USER MOD reduce.3.24.130724 H: found=0, std=0, add=534, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 538 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 75 THR OG1 : rot 180:sc= 0.0124 USER MOD Set 1.2: A 79 TYR OH : rot 3:sc= 2.23 USER MOD Set 2.1: A 24 HIS : no HD1:sc= -0.426 X(o=-0.85,f=-1.2!) USER MOD Set 2.2: A 65 THR OG1 : rot 170:sc= -0.427 USER MOD Single : A 6 SER OG : rot 180:sc= -1.18 USER MOD Single : A 7 SER OG : rot 180:sc= -0.0781 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.0244 (180deg=-0.323) USER MOD Single : A 26 SER OG : rot 180:sc= -0.377 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot -69:sc= 1.1 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.0742 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 MET CE :methyl 154:sc= -0.42 (180deg=-1.68!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 78 THR OG1 : rot 170:sc= -0.508 USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 THR OG1 : rot 180:sc= 0.00618 USER MOD Single : A 96 SER OG : rot -120:sc= 1.2 USER MOD Single : A 98 THR OG1 : rot 32:sc= 0.359 USER MOD Single : A 100 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.385) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N LEU A 4 9.724 3.787 -4.920 1.00 1.14 N ATOM 57 CA LEU A 4 9.442 2.594 -5.700 1.00 0.90 C ATOM 58 C LEU A 4 9.307 2.975 -7.176 1.00 0.96 C ATOM 59 O LEU A 4 8.818 4.056 -7.499 1.00 1.03 O ATOM 60 CB LEU A 4 8.219 1.864 -5.140 1.00 1.05 C ATOM 61 CG LEU A 4 6.895 2.120 -5.863 1.00 0.96 C ATOM 62 CD1 LEU A 4 6.671 3.618 -6.084 1.00 1.17 C ATOM 63 CD2 LEU A 4 6.824 1.331 -7.172 1.00 1.01 C ATOM 0 HA LEU A 4 10.268 1.887 -5.626 1.00 0.90 H new ATOM 0 HB2 LEU A 4 8.420 0.793 -5.160 1.00 1.05 H new ATOM 0 HB3 LEU A 4 8.099 2.147 -4.094 1.00 1.05 H new ATOM 0 HG LEU A 4 6.084 1.764 -5.227 1.00 0.96 H new ATOM 0 HD11 LEU A 4 5.723 3.772 -6.600 1.00 1.17 H new ATOM 0 HD12 LEU A 4 6.647 4.128 -5.121 1.00 1.17 H new ATOM 0 HD13 LEU A 4 7.483 4.022 -6.689 1.00 1.17 H new ATOM 0 HD21 LEU A 4 5.873 1.531 -7.666 1.00 1.01 H new ATOM 0 HD22 LEU A 4 7.643 1.634 -7.825 1.00 1.01 H new ATOM 0 HD23 LEU A 4 6.905 0.265 -6.959 1.00 1.01 H new ATOM 75 N VAL A 5 9.751 2.066 -8.031 1.00 1.01 N ATOM 76 CA VAL A 5 9.686 2.293 -9.465 1.00 1.11 C ATOM 77 C VAL A 5 8.249 2.640 -9.858 1.00 1.03 C ATOM 78 O VAL A 5 7.911 3.811 -10.020 1.00 1.14 O ATOM 79 CB VAL A 5 10.234 1.076 -10.213 1.00 1.20 C ATOM 80 CG1 VAL A 5 10.188 1.297 -11.726 1.00 1.44 C ATOM 81 CG2 VAL A 5 11.654 0.742 -9.750 1.00 1.27 C ATOM 0 H VAL A 5 10.157 1.171 -7.759 1.00 1.01 H new ATOM 0 HA VAL A 5 10.313 3.139 -9.746 1.00 1.11 H new ATOM 0 HB VAL A 5 9.596 0.223 -9.979 1.00 1.20 H new ATOM 0 HG11 VAL A 5 10.583 0.417 -12.234 1.00 1.44 H new ATOM 0 HG12 VAL A 5 9.157 1.464 -12.038 1.00 1.44 H new ATOM 0 HG13 VAL A 5 10.791 2.167 -11.985 1.00 1.44 H new ATOM 0 HG21 VAL A 5 12.020 -0.127 -10.297 1.00 1.27 H new ATOM 0 HG22 VAL A 5 12.308 1.593 -9.940 1.00 1.27 H new ATOM 0 HG23 VAL A 5 11.646 0.522 -8.683 1.00 1.27 H new ATOM 91 N SER A 6 7.441 1.599 -10.001 1.00 0.89 N ATOM 92 CA SER A 6 6.049 1.778 -10.372 1.00 0.80 C ATOM 93 C SER A 6 5.160 0.857 -9.533 1.00 0.74 C ATOM 94 O SER A 6 5.597 -0.209 -9.104 1.00 0.82 O ATOM 95 CB SER A 6 5.836 1.506 -11.863 1.00 0.81 C ATOM 96 OG SER A 6 7.040 1.654 -12.610 1.00 0.79 O ATOM 0 H SER A 6 7.725 0.629 -9.866 1.00 0.89 H new ATOM 0 HA SER A 6 5.775 2.815 -10.176 1.00 0.80 H new ATOM 0 HB2 SER A 6 5.449 0.496 -11.995 1.00 0.81 H new ATOM 0 HB3 SER A 6 5.082 2.190 -12.252 1.00 0.81 H new ATOM 0 HG SER A 6 6.863 1.470 -13.556 1.00 0.79 H new ATOM 102 N SER A 7 3.931 1.304 -9.323 1.00 0.64 N ATOM 103 CA SER A 7 2.977 0.533 -8.543 1.00 0.61 C ATOM 104 C SER A 7 1.549 0.934 -8.918 1.00 0.52 C ATOM 105 O SER A 7 1.340 1.933 -9.604 1.00 0.45 O ATOM 106 CB SER A 7 3.207 0.730 -7.043 1.00 0.62 C ATOM 107 OG SER A 7 3.105 2.099 -6.661 1.00 0.58 O ATOM 0 H SER A 7 3.573 2.190 -9.679 1.00 0.64 H new ATOM 0 HA SER A 7 3.122 -0.523 -8.771 1.00 0.61 H new ATOM 0 HB2 SER A 7 2.478 0.143 -6.485 1.00 0.62 H new ATOM 0 HB3 SER A 7 4.193 0.352 -6.775 1.00 0.62 H new ATOM 0 HG SER A 7 3.256 2.182 -5.696 1.00 0.58 H new ATOM 113 N THR A 8 0.602 0.133 -8.450 1.00 0.56 N ATOM 114 CA THR A 8 -0.801 0.391 -8.728 1.00 0.54 C ATOM 115 C THR A 8 -1.645 0.154 -7.473 1.00 0.57 C ATOM 116 O THR A 8 -2.577 -0.649 -7.492 1.00 0.64 O ATOM 117 CB THR A 8 -1.215 -0.480 -9.914 1.00 0.63 C ATOM 118 OG1 THR A 8 -0.139 -0.347 -10.837 1.00 0.94 O ATOM 119 CG2 THR A 8 -2.422 0.087 -10.664 1.00 0.69 C ATOM 0 H THR A 8 0.779 -0.694 -7.880 1.00 0.56 H new ATOM 0 HA THR A 8 -0.966 1.434 -9.000 1.00 0.54 H new ATOM 0 HB THR A 8 -1.446 -1.485 -9.561 1.00 0.63 H new ATOM 0 HG1 THR A 8 -0.326 -0.882 -11.636 1.00 0.94 H new ATOM 0 HG21 THR A 8 -2.674 -0.570 -11.497 1.00 0.69 H new ATOM 0 HG22 THR A 8 -3.272 0.156 -9.986 1.00 0.69 H new ATOM 0 HG23 THR A 8 -2.180 1.079 -11.045 1.00 0.69 H new ATOM 127 N PRO A 9 -1.278 0.885 -6.387 1.00 0.54 N ATOM 128 CA PRO A 9 -1.991 0.762 -5.127 1.00 0.57 C ATOM 129 C PRO A 9 -3.345 1.472 -5.192 1.00 0.56 C ATOM 130 O PRO A 9 -4.389 0.823 -5.216 1.00 0.61 O ATOM 131 CB PRO A 9 -1.057 1.357 -4.086 1.00 0.54 C ATOM 132 CG PRO A 9 -0.061 2.209 -4.858 1.00 0.50 C ATOM 133 CD PRO A 9 -0.180 1.845 -6.330 1.00 0.49 C ATOM 0 HA PRO A 9 -2.233 -0.272 -4.880 1.00 0.57 H new ATOM 0 HB2 PRO A 9 -1.609 1.959 -3.364 1.00 0.54 H new ATOM 0 HB3 PRO A 9 -0.548 0.574 -3.524 1.00 0.54 H new ATOM 0 HG2 PRO A 9 -0.268 3.269 -4.709 1.00 0.50 H new ATOM 0 HG3 PRO A 9 0.953 2.029 -4.501 1.00 0.50 H new ATOM 0 HD2 PRO A 9 -0.390 2.724 -6.939 1.00 0.49 H new ATOM 0 HD3 PRO A 9 0.746 1.410 -6.707 1.00 0.49 H new ATOM 141 N ALA A 10 -3.282 2.795 -5.217 1.00 0.57 N ATOM 142 CA ALA A 10 -4.491 3.600 -5.278 1.00 0.59 C ATOM 143 C ALA A 10 -4.108 5.077 -5.401 1.00 0.43 C ATOM 144 O ALA A 10 -4.695 5.930 -4.737 1.00 0.38 O ATOM 145 CB ALA A 10 -5.353 3.321 -4.045 1.00 0.72 C ATOM 0 H ALA A 10 -2.414 3.330 -5.196 1.00 0.57 H new ATOM 0 HA ALA A 10 -5.083 3.339 -6.155 1.00 0.59 H new ATOM 0 HB1 ALA A 10 -6.259 3.925 -4.091 1.00 0.72 H new ATOM 0 HB2 ALA A 10 -5.621 2.265 -4.020 1.00 0.72 H new ATOM 0 HB3 ALA A 10 -4.793 3.575 -3.145 1.00 0.72 H new ATOM 151 N GLU A 11 -3.127 5.332 -6.254 1.00 0.41 N ATOM 152 CA GLU A 11 -2.660 6.690 -6.471 1.00 0.43 C ATOM 153 C GLU A 11 -3.837 7.668 -6.445 1.00 0.49 C ATOM 154 O GLU A 11 -4.551 7.811 -7.437 1.00 0.58 O ATOM 155 CB GLU A 11 -1.886 6.800 -7.786 1.00 0.63 C ATOM 156 CG GLU A 11 -0.386 6.957 -7.529 1.00 0.72 C ATOM 157 CD GLU A 11 0.431 6.141 -8.533 1.00 1.32 C ATOM 158 OE1 GLU A 11 0.050 5.011 -8.870 1.00 2.52 O ATOM 159 OE2 GLU A 11 1.499 6.723 -8.966 1.00 1.73 O ATOM 0 H GLU A 11 -2.643 4.621 -6.803 1.00 0.41 H new ATOM 0 HA GLU A 11 -1.978 6.952 -5.662 1.00 0.43 H new ATOM 0 HB2 GLU A 11 -2.064 5.911 -8.392 1.00 0.63 H new ATOM 0 HB3 GLU A 11 -2.252 7.653 -8.357 1.00 0.63 H new ATOM 0 HG2 GLU A 11 -0.110 8.009 -7.599 1.00 0.72 H new ATOM 0 HG3 GLU A 11 -0.151 6.633 -6.515 1.00 0.72 H new ATOM 166 N GLY A 12 -4.003 8.314 -5.301 1.00 0.47 N ATOM 167 CA GLY A 12 -5.081 9.273 -5.132 1.00 0.55 C ATOM 168 C GLY A 12 -6.360 8.787 -5.818 1.00 0.64 C ATOM 169 O GLY A 12 -7.128 9.588 -6.347 1.00 0.85 O ATOM 0 H GLY A 12 -3.409 8.192 -4.481 1.00 0.47 H new ATOM 0 HA2 GLY A 12 -5.270 9.429 -4.070 1.00 0.55 H new ATOM 0 HA3 GLY A 12 -4.784 10.236 -5.548 1.00 0.55 H new ATOM 173 N SER A 13 -6.548 7.476 -5.786 1.00 0.59 N ATOM 174 CA SER A 13 -7.719 6.873 -6.398 1.00 0.69 C ATOM 175 C SER A 13 -8.979 7.279 -5.630 1.00 0.59 C ATOM 176 O SER A 13 -9.307 6.679 -4.607 1.00 0.60 O ATOM 177 CB SER A 13 -7.595 5.348 -6.444 1.00 0.87 C ATOM 178 OG SER A 13 -6.930 4.902 -7.622 1.00 1.35 O ATOM 0 H SER A 13 -5.909 6.815 -5.346 1.00 0.59 H new ATOM 0 HA SER A 13 -7.792 7.236 -7.423 1.00 0.69 H new ATOM 0 HB2 SER A 13 -7.049 5.002 -5.566 1.00 0.87 H new ATOM 0 HB3 SER A 13 -8.588 4.902 -6.398 1.00 0.87 H new ATOM 0 HG SER A 13 -6.869 3.924 -7.613 1.00 1.35 H new ATOM 184 N GLU A 14 -9.649 8.296 -6.151 1.00 0.57 N ATOM 185 CA GLU A 14 -10.866 8.789 -5.528 1.00 0.60 C ATOM 186 C GLU A 14 -12.091 8.354 -6.334 1.00 0.68 C ATOM 187 O GLU A 14 -12.161 8.589 -7.539 1.00 0.78 O ATOM 188 CB GLU A 14 -10.823 10.311 -5.373 1.00 0.75 C ATOM 189 CG GLU A 14 -9.531 10.756 -4.686 1.00 0.83 C ATOM 190 CD GLU A 14 -9.140 12.171 -5.118 1.00 1.08 C ATOM 191 OE1 GLU A 14 -9.217 12.499 -6.311 1.00 1.77 O ATOM 192 OE2 GLU A 14 -8.745 12.943 -4.162 1.00 1.94 O ATOM 0 H GLU A 14 -9.372 8.793 -6.998 1.00 0.57 H new ATOM 0 HA GLU A 14 -10.941 8.356 -4.531 1.00 0.60 H new ATOM 0 HB2 GLU A 14 -10.899 10.782 -6.353 1.00 0.75 H new ATOM 0 HB3 GLU A 14 -11.682 10.645 -4.791 1.00 0.75 H new ATOM 0 HG2 GLU A 14 -9.661 10.725 -3.604 1.00 0.83 H new ATOM 0 HG3 GLU A 14 -8.727 10.062 -4.931 1.00 0.83 H new ATOM 199 N GLY A 15 -13.026 7.726 -5.636 1.00 0.70 N ATOM 200 CA GLY A 15 -14.244 7.256 -6.272 1.00 0.87 C ATOM 201 C GLY A 15 -14.662 5.892 -5.717 1.00 0.69 C ATOM 202 O GLY A 15 -15.847 5.637 -5.515 1.00 0.88 O ATOM 0 H GLY A 15 -12.964 7.532 -4.637 1.00 0.70 H new ATOM 0 HA2 GLY A 15 -15.044 7.978 -6.112 1.00 0.87 H new ATOM 0 HA3 GLY A 15 -14.091 7.183 -7.349 1.00 0.87 H new ATOM 206 N ALA A 16 -13.662 5.052 -5.488 1.00 0.79 N ATOM 207 CA ALA A 16 -13.911 3.721 -4.961 1.00 1.00 C ATOM 208 C ALA A 16 -12.575 3.041 -4.655 1.00 1.32 C ATOM 209 O ALA A 16 -11.563 3.340 -5.287 1.00 1.91 O ATOM 210 CB ALA A 16 -14.755 2.925 -5.960 1.00 1.35 C ATOM 0 H ALA A 16 -12.680 5.267 -5.658 1.00 0.79 H new ATOM 0 HA ALA A 16 -14.475 3.776 -4.030 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -14.942 1.927 -5.564 1.00 1.35 H new ATOM 0 HB2 ALA A 16 -15.705 3.435 -6.121 1.00 1.35 H new ATOM 0 HB3 ALA A 16 -14.220 2.846 -6.907 1.00 1.35 H new ATOM 216 N ALA A 17 -12.615 2.139 -3.686 1.00 1.13 N ATOM 217 CA ALA A 17 -11.421 1.414 -3.289 1.00 1.46 C ATOM 218 C ALA A 17 -11.069 0.387 -4.367 1.00 1.32 C ATOM 219 O ALA A 17 -11.955 -0.256 -4.927 1.00 1.26 O ATOM 220 CB ALA A 17 -11.646 0.768 -1.920 1.00 1.86 C ATOM 0 H ALA A 17 -13.456 1.894 -3.164 1.00 1.13 H new ATOM 0 HA ALA A 17 -10.575 2.094 -3.193 1.00 1.46 H new ATOM 0 HB1 ALA A 17 -10.749 0.224 -1.623 1.00 1.86 H new ATOM 0 HB2 ALA A 17 -11.862 1.542 -1.183 1.00 1.86 H new ATOM 0 HB3 ALA A 17 -12.487 0.077 -1.977 1.00 1.86 H new ATOM 226 N PRO A 18 -9.741 0.263 -4.631 1.00 1.32 N ATOM 227 CA PRO A 18 -9.262 -0.675 -5.633 1.00 1.25 C ATOM 228 C PRO A 18 -9.328 -2.113 -5.113 1.00 1.22 C ATOM 229 O PRO A 18 -9.043 -2.368 -3.945 1.00 1.81 O ATOM 230 CB PRO A 18 -7.845 -0.223 -5.950 1.00 1.33 C ATOM 231 CG PRO A 18 -7.420 0.659 -4.787 1.00 1.44 C ATOM 232 CD PRO A 18 -8.664 1.009 -3.986 1.00 1.45 C ATOM 0 HA PRO A 18 -9.876 -0.678 -6.534 1.00 1.25 H new ATOM 0 HB2 PRO A 18 -7.177 -1.078 -6.057 1.00 1.33 H new ATOM 0 HB3 PRO A 18 -7.811 0.327 -6.890 1.00 1.33 H new ATOM 0 HG2 PRO A 18 -6.696 0.140 -4.159 1.00 1.44 H new ATOM 0 HG3 PRO A 18 -6.934 1.564 -5.152 1.00 1.44 H new ATOM 0 HD2 PRO A 18 -8.555 0.723 -2.940 1.00 1.45 H new ATOM 0 HD3 PRO A 18 -8.858 2.081 -4.005 1.00 1.45 H new ATOM 240 N ALA A 19 -9.707 -3.013 -6.009 1.00 0.75 N ATOM 241 CA ALA A 19 -9.814 -4.420 -5.656 1.00 0.74 C ATOM 242 C ALA A 19 -8.616 -4.817 -4.791 1.00 0.68 C ATOM 243 O ALA A 19 -8.785 -5.389 -3.716 1.00 0.66 O ATOM 244 CB ALA A 19 -9.918 -5.259 -6.930 1.00 0.89 C ATOM 0 H ALA A 19 -9.944 -2.796 -6.977 1.00 0.75 H new ATOM 0 HA ALA A 19 -10.716 -4.602 -5.072 1.00 0.74 H new ATOM 0 HB1 ALA A 19 -9.998 -6.313 -6.666 1.00 0.89 H new ATOM 0 HB2 ALA A 19 -10.801 -4.958 -7.493 1.00 0.89 H new ATOM 0 HB3 ALA A 19 -9.029 -5.105 -7.541 1.00 0.89 H new ATOM 250 N LYS A 20 -7.432 -4.498 -5.295 1.00 0.69 N ATOM 251 CA LYS A 20 -6.206 -4.815 -4.582 1.00 0.67 C ATOM 252 C LYS A 20 -5.102 -3.851 -5.020 1.00 0.67 C ATOM 253 O LYS A 20 -5.149 -3.310 -6.124 1.00 0.72 O ATOM 254 CB LYS A 20 -5.844 -6.290 -4.768 1.00 0.76 C ATOM 255 CG LYS A 20 -5.464 -6.582 -6.222 1.00 0.96 C ATOM 256 CD LYS A 20 -5.875 -8.000 -6.622 1.00 1.52 C ATOM 257 CE LYS A 20 -5.828 -8.178 -8.140 1.00 1.76 C ATOM 258 NZ LYS A 20 -6.916 -7.409 -8.785 1.00 2.40 N ATOM 0 H LYS A 20 -7.296 -4.024 -6.188 1.00 0.69 H new ATOM 0 HA LYS A 20 -6.343 -4.677 -3.509 1.00 0.67 H new ATOM 0 HB2 LYS A 20 -5.013 -6.550 -4.112 1.00 0.76 H new ATOM 0 HB3 LYS A 20 -6.688 -6.915 -4.476 1.00 0.76 H new ATOM 0 HG2 LYS A 20 -5.948 -5.860 -6.880 1.00 0.96 H new ATOM 0 HG3 LYS A 20 -4.389 -6.461 -6.352 1.00 0.96 H new ATOM 0 HD2 LYS A 20 -5.211 -8.722 -6.147 1.00 1.52 H new ATOM 0 HD3 LYS A 20 -6.882 -8.206 -6.259 1.00 1.52 H new ATOM 0 HE2 LYS A 20 -4.863 -7.845 -8.522 1.00 1.76 H new ATOM 0 HE3 LYS A 20 -5.922 -9.234 -8.392 1.00 1.76 H new ATOM 0 HZ1 LYS A 20 -7.091 -7.788 -9.738 1.00 2.40 H new ATOM 0 HZ2 LYS A 20 -7.783 -7.489 -8.216 1.00 2.40 H new ATOM 0 HZ3 LYS A 20 -6.640 -6.409 -8.855 1.00 2.40 H new ATOM 272 N ILE A 21 -4.137 -3.664 -4.133 1.00 0.65 N ATOM 273 CA ILE A 21 -3.024 -2.774 -4.414 1.00 0.65 C ATOM 274 C ILE A 21 -1.950 -3.537 -5.192 1.00 0.65 C ATOM 275 O ILE A 21 -1.772 -4.739 -4.995 1.00 0.55 O ATOM 276 CB ILE A 21 -2.509 -2.134 -3.123 1.00 0.66 C ATOM 277 CG1 ILE A 21 -3.280 -0.851 -2.802 1.00 0.67 C ATOM 278 CG2 ILE A 21 -1.000 -1.893 -3.193 1.00 0.66 C ATOM 279 CD1 ILE A 21 -4.015 -0.973 -1.466 1.00 0.76 C ATOM 0 H ILE A 21 -4.103 -4.114 -3.218 1.00 0.65 H new ATOM 0 HA ILE A 21 -3.349 -1.947 -5.045 1.00 0.65 H new ATOM 0 HB ILE A 21 -2.685 -2.830 -2.303 1.00 0.66 H new ATOM 0 HG12 ILE A 21 -2.591 -0.007 -2.766 1.00 0.67 H new ATOM 0 HG13 ILE A 21 -3.996 -0.644 -3.597 1.00 0.67 H new ATOM 0 HG21 ILE A 21 -0.661 -1.437 -2.263 1.00 0.66 H new ATOM 0 HG22 ILE A 21 -0.486 -2.843 -3.340 1.00 0.66 H new ATOM 0 HG23 ILE A 21 -0.776 -1.227 -4.026 1.00 0.66 H new ATOM 0 HD11 ILE A 21 -4.555 -0.048 -1.262 1.00 0.76 H new ATOM 0 HD12 ILE A 21 -4.721 -1.802 -1.513 1.00 0.76 H new ATOM 0 HD13 ILE A 21 -3.294 -1.156 -0.669 1.00 0.76 H new ATOM 291 N GLU A 22 -1.261 -2.809 -6.058 1.00 0.78 N ATOM 292 CA GLU A 22 -0.210 -3.402 -6.866 1.00 0.80 C ATOM 293 C GLU A 22 1.102 -2.638 -6.675 1.00 0.75 C ATOM 294 O GLU A 22 1.092 -1.454 -6.343 1.00 0.72 O ATOM 295 CB GLU A 22 -0.610 -3.445 -8.343 1.00 0.78 C ATOM 296 CG GLU A 22 -0.418 -4.847 -8.923 1.00 0.94 C ATOM 297 CD GLU A 22 -0.210 -4.789 -10.438 1.00 1.07 C ATOM 298 OE1 GLU A 22 0.385 -3.827 -10.946 1.00 1.85 O ATOM 299 OE2 GLU A 22 -0.690 -5.791 -11.093 1.00 1.43 O ATOM 0 H GLU A 22 -1.410 -1.813 -6.218 1.00 0.78 H new ATOM 0 HA GLU A 22 -0.061 -4.430 -6.535 1.00 0.80 H new ATOM 0 HB2 GLU A 22 -1.652 -3.143 -8.450 1.00 0.78 H new ATOM 0 HB3 GLU A 22 -0.011 -2.729 -8.906 1.00 0.78 H new ATOM 0 HG2 GLU A 22 0.441 -5.325 -8.452 1.00 0.94 H new ATOM 0 HG3 GLU A 22 -1.289 -5.461 -8.695 1.00 0.94 H new ATOM 306 N LEU A 23 2.200 -3.347 -6.894 1.00 0.78 N ATOM 307 CA LEU A 23 3.516 -2.749 -6.750 1.00 0.78 C ATOM 308 C LEU A 23 4.486 -3.424 -7.723 1.00 0.82 C ATOM 309 O LEU A 23 4.363 -4.616 -8.002 1.00 0.85 O ATOM 310 CB LEU A 23 3.973 -2.804 -5.291 1.00 0.85 C ATOM 311 CG LEU A 23 3.000 -2.223 -4.262 1.00 0.79 C ATOM 312 CD1 LEU A 23 3.271 -2.793 -2.869 1.00 0.93 C ATOM 313 CD2 LEU A 23 3.039 -0.693 -4.274 1.00 0.66 C ATOM 0 H LEU A 23 2.205 -4.329 -7.170 1.00 0.78 H new ATOM 0 HA LEU A 23 3.485 -1.691 -7.011 1.00 0.78 H new ATOM 0 HB2 LEU A 23 4.168 -3.844 -5.031 1.00 0.85 H new ATOM 0 HB3 LEU A 23 4.920 -2.272 -5.207 1.00 0.85 H new ATOM 0 HG LEU A 23 1.989 -2.521 -4.540 1.00 0.79 H new ATOM 0 HD11 LEU A 23 2.566 -2.364 -2.157 1.00 0.93 H new ATOM 0 HD12 LEU A 23 3.152 -3.876 -2.890 1.00 0.93 H new ATOM 0 HD13 LEU A 23 4.288 -2.546 -2.566 1.00 0.93 H new ATOM 0 HD21 LEU A 23 2.339 -0.305 -3.534 1.00 0.66 H new ATOM 0 HD22 LEU A 23 4.046 -0.353 -4.034 1.00 0.66 H new ATOM 0 HD23 LEU A 23 2.760 -0.330 -5.263 1.00 0.66 H new ATOM 325 N HIS A 24 5.429 -2.632 -8.213 1.00 0.83 N ATOM 326 CA HIS A 24 6.419 -3.137 -9.149 1.00 0.88 C ATOM 327 C HIS A 24 7.800 -2.594 -8.777 1.00 0.91 C ATOM 328 O HIS A 24 7.909 -1.588 -8.078 1.00 0.88 O ATOM 329 CB HIS A 24 6.021 -2.810 -10.590 1.00 0.88 C ATOM 330 CG HIS A 24 4.996 -3.752 -11.172 1.00 0.88 C ATOM 331 ND1 HIS A 24 5.340 -4.894 -11.875 1.00 1.00 N ATOM 332 CD2 HIS A 24 3.633 -3.711 -11.149 1.00 0.85 C ATOM 333 CE1 HIS A 24 4.227 -5.504 -12.254 1.00 0.97 C ATOM 334 NE2 HIS A 24 3.170 -4.770 -11.803 1.00 0.88 N ATOM 0 H HIS A 24 5.528 -1.644 -7.979 1.00 0.83 H new ATOM 0 HA HIS A 24 6.465 -4.224 -9.085 1.00 0.88 H new ATOM 0 HB2 HIS A 24 5.628 -1.794 -10.626 1.00 0.88 H new ATOM 0 HB3 HIS A 24 6.913 -2.829 -11.216 1.00 0.88 H new ATOM 0 HD2 HIS A 24 3.032 -2.947 -10.679 1.00 0.85 H new ATOM 0 HE1 HIS A 24 4.167 -6.421 -12.821 1.00 0.97 H new ATOM 0 HE2 HIS A 24 2.186 -4.997 -11.945 1.00 0.88 H new ATOM 342 N PHE A 25 8.822 -3.284 -9.261 1.00 1.03 N ATOM 343 CA PHE A 25 10.192 -2.884 -8.989 1.00 1.10 C ATOM 344 C PHE A 25 11.139 -3.394 -10.077 1.00 1.26 C ATOM 345 O PHE A 25 11.374 -4.596 -10.188 1.00 1.42 O ATOM 346 CB PHE A 25 10.584 -3.515 -7.651 1.00 1.10 C ATOM 347 CG PHE A 25 10.300 -2.629 -6.438 1.00 1.32 C ATOM 348 CD1 PHE A 25 9.059 -2.617 -5.881 1.00 1.45 C ATOM 349 CD2 PHE A 25 11.287 -1.853 -5.916 1.00 2.81 C ATOM 350 CE1 PHE A 25 8.794 -1.793 -4.754 1.00 1.55 C ATOM 351 CE2 PHE A 25 11.023 -1.030 -4.788 1.00 3.13 C ATOM 352 CZ PHE A 25 9.782 -1.018 -4.232 1.00 1.97 C ATOM 0 H PHE A 25 8.729 -4.118 -9.840 1.00 1.03 H new ATOM 0 HA PHE A 25 10.264 -1.797 -8.963 1.00 1.10 H new ATOM 0 HB2 PHE A 25 10.047 -4.456 -7.534 1.00 1.10 H new ATOM 0 HB3 PHE A 25 11.647 -3.755 -7.672 1.00 1.10 H new ATOM 0 HD1 PHE A 25 8.275 -3.234 -6.295 1.00 1.45 H new ATOM 0 HD2 PHE A 25 12.272 -1.862 -6.359 1.00 2.81 H new ATOM 0 HE1 PHE A 25 7.809 -1.782 -4.312 1.00 1.55 H new ATOM 0 HE2 PHE A 25 11.807 -0.415 -4.373 1.00 3.13 H new ATOM 0 HZ PHE A 25 9.581 -0.392 -3.375 1.00 1.97 H new ATOM 362 N SER A 26 11.657 -2.454 -10.854 1.00 1.35 N ATOM 363 CA SER A 26 12.573 -2.793 -11.930 1.00 1.54 C ATOM 364 C SER A 26 13.905 -3.271 -11.351 1.00 1.63 C ATOM 365 O SER A 26 14.771 -3.745 -12.085 1.00 1.82 O ATOM 366 CB SER A 26 12.797 -1.598 -12.859 1.00 1.75 C ATOM 367 OG SER A 26 11.613 -1.245 -13.569 1.00 2.59 O ATOM 0 H SER A 26 11.460 -1.458 -10.760 1.00 1.35 H new ATOM 0 HA SER A 26 12.129 -3.597 -12.517 1.00 1.54 H new ATOM 0 HB2 SER A 26 13.138 -0.743 -12.275 1.00 1.75 H new ATOM 0 HB3 SER A 26 13.589 -1.835 -13.570 1.00 1.75 H new ATOM 0 HG SER A 26 11.796 -0.477 -14.150 1.00 2.59 H new ATOM 499 N GLY A 35 7.278 -4.894 3.649 1.00 0.89 N ATOM 500 CA GLY A 35 5.850 -5.079 3.841 1.00 0.88 C ATOM 501 C GLY A 35 5.112 -3.740 3.779 1.00 0.94 C ATOM 502 O GLY A 35 5.738 -2.683 3.735 1.00 1.36 O ATOM 0 HA2 GLY A 35 5.460 -5.749 3.075 1.00 0.88 H new ATOM 0 HA3 GLY A 35 5.667 -5.555 4.804 1.00 0.88 H new ATOM 506 N ALA A 36 3.789 -3.830 3.778 1.00 0.64 N ATOM 507 CA ALA A 36 2.959 -2.640 3.723 1.00 0.70 C ATOM 508 C ALA A 36 1.931 -2.687 4.855 1.00 0.75 C ATOM 509 O ALA A 36 1.834 -3.683 5.570 1.00 0.91 O ATOM 510 CB ALA A 36 2.303 -2.539 2.344 1.00 0.80 C ATOM 0 H ALA A 36 3.273 -4.709 3.814 1.00 0.64 H new ATOM 0 HA ALA A 36 3.563 -1.744 3.864 1.00 0.70 H new ATOM 0 HB1 ALA A 36 1.680 -1.646 2.302 1.00 0.80 H new ATOM 0 HB2 ALA A 36 3.075 -2.479 1.577 1.00 0.80 H new ATOM 0 HB3 ALA A 36 1.686 -3.420 2.169 1.00 0.80 H new ATOM 516 N LYS A 37 1.188 -1.597 4.983 1.00 0.64 N ATOM 517 CA LYS A 37 0.171 -1.501 6.016 1.00 0.69 C ATOM 518 C LYS A 37 -0.904 -0.505 5.576 1.00 0.59 C ATOM 519 O LYS A 37 -0.598 0.639 5.247 1.00 0.50 O ATOM 520 CB LYS A 37 0.808 -1.162 7.365 1.00 0.77 C ATOM 521 CG LYS A 37 0.744 -2.359 8.318 1.00 1.07 C ATOM 522 CD LYS A 37 2.039 -2.489 9.121 1.00 1.63 C ATOM 523 CE LYS A 37 1.963 -3.666 10.097 1.00 1.93 C ATOM 524 NZ LYS A 37 3.123 -4.568 9.912 1.00 3.05 N ATOM 0 H LYS A 37 1.270 -0.773 4.388 1.00 0.64 H new ATOM 0 HA LYS A 37 -0.323 -2.463 6.155 1.00 0.69 H new ATOM 0 HB2 LYS A 37 1.846 -0.866 7.217 1.00 0.77 H new ATOM 0 HB3 LYS A 37 0.294 -0.310 7.810 1.00 0.77 H new ATOM 0 HG2 LYS A 37 -0.100 -2.242 8.998 1.00 1.07 H new ATOM 0 HG3 LYS A 37 0.571 -3.273 7.749 1.00 1.07 H new ATOM 0 HD2 LYS A 37 2.880 -2.629 8.442 1.00 1.63 H new ATOM 0 HD3 LYS A 37 2.224 -1.567 9.672 1.00 1.63 H new ATOM 0 HE2 LYS A 37 1.943 -3.296 11.122 1.00 1.93 H new ATOM 0 HE3 LYS A 37 1.037 -4.218 9.939 1.00 1.93 H new ATOM 0 HZ1 LYS A 37 3.056 -5.361 10.581 1.00 3.05 H new ATOM 0 HZ2 LYS A 37 3.125 -4.935 8.939 1.00 3.05 H new ATOM 0 HZ3 LYS A 37 4.003 -4.042 10.085 1.00 3.05 H new ATOM 538 N LEU A 38 -2.142 -0.978 5.585 1.00 0.67 N ATOM 539 CA LEU A 38 -3.265 -0.143 5.191 1.00 0.64 C ATOM 540 C LEU A 38 -3.866 0.515 6.434 1.00 0.59 C ATOM 541 O LEU A 38 -3.956 -0.111 7.491 1.00 0.72 O ATOM 542 CB LEU A 38 -4.274 -0.953 4.375 1.00 0.80 C ATOM 543 CG LEU A 38 -5.616 -0.272 4.100 1.00 0.81 C ATOM 544 CD1 LEU A 38 -5.414 1.083 3.416 1.00 0.78 C ATOM 545 CD2 LEU A 38 -6.541 -1.187 3.296 1.00 1.15 C ATOM 0 H LEU A 38 -2.392 -1.928 5.859 1.00 0.67 H new ATOM 0 HA LEU A 38 -2.931 0.661 4.535 1.00 0.64 H new ATOM 0 HB2 LEU A 38 -3.816 -1.209 3.419 1.00 0.80 H new ATOM 0 HB3 LEU A 38 -4.465 -1.890 4.898 1.00 0.80 H new ATOM 0 HG LEU A 38 -6.104 -0.081 5.056 1.00 0.81 H new ATOM 0 HD11 LEU A 38 -6.384 1.546 3.232 1.00 0.78 H new ATOM 0 HD12 LEU A 38 -4.819 1.731 4.060 1.00 0.78 H new ATOM 0 HD13 LEU A 38 -4.895 0.938 2.468 1.00 0.78 H new ATOM 0 HD21 LEU A 38 -7.488 -0.678 3.114 1.00 1.15 H new ATOM 0 HD22 LEU A 38 -6.072 -1.432 2.343 1.00 1.15 H new ATOM 0 HD23 LEU A 38 -6.723 -2.104 3.857 1.00 1.15 H new ATOM 557 N VAL A 39 -4.263 1.768 6.269 1.00 0.56 N ATOM 558 CA VAL A 39 -4.854 2.517 7.365 1.00 0.56 C ATOM 559 C VAL A 39 -5.992 3.386 6.826 1.00 0.54 C ATOM 560 O VAL A 39 -5.909 3.908 5.716 1.00 0.66 O ATOM 561 CB VAL A 39 -3.773 3.326 8.087 1.00 0.60 C ATOM 562 CG1 VAL A 39 -2.532 2.471 8.351 1.00 0.60 C ATOM 563 CG2 VAL A 39 -3.413 4.586 7.298 1.00 0.69 C ATOM 0 H VAL A 39 -4.187 2.284 5.392 1.00 0.56 H new ATOM 0 HA VAL A 39 -5.283 1.841 8.104 1.00 0.56 H new ATOM 0 HB VAL A 39 -4.176 3.638 9.051 1.00 0.60 H new ATOM 0 HG11 VAL A 39 -1.780 3.070 8.865 1.00 0.60 H new ATOM 0 HG12 VAL A 39 -2.803 1.618 8.973 1.00 0.60 H new ATOM 0 HG13 VAL A 39 -2.127 2.115 7.404 1.00 0.60 H new ATOM 0 HG21 VAL A 39 -2.643 5.143 7.833 1.00 0.69 H new ATOM 0 HG22 VAL A 39 -3.040 4.304 6.313 1.00 0.69 H new ATOM 0 HG23 VAL A 39 -4.299 5.210 7.185 1.00 0.69 H new ATOM 573 N MET A 40 -7.030 3.515 7.640 1.00 0.51 N ATOM 574 CA MET A 40 -8.184 4.312 7.260 1.00 0.50 C ATOM 575 C MET A 40 -8.189 5.655 7.994 1.00 0.59 C ATOM 576 O MET A 40 -8.620 5.735 9.143 1.00 0.65 O ATOM 577 CB MET A 40 -9.466 3.544 7.591 1.00 0.53 C ATOM 578 CG MET A 40 -10.697 4.440 7.437 1.00 0.57 C ATOM 579 SD MET A 40 -11.555 4.571 8.996 1.00 0.90 S ATOM 580 CE MET A 40 -13.234 4.321 8.447 1.00 1.81 C ATOM 0 H MET A 40 -7.096 3.081 8.561 1.00 0.51 H new ATOM 0 HA MET A 40 -8.132 4.505 6.189 1.00 0.50 H new ATOM 0 HB2 MET A 40 -9.556 2.680 6.933 1.00 0.53 H new ATOM 0 HB3 MET A 40 -9.414 3.164 8.611 1.00 0.53 H new ATOM 0 HG2 MET A 40 -10.396 5.430 7.094 1.00 0.57 H new ATOM 0 HG3 MET A 40 -11.364 4.029 6.679 1.00 0.57 H new ATOM 0 HE1 MET A 40 -13.908 4.372 9.302 1.00 1.81 H new ATOM 0 HE2 MET A 40 -13.501 5.096 7.728 1.00 1.81 H new ATOM 0 HE3 MET A 40 -13.320 3.342 7.975 1.00 1.81 H new ATOM 590 N THR A 41 -7.705 6.674 7.300 1.00 0.61 N ATOM 591 CA THR A 41 -7.649 8.008 7.871 1.00 0.72 C ATOM 592 C THR A 41 -8.687 8.916 7.211 1.00 0.78 C ATOM 593 O THR A 41 -8.339 9.938 6.619 1.00 0.88 O ATOM 594 CB THR A 41 -6.214 8.523 7.731 1.00 0.80 C ATOM 595 OG1 THR A 41 -6.303 9.900 8.088 1.00 0.94 O ATOM 596 CG2 THR A 41 -5.741 8.545 6.276 1.00 0.85 C ATOM 0 H THR A 41 -7.348 6.602 6.347 1.00 0.61 H new ATOM 0 HA THR A 41 -7.903 7.995 8.931 1.00 0.72 H new ATOM 0 HB THR A 41 -5.544 7.898 8.322 1.00 0.80 H new ATOM 0 HG1 THR A 41 -6.799 10.386 7.396 1.00 0.94 H new ATOM 0 HG21 THR A 41 -4.718 8.918 6.232 1.00 0.85 H new ATOM 0 HG22 THR A 41 -5.777 7.536 5.866 1.00 0.85 H new ATOM 0 HG23 THR A 41 -6.391 9.197 5.692 1.00 0.85 H new ATOM 604 N ALA A 42 -9.943 8.511 7.332 1.00 0.77 N ATOM 605 CA ALA A 42 -11.035 9.276 6.753 1.00 0.87 C ATOM 606 C ALA A 42 -11.356 10.465 7.661 1.00 1.40 C ATOM 607 O ALA A 42 -11.484 10.308 8.874 1.00 2.99 O ATOM 608 CB ALA A 42 -12.244 8.361 6.542 1.00 1.13 C ATOM 0 H ALA A 42 -10.229 7.663 7.822 1.00 0.77 H new ATOM 0 HA ALA A 42 -10.751 9.672 5.778 1.00 0.87 H new ATOM 0 HB1 ALA A 42 -13.063 8.935 6.108 1.00 1.13 H new ATOM 0 HB2 ALA A 42 -11.972 7.549 5.868 1.00 1.13 H new ATOM 0 HB3 ALA A 42 -12.559 7.947 7.500 1.00 1.13 H new ATOM 726 N MET A 51 -6.564 4.877 11.185 1.00 0.93 N ATOM 727 CA MET A 51 -7.063 3.657 11.797 1.00 1.03 C ATOM 728 C MET A 51 -6.535 2.422 11.068 1.00 0.88 C ATOM 729 O MET A 51 -7.097 2.006 10.055 1.00 1.14 O ATOM 730 CB MET A 51 -8.593 3.657 11.762 1.00 1.18 C ATOM 731 CG MET A 51 -9.161 4.793 12.614 1.00 1.88 C ATOM 732 SD MET A 51 -9.953 4.128 14.069 1.00 1.92 S ATOM 733 CE MET A 51 -11.440 5.115 14.091 1.00 3.33 C ATOM 0 HA MET A 51 -6.715 3.622 12.829 1.00 1.03 H new ATOM 0 HB2 MET A 51 -8.937 3.763 10.733 1.00 1.18 H new ATOM 0 HB3 MET A 51 -8.969 2.701 12.127 1.00 1.18 H new ATOM 0 HG2 MET A 51 -8.362 5.475 12.905 1.00 1.88 H new ATOM 0 HG3 MET A 51 -9.878 5.372 12.032 1.00 1.88 H new ATOM 0 HE1 MET A 51 -12.055 4.827 14.944 1.00 3.33 H new ATOM 0 HE2 MET A 51 -11.176 6.169 14.173 1.00 3.33 H new ATOM 0 HE3 MET A 51 -11.999 4.952 13.169 1.00 3.33 H new ATOM 743 N ALA A 52 -5.459 1.868 11.610 1.00 0.88 N ATOM 744 CA ALA A 52 -4.848 0.687 11.022 1.00 0.87 C ATOM 745 C ALA A 52 -5.936 -0.343 10.712 1.00 0.82 C ATOM 746 O ALA A 52 -6.855 -0.539 11.506 1.00 0.85 O ATOM 747 CB ALA A 52 -3.780 0.140 11.970 1.00 1.16 C ATOM 0 H ALA A 52 -4.995 2.215 12.449 1.00 0.88 H new ATOM 0 HA ALA A 52 -4.353 0.937 10.083 1.00 0.87 H new ATOM 0 HB1 ALA A 52 -3.322 -0.745 11.530 1.00 1.16 H new ATOM 0 HB2 ALA A 52 -3.016 0.900 12.135 1.00 1.16 H new ATOM 0 HB3 ALA A 52 -4.240 -0.125 12.922 1.00 1.16 H new ATOM 753 N VAL A 53 -5.795 -0.976 9.556 1.00 0.80 N ATOM 754 CA VAL A 53 -6.754 -1.981 9.132 1.00 0.85 C ATOM 755 C VAL A 53 -6.037 -3.322 8.955 1.00 0.90 C ATOM 756 O VAL A 53 -4.812 -3.391 9.044 1.00 1.22 O ATOM 757 CB VAL A 53 -7.473 -1.517 7.864 1.00 0.86 C ATOM 758 CG1 VAL A 53 -6.665 -1.872 6.615 1.00 0.80 C ATOM 759 CG2 VAL A 53 -8.885 -2.103 7.788 1.00 1.02 C ATOM 0 H VAL A 53 -5.031 -0.812 8.900 1.00 0.80 H new ATOM 0 HA VAL A 53 -7.522 -2.120 9.893 1.00 0.85 H new ATOM 0 HB VAL A 53 -7.563 -0.432 7.908 1.00 0.86 H new ATOM 0 HG11 VAL A 53 -7.198 -1.531 5.728 1.00 0.80 H new ATOM 0 HG12 VAL A 53 -5.691 -1.386 6.662 1.00 0.80 H new ATOM 0 HG13 VAL A 53 -6.529 -2.952 6.564 1.00 0.80 H new ATOM 0 HG21 VAL A 53 -9.374 -1.757 6.877 1.00 1.02 H new ATOM 0 HG22 VAL A 53 -8.827 -3.191 7.778 1.00 1.02 H new ATOM 0 HG23 VAL A 53 -9.461 -1.778 8.655 1.00 1.02 H new ATOM 769 N LYS A 54 -6.831 -4.353 8.709 1.00 0.73 N ATOM 770 CA LYS A 54 -6.287 -5.688 8.520 1.00 0.85 C ATOM 771 C LYS A 54 -6.175 -5.980 7.022 1.00 0.79 C ATOM 772 O LYS A 54 -7.152 -5.849 6.286 1.00 0.98 O ATOM 773 CB LYS A 54 -7.117 -6.718 9.288 1.00 1.03 C ATOM 774 CG LYS A 54 -7.022 -8.097 8.632 1.00 2.29 C ATOM 775 CD LYS A 54 -7.114 -9.210 9.677 1.00 3.15 C ATOM 776 CE LYS A 54 -7.131 -10.588 9.012 1.00 4.55 C ATOM 777 NZ LYS A 54 -5.940 -11.371 9.414 1.00 5.82 N ATOM 0 H LYS A 54 -7.847 -4.292 8.636 1.00 0.73 H new ATOM 0 HA LYS A 54 -5.281 -5.752 8.934 1.00 0.85 H new ATOM 0 HB2 LYS A 54 -6.767 -6.777 10.319 1.00 1.03 H new ATOM 0 HB3 LYS A 54 -8.159 -6.399 9.322 1.00 1.03 H new ATOM 0 HG2 LYS A 54 -7.823 -8.212 7.902 1.00 2.29 H new ATOM 0 HG3 LYS A 54 -6.081 -8.181 8.088 1.00 2.29 H new ATOM 0 HD2 LYS A 54 -6.267 -9.143 10.360 1.00 3.15 H new ATOM 0 HD3 LYS A 54 -8.017 -9.079 10.274 1.00 3.15 H new ATOM 0 HE2 LYS A 54 -8.038 -11.123 9.294 1.00 4.55 H new ATOM 0 HE3 LYS A 54 -7.151 -10.475 7.928 1.00 4.55 H new ATOM 0 HZ1 LYS A 54 -5.966 -12.304 8.954 1.00 5.82 H new ATOM 0 HZ2 LYS A 54 -5.078 -10.866 9.124 1.00 5.82 H new ATOM 0 HZ3 LYS A 54 -5.938 -11.494 10.447 1.00 5.82 H new ATOM 791 N ALA A 55 -4.975 -6.370 6.616 1.00 0.80 N ATOM 792 CA ALA A 55 -4.724 -6.682 5.219 1.00 0.74 C ATOM 793 C ALA A 55 -3.562 -7.673 5.125 1.00 0.73 C ATOM 794 O ALA A 55 -2.930 -7.993 6.131 1.00 0.79 O ATOM 795 CB ALA A 55 -4.453 -5.389 4.448 1.00 0.71 C ATOM 0 H ALA A 55 -4.167 -6.477 7.229 1.00 0.80 H new ATOM 0 HA ALA A 55 -5.597 -7.153 4.767 1.00 0.74 H new ATOM 0 HB1 ALA A 55 -4.265 -5.623 3.400 1.00 0.71 H new ATOM 0 HB2 ALA A 55 -5.320 -4.732 4.523 1.00 0.71 H new ATOM 0 HB3 ALA A 55 -3.581 -4.889 4.871 1.00 0.71 H new ATOM 801 N ALA A 56 -3.314 -8.129 3.905 1.00 0.69 N ATOM 802 CA ALA A 56 -2.238 -9.077 3.666 1.00 0.71 C ATOM 803 C ALA A 56 -1.502 -8.691 2.382 1.00 0.65 C ATOM 804 O ALA A 56 -2.093 -8.111 1.472 1.00 0.66 O ATOM 805 CB ALA A 56 -2.810 -10.494 3.606 1.00 0.78 C ATOM 0 H ALA A 56 -3.839 -7.860 3.073 1.00 0.69 H new ATOM 0 HA ALA A 56 -1.515 -9.052 4.482 1.00 0.71 H new ATOM 0 HB1 ALA A 56 -2.003 -11.205 3.427 1.00 0.78 H new ATOM 0 HB2 ALA A 56 -3.298 -10.730 4.552 1.00 0.78 H new ATOM 0 HB3 ALA A 56 -3.537 -10.559 2.797 1.00 0.78 H new ATOM 811 N VAL A 57 -0.221 -9.028 2.349 1.00 0.68 N ATOM 812 CA VAL A 57 0.604 -8.724 1.191 1.00 0.64 C ATOM 813 C VAL A 57 0.973 -10.026 0.478 1.00 0.66 C ATOM 814 O VAL A 57 1.393 -10.990 1.115 1.00 0.67 O ATOM 815 CB VAL A 57 1.825 -7.908 1.619 1.00 0.69 C ATOM 816 CG1 VAL A 57 1.422 -6.762 2.548 1.00 1.55 C ATOM 817 CG2 VAL A 57 2.879 -8.802 2.275 1.00 2.04 C ATOM 0 H VAL A 57 0.266 -9.509 3.105 1.00 0.68 H new ATOM 0 HA VAL A 57 0.053 -8.109 0.479 1.00 0.64 H new ATOM 0 HB VAL A 57 2.267 -7.472 0.723 1.00 0.69 H new ATOM 0 HG11 VAL A 57 2.309 -6.199 2.837 1.00 1.55 H new ATOM 0 HG12 VAL A 57 0.725 -6.102 2.031 1.00 1.55 H new ATOM 0 HG13 VAL A 57 0.944 -7.167 3.440 1.00 1.55 H new ATOM 0 HG21 VAL A 57 3.737 -8.197 2.570 1.00 2.04 H new ATOM 0 HG22 VAL A 57 2.452 -9.281 3.156 1.00 2.04 H new ATOM 0 HG23 VAL A 57 3.200 -9.566 1.567 1.00 2.04 H new ATOM 827 N SER A 58 0.804 -10.012 -0.836 1.00 0.72 N ATOM 828 CA SER A 58 1.116 -11.179 -1.643 1.00 0.77 C ATOM 829 C SER A 58 1.598 -10.745 -3.029 1.00 0.65 C ATOM 830 O SER A 58 1.021 -9.844 -3.637 1.00 0.87 O ATOM 831 CB SER A 58 -0.099 -12.101 -1.770 1.00 0.92 C ATOM 832 OG SER A 58 -0.767 -12.278 -0.523 1.00 1.09 O ATOM 0 H SER A 58 0.455 -9.211 -1.362 1.00 0.72 H new ATOM 0 HA SER A 58 1.911 -11.735 -1.146 1.00 0.77 H new ATOM 0 HB2 SER A 58 -0.795 -11.685 -2.499 1.00 0.92 H new ATOM 0 HB3 SER A 58 0.220 -13.071 -2.151 1.00 0.92 H new ATOM 0 HG SER A 58 -1.537 -12.871 -0.646 1.00 1.09 H new ATOM 838 N GLY A 59 2.651 -11.405 -3.487 1.00 0.83 N ATOM 839 CA GLY A 59 3.218 -11.098 -4.789 1.00 0.76 C ATOM 840 C GLY A 59 2.367 -11.694 -5.912 1.00 0.81 C ATOM 841 O GLY A 59 1.504 -12.534 -5.662 1.00 0.95 O ATOM 0 H GLY A 59 3.127 -12.151 -2.980 1.00 0.83 H new ATOM 0 HA2 GLY A 59 3.286 -10.017 -4.914 1.00 0.76 H new ATOM 0 HA3 GLY A 59 4.233 -11.491 -4.849 1.00 0.76 H new ATOM 885 N LYS A 64 9.210 -9.612 -7.711 1.00 0.96 N ATOM 886 CA LYS A 64 9.447 -8.196 -7.935 1.00 0.95 C ATOM 887 C LYS A 64 8.105 -7.462 -7.993 1.00 0.90 C ATOM 888 O LYS A 64 8.050 -6.246 -7.813 1.00 0.95 O ATOM 889 CB LYS A 64 10.315 -7.988 -9.178 1.00 1.06 C ATOM 890 CG LYS A 64 9.627 -8.541 -10.427 1.00 1.07 C ATOM 891 CD LYS A 64 10.232 -7.941 -11.697 1.00 1.50 C ATOM 892 CE LYS A 64 9.556 -6.616 -12.053 1.00 2.94 C ATOM 893 NZ LYS A 64 10.325 -5.907 -13.101 1.00 3.59 N ATOM 0 HA LYS A 64 10.010 -7.768 -7.106 1.00 0.95 H new ATOM 0 HB2 LYS A 64 10.517 -6.925 -9.311 1.00 1.06 H new ATOM 0 HB3 LYS A 64 11.277 -8.481 -9.040 1.00 1.06 H new ATOM 0 HG2 LYS A 64 9.726 -9.626 -10.451 1.00 1.07 H new ATOM 0 HG3 LYS A 64 8.561 -8.319 -10.388 1.00 1.07 H new ATOM 0 HD2 LYS A 64 11.301 -7.781 -11.555 1.00 1.50 H new ATOM 0 HD3 LYS A 64 10.122 -8.643 -12.523 1.00 1.50 H new ATOM 0 HE2 LYS A 64 8.540 -6.801 -12.402 1.00 2.94 H new ATOM 0 HE3 LYS A 64 9.479 -5.990 -11.164 1.00 2.94 H new ATOM 0 HZ1 LYS A 64 9.852 -5.010 -13.331 1.00 3.59 H new ATOM 0 HZ2 LYS A 64 11.286 -5.713 -12.755 1.00 3.59 H new ATOM 0 HZ3 LYS A 64 10.377 -6.499 -13.954 1.00 3.59 H new ATOM 907 N THR A 65 7.057 -8.232 -8.246 1.00 0.87 N ATOM 908 CA THR A 65 5.719 -7.669 -8.330 1.00 0.86 C ATOM 909 C THR A 65 4.922 -8.000 -7.066 1.00 0.74 C ATOM 910 O THR A 65 4.667 -9.169 -6.777 1.00 0.72 O ATOM 911 CB THR A 65 5.068 -8.189 -9.613 1.00 1.00 C ATOM 912 OG1 THR A 65 5.706 -7.449 -10.650 1.00 1.09 O ATOM 913 CG2 THR A 65 3.595 -7.791 -9.724 1.00 1.11 C ATOM 0 H THR A 65 7.106 -9.240 -8.395 1.00 0.87 H new ATOM 0 HA THR A 65 5.749 -6.581 -8.382 1.00 0.86 H new ATOM 0 HB THR A 65 5.155 -9.275 -9.650 1.00 1.00 H new ATOM 0 HG1 THR A 65 5.465 -7.830 -11.520 1.00 1.09 H new ATOM 0 HG21 THR A 65 3.181 -8.185 -10.652 1.00 1.11 H new ATOM 0 HG22 THR A 65 3.043 -8.200 -8.878 1.00 1.11 H new ATOM 0 HG23 THR A 65 3.511 -6.704 -9.721 1.00 1.11 H new ATOM 921 N MET A 66 4.549 -6.951 -6.349 1.00 0.79 N ATOM 922 CA MET A 66 3.785 -7.115 -5.124 1.00 0.71 C ATOM 923 C MET A 66 2.304 -6.810 -5.356 1.00 0.62 C ATOM 924 O MET A 66 1.954 -6.081 -6.283 1.00 0.58 O ATOM 925 CB MET A 66 4.336 -6.178 -4.049 1.00 0.67 C ATOM 926 CG MET A 66 4.576 -6.927 -2.736 1.00 0.68 C ATOM 927 SD MET A 66 5.731 -8.263 -2.998 1.00 1.18 S ATOM 928 CE MET A 66 7.050 -7.376 -3.811 1.00 1.14 C ATOM 0 H MET A 66 4.762 -5.984 -6.593 1.00 0.79 H new ATOM 0 HA MET A 66 3.877 -8.151 -4.798 1.00 0.71 H new ATOM 0 HB2 MET A 66 5.270 -5.733 -4.394 1.00 0.67 H new ATOM 0 HB3 MET A 66 3.636 -5.360 -3.882 1.00 0.67 H new ATOM 0 HG2 MET A 66 4.965 -6.242 -1.983 1.00 0.68 H new ATOM 0 HG3 MET A 66 3.634 -7.320 -2.354 1.00 0.68 H new ATOM 0 HE1 MET A 66 7.995 -7.892 -3.641 1.00 1.14 H new ATOM 0 HE2 MET A 66 6.851 -7.328 -4.882 1.00 1.14 H new ATOM 0 HE3 MET A 66 7.111 -6.365 -3.408 1.00 1.14 H new ATOM 938 N VAL A 67 1.473 -7.385 -4.499 1.00 0.64 N ATOM 939 CA VAL A 67 0.038 -7.183 -4.599 1.00 0.60 C ATOM 940 C VAL A 67 -0.580 -7.240 -3.200 1.00 0.61 C ATOM 941 O VAL A 67 -0.626 -8.303 -2.580 1.00 0.60 O ATOM 942 CB VAL A 67 -0.568 -8.206 -5.561 1.00 0.68 C ATOM 943 CG1 VAL A 67 -2.019 -7.852 -5.896 1.00 1.45 C ATOM 944 CG2 VAL A 67 0.273 -8.328 -6.833 1.00 1.73 C ATOM 0 H VAL A 67 1.766 -7.991 -3.732 1.00 0.64 H new ATOM 0 HA VAL A 67 -0.181 -6.198 -5.011 1.00 0.60 H new ATOM 0 HB VAL A 67 -0.566 -9.176 -5.063 1.00 0.68 H new ATOM 0 HG11 VAL A 67 -2.426 -8.595 -6.582 1.00 1.45 H new ATOM 0 HG12 VAL A 67 -2.611 -7.840 -4.981 1.00 1.45 H new ATOM 0 HG13 VAL A 67 -2.055 -6.868 -6.364 1.00 1.45 H new ATOM 0 HG21 VAL A 67 -0.180 -9.062 -7.500 1.00 1.73 H new ATOM 0 HG22 VAL A 67 0.317 -7.361 -7.334 1.00 1.73 H new ATOM 0 HG23 VAL A 67 1.282 -8.648 -6.573 1.00 1.73 H new ATOM 954 N ILE A 68 -1.040 -6.084 -2.743 1.00 0.66 N ATOM 955 CA ILE A 68 -1.652 -5.990 -1.429 1.00 0.68 C ATOM 956 C ILE A 68 -3.143 -6.313 -1.541 1.00 0.68 C ATOM 957 O ILE A 68 -3.850 -5.725 -2.359 1.00 0.68 O ATOM 958 CB ILE A 68 -1.365 -4.625 -0.801 1.00 0.71 C ATOM 959 CG1 ILE A 68 -0.105 -4.673 0.065 1.00 0.76 C ATOM 960 CG2 ILE A 68 -2.577 -4.113 -0.021 1.00 0.81 C ATOM 961 CD1 ILE A 68 1.157 -4.646 -0.799 1.00 0.71 C ATOM 0 H ILE A 68 -1.001 -5.205 -3.259 1.00 0.66 H new ATOM 0 HA ILE A 68 -1.216 -6.725 -0.753 1.00 0.68 H new ATOM 0 HB ILE A 68 -1.176 -3.914 -1.605 1.00 0.71 H new ATOM 0 HG12 ILE A 68 -0.098 -3.826 0.751 1.00 0.76 H new ATOM 0 HG13 ILE A 68 -0.113 -5.576 0.675 1.00 0.76 H new ATOM 0 HG21 ILE A 68 -2.345 -3.141 0.415 1.00 0.81 H new ATOM 0 HG22 ILE A 68 -3.428 -4.015 -0.695 1.00 0.81 H new ATOM 0 HG23 ILE A 68 -2.822 -4.818 0.774 1.00 0.81 H new ATOM 0 HD11 ILE A 68 2.038 -4.681 -0.158 1.00 0.71 H new ATOM 0 HD12 ILE A 68 1.159 -5.508 -1.466 1.00 0.71 H new ATOM 0 HD13 ILE A 68 1.174 -3.730 -1.389 1.00 0.71 H new ATOM 973 N THR A 69 -3.578 -7.247 -0.708 1.00 0.70 N ATOM 974 CA THR A 69 -4.972 -7.657 -0.705 1.00 0.71 C ATOM 975 C THR A 69 -5.524 -7.656 0.723 1.00 0.72 C ATOM 976 O THR A 69 -5.154 -8.500 1.536 1.00 0.79 O ATOM 977 CB THR A 69 -5.067 -9.020 -1.391 1.00 0.75 C ATOM 978 OG1 THR A 69 -5.697 -8.739 -2.637 1.00 0.78 O ATOM 979 CG2 THR A 69 -6.043 -9.965 -0.685 1.00 0.76 C ATOM 0 H THR A 69 -2.990 -7.732 -0.030 1.00 0.70 H new ATOM 0 HA THR A 69 -5.592 -6.954 -1.262 1.00 0.71 H new ATOM 0 HB THR A 69 -4.079 -9.478 -1.425 1.00 0.75 H new ATOM 0 HG1 THR A 69 -5.796 -9.569 -3.148 1.00 0.78 H new ATOM 0 HG21 THR A 69 -6.073 -10.918 -1.213 1.00 0.76 H new ATOM 0 HG22 THR A 69 -5.713 -10.128 0.341 1.00 0.76 H new ATOM 0 HG23 THR A 69 -7.039 -9.522 -0.680 1.00 0.76 H new ATOM 987 N PRO A 70 -6.423 -6.670 0.990 1.00 0.66 N ATOM 988 CA PRO A 70 -7.029 -6.547 2.305 1.00 0.67 C ATOM 989 C PRO A 70 -8.094 -7.624 2.521 1.00 0.73 C ATOM 990 O PRO A 70 -8.900 -7.893 1.630 1.00 0.76 O ATOM 991 CB PRO A 70 -7.595 -5.136 2.347 1.00 0.64 C ATOM 992 CG PRO A 70 -7.695 -4.684 0.898 1.00 0.64 C ATOM 993 CD PRO A 70 -6.884 -5.651 0.051 1.00 0.63 C ATOM 0 HA PRO A 70 -6.314 -6.700 3.113 1.00 0.67 H new ATOM 0 HB2 PRO A 70 -8.572 -5.121 2.829 1.00 0.64 H new ATOM 0 HB3 PRO A 70 -6.947 -4.472 2.920 1.00 0.64 H new ATOM 0 HG2 PRO A 70 -8.735 -4.672 0.573 1.00 0.64 H new ATOM 0 HG3 PRO A 70 -7.315 -3.668 0.788 1.00 0.64 H new ATOM 0 HD2 PRO A 70 -7.491 -6.089 -0.741 1.00 0.63 H new ATOM 0 HD3 PRO A 70 -6.045 -5.148 -0.431 1.00 0.63 H new ATOM 1001 N ALA A 71 -8.063 -8.212 3.707 1.00 0.77 N ATOM 1002 CA ALA A 71 -9.015 -9.254 4.051 1.00 0.85 C ATOM 1003 C ALA A 71 -10.408 -8.639 4.196 1.00 0.83 C ATOM 1004 O ALA A 71 -11.407 -9.265 3.842 1.00 0.90 O ATOM 1005 CB ALA A 71 -8.556 -9.966 5.325 1.00 0.92 C ATOM 0 H ALA A 71 -7.393 -7.987 4.443 1.00 0.77 H new ATOM 0 HA ALA A 71 -9.066 -10.003 3.260 1.00 0.85 H new ATOM 0 HB1 ALA A 71 -9.271 -10.748 5.583 1.00 0.92 H new ATOM 0 HB2 ALA A 71 -7.575 -10.411 5.160 1.00 0.92 H new ATOM 0 HB3 ALA A 71 -8.495 -9.247 6.142 1.00 0.92 H new ATOM 1011 N SER A 72 -10.431 -7.421 4.716 1.00 0.81 N ATOM 1012 CA SER A 72 -11.684 -6.714 4.913 1.00 0.81 C ATOM 1013 C SER A 72 -11.975 -5.820 3.705 1.00 0.75 C ATOM 1014 O SER A 72 -11.055 -5.369 3.026 1.00 0.70 O ATOM 1015 CB SER A 72 -11.652 -5.880 6.195 1.00 0.81 C ATOM 1016 OG SER A 72 -12.661 -6.282 7.119 1.00 1.05 O ATOM 0 H SER A 72 -9.601 -6.905 5.007 1.00 0.81 H new ATOM 0 HA SER A 72 -12.480 -7.451 5.013 1.00 0.81 H new ATOM 0 HB2 SER A 72 -10.673 -5.974 6.664 1.00 0.81 H new ATOM 0 HB3 SER A 72 -11.787 -4.827 5.946 1.00 0.81 H new ATOM 0 HG SER A 72 -12.606 -5.727 7.925 1.00 1.05 H new ATOM 1022 N PRO A 73 -13.294 -5.585 3.469 1.00 0.80 N ATOM 1023 CA PRO A 73 -13.718 -4.752 2.355 1.00 0.78 C ATOM 1024 C PRO A 73 -13.472 -3.272 2.653 1.00 0.71 C ATOM 1025 O PRO A 73 -13.664 -2.821 3.781 1.00 0.86 O ATOM 1026 CB PRO A 73 -15.188 -5.081 2.157 1.00 0.88 C ATOM 1027 CG PRO A 73 -15.649 -5.733 3.450 1.00 0.94 C ATOM 1028 CD PRO A 73 -14.412 -6.102 4.252 1.00 0.90 C ATOM 0 HA PRO A 73 -13.153 -4.948 1.444 1.00 0.78 H new ATOM 0 HB2 PRO A 73 -15.765 -4.180 1.947 1.00 0.88 H new ATOM 0 HB3 PRO A 73 -15.327 -5.753 1.310 1.00 0.88 H new ATOM 0 HG2 PRO A 73 -16.282 -5.051 4.017 1.00 0.94 H new ATOM 0 HG3 PRO A 73 -16.246 -6.620 3.239 1.00 0.94 H new ATOM 0 HD2 PRO A 73 -14.438 -5.657 5.247 1.00 0.90 H new ATOM 0 HD3 PRO A 73 -14.335 -7.181 4.387 1.00 0.90 H new ATOM 1036 N LEU A 74 -13.050 -2.556 1.621 1.00 0.56 N ATOM 1037 CA LEU A 74 -12.775 -1.136 1.757 1.00 0.53 C ATOM 1038 C LEU A 74 -14.040 -0.342 1.422 1.00 0.59 C ATOM 1039 O LEU A 74 -14.524 -0.389 0.291 1.00 0.70 O ATOM 1040 CB LEU A 74 -11.560 -0.743 0.915 1.00 0.60 C ATOM 1041 CG LEU A 74 -10.267 -1.509 1.204 1.00 0.60 C ATOM 1042 CD1 LEU A 74 -9.245 -1.301 0.085 1.00 0.71 C ATOM 1043 CD2 LEU A 74 -9.702 -1.132 2.575 1.00 0.54 C ATOM 0 H LEU A 74 -12.892 -2.933 0.687 1.00 0.56 H new ATOM 0 HA LEU A 74 -12.511 -0.895 2.787 1.00 0.53 H new ATOM 0 HB2 LEU A 74 -11.812 -0.879 -0.137 1.00 0.60 H new ATOM 0 HB3 LEU A 74 -11.370 0.320 1.062 1.00 0.60 H new ATOM 0 HG LEU A 74 -10.499 -2.574 1.233 1.00 0.60 H new ATOM 0 HD11 LEU A 74 -8.336 -1.856 0.315 1.00 0.71 H new ATOM 0 HD12 LEU A 74 -9.660 -1.659 -0.858 1.00 0.71 H new ATOM 0 HD13 LEU A 74 -9.011 -0.240 -0.001 1.00 0.71 H new ATOM 0 HD21 LEU A 74 -8.783 -1.690 2.756 1.00 0.54 H new ATOM 0 HD22 LEU A 74 -9.488 -0.063 2.599 1.00 0.54 H new ATOM 0 HD23 LEU A 74 -10.431 -1.373 3.348 1.00 0.54 H new ATOM 1055 N THR A 75 -14.537 0.369 2.422 1.00 0.56 N ATOM 1056 CA THR A 75 -15.735 1.172 2.248 1.00 0.66 C ATOM 1057 C THR A 75 -15.363 2.623 1.933 1.00 0.64 C ATOM 1058 O THR A 75 -14.187 2.984 1.950 1.00 0.64 O ATOM 1059 CB THR A 75 -16.592 1.023 3.506 1.00 0.76 C ATOM 1060 OG1 THR A 75 -15.735 1.449 4.562 1.00 0.79 O ATOM 1061 CG2 THR A 75 -16.894 -0.439 3.839 1.00 0.85 C ATOM 0 H THR A 75 -14.131 0.406 3.357 1.00 0.56 H new ATOM 0 HA THR A 75 -16.322 0.828 1.396 1.00 0.66 H new ATOM 0 HB THR A 75 -17.528 1.566 3.374 1.00 0.76 H new ATOM 0 HG1 THR A 75 -16.212 1.386 5.416 1.00 0.79 H new ATOM 0 HG21 THR A 75 -17.505 -0.488 4.740 1.00 0.85 H new ATOM 0 HG22 THR A 75 -17.433 -0.897 3.010 1.00 0.85 H new ATOM 0 HG23 THR A 75 -15.959 -0.975 4.005 1.00 0.85 H new ATOM 1069 N ALA A 76 -16.388 3.415 1.655 1.00 0.64 N ATOM 1070 CA ALA A 76 -16.184 4.819 1.338 1.00 0.64 C ATOM 1071 C ALA A 76 -15.257 5.444 2.382 1.00 0.64 C ATOM 1072 O ALA A 76 -14.886 4.792 3.357 1.00 0.85 O ATOM 1073 CB ALA A 76 -17.538 5.527 1.263 1.00 0.68 C ATOM 0 H ALA A 76 -17.362 3.112 1.643 1.00 0.64 H new ATOM 0 HA ALA A 76 -15.705 4.927 0.365 1.00 0.64 H new ATOM 0 HB1 ALA A 76 -17.385 6.580 1.025 1.00 0.68 H new ATOM 0 HB2 ALA A 76 -18.148 5.065 0.487 1.00 0.68 H new ATOM 0 HB3 ALA A 76 -18.047 5.442 2.223 1.00 0.68 H new ATOM 1079 N GLY A 77 -14.909 6.699 2.141 1.00 0.55 N ATOM 1080 CA GLY A 77 -14.032 7.420 3.049 1.00 0.56 C ATOM 1081 C GLY A 77 -12.670 7.681 2.403 1.00 0.52 C ATOM 1082 O GLY A 77 -12.585 7.910 1.198 1.00 0.51 O ATOM 0 H GLY A 77 -15.218 7.235 1.330 1.00 0.55 H new ATOM 0 HA2 GLY A 77 -14.493 8.367 3.330 1.00 0.56 H new ATOM 0 HA3 GLY A 77 -13.900 6.845 3.966 1.00 0.56 H new ATOM 1086 N THR A 78 -11.639 7.639 3.234 1.00 0.58 N ATOM 1087 CA THR A 78 -10.285 7.869 2.759 1.00 0.56 C ATOM 1088 C THR A 78 -9.293 6.998 3.532 1.00 0.49 C ATOM 1089 O THR A 78 -9.479 6.745 4.721 1.00 0.59 O ATOM 1090 CB THR A 78 -9.993 9.366 2.869 1.00 0.61 C ATOM 1091 OG1 THR A 78 -11.017 9.978 2.089 1.00 0.79 O ATOM 1092 CG2 THR A 78 -8.697 9.764 2.160 1.00 0.82 C ATOM 0 H THR A 78 -11.714 7.449 4.233 1.00 0.58 H new ATOM 0 HA THR A 78 -10.178 7.578 1.714 1.00 0.56 H new ATOM 0 HB THR A 78 -9.932 9.647 3.920 1.00 0.61 H new ATOM 0 HG1 THR A 78 -11.003 10.947 2.234 1.00 0.79 H new ATOM 0 HG21 THR A 78 -8.537 10.837 2.269 1.00 0.82 H new ATOM 0 HG22 THR A 78 -7.859 9.226 2.604 1.00 0.82 H new ATOM 0 HG23 THR A 78 -8.770 9.514 1.102 1.00 0.82 H new ATOM 1100 N TYR A 79 -8.261 6.561 2.825 1.00 0.39 N ATOM 1101 CA TYR A 79 -7.239 5.724 3.430 1.00 0.36 C ATOM 1102 C TYR A 79 -5.863 6.013 2.825 1.00 0.36 C ATOM 1103 O TYR A 79 -5.757 6.726 1.829 1.00 0.38 O ATOM 1104 CB TYR A 79 -7.632 4.281 3.108 1.00 0.38 C ATOM 1105 CG TYR A 79 -9.096 3.953 3.407 1.00 0.37 C ATOM 1106 CD1 TYR A 79 -10.100 4.527 2.654 1.00 1.70 C ATOM 1107 CD2 TYR A 79 -9.413 3.082 4.430 1.00 1.68 C ATOM 1108 CE1 TYR A 79 -11.478 4.218 2.936 1.00 1.77 C ATOM 1109 CE2 TYR A 79 -10.791 2.773 4.712 1.00 1.64 C ATOM 1110 CZ TYR A 79 -11.755 3.356 3.951 1.00 0.53 C ATOM 1111 OH TYR A 79 -13.056 3.064 4.217 1.00 0.65 O ATOM 0 H TYR A 79 -8.111 6.771 1.838 1.00 0.39 H new ATOM 0 HA TYR A 79 -7.175 5.911 4.502 1.00 0.36 H new ATOM 0 HB2 TYR A 79 -7.435 4.089 2.053 1.00 0.38 H new ATOM 0 HB3 TYR A 79 -6.995 3.606 3.679 1.00 0.38 H new ATOM 0 HD1 TYR A 79 -9.852 5.208 1.853 1.00 1.70 H new ATOM 0 HD2 TYR A 79 -8.627 2.632 5.019 1.00 1.68 H new ATOM 0 HE1 TYR A 79 -12.273 4.661 2.355 1.00 1.77 H new ATOM 0 HE2 TYR A 79 -11.053 2.094 5.510 1.00 1.64 H new ATOM 0 HH TYR A 79 -13.632 3.515 3.565 1.00 0.65 H new ATOM 1121 N LYS A 80 -4.845 5.445 3.453 1.00 0.39 N ATOM 1122 CA LYS A 80 -3.482 5.633 2.990 1.00 0.42 C ATOM 1123 C LYS A 80 -2.698 4.332 3.182 1.00 0.42 C ATOM 1124 O LYS A 80 -2.403 3.942 4.310 1.00 0.45 O ATOM 1125 CB LYS A 80 -2.843 6.841 3.678 1.00 0.47 C ATOM 1126 CG LYS A 80 -1.348 6.926 3.362 1.00 1.12 C ATOM 1127 CD LYS A 80 -0.522 7.041 4.645 1.00 1.92 C ATOM 1128 CE LYS A 80 0.422 8.243 4.583 1.00 2.04 C ATOM 1129 NZ LYS A 80 -0.285 9.479 4.985 1.00 2.13 N ATOM 0 H LYS A 80 -4.937 4.854 4.279 1.00 0.39 H new ATOM 0 HA LYS A 80 -3.471 5.859 1.924 1.00 0.42 H new ATOM 0 HB2 LYS A 80 -3.340 7.755 3.351 1.00 0.47 H new ATOM 0 HB3 LYS A 80 -2.987 6.768 4.756 1.00 0.47 H new ATOM 0 HG2 LYS A 80 -1.040 6.041 2.805 1.00 1.12 H new ATOM 0 HG3 LYS A 80 -1.156 7.788 2.723 1.00 1.12 H new ATOM 0 HD2 LYS A 80 -1.187 7.141 5.503 1.00 1.92 H new ATOM 0 HD3 LYS A 80 0.055 6.128 4.793 1.00 1.92 H new ATOM 0 HE2 LYS A 80 1.276 8.076 5.239 1.00 2.04 H new ATOM 0 HE3 LYS A 80 0.813 8.354 3.572 1.00 2.04 H new ATOM 0 HZ1 LYS A 80 0.370 10.285 4.937 1.00 2.13 H new ATOM 0 HZ2 LYS A 80 -1.086 9.645 4.343 1.00 2.13 H new ATOM 0 HZ3 LYS A 80 -0.637 9.377 5.958 1.00 2.13 H new ATOM 1143 N VAL A 81 -2.385 3.698 2.062 1.00 0.45 N ATOM 1144 CA VAL A 81 -1.642 2.449 2.092 1.00 0.46 C ATOM 1145 C VAL A 81 -0.142 2.753 2.111 1.00 0.44 C ATOM 1146 O VAL A 81 0.405 3.256 1.131 1.00 0.53 O ATOM 1147 CB VAL A 81 -2.057 1.564 0.915 1.00 0.52 C ATOM 1148 CG1 VAL A 81 -1.431 0.172 1.028 1.00 0.73 C ATOM 1149 CG2 VAL A 81 -3.581 1.473 0.809 1.00 0.51 C ATOM 0 H VAL A 81 -2.632 4.025 1.128 1.00 0.45 H new ATOM 0 HA VAL A 81 -1.872 1.890 2.999 1.00 0.46 H new ATOM 0 HB VAL A 81 -1.684 2.025 0.001 1.00 0.52 H new ATOM 0 HG11 VAL A 81 -1.742 -0.437 0.179 1.00 0.73 H new ATOM 0 HG12 VAL A 81 -0.345 0.261 1.032 1.00 0.73 H new ATOM 0 HG13 VAL A 81 -1.760 -0.301 1.953 1.00 0.73 H new ATOM 0 HG21 VAL A 81 -3.850 0.838 -0.035 1.00 0.51 H new ATOM 0 HG22 VAL A 81 -3.985 1.046 1.727 1.00 0.51 H new ATOM 0 HG23 VAL A 81 -3.996 2.470 0.660 1.00 0.51 H new ATOM 1159 N ASP A 82 0.479 2.434 3.237 1.00 0.44 N ATOM 1160 CA ASP A 82 1.905 2.667 3.397 1.00 0.43 C ATOM 1161 C ASP A 82 2.668 1.387 3.054 1.00 0.42 C ATOM 1162 O ASP A 82 2.448 0.344 3.671 1.00 0.47 O ATOM 1163 CB ASP A 82 2.243 3.048 4.840 1.00 0.49 C ATOM 1164 CG ASP A 82 1.541 4.304 5.358 1.00 0.62 C ATOM 1165 OD1 ASP A 82 0.353 4.113 5.822 1.00 1.47 O ATOM 1166 OD2 ASP A 82 2.101 5.410 5.322 1.00 1.94 O ATOM 0 H ASP A 82 0.021 2.016 4.047 1.00 0.44 H new ATOM 0 HA ASP A 82 2.190 3.483 2.733 1.00 0.43 H new ATOM 0 HB2 ASP A 82 1.986 2.212 5.490 1.00 0.49 H new ATOM 0 HB3 ASP A 82 3.320 3.194 4.919 1.00 0.49 H new ATOM 1171 N TRP A 83 3.549 1.505 2.071 1.00 0.40 N ATOM 1172 CA TRP A 83 4.345 0.368 1.640 1.00 0.42 C ATOM 1173 C TRP A 83 5.794 0.620 2.060 1.00 0.51 C ATOM 1174 O TRP A 83 6.228 1.768 2.150 1.00 0.50 O ATOM 1175 CB TRP A 83 4.192 0.131 0.136 1.00 0.42 C ATOM 1176 CG TRP A 83 4.359 1.393 -0.714 1.00 0.44 C ATOM 1177 CD1 TRP A 83 3.404 2.115 -1.315 1.00 0.43 C ATOM 1178 CD2 TRP A 83 5.601 2.055 -1.034 1.00 0.55 C ATOM 1179 NE1 TRP A 83 3.936 3.191 -1.996 1.00 0.51 N ATOM 1180 CE2 TRP A 83 5.315 3.153 -1.820 1.00 0.60 C ATOM 1181 CE3 TRP A 83 6.921 1.738 -0.671 1.00 0.65 C ATOM 1182 CZ2 TRP A 83 6.297 4.021 -2.310 1.00 0.75 C ATOM 1183 CZ3 TRP A 83 7.892 2.616 -1.168 1.00 0.80 C ATOM 1184 CH2 TRP A 83 7.621 3.725 -1.961 1.00 0.85 C ATOM 0 H TRP A 83 3.729 2.370 1.561 1.00 0.40 H new ATOM 0 HA TRP A 83 3.998 -0.549 2.117 1.00 0.42 H new ATOM 0 HB2 TRP A 83 4.927 -0.608 -0.181 1.00 0.42 H new ATOM 0 HB3 TRP A 83 3.208 -0.296 -0.056 1.00 0.42 H new ATOM 0 HD1 TRP A 83 2.350 1.884 -1.272 1.00 0.43 H new ATOM 0 HE1 TRP A 83 3.414 3.886 -2.530 1.00 0.51 H new ATOM 0 HE3 TRP A 83 7.167 0.884 -0.057 1.00 0.65 H new ATOM 0 HZ2 TRP A 83 6.048 4.873 -2.924 1.00 0.75 H new ATOM 0 HZ3 TRP A 83 8.924 2.418 -0.918 1.00 0.80 H new ATOM 0 HH2 TRP A 83 8.427 4.355 -2.306 1.00 0.85 H new ATOM 1195 N ARG A 84 6.504 -0.470 2.307 1.00 0.64 N ATOM 1196 CA ARG A 84 7.895 -0.383 2.716 1.00 0.77 C ATOM 1197 C ARG A 84 8.694 -1.550 2.133 1.00 0.91 C ATOM 1198 O ARG A 84 8.311 -2.709 2.289 1.00 0.97 O ATOM 1199 CB ARG A 84 8.023 -0.396 4.241 1.00 0.85 C ATOM 1200 CG ARG A 84 7.553 0.929 4.842 1.00 0.98 C ATOM 1201 CD ARG A 84 7.971 1.044 6.310 1.00 1.39 C ATOM 1202 NE ARG A 84 6.793 0.863 7.187 1.00 1.68 N ATOM 1203 CZ ARG A 84 6.350 -0.336 7.622 1.00 2.52 C ATOM 1204 NH1 ARG A 84 6.985 -1.472 7.263 1.00 3.15 N ATOM 1205 NH2 ARG A 84 5.287 -0.381 8.402 1.00 3.68 N ATOM 0 H ARG A 84 6.141 -1.420 2.232 1.00 0.64 H new ATOM 0 HA ARG A 84 8.293 0.559 2.338 1.00 0.77 H new ATOM 0 HB2 ARG A 84 7.433 -1.215 4.652 1.00 0.85 H new ATOM 0 HB3 ARG A 84 9.061 -0.579 4.521 1.00 0.85 H new ATOM 0 HG2 ARG A 84 7.973 1.759 4.274 1.00 0.98 H new ATOM 0 HG3 ARG A 84 6.469 1.005 4.762 1.00 0.98 H new ATOM 0 HD2 ARG A 84 8.726 0.293 6.542 1.00 1.39 H new ATOM 0 HD3 ARG A 84 8.424 2.018 6.492 1.00 1.39 H new ATOM 0 HE ARG A 84 6.284 1.696 7.481 1.00 1.68 H new ATOM 0 HH11 ARG A 84 7.806 -1.428 6.659 1.00 3.15 H new ATOM 0 HH12 ARG A 84 6.644 -2.374 7.596 1.00 3.15 H new ATOM 0 HH21 ARG A 84 4.813 0.482 8.668 1.00 3.68 H new ATOM 0 HH22 ARG A 84 4.940 -1.279 8.739 1.00 3.68 H new ATOM 1324 N ILE A 93 12.815 1.284 0.990 1.00 1.13 N ATOM 1325 CA ILE A 93 11.960 2.174 0.223 1.00 1.14 C ATOM 1326 C ILE A 93 10.616 2.325 0.940 1.00 0.87 C ATOM 1327 O ILE A 93 9.768 1.438 0.870 1.00 1.09 O ATOM 1328 CB ILE A 93 11.835 1.683 -1.221 1.00 1.44 C ATOM 1329 CG1 ILE A 93 13.184 1.204 -1.756 1.00 1.92 C ATOM 1330 CG2 ILE A 93 11.213 2.760 -2.113 1.00 1.70 C ATOM 1331 CD1 ILE A 93 13.123 -0.272 -2.155 1.00 3.57 C ATOM 0 HA ILE A 93 12.402 3.168 0.160 1.00 1.14 H new ATOM 0 HB ILE A 93 11.162 0.826 -1.234 1.00 1.44 H new ATOM 0 HG12 ILE A 93 13.472 1.806 -2.618 1.00 1.92 H new ATOM 0 HG13 ILE A 93 13.952 1.348 -0.996 1.00 1.92 H new ATOM 0 HG21 ILE A 93 11.135 2.386 -3.134 1.00 1.70 H new ATOM 0 HG22 ILE A 93 10.219 3.011 -1.742 1.00 1.70 H new ATOM 0 HG23 ILE A 93 11.841 3.651 -2.100 1.00 1.70 H new ATOM 0 HD11 ILE A 93 14.096 -0.587 -2.532 1.00 3.57 H new ATOM 0 HD12 ILE A 93 12.859 -0.873 -1.285 1.00 3.57 H new ATOM 0 HD13 ILE A 93 12.371 -0.408 -2.932 1.00 3.57 H new ATOM 1343 N THR A 94 10.466 3.457 1.613 1.00 0.62 N ATOM 1344 CA THR A 94 9.241 3.736 2.342 1.00 0.53 C ATOM 1345 C THR A 94 8.372 4.728 1.566 1.00 0.58 C ATOM 1346 O THR A 94 8.877 5.712 1.028 1.00 0.82 O ATOM 1347 CB THR A 94 9.623 4.228 3.739 1.00 0.76 C ATOM 1348 OG1 THR A 94 10.411 5.389 3.495 1.00 0.92 O ATOM 1349 CG2 THR A 94 10.580 3.272 4.455 1.00 0.97 C ATOM 0 H THR A 94 11.172 4.191 1.668 1.00 0.62 H new ATOM 0 HA THR A 94 8.634 2.837 2.453 1.00 0.53 H new ATOM 0 HB THR A 94 8.721 4.355 4.338 1.00 0.76 H new ATOM 0 HG1 THR A 94 10.700 5.774 4.349 1.00 0.92 H new ATOM 0 HG21 THR A 94 10.819 3.668 5.442 1.00 0.97 H new ATOM 0 HG22 THR A 94 10.107 2.296 4.561 1.00 0.97 H new ATOM 0 HG23 THR A 94 11.496 3.171 3.873 1.00 0.97 H new ATOM 1357 N GLY A 95 7.081 4.435 1.532 1.00 0.54 N ATOM 1358 CA GLY A 95 6.137 5.289 0.831 1.00 0.71 C ATOM 1359 C GLY A 95 4.694 4.886 1.145 1.00 0.53 C ATOM 1360 O GLY A 95 4.456 3.844 1.752 1.00 0.49 O ATOM 0 H GLY A 95 6.666 3.618 1.979 1.00 0.54 H new ATOM 0 HA2 GLY A 95 6.299 6.328 1.118 1.00 0.71 H new ATOM 0 HA3 GLY A 95 6.311 5.224 -0.243 1.00 0.71 H new ATOM 1364 N SER A 96 3.771 5.734 0.716 1.00 0.58 N ATOM 1365 CA SER A 96 2.358 5.481 0.944 1.00 0.55 C ATOM 1366 C SER A 96 1.529 6.072 -0.198 1.00 0.50 C ATOM 1367 O SER A 96 1.927 7.063 -0.809 1.00 0.74 O ATOM 1368 CB SER A 96 1.904 6.060 2.285 1.00 0.93 C ATOM 1369 OG SER A 96 3.006 6.398 3.123 1.00 1.14 O ATOM 0 H SER A 96 3.974 6.597 0.212 1.00 0.58 H new ATOM 0 HA SER A 96 2.205 4.402 0.975 1.00 0.55 H new ATOM 0 HB2 SER A 96 1.297 6.948 2.109 1.00 0.93 H new ATOM 0 HB3 SER A 96 1.269 5.336 2.796 1.00 0.93 H new ATOM 0 HG SER A 96 2.957 5.880 3.953 1.00 1.14 H new ATOM 1375 N VAL A 97 0.394 5.437 -0.452 1.00 0.38 N ATOM 1376 CA VAL A 97 -0.493 5.889 -1.510 1.00 0.34 C ATOM 1377 C VAL A 97 -1.885 6.144 -0.928 1.00 0.33 C ATOM 1378 O VAL A 97 -2.551 5.215 -0.470 1.00 0.35 O ATOM 1379 CB VAL A 97 -0.501 4.873 -2.655 1.00 0.36 C ATOM 1380 CG1 VAL A 97 -1.111 5.480 -3.921 1.00 0.64 C ATOM 1381 CG2 VAL A 97 0.908 4.341 -2.925 1.00 0.40 C ATOM 0 H VAL A 97 0.069 4.614 0.056 1.00 0.38 H new ATOM 0 HA VAL A 97 -0.139 6.830 -1.930 1.00 0.34 H new ATOM 0 HB VAL A 97 -1.124 4.031 -2.353 1.00 0.36 H new ATOM 0 HG11 VAL A 97 -1.105 4.738 -4.720 1.00 0.64 H new ATOM 0 HG12 VAL A 97 -2.137 5.788 -3.719 1.00 0.64 H new ATOM 0 HG13 VAL A 97 -0.526 6.347 -4.227 1.00 0.64 H new ATOM 0 HG21 VAL A 97 0.875 3.621 -3.743 1.00 0.40 H new ATOM 0 HG22 VAL A 97 1.564 5.168 -3.197 1.00 0.40 H new ATOM 0 HG23 VAL A 97 1.291 3.854 -2.028 1.00 0.40 H new ATOM 1391 N THR A 98 -2.285 7.406 -0.965 1.00 0.35 N ATOM 1392 CA THR A 98 -3.585 7.795 -0.446 1.00 0.39 C ATOM 1393 C THR A 98 -4.654 7.667 -1.535 1.00 0.38 C ATOM 1394 O THR A 98 -4.395 7.962 -2.700 1.00 0.40 O ATOM 1395 CB THR A 98 -3.464 9.211 0.122 1.00 0.45 C ATOM 1396 OG1 THR A 98 -4.650 9.377 0.895 1.00 0.51 O ATOM 1397 CG2 THR A 98 -3.570 10.287 -0.959 1.00 0.47 C ATOM 0 H THR A 98 -1.731 8.173 -1.347 1.00 0.35 H new ATOM 0 HA THR A 98 -3.903 7.133 0.359 1.00 0.39 H new ATOM 0 HB THR A 98 -2.512 9.313 0.642 1.00 0.45 H new ATOM 0 HG1 THR A 98 -4.919 8.513 1.272 1.00 0.51 H new ATOM 0 HG21 THR A 98 -3.478 11.272 -0.502 1.00 0.47 H new ATOM 0 HG22 THR A 98 -2.772 10.149 -1.689 1.00 0.47 H new ATOM 0 HG23 THR A 98 -4.536 10.208 -1.458 1.00 0.47 H new ATOM 1405 N PHE A 99 -5.831 7.228 -1.115 1.00 0.39 N ATOM 1406 CA PHE A 99 -6.939 7.058 -2.039 1.00 0.41 C ATOM 1407 C PHE A 99 -8.280 7.244 -1.327 1.00 0.43 C ATOM 1408 O PHE A 99 -8.402 6.951 -0.138 1.00 0.45 O ATOM 1409 CB PHE A 99 -6.855 5.629 -2.579 1.00 0.40 C ATOM 1410 CG PHE A 99 -7.228 4.554 -1.556 1.00 0.40 C ATOM 1411 CD1 PHE A 99 -8.525 4.170 -1.415 1.00 1.64 C ATOM 1412 CD2 PHE A 99 -6.263 3.983 -0.787 1.00 1.78 C ATOM 1413 CE1 PHE A 99 -8.871 3.173 -0.465 1.00 1.62 C ATOM 1414 CE2 PHE A 99 -6.608 2.985 0.162 1.00 1.81 C ATOM 1415 CZ PHE A 99 -7.906 2.601 0.303 1.00 0.43 C ATOM 0 H PHE A 99 -6.042 6.985 -0.147 1.00 0.39 H new ATOM 0 HA PHE A 99 -6.876 7.799 -2.836 1.00 0.41 H new ATOM 0 HB2 PHE A 99 -7.514 5.539 -3.442 1.00 0.40 H new ATOM 0 HB3 PHE A 99 -5.840 5.444 -2.932 1.00 0.40 H new ATOM 0 HD1 PHE A 99 -9.292 4.623 -2.026 1.00 1.64 H new ATOM 0 HD2 PHE A 99 -5.233 4.289 -0.898 1.00 1.78 H new ATOM 0 HE1 PHE A 99 -9.901 2.869 -0.352 1.00 1.62 H new ATOM 0 HE2 PHE A 99 -5.841 2.531 0.772 1.00 1.81 H new ATOM 0 HZ PHE A 99 -8.169 1.842 1.025 1.00 0.43 H new ATOM 1425 N LYS A 100 -9.253 7.730 -2.084 1.00 0.45 N ATOM 1426 CA LYS A 100 -10.581 7.958 -1.540 1.00 0.48 C ATOM 1427 C LYS A 100 -11.523 6.855 -2.026 1.00 0.48 C ATOM 1428 O LYS A 100 -11.243 6.187 -3.021 1.00 0.46 O ATOM 1429 CB LYS A 100 -11.063 9.370 -1.878 1.00 0.53 C ATOM 1430 CG LYS A 100 -10.128 10.426 -1.283 1.00 0.56 C ATOM 1431 CD LYS A 100 -10.618 11.838 -1.608 1.00 1.26 C ATOM 1432 CE LYS A 100 -11.747 12.258 -0.666 1.00 2.08 C ATOM 1433 NZ LYS A 100 -13.061 12.098 -1.329 1.00 3.58 N ATOM 0 H LYS A 100 -9.148 7.972 -3.069 1.00 0.45 H new ATOM 0 HA LYS A 100 -10.561 7.904 -0.452 1.00 0.48 H new ATOM 0 HB2 LYS A 100 -11.113 9.492 -2.960 1.00 0.53 H new ATOM 0 HB3 LYS A 100 -12.073 9.515 -1.494 1.00 0.53 H new ATOM 0 HG2 LYS A 100 -10.069 10.297 -0.202 1.00 0.56 H new ATOM 0 HG3 LYS A 100 -9.121 10.287 -1.676 1.00 0.56 H new ATOM 0 HD2 LYS A 100 -9.790 12.542 -1.525 1.00 1.26 H new ATOM 0 HD3 LYS A 100 -10.967 11.877 -2.640 1.00 1.26 H new ATOM 0 HE2 LYS A 100 -11.715 11.655 0.241 1.00 2.08 H new ATOM 0 HE3 LYS A 100 -11.609 13.296 -0.364 1.00 2.08 H new ATOM 0 HZ1 LYS A 100 -13.766 11.785 -0.631 1.00 3.58 H new ATOM 0 HZ2 LYS A 100 -13.357 13.008 -1.737 1.00 3.58 H new ATOM 0 HZ3 LYS A 100 -12.984 11.388 -2.085 1.00 3.58 H new ATOM 1447 N VAL A 101 -12.621 6.696 -1.301 1.00 0.53 N ATOM 1448 CA VAL A 101 -13.606 5.685 -1.646 1.00 0.55 C ATOM 1449 C VAL A 101 -15.006 6.298 -1.576 1.00 0.61 C ATOM 1450 O VAL A 101 -15.397 6.845 -0.546 1.00 0.57 O ATOM 1451 CB VAL A 101 -13.441 4.464 -0.738 1.00 0.52 C ATOM 1452 CG1 VAL A 101 -14.371 3.329 -1.173 1.00 0.70 C ATOM 1453 CG2 VAL A 101 -11.985 3.998 -0.705 1.00 0.54 C ATOM 0 H VAL A 101 -12.850 7.251 -0.476 1.00 0.53 H new ATOM 0 HA VAL A 101 -13.455 5.337 -2.668 1.00 0.55 H new ATOM 0 HB VAL A 101 -13.721 4.758 0.274 1.00 0.52 H new ATOM 0 HG11 VAL A 101 -14.234 2.473 -0.512 1.00 0.70 H new ATOM 0 HG12 VAL A 101 -15.406 3.666 -1.121 1.00 0.70 H new ATOM 0 HG13 VAL A 101 -14.136 3.038 -2.197 1.00 0.70 H new ATOM 0 HG21 VAL A 101 -11.896 3.129 -0.053 1.00 0.54 H new ATOM 0 HG22 VAL A 101 -11.666 3.730 -1.712 1.00 0.54 H new ATOM 0 HG23 VAL A 101 -11.354 4.802 -0.327 1.00 0.54 H new ATOM 1463 N LYS A 102 -15.722 6.186 -2.685 1.00 0.74 N ATOM 1464 CA LYS A 102 -17.070 6.723 -2.762 1.00 0.82 C ATOM 1465 C LYS A 102 -18.049 5.589 -3.077 1.00 0.94 C ATOM 1466 O LYS A 102 -19.218 5.652 -2.702 1.00 1.21 O ATOM 1467 CB LYS A 102 -17.129 7.881 -3.761 1.00 0.81 C ATOM 1468 CG LYS A 102 -16.102 8.959 -3.411 1.00 0.77 C ATOM 1469 CD LYS A 102 -16.718 10.033 -2.511 1.00 1.13 C ATOM 1470 CE LYS A 102 -17.344 11.153 -3.343 1.00 1.95 C ATOM 1471 NZ LYS A 102 -18.707 11.460 -2.857 1.00 3.02 N ATOM 1472 OXT LYS A 102 -17.800 4.436 -2.732 1.00 1.21 O ATOM 0 H LYS A 102 -15.394 5.732 -3.537 1.00 0.74 H new ATOM 0 HA LYS A 102 -17.368 7.145 -1.802 1.00 0.82 H new ATOM 0 HB2 LYS A 102 -16.941 7.508 -4.768 1.00 0.81 H new ATOM 0 HB3 LYS A 102 -18.129 8.314 -3.763 1.00 0.81 H new ATOM 0 HG2 LYS A 102 -15.249 8.504 -2.908 1.00 0.77 H new ATOM 0 HG3 LYS A 102 -15.725 9.418 -4.325 1.00 0.77 H new ATOM 0 HD2 LYS A 102 -17.477 9.584 -1.870 1.00 1.13 H new ATOM 0 HD3 LYS A 102 -15.951 10.447 -1.856 1.00 1.13 H new ATOM 0 HE2 LYS A 102 -16.722 12.046 -3.287 1.00 1.95 H new ATOM 0 HE3 LYS A 102 -17.383 10.857 -4.391 1.00 1.95 H new ATOM 0 HZ1 LYS A 102 -19.117 12.223 -3.433 1.00 3.02 H new ATOM 0 HZ2 LYS A 102 -19.302 10.610 -2.933 1.00 3.02 H new ATOM 0 HZ3 LYS A 102 -18.661 11.763 -1.863 1.00 3.02 H new