USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 461 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 1 ALA N :NH3+ -110:sc= 0.846 (180deg=0.00359) USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= -1.49 F(o=-3!,f=-0.65) USER MOD Single : A 3 GLN : amide:sc= -0.232 X(o=-0.23,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -2.17! C(o=-2.2!,f=-5.9!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0102) USER MOD Single : A 21 SER OG : rot 180:sc= -0.817 USER MOD Single : A 27 ASN : amide:sc= -1.41 K(o=-1.4,f=-7.8!) USER MOD Single : A 31 GLN : amide:sc= 0.0126 X(o=0.013,f=0.066) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 141:sc= 0.0427 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.52 USER MOD Single : A 46 GLN : amide:sc= -0.0308 K(o=-0.031,f=-1.5!) USER MOD Single : A 47 TYR OH : rot -144:sc= -2! USER MOD Single : A 50 SER OG : rot 90:sc= -1.61 USER MOD Single : A 52 HIS : no HE2:sc= -3.15! C(o=-3.1!,f=-6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.0504 USER MOD Single : A 58 THR OG1 : rot 80:sc= 0.86 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HE2:sc= -3.97! C(o=-4!,f=-3.6!) USER MOD Single : A 68 PGM O1 : rot 180:sc= 0 USER MOD Single : A 68 PGM O2 : rot -89:sc= 0.285 USER MOD Single : A 68 PGM O8 : rot 19:sc= -0.812 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.909 5.997 1.844 1.00 0.00 N ATOM 2 CA ALA A 1 12.282 6.265 1.342 1.00 0.00 C ATOM 3 C ALA A 1 12.811 5.083 0.537 1.00 0.00 C ATOM 4 O ALA A 1 13.584 4.270 1.044 1.00 0.00 O ATOM 5 CB ALA A 1 13.217 6.573 2.503 1.00 0.00 C ATOM 0 H1 ALA A 1 10.230 6.602 1.339 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.669 4.998 1.683 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.865 6.203 2.862 1.00 0.00 H new ATOM 0 HA ALA A 1 12.239 7.132 0.683 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.219 6.767 2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.856 7.451 3.038 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.246 5.721 3.182 1.00 0.00 H new ATOM 13 N CYS A 2 12.389 4.995 -0.720 1.00 0.00 N ATOM 14 CA CYS A 2 12.819 3.912 -1.598 1.00 0.00 C ATOM 15 C CYS A 2 12.675 4.310 -3.065 1.00 0.00 C ATOM 16 O CYS A 2 13.656 4.343 -3.808 1.00 0.00 O ATOM 17 CB CYS A 2 12.012 2.638 -1.321 1.00 0.00 C ATOM 18 SG CYS A 2 10.291 2.931 -0.796 1.00 0.00 S ATOM 0 H CYS A 2 11.749 5.661 -1.154 1.00 0.00 H new ATOM 0 HA CYS A 2 13.871 3.714 -1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.004 2.025 -2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.521 2.062 -0.548 1.00 0.00 H new ATOM 23 N GLN A 3 11.446 4.609 -3.476 1.00 0.00 N ATOM 24 CA GLN A 3 11.176 5.001 -4.853 1.00 0.00 C ATOM 25 C GLN A 3 9.834 5.720 -4.964 1.00 0.00 C ATOM 26 O GLN A 3 9.716 6.728 -5.660 1.00 0.00 O ATOM 27 CB GLN A 3 11.182 3.770 -5.757 1.00 0.00 C ATOM 28 CG GLN A 3 11.543 4.076 -7.201 1.00 0.00 C ATOM 29 CD GLN A 3 13.025 3.916 -7.477 1.00 0.00 C ATOM 30 OE1 GLN A 3 13.453 2.935 -8.086 1.00 0.00 O ATOM 31 NE2 GLN A 3 13.819 4.882 -7.028 1.00 0.00 N ATOM 0 H GLN A 3 10.623 4.587 -2.874 1.00 0.00 H new ATOM 0 HA GLN A 3 11.960 5.688 -5.172 1.00 0.00 H new ATOM 0 HB2 GLN A 3 11.890 3.042 -5.361 1.00 0.00 H new ATOM 0 HB3 GLN A 3 10.197 3.304 -5.729 1.00 0.00 H new ATOM 0 HG2 GLN A 3 10.981 3.415 -7.860 1.00 0.00 H new ATOM 0 HG3 GLN A 3 11.241 5.096 -7.439 1.00 0.00 H new ATOM 0 HE21 GLN A 3 13.422 5.677 -6.528 1.00 0.00 H new ATOM 0 HE22 GLN A 3 14.826 4.828 -7.183 1.00 0.00 H new ATOM 40 N ALA A 4 8.824 5.193 -4.276 1.00 0.00 N ATOM 41 CA ALA A 4 7.487 5.780 -4.298 1.00 0.00 C ATOM 42 C ALA A 4 6.817 5.577 -5.654 1.00 0.00 C ATOM 43 O ALA A 4 5.901 6.313 -6.020 1.00 0.00 O ATOM 44 CB ALA A 4 7.550 7.262 -3.955 1.00 0.00 C ATOM 0 H ALA A 4 8.907 4.359 -3.695 1.00 0.00 H new ATOM 0 HA ALA A 4 6.885 5.271 -3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.545 7.683 -3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.975 7.387 -2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.175 7.778 -4.684 1.00 0.00 H new ATOM 50 N SER A 5 7.279 4.575 -6.397 1.00 0.00 N ATOM 51 CA SER A 5 6.723 4.278 -7.713 1.00 0.00 C ATOM 52 C SER A 5 6.190 2.848 -7.784 1.00 0.00 C ATOM 53 O SER A 5 5.382 2.522 -8.653 1.00 0.00 O ATOM 54 CB SER A 5 7.785 4.491 -8.794 1.00 0.00 C ATOM 55 OG SER A 5 7.223 5.081 -9.953 1.00 0.00 O ATOM 0 H SER A 5 8.037 3.955 -6.110 1.00 0.00 H new ATOM 0 HA SER A 5 5.889 4.959 -7.884 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.580 5.129 -8.407 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.241 3.535 -9.053 1.00 0.00 H new ATOM 0 HG SER A 5 7.923 5.208 -10.627 1.00 0.00 H new ATOM 61 N GLN A 6 6.649 1.994 -6.871 1.00 0.00 N ATOM 62 CA GLN A 6 6.223 0.607 -6.839 1.00 0.00 C ATOM 63 C GLN A 6 4.810 0.466 -6.276 1.00 0.00 C ATOM 64 O GLN A 6 4.240 -0.625 -6.280 1.00 0.00 O ATOM 65 CB GLN A 6 7.200 -0.225 -6.006 1.00 0.00 C ATOM 66 CG GLN A 6 8.599 -0.289 -6.596 1.00 0.00 C ATOM 67 CD GLN A 6 8.828 -1.542 -7.419 1.00 0.00 C ATOM 68 OE1 GLN A 6 9.091 -2.615 -6.877 1.00 0.00 O ATOM 69 NE2 GLN A 6 8.729 -1.411 -8.737 1.00 0.00 N ATOM 0 H GLN A 6 7.318 2.245 -6.143 1.00 0.00 H new ATOM 0 HA GLN A 6 6.215 0.239 -7.865 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.257 0.194 -5.001 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.809 -1.238 -5.907 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.766 0.588 -7.222 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.332 -0.249 -5.790 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.509 -0.502 -9.144 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.873 -2.219 -9.342 1.00 0.00 H new ATOM 78 N LEU A 7 4.253 1.567 -5.780 1.00 0.00 N ATOM 79 CA LEU A 7 2.913 1.547 -5.203 1.00 0.00 C ATOM 80 C LEU A 7 1.944 2.416 -6.003 1.00 0.00 C ATOM 81 O LEU A 7 0.728 2.244 -5.911 1.00 0.00 O ATOM 82 CB LEU A 7 2.964 2.019 -3.749 1.00 0.00 C ATOM 83 CG LEU A 7 4.239 1.638 -2.991 1.00 0.00 C ATOM 84 CD1 LEU A 7 4.341 2.419 -1.690 1.00 0.00 C ATOM 85 CD2 LEU A 7 4.269 0.140 -2.720 1.00 0.00 C ATOM 0 H LEU A 7 4.707 2.480 -5.766 1.00 0.00 H new ATOM 0 HA LEU A 7 2.547 0.521 -5.239 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.858 3.104 -3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.106 1.606 -3.218 1.00 0.00 H new ATOM 0 HG LEU A 7 5.098 1.893 -3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.253 2.135 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.365 3.487 -1.908 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.478 2.196 -1.063 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.182 -0.114 -2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.403 -0.139 -2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.244 -0.401 -3.666 1.00 0.00 H new ATOM 97 N ALA A 8 2.482 3.349 -6.786 1.00 0.00 N ATOM 98 CA ALA A 8 1.656 4.238 -7.595 1.00 0.00 C ATOM 99 C ALA A 8 0.617 3.460 -8.390 1.00 0.00 C ATOM 100 O ALA A 8 -0.571 3.780 -8.370 1.00 0.00 O ATOM 101 CB ALA A 8 2.527 5.066 -8.528 1.00 0.00 C ATOM 0 H ALA A 8 3.486 3.508 -6.876 1.00 0.00 H new ATOM 0 HA ALA A 8 1.125 4.909 -6.919 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.897 5.725 -9.125 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.223 5.665 -7.940 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.086 4.403 -9.188 1.00 0.00 H new ATOM 107 N VAL A 9 1.082 2.439 -9.087 1.00 0.00 N ATOM 108 CA VAL A 9 0.215 1.598 -9.898 1.00 0.00 C ATOM 109 C VAL A 9 -0.902 0.979 -9.061 1.00 0.00 C ATOM 110 O VAL A 9 -1.947 0.595 -9.586 1.00 0.00 O ATOM 111 CB VAL A 9 1.013 0.473 -10.588 1.00 0.00 C ATOM 112 CG1 VAL A 9 1.661 -0.438 -9.557 1.00 0.00 C ATOM 113 CG2 VAL A 9 0.118 -0.322 -11.527 1.00 0.00 C ATOM 0 H VAL A 9 2.065 2.169 -9.108 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.226 2.242 -10.659 1.00 0.00 H new ATOM 0 HB VAL A 9 1.805 0.930 -11.181 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.219 -1.224 -10.066 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.340 0.143 -8.933 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.889 -0.887 -8.932 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.700 -1.111 -12.004 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.700 -0.767 -10.960 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.288 0.341 -12.291 1.00 0.00 H new ATOM 123 N CYS A 10 -0.671 0.885 -7.757 1.00 0.00 N ATOM 124 CA CYS A 10 -1.651 0.311 -6.842 1.00 0.00 C ATOM 125 C CYS A 10 -2.705 1.343 -6.469 1.00 0.00 C ATOM 126 O CYS A 10 -3.870 1.012 -6.249 1.00 0.00 O ATOM 127 CB CYS A 10 -0.957 -0.183 -5.577 1.00 0.00 C ATOM 128 SG CYS A 10 -1.845 -1.520 -4.715 1.00 0.00 S ATOM 0 H CYS A 10 0.189 1.200 -7.308 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.137 -0.526 -7.343 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.042 -0.533 -5.837 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.832 0.656 -4.893 1.00 0.00 H new ATOM 133 N ALA A 11 -2.277 2.598 -6.395 1.00 0.00 N ATOM 134 CA ALA A 11 -3.165 3.702 -6.044 1.00 0.00 C ATOM 135 C ALA A 11 -4.487 3.613 -6.795 1.00 0.00 C ATOM 136 O ALA A 11 -5.525 4.063 -6.309 1.00 0.00 O ATOM 137 CB ALA A 11 -2.486 5.035 -6.323 1.00 0.00 C ATOM 0 H ALA A 11 -1.313 2.878 -6.575 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.382 3.631 -4.978 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.160 5.849 -6.057 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.574 5.110 -5.731 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.237 5.102 -7.382 1.00 0.00 H new ATOM 143 N SER A 12 -4.438 3.024 -7.981 1.00 0.00 N ATOM 144 CA SER A 12 -5.624 2.865 -8.809 1.00 0.00 C ATOM 145 C SER A 12 -6.731 2.147 -8.042 1.00 0.00 C ATOM 146 O SER A 12 -7.890 2.560 -8.072 1.00 0.00 O ATOM 147 CB SER A 12 -5.282 2.088 -10.082 1.00 0.00 C ATOM 148 OG SER A 12 -4.973 2.967 -11.150 1.00 0.00 O ATOM 0 H SER A 12 -3.585 2.647 -8.393 1.00 0.00 H new ATOM 0 HA SER A 12 -5.982 3.858 -9.083 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.435 1.429 -9.893 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.123 1.453 -10.361 1.00 0.00 H new ATOM 0 HG SER A 12 -4.757 2.445 -11.951 1.00 0.00 H new ATOM 154 N ALA A 13 -6.363 1.069 -7.356 1.00 0.00 N ATOM 155 CA ALA A 13 -7.317 0.291 -6.582 1.00 0.00 C ATOM 156 C ALA A 13 -7.620 0.957 -5.243 1.00 0.00 C ATOM 157 O ALA A 13 -8.704 0.788 -4.687 1.00 0.00 O ATOM 158 CB ALA A 13 -6.792 -1.121 -6.365 1.00 0.00 C ATOM 0 H ALA A 13 -5.407 0.716 -7.322 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.247 0.240 -7.148 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.516 -1.693 -5.784 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.638 -1.604 -7.330 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.846 -1.078 -5.825 1.00 0.00 H new ATOM 164 N ILE A 14 -6.656 1.715 -4.728 1.00 0.00 N ATOM 165 CA ILE A 14 -6.826 2.404 -3.455 1.00 0.00 C ATOM 166 C ILE A 14 -7.832 3.547 -3.588 1.00 0.00 C ATOM 167 O ILE A 14 -8.885 3.539 -2.950 1.00 0.00 O ATOM 168 CB ILE A 14 -5.477 2.957 -2.932 1.00 0.00 C ATOM 169 CG1 ILE A 14 -4.647 1.838 -2.296 1.00 0.00 C ATOM 170 CG2 ILE A 14 -5.694 4.083 -1.929 1.00 0.00 C ATOM 171 CD1 ILE A 14 -3.736 1.130 -3.276 1.00 0.00 C ATOM 0 H ILE A 14 -5.751 1.867 -5.173 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.205 1.676 -2.738 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.931 3.361 -3.785 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.045 2.257 -1.490 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.320 1.108 -1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.729 4.450 -1.580 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -6.240 4.896 -2.407 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.268 3.709 -1.081 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.179 0.350 -2.757 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.334 0.682 -4.070 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.039 1.848 -3.708 1.00 0.00 H new ATOM 183 N LEU A 15 -7.493 4.531 -4.414 1.00 0.00 N ATOM 184 CA LEU A 15 -8.358 5.687 -4.625 1.00 0.00 C ATOM 185 C LEU A 15 -9.618 5.304 -5.397 1.00 0.00 C ATOM 186 O LEU A 15 -10.704 5.213 -4.824 1.00 0.00 O ATOM 187 CB LEU A 15 -7.600 6.783 -5.375 1.00 0.00 C ATOM 188 CG LEU A 15 -6.422 7.393 -4.613 1.00 0.00 C ATOM 189 CD1 LEU A 15 -5.281 7.721 -5.564 1.00 0.00 C ATOM 190 CD2 LEU A 15 -6.864 8.638 -3.858 1.00 0.00 C ATOM 0 H LEU A 15 -6.625 4.551 -4.949 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.660 6.062 -3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.231 6.371 -6.314 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.300 7.579 -5.629 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.064 6.660 -3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.453 8.154 -5.003 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.947 6.809 -6.059 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.625 8.435 -6.312 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.014 9.059 -3.321 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.249 9.374 -4.564 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.647 8.374 -3.147 1.00 0.00 H new ATOM 202 N SER A 16 -9.468 5.087 -6.700 1.00 0.00 N ATOM 203 CA SER A 16 -10.595 4.721 -7.552 1.00 0.00 C ATOM 204 C SER A 16 -11.343 3.514 -6.991 1.00 0.00 C ATOM 205 O SER A 16 -12.513 3.614 -6.621 1.00 0.00 O ATOM 206 CB SER A 16 -10.110 4.422 -8.973 1.00 0.00 C ATOM 207 OG SER A 16 -10.388 5.504 -9.845 1.00 0.00 O ATOM 0 H SER A 16 -8.576 5.158 -7.190 1.00 0.00 H new ATOM 0 HA SER A 16 -11.283 5.566 -7.578 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.038 4.227 -8.961 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.594 3.519 -9.343 1.00 0.00 H new ATOM 0 HG SER A 16 -10.067 5.289 -10.746 1.00 0.00 H new ATOM 213 N GLY A 17 -10.662 2.374 -6.936 1.00 0.00 N ATOM 214 CA GLY A 17 -11.282 1.167 -6.422 1.00 0.00 C ATOM 215 C GLY A 17 -11.863 0.304 -7.525 1.00 0.00 C ATOM 216 O GLY A 17 -12.876 -0.367 -7.330 1.00 0.00 O ATOM 0 H GLY A 17 -9.694 2.265 -7.238 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.544 0.591 -5.864 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.072 1.437 -5.721 1.00 0.00 H new ATOM 220 N ALA A 18 -11.219 0.325 -8.687 1.00 0.00 N ATOM 221 CA ALA A 18 -11.675 -0.458 -9.827 1.00 0.00 C ATOM 222 C ALA A 18 -11.564 -1.948 -9.549 1.00 0.00 C ATOM 223 O ALA A 18 -12.532 -2.696 -9.685 1.00 0.00 O ATOM 224 CB ALA A 18 -10.878 -0.091 -11.070 1.00 0.00 C ATOM 0 H ALA A 18 -10.379 0.876 -8.863 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.726 -0.225 -9.999 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.229 -0.683 -11.915 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.012 0.968 -11.289 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.821 -0.295 -10.898 1.00 0.00 H new ATOM 230 N LYS A 19 -10.373 -2.365 -9.159 1.00 0.00 N ATOM 231 CA LYS A 19 -10.104 -3.766 -8.853 1.00 0.00 C ATOM 232 C LYS A 19 -8.641 -3.964 -8.465 1.00 0.00 C ATOM 233 O LYS A 19 -7.783 -3.154 -8.816 1.00 0.00 O ATOM 234 CB LYS A 19 -10.449 -4.655 -10.053 1.00 0.00 C ATOM 235 CG LYS A 19 -10.120 -4.028 -11.399 1.00 0.00 C ATOM 236 CD LYS A 19 -8.676 -3.556 -11.459 1.00 0.00 C ATOM 237 CE LYS A 19 -8.253 -3.234 -12.883 1.00 0.00 C ATOM 238 NZ LYS A 19 -9.071 -2.138 -13.471 1.00 0.00 N ATOM 0 H LYS A 19 -9.567 -1.750 -9.045 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.731 -4.052 -8.009 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.910 -5.598 -9.961 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.513 -4.892 -10.024 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.299 -4.753 -12.192 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.787 -3.185 -11.581 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.555 -2.671 -10.834 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.023 -4.327 -11.050 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.201 -2.948 -12.893 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.346 -4.128 -13.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.718 -1.914 -14.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.064 -2.440 -13.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.003 -1.293 -12.869 1.00 0.00 H new ATOM 252 N PRO A 20 -8.334 -5.050 -7.735 1.00 0.00 N ATOM 253 CA PRO A 20 -6.965 -5.348 -7.304 1.00 0.00 C ATOM 254 C PRO A 20 -6.067 -5.740 -8.472 1.00 0.00 C ATOM 255 O PRO A 20 -6.505 -5.768 -9.622 1.00 0.00 O ATOM 256 CB PRO A 20 -7.140 -6.527 -6.344 1.00 0.00 C ATOM 257 CG PRO A 20 -8.410 -7.178 -6.771 1.00 0.00 C ATOM 258 CD PRO A 20 -9.294 -6.070 -7.273 1.00 0.00 C ATOM 0 HA PRO A 20 -6.483 -4.483 -6.849 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.300 -7.218 -6.409 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -7.197 -6.190 -5.309 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.227 -7.916 -7.552 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.878 -7.704 -5.939 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.942 -6.408 -8.082 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.942 -5.685 -6.486 1.00 0.00 H new ATOM 266 N SER A 21 -4.809 -6.044 -8.170 1.00 0.00 N ATOM 267 CA SER A 21 -3.853 -6.436 -9.195 1.00 0.00 C ATOM 268 C SER A 21 -2.641 -7.123 -8.575 1.00 0.00 C ATOM 269 O SER A 21 -2.038 -6.611 -7.632 1.00 0.00 O ATOM 270 CB SER A 21 -3.405 -5.216 -10.002 1.00 0.00 C ATOM 271 OG SER A 21 -4.340 -4.157 -9.889 1.00 0.00 O ATOM 0 H SER A 21 -4.429 -6.026 -7.223 1.00 0.00 H new ATOM 0 HA SER A 21 -4.346 -7.142 -9.863 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.429 -4.882 -9.650 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.289 -5.492 -11.050 1.00 0.00 H new ATOM 0 HG SER A 21 -4.029 -3.389 -10.413 1.00 0.00 H new ATOM 277 N GLY A 22 -2.290 -8.288 -9.112 1.00 0.00 N ATOM 278 CA GLY A 22 -1.151 -9.027 -8.600 1.00 0.00 C ATOM 279 C GLY A 22 0.129 -8.216 -8.636 1.00 0.00 C ATOM 280 O GLY A 22 1.025 -8.421 -7.819 1.00 0.00 O ATOM 0 H GLY A 22 -2.774 -8.733 -9.892 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.353 -9.336 -7.574 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.018 -9.936 -9.186 1.00 0.00 H new ATOM 284 N GLU A 23 0.215 -7.292 -9.590 1.00 0.00 N ATOM 285 CA GLU A 23 1.383 -6.448 -9.739 1.00 0.00 C ATOM 286 C GLU A 23 1.697 -5.717 -8.438 1.00 0.00 C ATOM 287 O GLU A 23 2.844 -5.685 -7.991 1.00 0.00 O ATOM 288 CB GLU A 23 1.139 -5.443 -10.859 1.00 0.00 C ATOM 289 CG GLU A 23 2.412 -4.962 -11.513 1.00 0.00 C ATOM 290 CD GLU A 23 2.382 -3.483 -11.844 1.00 0.00 C ATOM 291 OE1 GLU A 23 1.305 -2.984 -12.235 1.00 0.00 O ATOM 292 OE2 GLU A 23 3.434 -2.823 -11.713 1.00 0.00 O ATOM 0 H GLU A 23 -0.521 -7.113 -10.274 1.00 0.00 H new ATOM 0 HA GLU A 23 2.240 -7.074 -9.988 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.499 -5.899 -11.615 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.598 -4.586 -10.458 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.254 -5.164 -10.851 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.582 -5.531 -12.427 1.00 0.00 H new ATOM 299 N CYS A 24 0.667 -5.129 -7.835 1.00 0.00 N ATOM 300 CA CYS A 24 0.827 -4.395 -6.586 1.00 0.00 C ATOM 301 C CYS A 24 1.488 -5.264 -5.522 1.00 0.00 C ATOM 302 O CYS A 24 2.197 -4.766 -4.648 1.00 0.00 O ATOM 303 CB CYS A 24 -0.529 -3.891 -6.084 1.00 0.00 C ATOM 304 SG CYS A 24 -0.445 -2.976 -4.510 1.00 0.00 S ATOM 0 H CYS A 24 -0.288 -5.147 -8.193 1.00 0.00 H new ATOM 0 HA CYS A 24 1.473 -3.539 -6.780 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.969 -3.246 -6.844 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.199 -4.742 -5.962 1.00 0.00 H new ATOM 309 N CYS A 25 1.249 -6.564 -5.608 1.00 0.00 N ATOM 310 CA CYS A 25 1.817 -7.514 -4.660 1.00 0.00 C ATOM 311 C CYS A 25 3.289 -7.767 -4.973 1.00 0.00 C ATOM 312 O CYS A 25 4.106 -7.937 -4.068 1.00 0.00 O ATOM 313 CB CYS A 25 1.029 -8.828 -4.698 1.00 0.00 C ATOM 314 SG CYS A 25 1.759 -10.183 -3.721 1.00 0.00 S ATOM 0 H CYS A 25 0.663 -6.988 -6.327 1.00 0.00 H new ATOM 0 HA CYS A 25 1.748 -7.091 -3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.018 -8.640 -4.335 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.940 -9.153 -5.735 1.00 0.00 H new ATOM 319 N GLY A 26 3.618 -7.788 -6.260 1.00 0.00 N ATOM 320 CA GLY A 26 4.990 -8.016 -6.672 1.00 0.00 C ATOM 321 C GLY A 26 5.845 -6.768 -6.568 1.00 0.00 C ATOM 322 O GLY A 26 7.044 -6.848 -6.305 1.00 0.00 O ATOM 0 H GLY A 26 2.958 -7.651 -7.026 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.425 -8.802 -6.055 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.002 -8.375 -7.701 1.00 0.00 H new ATOM 326 N ASN A 27 5.227 -5.610 -6.781 1.00 0.00 N ATOM 327 CA ASN A 27 5.937 -4.344 -6.716 1.00 0.00 C ATOM 328 C ASN A 27 6.422 -4.064 -5.307 1.00 0.00 C ATOM 329 O ASN A 27 7.622 -3.944 -5.062 1.00 0.00 O ATOM 330 CB ASN A 27 5.041 -3.204 -7.202 1.00 0.00 C ATOM 331 CG ASN A 27 4.711 -3.319 -8.677 1.00 0.00 C ATOM 332 OD1 ASN A 27 3.561 -3.550 -9.052 1.00 0.00 O ATOM 333 ND2 ASN A 27 5.721 -3.157 -9.522 1.00 0.00 N ATOM 0 H ASN A 27 4.234 -5.526 -7.000 1.00 0.00 H new ATOM 0 HA ASN A 27 6.807 -4.412 -7.369 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.117 -3.200 -6.625 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.537 -2.251 -7.016 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.560 -3.222 -10.527 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.658 -2.967 -9.166 1.00 0.00 H new ATOM 340 N LEU A 28 5.482 -3.965 -4.385 1.00 0.00 N ATOM 341 CA LEU A 28 5.810 -3.704 -2.991 1.00 0.00 C ATOM 342 C LEU A 28 6.880 -4.673 -2.504 1.00 0.00 C ATOM 343 O LEU A 28 7.654 -4.360 -1.599 1.00 0.00 O ATOM 344 CB LEU A 28 4.566 -3.805 -2.109 1.00 0.00 C ATOM 345 CG LEU A 28 4.003 -5.214 -1.958 1.00 0.00 C ATOM 346 CD1 LEU A 28 4.677 -5.942 -0.803 1.00 0.00 C ATOM 347 CD2 LEU A 28 2.495 -5.168 -1.759 1.00 0.00 C ATOM 0 H LEU A 28 4.484 -4.061 -4.574 1.00 0.00 H new ATOM 0 HA LEU A 28 6.198 -2.688 -2.921 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.807 -3.417 -1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.790 -3.161 -2.524 1.00 0.00 H new ATOM 0 HG LEU A 28 4.211 -5.766 -2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.261 -6.945 -0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.749 -6.009 -0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.505 -5.393 0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.111 -6.183 -1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.264 -4.597 -0.860 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.029 -4.692 -2.621 1.00 0.00 H new ATOM 359 N ARG A 29 6.918 -5.851 -3.120 1.00 0.00 N ATOM 360 CA ARG A 29 7.891 -6.869 -2.765 1.00 0.00 C ATOM 361 C ARG A 29 9.296 -6.305 -2.808 1.00 0.00 C ATOM 362 O ARG A 29 10.099 -6.533 -1.903 1.00 0.00 O ATOM 363 CB ARG A 29 7.769 -8.073 -3.698 1.00 0.00 C ATOM 364 CG ARG A 29 7.534 -9.378 -2.960 1.00 0.00 C ATOM 365 CD ARG A 29 6.307 -10.109 -3.478 1.00 0.00 C ATOM 366 NE ARG A 29 5.438 -10.544 -2.389 1.00 0.00 N ATOM 367 CZ ARG A 29 4.570 -11.550 -2.486 1.00 0.00 C ATOM 368 NH1 ARG A 29 4.441 -12.218 -3.626 1.00 0.00 N ATOM 369 NH2 ARG A 29 3.828 -11.886 -1.440 1.00 0.00 N ATOM 0 H ARG A 29 6.282 -6.121 -3.870 1.00 0.00 H new ATOM 0 HA ARG A 29 7.686 -7.198 -1.746 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.948 -7.904 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.679 -8.158 -4.293 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.410 -10.018 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.414 -9.177 -1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.750 -9.455 -4.149 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.619 -10.974 -4.063 1.00 0.00 H new ATOM 0 HE ARG A 29 5.499 -10.048 -1.500 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.008 -11.962 -4.434 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.775 -12.987 -3.694 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.922 -11.375 -0.563 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.163 -12.656 -1.513 1.00 0.00 H new ATOM 383 N ALA A 30 9.580 -5.549 -3.854 1.00 0.00 N ATOM 384 CA ALA A 30 10.882 -4.927 -4.003 1.00 0.00 C ATOM 385 C ALA A 30 11.203 -4.083 -2.774 1.00 0.00 C ATOM 386 O ALA A 30 12.366 -3.830 -2.460 1.00 0.00 O ATOM 387 CB ALA A 30 10.928 -4.077 -5.264 1.00 0.00 C ATOM 0 H ALA A 30 8.926 -5.352 -4.612 1.00 0.00 H new ATOM 0 HA ALA A 30 11.635 -5.710 -4.094 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.913 -3.619 -5.358 1.00 0.00 H new ATOM 0 HB2 ALA A 30 10.735 -4.705 -6.134 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.169 -3.297 -5.205 1.00 0.00 H new ATOM 393 N GLN A 31 10.150 -3.660 -2.078 1.00 0.00 N ATOM 394 CA GLN A 31 10.290 -2.853 -0.873 1.00 0.00 C ATOM 395 C GLN A 31 10.606 -3.733 0.329 1.00 0.00 C ATOM 396 O GLN A 31 11.727 -3.728 0.839 1.00 0.00 O ATOM 397 CB GLN A 31 9.014 -2.042 -0.619 1.00 0.00 C ATOM 398 CG GLN A 31 8.394 -1.463 -1.881 1.00 0.00 C ATOM 399 CD GLN A 31 8.766 -0.011 -2.091 1.00 0.00 C ATOM 400 OE1 GLN A 31 9.849 0.300 -2.587 1.00 0.00 O ATOM 401 NE2 GLN A 31 7.867 0.887 -1.714 1.00 0.00 N ATOM 0 H GLN A 31 9.184 -3.866 -2.333 1.00 0.00 H new ATOM 0 HA GLN A 31 11.119 -2.160 -1.020 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.281 -2.680 -0.125 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.243 -1.228 0.069 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.718 -2.047 -2.743 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.309 -1.553 -1.824 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.982 0.583 -1.307 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.060 1.882 -1.831 1.00 0.00 H new ATOM 410 N GLN A 32 9.608 -4.491 0.778 1.00 0.00 N ATOM 411 CA GLN A 32 9.766 -5.382 1.918 1.00 0.00 C ATOM 412 C GLN A 32 10.392 -4.670 3.115 1.00 0.00 C ATOM 413 O GLN A 32 10.913 -5.309 4.029 1.00 0.00 O ATOM 414 CB GLN A 32 10.605 -6.580 1.514 1.00 0.00 C ATOM 415 CG GLN A 32 10.110 -7.881 2.116 1.00 0.00 C ATOM 416 CD GLN A 32 9.713 -8.899 1.066 1.00 0.00 C ATOM 417 OE1 GLN A 32 8.548 -8.698 0.462 1.00 0.00 O flip ATOM 418 NE2 GLN A 32 10.444 -9.853 0.801 1.00 0.00 N flip ATOM 0 H GLN A 32 8.676 -4.503 0.364 1.00 0.00 H new ATOM 0 HA GLN A 32 8.775 -5.717 2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.606 -6.666 0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.637 -6.414 1.821 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.890 -8.304 2.749 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.254 -7.676 2.759 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.331 -9.967 1.291 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.163 -10.529 0.091 1.00 0.00 H new ATOM 427 N GLY A 33 10.330 -3.345 3.102 1.00 0.00 N ATOM 428 CA GLY A 33 10.885 -2.561 4.190 1.00 0.00 C ATOM 429 C GLY A 33 10.724 -1.072 3.962 1.00 0.00 C ATOM 430 O GLY A 33 11.529 -0.273 4.441 1.00 0.00 O ATOM 0 H GLY A 33 9.904 -2.797 2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.395 -2.839 5.123 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.943 -2.797 4.303 1.00 0.00 H new ATOM 434 N CYS A 34 9.689 -0.697 3.215 1.00 0.00 N ATOM 435 CA CYS A 34 9.434 0.690 2.911 1.00 0.00 C ATOM 436 C CYS A 34 7.954 1.029 3.027 1.00 0.00 C ATOM 437 O CYS A 34 7.588 2.138 3.414 1.00 0.00 O ATOM 438 CB CYS A 34 9.915 0.996 1.508 1.00 0.00 C ATOM 439 SG CYS A 34 10.370 2.737 1.222 1.00 0.00 S ATOM 0 H CYS A 34 9.014 -1.347 2.811 1.00 0.00 H new ATOM 0 HA CYS A 34 9.975 1.298 3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 34 10.779 0.368 1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.133 0.718 0.802 1.00 0.00 H new ATOM 444 N PHE A 35 7.108 0.071 2.672 1.00 0.00 N ATOM 445 CA PHE A 35 5.663 0.274 2.719 1.00 0.00 C ATOM 446 C PHE A 35 5.217 0.762 4.086 1.00 0.00 C ATOM 447 O PHE A 35 4.516 1.766 4.211 1.00 0.00 O ATOM 448 CB PHE A 35 4.896 -1.007 2.363 1.00 0.00 C ATOM 449 CG PHE A 35 5.556 -2.301 2.766 1.00 0.00 C ATOM 450 CD1 PHE A 35 5.434 -2.778 4.062 1.00 0.00 C ATOM 451 CD2 PHE A 35 6.266 -3.060 1.845 1.00 0.00 C ATOM 452 CE1 PHE A 35 6.011 -3.976 4.435 1.00 0.00 C ATOM 453 CE2 PHE A 35 6.838 -4.260 2.213 1.00 0.00 C ATOM 454 CZ PHE A 35 6.714 -4.719 3.508 1.00 0.00 C ATOM 0 H PHE A 35 7.395 -0.853 2.349 1.00 0.00 H new ATOM 0 HA PHE A 35 5.433 1.037 1.975 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.913 -0.961 2.832 1.00 0.00 H new ATOM 0 HB3 PHE A 35 4.735 -1.024 1.285 1.00 0.00 H new ATOM 0 HD1 PHE A 35 4.880 -2.205 4.790 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.371 -2.707 0.830 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.912 -4.331 5.450 1.00 0.00 H new ATOM 0 HE2 PHE A 35 7.384 -4.842 1.485 1.00 0.00 H new ATOM 0 HZ PHE A 35 7.166 -5.657 3.796 1.00 0.00 H new ATOM 464 N CYS A 36 5.628 0.032 5.098 1.00 0.00 N ATOM 465 CA CYS A 36 5.284 0.352 6.481 1.00 0.00 C ATOM 466 C CYS A 36 5.612 1.806 6.810 1.00 0.00 C ATOM 467 O CYS A 36 4.863 2.475 7.521 1.00 0.00 O ATOM 468 CB CYS A 36 6.025 -0.578 7.443 1.00 0.00 C ATOM 469 SG CYS A 36 5.137 -0.893 9.002 1.00 0.00 S ATOM 0 H CYS A 36 6.209 -0.800 4.995 1.00 0.00 H new ATOM 0 HA CYS A 36 4.210 0.208 6.599 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.209 -1.529 6.943 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.999 -0.145 7.673 1.00 0.00 H new ATOM 474 N GLN A 37 6.736 2.286 6.291 1.00 0.00 N ATOM 475 CA GLN A 37 7.164 3.657 6.533 1.00 0.00 C ATOM 476 C GLN A 37 6.093 4.654 6.106 1.00 0.00 C ATOM 477 O GLN A 37 5.998 5.753 6.652 1.00 0.00 O ATOM 478 CB GLN A 37 8.469 3.948 5.792 1.00 0.00 C ATOM 479 CG GLN A 37 9.634 3.084 6.245 1.00 0.00 C ATOM 480 CD GLN A 37 10.893 3.340 5.441 1.00 0.00 C ATOM 481 OE1 GLN A 37 10.761 3.337 4.120 1.00 0.00 O flip ATOM 482 NE2 GLN A 37 11.971 3.538 6.001 1.00 0.00 N flip ATOM 0 H GLN A 37 7.367 1.745 5.700 1.00 0.00 H new ATOM 0 HA GLN A 37 7.328 3.768 7.605 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.311 3.799 4.724 1.00 0.00 H new ATOM 0 HB3 GLN A 37 8.730 4.997 5.932 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.835 3.274 7.299 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.358 2.033 6.158 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.025 3.531 7.020 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.810 3.709 5.447 1.00 0.00 H new ATOM 491 N TYR A 38 5.292 4.263 5.125 1.00 0.00 N ATOM 492 CA TYR A 38 4.227 5.120 4.618 1.00 0.00 C ATOM 493 C TYR A 38 3.032 5.127 5.567 1.00 0.00 C ATOM 494 O TYR A 38 2.286 6.103 5.633 1.00 0.00 O ATOM 495 CB TYR A 38 3.788 4.655 3.228 1.00 0.00 C ATOM 496 CG TYR A 38 4.790 4.972 2.140 1.00 0.00 C ATOM 497 CD1 TYR A 38 5.143 6.285 1.855 1.00 0.00 C ATOM 498 CD2 TYR A 38 5.385 3.957 1.401 1.00 0.00 C ATOM 499 CE1 TYR A 38 6.060 6.578 0.863 1.00 0.00 C ATOM 500 CE2 TYR A 38 6.303 4.242 0.408 1.00 0.00 C ATOM 501 CZ TYR A 38 6.637 5.553 0.143 1.00 0.00 C ATOM 502 OH TYR A 38 7.550 5.841 -0.846 1.00 0.00 O ATOM 0 H TYR A 38 5.359 3.356 4.663 1.00 0.00 H new ATOM 0 HA TYR A 38 4.616 6.136 4.548 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.617 3.579 3.251 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.835 5.124 2.981 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.694 7.090 2.418 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.126 2.929 1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.323 7.604 0.653 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.757 3.442 -0.158 1.00 0.00 H new ATOM 0 HH TYR A 38 7.862 5.007 -1.256 1.00 0.00 H new ATOM 512 N ALA A 39 2.856 4.030 6.300 1.00 0.00 N ATOM 513 CA ALA A 39 1.754 3.908 7.244 1.00 0.00 C ATOM 514 C ALA A 39 1.708 5.090 8.207 1.00 0.00 C ATOM 515 O ALA A 39 0.656 5.413 8.760 1.00 0.00 O ATOM 516 CB ALA A 39 1.863 2.601 8.014 1.00 0.00 C ATOM 0 H ALA A 39 3.465 3.213 6.256 1.00 0.00 H new ATOM 0 HA ALA A 39 0.825 3.909 6.674 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.033 2.522 8.716 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.829 1.764 7.317 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.805 2.579 8.562 1.00 0.00 H new ATOM 522 N LYS A 40 2.854 5.729 8.404 1.00 0.00 N ATOM 523 CA LYS A 40 2.947 6.875 9.301 1.00 0.00 C ATOM 524 C LYS A 40 3.021 8.182 8.519 1.00 0.00 C ATOM 525 O LYS A 40 2.676 9.245 9.034 1.00 0.00 O ATOM 526 CB LYS A 40 4.172 6.740 10.208 1.00 0.00 C ATOM 527 CG LYS A 40 4.046 7.501 11.519 1.00 0.00 C ATOM 528 CD LYS A 40 3.835 6.558 12.694 1.00 0.00 C ATOM 529 CE LYS A 40 2.358 6.300 12.943 1.00 0.00 C ATOM 530 NZ LYS A 40 2.128 4.987 13.606 1.00 0.00 N ATOM 0 H LYS A 40 3.733 5.473 7.954 1.00 0.00 H new ATOM 0 HA LYS A 40 2.046 6.894 9.915 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.339 5.685 10.425 1.00 0.00 H new ATOM 0 HB3 LYS A 40 5.051 7.098 9.673 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.945 8.094 11.684 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.211 8.199 11.457 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.343 5.613 12.499 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.287 6.984 13.590 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.950 7.097 13.565 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.820 6.328 11.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.109 4.849 13.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.494 4.224 13.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.620 4.970 14.522 1.00 0.00 H new ATOM 544 N ASP A 41 3.474 8.095 7.273 1.00 0.00 N ATOM 545 CA ASP A 41 3.597 9.270 6.417 1.00 0.00 C ATOM 546 C ASP A 41 2.250 9.976 6.257 1.00 0.00 C ATOM 547 O ASP A 41 1.348 9.461 5.595 1.00 0.00 O ATOM 548 CB ASP A 41 4.137 8.868 5.043 1.00 0.00 C ATOM 549 CG ASP A 41 4.372 10.065 4.142 1.00 0.00 C ATOM 550 OD1 ASP A 41 5.085 10.998 4.568 1.00 0.00 O ATOM 551 OD2 ASP A 41 3.841 10.070 3.012 1.00 0.00 O ATOM 0 H ASP A 41 3.763 7.222 6.832 1.00 0.00 H new ATOM 0 HA ASP A 41 4.294 9.961 6.891 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.072 8.322 5.169 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.433 8.188 4.563 1.00 0.00 H new ATOM 556 N PRO A 42 2.092 11.168 6.862 1.00 0.00 N ATOM 557 CA PRO A 42 0.850 11.937 6.781 1.00 0.00 C ATOM 558 C PRO A 42 0.771 12.779 5.513 1.00 0.00 C ATOM 559 O PRO A 42 1.330 13.874 5.447 1.00 0.00 O ATOM 560 CB PRO A 42 0.942 12.836 8.008 1.00 0.00 C ATOM 561 CG PRO A 42 2.398 13.118 8.132 1.00 0.00 C ATOM 562 CD PRO A 42 3.108 11.867 7.676 1.00 0.00 C ATOM 0 HA PRO A 42 -0.035 11.301 6.751 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.367 13.752 7.877 1.00 0.00 H new ATOM 0 HB3 PRO A 42 0.553 12.340 8.897 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.683 13.973 7.519 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.661 13.362 9.161 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.998 12.101 7.092 1.00 0.00 H new ATOM 0 HD3 PRO A 42 3.432 11.259 8.521 1.00 0.00 H new ATOM 570 N THR A 43 0.075 12.262 4.510 1.00 0.00 N ATOM 571 CA THR A 43 -0.080 12.963 3.245 1.00 0.00 C ATOM 572 C THR A 43 -1.280 12.427 2.472 1.00 0.00 C ATOM 573 O THR A 43 -2.083 13.195 1.941 1.00 0.00 O ATOM 574 CB THR A 43 1.191 12.832 2.402 1.00 0.00 C ATOM 575 OG1 THR A 43 2.088 11.900 2.980 1.00 0.00 O ATOM 576 CG2 THR A 43 1.934 14.140 2.233 1.00 0.00 C ATOM 0 H THR A 43 -0.392 11.356 4.549 1.00 0.00 H new ATOM 0 HA THR A 43 -0.252 14.018 3.461 1.00 0.00 H new ATOM 0 HB THR A 43 0.852 12.495 1.423 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.516 11.375 2.272 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.824 13.977 1.626 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.287 14.865 1.740 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.227 14.521 3.211 1.00 0.00 H new ATOM 584 N TYR A 44 -1.397 11.105 2.414 1.00 0.00 N ATOM 585 CA TYR A 44 -2.500 10.465 1.707 1.00 0.00 C ATOM 586 C TYR A 44 -3.685 10.241 2.640 1.00 0.00 C ATOM 587 O TYR A 44 -4.766 10.792 2.431 1.00 0.00 O ATOM 588 CB TYR A 44 -2.044 9.134 1.107 1.00 0.00 C ATOM 589 CG TYR A 44 -0.902 9.274 0.127 1.00 0.00 C ATOM 590 CD1 TYR A 44 -1.141 9.556 -1.212 1.00 0.00 C ATOM 591 CD2 TYR A 44 0.416 9.127 0.541 1.00 0.00 C ATOM 592 CE1 TYR A 44 -0.100 9.686 -2.111 1.00 0.00 C ATOM 593 CE2 TYR A 44 1.463 9.256 -0.351 1.00 0.00 C ATOM 594 CZ TYR A 44 1.200 9.536 -1.676 1.00 0.00 C ATOM 595 OH TYR A 44 2.240 9.665 -2.568 1.00 0.00 O ATOM 0 H TYR A 44 -0.741 10.456 2.848 1.00 0.00 H new ATOM 0 HA TYR A 44 -2.817 11.127 0.901 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.741 8.466 1.913 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.888 8.663 0.604 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.158 9.676 -1.556 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.626 8.908 1.578 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.303 9.904 -3.149 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.482 9.138 -0.013 1.00 0.00 H new ATOM 0 HH TYR A 44 3.091 9.531 -2.100 1.00 0.00 H new ATOM 605 N GLY A 45 -3.474 9.430 3.672 1.00 0.00 N ATOM 606 CA GLY A 45 -4.533 9.150 4.625 1.00 0.00 C ATOM 607 C GLY A 45 -5.545 8.149 4.101 1.00 0.00 C ATOM 608 O GLY A 45 -5.761 7.100 4.708 1.00 0.00 O ATOM 0 H GLY A 45 -2.589 8.962 3.865 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.094 8.768 5.547 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.044 10.079 4.877 1.00 0.00 H new ATOM 612 N GLN A 46 -6.169 8.474 2.973 1.00 0.00 N ATOM 613 CA GLN A 46 -7.165 7.598 2.370 1.00 0.00 C ATOM 614 C GLN A 46 -6.520 6.333 1.805 1.00 0.00 C ATOM 615 O GLN A 46 -7.212 5.370 1.476 1.00 0.00 O ATOM 616 CB GLN A 46 -7.919 8.340 1.264 1.00 0.00 C ATOM 617 CG GLN A 46 -9.423 8.124 1.302 1.00 0.00 C ATOM 618 CD GLN A 46 -10.179 9.145 0.475 1.00 0.00 C ATOM 619 OE1 GLN A 46 -9.598 10.105 -0.030 1.00 0.00 O ATOM 620 NE2 GLN A 46 -11.484 8.942 0.332 1.00 0.00 N ATOM 0 H GLN A 46 -6.002 9.339 2.458 1.00 0.00 H new ATOM 0 HA GLN A 46 -7.868 7.302 3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -7.711 9.407 1.347 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -7.538 8.016 0.296 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -9.652 7.123 0.935 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -9.767 8.172 2.335 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -11.925 8.132 0.768 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -12.045 9.596 -0.214 1.00 0.00 H new ATOM 629 N TYR A 47 -5.195 6.345 1.688 1.00 0.00 N ATOM 630 CA TYR A 47 -4.465 5.201 1.157 1.00 0.00 C ATOM 631 C TYR A 47 -4.282 4.124 2.221 1.00 0.00 C ATOM 632 O TYR A 47 -4.661 2.970 2.022 1.00 0.00 O ATOM 633 CB TYR A 47 -3.107 5.644 0.637 1.00 0.00 C ATOM 634 CG TYR A 47 -2.539 4.750 -0.439 1.00 0.00 C ATOM 635 CD1 TYR A 47 -2.131 3.454 -0.150 1.00 0.00 C ATOM 636 CD2 TYR A 47 -2.406 5.205 -1.743 1.00 0.00 C ATOM 637 CE1 TYR A 47 -1.607 2.636 -1.132 1.00 0.00 C ATOM 638 CE2 TYR A 47 -1.882 4.394 -2.732 1.00 0.00 C ATOM 639 CZ TYR A 47 -1.485 3.111 -2.421 1.00 0.00 C ATOM 640 OH TYR A 47 -0.962 2.300 -3.402 1.00 0.00 O ATOM 0 H TYR A 47 -4.606 7.134 1.954 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.048 4.780 0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.193 6.657 0.245 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.405 5.683 1.470 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.225 3.080 0.859 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.717 6.209 -1.989 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.295 1.630 -0.892 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.784 4.763 -3.742 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.429 2.839 -4.023 1.00 0.00 H new ATOM 650 N ILE A 48 -3.692 4.508 3.348 1.00 0.00 N ATOM 651 CA ILE A 48 -3.451 3.575 4.440 1.00 0.00 C ATOM 652 C ILE A 48 -4.757 3.104 5.065 1.00 0.00 C ATOM 653 O ILE A 48 -5.020 1.904 5.142 1.00 0.00 O ATOM 654 CB ILE A 48 -2.567 4.205 5.536 1.00 0.00 C ATOM 655 CG1 ILE A 48 -1.300 4.800 4.920 1.00 0.00 C ATOM 656 CG2 ILE A 48 -2.211 3.169 6.593 1.00 0.00 C ATOM 657 CD1 ILE A 48 -0.439 3.781 4.207 1.00 0.00 C ATOM 0 H ILE A 48 -3.372 5.460 3.528 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.930 2.719 4.011 1.00 0.00 H new ATOM 0 HB ILE A 48 -3.128 5.007 6.016 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.581 5.583 4.215 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.712 5.275 5.706 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -1.587 3.630 7.359 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -3.124 2.787 7.050 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -1.667 2.347 6.128 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.442 4.273 3.795 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.127 3.011 4.912 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -1.010 3.324 3.399 1.00 0.00 H new ATOM 669 N ARG A 49 -5.576 4.051 5.512 1.00 0.00 N ATOM 670 CA ARG A 49 -6.855 3.721 6.131 1.00 0.00 C ATOM 671 C ARG A 49 -7.926 3.424 5.087 1.00 0.00 C ATOM 672 O ARG A 49 -9.112 3.660 5.316 1.00 0.00 O ATOM 673 CB ARG A 49 -7.314 4.856 7.048 1.00 0.00 C ATOM 674 CG ARG A 49 -6.222 5.368 7.974 1.00 0.00 C ATOM 675 CD ARG A 49 -6.735 5.557 9.392 1.00 0.00 C ATOM 676 NE ARG A 49 -6.168 6.746 10.025 1.00 0.00 N ATOM 677 CZ ARG A 49 -6.604 7.984 9.802 1.00 0.00 C ATOM 678 NH1 ARG A 49 -7.608 8.201 8.962 1.00 0.00 N ATOM 679 NH2 ARG A 49 -6.032 9.008 10.420 1.00 0.00 N ATOM 0 H ARG A 49 -5.378 5.050 5.457 1.00 0.00 H new ATOM 0 HA ARG A 49 -6.708 2.819 6.725 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.677 5.682 6.436 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -8.155 4.510 7.648 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.389 4.665 7.978 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.838 6.315 7.596 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -7.822 5.638 9.377 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.489 4.677 9.987 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.393 6.620 10.676 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.051 7.417 8.483 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.937 9.152 8.796 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.259 8.847 11.065 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.365 9.957 10.250 1.00 0.00 H new ATOM 693 N SER A 50 -7.504 2.896 3.948 1.00 0.00 N ATOM 694 CA SER A 50 -8.423 2.554 2.876 1.00 0.00 C ATOM 695 C SER A 50 -9.093 1.210 3.148 1.00 0.00 C ATOM 696 O SER A 50 -8.588 0.407 3.933 1.00 0.00 O ATOM 697 CB SER A 50 -7.685 2.512 1.549 1.00 0.00 C ATOM 698 OG SER A 50 -8.525 2.913 0.481 1.00 0.00 O ATOM 0 H SER A 50 -6.525 2.695 3.743 1.00 0.00 H new ATOM 0 HA SER A 50 -9.197 3.320 2.828 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.813 3.165 1.594 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.318 1.502 1.366 1.00 0.00 H new ATOM 0 HG SER A 50 -8.454 3.882 0.355 1.00 0.00 H new ATOM 704 N PRO A 51 -10.232 0.936 2.492 1.00 0.00 N ATOM 705 CA PRO A 51 -10.947 -0.319 2.660 1.00 0.00 C ATOM 706 C PRO A 51 -10.337 -1.438 1.823 1.00 0.00 C ATOM 707 O PRO A 51 -10.175 -2.566 2.288 1.00 0.00 O ATOM 708 CB PRO A 51 -12.370 -0.002 2.184 1.00 0.00 C ATOM 709 CG PRO A 51 -12.304 1.303 1.445 1.00 0.00 C ATOM 710 CD PRO A 51 -10.889 1.815 1.517 1.00 0.00 C ATOM 0 HA PRO A 51 -10.909 -0.674 3.690 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.745 -0.794 1.536 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -13.053 0.068 3.030 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -12.607 1.167 0.407 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -12.992 2.024 1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.399 1.766 0.545 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -10.859 2.856 1.837 1.00 0.00 H new ATOM 718 N HIS A 52 -10.019 -1.108 0.578 1.00 0.00 N ATOM 719 CA HIS A 52 -9.440 -2.064 -0.361 1.00 0.00 C ATOM 720 C HIS A 52 -7.939 -2.233 -0.141 1.00 0.00 C ATOM 721 O HIS A 52 -7.363 -3.262 -0.495 1.00 0.00 O ATOM 722 CB HIS A 52 -9.717 -1.620 -1.804 1.00 0.00 C ATOM 723 CG HIS A 52 -10.901 -0.706 -1.935 1.00 0.00 C ATOM 724 ND1 HIS A 52 -10.961 0.330 -2.843 1.00 0.00 N ATOM 725 CD2 HIS A 52 -12.067 -0.666 -1.246 1.00 0.00 C ATOM 726 CE1 HIS A 52 -12.112 0.967 -2.703 1.00 0.00 C ATOM 727 NE2 HIS A 52 -12.799 0.380 -1.744 1.00 0.00 N ATOM 0 H HIS A 52 -10.154 -0.174 0.190 1.00 0.00 H new ATOM 0 HA HIS A 52 -9.911 -3.031 -0.184 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -8.834 -1.115 -2.196 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.880 -2.503 -2.422 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -10.233 0.568 -3.516 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -12.364 -1.335 -0.452 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -12.434 1.823 -3.277 1.00 0.00 H new ATOM 736 N ALA A 53 -7.310 -1.217 0.436 1.00 0.00 N ATOM 737 CA ALA A 53 -5.877 -1.250 0.692 1.00 0.00 C ATOM 738 C ALA A 53 -5.490 -2.467 1.520 1.00 0.00 C ATOM 739 O ALA A 53 -4.567 -3.205 1.176 1.00 0.00 O ATOM 740 CB ALA A 53 -5.431 0.025 1.391 1.00 0.00 C ATOM 0 H ALA A 53 -7.772 -0.358 0.736 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.370 -1.321 -0.270 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.357 -0.017 1.574 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.658 0.884 0.760 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -5.958 0.123 2.340 1.00 0.00 H new ATOM 746 N ARG A 54 -6.203 -2.657 2.615 1.00 0.00 N ATOM 747 CA ARG A 54 -5.953 -3.772 3.518 1.00 0.00 C ATOM 748 C ARG A 54 -6.044 -5.104 2.787 1.00 0.00 C ATOM 749 O ARG A 54 -5.343 -6.060 3.121 1.00 0.00 O ATOM 750 CB ARG A 54 -6.946 -3.747 4.682 1.00 0.00 C ATOM 751 CG ARG A 54 -6.970 -2.427 5.434 1.00 0.00 C ATOM 752 CD ARG A 54 -7.975 -2.455 6.574 1.00 0.00 C ATOM 753 NE ARG A 54 -9.244 -1.834 6.201 1.00 0.00 N ATOM 754 CZ ARG A 54 -10.388 -2.040 6.848 1.00 0.00 C ATOM 755 NH1 ARG A 54 -10.427 -2.845 7.903 1.00 0.00 N ATOM 756 NH2 ARG A 54 -11.497 -1.436 6.442 1.00 0.00 N ATOM 0 H ARG A 54 -6.968 -2.048 2.905 1.00 0.00 H new ATOM 0 HA ARG A 54 -4.941 -3.665 3.908 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -7.945 -3.956 4.300 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -6.697 -4.548 5.378 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.977 -2.213 5.828 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -7.220 -1.619 4.746 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -8.152 -3.487 6.876 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -7.558 -1.937 7.438 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.253 -1.206 5.397 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.577 -3.310 8.222 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -11.307 -2.999 8.395 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.472 -0.814 5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.374 -1.594 6.938 1.00 0.00 H new ATOM 770 N ASP A 55 -6.911 -5.157 1.789 1.00 0.00 N ATOM 771 CA ASP A 55 -7.101 -6.369 1.005 1.00 0.00 C ATOM 772 C ASP A 55 -5.866 -6.672 0.173 1.00 0.00 C ATOM 773 O ASP A 55 -5.455 -7.825 0.040 1.00 0.00 O ATOM 774 CB ASP A 55 -8.316 -6.232 0.101 1.00 0.00 C ATOM 775 CG ASP A 55 -8.926 -7.573 -0.257 1.00 0.00 C ATOM 776 OD1 ASP A 55 -8.856 -8.499 0.578 1.00 0.00 O ATOM 777 OD2 ASP A 55 -9.474 -7.698 -1.373 1.00 0.00 O ATOM 0 H ASP A 55 -7.496 -4.373 1.501 1.00 0.00 H new ATOM 0 HA ASP A 55 -7.266 -7.196 1.695 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.066 -5.616 0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.029 -5.711 -0.813 1.00 0.00 H new ATOM 782 N THR A 56 -5.281 -5.624 -0.379 1.00 0.00 N ATOM 783 CA THR A 56 -4.091 -5.752 -1.198 1.00 0.00 C ATOM 784 C THR A 56 -2.957 -6.398 -0.411 1.00 0.00 C ATOM 785 O THR A 56 -2.342 -7.363 -0.867 1.00 0.00 O ATOM 786 CB THR A 56 -3.660 -4.390 -1.712 1.00 0.00 C ATOM 787 OG1 THR A 56 -4.784 -3.562 -1.953 1.00 0.00 O ATOM 788 CG2 THR A 56 -2.853 -4.459 -2.990 1.00 0.00 C ATOM 0 H THR A 56 -5.616 -4.666 -0.273 1.00 0.00 H new ATOM 0 HA THR A 56 -4.328 -6.394 -2.047 1.00 0.00 H new ATOM 0 HB THR A 56 -3.029 -3.974 -0.927 1.00 0.00 H new ATOM 0 HG1 THR A 56 -4.483 -2.689 -2.282 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.578 -3.451 -3.301 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.950 -5.045 -2.819 1.00 0.00 H new ATOM 0 HG23 THR A 56 -3.449 -4.930 -3.772 1.00 0.00 H new ATOM 796 N LEU A 57 -2.686 -5.860 0.774 1.00 0.00 N ATOM 797 CA LEU A 57 -1.631 -6.380 1.628 1.00 0.00 C ATOM 798 C LEU A 57 -1.848 -7.855 1.920 1.00 0.00 C ATOM 799 O LEU A 57 -0.937 -8.672 1.780 1.00 0.00 O ATOM 800 CB LEU A 57 -1.567 -5.583 2.929 1.00 0.00 C ATOM 801 CG LEU A 57 -0.431 -4.566 3.009 1.00 0.00 C ATOM 802 CD1 LEU A 57 -0.977 -3.146 2.969 1.00 0.00 C ATOM 803 CD2 LEU A 57 0.399 -4.782 4.266 1.00 0.00 C ATOM 0 H LEU A 57 -3.186 -5.061 1.163 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.681 -6.275 1.103 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.513 -5.059 3.063 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.468 -6.281 3.760 1.00 0.00 H new ATOM 0 HG LEU A 57 0.215 -4.711 2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -0.151 -2.437 3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -1.523 -2.992 2.038 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.649 -2.991 3.813 1.00 0.00 H new ATOM 0 HD21 LEU A 57 1.203 -4.046 4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.236 -4.670 5.145 1.00 0.00 H new ATOM 0 HD23 LEU A 57 0.826 -5.785 4.252 1.00 0.00 H new ATOM 815 N THR A 58 -3.063 -8.185 2.319 1.00 0.00 N ATOM 816 CA THR A 58 -3.419 -9.558 2.628 1.00 0.00 C ATOM 817 C THR A 58 -3.298 -10.430 1.388 1.00 0.00 C ATOM 818 O THR A 58 -2.805 -11.556 1.455 1.00 0.00 O ATOM 819 CB THR A 58 -4.839 -9.633 3.191 1.00 0.00 C ATOM 820 OG1 THR A 58 -5.019 -8.683 4.225 1.00 0.00 O ATOM 821 CG2 THR A 58 -5.187 -10.995 3.753 1.00 0.00 C ATOM 0 H THR A 58 -3.824 -7.516 2.437 1.00 0.00 H new ATOM 0 HA THR A 58 -2.727 -9.929 3.384 1.00 0.00 H new ATOM 0 HB THR A 58 -5.497 -9.426 2.347 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.190 -7.801 3.833 1.00 0.00 H new ATOM 0 HG21 THR A 58 -6.207 -10.981 4.136 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.105 -11.745 2.966 1.00 0.00 H new ATOM 0 HG23 THR A 58 -4.499 -11.241 4.562 1.00 0.00 H new ATOM 829 N SER A 59 -3.736 -9.898 0.251 1.00 0.00 N ATOM 830 CA SER A 59 -3.658 -10.620 -1.004 1.00 0.00 C ATOM 831 C SER A 59 -2.237 -11.102 -1.236 1.00 0.00 C ATOM 832 O SER A 59 -2.007 -12.193 -1.758 1.00 0.00 O ATOM 833 CB SER A 59 -4.100 -9.726 -2.147 1.00 0.00 C ATOM 834 OG SER A 59 -4.582 -10.488 -3.240 1.00 0.00 O ATOM 0 H SER A 59 -4.148 -8.968 0.178 1.00 0.00 H new ATOM 0 HA SER A 59 -4.321 -11.484 -0.958 1.00 0.00 H new ATOM 0 HB2 SER A 59 -4.881 -9.049 -1.801 1.00 0.00 H new ATOM 0 HB3 SER A 59 -3.263 -9.108 -2.473 1.00 0.00 H new ATOM 0 HG SER A 59 -4.861 -9.886 -3.961 1.00 0.00 H new ATOM 840 N CYS A 60 -1.291 -10.274 -0.821 1.00 0.00 N ATOM 841 CA CYS A 60 0.117 -10.587 -0.949 1.00 0.00 C ATOM 842 C CYS A 60 0.550 -11.523 0.174 1.00 0.00 C ATOM 843 O CYS A 60 1.430 -12.365 -0.008 1.00 0.00 O ATOM 844 CB CYS A 60 0.936 -9.297 -0.911 1.00 0.00 C ATOM 845 SG CYS A 60 2.392 -9.284 -2.013 1.00 0.00 S ATOM 0 H CYS A 60 -1.480 -9.370 -0.388 1.00 0.00 H new ATOM 0 HA CYS A 60 0.288 -11.087 -1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.287 -8.463 -1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 60 1.270 -9.125 0.112 1.00 0.00 H new ATOM 850 N GLY A 61 -0.083 -11.373 1.337 1.00 0.00 N ATOM 851 CA GLY A 61 0.242 -12.215 2.471 1.00 0.00 C ATOM 852 C GLY A 61 1.650 -11.991 2.986 1.00 0.00 C ATOM 853 O GLY A 61 2.421 -12.939 3.127 1.00 0.00 O ATOM 0 H GLY A 61 -0.814 -10.683 1.511 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -0.469 -12.024 3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.127 -13.261 2.186 1.00 0.00 H new ATOM 857 N LEU A 62 1.984 -10.738 3.283 1.00 0.00 N ATOM 858 CA LEU A 62 3.309 -10.413 3.802 1.00 0.00 C ATOM 859 C LEU A 62 3.223 -9.946 5.251 1.00 0.00 C ATOM 860 O LEU A 62 3.504 -10.707 6.176 1.00 0.00 O ATOM 861 CB LEU A 62 4.019 -9.345 2.948 1.00 0.00 C ATOM 862 CG LEU A 62 3.131 -8.473 2.043 1.00 0.00 C ATOM 863 CD1 LEU A 62 2.962 -7.079 2.629 1.00 0.00 C ATOM 864 CD2 LEU A 62 3.732 -8.385 0.651 1.00 0.00 C ATOM 0 H LEU A 62 1.361 -9.937 3.174 1.00 0.00 H new ATOM 0 HA LEU A 62 3.901 -11.327 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.570 -8.686 3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.754 -9.847 2.319 1.00 0.00 H new ATOM 0 HG LEU A 62 2.147 -8.938 1.978 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.331 -6.482 1.971 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.496 -7.151 3.612 1.00 0.00 H new ATOM 0 HD13 LEU A 62 3.938 -6.604 2.724 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.096 -7.766 0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.726 -7.941 0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.806 -9.385 0.223 1.00 0.00 H new ATOM 876 N ALA A 63 2.833 -8.692 5.440 1.00 0.00 N ATOM 877 CA ALA A 63 2.709 -8.125 6.772 1.00 0.00 C ATOM 878 C ALA A 63 1.636 -7.041 6.819 1.00 0.00 C ATOM 879 O ALA A 63 0.811 -6.929 5.912 1.00 0.00 O ATOM 880 CB ALA A 63 4.050 -7.573 7.236 1.00 0.00 C ATOM 0 H ALA A 63 2.597 -8.049 4.684 1.00 0.00 H new ATOM 0 HA ALA A 63 2.402 -8.921 7.450 1.00 0.00 H new ATOM 0 HB1 ALA A 63 3.944 -7.151 8.235 1.00 0.00 H new ATOM 0 HB2 ALA A 63 4.786 -8.376 7.258 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.381 -6.796 6.547 1.00 0.00 H new ATOM 886 N VAL A 64 1.660 -6.242 7.881 1.00 0.00 N ATOM 887 CA VAL A 64 0.704 -5.164 8.057 1.00 0.00 C ATOM 888 C VAL A 64 1.398 -3.900 8.560 1.00 0.00 C ATOM 889 O VAL A 64 2.282 -3.972 9.413 1.00 0.00 O ATOM 890 CB VAL A 64 -0.405 -5.559 9.037 1.00 0.00 C ATOM 891 CG1 VAL A 64 -1.478 -4.483 9.106 1.00 0.00 C ATOM 892 CG2 VAL A 64 -1.006 -6.902 8.655 1.00 0.00 C ATOM 0 H VAL A 64 2.340 -6.326 8.637 1.00 0.00 H new ATOM 0 HA VAL A 64 0.257 -4.965 7.083 1.00 0.00 H new ATOM 0 HB VAL A 64 0.037 -5.655 10.029 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -2.254 -4.787 9.808 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -1.033 -3.546 9.441 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -1.917 -4.343 8.118 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -1.792 -7.164 9.364 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -1.428 -6.840 7.652 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -0.230 -7.667 8.675 1.00 0.00 H new ATOM 902 N PRO A 65 1.014 -2.720 8.037 1.00 0.00 N ATOM 903 CA PRO A 65 1.615 -1.443 8.443 1.00 0.00 C ATOM 904 C PRO A 65 1.505 -1.203 9.946 1.00 0.00 C ATOM 905 O PRO A 65 1.312 -2.139 10.723 1.00 0.00 O ATOM 906 CB PRO A 65 0.807 -0.393 7.666 1.00 0.00 C ATOM 907 CG PRO A 65 -0.428 -1.098 7.228 1.00 0.00 C ATOM 908 CD PRO A 65 -0.024 -2.527 7.013 1.00 0.00 C ATOM 0 HA PRO A 65 2.683 -1.413 8.228 1.00 0.00 H new ATOM 0 HB2 PRO A 65 0.569 0.465 8.295 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.369 -0.016 6.812 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.211 -1.022 7.982 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -0.824 -0.661 6.312 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.862 -3.211 7.150 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.362 -2.693 6.007 1.00 0.00 H new ATOM 916 N HIS A 66 1.635 0.056 10.351 1.00 0.00 N ATOM 917 CA HIS A 66 1.557 0.421 11.762 1.00 0.00 C ATOM 918 C HIS A 66 2.749 -0.140 12.531 1.00 0.00 C ATOM 919 O HIS A 66 2.599 -0.668 13.633 1.00 0.00 O ATOM 920 CB HIS A 66 0.250 -0.088 12.376 1.00 0.00 C ATOM 921 CG HIS A 66 -0.954 0.186 11.530 1.00 0.00 C ATOM 922 ND1 HIS A 66 -1.829 -0.799 11.124 1.00 0.00 N ATOM 923 CD2 HIS A 66 -1.428 1.343 11.010 1.00 0.00 C ATOM 924 CE1 HIS A 66 -2.786 -0.259 10.392 1.00 0.00 C ATOM 925 NE2 HIS A 66 -2.566 1.038 10.308 1.00 0.00 N ATOM 0 H HIS A 66 1.795 0.842 9.721 1.00 0.00 H new ATOM 0 HA HIS A 66 1.578 1.509 11.833 1.00 0.00 H new ATOM 0 HB2 HIS A 66 0.330 -1.162 12.543 1.00 0.00 H new ATOM 0 HB3 HIS A 66 0.111 0.376 13.352 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -1.750 -1.790 11.353 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -0.991 2.324 11.126 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -3.610 -0.790 9.939 1.00 0.00 H new ATOM 934 N CYS A 67 3.936 -0.022 11.941 1.00 0.00 N ATOM 935 CA CYS A 67 5.157 -0.518 12.568 1.00 0.00 C ATOM 936 C CYS A 67 5.350 0.096 13.951 1.00 0.00 C ATOM 937 O CYS A 67 5.413 1.341 14.042 1.00 0.00 O ATOM 938 CB CYS A 67 6.369 -0.207 11.688 1.00 0.00 C ATOM 939 SG CYS A 67 6.611 -1.377 10.312 1.00 0.00 S ATOM 940 OXT CYS A 67 5.438 -0.672 14.932 1.00 0.00 O ATOM 0 H CYS A 67 4.078 0.413 11.029 1.00 0.00 H new ATOM 0 HA CYS A 67 5.063 -1.598 12.680 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.260 0.798 11.281 1.00 0.00 H new ATOM 0 HB3 CYS A 67 7.264 -0.204 12.310 1.00 0.00 H new TER 945 CYS A 67 HETATM 946 C1 PGM A 68 -10.735 0.914 12.431 1.00 0.00 C HETATM 947 O1 PGM A 68 -11.997 0.683 13.006 1.00 0.00 O HETATM 948 C2 PGM A 68 -9.767 1.189 13.496 1.00 0.00 C HETATM 949 O2 PGM A 68 -9.275 2.497 13.343 1.00 0.00 O HETATM 950 C3 PGM A 68 -8.645 0.248 13.472 1.00 0.00 C HETATM 951 O4 PGM A 68 -7.741 0.645 12.431 1.00 0.00 O HETATM 952 P5 PGM A 68 -6.212 0.169 12.525 1.00 0.00 P HETATM 953 O5A PGM A 68 -5.509 0.987 13.540 1.00 0.00 O HETATM 954 O5B PGM A 68 -6.189 -1.301 12.686 1.00 0.00 O HETATM 955 O6 PGM A 68 -5.587 0.515 11.094 1.00 0.00 O HETATM 956 C7 PGM A 68 -6.203 -0.076 9.875 1.00 0.00 C HETATM 957 C8 PGM A 68 -6.084 0.752 8.672 1.00 0.00 C HETATM 958 O8 PGM A 68 -6.239 2.140 8.832 1.00 0.00 O HETATM 959 C9 PGM A 68 -4.860 0.494 7.957 1.00 0.00 C HETATM 960 OQ1 PGM A 68 -3.213 -2.056 8.091 1.00 0.00 O HETATM 961 OQ2 PGM A 68 -4.866 -0.879 7.364 1.00 0.00 O HETATM 962 CA PGM A 68 -3.827 -1.428 7.161 1.00 0.00 C HETATM 963 CB PGM A 68 -3.257 -1.573 5.816 1.00 0.00 C HETATM 964 CC PGM A 68 -3.114 -0.303 5.020 1.00 0.00 C HETATM 965 CD PGM A 68 -2.607 -0.491 3.618 1.00 0.00 C HETATM 966 CE PGM A 68 -1.435 0.376 3.269 1.00 0.00 C HETATM 967 CF PGM A 68 -1.069 0.364 1.815 1.00 0.00 C HETATM 968 CG PGM A 68 0.236 -0.310 1.505 1.00 0.00 C HETATM 969 CH PGM A 68 1.103 0.407 0.524 1.00 0.00 C HETATM 970 CI PGM A 68 2.055 1.391 1.119 1.00 0.00 C HETATM 971 CJ PGM A 68 1.533 2.785 1.214 1.00 0.00 C HETATM 972 CK PGM A 68 2.179 3.777 0.302 1.00 0.00 C HETATM 973 CL PGM A 68 1.260 4.429 -0.685 1.00 0.00 C HETATM 974 CM PGM A 68 1.598 5.843 -1.032 1.00 0.00 C HETATM 975 CN PGM A 68 0.831 6.417 -2.180 1.00 0.00 C HETATM 976 CO PGM A 68 1.660 6.869 -3.338 1.00 0.00 C HETATM 977 CP PGM A 68 1.641 5.938 -4.514 1.00 0.00 C HETATM 0 HCP3 PGM A 68 2.022 4.962 -4.212 1.00 0.00 H new HETATM 0 HCP2 PGM A 68 0.619 5.832 -4.877 1.00 0.00 H new HETATM 0 HCP1 PGM A 68 2.268 6.342 -5.308 1.00 0.00 H new HETATM 0 HCO2 PGM A 68 1.309 7.849 -3.660 1.00 0.00 H new HETATM 0 HCO1 PGM A 68 2.690 6.993 -3.005 1.00 0.00 H new HETATM 0 HCN2 PGM A 68 0.121 5.668 -2.532 1.00 0.00 H new HETATM 0 HCN1 PGM A 68 0.248 7.264 -1.819 1.00 0.00 H new HETATM 0 HCM2 PGM A 68 1.428 6.466 -0.154 1.00 0.00 H new HETATM 0 HCM1 PGM A 68 2.662 5.900 -1.262 1.00 0.00 H new HETATM 0 HCL2 PGM A 68 1.258 3.838 -1.601 1.00 0.00 H new HETATM 0 HCL1 PGM A 68 0.246 4.402 -0.286 1.00 0.00 H new HETATM 0 HCK2 PGM A 68 2.645 4.554 0.908 1.00 0.00 H new HETATM 0 HCK1 PGM A 68 2.978 3.277 -0.245 1.00 0.00 H new HETATM 0 HCJ2 PGM A 68 0.463 2.769 1.006 1.00 0.00 H new HETATM 0 HCJ1 PGM A 68 1.653 3.130 2.241 1.00 0.00 H new HETATM 0 HCI2 PGM A 68 2.330 1.052 2.118 1.00 0.00 H new HETATM 0 HCI1 PGM A 68 2.967 1.399 0.523 1.00 0.00 H new HETATM 0 HCH2 PGM A 68 1.673 -0.331 -0.040 1.00 0.00 H new HETATM 0 HCH1 PGM A 68 0.464 0.929 -0.188 1.00 0.00 H new HETATM 0 HCG2 PGM A 68 0.792 -0.435 2.434 1.00 0.00 H new HETATM 0 HCG1 PGM A 68 0.029 -1.309 1.121 1.00 0.00 H new HETATM 0 HCF2 PGM A 68 -1.862 -0.135 1.258 1.00 0.00 H new HETATM 0 HCF1 PGM A 68 -1.026 1.392 1.456 1.00 0.00 H new HETATM 0 HCE2 PGM A 68 -1.655 1.401 3.568 1.00 0.00 H new HETATM 0 HCE1 PGM A 68 -0.572 0.052 3.851 1.00 0.00 H new HETATM 0 HCD2 PGM A 68 -2.326 -1.535 3.482 1.00 0.00 H new HETATM 0 HCD1 PGM A 68 -3.418 -0.286 2.919 1.00 0.00 H new HETATM 0 HCC2 PGM A 68 -4.084 0.193 4.977 1.00 0.00 H new HETATM 0 HCC1 PGM A 68 -2.436 0.367 5.550 1.00 0.00 H new HETATM 0 HCB2 PGM A 68 -2.273 -2.034 5.907 1.00 0.00 H new HETATM 0 HCB1 PGM A 68 -3.882 -2.264 5.251 1.00 0.00 H new HETATM 0 HC92 PGM A 68 -4.733 1.235 7.167 1.00 0.00 H new HETATM 0 HC91 PGM A 68 -4.011 0.599 8.632 1.00 0.00 H new HETATM 0 HC72 PGM A 68 -5.740 -1.044 9.682 1.00 0.00 H new HETATM 0 HC71 PGM A 68 -7.259 -0.261 10.070 1.00 0.00 H new HETATM 0 HC32 PGM A 68 -8.135 0.242 14.435 1.00 0.00 H new HETATM 0 HC31 PGM A 68 -9.004 -0.766 13.296 1.00 0.00 H new HETATM 0 HC12 PGM A 68 -10.421 0.046 11.852 1.00 0.00 H new HETATM 0 HC11 PGM A 68 -10.784 1.756 11.741 1.00 0.00 H new HETATM 0 HO8 PGM A 68 -6.108 2.377 9.774 1.00 0.00 H new HETATM 0 HO2 PGM A 68 -8.485 2.484 12.763 1.00 0.00 H new HETATM 0 HO1 PGM A 68 -12.650 0.500 12.299 1.00 0.00 H new HETATM 0 HC8 PGM A 68 -6.951 0.432 8.094 1.00 0.00 H new HETATM 0 HC2 PGM A 68 -10.278 1.077 14.452 1.00 0.00 H new