 C ATOM 881 C GLN A 105 -8.564 -6.257 -3.590 1.00 0.00 C ATOM 882 O GLN A 105 -8.086 -7.390 -3.654 1.00 0.00 O ATOM 883 CB GLN A 105 -10.776 -6.346 -4.762 1.00 0.00 C ATOM 884 CG GLN A 105 -12.149 -6.978 -4.596 1.00 0.00 C ATOM 885 CD GLN A 105 -12.622 -7.685 -5.851 1.00 0.00 C ATOM 886 OE1 GLN A 105 -13.711 -7.414 -6.357 1.00 0.00 O ATOM 887 NE2 GLN A 105 -11.802 -8.600 -6.361 1.00 0.00 N ATOM 0 H GLN A 105 -10.894 -4.139 -3.661 1.00 0.00 H new ATOM 0 HA GLN A 105 -10.434 -6.754 -2.679 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -10.878 -5.415 -5.320 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -10.150 -7.009 -5.360 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -12.119 -7.690 -3.772 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -12.870 -6.206 -4.325 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -10.908 -8.793 -5.909 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -12.067 -9.109 -7.204 1.00 0.00 H new ATOM 896 N GLU A 106 -7.821 -5.155 -3.649 1.00 0.00 N ATOM 897 CA GLU A 106 -6.371 -5.220 -3.796 1.00 0.00 C ATOM 898 C GLU A 106 -5.679 -5.098 -2.441 1.00 0.00 C ATOM 899 O GLU A 106 -4.592 -4.528 -2.339 1.00 0.00 O ATOM 900 CB GLU A 106 -5.882 -4.111 -4.731 1.00 0.00 C ATOM 901 CG GLU A 106 -5.933 -4.489 -6.203 1.00 0.00 C ATOM 902 CD GLU A 106 -5.899 -3.281 -7.117 1.00 0.00 C ATOM 903 OE1 GLU A 106 -4.981 -2.447 -6.966 1.00 0.00 O ATOM 904 OE2 GLU A 106 -6.792 -3.166 -7.983 1.00 0.00 O ATOM 0 H GLU A 106 -8.198 -4.209 -3.597 1.00 0.00 H new ATOM 0 HA GLU A 106 -6.119 -6.189 -4.227 1.00 0.00 H new ATOM 0 HB2 GLU A 106 -6.489 -3.220 -4.572 1.00 0.00 H new ATOM 0 HB3 GLU A 106 -4.857 -3.850 -4.467 1.00 0.00 H new ATOM 0 HG2 GLU A 106 -5.091 -5.140 -6.436 1.00 0.00 H new ATOM 0 HG3 GLU A 106 -6.841 -5.061 -6.396 1.00 0.00 H new ATOM 911 N PHE A 107 -6.315 -5.637 -1.407 1.00 0.00 N ATOM 912 CA PHE A 107 -5.759 -5.589 -0.059 1.00 0.00 C ATOM 913 C PHE A 107 -6.171 -6.819 0.743 1.00 0.00 C ATOM 914 O PHE A 107 -7.360 -7.062 0.960 1.00 0.00 O ATOM 915 CB PHE A 107 -6.220 -4.319 0.662 1.00 0.00 C ATOM 916 CG PHE A 107 -5.735 -3.052 0.016 1.00 0.00 C ATOM 917 CD1 PHE A 107 -4.408 -2.668 0.122 1.00 0.00 C ATOM 918 CD2 PHE A 107 -6.609 -2.244 -0.693 1.00 0.00 C ATOM 919 CE1 PHE A 107 -3.960 -1.502 -0.470 1.00 0.00 C ATOM 920 CE2 PHE A 107 -6.167 -1.076 -1.286 1.00 0.00 C ATOM 921 CZ PHE A 107 -4.841 -0.704 -1.175 1.00 0.00 C ATOM 0 H PHE A 107 -7.215 -6.112 -1.476 1.00 0.00 H new ATOM 0 HA PHE A 107 -4.672 -5.577 -0.142 1.00 0.00 H new ATOM 0 HB2 PHE A 107 -7.309 -4.306 0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 107 -5.869 -4.349 1.693 1.00 0.00 H new ATOM 0 HD1 PHE A 107 -3.716 -3.287 0.674 1.00 0.00 H new ATOM 0 HD2 PHE A 107 -7.647 -2.530 -0.783 1.00 0.00 H new ATOM 0 HE1 PHE A 107 -2.923 -1.215 -0.382 1.00 0.00 H new ATOM 0 HE2 PHE A 107 -6.858 -0.454 -1.836 1.00 0.00 H new ATOM 0 HZ PHE A 107 -4.494 0.208 -1.638 1.00 0.00 H new ATOM 931 N ASP A 108 -5.184 -7.594 1.180 1.00 0.00 N ATOM 932 CA ASP A 108 -5.445 -8.799 1.957 1.00 0.00 C ATOM 933 C ASP A 108 -6.073 -8.452 3.305 1.00 0.00 C ATOM 934 O ASP A 108 -6.064 -7.295 3.726 1.00 0.00 O ATOM 935 CB ASP A 108 -4.148 -9.586 2.168 1.00 0.00 C ATOM 936 CG ASP A 108 -4.267 -11.028 1.714 1.00 0.00 C ATOM 937 OD1 ASP A 108 -4.019 -11.294 0.519 1.00 0.00 O ATOM 938 OD2 ASP A 108 -4.607 -11.888 2.552 1.00 0.00 O ATOM 0 H ASP A 108 -4.196 -7.409 1.009 1.00 0.00 H new ATOM 0 HA ASP A 108 -6.148 -9.417 1.399 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -3.339 -9.101 1.621 1.00 0.00 H new ATOM 0 HB3 ASP A 108 -3.879 -9.561 3.224 1.00 0.00 H new ATOM 943 N GLU A 109 -6.618 -9.462 3.974 1.00 0.00 N ATOM 944 CA GLU A 109 -7.252 -9.264 5.274 1.00 0.00 C ATOM 945 C GLU A 109 -6.234 -8.800 6.310 1.00 0.00 C ATOM 946 O GLU A 109 -6.559 -8.026 7.210 1.00 0.00 O ATOM 947 CB GLU A 109 -7.921 -10.558 5.741 1.00 0.00 C ATOM 948 CG GLU A 109 -9.374 -10.680 5.313 1.00 0.00 C ATOM 949 CD GLU A 109 -10.072 -11.864 5.955 1.00 0.00 C ATOM 950 OE1 GLU A 109 -9.503 -12.975 5.928 1.00 0.00 O ATOM 951 OE2 GLU A 109 -11.190 -11.678 6.483 1.00 0.00 O ATOM 0 H GLU A 109 -6.634 -10.425 3.639 1.00 0.00 H new ATOM 0 HA GLU A 109 -8.012 -8.490 5.166 1.00 0.00 H new ATOM 0 HB2 GLU A 109 -7.363 -11.408 5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 109 -7.865 -10.614 6.828 1.00 0.00 H new ATOM 0 HG2 GLU A 109 -9.904 -9.764 5.574 1.00 0.00 H new ATOM 0 HG3 GLU A 109 -9.423 -10.778 4.229 1.00 0.00 H new ATOM 958 N ALA A 110 -5.001 -9.280 6.177 1.00 0.00 N ATOM 959 CA ALA A 110 -3.936 -8.913 7.103 1.00 0.00 C ATOM 960 C ALA A 110 -3.045 -7.830 6.510 1.00 0.00 C ATOM 961 O ALA A 110 -2.723 -6.844 7.174 1.00 0.00 O ATOM 962 CB ALA A 110 -3.111 -10.139 7.467 1.00 0.00 C ATOM 0 H ALA A 110 -4.716 -9.923 5.438 1.00 0.00 H new ATOM 0 HA ALA A 110 -4.394 -8.514 8.008 1.00 0.00 H new ATOM 0 HB1 ALA A 110 -2.319 -9.852 8.159 1.00 0.00 H new ATOM 0 HB2 ALA A 110 -3.753 -10.883 7.939 1.00 0.00 H new ATOM 0 HB3 ALA A 110 -2.669 -10.561 6.564 1.00 0.00 H new ATOM 968 N LYS A 111 -2.646 -8.019 5.256 1.00 0.00 N ATOM 969 CA LYS A 111 -1.790 -7.056 4.572 1.00 0.00 C ATOM 970 C LYS A 111 -2.557 -5.777 4.251 1.00 0.00 C ATOM 971 O LYS A 111 -3.706 -5.824 3.813 1.00 0.00 O ATOM 972 CB LYS A 111 -1.230 -7.664 3.285 1.00 0.00 C ATOM 973 CG LYS A 111 -0.243 -8.795 3.526 1.00 0.00 C ATOM 974 CD LYS A 111 -0.907 -10.154 3.385 1.00 0.00 C ATOM 975 CE LYS A 111 -0.405 -11.131 4.436 1.00 0.00 C ATOM 976 NZ LYS A 111 1.049 -11.412 4.285 1.00 0.00 N ATOM 0 H LYS A 111 -2.902 -8.830 4.693 1.00 0.00 H new ATOM 0 HA LYS A 111 -0.964 -6.806 5.238 1.00 0.00 H new ATOM 0 HB2 LYS A 111 -2.056 -8.037 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 111 -0.739 -6.881 2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 111 0.582 -8.717 2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 111 0.184 -8.700 4.524 1.00 0.00 H new ATOM 0 HD2 LYS A 111 -1.988 -10.043 3.476 1.00 0.00 H new ATOM 0 HD3 LYS A 111 -0.710 -10.555 2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 111 -0.595 -10.724 5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 111 -0.964 -12.063 4.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 1.337 -12.133 4.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 1.237 -11.760 3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 1.590 -10.539 4.449 1.00 0.00 H new ATOM 990 N ARG A 112 -1.910 -4.637 4.470 1.00 0.00 N ATOM 991 CA ARG A 112 -2.528 -3.344 4.202 1.00 0.00 C ATOM 992 C ARG A 112 -1.734 -2.574 3.151 1.00 0.00 C ATOM 993 O ARG A 112 -1.540 -1.363 3.264 1.00 0.00 O ATOM 994 CB ARG A 112 -2.628 -2.527 5.494 1.00 0.00 C ATOM 995 CG ARG A 112 -4.042 -2.075 5.822 1.00 0.00 C ATOM 996 CD ARG A 112 -4.936 -3.252 6.176 1.00 0.00 C ATOM 997 NE ARG A 112 -5.700 -3.013 7.397 1.00 0.00 N ATOM 998 CZ ARG A 112 -5.198 -3.144 8.623 1.00 0.00 C ATOM 999 NH1 ARG A 112 -3.933 -3.509 8.795 1.00 0.00 N ATOM 1000 NH2 ARG A 112 -5.961 -2.907 9.680 1.00 0.00 N ATOM 0 H ARG A 112 -0.958 -4.583 4.832 1.00 0.00 H new ATOM 0 HA ARG A 112 -3.532 -3.517 3.815 1.00 0.00 H new ATOM 0 HB2 ARG A 112 -2.245 -3.124 6.322 1.00 0.00 H new ATOM 0 HB3 ARG A 112 -1.986 -1.650 5.410 1.00 0.00 H new ATOM 0 HG2 ARG A 112 -4.016 -1.373 6.655 1.00 0.00 H new ATOM 0 HG3 ARG A 112 -4.462 -1.542 4.969 1.00 0.00 H new ATOM 0 HD2 ARG A 112 -5.622 -3.446 5.352 1.00 0.00 H new ATOM 0 HD3 ARG A 112 -4.325 -4.146 6.300 1.00 0.00 H new ATOM 0 HE ARG A 112 -6.675 -2.729 7.305 1.00 0.00 H new ATOM 0 HH11 ARG A 112 -3.340 -3.691 7.985 1.00 0.00 H new ATOM 0 HH12 ARG A 112 -3.554 -3.608 9.737 1.00 0.00 H new ATOM 0 HH21 ARG A 112 -6.933 -2.624 9.554 1.00 0.00 H new ATOM 0 HH22 ARG A 112 -5.576 -3.007 10.619 1.00 0.00 H new ATOM 1014 N SER A 113 -1.273 -3.289 2.129 1.00 0.00 N ATOM 1015 CA SER A 113 -0.495 -2.678 1.058 1.00 0.00 C ATOM 1016 C SER A 113 -0.871 -3.273 -0.296 1.00 0.00 C ATOM 1017 O SER A 113 -1.884 -3.961 -0.424 1.00 0.00 O ATOM 1018 CB SER A 113 1.001 -2.878 1.315 1.00 0.00 C ATOM 1019 OG SER A 113 1.250 -3.172 2.680 1.00 0.00 O ATOM 0 H SER A 113 -1.425 -4.292 2.021 1.00 0.00 H new ATOM 0 HA SER A 113 -0.719 -1.611 1.041 1.00 0.00 H new ATOM 0 HB2 SER A 113 1.375 -3.690 0.691 1.00 0.00 H new ATOM 0 HB3 SER A 113 1.546 -1.978 1.028 1.00 0.00 H new ATOM 0 HG SER A 113 2.212 -3.297 2.818 1.00 0.00 H new ATOM 1025 N CYS A 114 -0.046 -3.004 -1.304 1.00 0.00 N ATOM 1026 CA CYS A 114 -0.285 -3.512 -2.650 1.00 0.00 C ATOM 1027 C CYS A 114 0.069 -4.994 -2.738 1.00 0.00 C ATOM 1028 O CYS A 114 0.306 -5.646 -1.722 1.00 0.00 O ATOM 1029 CB CYS A 114 0.536 -2.713 -3.663 1.00 0.00 C ATOM 1030 SG CYS A 114 -0.322 -2.362 -5.213 1.00 0.00 S ATOM 0 H CYS A 114 0.796 -2.435 -1.213 1.00 0.00 H new ATOM 0 HA CYS A 114 -1.344 -3.398 -2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 114 0.835 -1.770 -3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 114 1.450 -3.263 -3.885 1.00 0.00 H new ATOM 0 HG CYS A 114 0.460 -1.681 -5.997 1.00 0.00 H new ATOM 1035 N ARG A 115 0.103 -5.521 -3.958 1.00 0.00 N ATOM 1036 CA ARG A 115 0.429 -6.926 -4.175 1.00 0.00 C ATOM 1037 C ARG A 115 1.815 -7.075 -4.796 1.00 0.00 C ATOM 1038 O ARG A 115 2.494 -8.081 -4.589 1.00 0.00 O ATOM 1039 CB ARG A 115 -0.618 -7.580 -5.078 1.00 0.00 C ATOM 1040 CG ARG A 115 -1.813 -8.135 -4.319 1.00 0.00 C ATOM 1041 CD ARG A 115 -2.939 -8.530 -5.262 1.00 0.00 C ATOM 1042 NE ARG A 115 -3.359 -9.915 -5.064 1.00 0.00 N ATOM 1043 CZ ARG A 115 -2.698 -10.966 -5.542 1.00 0.00 C ATOM 1044 NH1 ARG A 115 -1.585 -10.795 -6.245 1.00 0.00 N ATOM 1045 NH2 ARG A 115 -3.150 -12.192 -5.316 1.00 0.00 N ATOM 0 H ARG A 115 -0.091 -4.996 -4.811 1.00 0.00 H new ATOM 0 HA ARG A 115 0.429 -7.426 -3.206 1.00 0.00 H new ATOM 0 HB2 ARG A 115 -0.968 -6.847 -5.805 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -0.148 -8.387 -5.640 1.00 0.00 H new ATOM 0 HG2 ARG A 115 -1.504 -9.003 -3.736 1.00 0.00 H new ATOM 0 HG3 ARG A 115 -2.175 -7.389 -3.612 1.00 0.00 H new ATOM 0 HD2 ARG A 115 -3.791 -7.867 -5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 115 -2.613 -8.394 -6.293 1.00 0.00 H new ATOM 0 HE ARG A 115 -4.209 -10.086 -4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 115 -1.232 -9.854 -6.421 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -1.082 -11.604 -6.609 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -4.004 -12.329 -4.776 1.00 0.00 H new ATOM 0 HH22 ARG A 115 -2.643 -12.998 -5.682 1.00 0.00 H new ATOM 1059 N ARG A 116 2.229 -6.067 -5.558 1.00 0.00 N ATOM 1060 CA ARG A 116 3.531 -6.085 -6.210 1.00 0.00 C ATOM 1061 C ARG A 116 4.652 -5.894 -5.195 1.00 0.00 C ATOM 1062 O ARG A 116 4.641 -4.943 -4.413 1.00 0.00 O ATOM 1063 CB ARG A 116 3.603 -4.993 -7.280 1.00 0.00 C ATOM 1064 CG ARG A 116 4.392 -5.400 -8.514 1.00 0.00 C ATOM 1065 CD ARG A 116 3.640 -6.432 -9.338 1.00 0.00 C ATOM 1066 NE ARG A 116 4.031 -7.797 -8.997 1.00 0.00 N ATOM 1067 CZ ARG A 116 5.232 -8.310 -9.251 1.00 0.00 C ATOM 1068 NH1 ARG A 116 6.163 -7.575 -9.847 1.00 0.00 N ATOM 1069 NH2 ARG A 116 5.505 -9.562 -8.908 1.00 0.00 N ATOM 0 H ARG A 116 1.679 -5.227 -5.738 1.00 0.00 H new ATOM 0 HA ARG A 116 3.659 -7.058 -6.684 1.00 0.00 H new ATOM 0 HB2 ARG A 116 2.590 -4.722 -7.580 1.00 0.00 H new ATOM 0 HB3 ARG A 116 4.056 -4.101 -6.847 1.00 0.00 H new ATOM 0 HG2 ARG A 116 4.593 -4.520 -9.126 1.00 0.00 H new ATOM 0 HG3 ARG A 116 5.358 -5.806 -8.213 1.00 0.00 H new ATOM 0 HD2 ARG A 116 2.568 -6.312 -9.179 1.00 0.00 H new ATOM 0 HD3 ARG A 116 3.827 -6.256 -10.397 1.00 0.00 H new ATOM 0 HE ARG A 116 3.343 -8.392 -8.537 1.00 0.00 H new ATOM 0 HH11 ARG A 116 5.959 -6.612 -10.113 1.00 0.00 H new ATOM 0 HH12 ARG A 116 7.082 -7.974 -10.039 1.00 0.00 H new ATOM 0 HH21 ARG A 116 4.794 -10.132 -8.449 1.00 0.00 H new ATOM 0 HH22 ARG A 116 6.426 -9.955 -9.103 1.00 0.00 H new ATOM 1083 N ARG A 117 5.623 -6.803 -5.218 1.00 0.00 N ATOM 1084 CA ARG A 117 6.762 -6.745 -4.304 1.00 0.00 C ATOM 1085 C ARG A 117 6.368 -7.193 -2.901 1.00 0.00 C ATOM 1086 O ARG A 117 6.915 -8.161 -2.370 1.00 0.00 O ATOM 1087 CB ARG A 117 7.348 -5.331 -4.260 1.00 0.00 C ATOM 1088 CG ARG A 117 8.837 -5.279 -4.562 1.00 0.00 C ATOM 1089 CD ARG A 117 9.663 -5.748 -3.375 1.00 0.00 C ATOM 1090 NE ARG A 117 10.054 -7.150 -3.500 1.00 0.00 N ATOM 1091 CZ ARG A 117 11.053 -7.705 -2.817 1.00 0.00 C ATOM 1092 NH1 ARG A 117 11.762 -6.982 -1.959 1.00 0.00 N ATOM 1093 NH2 ARG A 117 11.342 -8.987 -2.990 1.00 0.00 N ATOM 0 H ARG A 117 5.644 -7.593 -5.863 1.00 0.00 H new ATOM 0 HA ARG A 117 7.522 -7.430 -4.680 1.00 0.00 H new ATOM 0 HB2 ARG A 117 6.818 -4.705 -4.978 1.00 0.00 H new ATOM 0 HB3 ARG A 117 7.171 -4.904 -3.273 1.00 0.00 H new ATOM 0 HG2 ARG A 117 9.056 -5.904 -5.428 1.00 0.00 H new ATOM 0 HG3 ARG A 117 9.121 -4.260 -4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 117 10.556 -5.129 -3.288 1.00 0.00 H new ATOM 0 HD3 ARG A 117 9.090 -5.612 -2.458 1.00 0.00 H new ATOM 0 HE ARG A 117 9.531 -7.738 -4.149 1.00 0.00 H new ATOM 0 HH11 ARG A 117 11.543 -5.996 -1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 117 12.526 -7.413 -1.439 1.00 0.00 H new ATOM 0 HH21 ARG A 117 10.799 -9.548 -3.646 1.00 0.00 H new ATOM 0 HH22 ARG A 117 12.107 -9.412 -2.467 1.00 0.00 H new ATOM 1107 N LEU A 118 5.422 -6.480 -2.306 1.00 0.00 N ATOM 1108 CA LEU A 118 4.950 -6.791 -0.958 1.00 0.00 C ATOM 1109 C LEU A 118 4.673 -8.285 -0.799 1.00 0.00 C ATOM 1110 O LEU A 118 5.122 -8.909 0.164 1.00 0.00 O ATOM 1111 CB LEU A 118 3.682 -5.991 -0.646 1.00 0.00 C ATOM 1112 CG LEU A 118 3.599 -5.432 0.775 1.00 0.00 C ATOM 1113 CD1 LEU A 118 3.895 -6.514 1.800 1.00 0.00 C ATOM 1114 CD2 LEU A 118 4.556 -4.260 0.942 1.00 0.00 C ATOM 0 H LEU A 118 4.962 -5.677 -2.736 1.00 0.00 H new ATOM 0 HA LEU A 118 5.735 -6.513 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 118 3.612 -5.162 -1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 118 2.816 -6.630 -0.819 1.00 0.00 H new ATOM 0 HG LEU A 118 2.583 -5.076 0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 118 3.830 -6.092 2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 118 3.169 -7.321 1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 118 4.899 -6.906 1.636 1.00 0.00 H new ATOM 0 HD21 LEU A 118 4.484 -3.874 1.959 1.00 0.00 H new ATOM 0 HD22 LEU A 118 5.576 -4.593 0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 118 4.294 -3.472 0.236 1.00 0.00 H new ATOM 1126 N ALA A 119 3.934 -8.852 -1.745 1.00 0.00 N ATOM 1127 CA ALA A 119 3.599 -10.272 -1.707 1.00 0.00 C ATOM 1128 C ALA A 119 4.858 -11.132 -1.728 1.00 0.00 C ATOM 1129 O ALA A 119 5.970 -10.630 -1.568 1.00 0.00 O ATOM 1130 CB ALA A 119 2.692 -10.631 -2.874 1.00 0.00 C ATOM 0 H ALA A 119 3.555 -8.351 -2.548 1.00 0.00 H new ATOM 0 HA ALA A 119 3.069 -10.472 -0.775 1.00 0.00 H new ATOM 0 HB1 ALA A 119 2.450 -11.693 -2.833 1.00 0.00 H new ATOM 0 HB2 ALA A 119 1.774 -10.047 -2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 119 3.202 -10.411 -3.812 1.00 0.00 H new