USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 486 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 32 THR OG1 : rot 180:sc=0.000734 USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 27 THR OG1 : rot -31:sc= 0.0868 USER MOD Set 2.2: A 28 THR OG1 : rot 101:sc= 1.18 USER MOD Set 3.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 22 CYS SG : rot 148:sc= 1.86 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0273 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 58:sc= 0.501 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -1.34 K(o=-1.3,f=-2.7!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0879 X(o=-0.088,f=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.0218 X(o=-0.022,f=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.635 USER MOD Single : A 42 MET CE :methyl -132:sc= -0.0046 (180deg=-0.0711) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -158:sc= -0.0514 (180deg=-0.548) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HE2:sc= -3.77 K(o=-3.8,f=-8.1!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 67 GLN : amide:sc= -0.856 K(o=-0.86,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 8 -7.711 8.458 -3.116 1.00 0.00 N ATOM 42 CA CYS A 8 -6.320 7.934 -3.223 1.00 0.00 C ATOM 43 C CYS A 8 -6.162 6.606 -2.473 1.00 0.00 C ATOM 44 O CYS A 8 -5.070 6.245 -2.079 1.00 0.00 O ATOM 45 CB CYS A 8 -5.463 9.019 -2.579 1.00 0.00 C ATOM 46 SG CYS A 8 -5.144 10.332 -3.785 1.00 0.00 S ATOM 0 HA CYS A 8 -6.038 7.727 -4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.971 9.428 -1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.522 8.594 -2.230 1.00 0.00 H new ATOM 0 HG CYS A 8 -4.415 11.258 -3.236 1.00 0.00 H new ATOM 52 N SER A 9 -7.237 5.887 -2.250 1.00 0.00 N ATOM 53 CA SER A 9 -7.123 4.594 -1.501 1.00 0.00 C ATOM 54 C SER A 9 -6.229 3.610 -2.259 1.00 0.00 C ATOM 55 O SER A 9 -5.492 3.982 -3.152 1.00 0.00 O ATOM 56 CB SER A 9 -8.544 4.040 -1.400 1.00 0.00 C ATOM 57 OG SER A 9 -9.431 5.078 -1.006 1.00 0.00 O ATOM 0 H SER A 9 -8.179 6.136 -2.551 1.00 0.00 H new ATOM 0 HA SER A 9 -6.677 4.745 -0.518 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.854 3.627 -2.360 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.577 3.225 -0.677 1.00 0.00 H new ATOM 0 HG SER A 9 -10.342 4.723 -0.943 1.00 0.00 H new ATOM 63 N ILE A 10 -6.277 2.357 -1.887 1.00 0.00 N ATOM 64 CA ILE A 10 -5.420 1.324 -2.550 1.00 0.00 C ATOM 65 C ILE A 10 -5.874 1.047 -3.988 1.00 0.00 C ATOM 66 O ILE A 10 -5.059 0.823 -4.852 1.00 0.00 O ATOM 67 CB ILE A 10 -5.554 0.069 -1.674 1.00 0.00 C ATOM 68 CG1 ILE A 10 -5.036 0.389 -0.270 1.00 0.00 C ATOM 69 CG2 ILE A 10 -4.733 -1.081 -2.266 1.00 0.00 C ATOM 70 CD1 ILE A 10 -5.321 -0.782 0.673 1.00 0.00 C ATOM 0 H ILE A 10 -6.879 2.000 -1.145 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.385 1.657 -2.631 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.601 -0.231 -1.631 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.964 0.586 -0.305 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.514 1.294 0.106 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.837 -1.964 -1.636 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.094 -1.307 -3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.683 -0.791 -2.315 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.949 -0.545 1.670 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.396 -0.959 0.719 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.822 -1.677 0.303 1.00 0.00 H new ATOM 82 N VAL A 11 -7.158 1.023 -4.247 1.00 0.00 N ATOM 83 CA VAL A 11 -7.637 0.719 -5.640 1.00 0.00 C ATOM 84 C VAL A 11 -6.991 1.667 -6.672 1.00 0.00 C ATOM 85 O VAL A 11 -6.369 1.224 -7.619 1.00 0.00 O ATOM 86 CB VAL A 11 -9.158 0.923 -5.598 1.00 0.00 C ATOM 87 CG1 VAL A 11 -9.757 0.645 -6.979 1.00 0.00 C ATOM 88 CG2 VAL A 11 -9.780 -0.040 -4.580 1.00 0.00 C ATOM 0 H VAL A 11 -7.894 1.199 -3.563 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.367 -0.292 -5.943 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.370 1.952 -5.308 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -10.837 0.791 -6.943 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.322 1.328 -7.708 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.539 -0.383 -7.270 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.860 0.107 -4.552 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.561 -1.068 -4.870 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.362 0.155 -3.592 1.00 0.00 H new ATOM 98 N SER A 12 -7.146 2.958 -6.505 1.00 0.00 N ATOM 99 CA SER A 12 -6.551 3.926 -7.488 1.00 0.00 C ATOM 100 C SER A 12 -5.024 3.778 -7.563 1.00 0.00 C ATOM 101 O SER A 12 -4.437 3.866 -8.626 1.00 0.00 O ATOM 102 CB SER A 12 -6.927 5.315 -6.971 1.00 0.00 C ATOM 103 OG SER A 12 -8.343 5.439 -6.950 1.00 0.00 O ATOM 0 H SER A 12 -7.657 3.386 -5.733 1.00 0.00 H new ATOM 0 HA SER A 12 -6.927 3.747 -8.495 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.522 5.465 -5.970 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.492 6.084 -7.610 1.00 0.00 H new ATOM 0 HG SER A 12 -8.589 6.328 -6.618 1.00 0.00 H new ATOM 109 N PHE A 13 -4.381 3.578 -6.443 1.00 0.00 N ATOM 110 CA PHE A 13 -2.885 3.448 -6.432 1.00 0.00 C ATOM 111 C PHE A 13 -2.418 2.267 -7.296 1.00 0.00 C ATOM 112 O PHE A 13 -1.457 2.374 -8.035 1.00 0.00 O ATOM 113 CB PHE A 13 -2.532 3.218 -4.955 1.00 0.00 C ATOM 114 CG PHE A 13 -1.038 3.058 -4.788 1.00 0.00 C ATOM 115 CD1 PHE A 13 -0.187 4.158 -4.958 1.00 0.00 C ATOM 116 CD2 PHE A 13 -0.506 1.808 -4.450 1.00 0.00 C ATOM 117 CE1 PHE A 13 1.195 4.002 -4.795 1.00 0.00 C ATOM 118 CE2 PHE A 13 0.874 1.653 -4.288 1.00 0.00 C ATOM 119 CZ PHE A 13 1.725 2.750 -4.458 1.00 0.00 C ATOM 0 H PHE A 13 -4.826 3.498 -5.528 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.395 4.329 -6.847 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.883 4.058 -4.356 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.043 2.328 -4.587 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.596 5.124 -5.214 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.163 0.962 -4.314 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.853 4.848 -4.929 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.283 0.687 -4.032 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.791 2.632 -4.329 1.00 0.00 H new ATOM 129 N LEU A 14 -3.079 1.145 -7.199 1.00 0.00 N ATOM 130 CA LEU A 14 -2.671 -0.051 -8.001 1.00 0.00 C ATOM 131 C LEU A 14 -2.899 0.197 -9.493 1.00 0.00 C ATOM 132 O LEU A 14 -2.095 -0.178 -10.320 1.00 0.00 O ATOM 133 CB LEU A 14 -3.565 -1.191 -7.502 1.00 0.00 C ATOM 134 CG LEU A 14 -3.245 -1.476 -6.035 1.00 0.00 C ATOM 135 CD1 LEU A 14 -4.275 -2.451 -5.463 1.00 0.00 C ATOM 136 CD2 LEU A 14 -1.846 -2.086 -5.928 1.00 0.00 C ATOM 0 H LEU A 14 -3.889 1.002 -6.596 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.612 -0.280 -7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.615 -0.920 -7.611 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.402 -2.086 -8.103 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.280 -0.545 -5.470 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.044 -2.652 -4.417 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.271 -2.013 -5.537 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.246 -3.383 -6.027 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.617 -2.290 -4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.810 -3.016 -6.495 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.113 -1.387 -6.331 1.00 0.00 H new ATOM 148 N ALA A 15 -3.989 0.833 -9.837 1.00 0.00 N ATOM 149 CA ALA A 15 -4.275 1.108 -11.281 1.00 0.00 C ATOM 150 C ALA A 15 -3.157 1.961 -11.887 1.00 0.00 C ATOM 151 O ALA A 15 -2.669 1.690 -12.968 1.00 0.00 O ATOM 152 CB ALA A 15 -5.600 1.870 -11.291 1.00 0.00 C ATOM 0 H ALA A 15 -4.694 1.174 -9.183 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.332 0.193 -11.871 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.876 2.107 -12.319 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.378 1.254 -10.840 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.493 2.793 -10.722 1.00 0.00 H new ATOM 158 N ARG A 16 -2.763 2.994 -11.194 1.00 0.00 N ATOM 159 CA ARG A 16 -1.685 3.889 -11.711 1.00 0.00 C ATOM 160 C ARG A 16 -0.386 3.105 -11.913 1.00 0.00 C ATOM 161 O ARG A 16 0.432 3.453 -12.743 1.00 0.00 O ATOM 162 CB ARG A 16 -1.490 4.950 -10.628 1.00 0.00 C ATOM 163 CG ARG A 16 -2.709 5.873 -10.588 1.00 0.00 C ATOM 164 CD ARG A 16 -2.508 6.933 -9.501 1.00 0.00 C ATOM 165 NE ARG A 16 -1.430 7.826 -10.017 1.00 0.00 N ATOM 166 CZ ARG A 16 -0.978 8.798 -9.272 1.00 0.00 C ATOM 167 NH1 ARG A 16 -1.807 9.661 -8.750 1.00 0.00 N ATOM 168 NH2 ARG A 16 0.303 8.908 -9.050 1.00 0.00 N ATOM 0 H ARG A 16 -3.143 3.259 -10.286 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.951 4.325 -12.674 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.351 4.473 -9.658 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.589 5.529 -10.830 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.848 6.352 -11.557 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.610 5.295 -10.385 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.427 7.490 -9.320 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.221 6.476 -8.554 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.047 7.677 -10.950 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.808 9.576 -8.924 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.453 10.420 -8.168 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.951 8.235 -9.459 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.656 9.667 -8.468 1.00 0.00 H new ATOM 182 N LEU A 17 -0.187 2.057 -11.155 1.00 0.00 N ATOM 183 CA LEU A 17 1.064 1.253 -11.292 1.00 0.00 C ATOM 184 C LEU A 17 0.810 -0.010 -12.136 1.00 0.00 C ATOM 185 O LEU A 17 1.621 -0.915 -12.170 1.00 0.00 O ATOM 186 CB LEU A 17 1.430 0.885 -9.852 1.00 0.00 C ATOM 187 CG LEU A 17 2.839 0.288 -9.797 1.00 0.00 C ATOM 188 CD1 LEU A 17 3.866 1.336 -10.235 1.00 0.00 C ATOM 189 CD2 LEU A 17 3.141 -0.145 -8.365 1.00 0.00 C ATOM 0 H LEU A 17 -0.839 1.723 -10.445 1.00 0.00 H new ATOM 0 HA LEU A 17 1.861 1.798 -11.798 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.378 1.771 -9.219 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.709 0.169 -9.458 1.00 0.00 H new ATOM 0 HG LEU A 17 2.895 -0.570 -10.466 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.866 0.905 -10.194 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.650 1.653 -11.255 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.814 2.197 -9.569 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.143 -0.571 -8.317 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.083 0.719 -7.704 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.413 -0.893 -8.050 1.00 0.00 H new ATOM 201 N GLY A 18 -0.303 -0.076 -12.829 1.00 0.00 N ATOM 202 CA GLY A 18 -0.589 -1.276 -13.672 1.00 0.00 C ATOM 203 C GLY A 18 -0.838 -2.487 -12.771 1.00 0.00 C ATOM 204 O GLY A 18 -0.569 -3.614 -13.143 1.00 0.00 O ATOM 0 H GLY A 18 -1.022 0.648 -12.846 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.460 -1.092 -14.301 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.250 -1.473 -14.339 1.00 0.00 H new ATOM 208 N CYS A 19 -1.346 -2.259 -11.589 1.00 0.00 N ATOM 209 CA CYS A 19 -1.616 -3.386 -10.647 1.00 0.00 C ATOM 210 C CYS A 19 -3.113 -3.459 -10.347 1.00 0.00 C ATOM 211 O CYS A 19 -3.796 -2.453 -10.330 1.00 0.00 O ATOM 212 CB CYS A 19 -0.834 -3.038 -9.381 1.00 0.00 C ATOM 213 SG CYS A 19 0.941 -3.054 -9.740 1.00 0.00 S ATOM 0 H CYS A 19 -1.587 -1.334 -11.233 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.319 -4.352 -11.054 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.133 -2.055 -9.016 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.062 -3.754 -8.592 1.00 0.00 H new ATOM 0 HG CYS A 19 1.198 -2.213 -10.697 1.00 0.00 H new ATOM 219 N SER A 20 -3.630 -4.639 -10.112 1.00 0.00 N ATOM 220 CA SER A 20 -5.090 -4.780 -9.812 1.00 0.00 C ATOM 221 C SER A 20 -5.408 -6.212 -9.361 1.00 0.00 C ATOM 222 O SER A 20 -6.253 -6.428 -8.515 1.00 0.00 O ATOM 223 CB SER A 20 -5.803 -4.470 -11.130 1.00 0.00 C ATOM 224 OG SER A 20 -5.117 -5.113 -12.198 1.00 0.00 O ATOM 0 H SER A 20 -3.104 -5.513 -10.115 1.00 0.00 H new ATOM 0 HA SER A 20 -5.406 -4.114 -9.009 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.837 -4.814 -11.087 1.00 0.00 H new ATOM 0 HB3 SER A 20 -5.832 -3.393 -11.297 1.00 0.00 H new ATOM 0 HG SER A 20 -5.572 -4.918 -13.044 1.00 0.00 H new ATOM 230 N SER A 21 -4.741 -7.189 -9.928 1.00 0.00 N ATOM 231 CA SER A 21 -5.007 -8.609 -9.541 1.00 0.00 C ATOM 232 C SER A 21 -4.728 -8.833 -8.048 1.00 0.00 C ATOM 233 O SER A 21 -5.246 -9.757 -7.452 1.00 0.00 O ATOM 234 CB SER A 21 -4.052 -9.445 -10.394 1.00 0.00 C ATOM 235 OG SER A 21 -2.720 -9.247 -9.942 1.00 0.00 O ATOM 0 H SER A 21 -4.024 -7.063 -10.642 1.00 0.00 H new ATOM 0 HA SER A 21 -6.049 -8.881 -9.706 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.317 -10.500 -10.328 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.138 -9.159 -11.442 1.00 0.00 H new ATOM 0 HG SER A 21 -2.107 -9.783 -10.486 1.00 0.00 H new ATOM 241 N CYS A 22 -3.931 -7.990 -7.436 1.00 0.00 N ATOM 242 CA CYS A 22 -3.641 -8.155 -5.975 1.00 0.00 C ATOM 243 C CYS A 22 -4.636 -7.345 -5.124 1.00 0.00 C ATOM 244 O CYS A 22 -4.558 -7.336 -3.910 1.00 0.00 O ATOM 245 CB CYS A 22 -2.221 -7.615 -5.796 1.00 0.00 C ATOM 246 SG CYS A 22 -1.044 -8.745 -6.578 1.00 0.00 S ATOM 0 H CYS A 22 -3.470 -7.197 -7.883 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.734 -9.193 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.139 -6.623 -6.240 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.991 -7.510 -4.736 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.029 -8.070 -7.030 1.00 0.00 H new ATOM 252 N LEU A 23 -5.556 -6.655 -5.754 1.00 0.00 N ATOM 253 CA LEU A 23 -6.544 -5.832 -4.991 1.00 0.00 C ATOM 254 C LEU A 23 -7.371 -6.709 -4.040 1.00 0.00 C ATOM 255 O LEU A 23 -7.669 -6.312 -2.930 1.00 0.00 O ATOM 256 CB LEU A 23 -7.443 -5.203 -6.064 1.00 0.00 C ATOM 257 CG LEU A 23 -8.513 -4.323 -5.408 1.00 0.00 C ATOM 258 CD1 LEU A 23 -7.848 -3.158 -4.673 1.00 0.00 C ATOM 259 CD2 LEU A 23 -9.444 -3.776 -6.491 1.00 0.00 C ATOM 0 H LEU A 23 -5.665 -6.627 -6.768 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.055 -5.082 -4.369 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.841 -4.606 -6.749 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.918 -5.986 -6.656 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.084 -4.917 -4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.613 -2.536 -4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.181 -3.547 -3.904 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.275 -2.560 -5.382 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.208 -3.149 -6.031 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.867 -3.184 -7.201 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.921 -4.605 -7.013 1.00 0.00 H new ATOM 271 N ASP A 24 -7.770 -7.877 -4.475 1.00 0.00 N ATOM 272 CA ASP A 24 -8.613 -8.762 -3.605 1.00 0.00 C ATOM 273 C ASP A 24 -7.950 -9.039 -2.248 1.00 0.00 C ATOM 274 O ASP A 24 -8.627 -9.114 -1.239 1.00 0.00 O ATOM 275 CB ASP A 24 -8.784 -10.065 -4.394 1.00 0.00 C ATOM 276 CG ASP A 24 -9.690 -9.828 -5.610 1.00 0.00 C ATOM 277 OD1 ASP A 24 -10.468 -8.886 -5.579 1.00 0.00 O ATOM 278 OD2 ASP A 24 -9.591 -10.596 -6.552 1.00 0.00 O ATOM 0 H ASP A 24 -7.550 -8.259 -5.395 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.567 -8.286 -3.377 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.811 -10.432 -4.721 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.216 -10.834 -3.753 1.00 0.00 H new ATOM 283 N TYR A 25 -6.649 -9.201 -2.203 1.00 0.00 N ATOM 284 CA TYR A 25 -5.986 -9.484 -0.888 1.00 0.00 C ATOM 285 C TYR A 25 -6.214 -8.317 0.083 1.00 0.00 C ATOM 286 O TYR A 25 -6.483 -8.522 1.252 1.00 0.00 O ATOM 287 CB TYR A 25 -4.495 -9.642 -1.200 1.00 0.00 C ATOM 288 CG TYR A 25 -4.279 -10.873 -2.048 1.00 0.00 C ATOM 289 CD1 TYR A 25 -4.165 -12.129 -1.441 1.00 0.00 C ATOM 290 CD2 TYR A 25 -4.184 -10.757 -3.439 1.00 0.00 C ATOM 291 CE1 TYR A 25 -3.955 -13.270 -2.226 1.00 0.00 C ATOM 292 CE2 TYR A 25 -3.976 -11.897 -4.225 1.00 0.00 C ATOM 293 CZ TYR A 25 -3.861 -13.153 -3.618 1.00 0.00 C ATOM 294 OH TYR A 25 -3.653 -14.277 -4.392 1.00 0.00 O ATOM 0 H TYR A 25 -6.024 -9.151 -3.007 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.391 -10.378 -0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.128 -8.759 -1.723 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.926 -9.723 -0.274 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.239 -12.218 -0.367 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.271 -9.788 -3.907 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -3.866 -14.239 -1.758 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.904 -11.807 -5.299 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.613 -14.021 -5.337 1.00 0.00 H new ATOM 304 N PHE A 26 -6.116 -7.098 -0.392 1.00 0.00 N ATOM 305 CA PHE A 26 -6.337 -5.919 0.509 1.00 0.00 C ATOM 306 C PHE A 26 -7.789 -5.887 0.996 1.00 0.00 C ATOM 307 O PHE A 26 -8.067 -5.579 2.136 1.00 0.00 O ATOM 308 CB PHE A 26 -6.058 -4.684 -0.354 1.00 0.00 C ATOM 309 CG PHE A 26 -4.571 -4.500 -0.535 1.00 0.00 C ATOM 310 CD1 PHE A 26 -3.834 -3.805 0.430 1.00 0.00 C ATOM 311 CD2 PHE A 26 -3.931 -5.009 -1.672 1.00 0.00 C ATOM 312 CE1 PHE A 26 -2.457 -3.620 0.260 1.00 0.00 C ATOM 313 CE2 PHE A 26 -2.553 -4.826 -1.842 1.00 0.00 C ATOM 314 CZ PHE A 26 -1.817 -4.131 -0.875 1.00 0.00 C ATOM 0 H PHE A 26 -5.894 -6.868 -1.360 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.694 -5.962 1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.539 -4.794 -1.326 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.487 -3.799 0.116 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.328 -3.411 1.306 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.501 -5.543 -2.418 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.888 -3.083 1.005 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.059 -5.220 -2.718 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.754 -3.989 -1.005 1.00 0.00 H new ATOM 324 N THR A 27 -8.711 -6.200 0.126 1.00 0.00 N ATOM 325 CA THR A 27 -10.154 -6.183 0.518 1.00 0.00 C ATOM 326 C THR A 27 -10.449 -7.315 1.505 1.00 0.00 C ATOM 327 O THR A 27 -11.191 -7.145 2.454 1.00 0.00 O ATOM 328 CB THR A 27 -10.942 -6.370 -0.783 1.00 0.00 C ATOM 329 OG1 THR A 27 -10.609 -7.622 -1.364 1.00 0.00 O ATOM 330 CG2 THR A 27 -10.601 -5.242 -1.760 1.00 0.00 C ATOM 0 H THR A 27 -8.529 -6.467 -0.841 1.00 0.00 H new ATOM 0 HA THR A 27 -10.429 -5.253 1.015 1.00 0.00 H new ATOM 0 HB THR A 27 -12.010 -6.345 -0.565 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.681 -7.848 -1.145 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.163 -5.378 -2.684 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.863 -4.283 -1.314 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.533 -5.261 -1.979 1.00 0.00 H new ATOM 338 N THR A 28 -9.873 -8.464 1.286 1.00 0.00 N ATOM 339 CA THR A 28 -10.111 -9.620 2.205 1.00 0.00 C ATOM 340 C THR A 28 -9.547 -9.343 3.609 1.00 0.00 C ATOM 341 O THR A 28 -9.924 -9.990 4.569 1.00 0.00 O ATOM 342 CB THR A 28 -9.378 -10.801 1.559 1.00 0.00 C ATOM 343 OG1 THR A 28 -9.756 -10.898 0.193 1.00 0.00 O ATOM 344 CG2 THR A 28 -9.746 -12.095 2.285 1.00 0.00 C ATOM 0 H THR A 28 -9.244 -8.656 0.507 1.00 0.00 H new ATOM 0 HA THR A 28 -11.176 -9.813 2.336 1.00 0.00 H new ATOM 0 HB THR A 28 -8.302 -10.643 1.630 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.055 -10.506 -0.369 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.223 -12.933 1.823 1.00 0.00 H new ATOM 0 HG22 THR A 28 -9.456 -12.019 3.333 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.822 -12.257 2.217 1.00 0.00 H new ATOM 352 N GLN A 29 -8.625 -8.417 3.733 1.00 0.00 N ATOM 353 CA GLN A 29 -8.014 -8.134 5.074 1.00 0.00 C ATOM 354 C GLN A 29 -8.630 -6.901 5.757 1.00 0.00 C ATOM 355 O GLN A 29 -8.285 -6.584 6.881 1.00 0.00 O ATOM 356 CB GLN A 29 -6.545 -7.865 4.758 1.00 0.00 C ATOM 357 CG GLN A 29 -5.909 -9.115 4.144 1.00 0.00 C ATOM 358 CD GLN A 29 -5.439 -10.061 5.255 1.00 0.00 C ATOM 359 OE1 GLN A 29 -5.249 -9.648 6.382 1.00 0.00 O ATOM 360 NE2 GLN A 29 -5.234 -11.321 4.981 1.00 0.00 N ATOM 0 H GLN A 29 -8.269 -7.846 2.966 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.176 -8.963 5.763 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.460 -7.026 4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.013 -7.585 5.667 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -6.630 -9.623 3.503 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.066 -8.832 3.514 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -5.393 -11.670 4.036 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.915 -11.957 5.712 1.00 0.00 H new ATOM 369 N GLY A 30 -9.514 -6.193 5.098 1.00 0.00 N ATOM 370 CA GLY A 30 -10.116 -4.974 5.729 1.00 0.00 C ATOM 371 C GLY A 30 -9.248 -3.734 5.431 1.00 0.00 C ATOM 372 O GLY A 30 -9.501 -2.658 5.940 1.00 0.00 O ATOM 0 H GLY A 30 -9.844 -6.403 4.156 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -11.126 -4.820 5.348 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.200 -5.117 6.806 1.00 0.00 H new ATOM 376 N LEU A 31 -8.238 -3.878 4.604 1.00 0.00 N ATOM 377 CA LEU A 31 -7.364 -2.715 4.257 1.00 0.00 C ATOM 378 C LEU A 31 -7.753 -2.180 2.881 1.00 0.00 C ATOM 379 O LEU A 31 -7.706 -2.891 1.895 1.00 0.00 O ATOM 380 CB LEU A 31 -5.947 -3.282 4.247 1.00 0.00 C ATOM 381 CG LEU A 31 -5.501 -3.522 5.689 1.00 0.00 C ATOM 382 CD1 LEU A 31 -4.607 -4.761 5.746 1.00 0.00 C ATOM 383 CD2 LEU A 31 -4.716 -2.306 6.194 1.00 0.00 C ATOM 0 H LEU A 31 -7.982 -4.757 4.153 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.457 -1.886 4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.918 -4.214 3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.267 -2.589 3.752 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.378 -3.674 6.318 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.288 -4.933 6.774 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.163 -5.628 5.389 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.731 -4.607 5.116 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -4.399 -2.479 7.222 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.839 -2.152 5.565 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.351 -1.421 6.154 1.00 0.00 H new ATOM 395 N THR A 32 -8.167 -0.942 2.815 1.00 0.00 N ATOM 396 CA THR A 32 -8.598 -0.372 1.499 1.00 0.00 C ATOM 397 C THR A 32 -7.854 0.922 1.134 1.00 0.00 C ATOM 398 O THR A 32 -7.745 1.248 -0.035 1.00 0.00 O ATOM 399 CB THR A 32 -10.096 -0.093 1.658 1.00 0.00 C ATOM 400 OG1 THR A 32 -10.360 0.380 2.971 1.00 0.00 O ATOM 401 CG2 THR A 32 -10.884 -1.380 1.404 1.00 0.00 C ATOM 0 H THR A 32 -8.226 -0.303 3.608 1.00 0.00 H new ATOM 0 HA THR A 32 -8.375 -1.069 0.692 1.00 0.00 H new ATOM 0 HB THR A 32 -10.401 0.666 0.938 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.319 0.559 3.068 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.950 -1.182 1.517 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.686 -1.734 0.392 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.578 -2.141 2.121 1.00 0.00 H new ATOM 409 N THR A 33 -7.376 1.685 2.094 1.00 0.00 N ATOM 410 CA THR A 33 -6.686 2.970 1.734 1.00 0.00 C ATOM 411 C THR A 33 -5.166 2.878 1.936 1.00 0.00 C ATOM 412 O THR A 33 -4.663 2.036 2.657 1.00 0.00 O ATOM 413 CB THR A 33 -7.279 4.044 2.656 1.00 0.00 C ATOM 414 OG1 THR A 33 -8.616 3.703 3.012 1.00 0.00 O ATOM 415 CG2 THR A 33 -7.284 5.389 1.923 1.00 0.00 C ATOM 0 H THR A 33 -7.432 1.479 3.092 1.00 0.00 H new ATOM 0 HA THR A 33 -6.842 3.203 0.681 1.00 0.00 H new ATOM 0 HB THR A 33 -6.674 4.111 3.560 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.984 4.394 3.602 1.00 0.00 H new ATOM 0 HG21 THR A 33 -7.704 6.156 2.573 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.263 5.661 1.654 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.888 5.309 1.019 1.00 0.00 H new ATOM 423 N ILE A 34 -4.441 3.756 1.289 1.00 0.00 N ATOM 424 CA ILE A 34 -2.950 3.762 1.407 1.00 0.00 C ATOM 425 C ILE A 34 -2.527 4.222 2.805 1.00 0.00 C ATOM 426 O ILE A 34 -1.504 3.806 3.316 1.00 0.00 O ATOM 427 CB ILE A 34 -2.456 4.751 0.338 1.00 0.00 C ATOM 428 CG1 ILE A 34 -2.818 4.220 -1.051 1.00 0.00 C ATOM 429 CG2 ILE A 34 -0.933 4.915 0.432 1.00 0.00 C ATOM 430 CD1 ILE A 34 -2.502 5.287 -2.103 1.00 0.00 C ATOM 0 H ILE A 34 -4.823 4.477 0.677 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.527 2.768 1.260 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.932 5.718 0.503 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.257 3.309 -1.261 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.876 3.959 -1.088 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.595 5.618 -0.330 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.668 5.295 1.419 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.453 3.949 0.274 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.759 4.910 -3.093 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.082 6.186 -1.895 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.439 5.526 -2.071 1.00 0.00 H new ATOM 442 N TYR A 35 -3.295 5.087 3.420 1.00 0.00 N ATOM 443 CA TYR A 35 -2.923 5.590 4.779 1.00 0.00 C ATOM 444 C TYR A 35 -2.791 4.433 5.769 1.00 0.00 C ATOM 445 O TYR A 35 -2.045 4.516 6.727 1.00 0.00 O ATOM 446 CB TYR A 35 -4.047 6.543 5.189 1.00 0.00 C ATOM 447 CG TYR A 35 -3.811 7.880 4.529 1.00 0.00 C ATOM 448 CD1 TYR A 35 -2.888 8.774 5.084 1.00 0.00 C ATOM 449 CD2 TYR A 35 -4.503 8.224 3.362 1.00 0.00 C ATOM 450 CE1 TYR A 35 -2.655 10.011 4.474 1.00 0.00 C ATOM 451 CE2 TYR A 35 -4.272 9.463 2.751 1.00 0.00 C ATOM 452 CZ TYR A 35 -3.348 10.356 3.308 1.00 0.00 C ATOM 453 OH TYR A 35 -3.119 11.577 2.707 1.00 0.00 O ATOM 0 H TYR A 35 -4.162 5.466 3.040 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.958 6.096 4.771 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -5.014 6.139 4.889 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -4.071 6.655 6.273 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -2.355 8.508 5.985 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.215 7.534 2.933 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.941 10.699 4.902 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.806 9.730 1.851 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.680 11.658 1.907 1.00 0.00 H new ATOM 463 N GLN A 36 -3.484 3.352 5.534 1.00 0.00 N ATOM 464 CA GLN A 36 -3.374 2.180 6.454 1.00 0.00 C ATOM 465 C GLN A 36 -1.993 1.541 6.294 1.00 0.00 C ATOM 466 O GLN A 36 -1.422 1.023 7.235 1.00 0.00 O ATOM 467 CB GLN A 36 -4.460 1.205 5.993 1.00 0.00 C ATOM 468 CG GLN A 36 -5.835 1.853 6.156 1.00 0.00 C ATOM 469 CD GLN A 36 -6.425 1.475 7.516 1.00 0.00 C ATOM 470 OE1 GLN A 36 -6.411 2.264 8.440 1.00 0.00 O ATOM 471 NE2 GLN A 36 -6.949 0.291 7.676 1.00 0.00 N ATOM 0 H GLN A 36 -4.121 3.228 4.747 1.00 0.00 H new ATOM 0 HA GLN A 36 -3.496 2.457 7.501 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.298 0.931 4.951 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.409 0.286 6.576 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.749 2.937 6.075 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -6.499 1.525 5.357 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.960 -0.371 6.900 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.347 0.027 8.577 1.00 0.00 H new ATOM 480 N ILE A 37 -1.466 1.562 5.096 1.00 0.00 N ATOM 481 CA ILE A 37 -0.126 0.939 4.846 1.00 0.00 C ATOM 482 C ILE A 37 1.001 1.987 4.806 1.00 0.00 C ATOM 483 O ILE A 37 2.119 1.670 4.443 1.00 0.00 O ATOM 484 CB ILE A 37 -0.250 0.232 3.491 1.00 0.00 C ATOM 485 CG1 ILE A 37 -0.594 1.246 2.394 1.00 0.00 C ATOM 486 CG2 ILE A 37 -1.355 -0.823 3.565 1.00 0.00 C ATOM 487 CD1 ILE A 37 -0.378 0.604 1.021 1.00 0.00 C ATOM 0 H ILE A 37 -1.905 1.984 4.278 1.00 0.00 H new ATOM 0 HA ILE A 37 0.137 0.251 5.650 1.00 0.00 H new ATOM 0 HB ILE A 37 0.702 -0.244 3.253 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.629 1.572 2.496 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.031 2.133 2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.443 -1.326 2.602 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.109 -1.554 4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.302 -0.342 3.811 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.622 1.324 0.240 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.664 0.300 0.921 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.022 -0.270 0.923 1.00 0.00 H new ATOM 499 N GLU A 38 0.735 3.219 5.178 1.00 0.00 N ATOM 500 CA GLU A 38 1.821 4.255 5.158 1.00 0.00 C ATOM 501 C GLU A 38 2.970 3.844 6.081 1.00 0.00 C ATOM 502 O GLU A 38 4.125 4.096 5.791 1.00 0.00 O ATOM 503 CB GLU A 38 1.177 5.558 5.640 1.00 0.00 C ATOM 504 CG GLU A 38 0.437 6.217 4.477 1.00 0.00 C ATOM 505 CD GLU A 38 1.447 6.835 3.508 1.00 0.00 C ATOM 506 OE1 GLU A 38 2.358 7.496 3.976 1.00 0.00 O ATOM 507 OE2 GLU A 38 1.287 6.641 2.314 1.00 0.00 O ATOM 0 H GLU A 38 -0.177 3.550 5.492 1.00 0.00 H new ATOM 0 HA GLU A 38 2.242 4.371 4.159 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.485 5.354 6.457 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.940 6.232 6.029 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.175 5.479 3.958 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.239 6.985 4.852 1.00 0.00 H new ATOM 514 N HIS A 39 2.666 3.210 7.186 1.00 0.00 N ATOM 515 CA HIS A 39 3.745 2.778 8.126 1.00 0.00 C ATOM 516 C HIS A 39 4.155 1.328 7.840 1.00 0.00 C ATOM 517 O HIS A 39 5.241 0.905 8.191 1.00 0.00 O ATOM 518 CB HIS A 39 3.132 2.891 9.522 1.00 0.00 C ATOM 519 CG HIS A 39 2.936 4.340 9.870 1.00 0.00 C ATOM 520 ND1 HIS A 39 2.051 4.748 10.856 1.00 0.00 N ATOM 521 CD2 HIS A 39 3.499 5.488 9.373 1.00 0.00 C ATOM 522 CE1 HIS A 39 2.106 6.089 10.919 1.00 0.00 C ATOM 523 NE2 HIS A 39 2.973 6.592 10.036 1.00 0.00 N ATOM 0 H HIS A 39 1.718 2.973 7.477 1.00 0.00 H new ATOM 0 HA HIS A 39 4.642 3.389 8.023 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.177 2.366 9.555 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.783 2.415 10.256 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.238 5.529 8.587 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.520 6.688 11.601 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.200 7.574 9.881 1.00 0.00 H new ATOM 531 N TYR A 40 3.299 0.565 7.202 1.00 0.00 N ATOM 532 CA TYR A 40 3.642 -0.857 6.892 1.00 0.00 C ATOM 533 C TYR A 40 4.884 -0.919 5.996 1.00 0.00 C ATOM 534 O TYR A 40 4.997 -0.195 5.025 1.00 0.00 O ATOM 535 CB TYR A 40 2.423 -1.417 6.154 1.00 0.00 C ATOM 536 CG TYR A 40 1.409 -1.923 7.153 1.00 0.00 C ATOM 537 CD1 TYR A 40 0.857 -1.050 8.097 1.00 0.00 C ATOM 538 CD2 TYR A 40 1.024 -3.270 7.136 1.00 0.00 C ATOM 539 CE1 TYR A 40 -0.081 -1.522 9.022 1.00 0.00 C ATOM 540 CE2 TYR A 40 0.085 -3.740 8.061 1.00 0.00 C ATOM 541 CZ TYR A 40 -0.467 -2.866 9.004 1.00 0.00 C ATOM 542 OH TYR A 40 -1.392 -3.330 9.916 1.00 0.00 O ATOM 0 H TYR A 40 2.378 0.867 6.883 1.00 0.00 H new ATOM 0 HA TYR A 40 3.868 -1.428 7.793 1.00 0.00 H new ATOM 0 HB2 TYR A 40 1.977 -0.643 5.529 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.728 -2.226 5.490 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.155 -0.012 8.112 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.452 -3.945 6.410 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.507 -0.848 9.750 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -0.214 -4.778 8.047 1.00 0.00 H new ATOM 0 HH TYR A 40 -1.549 -4.286 9.765 1.00 0.00 H new ATOM 552 N SER A 41 5.813 -1.782 6.320 1.00 0.00 N ATOM 553 CA SER A 41 7.055 -1.907 5.497 1.00 0.00 C ATOM 554 C SER A 41 6.931 -3.091 4.548 1.00 0.00 C ATOM 555 O SER A 41 5.881 -3.685 4.417 1.00 0.00 O ATOM 556 CB SER A 41 8.202 -2.147 6.485 1.00 0.00 C ATOM 557 OG SER A 41 7.715 -2.804 7.651 1.00 0.00 O ATOM 0 H SER A 41 5.765 -2.409 7.123 1.00 0.00 H new ATOM 0 HA SER A 41 7.227 -1.014 4.897 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.977 -2.752 6.014 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.661 -1.197 6.759 1.00 0.00 H new ATOM 0 HG SER A 41 8.455 -2.954 8.275 1.00 0.00 H new ATOM 563 N MET A 42 8.001 -3.435 3.890 1.00 0.00 N ATOM 564 CA MET A 42 7.969 -4.593 2.943 1.00 0.00 C ATOM 565 C MET A 42 7.627 -5.879 3.708 1.00 0.00 C ATOM 566 O MET A 42 6.874 -6.712 3.242 1.00 0.00 O ATOM 567 CB MET A 42 9.377 -4.655 2.348 1.00 0.00 C ATOM 568 CG MET A 42 9.582 -3.448 1.429 1.00 0.00 C ATOM 569 SD MET A 42 11.267 -3.461 0.764 1.00 0.00 S ATOM 570 CE MET A 42 10.975 -4.641 -0.575 1.00 0.00 C ATOM 0 H MET A 42 8.903 -2.964 3.965 1.00 0.00 H new ATOM 0 HA MET A 42 7.215 -4.483 2.164 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.122 -4.654 3.143 1.00 0.00 H new ATOM 0 HB3 MET A 42 9.509 -5.581 1.789 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.859 -3.474 0.613 1.00 0.00 H new ATOM 0 HG3 MET A 42 9.407 -2.525 1.981 1.00 0.00 H new ATOM 0 HE1 MET A 42 11.755 -5.402 -0.566 1.00 0.00 H new ATOM 0 HE2 MET A 42 10.004 -5.116 -0.436 1.00 0.00 H new ATOM 0 HE3 MET A 42 10.990 -4.118 -1.531 1.00 0.00 H new ATOM 580 N ASP A 43 8.175 -6.031 4.887 1.00 0.00 N ATOM 581 CA ASP A 43 7.887 -7.248 5.713 1.00 0.00 C ATOM 582 C ASP A 43 6.421 -7.257 6.164 1.00 0.00 C ATOM 583 O ASP A 43 5.774 -8.286 6.191 1.00 0.00 O ATOM 584 CB ASP A 43 8.820 -7.144 6.923 1.00 0.00 C ATOM 585 CG ASP A 43 10.268 -7.382 6.484 1.00 0.00 C ATOM 586 OD1 ASP A 43 10.466 -8.123 5.534 1.00 0.00 O ATOM 587 OD2 ASP A 43 11.155 -6.826 7.110 1.00 0.00 O ATOM 0 H ASP A 43 8.813 -5.362 5.317 1.00 0.00 H new ATOM 0 HA ASP A 43 8.050 -8.168 5.152 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.727 -6.160 7.382 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.534 -7.876 7.678 1.00 0.00 H new ATOM 592 N ASP A 44 5.910 -6.114 6.528 1.00 0.00 N ATOM 593 CA ASP A 44 4.491 -6.028 6.996 1.00 0.00 C ATOM 594 C ASP A 44 3.523 -6.395 5.864 1.00 0.00 C ATOM 595 O ASP A 44 2.479 -6.973 6.092 1.00 0.00 O ATOM 596 CB ASP A 44 4.290 -4.570 7.408 1.00 0.00 C ATOM 597 CG ASP A 44 5.086 -4.279 8.684 1.00 0.00 C ATOM 598 OD1 ASP A 44 5.264 -5.193 9.474 1.00 0.00 O ATOM 599 OD2 ASP A 44 5.510 -3.146 8.846 1.00 0.00 O ATOM 0 H ASP A 44 6.415 -5.228 6.523 1.00 0.00 H new ATOM 0 HA ASP A 44 4.296 -6.718 7.817 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.615 -3.907 6.606 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.231 -4.372 7.575 1.00 0.00 H new ATOM 604 N LEU A 45 3.862 -6.047 4.650 1.00 0.00 N ATOM 605 CA LEU A 45 2.967 -6.354 3.489 1.00 0.00 C ATOM 606 C LEU A 45 2.934 -7.860 3.204 1.00 0.00 C ATOM 607 O LEU A 45 1.970 -8.368 2.662 1.00 0.00 O ATOM 608 CB LEU A 45 3.567 -5.589 2.303 1.00 0.00 C ATOM 609 CG LEU A 45 2.703 -5.797 1.054 1.00 0.00 C ATOM 610 CD1 LEU A 45 1.297 -5.241 1.294 1.00 0.00 C ATOM 611 CD2 LEU A 45 3.340 -5.063 -0.126 1.00 0.00 C ATOM 0 H LEU A 45 4.725 -5.560 4.409 1.00 0.00 H new ATOM 0 HA LEU A 45 1.937 -6.057 3.685 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.630 -4.527 2.539 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.583 -5.934 2.114 1.00 0.00 H new ATOM 0 HG LEU A 45 2.636 -6.863 0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.689 -5.392 0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.840 -5.759 2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.360 -4.175 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.729 -5.208 -1.017 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.406 -3.999 0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.340 -5.458 -0.303 1.00 0.00 H new ATOM 623 N ALA A 46 3.976 -8.579 3.554 1.00 0.00 N ATOM 624 CA ALA A 46 3.994 -10.058 3.289 1.00 0.00 C ATOM 625 C ALA A 46 2.791 -10.727 3.965 1.00 0.00 C ATOM 626 O ALA A 46 2.125 -11.558 3.378 1.00 0.00 O ATOM 627 CB ALA A 46 5.301 -10.567 3.900 1.00 0.00 C ATOM 0 H ALA A 46 4.811 -8.210 4.009 1.00 0.00 H new ATOM 0 HA ALA A 46 3.933 -10.284 2.224 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.381 -11.643 3.743 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.144 -10.067 3.423 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.310 -10.354 4.969 1.00 0.00 H new ATOM 633 N SER A 47 2.505 -10.366 5.195 1.00 0.00 N ATOM 634 CA SER A 47 1.336 -10.973 5.916 1.00 0.00 C ATOM 635 C SER A 47 0.052 -10.810 5.090 1.00 0.00 C ATOM 636 O SER A 47 -0.903 -11.543 5.260 1.00 0.00 O ATOM 637 CB SER A 47 1.227 -10.197 7.230 1.00 0.00 C ATOM 638 OG SER A 47 0.234 -10.799 8.049 1.00 0.00 O ATOM 0 H SER A 47 3.031 -9.676 5.732 1.00 0.00 H new ATOM 0 HA SER A 47 1.471 -12.042 6.083 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.188 -10.195 7.745 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.969 -9.157 7.031 1.00 0.00 H new ATOM 0 HG SER A 47 0.162 -10.305 8.893 1.00 0.00 H new ATOM 644 N LEU A 48 0.027 -9.848 4.199 1.00 0.00 N ATOM 645 CA LEU A 48 -1.188 -9.614 3.353 1.00 0.00 C ATOM 646 C LEU A 48 -1.367 -10.715 2.284 1.00 0.00 C ATOM 647 O LEU A 48 -2.276 -10.646 1.485 1.00 0.00 O ATOM 648 CB LEU A 48 -0.943 -8.257 2.689 1.00 0.00 C ATOM 649 CG LEU A 48 -2.243 -7.452 2.669 1.00 0.00 C ATOM 650 CD1 LEU A 48 -1.926 -5.972 2.445 1.00 0.00 C ATOM 651 CD2 LEU A 48 -3.136 -7.960 1.535 1.00 0.00 C ATOM 0 H LEU A 48 0.802 -9.210 4.020 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.099 -9.633 3.951 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.173 -7.709 3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.576 -8.399 1.672 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.759 -7.571 3.622 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.853 -5.399 2.431 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.288 -5.610 3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.410 -5.851 1.493 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.064 -7.388 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.619 -7.840 0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.363 -9.014 1.695 1.00 0.00 H new ATOM 663 N LYS A 49 -0.509 -11.726 2.272 1.00 0.00 N ATOM 664 CA LYS A 49 -0.591 -12.872 1.289 1.00 0.00 C ATOM 665 C LYS A 49 -0.113 -12.465 -0.108 1.00 0.00 C ATOM 666 O LYS A 49 -0.197 -13.245 -1.039 1.00 0.00 O ATOM 667 CB LYS A 49 -2.056 -13.351 1.238 1.00 0.00 C ATOM 668 CG LYS A 49 -2.560 -13.643 2.656 1.00 0.00 C ATOM 669 CD LYS A 49 -4.014 -14.116 2.594 1.00 0.00 C ATOM 670 CE LYS A 49 -4.540 -14.357 4.014 1.00 0.00 C ATOM 671 NZ LYS A 49 -3.832 -15.577 4.495 1.00 0.00 N ATOM 0 H LYS A 49 0.270 -11.804 2.926 1.00 0.00 H new ATOM 0 HA LYS A 49 0.067 -13.675 1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.680 -12.590 0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -2.133 -14.248 0.624 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.938 -14.406 3.124 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -2.484 -12.747 3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.628 -13.370 2.090 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.084 -15.033 2.009 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.335 -13.503 4.660 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.620 -14.504 4.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.378 -16.015 5.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.734 -16.253 3.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.889 -15.315 4.846 1.00 0.00 H new ATOM 685 N ILE A 50 0.424 -11.279 -0.267 1.00 0.00 N ATOM 686 CA ILE A 50 0.946 -10.870 -1.606 1.00 0.00 C ATOM 687 C ILE A 50 2.319 -11.522 -1.833 1.00 0.00 C ATOM 688 O ILE A 50 3.088 -11.654 -0.901 1.00 0.00 O ATOM 689 CB ILE A 50 1.076 -9.346 -1.544 1.00 0.00 C ATOM 690 CG1 ILE A 50 -0.295 -8.724 -1.265 1.00 0.00 C ATOM 691 CG2 ILE A 50 1.602 -8.822 -2.882 1.00 0.00 C ATOM 692 CD1 ILE A 50 -0.122 -7.255 -0.875 1.00 0.00 C ATOM 0 H ILE A 50 0.522 -10.581 0.470 1.00 0.00 H new ATOM 0 HA ILE A 50 0.294 -11.178 -2.423 1.00 0.00 H new ATOM 0 HB ILE A 50 1.769 -9.077 -0.747 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -0.928 -8.804 -2.148 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -0.796 -9.267 -0.463 1.00 0.00 H new ATOM 0 HG21 ILE A 50 1.694 -7.737 -2.837 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.579 -9.261 -3.086 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.908 -9.094 -3.677 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.099 -6.814 -0.677 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.496 -7.187 0.021 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.361 -6.716 -1.691 1.00 0.00 H new ATOM 704 N PRO A 51 2.595 -11.888 -3.064 1.00 0.00 N ATOM 705 CA PRO A 51 3.928 -12.501 -3.335 1.00 0.00 C ATOM 706 C PRO A 51 5.014 -11.425 -3.210 1.00 0.00 C ATOM 707 O PRO A 51 4.710 -10.256 -3.066 1.00 0.00 O ATOM 708 CB PRO A 51 3.821 -13.015 -4.765 1.00 0.00 C ATOM 709 CG PRO A 51 2.767 -12.170 -5.392 1.00 0.00 C ATOM 710 CD PRO A 51 1.799 -11.803 -4.299 1.00 0.00 C ATOM 0 HA PRO A 51 4.191 -13.298 -2.640 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.770 -12.920 -5.292 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.548 -14.070 -4.787 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.203 -11.276 -5.839 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.261 -12.712 -6.191 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.396 -10.801 -4.444 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.950 -12.487 -4.273 1.00 0.00 H new ATOM 718 N GLU A 52 6.273 -11.796 -3.261 1.00 0.00 N ATOM 719 CA GLU A 52 7.365 -10.779 -3.141 1.00 0.00 C ATOM 720 C GLU A 52 7.421 -9.891 -4.389 1.00 0.00 C ATOM 721 O GLU A 52 7.778 -8.731 -4.319 1.00 0.00 O ATOM 722 CB GLU A 52 8.653 -11.597 -3.003 1.00 0.00 C ATOM 723 CG GLU A 52 9.839 -10.648 -2.835 1.00 0.00 C ATOM 724 CD GLU A 52 11.144 -11.445 -2.694 1.00 0.00 C ATOM 725 OE1 GLU A 52 11.077 -12.652 -2.520 1.00 0.00 O ATOM 726 OE2 GLU A 52 12.195 -10.827 -2.754 1.00 0.00 O ATOM 0 H GLU A 52 6.590 -12.758 -3.380 1.00 0.00 H new ATOM 0 HA GLU A 52 7.209 -10.111 -2.294 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.583 -12.265 -2.145 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.796 -12.223 -3.884 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.904 -9.980 -3.694 1.00 0.00 H new ATOM 0 HG3 GLU A 52 9.691 -10.022 -1.955 1.00 0.00 H new ATOM 733 N GLN A 53 7.082 -10.435 -5.527 1.00 0.00 N ATOM 734 CA GLN A 53 7.126 -9.637 -6.793 1.00 0.00 C ATOM 735 C GLN A 53 6.189 -8.421 -6.688 1.00 0.00 C ATOM 736 O GLN A 53 6.383 -7.421 -7.359 1.00 0.00 O ATOM 737 CB GLN A 53 6.659 -10.621 -7.886 1.00 0.00 C ATOM 738 CG GLN A 53 6.288 -9.868 -9.171 1.00 0.00 C ATOM 739 CD GLN A 53 6.853 -10.602 -10.389 1.00 0.00 C ATOM 740 OE1 GLN A 53 6.133 -11.276 -11.098 1.00 0.00 O ATOM 741 NE2 GLN A 53 8.125 -10.498 -10.658 1.00 0.00 N ATOM 0 H GLN A 53 6.775 -11.401 -5.638 1.00 0.00 H new ATOM 0 HA GLN A 53 8.116 -9.237 -7.009 1.00 0.00 H new ATOM 0 HB2 GLN A 53 7.450 -11.341 -8.096 1.00 0.00 H new ATOM 0 HB3 GLN A 53 5.799 -11.187 -7.529 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.204 -9.787 -9.255 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.681 -8.852 -9.134 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.728 -9.931 -10.061 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.517 -10.983 -11.465 1.00 0.00 H new ATOM 750 N PHE A 54 5.213 -8.484 -5.827 1.00 0.00 N ATOM 751 CA PHE A 54 4.297 -7.323 -5.648 1.00 0.00 C ATOM 752 C PHE A 54 4.646 -6.541 -4.371 1.00 0.00 C ATOM 753 O PHE A 54 4.134 -5.461 -4.154 1.00 0.00 O ATOM 754 CB PHE A 54 2.892 -7.920 -5.564 1.00 0.00 C ATOM 755 CG PHE A 54 2.296 -8.004 -6.953 1.00 0.00 C ATOM 756 CD1 PHE A 54 1.631 -6.896 -7.496 1.00 0.00 C ATOM 757 CD2 PHE A 54 2.403 -9.186 -7.696 1.00 0.00 C ATOM 758 CE1 PHE A 54 1.075 -6.973 -8.779 1.00 0.00 C ATOM 759 CE2 PHE A 54 1.847 -9.261 -8.978 1.00 0.00 C ATOM 760 CZ PHE A 54 1.183 -8.155 -9.519 1.00 0.00 C ATOM 0 H PHE A 54 5.009 -9.291 -5.238 1.00 0.00 H new ATOM 0 HA PHE A 54 4.380 -6.612 -6.470 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.933 -8.912 -5.114 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.261 -7.304 -4.923 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.547 -5.983 -6.925 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.915 -10.041 -7.279 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.563 -6.119 -9.197 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.931 -10.173 -9.550 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.754 -8.214 -10.508 1.00 0.00 H new ATOM 770 N ARG A 55 5.509 -7.066 -3.521 1.00 0.00 N ATOM 771 CA ARG A 55 5.871 -6.318 -2.273 1.00 0.00 C ATOM 772 C ARG A 55 6.734 -5.099 -2.610 1.00 0.00 C ATOM 773 O ARG A 55 6.518 -4.016 -2.097 1.00 0.00 O ATOM 774 CB ARG A 55 6.666 -7.293 -1.398 1.00 0.00 C ATOM 775 CG ARG A 55 5.714 -8.241 -0.663 1.00 0.00 C ATOM 776 CD ARG A 55 6.439 -8.869 0.534 1.00 0.00 C ATOM 777 NE ARG A 55 7.577 -9.631 -0.042 1.00 0.00 N ATOM 778 CZ ARG A 55 7.856 -10.825 0.406 1.00 0.00 C ATOM 779 NH1 ARG A 55 7.295 -11.869 -0.137 1.00 0.00 N ATOM 780 NH2 ARG A 55 8.691 -10.974 1.397 1.00 0.00 N ATOM 0 H ARG A 55 5.970 -7.968 -3.639 1.00 0.00 H new ATOM 0 HA ARG A 55 4.978 -5.958 -1.762 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.357 -7.867 -2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 55 7.267 -6.739 -0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 55 4.833 -7.697 -0.323 1.00 0.00 H new ATOM 0 HG3 ARG A 55 5.366 -9.021 -1.340 1.00 0.00 H new ATOM 0 HD2 ARG A 55 6.790 -8.103 1.225 1.00 0.00 H new ATOM 0 HD3 ARG A 55 5.773 -9.524 1.096 1.00 0.00 H new ATOM 0 HE ARG A 55 8.140 -9.221 -0.787 1.00 0.00 H new ATOM 0 HH11 ARG A 55 6.640 -11.752 -0.910 1.00 0.00 H new ATOM 0 HH12 ARG A 55 7.511 -12.803 0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 55 9.127 -10.157 1.823 1.00 0.00 H new ATOM 0 HH22 ARG A 55 8.908 -11.908 1.745 1.00 0.00 H new ATOM 794 N HIS A 56 7.719 -5.272 -3.457 1.00 0.00 N ATOM 795 CA HIS A 56 8.611 -4.131 -3.818 1.00 0.00 C ATOM 796 C HIS A 56 7.946 -3.228 -4.863 1.00 0.00 C ATOM 797 O HIS A 56 8.208 -2.044 -4.922 1.00 0.00 O ATOM 798 CB HIS A 56 9.887 -4.778 -4.375 1.00 0.00 C ATOM 799 CG HIS A 56 9.577 -5.561 -5.627 1.00 0.00 C ATOM 800 ND1 HIS A 56 9.257 -4.941 -6.825 1.00 0.00 N ATOM 801 CD2 HIS A 56 9.542 -6.910 -5.884 1.00 0.00 C ATOM 802 CE1 HIS A 56 9.048 -5.905 -7.740 1.00 0.00 C ATOM 803 NE2 HIS A 56 9.208 -7.125 -7.219 1.00 0.00 N ATOM 0 H HIS A 56 7.943 -6.156 -3.914 1.00 0.00 H new ATOM 0 HA HIS A 56 8.825 -3.493 -2.960 1.00 0.00 H new ATOM 0 HB2 HIS A 56 10.627 -4.008 -4.594 1.00 0.00 H new ATOM 0 HB3 HIS A 56 10.325 -5.437 -3.625 1.00 0.00 H new ATOM 0 HD1 HIS A 56 9.192 -3.936 -6.984 1.00 0.00 H new ATOM 0 HD2 HIS A 56 9.743 -7.686 -5.161 1.00 0.00 H new ATOM 0 HE1 HIS A 56 8.783 -5.716 -8.770 1.00 0.00 H new ATOM 811 N ALA A 57 7.093 -3.783 -5.687 1.00 0.00 N ATOM 812 CA ALA A 57 6.412 -2.952 -6.728 1.00 0.00 C ATOM 813 C ALA A 57 5.406 -1.998 -6.075 1.00 0.00 C ATOM 814 O ALA A 57 5.323 -0.835 -6.421 1.00 0.00 O ATOM 815 CB ALA A 57 5.688 -3.952 -7.631 1.00 0.00 C ATOM 0 H ALA A 57 6.839 -4.771 -5.685 1.00 0.00 H new ATOM 0 HA ALA A 57 7.119 -2.337 -7.285 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.164 -3.415 -8.421 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.414 -4.633 -8.075 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.970 -4.521 -7.041 1.00 0.00 H new ATOM 821 N ILE A 58 4.646 -2.488 -5.132 1.00 0.00 N ATOM 822 CA ILE A 58 3.637 -1.624 -4.443 1.00 0.00 C ATOM 823 C ILE A 58 4.331 -0.615 -3.522 1.00 0.00 C ATOM 824 O ILE A 58 3.981 0.549 -3.482 1.00 0.00 O ATOM 825 CB ILE A 58 2.764 -2.597 -3.639 1.00 0.00 C ATOM 826 CG1 ILE A 58 2.068 -3.563 -4.601 1.00 0.00 C ATOM 827 CG2 ILE A 58 1.705 -1.825 -2.849 1.00 0.00 C ATOM 828 CD1 ILE A 58 1.391 -4.681 -3.807 1.00 0.00 C ATOM 0 H ILE A 58 4.679 -3.454 -4.806 1.00 0.00 H new ATOM 0 HA ILE A 58 3.046 -1.038 -5.147 1.00 0.00 H new ATOM 0 HB ILE A 58 3.395 -3.151 -2.944 1.00 0.00 H new ATOM 0 HG12 ILE A 58 1.329 -3.028 -5.197 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.794 -3.985 -5.296 1.00 0.00 H new ATOM 0 HG21 ILE A 58 1.091 -2.525 -2.282 1.00 0.00 H new ATOM 0 HG22 ILE A 58 2.195 -1.134 -2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 58 1.073 -1.265 -3.538 1.00 0.00 H new ATOM 0 HD11 ILE A 58 0.896 -5.367 -4.494 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.140 -5.223 -3.230 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.653 -4.251 -3.130 1.00 0.00 H new ATOM 840 N TRP A 59 5.306 -1.063 -2.779 1.00 0.00 N ATOM 841 CA TRP A 59 6.035 -0.152 -1.843 1.00 0.00 C ATOM 842 C TRP A 59 6.696 0.998 -2.610 1.00 0.00 C ATOM 843 O TRP A 59 6.723 2.126 -2.155 1.00 0.00 O ATOM 844 CB TRP A 59 7.096 -1.030 -1.177 1.00 0.00 C ATOM 845 CG TRP A 59 7.487 -0.426 0.131 1.00 0.00 C ATOM 846 CD1 TRP A 59 6.630 -0.140 1.138 1.00 0.00 C ATOM 847 CD2 TRP A 59 8.810 -0.034 0.594 1.00 0.00 C ATOM 848 NE1 TRP A 59 7.343 0.404 2.190 1.00 0.00 N ATOM 849 CE2 TRP A 59 8.690 0.490 1.902 1.00 0.00 C ATOM 850 CE3 TRP A 59 10.090 -0.080 0.013 1.00 0.00 C ATOM 851 CZ2 TRP A 59 9.799 0.951 2.610 1.00 0.00 C ATOM 852 CZ3 TRP A 59 11.209 0.384 0.722 1.00 0.00 C ATOM 853 CH2 TRP A 59 11.064 0.898 2.019 1.00 0.00 C ATOM 0 H TRP A 59 5.633 -2.029 -2.779 1.00 0.00 H new ATOM 0 HA TRP A 59 5.363 0.303 -1.115 1.00 0.00 H new ATOM 0 HB2 TRP A 59 6.707 -2.037 -1.024 1.00 0.00 H new ATOM 0 HB3 TRP A 59 7.968 -1.120 -1.824 1.00 0.00 H new ATOM 0 HD1 TRP A 59 5.563 -0.309 1.123 1.00 0.00 H new ATOM 0 HE1 TRP A 59 6.925 0.705 3.071 1.00 0.00 H new ATOM 0 HE3 TRP A 59 10.213 -0.475 -0.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 9.681 1.346 3.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 12.187 0.345 0.266 1.00 0.00 H new ATOM 0 HH2 TRP A 59 11.929 1.252 2.560 1.00 0.00 H new ATOM 864 N LYS A 60 7.247 0.708 -3.758 1.00 0.00 N ATOM 865 CA LYS A 60 7.937 1.765 -4.564 1.00 0.00 C ATOM 866 C LYS A 60 6.970 2.897 -4.934 1.00 0.00 C ATOM 867 O LYS A 60 7.333 4.059 -4.909 1.00 0.00 O ATOM 868 CB LYS A 60 8.439 1.043 -5.820 1.00 0.00 C ATOM 869 CG LYS A 60 9.308 1.991 -6.649 1.00 0.00 C ATOM 870 CD LYS A 60 9.849 1.246 -7.873 1.00 0.00 C ATOM 871 CE LYS A 60 10.788 2.166 -8.657 1.00 0.00 C ATOM 872 NZ LYS A 60 11.587 1.255 -9.525 1.00 0.00 N ATOM 0 H LYS A 60 7.250 -0.222 -4.178 1.00 0.00 H new ATOM 0 HA LYS A 60 8.750 2.232 -4.008 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.014 0.161 -5.538 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.593 0.697 -6.414 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.724 2.855 -6.965 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.133 2.368 -6.045 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.381 0.348 -7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 60 9.025 0.923 -8.509 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.228 2.887 -9.252 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.431 2.737 -7.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.255 1.814 -10.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 12.115 0.584 -8.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.949 0.730 -10.157 1.00 0.00 H new ATOM 886 N GLY A 61 5.749 2.574 -5.279 1.00 0.00 N ATOM 887 CA GLY A 61 4.762 3.635 -5.653 1.00 0.00 C ATOM 888 C GLY A 61 4.420 4.484 -4.426 1.00 0.00 C ATOM 889 O GLY A 61 4.098 5.652 -4.540 1.00 0.00 O ATOM 0 H GLY A 61 5.392 1.619 -5.318 1.00 0.00 H new ATOM 0 HA2 GLY A 61 5.175 4.267 -6.440 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.857 3.178 -6.053 1.00 0.00 H new ATOM 893 N ILE A 62 4.477 3.901 -3.257 1.00 0.00 N ATOM 894 CA ILE A 62 4.144 4.660 -2.011 1.00 0.00 C ATOM 895 C ILE A 62 5.137 5.811 -1.804 1.00 0.00 C ATOM 896 O ILE A 62 4.764 6.878 -1.356 1.00 0.00 O ATOM 897 CB ILE A 62 4.237 3.637 -0.871 1.00 0.00 C ATOM 898 CG1 ILE A 62 3.179 2.552 -1.084 1.00 0.00 C ATOM 899 CG2 ILE A 62 3.987 4.325 0.477 1.00 0.00 C ATOM 900 CD1 ILE A 62 3.405 1.410 -0.094 1.00 0.00 C ATOM 0 H ILE A 62 4.741 2.927 -3.109 1.00 0.00 H new ATOM 0 HA ILE A 62 3.153 5.111 -2.059 1.00 0.00 H new ATOM 0 HB ILE A 62 5.233 3.195 -0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 62 2.182 2.971 -0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 62 3.231 2.176 -2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 62 4.055 3.590 1.279 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.735 5.103 0.633 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.993 4.772 0.478 1.00 0.00 H new ATOM 0 HD11 ILE A 62 2.650 0.639 -0.249 1.00 0.00 H new ATOM 0 HD12 ILE A 62 4.396 0.984 -0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 62 3.331 1.791 0.924 1.00 0.00 H new ATOM 912 N LEU A 63 6.393 5.603 -2.113 1.00 0.00 N ATOM 913 CA LEU A 63 7.403 6.694 -1.914 1.00 0.00 C ATOM 914 C LEU A 63 7.023 7.923 -2.751 1.00 0.00 C ATOM 915 O LEU A 63 7.043 9.040 -2.271 1.00 0.00 O ATOM 916 CB LEU A 63 8.726 6.107 -2.406 1.00 0.00 C ATOM 917 CG LEU A 63 9.182 5.006 -1.447 1.00 0.00 C ATOM 918 CD1 LEU A 63 10.368 4.257 -2.059 1.00 0.00 C ATOM 919 CD2 LEU A 63 9.596 5.626 -0.105 1.00 0.00 C ATOM 0 H LEU A 63 6.763 4.731 -2.492 1.00 0.00 H new ATOM 0 HA LEU A 63 7.461 7.017 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 63 8.605 5.702 -3.411 1.00 0.00 H new ATOM 0 HB3 LEU A 63 9.483 6.889 -2.466 1.00 0.00 H new ATOM 0 HG LEU A 63 8.361 4.309 -1.279 1.00 0.00 H new ATOM 0 HD11 LEU A 63 10.694 3.472 -1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 63 10.067 3.811 -3.007 1.00 0.00 H new ATOM 0 HD13 LEU A 63 11.189 4.953 -2.230 1.00 0.00 H new ATOM 0 HD21 LEU A 63 9.920 4.838 0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 63 10.415 6.327 -0.265 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.747 6.154 0.329 1.00 0.00 H new ATOM 931 N ASP A 64 6.687 7.720 -3.998 1.00 0.00 N ATOM 932 CA ASP A 64 6.312 8.868 -4.883 1.00 0.00 C ATOM 933 C ASP A 64 5.097 9.608 -4.313 1.00 0.00 C ATOM 934 O ASP A 64 5.029 10.822 -4.346 1.00 0.00 O ATOM 935 CB ASP A 64 5.973 8.240 -6.239 1.00 0.00 C ATOM 936 CG ASP A 64 7.252 7.706 -6.896 1.00 0.00 C ATOM 937 OD1 ASP A 64 8.315 8.233 -6.605 1.00 0.00 O ATOM 938 OD2 ASP A 64 7.146 6.775 -7.675 1.00 0.00 O ATOM 0 H ASP A 64 6.655 6.804 -4.446 1.00 0.00 H new ATOM 0 HA ASP A 64 7.116 9.599 -4.965 1.00 0.00 H new ATOM 0 HB2 ASP A 64 5.256 7.430 -6.106 1.00 0.00 H new ATOM 0 HB3 ASP A 64 5.502 8.980 -6.886 1.00 0.00 H new ATOM 943 N HIS A 65 4.137 8.885 -3.791 1.00 0.00 N ATOM 944 CA HIS A 65 2.920 9.546 -3.217 1.00 0.00 C ATOM 945 C HIS A 65 3.320 10.485 -2.074 1.00 0.00 C ATOM 946 O HIS A 65 2.812 11.583 -1.952 1.00 0.00 O ATOM 947 CB HIS A 65 2.063 8.390 -2.681 1.00 0.00 C ATOM 948 CG HIS A 65 0.795 8.927 -2.070 1.00 0.00 C ATOM 949 ND1 HIS A 65 -0.131 9.656 -2.798 1.00 0.00 N ATOM 950 CD2 HIS A 65 0.294 8.851 -0.793 1.00 0.00 C ATOM 951 CE1 HIS A 65 -1.133 9.987 -1.961 1.00 0.00 C ATOM 952 NE2 HIS A 65 -0.924 9.521 -0.727 1.00 0.00 N ATOM 0 H HIS A 65 4.142 7.866 -3.737 1.00 0.00 H new ATOM 0 HA HIS A 65 2.387 10.147 -3.954 1.00 0.00 H new ATOM 0 HB2 HIS A 65 1.823 7.700 -3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.624 7.826 -1.936 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.773 8.348 0.034 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -2.001 10.560 -2.253 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.527 9.632 0.088 1.00 0.00 H new ATOM 960 N ARG A 66 4.228 10.053 -1.245 1.00 0.00 N ATOM 961 CA ARG A 66 4.683 10.898 -0.103 1.00 0.00 C ATOM 962 C ARG A 66 5.348 12.182 -0.608 1.00 0.00 C ATOM 963 O ARG A 66 5.197 13.240 -0.024 1.00 0.00 O ATOM 964 CB ARG A 66 5.684 10.019 0.636 1.00 0.00 C ATOM 965 CG ARG A 66 6.189 10.728 1.883 1.00 0.00 C ATOM 966 CD ARG A 66 7.120 9.776 2.621 1.00 0.00 C ATOM 967 NE ARG A 66 6.215 8.809 3.304 1.00 0.00 N ATOM 968 CZ ARG A 66 6.674 7.653 3.696 1.00 0.00 C ATOM 969 NH1 ARG A 66 7.728 7.595 4.463 1.00 0.00 N ATOM 970 NH2 ARG A 66 6.079 6.555 3.320 1.00 0.00 N ATOM 0 H ARG A 66 4.680 9.141 -1.310 1.00 0.00 H new ATOM 0 HA ARG A 66 3.860 11.218 0.536 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.215 9.074 0.911 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.522 9.780 -0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.716 11.644 1.614 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.354 11.016 2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.793 9.268 1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.743 10.310 3.339 1.00 0.00 H new ATOM 0 HE ARG A 66 5.237 9.051 3.465 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.193 8.454 4.756 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.087 6.691 4.769 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.255 6.601 2.720 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.437 5.650 3.626 1.00 0.00 H new ATOM 984 N GLN A 67 6.101 12.091 -1.672 1.00 0.00 N ATOM 985 CA GLN A 67 6.806 13.297 -2.213 1.00 0.00 C ATOM 986 C GLN A 67 5.813 14.391 -2.605 1.00 0.00 C ATOM 987 O GLN A 67 6.093 15.566 -2.458 1.00 0.00 O ATOM 988 CB GLN A 67 7.562 12.803 -3.449 1.00 0.00 C ATOM 989 CG GLN A 67 8.718 11.900 -3.011 1.00 0.00 C ATOM 990 CD GLN A 67 9.346 11.232 -4.238 1.00 0.00 C ATOM 991 OE1 GLN A 67 8.731 11.150 -5.285 1.00 0.00 O ATOM 992 NE2 GLN A 67 10.552 10.746 -4.152 1.00 0.00 N ATOM 0 H GLN A 67 6.261 11.230 -2.195 1.00 0.00 H new ATOM 0 HA GLN A 67 7.470 13.734 -1.468 1.00 0.00 H new ATOM 0 HB2 GLN A 67 6.887 12.255 -4.107 1.00 0.00 H new ATOM 0 HB3 GLN A 67 7.944 13.651 -4.018 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.468 12.486 -2.480 1.00 0.00 H new ATOM 0 HG3 GLN A 67 8.356 11.141 -2.317 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.068 10.814 -3.275 1.00 0.00 H new ATOM 0 HE22 GLN A 67 10.980 10.297 -4.962 1.00 0.00 H new ATOM 1001 N LEU A 68 4.670 14.021 -3.114 1.00 0.00 N ATOM 1002 CA LEU A 68 3.672 15.043 -3.527 1.00 0.00 C ATOM 1003 C LEU A 68 3.079 15.744 -2.305 1.00 0.00 C ATOM 1004 O LEU A 68 2.854 16.941 -2.321 1.00 0.00 O ATOM 1005 CB LEU A 68 2.595 14.260 -4.287 1.00 0.00 C ATOM 1006 CG LEU A 68 2.561 14.730 -5.738 1.00 0.00 C ATOM 1007 CD1 LEU A 68 2.162 13.563 -6.644 1.00 0.00 C ATOM 1008 CD2 LEU A 68 1.548 15.868 -5.891 1.00 0.00 C ATOM 0 H LEU A 68 4.385 13.053 -3.261 1.00 0.00 H new ATOM 0 HA LEU A 68 4.116 15.826 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU A 68 2.807 13.192 -4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 68 1.622 14.411 -3.821 1.00 0.00 H new ATOM 0 HG LEU A 68 3.550 15.090 -6.023 1.00 0.00 H new ATOM 0 HD11 LEU A 68 2.138 13.899 -7.681 1.00 0.00 H new ATOM 0 HD12 LEU A 68 2.889 12.757 -6.541 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.175 13.200 -6.357 1.00 0.00 H new ATOM 0 HD21 LEU A 68 1.528 16.200 -6.929 1.00 0.00 H new ATOM 0 HD22 LEU A 68 0.558 15.515 -5.604 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.836 16.701 -5.249 1.00 0.00 H new