USER MOD reduce.3.24.130724 H: found=0, std=0, add=548, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 545 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 28 LYS NZ :NH3+ -161:sc= 1.94 (180deg=1.08) USER MOD Set 1.2: A 29 HIS : no HE2:sc= 1.42 K(o=4.5,f=-12!) USER MOD Set 1.3: A 61 THR OG1 : rot 75:sc= 1.1 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= 0.32 USER MOD Set 2.2: A 17 SER OG : rot -85:sc= 0.969 USER MOD Set 2.3: A 18 CYS SG : rot 180:sc= 0.0336 USER MOD Single : A 13 MET CE :methyl -179:sc= -0.623 (180deg=-0.64) USER MOD Single : A 14 THR OG1 : rot -37:sc= 0.901 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.0171 F(o=-0.52,f=-0.017) USER MOD Single : A 21 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0303) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 120:sc= 0 USER MOD Single : A 27 THR OG1 : rot 83:sc= 1.25 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 110:sc= -0.0548 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -140:sc= -0.272 USER MOD Single : A 42 ASN : amide:sc= 0.997 K(o=1,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -133:sc= 0.496 (180deg=-0.721!) USER MOD Single : A 45 HIS : no HE2:sc= 0.00694 K(o=0.0069,f=-5.8!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 90:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 64 SER OG : rot -18:sc= 0.0758 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLY A 4 5.212 3.611 -11.354 1.00 1.14 N ATOM 40 CA GLY A 4 5.770 2.956 -10.184 1.00 1.63 C ATOM 41 C GLY A 4 4.838 1.869 -9.658 1.00 1.55 C ATOM 42 O GLY A 4 4.254 2.016 -8.592 1.00 2.35 O ATOM 0 HA2 GLY A 4 6.736 2.519 -10.436 1.00 1.63 H new ATOM 0 HA3 GLY A 4 5.948 3.694 -9.402 1.00 1.63 H new ATOM 46 N VAL A 5 4.711 0.754 -10.382 1.00 0.91 N ATOM 47 CA VAL A 5 3.798 -0.303 -9.967 1.00 0.85 C ATOM 48 C VAL A 5 4.444 -1.079 -8.815 1.00 0.91 C ATOM 49 O VAL A 5 5.236 -2.005 -9.006 1.00 1.53 O ATOM 50 CB VAL A 5 3.344 -1.169 -11.158 1.00 0.92 C ATOM 51 CG1 VAL A 5 4.471 -1.725 -12.036 1.00 2.12 C ATOM 52 CG2 VAL A 5 2.469 -2.327 -10.667 1.00 1.67 C ATOM 0 H VAL A 5 5.222 0.565 -11.244 1.00 0.91 H new ATOM 0 HA VAL A 5 2.867 0.121 -9.590 1.00 0.85 H new ATOM 0 HB VAL A 5 2.782 -0.487 -11.796 1.00 0.92 H new ATOM 0 HG11 VAL A 5 4.044 -2.319 -12.844 1.00 2.12 H new ATOM 0 HG12 VAL A 5 5.045 -0.900 -12.457 1.00 2.12 H new ATOM 0 HG13 VAL A 5 5.127 -2.352 -11.432 1.00 2.12 H new ATOM 0 HG21 VAL A 5 2.155 -2.932 -11.518 1.00 1.67 H new ATOM 0 HG22 VAL A 5 3.039 -2.945 -9.974 1.00 1.67 H new ATOM 0 HG23 VAL A 5 1.590 -1.929 -10.160 1.00 1.67 H new ATOM 62 N LEU A 6 4.137 -0.643 -7.598 1.00 0.72 N ATOM 63 CA LEU A 6 4.537 -1.254 -6.349 1.00 0.69 C ATOM 64 C LEU A 6 3.393 -2.157 -5.910 1.00 0.54 C ATOM 65 O LEU A 6 2.417 -1.666 -5.357 1.00 0.65 O ATOM 66 CB LEU A 6 4.817 -0.127 -5.340 1.00 0.80 C ATOM 67 CG LEU A 6 4.892 -0.528 -3.861 1.00 1.31 C ATOM 68 CD1 LEU A 6 5.986 -1.569 -3.635 1.00 1.81 C ATOM 69 CD2 LEU A 6 5.179 0.721 -3.017 1.00 2.15 C ATOM 0 H LEU A 6 3.571 0.193 -7.456 1.00 0.72 H new ATOM 0 HA LEU A 6 5.442 -1.855 -6.436 1.00 0.69 H new ATOM 0 HB2 LEU A 6 5.760 0.347 -5.612 1.00 0.80 H new ATOM 0 HB3 LEU A 6 4.038 0.628 -5.449 1.00 0.80 H new ATOM 0 HG LEU A 6 3.939 -0.967 -3.564 1.00 1.31 H new ATOM 0 HD11 LEU A 6 6.020 -1.838 -2.579 1.00 1.81 H new ATOM 0 HD12 LEU A 6 5.771 -2.457 -4.229 1.00 1.81 H new ATOM 0 HD13 LEU A 6 6.949 -1.156 -3.936 1.00 1.81 H new ATOM 0 HD21 LEU A 6 5.234 0.444 -1.964 1.00 2.15 H new ATOM 0 HD22 LEU A 6 6.128 1.159 -3.327 1.00 2.15 H new ATOM 0 HD23 LEU A 6 4.380 1.448 -3.160 1.00 2.15 H new ATOM 81 N GLU A 7 3.512 -3.471 -6.125 1.00 0.55 N ATOM 82 CA GLU A 7 2.751 -4.401 -5.309 1.00 0.57 C ATOM 83 C GLU A 7 3.643 -4.851 -4.184 1.00 0.66 C ATOM 84 O GLU A 7 4.685 -5.462 -4.446 1.00 0.78 O ATOM 85 CB GLU A 7 2.237 -5.627 -6.045 1.00 0.76 C ATOM 86 CG GLU A 7 1.630 -5.244 -7.378 1.00 1.11 C ATOM 87 CD GLU A 7 0.765 -6.376 -7.906 1.00 1.25 C ATOM 88 OE1 GLU A 7 1.130 -7.543 -7.645 1.00 2.81 O ATOM 89 OE2 GLU A 7 -0.316 -6.095 -8.460 1.00 1.66 O ATOM 0 H GLU A 7 4.109 -3.897 -6.834 1.00 0.55 H new ATOM 0 HA GLU A 7 1.862 -3.869 -4.968 1.00 0.57 H new ATOM 0 HB2 GLU A 7 3.055 -6.331 -6.202 1.00 0.76 H new ATOM 0 HB3 GLU A 7 1.491 -6.136 -5.434 1.00 0.76 H new ATOM 0 HG2 GLU A 7 1.031 -4.340 -7.267 1.00 1.11 H new ATOM 0 HG3 GLU A 7 2.420 -5.016 -8.094 1.00 1.11 H new ATOM 96 N LEU A 8 3.207 -4.591 -2.958 1.00 0.76 N ATOM 97 CA LEU A 8 3.681 -5.329 -1.813 1.00 0.77 C ATOM 98 C LEU A 8 2.604 -6.335 -1.413 1.00 0.69 C ATOM 99 O LEU A 8 1.418 -6.074 -1.621 1.00 0.75 O ATOM 100 CB LEU A 8 4.184 -4.395 -0.694 1.00 0.99 C ATOM 101 CG LEU A 8 3.269 -3.306 -0.103 1.00 0.92 C ATOM 102 CD1 LEU A 8 3.048 -2.099 -1.018 1.00 2.10 C ATOM 103 CD2 LEU A 8 1.940 -3.867 0.393 1.00 2.71 C ATOM 0 H LEU A 8 2.521 -3.868 -2.739 1.00 0.76 H new ATOM 0 HA LEU A 8 4.572 -5.907 -2.057 1.00 0.77 H new ATOM 0 HB2 LEU A 8 4.502 -5.029 0.133 1.00 0.99 H new ATOM 0 HB3 LEU A 8 5.075 -3.894 -1.072 1.00 0.99 H new ATOM 0 HG LEU A 8 3.822 -2.931 0.758 1.00 0.92 H new ATOM 0 HD11 LEU A 8 2.392 -1.382 -0.523 1.00 2.10 H new ATOM 0 HD12 LEU A 8 4.006 -1.626 -1.234 1.00 2.10 H new ATOM 0 HD13 LEU A 8 2.588 -2.428 -1.950 1.00 2.10 H new ATOM 0 HD21 LEU A 8 1.333 -3.058 0.800 1.00 2.71 H new ATOM 0 HD22 LEU A 8 1.411 -4.336 -0.436 1.00 2.71 H new ATOM 0 HD23 LEU A 8 2.125 -4.608 1.171 1.00 2.71 H new ATOM 115 N VAL A 9 3.021 -7.482 -0.872 1.00 0.67 N ATOM 116 CA VAL A 9 2.164 -8.344 -0.077 1.00 0.66 C ATOM 117 C VAL A 9 2.104 -7.699 1.304 1.00 0.66 C ATOM 118 O VAL A 9 3.092 -7.098 1.727 1.00 0.73 O ATOM 119 CB VAL A 9 2.682 -9.795 -0.070 1.00 0.73 C ATOM 120 CG1 VAL A 9 3.968 -9.984 0.746 1.00 1.91 C ATOM 121 CG2 VAL A 9 1.617 -10.770 0.445 1.00 1.36 C ATOM 0 H VAL A 9 3.972 -7.835 -0.978 1.00 0.67 H new ATOM 0 HA VAL A 9 1.158 -8.429 -0.488 1.00 0.66 H new ATOM 0 HB VAL A 9 2.915 -10.015 -1.112 1.00 0.73 H new ATOM 0 HG11 VAL A 9 4.274 -11.029 0.706 1.00 1.91 H new ATOM 0 HG12 VAL A 9 4.758 -9.359 0.330 1.00 1.91 H new ATOM 0 HG13 VAL A 9 3.787 -9.698 1.782 1.00 1.91 H new ATOM 0 HG21 VAL A 9 2.017 -11.784 0.436 1.00 1.36 H new ATOM 0 HG22 VAL A 9 1.338 -10.499 1.463 1.00 1.36 H new ATOM 0 HG23 VAL A 9 0.738 -10.721 -0.198 1.00 1.36 H new ATOM 131 N VAL A 10 0.954 -7.757 1.970 1.00 0.70 N ATOM 132 CA VAL A 10 0.663 -7.067 3.215 1.00 0.67 C ATOM 133 C VAL A 10 -0.143 -8.007 4.107 1.00 0.54 C ATOM 134 O VAL A 10 -1.157 -8.549 3.667 1.00 0.93 O ATOM 135 CB VAL A 10 -0.064 -5.739 2.930 1.00 0.94 C ATOM 136 CG1 VAL A 10 -1.194 -5.862 1.900 1.00 2.47 C ATOM 137 CG2 VAL A 10 -0.534 -5.059 4.222 1.00 2.03 C ATOM 0 H VAL A 10 0.166 -8.313 1.638 1.00 0.70 H new ATOM 0 HA VAL A 10 1.581 -6.804 3.740 1.00 0.67 H new ATOM 0 HB VAL A 10 0.679 -5.090 2.467 1.00 0.94 H new ATOM 0 HG11 VAL A 10 -1.659 -4.887 1.752 1.00 2.47 H new ATOM 0 HG12 VAL A 10 -0.787 -6.218 0.954 1.00 2.47 H new ATOM 0 HG13 VAL A 10 -1.941 -6.569 2.262 1.00 2.47 H new ATOM 0 HG21 VAL A 10 -1.042 -4.126 3.978 1.00 2.03 H new ATOM 0 HG22 VAL A 10 -1.222 -5.719 4.751 1.00 2.03 H new ATOM 0 HG23 VAL A 10 0.327 -4.848 4.856 1.00 2.03 H new ATOM 147 N ARG A 11 0.303 -8.210 5.351 1.00 0.46 N ATOM 148 CA ARG A 11 -0.384 -9.049 6.321 1.00 0.58 C ATOM 149 C ARG A 11 -0.808 -8.213 7.529 1.00 0.56 C ATOM 150 O ARG A 11 -0.207 -7.173 7.805 1.00 0.84 O ATOM 151 CB ARG A 11 0.467 -10.281 6.684 1.00 0.89 C ATOM 152 CG ARG A 11 1.484 -10.094 7.801 1.00 1.89 C ATOM 153 CD ARG A 11 2.026 -11.435 8.328 1.00 2.36 C ATOM 154 NE ARG A 11 2.618 -11.272 9.670 1.00 4.05 N ATOM 155 CZ ARG A 11 3.260 -12.200 10.388 1.00 4.96 C ATOM 156 NH1 ARG A 11 3.347 -13.459 9.944 1.00 4.82 N ATOM 157 NH2 ARG A 11 3.812 -11.841 11.549 1.00 6.58 N ATOM 0 H ARG A 11 1.160 -7.789 5.710 1.00 0.46 H new ATOM 0 HA ARG A 11 -1.299 -9.446 5.881 1.00 0.58 H new ATOM 0 HB2 ARG A 11 -0.206 -11.090 6.967 1.00 0.89 H new ATOM 0 HB3 ARG A 11 0.998 -10.606 5.789 1.00 0.89 H new ATOM 0 HG2 ARG A 11 2.313 -9.488 7.437 1.00 1.89 H new ATOM 0 HG3 ARG A 11 1.023 -9.544 8.621 1.00 1.89 H new ATOM 0 HD2 ARG A 11 1.220 -12.167 8.368 1.00 2.36 H new ATOM 0 HD3 ARG A 11 2.776 -11.824 7.640 1.00 2.36 H new ATOM 0 HE ARG A 11 2.528 -10.350 10.097 1.00 4.05 H new ATOM 0 HH11 ARG A 11 2.922 -13.716 9.053 1.00 4.82 H new ATOM 0 HH12 ARG A 11 3.838 -14.162 10.497 1.00 4.82 H new ATOM 0 HH21 ARG A 11 3.739 -10.876 11.872 1.00 6.58 H new ATOM 0 HH22 ARG A 11 4.307 -12.532 12.114 1.00 6.58 H new ATOM 171 N GLY A 12 -1.846 -8.678 8.233 1.00 0.68 N ATOM 172 CA GLY A 12 -2.446 -8.016 9.388 1.00 0.81 C ATOM 173 C GLY A 12 -3.866 -7.545 9.061 1.00 0.88 C ATOM 174 O GLY A 12 -4.738 -7.541 9.925 1.00 1.54 O ATOM 0 H GLY A 12 -2.306 -9.559 8.002 1.00 0.68 H new ATOM 0 HA2 GLY A 12 -2.470 -8.702 10.235 1.00 0.81 H new ATOM 0 HA3 GLY A 12 -1.834 -7.164 9.685 1.00 0.81 H new ATOM 178 N MET A 13 -4.110 -7.179 7.798 1.00 0.63 N ATOM 179 CA MET A 13 -5.447 -6.929 7.276 1.00 0.72 C ATOM 180 C MET A 13 -6.370 -8.105 7.598 1.00 0.85 C ATOM 181 O MET A 13 -6.018 -9.250 7.321 1.00 1.37 O ATOM 182 CB MET A 13 -5.369 -6.785 5.756 1.00 1.11 C ATOM 183 CG MET A 13 -4.792 -5.444 5.301 1.00 0.88 C ATOM 184 SD MET A 13 -3.951 -5.515 3.702 1.00 1.54 S ATOM 185 CE MET A 13 -5.116 -6.463 2.699 1.00 1.02 C ATOM 0 H MET A 13 -3.372 -7.048 7.106 1.00 0.63 H new ATOM 0 HA MET A 13 -5.839 -6.020 7.733 1.00 0.72 H new ATOM 0 HB2 MET A 13 -4.756 -7.591 5.353 1.00 1.11 H new ATOM 0 HB3 MET A 13 -6.368 -6.904 5.336 1.00 1.11 H new ATOM 0 HG2 MET A 13 -5.598 -4.713 5.245 1.00 0.88 H new ATOM 0 HG3 MET A 13 -4.090 -5.087 6.054 1.00 0.88 H new ATOM 0 HE1 MET A 13 -4.710 -6.594 1.696 1.00 1.02 H new ATOM 0 HE2 MET A 13 -5.278 -7.440 3.155 1.00 1.02 H new ATOM 0 HE3 MET A 13 -6.064 -5.928 2.640 1.00 1.02 H new ATOM 195 N THR A 14 -7.553 -7.823 8.151 1.00 0.75 N ATOM 196 CA THR A 14 -8.521 -8.859 8.487 1.00 1.04 C ATOM 197 C THR A 14 -9.961 -8.324 8.493 1.00 1.23 C ATOM 198 O THR A 14 -10.839 -8.967 9.068 1.00 2.38 O ATOM 199 CB THR A 14 -8.117 -9.507 9.827 1.00 1.37 C ATOM 200 OG1 THR A 14 -8.977 -10.579 10.151 1.00 2.27 O ATOM 201 CG2 THR A 14 -8.109 -8.501 10.986 1.00 1.11 C ATOM 0 H THR A 14 -7.861 -6.877 8.375 1.00 0.75 H new ATOM 0 HA THR A 14 -8.508 -9.628 7.714 1.00 1.04 H new ATOM 0 HB THR A 14 -7.101 -9.878 9.691 1.00 1.37 H new ATOM 0 HG1 THR A 14 -9.892 -10.358 9.879 1.00 2.27 H new ATOM 0 HG21 THR A 14 -7.818 -9.008 11.906 1.00 1.11 H new ATOM 0 HG22 THR A 14 -7.398 -7.704 10.771 1.00 1.11 H new ATOM 0 HG23 THR A 14 -9.106 -8.076 11.106 1.00 1.11 H new ATOM 209 N CYS A 15 -10.228 -7.163 7.881 1.00 0.84 N ATOM 210 CA CYS A 15 -11.553 -6.551 7.890 1.00 0.97 C ATOM 211 C CYS A 15 -11.583 -5.389 6.892 1.00 0.74 C ATOM 212 O CYS A 15 -10.545 -4.772 6.649 1.00 1.01 O ATOM 213 CB CYS A 15 -11.892 -6.065 9.308 1.00 1.45 C ATOM 214 SG CYS A 15 -13.577 -5.411 9.344 1.00 2.27 S ATOM 0 H CYS A 15 -9.529 -6.626 7.368 1.00 0.84 H new ATOM 0 HA CYS A 15 -12.301 -7.286 7.593 1.00 0.97 H new ATOM 0 HB2 CYS A 15 -11.796 -6.887 10.017 1.00 1.45 H new ATOM 0 HB3 CYS A 15 -11.186 -5.294 9.617 1.00 1.45 H new ATOM 0 HG CYS A 15 -13.859 -5.003 10.546 1.00 2.27 H new ATOM 220 N ALA A 16 -12.758 -5.096 6.323 1.00 0.69 N ATOM 221 CA ALA A 16 -13.008 -3.993 5.395 1.00 0.57 C ATOM 222 C ALA A 16 -12.419 -2.672 5.901 1.00 0.58 C ATOM 223 O ALA A 16 -11.903 -1.874 5.128 1.00 1.13 O ATOM 224 CB ALA A 16 -14.517 -3.857 5.180 1.00 0.65 C ATOM 0 H ALA A 16 -13.596 -5.647 6.507 1.00 0.69 H new ATOM 0 HA ALA A 16 -12.514 -4.219 4.450 1.00 0.57 H new ATOM 0 HB1 ALA A 16 -14.714 -3.037 4.489 1.00 0.65 H new ATOM 0 HB2 ALA A 16 -14.910 -4.784 4.764 1.00 0.65 H new ATOM 0 HB3 ALA A 16 -15.003 -3.653 6.134 1.00 0.65 H new ATOM 230 N SER A 17 -12.497 -2.451 7.213 1.00 0.41 N ATOM 231 CA SER A 17 -11.867 -1.324 7.888 1.00 0.42 C ATOM 232 C SER A 17 -10.347 -1.302 7.658 1.00 0.41 C ATOM 233 O SER A 17 -9.840 -0.453 6.935 1.00 0.75 O ATOM 234 CB SER A 17 -12.209 -1.417 9.370 1.00 0.70 C ATOM 235 OG SER A 17 -11.780 -2.676 9.860 1.00 0.85 O ATOM 0 H SER A 17 -13.011 -3.064 7.846 1.00 0.41 H new ATOM 0 HA SER A 17 -12.246 -0.388 7.478 1.00 0.42 H new ATOM 0 HB2 SER A 17 -11.722 -0.612 9.921 1.00 0.70 H new ATOM 0 HB3 SER A 17 -13.283 -1.301 9.518 1.00 0.70 H new ATOM 0 HG SER A 17 -12.471 -3.348 9.685 1.00 0.85 H new ATOM 241 N CYS A 18 -9.606 -2.231 8.274 1.00 0.49 N ATOM 242 CA CYS A 18 -8.175 -2.427 8.078 1.00 0.53 C ATOM 243 C CYS A 18 -7.799 -2.275 6.610 1.00 0.59 C ATOM 244 O CYS A 18 -6.814 -1.616 6.290 1.00 0.74 O ATOM 245 CB CYS A 18 -7.745 -3.824 8.549 1.00 0.76 C ATOM 246 SG CYS A 18 -8.044 -4.079 10.313 1.00 1.23 S ATOM 0 H CYS A 18 -10.006 -2.887 8.945 1.00 0.49 H new ATOM 0 HA CYS A 18 -7.663 -1.666 8.667 1.00 0.53 H new ATOM 0 HB2 CYS A 18 -8.286 -4.579 7.979 1.00 0.76 H new ATOM 0 HB3 CYS A 18 -6.685 -3.965 8.339 1.00 0.76 H new ATOM 0 HG CYS A 18 -7.663 -5.276 10.649 1.00 1.23 H new ATOM 252 N VAL A 19 -8.606 -2.875 5.732 1.00 0.59 N ATOM 253 CA VAL A 19 -8.480 -2.711 4.298 1.00 0.67 C ATOM 254 C VAL A 19 -8.516 -1.224 3.907 1.00 0.64 C ATOM 255 O VAL A 19 -7.486 -0.644 3.560 1.00 0.74 O ATOM 256 CB VAL A 19 -9.531 -3.593 3.593 1.00 0.72 C ATOM 257 CG1 VAL A 19 -9.893 -3.167 2.165 1.00 0.80 C ATOM 258 CG2 VAL A 19 -9.057 -5.048 3.577 1.00 0.87 C ATOM 0 H VAL A 19 -9.370 -3.492 6.008 1.00 0.59 H new ATOM 0 HA VAL A 19 -7.505 -3.058 3.955 1.00 0.67 H new ATOM 0 HB VAL A 19 -10.443 -3.471 4.178 1.00 0.72 H new ATOM 0 HG11 VAL A 19 -10.639 -3.851 1.759 1.00 0.80 H new ATOM 0 HG12 VAL A 19 -10.298 -2.155 2.179 1.00 0.80 H new ATOM 0 HG13 VAL A 19 -9.000 -3.192 1.540 1.00 0.80 H new ATOM 0 HG21 VAL A 19 -9.802 -5.668 3.078 1.00 0.87 H new ATOM 0 HG22 VAL A 19 -8.110 -5.116 3.041 1.00 0.87 H new ATOM 0 HG23 VAL A 19 -8.921 -5.397 4.600 1.00 0.87 H new ATOM 268 N HIS A 20 -9.690 -0.590 3.964 1.00 0.57 N ATOM 269 CA HIS A 20 -9.879 0.735 3.385 1.00 0.66 C ATOM 270 C HIS A 20 -9.062 1.805 4.111 1.00 0.59 C ATOM 271 O HIS A 20 -8.772 2.863 3.552 1.00 0.67 O ATOM 272 CB HIS A 20 -11.373 1.056 3.200 1.00 0.78 C ATOM 273 CG HIS A 20 -12.146 1.735 4.310 1.00 0.70 C ATOM 274 ND1 HIS A 20 -11.863 1.794 5.649 1.00 1.15 N flip ATOM 275 CD2 HIS A 20 -13.337 2.402 4.126 1.00 0.63 C flip ATOM 276 CE1 HIS A 20 -12.877 2.508 6.286 1.00 1.11 C flip ATOM 277 NE2 HIS A 20 -13.744 2.852 5.324 1.00 0.85 N flip ATOM 0 H HIS A 20 -10.523 -0.977 4.407 1.00 0.57 H new ATOM 0 HA HIS A 20 -9.467 0.736 2.376 1.00 0.66 H new ATOM 0 HB2 HIS A 20 -11.462 1.683 2.313 1.00 0.78 H new ATOM 0 HB3 HIS A 20 -11.881 0.117 2.979 1.00 0.78 H new ATOM 0 HD2 HIS A 20 -13.852 2.539 3.186 1.00 0.63 H new ATOM 0 HE1 HIS A 20 -12.949 2.737 7.339 1.00 1.11 H new ATOM 0 HE2 HIS A 20 -14.599 3.385 5.481 1.00 0.85 H new ATOM 285 N LYS A 21 -8.656 1.517 5.351 1.00 0.51 N ATOM 286 CA LYS A 21 -7.780 2.364 6.129 1.00 0.47 C ATOM 287 C LYS A 21 -6.477 2.591 5.371 1.00 0.43 C ATOM 288 O LYS A 21 -5.981 3.714 5.357 1.00 0.41 O ATOM 289 CB LYS A 21 -7.532 1.730 7.507 1.00 0.47 C ATOM 290 CG LYS A 21 -6.590 2.536 8.415 1.00 0.47 C ATOM 291 CD LYS A 21 -7.153 3.938 8.695 1.00 2.07 C ATOM 292 CE LYS A 21 -6.303 4.784 9.657 1.00 2.71 C ATOM 293 NZ LYS A 21 -6.126 4.154 10.983 1.00 3.09 N ATOM 0 H LYS A 21 -8.939 0.669 5.842 1.00 0.51 H new ATOM 0 HA LYS A 21 -8.249 3.335 6.288 1.00 0.47 H new ATOM 0 HB2 LYS A 21 -8.489 1.607 8.014 1.00 0.47 H new ATOM 0 HB3 LYS A 21 -7.115 0.733 7.365 1.00 0.47 H new ATOM 0 HG2 LYS A 21 -6.445 2.005 9.356 1.00 0.47 H new ATOM 0 HG3 LYS A 21 -5.611 2.622 7.943 1.00 0.47 H new ATOM 0 HD2 LYS A 21 -7.250 4.472 7.750 1.00 2.07 H new ATOM 0 HD3 LYS A 21 -8.156 3.837 9.109 1.00 2.07 H new ATOM 0 HE2 LYS A 21 -5.324 4.957 9.210 1.00 2.71 H new ATOM 0 HE3 LYS A 21 -6.772 5.759 9.785 1.00 2.71 H new ATOM 0 HZ1 LYS A 21 -5.633 4.814 11.618 1.00 3.09 H new ATOM 0 HZ2 LYS A 21 -7.057 3.919 11.383 1.00 3.09 H new ATOM 0 HZ3 LYS A 21 -5.563 3.285 10.882 1.00 3.09 H new ATOM 307 N ILE A 22 -5.917 1.547 4.754 1.00 0.45 N ATOM 308 CA ILE A 22 -4.667 1.661 4.013 1.00 0.41 C ATOM 309 C ILE A 22 -4.877 2.633 2.856 1.00 0.43 C ATOM 310 O ILE A 22 -4.183 3.643 2.747 1.00 0.45 O ATOM 311 CB ILE A 22 -4.212 0.274 3.524 1.00 0.40 C ATOM 312 CG1 ILE A 22 -3.854 -0.600 4.734 1.00 0.39 C ATOM 313 CG2 ILE A 22 -3.009 0.388 2.577 1.00 0.43 C ATOM 314 CD1 ILE A 22 -3.898 -2.090 4.403 1.00 0.47 C ATOM 0 H ILE A 22 -6.316 0.608 4.756 1.00 0.45 H new ATOM 0 HA ILE A 22 -3.876 2.048 4.655 1.00 0.41 H new ATOM 0 HB ILE A 22 -5.030 -0.186 2.969 1.00 0.40 H new ATOM 0 HG12 ILE A 22 -2.857 -0.337 5.087 1.00 0.39 H new ATOM 0 HG13 ILE A 22 -4.546 -0.390 5.549 1.00 0.39 H new ATOM 0 HG21 ILE A 22 -2.710 -0.607 2.248 1.00 0.43 H new ATOM 0 HG22 ILE A 22 -3.284 0.990 1.711 1.00 0.43 H new ATOM 0 HG23 ILE A 22 -2.178 0.862 3.099 1.00 0.43 H new ATOM 0 HD11 ILE A 22 -3.638 -2.668 5.290 1.00 0.47 H new ATOM 0 HD12 ILE A 22 -4.902 -2.361 4.076 1.00 0.47 H new ATOM 0 HD13 ILE A 22 -3.186 -2.307 3.607 1.00 0.47 H new ATOM 326 N GLU A 23 -5.856 2.319 2.007 1.00 0.46 N ATOM 327 CA GLU A 23 -6.176 3.087 0.820 1.00 0.50 C ATOM 328 C GLU A 23 -6.395 4.552 1.193 1.00 0.47 C ATOM 329 O GLU A 23 -5.679 5.432 0.717 1.00 0.49 O ATOM 330 CB GLU A 23 -7.386 2.461 0.112 1.00 0.61 C ATOM 331 CG GLU A 23 -7.184 0.953 -0.111 1.00 1.28 C ATOM 332 CD GLU A 23 -8.234 0.367 -1.041 1.00 2.05 C ATOM 333 OE1 GLU A 23 -9.409 0.757 -0.881 1.00 2.31 O ATOM 334 OE2 GLU A 23 -7.838 -0.477 -1.875 1.00 3.40 O ATOM 0 H GLU A 23 -6.457 1.505 2.135 1.00 0.46 H new ATOM 0 HA GLU A 23 -5.344 3.062 0.116 1.00 0.50 H new ATOM 0 HB2 GLU A 23 -8.284 2.626 0.708 1.00 0.61 H new ATOM 0 HB3 GLU A 23 -7.545 2.955 -0.847 1.00 0.61 H new ATOM 0 HG2 GLU A 23 -6.192 0.778 -0.529 1.00 1.28 H new ATOM 0 HG3 GLU A 23 -7.221 0.437 0.848 1.00 1.28 H new ATOM 341 N SER A 24 -7.349 4.800 2.092 1.00 0.48 N ATOM 342 CA SER A 24 -7.661 6.125 2.603 1.00 0.51 C ATOM 343 C SER A 24 -6.393 6.810 3.124 1.00 0.51 C ATOM 344 O SER A 24 -6.043 7.905 2.684 1.00 0.71 O ATOM 345 CB SER A 24 -8.751 5.998 3.678 1.00 0.57 C ATOM 346 OG SER A 24 -9.121 7.270 4.172 1.00 0.90 O ATOM 0 H SER A 24 -7.935 4.066 2.490 1.00 0.48 H new ATOM 0 HA SER A 24 -8.047 6.759 1.805 1.00 0.51 H new ATOM 0 HB2 SER A 24 -9.624 5.498 3.259 1.00 0.57 H new ATOM 0 HB3 SER A 24 -8.389 5.376 4.497 1.00 0.57 H new ATOM 0 HG SER A 24 -9.817 7.166 4.854 1.00 0.90 H new ATOM 352 N SER A 25 -5.671 6.152 4.036 1.00 0.39 N ATOM 353 CA SER A 25 -4.495 6.724 4.672 1.00 0.39 C ATOM 354 C SER A 25 -3.422 7.105 3.657 1.00 0.38 C ATOM 355 O SER A 25 -2.749 8.114 3.855 1.00 0.65 O ATOM 356 CB SER A 25 -3.944 5.768 5.735 1.00 0.43 C ATOM 357 OG SER A 25 -2.820 6.315 6.402 1.00 0.79 O ATOM 0 H SER A 25 -5.891 5.207 4.350 1.00 0.39 H new ATOM 0 HA SER A 25 -4.801 7.647 5.164 1.00 0.39 H new ATOM 0 HB2 SER A 25 -4.725 5.544 6.462 1.00 0.43 H new ATOM 0 HB3 SER A 25 -3.665 4.825 5.266 1.00 0.43 H new ATOM 0 HG SER A 25 -3.012 6.389 7.360 1.00 0.79 H new ATOM 363 N LEU A 26 -3.185 6.297 2.622 1.00 0.37 N ATOM 364 CA LEU A 26 -2.241 6.665 1.575 1.00 0.49 C ATOM 365 C LEU A 26 -2.790 7.752 0.646 1.00 0.57 C ATOM 366 O LEU A 26 -2.026 8.607 0.190 1.00 0.66 O ATOM 367 CB LEU A 26 -1.754 5.446 0.796 1.00 0.54 C ATOM 368 CG LEU A 26 -1.086 4.402 1.698 1.00 0.56 C ATOM 369 CD1 LEU A 26 -1.019 3.080 0.933 1.00 1.67 C ATOM 370 CD2 LEU A 26 0.321 4.835 2.123 1.00 1.75 C ATOM 0 H LEU A 26 -3.632 5.390 2.490 1.00 0.37 H new ATOM 0 HA LEU A 26 -1.375 7.095 2.077 1.00 0.49 H new ATOM 0 HB2 LEU A 26 -2.597 4.988 0.279 1.00 0.54 H new ATOM 0 HB3 LEU A 26 -1.047 5.766 0.031 1.00 0.54 H new ATOM 0 HG LEU A 26 -1.676 4.291 2.608 1.00 0.56 H new ATOM 0 HD11 LEU A 26 -0.546 2.322 1.557 1.00 1.67 H new ATOM 0 HD12 LEU A 26 -2.028 2.759 0.673 1.00 1.67 H new ATOM 0 HD13 LEU A 26 -0.435 3.216 0.023 1.00 1.67 H new ATOM 0 HD21 LEU A 26 0.760 4.068 2.761 1.00 1.75 H new ATOM 0 HD22 LEU A 26 0.943 4.971 1.238 1.00 1.75 H new ATOM 0 HD23 LEU A 26 0.262 5.774 2.673 1.00 1.75 H new ATOM 382 N THR A 27 -4.090 7.724 0.338 1.00 0.62 N ATOM 383 CA THR A 27 -4.728 8.687 -0.560 1.00 0.79 C ATOM 384 C THR A 27 -4.814 10.069 0.111 1.00 1.08 C ATOM 385 O THR A 27 -5.883 10.550 0.477 1.00 2.51 O ATOM 386 CB THR A 27 -6.081 8.152 -1.057 1.00 0.74 C ATOM 387 OG1 THR A 27 -5.895 6.858 -1.595 1.00 1.39 O ATOM 388 CG2 THR A 27 -6.648 9.010 -2.194 1.00 1.49 C ATOM 0 H THR A 27 -4.734 7.025 0.709 1.00 0.62 H new ATOM 0 HA THR A 27 -4.115 8.819 -1.451 1.00 0.79 H new ATOM 0 HB THR A 27 -6.764 8.160 -0.207 1.00 0.74 H new ATOM 0 HG1 THR A 27 -5.892 6.199 -0.869 1.00 1.39 H new ATOM 0 HG21 THR A 27 -7.604 8.599 -2.518 1.00 1.49 H new ATOM 0 HG22 THR A 27 -6.792 10.031 -1.842 1.00 1.49 H new ATOM 0 HG23 THR A 27 -5.951 9.010 -3.032 1.00 1.49 H new ATOM 396 N LYS A 28 -3.644 10.693 0.254 1.00 1.03 N ATOM 397 CA LYS A 28 -3.357 11.947 0.944 1.00 0.93 C ATOM 398 C LYS A 28 -1.900 12.400 0.754 1.00 0.73 C ATOM 399 O LYS A 28 -1.631 13.590 0.888 1.00 0.78 O ATOM 400 CB LYS A 28 -3.742 11.889 2.437 1.00 1.03 C ATOM 401 CG LYS A 28 -2.863 10.979 3.303 1.00 1.68 C ATOM 402 CD LYS A 28 -1.607 11.654 3.887 1.00 3.35 C ATOM 403 CE LYS A 28 -1.125 10.995 5.194 1.00 4.15 C ATOM 404 NZ LYS A 28 -0.848 9.548 5.067 1.00 5.75 N ATOM 0 H LYS A 28 -2.796 10.294 -0.149 1.00 1.03 H new ATOM 0 HA LYS A 28 -3.987 12.704 0.477 1.00 0.93 H new ATOM 0 HB2 LYS A 28 -3.704 12.899 2.845 1.00 1.03 H new ATOM 0 HB3 LYS A 28 -4.775 11.552 2.516 1.00 1.03 H new ATOM 0 HG2 LYS A 28 -3.465 10.592 4.125 1.00 1.68 H new ATOM 0 HG3 LYS A 28 -2.552 10.122 2.705 1.00 1.68 H new ATOM 0 HD2 LYS A 28 -0.805 11.617 3.150 1.00 3.35 H new ATOM 0 HD3 LYS A 28 -1.820 12.707 4.074 1.00 3.35 H new ATOM 0 HE2 LYS A 28 -0.220 11.500 5.532 1.00 4.15 H new ATOM 0 HE3 LYS A 28 -1.881 11.144 5.965 1.00 4.15 H new ATOM 0 HZ1 LYS A 28 -0.845 9.111 6.011 1.00 5.75 H new ATOM 0 HZ2 LYS A 28 -1.584 9.104 4.482 1.00 5.75 H new ATOM 0 HZ3 LYS A 28 0.080 9.410 4.619 1.00 5.75 H new ATOM 418 N HIS A 29 -0.944 11.501 0.452 1.00 0.70 N ATOM 419 CA HIS A 29 0.446 11.903 0.224 1.00 0.66 C ATOM 420 C HIS A 29 0.590 12.683 -1.093 1.00 0.99 C ATOM 421 O HIS A 29 1.495 13.498 -1.229 1.00 2.53 O ATOM 422 CB HIS A 29 1.382 10.679 0.217 1.00 0.66 C ATOM 423 CG HIS A 29 1.463 9.883 1.503 1.00 0.56 C ATOM 424 ND1 HIS A 29 2.607 9.455 2.139 1.00 0.96 N ATOM 425 CD2 HIS A 29 0.423 9.286 2.155 1.00 1.07 C ATOM 426 CE1 HIS A 29 2.243 8.645 3.148 1.00 0.84 C ATOM 427 NE2 HIS A 29 0.908 8.545 3.228 1.00 1.07 N ATOM 0 H HIS A 29 -1.113 10.499 0.362 1.00 0.70 H new ATOM 0 HA HIS A 29 0.735 12.557 1.046 1.00 0.66 H new ATOM 0 HB2 HIS A 29 1.061 10.008 -0.580 1.00 0.66 H new ATOM 0 HB3 HIS A 29 2.386 11.019 -0.038 1.00 0.66 H new ATOM 0 HD1 HIS A 29 3.563 9.708 1.888 1.00 0.96 H new ATOM 0 HD2 HIS A 29 -0.618 9.375 1.880 1.00 1.07 H new ATOM 0 HE1 HIS A 29 2.934 8.141 3.807 1.00 0.84 H new ATOM 435 N ARG A 30 -0.261 12.385 -2.084 1.00 1.00 N ATOM 436 CA ARG A 30 -0.246 12.895 -3.464 1.00 0.98 C ATOM 437 C ARG A 30 0.955 12.407 -4.289 1.00 0.86 C ATOM 438 O ARG A 30 0.982 12.638 -5.494 1.00 1.31 O ATOM 439 CB ARG A 30 -0.338 14.434 -3.547 1.00 1.17 C ATOM 440 CG ARG A 30 -1.712 15.038 -3.228 1.00 1.97 C ATOM 441 CD ARG A 30 -2.113 14.832 -1.767 1.00 3.13 C ATOM 442 NE ARG A 30 -3.194 15.741 -1.351 1.00 4.17 N ATOM 443 CZ ARG A 30 -3.014 16.999 -0.911 1.00 4.68 C ATOM 444 NH1 ARG A 30 -1.790 17.538 -0.912 1.00 4.25 N ATOM 445 NH2 ARG A 30 -4.059 17.712 -0.479 1.00 6.08 N ATOM 0 H ARG A 30 -1.033 11.736 -1.933 1.00 1.00 H new ATOM 0 HA ARG A 30 -1.149 12.473 -3.905 1.00 0.98 H new ATOM 0 HB2 ARG A 30 0.394 14.861 -2.861 1.00 1.17 H new ATOM 0 HB3 ARG A 30 -0.051 14.743 -4.552 1.00 1.17 H new ATOM 0 HG2 ARG A 30 -1.698 16.105 -3.451 1.00 1.97 H new ATOM 0 HG3 ARG A 30 -2.464 14.587 -3.876 1.00 1.97 H new ATOM 0 HD2 ARG A 30 -2.433 13.800 -1.622 1.00 3.13 H new ATOM 0 HD3 ARG A 30 -1.244 14.989 -1.128 1.00 3.13 H new ATOM 0 HE ARG A 30 -4.151 15.390 -1.400 1.00 4.17 H new ATOM 0 HH11 ARG A 30 -0.994 16.995 -1.246 1.00 4.25 H new ATOM 0 HH12 ARG A 30 -1.653 18.492 -0.578 1.00 4.25 H new ATOM 0 HH21 ARG A 30 -4.993 17.302 -0.483 1.00 6.08 H new ATOM 0 HH22 ARG A 30 -3.922 18.666 -0.145 1.00 6.08 H new ATOM 459 N GLY A 31 1.892 11.660 -3.699 1.00 0.64 N ATOM 460 CA GLY A 31 2.909 10.948 -4.461 1.00 0.74 C ATOM 461 C GLY A 31 2.351 9.630 -4.992 1.00 0.64 C ATOM 462 O GLY A 31 2.784 9.128 -6.026 1.00 0.82 O ATOM 0 H GLY A 31 1.963 11.535 -2.689 1.00 0.64 H new ATOM 0 HA2 GLY A 31 3.250 11.567 -5.291 1.00 0.74 H new ATOM 0 HA3 GLY A 31 3.777 10.755 -3.830 1.00 0.74 H new ATOM 466 N ILE A 32 1.385 9.063 -4.265 1.00 0.72 N ATOM 467 CA ILE A 32 0.625 7.914 -4.712 1.00 0.62 C ATOM 468 C ILE A 32 -0.465 8.372 -5.681 1.00 0.66 C ATOM 469 O ILE A 32 -1.214 9.298 -5.373 1.00 0.86 O ATOM 470 CB ILE A 32 0.103 7.111 -3.509 1.00 0.64 C ATOM 471 CG1 ILE A 32 -0.660 5.881 -4.015 1.00 1.92 C ATOM 472 CG2 ILE A 32 -0.768 7.925 -2.546 1.00 1.99 C ATOM 473 CD1 ILE A 32 -0.847 4.850 -2.906 1.00 2.68 C ATOM 0 H ILE A 32 1.113 9.399 -3.341 1.00 0.72 H new ATOM 0 HA ILE A 32 1.263 7.224 -5.264 1.00 0.62 H new ATOM 0 HB ILE A 32 0.975 6.810 -2.928 1.00 0.64 H new ATOM 0 HG12 ILE A 32 -1.634 6.187 -4.398 1.00 1.92 H new ATOM 0 HG13 ILE A 32 -0.117 5.430 -4.846 1.00 1.92 H new ATOM 0 HG21 ILE A 32 -1.096 7.287 -1.725 1.00 1.99 H new ATOM 0 HG22 ILE A 32 -0.189 8.759 -2.149 1.00 1.99 H new ATOM 0 HG23 ILE A 32 -1.639 8.308 -3.078 1.00 1.99 H new ATOM 0 HD11 ILE A 32 -1.391 3.990 -3.297 1.00 2.68 H new ATOM 0 HD12 ILE A 32 0.128 4.527 -2.541 1.00 2.68 H new ATOM 0 HD13 ILE A 32 -1.412 5.295 -2.087 1.00 2.68 H new ATOM 485 N LEU A 33 -0.540 7.722 -6.844 1.00 0.59 N ATOM 486 CA LEU A 33 -1.559 7.963 -7.853 1.00 0.64 C ATOM 487 C LEU A 33 -2.765 7.087 -7.567 1.00 0.63 C ATOM 488 O LEU A 33 -3.900 7.544 -7.692 1.00 0.73 O ATOM 489 CB LEU A 33 -1.009 7.648 -9.252 1.00 0.70 C ATOM 490 CG LEU A 33 0.139 8.567 -9.696 1.00 0.82 C ATOM 491 CD1 LEU A 33 0.698 8.043 -11.025 1.00 1.38 C ATOM 492 CD2 LEU A 33 -0.342 10.012 -9.875 1.00 1.35 C ATOM 0 H LEU A 33 0.125 6.997 -7.112 1.00 0.59 H new ATOM 0 HA LEU A 33 -1.852 9.013 -7.821 1.00 0.64 H new ATOM 0 HB2 LEU A 33 -0.661 6.615 -9.270 1.00 0.70 H new ATOM 0 HB3 LEU A 33 -1.821 7.723 -9.975 1.00 0.70 H new ATOM 0 HG LEU A 33 0.911 8.564 -8.927 1.00 0.82 H new ATOM 0 HD11 LEU A 33 1.515 8.685 -11.355 1.00 1.38 H new ATOM 0 HD12 LEU A 33 1.068 7.027 -10.889 1.00 1.38 H new ATOM 0 HD13 LEU A 33 -0.091 8.044 -11.777 1.00 1.38 H new ATOM 0 HD21 LEU A 33 0.494 10.637 -10.189 1.00 1.35 H new ATOM 0 HD22 LEU A 33 -1.124 10.044 -10.633 1.00 1.35 H new ATOM 0 HD23 LEU A 33 -0.738 10.384 -8.930 1.00 1.35 H new ATOM 504 N TYR A 34 -2.534 5.822 -7.211 1.00 0.57 N ATOM 505 CA TYR A 34 -3.619 4.891 -7.013 1.00 0.59 C ATOM 506 C TYR A 34 -3.204 3.794 -6.046 1.00 0.53 C ATOM 507 O TYR A 34 -2.024 3.457 -5.963 1.00 0.56 O ATOM 508 CB TYR A 34 -4.042 4.316 -8.369 1.00 0.76 C ATOM 509 CG TYR A 34 -5.378 3.624 -8.310 1.00 0.79 C ATOM 510 CD1 TYR A 34 -6.501 4.359 -7.900 1.00 1.88 C ATOM 511 CD2 TYR A 34 -5.475 2.236 -8.502 1.00 1.76 C ATOM 512 CE1 TYR A 34 -7.687 3.695 -7.563 1.00 1.90 C ATOM 513 CE2 TYR A 34 -6.698 1.588 -8.269 1.00 1.89 C ATOM 514 CZ TYR A 34 -7.788 2.304 -7.746 1.00 1.08 C ATOM 515 OH TYR A 34 -8.948 1.651 -7.460 1.00 1.34 O ATOM 0 H TYR A 34 -1.605 5.431 -7.057 1.00 0.57 H new ATOM 0 HA TYR A 34 -4.473 5.406 -6.573 1.00 0.59 H new ATOM 0 HB2 TYR A 34 -4.085 5.120 -9.104 1.00 0.76 H new ATOM 0 HB3 TYR A 34 -3.286 3.610 -8.713 1.00 0.76 H new ATOM 0 HD1 TYR A 34 -6.451 5.436 -7.844 1.00 1.88 H new ATOM 0 HD2 TYR A 34 -4.614 1.671 -8.827 1.00 1.76 H new ATOM 0 HE1 TYR A 34 -8.523 4.250 -7.163 1.00 1.90 H new ATOM 0 HE2 TYR A 34 -6.802 0.536 -8.492 1.00 1.89 H new ATOM 0 HH TYR A 34 -8.840 0.695 -7.646 1.00 1.34 H new ATOM 525 N CYS A 35 -4.187 3.252 -5.327 1.00 0.56 N ATOM 526 CA CYS A 35 -4.037 2.177 -4.363 1.00 0.60 C ATOM 527 C CYS A 35 -5.202 1.224 -4.575 1.00 0.81 C ATOM 528 O CYS A 35 -6.338 1.682 -4.676 1.00 1.47 O ATOM 529 CB CYS A 35 -4.084 2.746 -2.946 1.00 0.61 C ATOM 530 SG CYS A 35 -3.669 1.416 -1.799 1.00 1.99 S ATOM 0 H CYS A 35 -5.153 3.570 -5.409 1.00 0.56 H new ATOM 0 HA CYS A 35 -3.085 1.663 -4.494 1.00 0.60 H new ATOM 0 HB2 CYS A 35 -3.380 3.572 -2.843 1.00 0.61 H new ATOM 0 HB3 CYS A 35 -5.075 3.143 -2.727 1.00 0.61 H new ATOM 0 HG CYS A 35 -2.499 1.641 -1.279 1.00 1.99 H new ATOM 536 N SER A 36 -4.924 -0.074 -4.684 1.00 0.56 N ATOM 537 CA SER A 36 -5.930 -1.118 -4.620 1.00 0.61 C ATOM 538 C SER A 36 -5.387 -2.203 -3.699 1.00 0.57 C ATOM 539 O SER A 36 -4.483 -2.943 -4.101 1.00 0.62 O ATOM 540 CB SER A 36 -6.238 -1.644 -6.025 1.00 0.79 C ATOM 541 OG SER A 36 -7.332 -2.538 -5.997 1.00 1.74 O ATOM 0 H SER A 36 -3.978 -0.429 -4.821 1.00 0.56 H new ATOM 0 HA SER A 36 -6.874 -0.744 -4.223 1.00 0.61 H new ATOM 0 HB2 SER A 36 -6.461 -0.810 -6.690 1.00 0.79 H new ATOM 0 HB3 SER A 36 -5.361 -2.148 -6.430 1.00 0.79 H new ATOM 0 HG SER A 36 -7.514 -2.861 -6.904 1.00 1.74 H new ATOM 547 N VAL A 37 -5.886 -2.268 -2.460 1.00 0.55 N ATOM 548 CA VAL A 37 -5.464 -3.279 -1.506 1.00 0.58 C ATOM 549 C VAL A 37 -6.346 -4.522 -1.628 1.00 0.73 C ATOM 550 O VAL A 37 -7.363 -4.701 -0.958 1.00 0.87 O ATOM 551 CB VAL A 37 -5.193 -2.692 -0.109 1.00 0.66 C ATOM 552 CG1 VAL A 37 -6.427 -2.460 0.755 1.00 1.08 C ATOM 553 CG2 VAL A 37 -4.237 -3.609 0.654 1.00 1.81 C ATOM 0 H VAL A 37 -6.589 -1.622 -2.100 1.00 0.55 H new ATOM 0 HA VAL A 37 -4.472 -3.658 -1.751 1.00 0.58 H new ATOM 0 HB VAL A 37 -4.765 -1.707 -0.297 1.00 0.66 H new ATOM 0 HG11 VAL A 37 -6.125 -2.045 1.717 1.00 1.08 H new ATOM 0 HG12 VAL A 37 -7.097 -1.762 0.253 1.00 1.08 H new ATOM 0 HG13 VAL A 37 -6.943 -3.407 0.914 1.00 1.08 H new ATOM 0 HG21 VAL A 37 -4.045 -3.193 1.643 1.00 1.81 H new ATOM 0 HG22 VAL A 37 -4.685 -4.597 0.757 1.00 1.81 H new ATOM 0 HG23 VAL A 37 -3.298 -3.692 0.107 1.00 1.81 H new ATOM 563 N ALA A 38 -5.919 -5.412 -2.524 1.00 0.88 N ATOM 564 CA ALA A 38 -6.603 -6.639 -2.848 1.00 1.08 C ATOM 565 C ALA A 38 -6.311 -7.644 -1.738 1.00 1.04 C ATOM 566 O ALA A 38 -5.413 -8.482 -1.850 1.00 1.02 O ATOM 567 CB ALA A 38 -6.135 -7.126 -4.222 1.00 1.27 C ATOM 0 H ALA A 38 -5.058 -5.283 -3.055 1.00 0.88 H new ATOM 0 HA ALA A 38 -7.682 -6.499 -2.909 1.00 1.08 H new ATOM 0 HB1 ALA A 38 -6.649 -8.054 -4.473 1.00 1.27 H new ATOM 0 HB2 ALA A 38 -6.363 -6.370 -4.973 1.00 1.27 H new ATOM 0 HB3 ALA A 38 -5.059 -7.301 -4.199 1.00 1.27 H new ATOM 573 N LEU A 39 -7.117 -7.556 -0.672 1.00 1.03 N ATOM 574 CA LEU A 39 -7.200 -8.523 0.413 1.00 1.00 C ATOM 575 C LEU A 39 -7.256 -9.954 -0.126 1.00 0.93 C ATOM 576 O LEU A 39 -6.641 -10.844 0.451 1.00 0.87 O ATOM 577 CB LEU A 39 -8.427 -8.199 1.281 1.00 1.08 C ATOM 578 CG LEU A 39 -8.718 -9.245 2.373 1.00 1.20 C ATOM 579 CD1 LEU A 39 -7.570 -9.381 3.381 1.00 2.91 C ATOM 580 CD2 LEU A 39 -9.999 -8.877 3.129 1.00 1.69 C ATOM 0 H LEU A 39 -7.755 -6.771 -0.543 1.00 1.03 H new ATOM 0 HA LEU A 39 -6.303 -8.454 1.028 1.00 1.00 H new ATOM 0 HB2 LEU A 39 -8.278 -7.228 1.753 1.00 1.08 H new ATOM 0 HB3 LEU A 39 -9.301 -8.109 0.636 1.00 1.08 H new ATOM 0 HG LEU A 39 -8.835 -10.202 1.864 1.00 1.20 H new ATOM 0 HD11 LEU A 39 -7.829 -10.131 4.128 1.00 2.91 H new ATOM 0 HD12 LEU A 39 -6.662 -9.686 2.860 1.00 2.91 H new ATOM 0 HD13 LEU A 39 -7.402 -8.423 3.872 1.00 2.91 H new ATOM 0 HD21 LEU A 39 -10.195 -9.624 3.899 1.00 1.69 H new ATOM 0 HD22 LEU A 39 -9.878 -7.899 3.595 1.00 1.69 H new ATOM 0 HD23 LEU A 39 -10.837 -8.846 2.432 1.00 1.69 H new ATOM 592 N ALA A 40 -7.938 -10.168 -1.257 1.00 0.99 N ATOM 593 CA ALA A 40 -8.024 -11.473 -1.910 1.00 1.04 C ATOM 594 C ALA A 40 -6.641 -12.106 -2.110 1.00 1.00 C ATOM 595 O ALA A 40 -6.501 -13.325 -2.057 1.00 1.04 O ATOM 596 CB ALA A 40 -8.731 -11.315 -3.258 1.00 1.16 C ATOM 0 H ALA A 40 -8.449 -9.433 -1.746 1.00 0.99 H new ATOM 0 HA ALA A 40 -8.594 -12.141 -1.264 1.00 1.04 H new ATOM 0 HB1 ALA A 40 -8.798 -12.285 -3.750 1.00 1.16 H new ATOM 0 HB2 ALA A 40 -9.734 -10.919 -3.099 1.00 1.16 H new ATOM 0 HB3 ALA A 40 -8.165 -10.628 -3.887 1.00 1.16 H new ATOM 602 N THR A 41 -5.634 -11.266 -2.348 1.00 0.96 N ATOM 603 CA THR A 41 -4.244 -11.635 -2.558 1.00 0.95 C ATOM 604 C THR A 41 -3.361 -11.117 -1.418 1.00 0.85 C ATOM 605 O THR A 41 -2.143 -11.245 -1.490 1.00 0.93 O ATOM 606 CB THR A 41 -3.808 -11.039 -3.904 1.00 1.06 C ATOM 607 OG1 THR A 41 -4.408 -9.764 -4.077 1.00 1.71 O ATOM 608 CG2 THR A 41 -4.273 -11.925 -5.062 1.00 2.38 C ATOM 0 H THR A 41 -5.779 -10.258 -2.401 1.00 0.96 H new ATOM 0 HA THR A 41 -4.138 -12.720 -2.571 1.00 0.95 H new ATOM 0 HB THR A 41 -2.721 -10.965 -3.902 1.00 1.06 H new ATOM 0 HG1 THR A 41 -4.691 -9.660 -5.009 1.00 1.71 H new ATOM 0 HG21 THR A 41 -3.954 -11.485 -6.007 1.00 2.38 H new ATOM 0 HG22 THR A 41 -3.836 -12.918 -4.958 1.00 2.38 H new ATOM 0 HG23 THR A 41 -5.360 -12.003 -5.047 1.00 2.38 H new ATOM 616 N ASN A 42 -3.959 -10.510 -0.384 1.00 0.78 N ATOM 617 CA ASN A 42 -3.250 -9.794 0.667 1.00 0.79 C ATOM 618 C ASN A 42 -2.160 -8.908 0.063 1.00 0.77 C ATOM 619 O ASN A 42 -1.005 -8.986 0.466 1.00 0.86 O ATOM 620 CB ASN A 42 -2.748 -10.800 1.719 1.00 0.93 C ATOM 621 CG ASN A 42 -3.702 -10.871 2.905 1.00 0.98 C ATOM 622 OD1 ASN A 42 -4.530 -11.770 3.005 1.00 1.95 O ATOM 623 ND2 ASN A 42 -3.595 -9.913 3.819 1.00 1.25 N ATOM 0 H ASN A 42 -4.971 -10.507 -0.259 1.00 0.78 H new ATOM 0 HA ASN A 42 -3.917 -9.110 1.191 1.00 0.79 H new ATOM 0 HB2 ASN A 42 -2.651 -11.787 1.266 1.00 0.93 H new ATOM 0 HB3 ASN A 42 -1.756 -10.508 2.063 1.00 0.93 H new ATOM 0 HD21 ASN A 42 -4.212 -9.912 4.632 1.00 1.25 H new ATOM 0 HD22 ASN A 42 -2.896 -9.178 3.708 1.00 1.25 H new ATOM 630 N LYS A 43 -2.520 -8.063 -0.909 1.00 0.70 N ATOM 631 CA LYS A 43 -1.552 -7.277 -1.671 1.00 0.69 C ATOM 632 C LYS A 43 -2.075 -5.864 -1.912 1.00 0.65 C ATOM 633 O LYS A 43 -3.265 -5.695 -2.161 1.00 0.66 O ATOM 634 CB LYS A 43 -1.208 -8.034 -2.964 1.00 0.69 C ATOM 635 CG LYS A 43 -0.643 -7.180 -4.113 1.00 0.81 C ATOM 636 CD LYS A 43 -1.711 -6.864 -5.175 1.00 1.06 C ATOM 637 CE LYS A 43 -2.119 -8.079 -6.020 1.00 1.04 C ATOM 638 NZ LYS A 43 -0.961 -8.760 -6.631 1.00 1.60 N ATOM 0 H LYS A 43 -3.489 -7.907 -1.187 1.00 0.70 H new ATOM 0 HA LYS A 43 -0.628 -7.154 -1.106 1.00 0.69 H new ATOM 0 HB2 LYS A 43 -0.483 -8.812 -2.725 1.00 0.69 H new ATOM 0 HB3 LYS A 43 -2.108 -8.536 -3.319 1.00 0.69 H new ATOM 0 HG2 LYS A 43 -0.245 -6.248 -3.711 1.00 0.81 H new ATOM 0 HG3 LYS A 43 0.189 -7.706 -4.581 1.00 0.81 H new ATOM 0 HD2 LYS A 43 -2.596 -6.463 -4.680 1.00 1.06 H new ATOM 0 HD3 LYS A 43 -1.334 -6.083 -5.836 1.00 1.06 H new ATOM 0 HE2 LYS A 43 -2.663 -8.786 -5.394 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -2.803 -7.757 -6.806 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -1.157 -8.944 -7.636 1.00 1.60 H new ATOM 0 HZ2 LYS A 43 -0.119 -8.155 -6.547 1.00 1.60 H new ATOM 0 HZ3 LYS A 43 -0.790 -9.661 -6.141 1.00 1.60 H new ATOM 652 N ALA A 44 -1.184 -4.864 -1.864 1.00 0.64 N ATOM 653 CA ALA A 44 -1.495 -3.473 -2.169 1.00 0.52 C ATOM 654 C ALA A 44 -0.870 -3.145 -3.503 1.00 0.53 C ATOM 655 O ALA A 44 0.330 -2.896 -3.553 1.00 0.66 O ATOM 656 CB ALA A 44 -1.017 -2.512 -1.069 1.00 0.46 C ATOM 0 H ALA A 44 -0.208 -5.010 -1.606 1.00 0.64 H new ATOM 0 HA ALA A 44 -2.576 -3.344 -2.216 1.00 0.52 H new ATOM 0 HB1 ALA A 44 -1.272 -1.489 -1.344 1.00 0.46 H new ATOM 0 HB2 ALA A 44 -1.503 -2.767 -0.127 1.00 0.46 H new ATOM 0 HB3 ALA A 44 0.064 -2.598 -0.955 1.00 0.46 H new ATOM 662 N HIS A 45 -1.671 -3.133 -4.570 1.00 0.55 N ATOM 663 CA HIS A 45 -1.219 -2.625 -5.844 1.00 0.58 C ATOM 664 C HIS A 45 -1.288 -1.117 -5.715 1.00 0.51 C ATOM 665 O HIS A 45 -2.368 -0.527 -5.717 1.00 0.51 O ATOM 666 CB HIS A 45 -2.096 -3.146 -6.980 1.00 0.70 C ATOM 667 CG HIS A 45 -1.558 -2.821 -8.343 1.00 0.78 C ATOM 668 ND1 HIS A 45 -1.154 -3.718 -9.302 1.00 0.92 N ATOM 669 CD2 HIS A 45 -1.429 -1.567 -8.861 1.00 0.71 C ATOM 670 CE1 HIS A 45 -0.821 -3.009 -10.394 1.00 0.89 C ATOM 671 NE2 HIS A 45 -0.967 -1.688 -10.177 1.00 0.79 N ATOM 0 H HIS A 45 -2.633 -3.471 -4.566 1.00 0.55 H new ATOM 0 HA HIS A 45 -0.208 -2.953 -6.086 1.00 0.58 H new ATOM 0 HB2 HIS A 45 -2.197 -4.227 -6.885 1.00 0.70 H new ATOM 0 HB3 HIS A 45 -3.096 -2.723 -6.881 1.00 0.70 H new ATOM 0 HD1 HIS A 45 -1.114 -4.732 -9.204 1.00 0.92 H new ATOM 0 HD2 HIS A 45 -1.645 -0.642 -8.347 1.00 0.71 H new ATOM 0 HE1 HIS A 45 -0.481 -3.442 -11.323 1.00 0.89 H new ATOM 679 N ILE A 46 -0.116 -0.520 -5.563 1.00 0.57 N ATOM 680 CA ILE A 46 0.076 0.895 -5.414 1.00 0.49 C ATOM 681 C ILE A 46 0.796 1.372 -6.661 1.00 0.61 C ATOM 682 O ILE A 46 1.878 0.884 -6.985 1.00 0.91 O ATOM 683 CB ILE A 46 0.837 1.154 -4.109 1.00 0.42 C ATOM 684 CG1 ILE A 46 -0.175 0.911 -2.976 1.00 0.69 C ATOM 685 CG2 ILE A 46 1.433 2.566 -4.105 1.00 0.63 C ATOM 686 CD1 ILE A 46 0.452 0.974 -1.592 1.00 0.90 C ATOM 0 H ILE A 46 0.760 -1.042 -5.541 1.00 0.57 H new ATOM 0 HA ILE A 46 -0.856 1.454 -5.331 1.00 0.49 H new ATOM 0 HB ILE A 46 1.692 0.490 -3.983 1.00 0.42 H new ATOM 0 HG12 ILE A 46 -0.970 1.653 -3.042 1.00 0.69 H new ATOM 0 HG13 ILE A 46 -0.638 -0.066 -3.114 1.00 0.69 H new ATOM 0 HG21 ILE A 46 1.970 2.732 -3.171 1.00 0.63 H new ATOM 0 HG22 ILE A 46 2.122 2.673 -4.943 1.00 0.63 H new ATOM 0 HG23 ILE A 46 0.632 3.299 -4.198 1.00 0.63 H new ATOM 0 HD11 ILE A 46 -0.314 0.794 -0.837 1.00 0.90 H new ATOM 0 HD12 ILE A 46 1.228 0.213 -1.509 1.00 0.90 H new ATOM 0 HD13 ILE A 46 0.891 1.959 -1.436 1.00 0.90 H new ATOM 698 N LYS A 47 0.172 2.312 -7.366 1.00 0.55 N ATOM 699 CA LYS A 47 0.812 3.045 -8.433 1.00 0.59 C ATOM 700 C LYS A 47 1.173 4.414 -7.861 1.00 0.51 C ATOM 701 O LYS A 47 0.299 5.098 -7.321 1.00 0.52 O ATOM 702 CB LYS A 47 -0.133 3.160 -9.627 1.00 0.70 C ATOM 703 CG LYS A 47 -0.215 1.844 -10.405 1.00 1.05 C ATOM 704 CD LYS A 47 -0.902 2.103 -11.753 1.00 1.07 C ATOM 705 CE LYS A 47 -0.737 0.908 -12.700 1.00 2.00 C ATOM 706 NZ LYS A 47 -1.061 1.277 -14.093 1.00 2.60 N ATOM 0 H LYS A 47 -0.798 2.582 -7.205 1.00 0.55 H new ATOM 0 HA LYS A 47 1.709 2.541 -8.793 1.00 0.59 H new ATOM 0 HB2 LYS A 47 -1.127 3.441 -9.280 1.00 0.70 H new ATOM 0 HB3 LYS A 47 0.210 3.955 -10.289 1.00 0.70 H new ATOM 0 HG2 LYS A 47 0.784 1.437 -10.563 1.00 1.05 H new ATOM 0 HG3 LYS A 47 -0.774 1.103 -9.834 1.00 1.05 H new ATOM 0 HD2 LYS A 47 -1.962 2.299 -11.592 1.00 1.07 H new ATOM 0 HD3 LYS A 47 -0.479 2.996 -12.214 1.00 1.07 H new ATOM 0 HE2 LYS A 47 0.287 0.539 -12.648 1.00 2.00 H new ATOM 0 HE3 LYS A 47 -1.386 0.094 -12.377 1.00 2.00 H new ATOM 0 HZ1 LYS A 47 -0.940 0.448 -14.709 1.00 2.60 H new ATOM 0 HZ2 LYS A 47 -2.046 1.606 -14.145 1.00 2.60 H new ATOM 0 HZ3 LYS A 47 -0.425 2.038 -14.407 1.00 2.60 H new ATOM 720 N TYR A 48 2.448 4.796 -7.923 1.00 0.65 N ATOM 721 CA TYR A 48 2.960 5.989 -7.262 1.00 0.61 C ATOM 722 C TYR A 48 4.166 6.515 -8.027 1.00 0.73 C ATOM 723 O TYR A 48 4.871 5.732 -8.660 1.00 1.04 O ATOM 724 CB TYR A 48 3.326 5.680 -5.798 1.00 0.67 C ATOM 725 CG TYR A 48 4.622 4.915 -5.597 1.00 0.75 C ATOM 726 CD1 TYR A 48 4.760 3.608 -6.087 1.00 1.91 C ATOM 727 CD2 TYR A 48 5.736 5.557 -5.031 1.00 2.32 C ATOM 728 CE1 TYR A 48 6.033 3.020 -6.166 1.00 1.96 C ATOM 729 CE2 TYR A 48 6.968 4.891 -4.938 1.00 2.41 C ATOM 730 CZ TYR A 48 7.134 3.649 -5.564 1.00 1.08 C ATOM 731 OH TYR A 48 8.367 3.070 -5.604 1.00 1.27 O ATOM 0 H TYR A 48 3.159 4.279 -8.440 1.00 0.65 H new ATOM 0 HA TYR A 48 2.187 6.757 -7.255 1.00 0.61 H new ATOM 0 HB2 TYR A 48 3.391 6.621 -5.251 1.00 0.67 H new ATOM 0 HB3 TYR A 48 2.513 5.107 -5.351 1.00 0.67 H new ATOM 0 HD1 TYR A 48 3.888 3.054 -6.403 1.00 1.91 H new ATOM 0 HD2 TYR A 48 5.644 6.569 -4.665 1.00 2.32 H new ATOM 0 HE1 TYR A 48 6.165 2.085 -6.690 1.00 1.96 H new ATOM 0 HE2 TYR A 48 7.784 5.334 -4.386 1.00 2.41 H new ATOM 0 HH TYR A 48 8.844 3.371 -6.406 1.00 1.27 H new ATOM 741 N ASP A 49 4.415 7.820 -7.943 1.00 0.84 N ATOM 742 CA ASP A 49 5.552 8.444 -8.609 1.00 1.08 C ATOM 743 C ASP A 49 6.690 8.539 -7.592 1.00 1.02 C ATOM 744 O ASP A 49 6.586 9.313 -6.642 1.00 1.09 O ATOM 745 CB ASP A 49 5.175 9.822 -9.156 1.00 1.41 C ATOM 746 CG ASP A 49 4.031 9.767 -10.156 1.00 2.40 C ATOM 747 OD1 ASP A 49 4.208 9.087 -11.189 1.00 2.76 O ATOM 748 OD2 ASP A 49 2.999 10.408 -9.868 1.00 3.84 O ATOM 0 H ASP A 49 3.836 8.471 -7.413 1.00 0.84 H new ATOM 0 HA ASP A 49 5.867 7.846 -9.464 1.00 1.08 H new ATOM 0 HB2 ASP A 49 4.896 10.473 -8.327 1.00 1.41 H new ATOM 0 HB3 ASP A 49 6.047 10.269 -9.633 1.00 1.41 H new ATOM 753 N PRO A 50 7.762 7.739 -7.721 1.00 1.00 N ATOM 754 CA PRO A 50 8.719 7.548 -6.646 1.00 1.07 C ATOM 755 C PRO A 50 9.422 8.842 -6.251 1.00 1.33 C ATOM 756 O PRO A 50 9.526 9.137 -5.063 1.00 2.50 O ATOM 757 CB PRO A 50 9.690 6.463 -7.126 1.00 1.11 C ATOM 758 CG PRO A 50 9.552 6.494 -8.648 1.00 1.15 C ATOM 759 CD PRO A 50 8.090 6.892 -8.853 1.00 1.08 C ATOM 0 HA PRO A 50 8.217 7.234 -5.731 1.00 1.07 H new ATOM 0 HB2 PRO A 50 10.712 6.675 -6.813 1.00 1.11 H new ATOM 0 HB3 PRO A 50 9.429 5.485 -6.721 1.00 1.11 H new ATOM 0 HG2 PRO A 50 10.234 7.214 -9.100 1.00 1.15 H new ATOM 0 HG3 PRO A 50 9.772 5.524 -9.093 1.00 1.15 H new ATOM 0 HD2 PRO A 50 7.955 7.424 -9.795 1.00 1.08 H new ATOM 0 HD3 PRO A 50 7.444 6.014 -8.888 1.00 1.08 H new ATOM 767 N GLU A 51 9.901 9.609 -7.227 1.00 0.86 N ATOM 768 CA GLU A 51 10.708 10.800 -7.000 1.00 1.08 C ATOM 769 C GLU A 51 10.103 11.780 -5.983 1.00 1.14 C ATOM 770 O GLU A 51 10.850 12.436 -5.260 1.00 1.53 O ATOM 771 CB GLU A 51 11.022 11.472 -8.343 1.00 1.37 C ATOM 772 CG GLU A 51 9.798 11.663 -9.249 1.00 1.66 C ATOM 773 CD GLU A 51 10.189 12.461 -10.484 1.00 2.60 C ATOM 774 OE1 GLU A 51 10.755 11.829 -11.400 1.00 2.85 O ATOM 775 OE2 GLU A 51 9.945 13.686 -10.468 1.00 3.88 O ATOM 0 H GLU A 51 9.735 9.415 -8.215 1.00 0.86 H new ATOM 0 HA GLU A 51 11.640 10.476 -6.537 1.00 1.08 H new ATOM 0 HB2 GLU A 51 11.476 12.445 -8.153 1.00 1.37 H new ATOM 0 HB3 GLU A 51 11.763 10.873 -8.873 1.00 1.37 H new ATOM 0 HG2 GLU A 51 9.398 10.693 -9.544 1.00 1.66 H new ATOM 0 HG3 GLU A 51 9.009 12.182 -8.705 1.00 1.66 H new ATOM 782 N ILE A 52 8.771 11.872 -5.899 1.00 1.06 N ATOM 783 CA ILE A 52 8.092 12.828 -5.030 1.00 1.22 C ATOM 784 C ILE A 52 7.689 12.215 -3.690 1.00 1.17 C ATOM 785 O ILE A 52 7.006 12.875 -2.910 1.00 1.40 O ATOM 786 CB ILE A 52 6.915 13.495 -5.773 1.00 1.45 C ATOM 787 CG1 ILE A 52 5.968 12.472 -6.421 1.00 1.79 C ATOM 788 CG2 ILE A 52 7.464 14.478 -6.817 1.00 2.21 C ATOM 789 CD1 ILE A 52 4.688 13.128 -6.951 1.00 2.46 C ATOM 0 H ILE A 52 8.135 11.282 -6.435 1.00 1.06 H new ATOM 0 HA ILE A 52 8.801 13.617 -4.778 1.00 1.22 H new ATOM 0 HB ILE A 52 6.318 14.036 -5.039 1.00 1.45 H new ATOM 0 HG12 ILE A 52 6.483 11.969 -7.240 1.00 1.79 H new ATOM 0 HG13 ILE A 52 5.707 11.706 -5.690 1.00 1.79 H new ATOM 0 HG21 ILE A 52 6.635 14.951 -7.343 1.00 2.21 H new ATOM 0 HG22 ILE A 52 8.060 15.242 -6.319 1.00 2.21 H new ATOM 0 HG23 ILE A 52 8.087 13.940 -7.531 1.00 2.21 H new ATOM 0 HD11 ILE A 52 4.049 12.368 -7.400 1.00 2.46 H new ATOM 0 HD12 ILE A 52 4.158 13.608 -6.129 1.00 2.46 H new ATOM 0 HD13 ILE A 52 4.946 13.875 -7.702 1.00 2.46 H new ATOM 801 N ILE A 53 8.109 10.979 -3.386 1.00 1.27 N ATOM 802 CA ILE A 53 7.684 10.319 -2.156 1.00 1.14 C ATOM 803 C ILE A 53 8.686 9.243 -1.714 1.00 1.53 C ATOM 804 O ILE A 53 9.242 9.313 -0.614 1.00 3.23 O ATOM 805 CB ILE A 53 6.238 9.820 -2.351 1.00 0.88 C ATOM 806 CG1 ILE A 53 5.570 9.435 -1.031 1.00 0.79 C ATOM 807 CG2 ILE A 53 6.128 8.682 -3.367 1.00 1.22 C ATOM 808 CD1 ILE A 53 4.111 9.024 -1.224 1.00 1.13 C ATOM 0 H ILE A 53 8.735 10.426 -3.971 1.00 1.27 H new ATOM 0 HA ILE A 53 7.676 11.020 -1.321 1.00 1.14 H new ATOM 0 HB ILE A 53 5.695 10.671 -2.763 1.00 0.88 H new ATOM 0 HG12 ILE A 53 6.120 8.613 -0.573 1.00 0.79 H new ATOM 0 HG13 ILE A 53 5.621 10.277 -0.340 1.00 0.79 H new ATOM 0 HG21 ILE A 53 5.086 8.376 -3.459 1.00 1.22 H new ATOM 0 HG22 ILE A 53 6.493 9.023 -4.336 1.00 1.22 H new ATOM 0 HG23 ILE A 53 6.727 7.835 -3.031 1.00 1.22 H new ATOM 0 HD11 ILE A 53 3.677 8.759 -0.260 1.00 1.13 H new ATOM 0 HD12 ILE A 53 3.553 9.854 -1.657 1.00 1.13 H new ATOM 0 HD13 ILE A 53 4.060 8.165 -1.893 1.00 1.13 H new ATOM 820 N GLY A 54 8.982 8.289 -2.596 1.00 0.81 N ATOM 821 CA GLY A 54 9.783 7.108 -2.333 1.00 0.73 C ATOM 822 C GLY A 54 8.919 6.010 -1.704 1.00 0.74 C ATOM 823 O GLY A 54 8.047 6.309 -0.887 1.00 0.91 O ATOM 0 H GLY A 54 8.650 8.327 -3.560 1.00 0.81 H new ATOM 0 HA2 GLY A 54 10.225 6.746 -3.261 1.00 0.73 H new ATOM 0 HA3 GLY A 54 10.607 7.360 -1.665 1.00 0.73 H new ATOM 827 N PRO A 55 9.159 4.732 -2.045 1.00 0.69 N ATOM 828 CA PRO A 55 8.374 3.618 -1.533 1.00 0.78 C ATOM 829 C PRO A 55 8.421 3.584 -0.005 1.00 0.83 C ATOM 830 O PRO A 55 7.399 3.352 0.631 1.00 0.86 O ATOM 831 CB PRO A 55 8.965 2.356 -2.170 1.00 0.83 C ATOM 832 CG PRO A 55 10.390 2.763 -2.549 1.00 0.74 C ATOM 833 CD PRO A 55 10.262 4.253 -2.863 1.00 0.65 C ATOM 0 HA PRO A 55 7.318 3.707 -1.789 1.00 0.78 H new ATOM 0 HB2 PRO A 55 8.962 1.518 -1.473 1.00 0.83 H new ATOM 0 HB3 PRO A 55 8.393 2.045 -3.044 1.00 0.83 H new ATOM 0 HG2 PRO A 55 11.090 2.583 -1.733 1.00 0.74 H new ATOM 0 HG3 PRO A 55 10.753 2.201 -3.409 1.00 0.74 H new ATOM 0 HD2 PRO A 55 11.184 4.784 -2.627 1.00 0.65 H new ATOM 0 HD3 PRO A 55 10.063 4.415 -3.922 1.00 0.65 H new ATOM 841 N ARG A 56 9.601 3.870 0.563 1.00 0.92 N ATOM 842 CA ARG A 56 9.871 4.047 1.987 1.00 1.17 C ATOM 843 C ARG A 56 8.662 4.577 2.771 1.00 0.90 C ATOM 844 O ARG A 56 8.306 4.024 3.805 1.00 0.79 O ATOM 845 CB ARG A 56 11.087 4.988 2.141 1.00 1.78 C ATOM 846 CG ARG A 56 10.779 6.411 1.639 1.00 3.88 C ATOM 847 CD ARG A 56 11.985 7.298 1.346 1.00 5.13 C ATOM 848 NE ARG A 56 11.499 8.528 0.697 1.00 7.12 N ATOM 849 CZ ARG A 56 12.218 9.599 0.341 1.00 8.73 C ATOM 850 NH1 ARG A 56 13.527 9.655 0.603 1.00 8.87 N ATOM 851 NH2 ARG A 56 11.592 10.598 -0.286 1.00 10.54 N ATOM 0 H ARG A 56 10.443 3.990 -0.001 1.00 0.92 H new ATOM 0 HA ARG A 56 10.089 3.069 2.416 1.00 1.17 H new ATOM 0 HB2 ARG A 56 11.384 5.029 3.189 1.00 1.78 H new ATOM 0 HB3 ARG A 56 11.933 4.582 1.586 1.00 1.78 H new ATOM 0 HG2 ARG A 56 10.183 6.332 0.730 1.00 3.88 H new ATOM 0 HG3 ARG A 56 10.159 6.910 2.384 1.00 3.88 H new ATOM 0 HD2 ARG A 56 12.515 7.537 2.268 1.00 5.13 H new ATOM 0 HD3 ARG A 56 12.691 6.779 0.698 1.00 5.13 H new ATOM 0 HE ARG A 56 10.500 8.568 0.496 1.00 7.12 H new ATOM 0 HH11 ARG A 56 13.986 8.878 1.078 1.00 8.87 H new ATOM 0 HH12 ARG A 56 14.067 10.475 0.328 1.00 8.87 H new ATOM 0 HH21 ARG A 56 10.593 10.531 -0.481 1.00 10.54 H new ATOM 0 HH22 ARG A 56 12.113 11.428 -0.570 1.00 10.54 H new ATOM 865 N ASP A 57 8.057 5.663 2.289 1.00 0.92 N ATOM 866 CA ASP A 57 7.029 6.411 2.990 1.00 0.88 C ATOM 867 C ASP A 57 5.734 5.604 3.021 1.00 0.73 C ATOM 868 O ASP A 57 5.127 5.388 4.070 1.00 0.70 O ATOM 869 CB ASP A 57 6.867 7.747 2.263 1.00 0.99 C ATOM 870 CG ASP A 57 5.761 8.612 2.842 1.00 2.93 C ATOM 871 OD1 ASP A 57 5.437 8.430 4.032 1.00 4.17 O ATOM 872 OD2 ASP A 57 5.241 9.445 2.069 1.00 3.88 O ATOM 0 H ASP A 57 8.280 6.053 1.373 1.00 0.92 H new ATOM 0 HA ASP A 57 7.302 6.600 4.028 1.00 0.88 H new ATOM 0 HB2 ASP A 57 7.809 8.294 2.308 1.00 0.99 H new ATOM 0 HB3 ASP A 57 6.658 7.558 1.210 1.00 0.99 H new ATOM 877 N ILE A 58 5.332 5.110 1.849 1.00 0.66 N ATOM 878 CA ILE A 58 4.168 4.255 1.710 1.00 0.54 C ATOM 879 C ILE A 58 4.349 3.009 2.574 1.00 0.49 C ATOM 880 O ILE A 58 3.488 2.702 3.394 1.00 0.45 O ATOM 881 CB ILE A 58 3.962 3.906 0.230 1.00 0.56 C ATOM 882 CG1 ILE A 58 3.502 5.140 -0.561 1.00 0.63 C ATOM 883 CG2 ILE A 58 2.938 2.783 0.055 1.00 0.59 C ATOM 884 CD1 ILE A 58 4.085 5.112 -1.973 1.00 0.74 C ATOM 0 H ILE A 58 5.812 5.297 0.969 1.00 0.66 H new ATOM 0 HA ILE A 58 3.273 4.772 2.055 1.00 0.54 H new ATOM 0 HB ILE A 58 4.923 3.565 -0.156 1.00 0.56 H new ATOM 0 HG12 ILE A 58 2.413 5.164 -0.610 1.00 0.63 H new ATOM 0 HG13 ILE A 58 3.818 6.048 -0.048 1.00 0.63 H new ATOM 0 HG21 ILE A 58 2.818 2.562 -1.006 1.00 0.59 H new ATOM 0 HG22 ILE A 58 3.285 1.890 0.574 1.00 0.59 H new ATOM 0 HG23 ILE A 58 1.980 3.096 0.472 1.00 0.59 H new ATOM 0 HD11 ILE A 58 3.751 5.992 -2.522 1.00 0.74 H new ATOM 0 HD12 ILE A 58 5.174 5.111 -1.917 1.00 0.74 H new ATOM 0 HD13 ILE A 58 3.747 4.213 -2.488 1.00 0.74 H new ATOM 896 N ILE A 59 5.463 2.295 2.390 1.00 0.56 N ATOM 897 CA ILE A 59 5.767 1.089 3.152 1.00 0.61 C ATOM 898 C ILE A 59 5.689 1.398 4.647 1.00 0.57 C ATOM 899 O ILE A 59 4.911 0.767 5.360 1.00 0.56 O ATOM 900 CB ILE A 59 7.131 0.509 2.728 1.00 0.78 C ATOM 901 CG1 ILE A 59 7.162 0.075 1.249 1.00 0.98 C ATOM 902 CG2 ILE A 59 7.534 -0.668 3.629 1.00 0.94 C ATOM 903 CD1 ILE A 59 6.121 -0.979 0.866 1.00 1.93 C ATOM 0 H ILE A 59 6.179 2.541 1.706 1.00 0.56 H new ATOM 0 HA ILE A 59 5.028 0.317 2.938 1.00 0.61 H new ATOM 0 HB ILE A 59 7.855 1.316 2.845 1.00 0.78 H new ATOM 0 HG12 ILE A 59 7.014 0.955 0.624 1.00 0.98 H new ATOM 0 HG13 ILE A 59 8.154 -0.315 1.020 1.00 0.98 H new ATOM 0 HG21 ILE A 59 8.500 -1.058 3.308 1.00 0.94 H new ATOM 0 HG22 ILE A 59 7.606 -0.328 4.662 1.00 0.94 H new ATOM 0 HG23 ILE A 59 6.783 -1.455 3.557 1.00 0.94 H new ATOM 0 HD11 ILE A 59 6.220 -1.220 -0.192 1.00 1.93 H new ATOM 0 HD12 ILE A 59 6.279 -1.879 1.460 1.00 1.93 H new ATOM 0 HD13 ILE A 59 5.121 -0.589 1.057 1.00 1.93 H new ATOM 915 N HIS A 60 6.432 2.409 5.105 1.00 0.59 N ATOM 916 CA HIS A 60 6.427 2.823 6.494 1.00 0.61 C ATOM 917 C HIS A 60 5.001 3.092 6.962 1.00 0.50 C ATOM 918 O HIS A 60 4.625 2.662 8.046 1.00 0.51 O ATOM 919 CB HIS A 60 7.304 4.065 6.677 1.00 0.70 C ATOM 920 CG HIS A 60 7.354 4.527 8.106 1.00 1.97 C ATOM 921 ND1 HIS A 60 6.497 5.426 8.702 1.00 3.76 N ATOM 922 CD2 HIS A 60 8.184 4.034 9.075 1.00 2.30 C ATOM 923 CE1 HIS A 60 6.821 5.482 10.006 1.00 5.06 C ATOM 924 NE2 HIS A 60 7.846 4.656 10.280 1.00 4.22 N ATOM 0 H HIS A 60 7.054 2.960 4.513 1.00 0.59 H new ATOM 0 HA HIS A 60 6.839 2.019 7.104 1.00 0.61 H new ATOM 0 HB2 HIS A 60 8.315 3.846 6.333 1.00 0.70 H new ATOM 0 HB3 HIS A 60 6.922 4.871 6.051 1.00 0.70 H new ATOM 0 HD2 HIS A 60 8.961 3.297 8.934 1.00 2.30 H new ATOM 0 HE1 HIS A 60 6.325 6.106 10.735 1.00 5.06 H new ATOM 0 HE2 HIS A 60 8.289 4.512 11.187 1.00 4.22 H new ATOM 932 N THR A 61 4.200 3.801 6.163 1.00 0.45 N ATOM 933 CA THR A 61 2.818 4.079 6.517 1.00 0.43 C ATOM 934 C THR A 61 2.038 2.771 6.695 1.00 0.36 C ATOM 935 O THR A 61 1.411 2.569 7.734 1.00 0.40 O ATOM 936 CB THR A 61 2.192 5.031 5.489 1.00 0.51 C ATOM 937 OG1 THR A 61 2.914 6.244 5.494 1.00 0.77 O ATOM 938 CG2 THR A 61 0.734 5.358 5.825 1.00 0.67 C ATOM 0 H THR A 61 4.491 4.191 5.267 1.00 0.45 H new ATOM 0 HA THR A 61 2.777 4.590 7.479 1.00 0.43 H new ATOM 0 HB THR A 61 2.227 4.539 4.517 1.00 0.51 H new ATOM 0 HG1 THR A 61 3.768 6.118 5.030 1.00 0.77 H new ATOM 0 HG21 THR A 61 0.330 6.035 5.072 1.00 0.67 H new ATOM 0 HG22 THR A 61 0.149 4.439 5.838 1.00 0.67 H new ATOM 0 HG23 THR A 61 0.684 5.834 6.804 1.00 0.67 H new ATOM 946 N ILE A 62 2.088 1.883 5.699 1.00 0.38 N ATOM 947 CA ILE A 62 1.422 0.586 5.738 1.00 0.43 C ATOM 948 C ILE A 62 1.806 -0.142 7.025 1.00 0.47 C ATOM 949 O ILE A 62 0.934 -0.466 7.830 1.00 0.46 O ATOM 950 CB ILE A 62 1.732 -0.222 4.464 1.00 0.48 C ATOM 951 CG1 ILE A 62 1.050 0.465 3.268 1.00 0.49 C ATOM 952 CG2 ILE A 62 1.243 -1.677 4.577 1.00 0.61 C ATOM 953 CD1 ILE A 62 1.511 -0.093 1.922 1.00 0.86 C ATOM 0 H ILE A 62 2.600 2.050 4.833 1.00 0.38 H new ATOM 0 HA ILE A 62 0.340 0.719 5.752 1.00 0.43 H new ATOM 0 HB ILE A 62 2.813 -0.251 4.325 1.00 0.48 H new ATOM 0 HG12 ILE A 62 -0.030 0.347 3.354 1.00 0.49 H new ATOM 0 HG13 ILE A 62 1.257 1.535 3.303 1.00 0.49 H new ATOM 0 HG21 ILE A 62 1.481 -2.213 3.658 1.00 0.61 H new ATOM 0 HG22 ILE A 62 1.737 -2.163 5.419 1.00 0.61 H new ATOM 0 HG23 ILE A 62 0.164 -1.687 4.734 1.00 0.61 H new ATOM 0 HD11 ILE A 62 0.996 0.430 1.116 1.00 0.86 H new ATOM 0 HD12 ILE A 62 2.587 0.050 1.818 1.00 0.86 H new ATOM 0 HD13 ILE A 62 1.279 -1.157 1.871 1.00 0.86 H new ATOM 965 N GLU A 63 3.102 -0.376 7.233 1.00 0.57 N ATOM 966 CA GLU A 63 3.590 -1.045 8.425 1.00 0.69 C ATOM 967 C GLU A 63 3.030 -0.354 9.675 1.00 0.66 C ATOM 968 O GLU A 63 2.334 -0.960 10.491 1.00 0.75 O ATOM 969 CB GLU A 63 5.124 -1.045 8.412 1.00 0.86 C ATOM 970 CG GLU A 63 5.680 -1.876 7.246 1.00 1.59 C ATOM 971 CD GLU A 63 7.196 -1.763 7.136 1.00 2.27 C ATOM 972 OE1 GLU A 63 7.701 -0.633 7.311 1.00 2.76 O ATOM 973 OE2 GLU A 63 7.818 -2.811 6.861 1.00 3.43 O ATOM 0 H GLU A 63 3.836 -0.106 6.578 1.00 0.57 H new ATOM 0 HA GLU A 63 3.251 -2.081 8.442 1.00 0.69 H new ATOM 0 HB2 GLU A 63 5.488 -0.020 8.335 1.00 0.86 H new ATOM 0 HB3 GLU A 63 5.496 -1.445 9.355 1.00 0.86 H new ATOM 0 HG2 GLU A 63 5.403 -2.922 7.382 1.00 1.59 H new ATOM 0 HG3 GLU A 63 5.223 -1.544 6.314 1.00 1.59 H new ATOM 980 N SER A 64 3.317 0.945 9.779 1.00 0.59 N ATOM 981 CA SER A 64 3.013 1.782 10.924 1.00 0.63 C ATOM 982 C SER A 64 1.523 1.833 11.259 1.00 0.55 C ATOM 983 O SER A 64 1.209 2.130 12.410 1.00 0.70 O ATOM 984 CB SER A 64 3.587 3.191 10.711 1.00 0.63 C ATOM 985 OG SER A 64 3.358 4.011 11.845 1.00 0.76 O ATOM 0 H SER A 64 3.787 1.457 9.032 1.00 0.59 H new ATOM 0 HA SER A 64 3.492 1.326 11.790 1.00 0.63 H new ATOM 0 HB2 SER A 64 4.657 3.126 10.516 1.00 0.63 H new ATOM 0 HB3 SER A 64 3.130 3.645 9.832 1.00 0.63 H new ATOM 0 HG SER A 64 2.646 3.620 12.393 1.00 0.76 H new ATOM 991 N LEU A 65 0.603 1.620 10.309 1.00 0.47 N ATOM 992 CA LEU A 65 -0.806 1.524 10.658 1.00 0.42 C ATOM 993 C LEU A 65 -1.068 0.307 11.549 1.00 0.48 C ATOM 994 O LEU A 65 -1.317 0.466 12.742 1.00 0.85 O ATOM 995 CB LEU A 65 -1.651 1.493 9.385 1.00 0.54 C ATOM 996 CG LEU A 65 -1.659 2.872 8.712 1.00 0.69 C ATOM 997 CD1 LEU A 65 -1.864 2.675 7.214 1.00 1.80 C ATOM 998 CD2 LEU A 65 -2.749 3.765 9.302 1.00 1.26 C ATOM 0 H LEU A 65 0.810 1.514 9.316 1.00 0.47 H new ATOM 0 HA LEU A 65 -1.093 2.404 11.234 1.00 0.42 H new ATOM 0 HB2 LEU A 65 -1.254 0.748 8.696 1.00 0.54 H new ATOM 0 HB3 LEU A 65 -2.671 1.193 9.626 1.00 0.54 H new ATOM 0 HG LEU A 65 -0.707 3.373 8.890 1.00 0.69 H new ATOM 0 HD11 LEU A 65 -1.873 3.645 6.717 1.00 1.80 H new ATOM 0 HD12 LEU A 65 -1.052 2.069 6.812 1.00 1.80 H new ATOM 0 HD13 LEU A 65 -2.814 2.170 7.040 1.00 1.80 H new ATOM 0 HD21 LEU A 65 -2.732 4.736 8.807 1.00 1.26 H new ATOM 0 HD22 LEU A 65 -3.723 3.298 9.152 1.00 1.26 H new ATOM 0 HD23 LEU A 65 -2.572 3.899 10.369 1.00 1.26 H new ATOM 1010 N GLY A 66 -1.104 -0.900 10.976 1.00 0.57 N ATOM 1011 CA GLY A 66 -1.271 -2.109 11.773 1.00 0.67 C ATOM 1012 C GLY A 66 -0.804 -3.367 11.051 1.00 0.83 C ATOM 1013 O GLY A 66 -1.413 -4.420 11.241 1.00 1.42 O ATOM 0 H GLY A 66 -1.020 -1.061 9.972 1.00 0.57 H new ATOM 0 HA2 GLY A 66 -0.715 -2.003 12.704 1.00 0.67 H new ATOM 0 HA3 GLY A 66 -2.322 -2.219 12.040 1.00 0.67 H new ATOM 1017 N PHE A 67 0.215 -3.265 10.192 1.00 0.59 N ATOM 1018 CA PHE A 67 0.536 -4.325 9.240 1.00 0.45 C ATOM 1019 C PHE A 67 2.026 -4.665 9.221 1.00 0.71 C ATOM 1020 O PHE A 67 2.841 -3.965 9.815 1.00 1.48 O ATOM 1021 CB PHE A 67 0.058 -3.895 7.842 1.00 0.51 C ATOM 1022 CG PHE A 67 -1.389 -3.437 7.793 1.00 0.50 C ATOM 1023 CD1 PHE A 67 -2.392 -4.273 8.310 1.00 1.68 C ATOM 1024 CD2 PHE A 67 -1.708 -2.112 7.446 1.00 1.96 C ATOM 1025 CE1 PHE A 67 -3.666 -3.759 8.597 1.00 1.72 C ATOM 1026 CE2 PHE A 67 -2.970 -1.585 7.758 1.00 1.93 C ATOM 1027 CZ PHE A 67 -3.952 -2.412 8.324 1.00 0.53 C ATOM 0 H PHE A 67 0.832 -2.454 10.139 1.00 0.59 H new ATOM 0 HA PHE A 67 0.020 -5.233 9.552 1.00 0.45 H new ATOM 0 HB2 PHE A 67 0.696 -3.086 7.485 1.00 0.51 H new ATOM 0 HB3 PHE A 67 0.187 -4.730 7.153 1.00 0.51 H new ATOM 0 HD1 PHE A 67 -2.182 -5.317 8.488 1.00 1.68 H new ATOM 0 HD2 PHE A 67 -0.979 -1.498 6.938 1.00 1.96 H new ATOM 0 HE1 PHE A 67 -4.424 -4.398 9.026 1.00 1.72 H new ATOM 0 HE2 PHE A 67 -3.185 -0.545 7.563 1.00 1.93 H new ATOM 0 HZ PHE A 67 -4.929 -2.012 8.550 1.00 0.53 H new ATOM 1037 N GLU A 68 2.363 -5.717 8.472 1.00 0.43 N ATOM 1038 CA GLU A 68 3.691 -5.963 7.921 1.00 0.47 C ATOM 1039 C GLU A 68 3.500 -6.047 6.406 1.00 0.50 C ATOM 1040 O GLU A 68 2.398 -6.387 5.968 1.00 0.99 O ATOM 1041 CB GLU A 68 4.321 -7.273 8.439 1.00 0.65 C ATOM 1042 CG GLU A 68 3.461 -8.215 9.286 1.00 2.03 C ATOM 1043 CD GLU A 68 3.737 -8.260 10.780 1.00 2.92 C ATOM 1044 OE1 GLU A 68 4.382 -7.339 11.316 1.00 3.81 O ATOM 1045 OE2 GLU A 68 3.309 -9.294 11.346 1.00 3.76 O ATOM 0 H GLU A 68 1.692 -6.445 8.226 1.00 0.43 H new ATOM 0 HA GLU A 68 4.371 -5.166 8.222 1.00 0.47 H new ATOM 0 HB2 GLU A 68 4.674 -7.835 7.574 1.00 0.65 H new ATOM 0 HB3 GLU A 68 5.199 -7.008 9.027 1.00 0.65 H new ATOM 0 HG2 GLU A 68 2.417 -7.936 9.145 1.00 2.03 H new ATOM 0 HG3 GLU A 68 3.578 -9.224 8.891 1.00 2.03 H new ATOM 1052 N ALA A 69 4.540 -5.780 5.604 1.00 0.60 N ATOM 1053 CA ALA A 69 4.440 -5.885 4.154 1.00 0.77 C ATOM 1054 C ALA A 69 5.798 -6.148 3.493 1.00 0.74 C ATOM 1055 O ALA A 69 6.830 -6.018 4.147 1.00 1.00 O ATOM 1056 CB ALA A 69 3.805 -4.604 3.603 1.00 1.04 C ATOM 0 H ALA A 69 5.458 -5.490 5.942 1.00 0.60 H new ATOM 0 HA ALA A 69 3.811 -6.743 3.916 1.00 0.77 H new ATOM 0 HB1 ALA A 69 3.727 -4.674 2.518 1.00 1.04 H new ATOM 0 HB2 ALA A 69 2.811 -4.477 4.031 1.00 1.04 H new ATOM 0 HB3 ALA A 69 4.425 -3.748 3.867 1.00 1.04 H new ATOM 1062 N SER A 70 5.797 -6.539 2.210 1.00 0.70 N ATOM 1063 CA SER A 70 7.001 -6.843 1.433 1.00 0.81 C ATOM 1064 C SER A 70 6.732 -6.671 -0.067 1.00 0.76 C ATOM 1065 O SER A 70 5.736 -7.196 -0.545 1.00 0.70 O ATOM 1066 CB SER A 70 7.424 -8.293 1.710 1.00 1.11 C ATOM 1067 OG SER A 70 8.835 -8.391 1.707 1.00 2.25 O ATOM 0 H SER A 70 4.937 -6.654 1.674 1.00 0.70 H new ATOM 0 HA SER A 70 7.795 -6.156 1.727 1.00 0.81 H new ATOM 0 HB2 SER A 70 7.030 -8.618 2.673 1.00 1.11 H new ATOM 0 HB3 SER A 70 7.003 -8.955 0.953 1.00 1.11 H new ATOM 0 HG SER A 70 9.099 -9.318 1.886 1.00 2.25 H new ATOM 1073 N LEU A 71 7.590 -5.976 -0.821 1.00 0.86 N ATOM 1074 CA LEU A 71 7.519 -5.866 -2.286 1.00 0.89 C ATOM 1075 C LEU A 71 7.481 -7.262 -2.924 1.00 0.81 C ATOM 1076 O LEU A 71 8.377 -8.066 -2.680 1.00 1.23 O ATOM 1077 CB LEU A 71 8.773 -5.129 -2.791 1.00 1.28 C ATOM 1078 CG LEU A 71 8.704 -3.598 -2.672 1.00 1.24 C ATOM 1079 CD1 LEU A 71 8.518 -3.088 -1.238 1.00 2.09 C ATOM 1080 CD2 LEU A 71 9.976 -2.982 -3.262 1.00 2.64 C ATOM 0 H LEU A 71 8.374 -5.460 -0.421 1.00 0.86 H new ATOM 0 HA LEU A 71 6.615 -5.321 -2.558 1.00 0.89 H new ATOM 0 HB2 LEU A 71 9.638 -5.486 -2.232 1.00 1.28 H new ATOM 0 HB3 LEU A 71 8.938 -5.392 -3.836 1.00 1.28 H new ATOM 0 HG LEU A 71 7.818 -3.291 -3.227 1.00 1.24 H new ATOM 0 HD11 LEU A 71 8.479 -1.999 -1.241 1.00 2.09 H new ATOM 0 HD12 LEU A 71 7.588 -3.483 -0.829 1.00 2.09 H new ATOM 0 HD13 LEU A 71 9.354 -3.419 -0.623 1.00 2.09 H new ATOM 0 HD21 LEU A 71 9.927 -1.896 -3.178 1.00 2.64 H new ATOM 0 HD22 LEU A 71 10.845 -3.350 -2.717 1.00 2.64 H new ATOM 0 HD23 LEU A 71 10.062 -3.261 -4.312 1.00 2.64 H new ATOM 1092 N VAL A 72 6.474 -7.521 -3.766 1.00 0.79 N ATOM 1093 CA VAL A 72 6.344 -8.739 -4.561 1.00 0.81 C ATOM 1094 C VAL A 72 6.315 -8.442 -6.062 1.00 1.05 C ATOM 1095 O VAL A 72 7.032 -9.097 -6.811 1.00 2.09 O ATOM 1096 CB VAL A 72 5.127 -9.564 -4.110 1.00 0.78 C ATOM 1097 CG1 VAL A 72 5.353 -10.023 -2.670 1.00 0.98 C ATOM 1098 CG2 VAL A 72 3.788 -8.813 -4.200 1.00 0.96 C ATOM 0 H VAL A 72 5.706 -6.867 -3.915 1.00 0.79 H new ATOM 0 HA VAL A 72 7.233 -9.345 -4.385 1.00 0.81 H new ATOM 0 HB VAL A 72 5.047 -10.407 -4.797 1.00 0.78 H new ATOM 0 HG11 VAL A 72 4.497 -10.610 -2.337 1.00 0.98 H new ATOM 0 HG12 VAL A 72 6.254 -10.635 -2.620 1.00 0.98 H new ATOM 0 HG13 VAL A 72 5.470 -9.152 -2.025 1.00 0.98 H new ATOM 0 HG21 VAL A 72 2.982 -9.465 -3.864 1.00 0.96 H new ATOM 0 HG22 VAL A 72 3.825 -7.926 -3.567 1.00 0.96 H new ATOM 0 HG23 VAL A 72 3.607 -8.515 -5.233 1.00 0.96 H new