USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 495 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 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -104:sc= 0.0705 USER MOD Single : A 18 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.35) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.0543 K(o=0.054,f=-2.6!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0188 X(o=-0.019,f=0) USER MOD Single : A 44 THR OG1 : rot -64:sc= 0.646 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot -120:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -2.99! C(o=-3!,f=-6.4!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 9.992 6.236 -5.026 1.00 0.00 N ATOM 23 CA PHE A 2 9.230 5.153 -4.411 1.00 0.00 C ATOM 24 C PHE A 2 8.993 5.424 -2.928 1.00 0.00 C ATOM 25 O PHE A 2 9.868 5.190 -2.094 1.00 0.00 O ATOM 26 CB PHE A 2 9.957 3.818 -4.595 1.00 0.00 C ATOM 27 CG PHE A 2 10.276 3.507 -6.030 1.00 0.00 C ATOM 28 CD1 PHE A 2 9.305 2.993 -6.873 1.00 0.00 C ATOM 29 CD2 PHE A 2 11.547 3.732 -6.535 1.00 0.00 C ATOM 30 CE1 PHE A 2 9.595 2.709 -8.195 1.00 0.00 C ATOM 31 CE2 PHE A 2 11.842 3.451 -7.856 1.00 0.00 C ATOM 32 CZ PHE A 2 10.865 2.938 -8.686 1.00 0.00 C ATOM 0 HA PHE A 2 8.261 5.098 -4.907 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.883 3.834 -4.020 1.00 0.00 H new ATOM 0 HB3 PHE A 2 9.341 3.017 -4.185 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.310 2.812 -6.494 1.00 0.00 H new ATOM 0 HD2 PHE A 2 12.315 4.131 -5.889 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.829 2.309 -8.843 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.836 3.633 -8.238 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.094 2.716 -9.718 1.00 0.00 H new ATOM 42 N ASP A 3 7.801 5.919 -2.608 1.00 0.00 N ATOM 43 CA ASP A 3 7.446 6.229 -1.226 1.00 0.00 C ATOM 44 C ASP A 3 6.802 5.029 -0.538 1.00 0.00 C ATOM 45 O ASP A 3 5.619 4.750 -0.732 1.00 0.00 O ATOM 46 CB ASP A 3 6.495 7.426 -1.181 1.00 0.00 C ATOM 47 CG ASP A 3 7.107 8.673 -1.789 1.00 0.00 C ATOM 48 OD1 ASP A 3 7.764 9.435 -1.049 1.00 0.00 O ATOM 49 OD2 ASP A 3 6.929 8.888 -3.007 1.00 0.00 O ATOM 0 H ASP A 3 7.065 6.114 -3.286 1.00 0.00 H new ATOM 0 HA ASP A 3 8.363 6.477 -0.692 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.577 7.178 -1.714 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.218 7.628 -0.146 1.00 0.00 H new ATOM 54 N ILE A 4 7.591 4.327 0.268 1.00 0.00 N ATOM 55 CA ILE A 4 7.114 3.159 0.995 1.00 0.00 C ATOM 56 C ILE A 4 6.446 3.556 2.311 1.00 0.00 C ATOM 57 O ILE A 4 7.095 4.082 3.215 1.00 0.00 O ATOM 58 CB ILE A 4 8.276 2.195 1.302 1.00 0.00 C ATOM 59 CG1 ILE A 4 9.066 1.886 0.028 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.751 0.913 1.927 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.353 1.131 0.281 1.00 0.00 C ATOM 0 H ILE A 4 8.572 4.550 0.434 1.00 0.00 H new ATOM 0 HA ILE A 4 6.382 2.663 0.358 1.00 0.00 H new ATOM 0 HB ILE A 4 8.946 2.677 2.014 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.439 1.302 -0.646 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.297 2.821 -0.482 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.585 0.243 2.138 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.230 1.148 2.855 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.061 0.428 1.237 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.859 0.947 -0.667 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.000 1.722 0.929 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.128 0.179 0.763 1.00 0.00 H new ATOM 73 N TYR A 5 5.145 3.301 2.406 1.00 0.00 N ATOM 74 CA TYR A 5 4.380 3.621 3.607 1.00 0.00 C ATOM 75 C TYR A 5 4.171 2.375 4.463 1.00 0.00 C ATOM 76 O TYR A 5 3.750 1.332 3.962 1.00 0.00 O ATOM 77 CB TYR A 5 3.026 4.222 3.228 1.00 0.00 C ATOM 78 CG TYR A 5 3.121 5.577 2.563 1.00 0.00 C ATOM 79 CD1 TYR A 5 3.496 5.694 1.231 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.833 6.739 3.267 1.00 0.00 C ATOM 81 CE1 TYR A 5 3.582 6.931 0.619 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.917 7.979 2.663 1.00 0.00 C ATOM 83 CZ TYR A 5 3.291 8.069 1.339 1.00 0.00 C ATOM 84 OH TYR A 5 3.375 9.302 0.735 1.00 0.00 O ATOM 0 H TYR A 5 4.596 2.871 1.662 1.00 0.00 H new ATOM 0 HA TYR A 5 4.946 4.351 4.186 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.509 3.535 2.558 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.415 4.311 4.126 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.724 4.804 0.664 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.538 6.672 4.304 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.876 7.005 -0.418 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.691 8.873 3.225 1.00 0.00 H new ATOM 0 HH TYR A 5 3.137 10.000 1.381 1.00 0.00 H new ATOM 94 N VAL A 6 4.468 2.489 5.754 1.00 0.00 N ATOM 95 CA VAL A 6 4.310 1.370 6.677 1.00 0.00 C ATOM 96 C VAL A 6 2.885 1.305 7.220 1.00 0.00 C ATOM 97 O VAL A 6 2.283 2.331 7.539 1.00 0.00 O ATOM 98 CB VAL A 6 5.302 1.467 7.855 1.00 0.00 C ATOM 99 CG1 VAL A 6 5.109 2.770 8.615 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.150 0.271 8.785 1.00 0.00 C ATOM 0 H VAL A 6 4.819 3.344 6.185 1.00 0.00 H new ATOM 0 HA VAL A 6 4.521 0.460 6.115 1.00 0.00 H new ATOM 0 HB VAL A 6 6.314 1.457 7.451 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.818 2.818 9.441 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.277 3.612 7.943 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.093 2.816 9.006 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.858 0.358 9.609 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.135 0.244 9.181 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.348 -0.647 8.232 1.00 0.00 H new ATOM 110 N VAL A 7 2.351 0.091 7.320 1.00 0.00 N ATOM 111 CA VAL A 7 0.998 -0.111 7.822 1.00 0.00 C ATOM 112 C VAL A 7 1.007 -0.378 9.323 1.00 0.00 C ATOM 113 O VAL A 7 1.514 -1.404 9.779 1.00 0.00 O ATOM 114 CB VAL A 7 0.302 -1.284 7.105 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.140 -1.420 7.570 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.367 -1.102 5.597 1.00 0.00 C ATOM 0 H VAL A 7 2.836 -0.768 7.059 1.00 0.00 H new ATOM 0 HA VAL A 7 0.443 0.806 7.621 1.00 0.00 H new ATOM 0 HB VAL A 7 0.829 -2.203 7.362 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.612 -2.254 7.051 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.160 -1.603 8.644 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.682 -0.501 7.348 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.130 -1.940 5.108 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.132 -0.173 5.321 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.409 -1.062 5.280 1.00 0.00 H new ATOM 126 N THR A 8 0.444 0.553 10.087 1.00 0.00 N ATOM 127 CA THR A 8 0.386 0.422 11.538 1.00 0.00 C ATOM 128 C THR A 8 -1.057 0.327 12.021 1.00 0.00 C ATOM 129 O THR A 8 -1.331 0.432 13.217 1.00 0.00 O ATOM 130 CB THR A 8 1.073 1.609 12.235 1.00 0.00 C ATOM 131 OG1 THR A 8 0.383 2.825 11.927 1.00 0.00 O ATOM 132 CG2 THR A 8 2.527 1.722 11.800 1.00 0.00 C ATOM 0 H THR A 8 0.021 1.407 9.724 1.00 0.00 H new ATOM 0 HA THR A 8 0.914 -0.496 11.797 1.00 0.00 H new ATOM 0 HB THR A 8 1.043 1.438 13.311 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.896 3.333 11.264 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.993 2.568 12.305 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.057 0.806 12.061 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.573 1.873 10.722 1.00 0.00 H new ATOM 140 N ALA A 9 -1.975 0.127 11.082 1.00 0.00 N ATOM 141 CA ALA A 9 -3.391 0.018 11.407 1.00 0.00 C ATOM 142 C ALA A 9 -3.958 -1.317 10.936 1.00 0.00 C ATOM 143 O ALA A 9 -5.153 -1.573 11.079 1.00 0.00 O ATOM 144 CB ALA A 9 -4.165 1.172 10.785 1.00 0.00 C ATOM 0 H ALA A 9 -1.763 0.037 10.088 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.497 0.067 12.491 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.222 1.078 11.036 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.783 2.117 11.172 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.046 1.148 9.702 1.00 0.00 H new ATOM 150 N ASP A 10 -3.083 -2.158 10.378 1.00 0.00 N ATOM 151 CA ASP A 10 -3.467 -3.480 9.876 1.00 0.00 C ATOM 152 C ASP A 10 -4.284 -3.373 8.590 1.00 0.00 C ATOM 153 O ASP A 10 -3.853 -3.841 7.535 1.00 0.00 O ATOM 154 CB ASP A 10 -4.251 -4.262 10.934 1.00 0.00 C ATOM 155 CG ASP A 10 -4.580 -5.671 10.482 1.00 0.00 C ATOM 156 OD1 ASP A 10 -5.602 -5.846 9.786 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.818 -6.598 10.826 1.00 0.00 O ATOM 0 H ASP A 10 -2.093 -1.943 10.262 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.548 -4.021 9.652 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.670 -4.305 11.855 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.175 -3.732 11.164 1.00 0.00 H new ATOM 162 N TYR A 11 -5.465 -2.765 8.687 1.00 0.00 N ATOM 163 CA TYR A 11 -6.346 -2.598 7.534 1.00 0.00 C ATOM 164 C TYR A 11 -6.804 -3.955 7.007 1.00 0.00 C ATOM 165 O TYR A 11 -6.284 -4.456 6.009 1.00 0.00 O ATOM 166 CB TYR A 11 -5.639 -1.806 6.429 1.00 0.00 C ATOM 167 CG TYR A 11 -6.560 -1.344 5.321 1.00 0.00 C ATOM 168 CD1 TYR A 11 -7.451 -0.298 5.525 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.536 -1.952 4.071 1.00 0.00 C ATOM 170 CE1 TYR A 11 -8.294 0.129 4.515 1.00 0.00 C ATOM 171 CE2 TYR A 11 -7.374 -1.528 3.057 1.00 0.00 C ATOM 172 CZ TYR A 11 -8.251 -0.489 3.284 1.00 0.00 C ATOM 173 OH TYR A 11 -9.087 -0.065 2.278 1.00 0.00 O ATOM 0 H TYR A 11 -5.834 -2.379 9.556 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.225 -2.038 7.853 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.155 -0.936 6.872 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.851 -2.425 5.999 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.486 0.190 6.488 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.852 -2.768 3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.982 0.943 4.690 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.342 -2.009 2.090 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.931 -0.603 1.474 1.00 0.00 H new ATOM 183 N LEU A 12 -7.775 -4.549 7.696 1.00 0.00 N ATOM 184 CA LEU A 12 -8.307 -5.850 7.310 1.00 0.00 C ATOM 185 C LEU A 12 -9.703 -5.713 6.699 1.00 0.00 C ATOM 186 O LEU A 12 -10.668 -5.431 7.410 1.00 0.00 O ATOM 187 CB LEU A 12 -8.366 -6.778 8.527 1.00 0.00 C ATOM 188 CG LEU A 12 -8.937 -8.173 8.257 1.00 0.00 C ATOM 189 CD1 LEU A 12 -8.011 -8.964 7.347 1.00 0.00 C ATOM 190 CD2 LEU A 12 -9.167 -8.916 9.565 1.00 0.00 C ATOM 0 H LEU A 12 -8.210 -4.147 8.527 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.641 -6.277 6.560 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.359 -6.887 8.930 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.968 -6.300 9.299 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.896 -8.060 7.752 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.434 -9.952 7.167 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.898 -8.440 6.398 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.036 -9.068 7.822 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.573 -9.905 9.355 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.221 -9.017 10.097 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.872 -8.358 10.181 1.00 0.00 H new ATOM 202 N PRO A 13 -9.833 -5.907 5.371 1.00 0.00 N ATOM 203 CA PRO A 13 -11.126 -5.805 4.685 1.00 0.00 C ATOM 204 C PRO A 13 -12.123 -6.846 5.180 1.00 0.00 C ATOM 205 O PRO A 13 -11.740 -7.939 5.598 1.00 0.00 O ATOM 206 CB PRO A 13 -10.784 -6.063 3.212 1.00 0.00 C ATOM 207 CG PRO A 13 -9.316 -5.836 3.104 1.00 0.00 C ATOM 208 CD PRO A 13 -8.743 -6.230 4.434 1.00 0.00 C ATOM 0 HA PRO A 13 -11.598 -4.839 4.861 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.047 -7.079 2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.336 -5.389 2.556 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.886 -6.434 2.300 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.097 -4.792 2.877 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.484 -7.288 4.465 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.835 -5.673 4.664 1.00 0.00 H new ATOM 216 N LEU A 14 -13.405 -6.500 5.129 1.00 0.00 N ATOM 217 CA LEU A 14 -14.457 -7.408 5.567 1.00 0.00 C ATOM 218 C LEU A 14 -15.310 -7.850 4.383 1.00 0.00 C ATOM 219 O LEU A 14 -16.232 -7.145 3.971 1.00 0.00 O ATOM 220 CB LEU A 14 -15.337 -6.739 6.627 1.00 0.00 C ATOM 221 CG LEU A 14 -14.604 -6.290 7.897 1.00 0.00 C ATOM 222 CD1 LEU A 14 -15.559 -5.569 8.835 1.00 0.00 C ATOM 223 CD2 LEU A 14 -13.967 -7.482 8.600 1.00 0.00 C ATOM 0 H LEU A 14 -13.740 -5.598 4.789 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.986 -8.287 6.007 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.820 -5.870 6.179 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -16.128 -7.433 6.910 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.812 -5.598 7.609 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -15.023 -5.257 9.731 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -15.969 -4.692 8.334 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -16.371 -6.240 9.114 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.452 -7.142 9.498 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.741 -8.199 8.875 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.252 -7.960 7.931 1.00 0.00 H new ATOM 235 N GLY A 15 -14.989 -9.017 3.834 1.00 0.00 N ATOM 236 CA GLY A 15 -15.733 -9.535 2.700 1.00 0.00 C ATOM 237 C GLY A 15 -14.998 -9.333 1.390 1.00 0.00 C ATOM 238 O GLY A 15 -13.784 -9.133 1.376 1.00 0.00 O ATOM 0 H GLY A 15 -14.226 -9.614 4.154 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -15.923 -10.598 2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.704 -9.042 2.649 1.00 0.00 H new ATOM 242 N ALA A 16 -15.737 -9.384 0.285 1.00 0.00 N ATOM 243 CA ALA A 16 -15.146 -9.202 -1.035 1.00 0.00 C ATOM 244 C ALA A 16 -15.270 -7.753 -1.493 1.00 0.00 C ATOM 245 O ALA A 16 -16.323 -7.331 -1.974 1.00 0.00 O ATOM 246 CB ALA A 16 -15.804 -10.135 -2.040 1.00 0.00 C ATOM 0 H ALA A 16 -16.743 -9.549 0.278 1.00 0.00 H new ATOM 0 HA ALA A 16 -14.086 -9.447 -0.971 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.353 -9.989 -3.022 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.660 -11.169 -1.725 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.871 -9.917 -2.094 1.00 0.00 H new ATOM 252 N GLU A 17 -14.190 -6.995 -1.338 1.00 0.00 N ATOM 253 CA GLU A 17 -14.179 -5.591 -1.733 1.00 0.00 C ATOM 254 C GLU A 17 -13.616 -5.423 -3.140 1.00 0.00 C ATOM 255 O GLU A 17 -12.766 -6.199 -3.577 1.00 0.00 O ATOM 256 CB GLU A 17 -13.361 -4.764 -0.740 1.00 0.00 C ATOM 257 CG GLU A 17 -14.064 -4.527 0.588 1.00 0.00 C ATOM 258 CD GLU A 17 -14.453 -5.815 1.287 1.00 0.00 C ATOM 259 OE1 GLU A 17 -13.586 -6.409 1.963 1.00 0.00 O ATOM 260 OE2 GLU A 17 -15.623 -6.231 1.157 1.00 0.00 O ATOM 0 H GLU A 17 -13.311 -7.329 -0.942 1.00 0.00 H new ATOM 0 HA GLU A 17 -15.209 -5.233 -1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.414 -5.270 -0.554 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.124 -3.801 -1.192 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.411 -3.948 1.241 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.958 -3.927 0.418 1.00 0.00 H new ATOM 267 N GLN A 18 -14.098 -4.404 -3.845 1.00 0.00 N ATOM 268 CA GLN A 18 -13.647 -4.129 -5.204 1.00 0.00 C ATOM 269 C GLN A 18 -12.487 -3.139 -5.210 1.00 0.00 C ATOM 270 O GLN A 18 -12.482 -2.170 -4.448 1.00 0.00 O ATOM 271 CB GLN A 18 -14.802 -3.581 -6.044 1.00 0.00 C ATOM 272 CG GLN A 18 -15.801 -4.643 -6.474 1.00 0.00 C ATOM 273 CD GLN A 18 -15.205 -5.639 -7.450 1.00 0.00 C ATOM 274 OE1 GLN A 18 -14.674 -6.676 -7.050 1.00 0.00 O ATOM 275 NE2 GLN A 18 -15.286 -5.325 -8.737 1.00 0.00 N ATOM 0 H GLN A 18 -14.802 -3.754 -3.496 1.00 0.00 H new ATOM 0 HA GLN A 18 -13.299 -5.066 -5.638 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.324 -2.814 -5.472 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -14.396 -3.096 -6.932 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -16.163 -5.174 -5.594 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -16.664 -4.161 -6.933 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -15.735 -4.455 -9.022 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -14.899 -5.954 -9.441 1.00 0.00 H new ATOM 284 N ASP A 19 -11.507 -3.392 -6.075 1.00 0.00 N ATOM 285 CA ASP A 19 -10.338 -2.525 -6.188 1.00 0.00 C ATOM 286 C ASP A 19 -9.623 -2.390 -4.847 1.00 0.00 C ATOM 287 O ASP A 19 -8.954 -1.390 -4.587 1.00 0.00 O ATOM 288 CB ASP A 19 -10.747 -1.145 -6.706 1.00 0.00 C ATOM 289 CG ASP A 19 -11.347 -1.205 -8.097 1.00 0.00 C ATOM 290 OD1 ASP A 19 -12.578 -1.376 -8.207 1.00 0.00 O ATOM 291 OD2 ASP A 19 -10.582 -1.082 -9.077 1.00 0.00 O ATOM 0 H ASP A 19 -11.500 -4.192 -6.708 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.649 -2.981 -6.898 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.469 -0.702 -6.020 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.875 -0.491 -6.717 1.00 0.00 H new ATOM 296 N ALA A 20 -9.765 -3.406 -4.001 1.00 0.00 N ATOM 297 CA ALA A 20 -9.131 -3.400 -2.688 1.00 0.00 C ATOM 298 C ALA A 20 -8.130 -4.542 -2.556 1.00 0.00 C ATOM 299 O ALA A 20 -8.175 -5.512 -3.315 1.00 0.00 O ATOM 300 CB ALA A 20 -10.183 -3.487 -1.593 1.00 0.00 C ATOM 0 H ALA A 20 -10.313 -4.243 -4.201 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.587 -2.462 -2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.695 -3.482 -0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.856 -2.633 -1.667 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.753 -4.409 -1.708 1.00 0.00 H new ATOM 306 N ILE A 21 -7.228 -4.422 -1.587 1.00 0.00 N ATOM 307 CA ILE A 21 -6.214 -5.444 -1.353 1.00 0.00 C ATOM 308 C ILE A 21 -5.967 -5.642 0.138 1.00 0.00 C ATOM 309 O ILE A 21 -5.990 -4.687 0.916 1.00 0.00 O ATOM 310 CB ILE A 21 -4.884 -5.083 -2.044 1.00 0.00 C ATOM 311 CG1 ILE A 21 -3.849 -6.189 -1.818 1.00 0.00 C ATOM 312 CG2 ILE A 21 -4.365 -3.747 -1.528 1.00 0.00 C ATOM 313 CD1 ILE A 21 -2.568 -5.992 -2.599 1.00 0.00 C ATOM 0 H ILE A 21 -7.179 -3.626 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.594 -6.372 -1.779 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.060 -4.992 -3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.612 -6.241 -0.755 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.289 -7.148 -2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.425 -3.505 -2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.097 -2.967 -1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.201 -3.811 -0.452 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.883 -6.814 -2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.792 -5.970 -3.666 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.105 -5.050 -2.306 1.00 0.00 H new ATOM 325 N THR A 22 -5.735 -6.891 0.532 1.00 0.00 N ATOM 326 CA THR A 22 -5.480 -7.216 1.930 1.00 0.00 C ATOM 327 C THR A 22 -4.069 -6.798 2.338 1.00 0.00 C ATOM 328 O THR A 22 -3.124 -6.921 1.559 1.00 0.00 O ATOM 329 CB THR A 22 -5.663 -8.722 2.206 1.00 0.00 C ATOM 330 OG1 THR A 22 -5.481 -8.988 3.602 1.00 0.00 O ATOM 331 CG2 THR A 22 -4.677 -9.555 1.397 1.00 0.00 C ATOM 0 H THR A 22 -5.719 -7.693 -0.097 1.00 0.00 H new ATOM 0 HA THR A 22 -6.208 -6.662 2.522 1.00 0.00 H new ATOM 0 HB THR A 22 -6.674 -8.998 1.907 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.600 -9.946 3.771 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.831 -10.612 1.613 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.835 -9.375 0.334 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.658 -9.274 1.665 1.00 0.00 H new ATOM 339 N LEU A 23 -3.938 -6.299 3.563 1.00 0.00 N ATOM 340 CA LEU A 23 -2.644 -5.864 4.076 1.00 0.00 C ATOM 341 C LEU A 23 -2.477 -6.260 5.539 1.00 0.00 C ATOM 342 O LEU A 23 -3.457 -6.383 6.275 1.00 0.00 O ATOM 343 CB LEU A 23 -2.493 -4.348 3.928 1.00 0.00 C ATOM 344 CG LEU A 23 -2.371 -3.841 2.490 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.355 -2.321 2.463 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.117 -4.397 1.831 1.00 0.00 C ATOM 0 H LEU A 23 -4.711 -6.186 4.218 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.868 -6.358 3.492 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.353 -3.867 4.394 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.610 -4.031 4.484 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.238 -4.189 1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.268 -1.976 1.433 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.280 -1.940 2.896 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.506 -1.956 3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.048 -4.025 0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.239 -4.079 2.393 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.165 -5.486 1.818 1.00 0.00 H new ATOM 358 N ARG A 24 -1.231 -6.459 5.951 1.00 0.00 N ATOM 359 CA ARG A 24 -0.931 -6.839 7.326 1.00 0.00 C ATOM 360 C ARG A 24 -0.131 -5.748 8.028 1.00 0.00 C ATOM 361 O ARG A 24 0.761 -5.140 7.435 1.00 0.00 O ATOM 362 CB ARG A 24 -0.158 -8.160 7.355 1.00 0.00 C ATOM 363 CG ARG A 24 -0.949 -9.335 6.803 1.00 0.00 C ATOM 364 CD ARG A 24 -0.117 -10.608 6.779 1.00 0.00 C ATOM 365 NE ARG A 24 0.382 -10.962 8.105 1.00 0.00 N ATOM 366 CZ ARG A 24 1.183 -11.998 8.340 1.00 0.00 C ATOM 367 NH1 ARG A 24 1.566 -12.785 7.343 1.00 0.00 N ATOM 368 NH2 ARG A 24 1.600 -12.249 9.573 1.00 0.00 N ATOM 0 H ARG A 24 -0.411 -6.363 5.352 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.874 -6.969 7.857 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.761 -8.047 6.779 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.134 -8.379 8.382 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.839 -9.493 7.412 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.290 -9.103 5.794 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.720 -11.428 6.388 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.724 -10.478 6.098 1.00 0.00 H new ATOM 0 HE ARG A 24 0.101 -10.382 8.896 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.246 -12.597 6.393 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.180 -13.578 7.527 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.307 -11.648 10.343 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.214 -13.044 9.752 1.00 0.00 H new ATOM 382 N GLU A 25 -0.458 -5.503 9.293 1.00 0.00 N ATOM 383 CA GLU A 25 0.230 -4.483 10.080 1.00 0.00 C ATOM 384 C GLU A 25 1.725 -4.777 10.167 1.00 0.00 C ATOM 385 O GLU A 25 2.149 -5.681 10.886 1.00 0.00 O ATOM 386 CB GLU A 25 -0.371 -4.407 11.486 1.00 0.00 C ATOM 387 CG GLU A 25 0.311 -3.390 12.388 1.00 0.00 C ATOM 388 CD GLU A 25 -0.301 -3.336 13.774 1.00 0.00 C ATOM 389 OE1 GLU A 25 -0.002 -4.232 14.590 1.00 0.00 O ATOM 390 OE2 GLU A 25 -1.080 -2.397 14.042 1.00 0.00 O ATOM 0 H GLU A 25 -1.195 -5.997 9.796 1.00 0.00 H new ATOM 0 HA GLU A 25 0.098 -3.523 9.582 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.429 -4.157 11.406 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.310 -5.391 11.951 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.369 -3.636 12.472 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.249 -2.403 11.929 1.00 0.00 H new ATOM 397 N GLY A 26 2.518 -4.008 9.425 1.00 0.00 N ATOM 398 CA GLY A 26 3.957 -4.199 9.433 1.00 0.00 C ATOM 399 C GLY A 26 4.511 -4.522 8.059 1.00 0.00 C ATOM 400 O GLY A 26 5.629 -5.020 7.936 1.00 0.00 O ATOM 0 H GLY A 26 2.189 -3.256 8.819 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.437 -3.297 9.811 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.209 -5.006 10.121 1.00 0.00 H new ATOM 404 N GLN A 27 3.727 -4.237 7.023 1.00 0.00 N ATOM 405 CA GLN A 27 4.140 -4.499 5.657 1.00 0.00 C ATOM 406 C GLN A 27 4.616 -3.220 4.972 1.00 0.00 C ATOM 407 O GLN A 27 4.064 -2.142 5.193 1.00 0.00 O ATOM 408 CB GLN A 27 2.971 -5.100 4.886 1.00 0.00 C ATOM 409 CG GLN A 27 3.173 -6.558 4.520 1.00 0.00 C ATOM 410 CD GLN A 27 2.051 -7.106 3.661 1.00 0.00 C ATOM 411 OE1 GLN A 27 1.062 -7.630 4.171 1.00 0.00 O ATOM 412 NE2 GLN A 27 2.202 -6.987 2.346 1.00 0.00 N ATOM 0 H GLN A 27 2.799 -3.823 7.109 1.00 0.00 H new ATOM 0 HA GLN A 27 4.973 -5.201 5.672 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.065 -5.006 5.484 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.812 -4.523 3.975 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.118 -6.667 3.989 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.249 -7.150 5.432 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.039 -6.545 1.967 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.481 -7.338 1.716 1.00 0.00 H new ATOM 421 N TYR A 28 5.645 -3.350 4.139 1.00 0.00 N ATOM 422 CA TYR A 28 6.198 -2.209 3.417 1.00 0.00 C ATOM 423 C TYR A 28 5.711 -2.197 1.971 1.00 0.00 C ATOM 424 O TYR A 28 5.685 -3.236 1.308 1.00 0.00 O ATOM 425 CB TYR A 28 7.727 -2.253 3.446 1.00 0.00 C ATOM 426 CG TYR A 28 8.307 -2.515 4.817 1.00 0.00 C ATOM 427 CD1 TYR A 28 8.383 -1.503 5.767 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.785 -3.773 5.161 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.918 -1.739 7.020 1.00 0.00 C ATOM 430 CE2 TYR A 28 9.321 -4.016 6.411 1.00 0.00 C ATOM 431 CZ TYR A 28 9.385 -2.997 7.336 1.00 0.00 C ATOM 432 OH TYR A 28 9.919 -3.234 8.582 1.00 0.00 O ATOM 0 H TYR A 28 6.113 -4.236 3.947 1.00 0.00 H new ATOM 0 HA TYR A 28 5.856 -1.298 3.909 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.071 -3.029 2.762 1.00 0.00 H new ATOM 0 HB3 TYR A 28 8.115 -1.305 3.073 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.018 -0.516 5.522 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.737 -4.575 4.439 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.970 -0.942 7.747 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.688 -5.000 6.662 1.00 0.00 H new ATOM 0 HH TYR A 28 10.201 -4.171 8.644 1.00 0.00 H new ATOM 442 N VAL A 29 5.331 -1.021 1.482 1.00 0.00 N ATOM 443 CA VAL A 29 4.843 -0.893 0.113 1.00 0.00 C ATOM 444 C VAL A 29 4.970 0.538 -0.410 1.00 0.00 C ATOM 445 O VAL A 29 4.426 1.472 0.172 1.00 0.00 O ATOM 446 CB VAL A 29 3.365 -1.330 0.022 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.571 -0.779 1.195 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.745 -0.885 -1.295 1.00 0.00 C ATOM 0 H VAL A 29 5.351 -0.148 2.009 1.00 0.00 H new ATOM 0 HA VAL A 29 5.463 -1.543 -0.505 1.00 0.00 H new ATOM 0 HB VAL A 29 3.333 -2.419 0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.532 -1.098 1.113 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.993 -1.153 2.128 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.618 0.310 1.187 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.704 -1.205 -1.334 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.793 0.201 -1.371 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.293 -1.332 -2.125 1.00 0.00 H new ATOM 458 N GLU A 30 5.682 0.693 -1.526 1.00 0.00 N ATOM 459 CA GLU A 30 5.859 2.001 -2.149 1.00 0.00 C ATOM 460 C GLU A 30 4.670 2.330 -3.049 1.00 0.00 C ATOM 461 O GLU A 30 4.003 1.432 -3.562 1.00 0.00 O ATOM 462 CB GLU A 30 7.155 2.043 -2.965 1.00 0.00 C ATOM 463 CG GLU A 30 7.195 1.045 -4.112 1.00 0.00 C ATOM 464 CD GLU A 30 7.488 -0.368 -3.649 1.00 0.00 C ATOM 465 OE1 GLU A 30 8.668 -0.671 -3.372 1.00 0.00 O ATOM 466 OE2 GLU A 30 6.538 -1.175 -3.564 1.00 0.00 O ATOM 0 H GLU A 30 6.145 -0.072 -2.016 1.00 0.00 H new ATOM 0 HA GLU A 30 5.921 2.746 -1.356 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.288 3.048 -3.366 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.997 1.851 -2.300 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.239 1.060 -4.635 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.956 1.353 -4.829 1.00 0.00 H new ATOM 473 N VAL A 31 4.407 3.621 -3.234 1.00 0.00 N ATOM 474 CA VAL A 31 3.294 4.064 -4.067 1.00 0.00 C ATOM 475 C VAL A 31 3.730 4.262 -5.518 1.00 0.00 C ATOM 476 O VAL A 31 4.856 4.684 -5.787 1.00 0.00 O ATOM 477 CB VAL A 31 2.680 5.372 -3.534 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.672 6.520 -3.647 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.390 5.692 -4.271 1.00 0.00 C ATOM 0 H VAL A 31 4.950 4.378 -2.818 1.00 0.00 H new ATOM 0 HA VAL A 31 2.539 3.279 -4.029 1.00 0.00 H new ATOM 0 HB VAL A 31 2.445 5.237 -2.478 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.216 7.433 -3.265 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.564 6.288 -3.065 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.947 6.662 -4.692 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.969 6.619 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.597 5.806 -5.335 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.677 4.881 -4.125 1.00 0.00 H new ATOM 489 N LEU A 32 2.831 3.949 -6.452 1.00 0.00 N ATOM 490 CA LEU A 32 3.124 4.082 -7.876 1.00 0.00 C ATOM 491 C LEU A 32 2.701 5.447 -8.420 1.00 0.00 C ATOM 492 O LEU A 32 3.529 6.341 -8.595 1.00 0.00 O ATOM 493 CB LEU A 32 2.411 2.987 -8.676 1.00 0.00 C ATOM 494 CG LEU A 32 2.699 1.549 -8.244 1.00 0.00 C ATOM 495 CD1 LEU A 32 1.928 0.578 -9.125 1.00 0.00 C ATOM 496 CD2 LEU A 32 4.191 1.252 -8.302 1.00 0.00 C ATOM 0 H LEU A 32 1.894 3.602 -6.246 1.00 0.00 H new ATOM 0 HA LEU A 32 4.204 3.982 -7.988 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.336 3.157 -8.610 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.687 3.093 -9.725 1.00 0.00 H new ATOM 0 HG LEU A 32 2.372 1.426 -7.211 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.139 -0.444 -8.811 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.860 0.773 -9.033 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.233 0.708 -10.163 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.370 0.223 -7.990 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.550 1.389 -9.322 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.723 1.931 -7.636 1.00 0.00 H new ATOM 508 N ASP A 33 1.403 5.593 -8.686 1.00 0.00 N ATOM 509 CA ASP A 33 0.861 6.831 -9.239 1.00 0.00 C ATOM 510 C ASP A 33 0.647 7.898 -8.167 1.00 0.00 C ATOM 511 O ASP A 33 1.418 8.853 -8.074 1.00 0.00 O ATOM 512 CB ASP A 33 -0.459 6.547 -9.958 1.00 0.00 C ATOM 513 CG ASP A 33 -1.057 7.790 -10.585 1.00 0.00 C ATOM 514 OD1 ASP A 33 -0.708 8.097 -11.744 1.00 0.00 O ATOM 515 OD2 ASP A 33 -1.873 8.458 -9.917 1.00 0.00 O ATOM 0 H ASP A 33 0.706 4.865 -8.526 1.00 0.00 H new ATOM 0 HA ASP A 33 1.593 7.219 -9.947 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.294 5.797 -10.732 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.171 6.123 -9.250 1.00 0.00 H new ATOM 520 N ALA A 34 -0.408 7.730 -7.369 1.00 0.00 N ATOM 521 CA ALA A 34 -0.743 8.684 -6.312 1.00 0.00 C ATOM 522 C ALA A 34 -1.203 10.013 -6.903 1.00 0.00 C ATOM 523 O ALA A 34 -0.412 10.747 -7.494 1.00 0.00 O ATOM 524 CB ALA A 34 0.441 8.904 -5.381 1.00 0.00 C ATOM 0 H ALA A 34 -1.048 6.938 -7.435 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.563 8.261 -5.732 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.165 9.617 -4.604 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.723 7.957 -4.921 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.284 9.295 -5.951 1.00 0.00 H new ATOM 530 N ALA A 35 -2.488 10.316 -6.740 1.00 0.00 N ATOM 531 CA ALA A 35 -3.052 11.557 -7.259 1.00 0.00 C ATOM 532 C ALA A 35 -4.349 11.916 -6.541 1.00 0.00 C ATOM 533 O ALA A 35 -4.428 12.934 -5.852 1.00 0.00 O ATOM 534 CB ALA A 35 -3.291 11.442 -8.757 1.00 0.00 C ATOM 0 H ALA A 35 -3.157 9.720 -6.253 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.334 12.356 -7.076 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.712 12.375 -9.131 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.346 11.242 -9.262 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.987 10.626 -8.953 1.00 0.00 H new ATOM 540 N HIS A 36 -5.365 11.074 -6.706 1.00 0.00 N ATOM 541 CA HIS A 36 -6.660 11.303 -6.074 1.00 0.00 C ATOM 542 C HIS A 36 -6.530 11.309 -4.551 1.00 0.00 C ATOM 543 O HIS A 36 -6.140 10.305 -3.955 1.00 0.00 O ATOM 544 CB HIS A 36 -7.656 10.227 -6.508 1.00 0.00 C ATOM 545 CG HIS A 36 -7.929 10.227 -7.980 1.00 0.00 C ATOM 546 ND1 HIS A 36 -9.018 10.857 -8.544 1.00 0.00 N ATOM 547 CD2 HIS A 36 -7.246 9.670 -9.008 1.00 0.00 C ATOM 548 CE1 HIS A 36 -8.995 10.688 -9.854 1.00 0.00 C ATOM 549 NE2 HIS A 36 -7.930 9.971 -10.161 1.00 0.00 N ATOM 0 H HIS A 36 -5.316 10.227 -7.272 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.026 12.279 -6.392 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.272 9.249 -6.217 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -8.594 10.373 -5.972 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -6.334 9.096 -8.935 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.723 11.071 -10.554 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -7.659 9.686 -11.102 1.00 0.00 H new ATOM 558 N PRO A 37 -6.858 12.442 -3.894 1.00 0.00 N ATOM 559 CA PRO A 37 -6.770 12.564 -2.431 1.00 0.00 C ATOM 560 C PRO A 37 -7.527 11.457 -1.702 1.00 0.00 C ATOM 561 O PRO A 37 -7.179 11.093 -0.579 1.00 0.00 O ATOM 562 CB PRO A 37 -7.421 13.922 -2.162 1.00 0.00 C ATOM 563 CG PRO A 37 -7.180 14.688 -3.397 1.00 0.00 C ATOM 564 CD PRO A 37 -7.338 13.696 -4.513 1.00 0.00 C ATOM 0 HA PRO A 37 -5.744 12.481 -2.074 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -8.487 13.820 -1.958 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.977 14.412 -1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.890 15.509 -3.496 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.183 15.128 -3.399 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.374 13.616 -4.842 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.747 13.970 -5.387 1.00 0.00 H new ATOM 572 N LEU A 38 -8.558 10.924 -2.350 1.00 0.00 N ATOM 573 CA LEU A 38 -9.363 9.860 -1.761 1.00 0.00 C ATOM 574 C LEU A 38 -8.540 8.589 -1.573 1.00 0.00 C ATOM 575 O LEU A 38 -8.424 8.072 -0.462 1.00 0.00 O ATOM 576 CB LEU A 38 -10.586 9.565 -2.635 1.00 0.00 C ATOM 577 CG LEU A 38 -11.627 10.686 -2.703 1.00 0.00 C ATOM 578 CD1 LEU A 38 -11.174 11.785 -3.653 1.00 0.00 C ATOM 579 CD2 LEU A 38 -12.978 10.133 -3.129 1.00 0.00 C ATOM 0 H LEU A 38 -8.855 11.211 -3.282 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.700 10.201 -0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.245 9.347 -3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -11.071 8.663 -2.260 1.00 0.00 H new ATOM 0 HG LEU A 38 -11.730 11.118 -1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.928 12.571 -3.686 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -10.230 12.202 -3.303 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.039 11.370 -4.652 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -13.706 10.943 -3.172 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -12.889 9.673 -4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -13.309 9.386 -2.408 1.00 0.00 H new ATOM 591 N ARG A 39 -7.970 8.090 -2.666 1.00 0.00 N ATOM 592 CA ARG A 39 -7.160 6.877 -2.619 1.00 0.00 C ATOM 593 C ARG A 39 -5.987 6.962 -3.592 1.00 0.00 C ATOM 594 O ARG A 39 -6.096 7.567 -4.659 1.00 0.00 O ATOM 595 CB ARG A 39 -8.017 5.654 -2.949 1.00 0.00 C ATOM 596 CG ARG A 39 -8.686 5.734 -4.311 1.00 0.00 C ATOM 597 CD ARG A 39 -9.465 4.467 -4.628 1.00 0.00 C ATOM 598 NE ARG A 39 -10.176 4.569 -5.899 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.178 3.769 -6.251 1.00 0.00 C ATOM 600 NH1 ARG A 39 -11.586 2.811 -5.429 1.00 0.00 N ATOM 601 NH2 ARG A 39 -11.775 3.929 -7.424 1.00 0.00 N ATOM 0 H ARG A 39 -8.054 8.506 -3.594 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.764 6.777 -1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.392 4.761 -2.911 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.783 5.539 -2.182 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.359 6.591 -4.337 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.930 5.899 -5.079 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.781 3.619 -4.662 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.178 4.270 -3.828 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.888 5.295 -6.554 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.131 2.687 -4.525 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.355 2.199 -5.701 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.466 4.666 -8.057 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.544 3.315 -7.693 1.00 0.00 H new ATOM 615 N TRP A 40 -4.868 6.351 -3.217 1.00 0.00 N ATOM 616 CA TRP A 40 -3.676 6.353 -4.058 1.00 0.00 C ATOM 617 C TRP A 40 -3.373 4.954 -4.580 1.00 0.00 C ATOM 618 O TRP A 40 -3.704 3.955 -3.942 1.00 0.00 O ATOM 619 CB TRP A 40 -2.470 6.890 -3.283 1.00 0.00 C ATOM 620 CG TRP A 40 -2.567 8.350 -2.949 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.308 9.295 -3.600 1.00 0.00 C ATOM 622 CD2 TRP A 40 -1.889 9.031 -1.889 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.137 10.521 -3.003 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.269 10.385 -1.951 1.00 0.00 C ATOM 625 CE3 TRP A 40 -0.998 8.628 -0.889 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -1.789 11.336 -1.053 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.522 9.573 0.000 1.00 0.00 C ATOM 628 CH2 TRP A 40 -0.919 10.913 -0.087 1.00 0.00 C ATOM 0 H TRP A 40 -4.761 5.848 -2.336 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.871 7.006 -4.908 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.361 6.322 -2.359 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.567 6.720 -3.870 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.936 9.106 -4.458 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.583 11.390 -3.295 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.687 7.596 -0.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.093 12.370 -1.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.168 9.273 0.775 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.530 11.627 0.624 1.00 0.00 H new ATOM 639 N LEU A 41 -2.741 4.893 -5.748 1.00 0.00 N ATOM 640 CA LEU A 41 -2.385 3.621 -6.363 1.00 0.00 C ATOM 641 C LEU A 41 -1.086 3.080 -5.775 1.00 0.00 C ATOM 642 O LEU A 41 0.003 3.500 -6.165 1.00 0.00 O ATOM 643 CB LEU A 41 -2.240 3.791 -7.879 1.00 0.00 C ATOM 644 CG LEU A 41 -1.765 2.545 -8.632 1.00 0.00 C ATOM 645 CD1 LEU A 41 -2.786 1.425 -8.512 1.00 0.00 C ATOM 646 CD2 LEU A 41 -1.502 2.874 -10.094 1.00 0.00 C ATOM 0 H LEU A 41 -2.465 5.713 -6.288 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.182 2.907 -6.157 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.203 4.098 -8.288 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.538 4.602 -8.072 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.832 2.207 -8.182 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.430 0.549 -9.054 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.925 1.170 -7.461 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.736 1.752 -8.935 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.165 1.977 -10.614 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.420 3.238 -10.556 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -0.732 3.643 -10.161 1.00 0.00 H new ATOM 658 N VAL A 42 -1.206 2.150 -4.830 1.00 0.00 N ATOM 659 CA VAL A 42 -0.036 1.555 -4.194 1.00 0.00 C ATOM 660 C VAL A 42 0.220 0.148 -4.724 1.00 0.00 C ATOM 661 O VAL A 42 -0.697 -0.530 -5.187 1.00 0.00 O ATOM 662 CB VAL A 42 -0.191 1.498 -2.661 1.00 0.00 C ATOM 663 CG1 VAL A 42 -0.398 2.894 -2.092 1.00 0.00 C ATOM 664 CG2 VAL A 42 -1.341 0.582 -2.269 1.00 0.00 C ATOM 0 H VAL A 42 -2.099 1.794 -4.490 1.00 0.00 H new ATOM 0 HA VAL A 42 0.814 2.193 -4.438 1.00 0.00 H new ATOM 0 HB VAL A 42 0.727 1.089 -2.240 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.505 2.833 -1.009 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.462 3.518 -2.337 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.299 3.332 -2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.432 0.557 -1.183 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.268 0.956 -2.702 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -1.147 -0.424 -2.640 1.00 0.00 H new ATOM 674 N ARG A 43 1.476 -0.283 -4.654 1.00 0.00 N ATOM 675 CA ARG A 43 1.859 -1.607 -5.130 1.00 0.00 C ATOM 676 C ARG A 43 2.910 -2.228 -4.217 1.00 0.00 C ATOM 677 O ARG A 43 4.048 -1.764 -4.164 1.00 0.00 O ATOM 678 CB ARG A 43 2.400 -1.511 -6.556 1.00 0.00 C ATOM 679 CG ARG A 43 3.008 -2.802 -7.078 1.00 0.00 C ATOM 680 CD ARG A 43 3.696 -2.584 -8.415 1.00 0.00 C ATOM 681 NE ARG A 43 4.383 -3.783 -8.882 1.00 0.00 N ATOM 682 CZ ARG A 43 5.331 -3.775 -9.814 1.00 0.00 C ATOM 683 NH1 ARG A 43 5.705 -2.632 -10.375 1.00 0.00 N ATOM 684 NH2 ARG A 43 5.909 -4.910 -10.186 1.00 0.00 N ATOM 0 H ARG A 43 2.246 0.266 -4.272 1.00 0.00 H new ATOM 0 HA ARG A 43 0.975 -2.245 -5.121 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.591 -1.209 -7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.154 -0.725 -6.595 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.727 -3.187 -6.355 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.229 -3.557 -7.186 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.958 -2.278 -9.156 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.413 -1.768 -8.324 1.00 0.00 H new ATOM 0 HE ARG A 43 4.121 -4.679 -8.470 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.265 -1.757 -10.091 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.433 -2.629 -11.090 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.626 -5.791 -9.757 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.636 -4.902 -10.901 1.00 0.00 H new ATOM 698 N THR A 44 2.523 -3.280 -3.506 1.00 0.00 N ATOM 699 CA THR A 44 3.436 -3.960 -2.595 1.00 0.00 C ATOM 700 C THR A 44 4.615 -4.563 -3.351 1.00 0.00 C ATOM 701 O THR A 44 4.432 -5.340 -4.287 1.00 0.00 O ATOM 702 CB THR A 44 2.722 -5.073 -1.809 1.00 0.00 C ATOM 703 OG1 THR A 44 2.237 -6.078 -2.707 1.00 0.00 O ATOM 704 CG2 THR A 44 1.564 -4.506 -1.001 1.00 0.00 C ATOM 0 H THR A 44 1.585 -3.680 -3.542 1.00 0.00 H new ATOM 0 HA THR A 44 3.801 -3.209 -1.894 1.00 0.00 H new ATOM 0 HB THR A 44 3.441 -5.519 -1.122 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.554 -5.691 -3.293 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.074 -5.311 -0.453 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.941 -3.765 -0.296 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.847 -4.036 -1.674 1.00 0.00 H new ATOM 712 N LYS A 45 5.823 -4.199 -2.937 1.00 0.00 N ATOM 713 CA LYS A 45 7.031 -4.708 -3.576 1.00 0.00 C ATOM 714 C LYS A 45 7.186 -6.209 -3.322 1.00 0.00 C ATOM 715 O LYS A 45 7.079 -6.661 -2.182 1.00 0.00 O ATOM 716 CB LYS A 45 8.263 -3.959 -3.064 1.00 0.00 C ATOM 717 CG LYS A 45 8.250 -3.710 -1.564 1.00 0.00 C ATOM 718 CD LYS A 45 9.635 -3.367 -1.042 1.00 0.00 C ATOM 719 CE LYS A 45 9.648 -3.264 0.475 1.00 0.00 C ATOM 720 NZ LYS A 45 11.008 -2.960 0.998 1.00 0.00 N ATOM 0 H LYS A 45 5.992 -3.555 -2.164 1.00 0.00 H new ATOM 0 HA LYS A 45 6.942 -4.545 -4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 45 9.156 -4.529 -3.321 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.336 -3.002 -3.581 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.563 -2.896 -1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.876 -4.596 -1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 45 10.345 -4.130 -1.362 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.965 -2.423 -1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.954 -2.485 0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.294 -4.201 0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.975 -2.898 2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.665 -3.716 0.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.336 -2.054 0.607 1.00 0.00 H new ATOM 734 N PRO A 46 7.438 -7.005 -4.381 1.00 0.00 N ATOM 735 CA PRO A 46 7.599 -8.457 -4.248 1.00 0.00 C ATOM 736 C PRO A 46 8.857 -8.835 -3.476 1.00 0.00 C ATOM 737 O PRO A 46 9.672 -7.977 -3.134 1.00 0.00 O ATOM 738 CB PRO A 46 7.698 -8.945 -5.697 1.00 0.00 C ATOM 739 CG PRO A 46 8.175 -7.761 -6.466 1.00 0.00 C ATOM 740 CD PRO A 46 7.587 -6.560 -5.780 1.00 0.00 C ATOM 0 HA PRO A 46 6.776 -8.903 -3.690 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.392 -9.781 -5.786 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.732 -9.292 -6.064 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.264 -7.713 -6.473 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.852 -7.814 -7.506 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.242 -5.692 -5.858 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.629 -6.277 -6.216 1.00 0.00 H new ATOM 806 N PRO A 51 4.882 -13.228 -6.561 1.00 0.00 N ATOM 807 CA PRO A 51 4.122 -12.310 -7.418 1.00 0.00 C ATOM 808 C PRO A 51 3.618 -11.090 -6.655 1.00 0.00 C ATOM 809 O PRO A 51 2.954 -11.220 -5.626 1.00 0.00 O ATOM 810 CB PRO A 51 2.942 -13.164 -7.907 1.00 0.00 C ATOM 811 CG PRO A 51 2.902 -14.336 -6.984 1.00 0.00 C ATOM 812 CD PRO A 51 4.322 -14.588 -6.598 1.00 0.00 C ATOM 0 HA PRO A 51 4.734 -11.908 -8.225 1.00 0.00 H new ATOM 0 HB2 PRO A 51 2.008 -12.603 -7.872 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.086 -13.480 -8.940 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.289 -14.125 -6.108 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.468 -15.207 -7.475 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.399 -15.086 -5.631 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.835 -15.220 -7.323 1.00 0.00 H new ATOM 820 N SER A 52 3.940 -9.905 -7.166 1.00 0.00 N ATOM 821 CA SER A 52 3.523 -8.659 -6.533 1.00 0.00 C ATOM 822 C SER A 52 2.011 -8.473 -6.632 1.00 0.00 C ATOM 823 O SER A 52 1.366 -9.019 -7.527 1.00 0.00 O ATOM 824 CB SER A 52 4.235 -7.470 -7.183 1.00 0.00 C ATOM 825 OG SER A 52 3.935 -7.389 -8.566 1.00 0.00 O ATOM 0 H SER A 52 4.489 -9.782 -8.017 1.00 0.00 H new ATOM 0 HA SER A 52 3.796 -8.710 -5.479 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.934 -6.547 -6.688 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.312 -7.568 -7.047 1.00 0.00 H new ATOM 0 HG SER A 52 4.763 -7.460 -9.085 1.00 0.00 H new ATOM 831 N ARG A 53 1.456 -7.703 -5.702 1.00 0.00 N ATOM 832 CA ARG A 53 0.020 -7.440 -5.680 1.00 0.00 C ATOM 833 C ARG A 53 -0.255 -5.945 -5.572 1.00 0.00 C ATOM 834 O ARG A 53 0.178 -5.291 -4.623 1.00 0.00 O ATOM 835 CB ARG A 53 -0.636 -8.177 -4.515 1.00 0.00 C ATOM 836 CG ARG A 53 -0.528 -9.688 -4.620 1.00 0.00 C ATOM 837 CD ARG A 53 -1.517 -10.376 -3.698 1.00 0.00 C ATOM 838 NE ARG A 53 -1.273 -10.055 -2.294 1.00 0.00 N ATOM 839 CZ ARG A 53 -2.031 -10.496 -1.293 1.00 0.00 C ATOM 840 NH1 ARG A 53 -3.075 -11.275 -1.540 1.00 0.00 N ATOM 841 NH2 ARG A 53 -1.744 -10.158 -0.044 1.00 0.00 N ATOM 0 H ARG A 53 1.979 -7.249 -4.953 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.406 -7.803 -6.615 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.175 -7.851 -3.583 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.688 -7.898 -4.465 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -0.711 -9.997 -5.649 1.00 0.00 H new ATOM 0 HG3 ARG A 53 0.485 -10.001 -4.368 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.530 -10.078 -3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.454 -11.455 -3.839 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.477 -9.459 -2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.299 -11.538 -2.500 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.654 -11.611 -0.770 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.941 -9.559 0.151 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.326 -10.497 0.722 1.00 0.00 H new ATOM 855 N GLN A 54 -0.978 -5.408 -6.550 1.00 0.00 N ATOM 856 CA GLN A 54 -1.308 -3.988 -6.566 1.00 0.00 C ATOM 857 C GLN A 54 -2.784 -3.766 -6.249 1.00 0.00 C ATOM 858 O GLN A 54 -3.659 -4.362 -6.875 1.00 0.00 O ATOM 859 CB GLN A 54 -0.960 -3.386 -7.931 1.00 0.00 C ATOM 860 CG GLN A 54 -1.407 -1.943 -8.105 1.00 0.00 C ATOM 861 CD GLN A 54 -2.806 -1.830 -8.679 1.00 0.00 C ATOM 862 OE1 GLN A 54 -3.789 -1.748 -7.943 1.00 0.00 O ATOM 863 NE2 GLN A 54 -2.902 -1.828 -10.003 1.00 0.00 N ATOM 0 H GLN A 54 -1.346 -5.935 -7.342 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.720 -3.489 -5.796 1.00 0.00 H new ATOM 0 HB2 GLN A 54 0.119 -3.441 -8.076 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.418 -3.994 -8.712 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.372 -1.437 -7.140 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.706 -1.426 -8.761 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.061 -1.898 -10.575 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.817 -1.757 -10.448 1.00 0.00 H new ATOM 872 N GLY A 55 -3.048 -2.904 -5.272 1.00 0.00 N ATOM 873 CA GLY A 55 -4.417 -2.611 -4.887 1.00 0.00 C ATOM 874 C GLY A 55 -4.568 -1.219 -4.308 1.00 0.00 C ATOM 875 O GLY A 55 -3.633 -0.684 -3.715 1.00 0.00 O ATOM 0 H GLY A 55 -2.337 -2.402 -4.739 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.066 -2.712 -5.757 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.750 -3.345 -4.153 1.00 0.00 H new ATOM 879 N TRP A 56 -5.747 -0.631 -4.478 1.00 0.00 N ATOM 880 CA TRP A 56 -6.013 0.707 -3.960 1.00 0.00 C ATOM 881 C TRP A 56 -6.395 0.644 -2.485 1.00 0.00 C ATOM 882 O TRP A 56 -7.284 -0.115 -2.098 1.00 0.00 O ATOM 883 CB TRP A 56 -7.132 1.378 -4.759 1.00 0.00 C ATOM 884 CG TRP A 56 -6.851 1.468 -6.228 1.00 0.00 C ATOM 885 CD1 TRP A 56 -6.879 0.448 -7.134 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.505 2.648 -6.962 1.00 0.00 C ATOM 887 NE1 TRP A 56 -6.567 0.920 -8.387 1.00 0.00 N ATOM 888 CE2 TRP A 56 -6.336 2.268 -8.307 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.323 3.989 -6.613 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -5.993 3.181 -9.301 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -5.984 4.895 -7.601 1.00 0.00 C ATOM 892 CH2 TRP A 56 -5.821 4.487 -8.931 1.00 0.00 C ATOM 0 H TRP A 56 -6.532 -1.058 -4.969 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.103 1.298 -4.062 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.058 0.823 -4.608 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.295 2.382 -4.367 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -7.112 -0.580 -6.901 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -6.516 0.358 -9.237 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.445 4.312 -5.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -5.867 2.869 -10.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.843 5.934 -7.343 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -5.554 5.218 -9.680 1.00 0.00 H new ATOM 903 N VAL A 57 -5.723 1.446 -1.665 1.00 0.00 N ATOM 904 CA VAL A 57 -5.996 1.474 -0.231 1.00 0.00 C ATOM 905 C VAL A 57 -6.161 2.903 0.274 1.00 0.00 C ATOM 906 O VAL A 57 -5.910 3.863 -0.455 1.00 0.00 O ATOM 907 CB VAL A 57 -4.873 0.785 0.567 1.00 0.00 C ATOM 908 CG1 VAL A 57 -4.769 -0.683 0.187 1.00 0.00 C ATOM 909 CG2 VAL A 57 -3.547 1.496 0.343 1.00 0.00 C ATOM 0 H VAL A 57 -4.987 2.084 -1.967 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.928 0.931 -0.078 1.00 0.00 H new ATOM 0 HB VAL A 57 -5.118 0.844 1.628 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.970 -1.152 0.762 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -5.713 -1.183 0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -4.549 -0.769 -0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.765 0.996 0.914 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.295 1.470 -0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.630 2.532 0.671 1.00 0.00 H new ATOM 919 N SER A 58 -6.582 3.034 1.528 1.00 0.00 N ATOM 920 CA SER A 58 -6.783 4.345 2.135 1.00 0.00 C ATOM 921 C SER A 58 -5.488 4.856 2.769 1.00 0.00 C ATOM 922 O SER A 58 -4.990 4.262 3.726 1.00 0.00 O ATOM 923 CB SER A 58 -7.884 4.272 3.195 1.00 0.00 C ATOM 924 OG SER A 58 -9.101 3.810 2.637 1.00 0.00 O ATOM 0 H SER A 58 -6.791 2.248 2.144 1.00 0.00 H new ATOM 0 HA SER A 58 -7.083 5.040 1.351 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.574 3.606 4.000 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.034 5.257 3.636 1.00 0.00 H new ATOM 0 HG SER A 58 -9.787 3.771 3.336 1.00 0.00 H new ATOM 930 N PRO A 59 -4.923 5.964 2.249 1.00 0.00 N ATOM 931 CA PRO A 59 -3.681 6.535 2.782 1.00 0.00 C ATOM 932 C PRO A 59 -3.883 7.194 4.144 1.00 0.00 C ATOM 933 O PRO A 59 -2.931 7.673 4.759 1.00 0.00 O ATOM 934 CB PRO A 59 -3.291 7.580 1.737 1.00 0.00 C ATOM 935 CG PRO A 59 -4.576 7.973 1.096 1.00 0.00 C ATOM 936 CD PRO A 59 -5.439 6.741 1.104 1.00 0.00 C ATOM 0 HA PRO A 59 -2.920 5.772 2.945 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.800 8.437 2.198 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.594 7.169 1.007 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.052 8.786 1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.412 8.327 0.078 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.493 6.990 1.231 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -5.353 6.185 0.170 1.00 0.00 H new ATOM 944 N ALA A 60 -5.129 7.212 4.606 1.00 0.00 N ATOM 945 CA ALA A 60 -5.459 7.812 5.893 1.00 0.00 C ATOM 946 C ALA A 60 -4.895 6.987 7.047 1.00 0.00 C ATOM 947 O ALA A 60 -4.858 7.445 8.190 1.00 0.00 O ATOM 948 CB ALA A 60 -6.967 7.955 6.034 1.00 0.00 C ATOM 0 H ALA A 60 -5.927 6.818 4.108 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.003 8.801 5.932 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.201 8.404 6.999 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.348 8.591 5.235 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.433 6.972 5.969 1.00 0.00 H new ATOM 954 N TYR A 61 -4.458 5.770 6.739 1.00 0.00 N ATOM 955 CA TYR A 61 -3.897 4.880 7.749 1.00 0.00 C ATOM 956 C TYR A 61 -2.449 4.528 7.423 1.00 0.00 C ATOM 957 O TYR A 61 -1.886 3.590 7.988 1.00 0.00 O ATOM 958 CB TYR A 61 -4.736 3.605 7.852 1.00 0.00 C ATOM 959 CG TYR A 61 -6.164 3.854 8.281 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.467 4.178 9.599 1.00 0.00 C ATOM 961 CD2 TYR A 61 -7.210 3.769 7.371 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.770 4.408 9.996 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.517 4.000 7.761 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.791 4.318 9.073 1.00 0.00 C ATOM 965 OH TYR A 61 -10.089 4.549 9.466 1.00 0.00 O ATOM 0 H TYR A 61 -4.482 5.378 5.798 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.915 5.399 8.708 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.738 3.102 6.885 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -4.265 2.926 8.563 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.670 4.251 10.324 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.999 3.518 6.342 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -7.988 4.657 11.024 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.319 3.931 7.040 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.687 4.447 8.696 1.00 0.00 H new ATOM 975 N LEU A 62 -1.851 5.288 6.511 1.00 0.00 N ATOM 976 CA LEU A 62 -0.467 5.059 6.109 1.00 0.00 C ATOM 977 C LEU A 62 0.465 6.094 6.732 1.00 0.00 C ATOM 978 O LEU A 62 0.034 7.181 7.118 1.00 0.00 O ATOM 979 CB LEU A 62 -0.344 5.096 4.583 1.00 0.00 C ATOM 980 CG LEU A 62 -0.349 3.728 3.892 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.577 2.923 4.290 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.292 3.899 2.382 1.00 0.00 C ATOM 0 H LEU A 62 -2.304 6.069 6.036 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.172 4.073 6.468 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.166 5.690 4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.579 5.613 4.322 1.00 0.00 H new ATOM 0 HG LEU A 62 0.535 3.179 4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.557 1.956 3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.578 2.770 5.369 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.477 3.465 4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.296 2.919 1.904 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.158 4.469 2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.620 4.431 2.110 1.00 0.00 H new ATOM 994 N ASP A 63 1.744 5.745 6.827 1.00 0.00 N ATOM 995 CA ASP A 63 2.744 6.639 7.400 1.00 0.00 C ATOM 996 C ASP A 63 3.940 6.785 6.464 1.00 0.00 C ATOM 997 O ASP A 63 4.574 5.797 6.093 1.00 0.00 O ATOM 998 CB ASP A 63 3.206 6.117 8.761 1.00 0.00 C ATOM 999 CG ASP A 63 2.073 6.037 9.765 1.00 0.00 C ATOM 1000 OD1 ASP A 63 1.397 4.988 9.816 1.00 0.00 O ATOM 1001 OD2 ASP A 63 1.860 7.026 10.498 1.00 0.00 O ATOM 0 H ASP A 63 2.113 4.847 6.514 1.00 0.00 H new ATOM 0 HA ASP A 63 2.287 7.619 7.533 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.648 5.128 8.637 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.988 6.769 9.151 1.00 0.00 H new ATOM 1006 N ARG A 64 4.241 8.024 6.085 1.00 0.00 N ATOM 1007 CA ARG A 64 5.360 8.301 5.190 1.00 0.00 C ATOM 1008 C ARG A 64 6.685 7.914 5.837 1.00 0.00 C ATOM 1009 O ARG A 64 7.065 8.462 6.873 1.00 0.00 O ATOM 1010 CB ARG A 64 5.376 9.782 4.805 1.00 0.00 C ATOM 1011 CG ARG A 64 6.510 10.155 3.863 1.00 0.00 C ATOM 1012 CD ARG A 64 6.452 11.623 3.477 1.00 0.00 C ATOM 1013 NE ARG A 64 6.516 12.500 4.643 1.00 0.00 N ATOM 1014 CZ ARG A 64 5.898 13.676 4.716 1.00 0.00 C ATOM 1015 NH1 ARG A 64 5.161 14.105 3.700 1.00 0.00 N ATOM 1016 NH2 ARG A 64 6.014 14.421 5.807 1.00 0.00 N ATOM 0 H ARG A 64 3.726 8.852 6.384 1.00 0.00 H new ATOM 0 HA ARG A 64 5.231 7.701 4.290 1.00 0.00 H new ATOM 0 HB2 ARG A 64 4.426 10.037 4.335 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.455 10.383 5.711 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.466 9.941 4.340 1.00 0.00 H new ATOM 0 HG3 ARG A 64 6.456 9.539 2.965 1.00 0.00 H new ATOM 0 HD2 ARG A 64 7.278 11.854 2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.531 11.817 2.928 1.00 0.00 H new ATOM 0 HE ARG A 64 7.065 12.194 5.446 1.00 0.00 H new ATOM 0 HH11 ARG A 64 5.067 13.533 2.861 1.00 0.00 H new ATOM 0 HH12 ARG A 64 4.688 15.007 3.758 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.577 14.093 6.591 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.540 15.322 5.862 1.00 0.00 H new ATOM 1030 N ARG A 65 7.383 6.966 5.218 1.00 0.00 N ATOM 1031 CA ARG A 65 8.669 6.505 5.729 1.00 0.00 C ATOM 1032 C ARG A 65 9.636 6.237 4.581 1.00 0.00 C ATOM 1033 O ARG A 65 9.328 5.480 3.660 1.00 0.00 O ATOM 1034 CB ARG A 65 8.486 5.239 6.568 1.00 0.00 C ATOM 1035 CG ARG A 65 9.731 4.839 7.343 1.00 0.00 C ATOM 1036 CD ARG A 65 9.444 3.700 8.307 1.00 0.00 C ATOM 1037 NE ARG A 65 8.339 4.016 9.208 1.00 0.00 N ATOM 1038 CZ ARG A 65 8.275 3.606 10.472 1.00 0.00 C ATOM 1039 NH1 ARG A 65 9.247 2.865 10.984 1.00 0.00 N ATOM 1040 NH2 ARG A 65 7.234 3.938 11.224 1.00 0.00 N ATOM 0 H ARG A 65 7.079 6.502 4.362 1.00 0.00 H new ATOM 0 HA ARG A 65 9.087 7.288 6.361 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.665 5.393 7.269 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.196 4.417 5.913 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.514 4.539 6.646 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.109 5.699 7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.206 2.798 7.743 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.339 3.484 8.891 1.00 0.00 H new ATOM 0 HE ARG A 65 7.572 4.584 8.847 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.049 2.607 10.408 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.194 2.553 11.954 1.00 0.00 H new ATOM 0 HH21 ARG A 65 6.483 4.507 10.833 1.00 0.00 H new ATOM 0 HH22 ARG A 65 7.184 3.624 12.193 1.00 0.00 H new ATOM 1054 N LEU A 66 10.806 6.865 4.642 1.00 0.00 N ATOM 1055 CA LEU A 66 11.814 6.698 3.602 1.00 0.00 C ATOM 1056 C LEU A 66 12.978 5.845 4.096 1.00 0.00 C ATOM 1057 O LEU A 66 13.596 6.147 5.117 1.00 0.00 O ATOM 1058 CB LEU A 66 12.329 8.063 3.142 1.00 0.00 C ATOM 1059 CG LEU A 66 11.248 9.062 2.725 1.00 0.00 C ATOM 1060 CD1 LEU A 66 11.874 10.396 2.352 1.00 0.00 C ATOM 1061 CD2 LEU A 66 10.427 8.514 1.567 1.00 0.00 C ATOM 0 H LEU A 66 11.079 7.492 5.399 1.00 0.00 H new ATOM 0 HA LEU A 66 11.347 6.186 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.915 8.503 3.949 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.006 7.913 2.301 1.00 0.00 H new ATOM 0 HG LEU A 66 10.580 9.218 3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 66 11.092 11.095 2.058 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.415 10.796 3.209 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.565 10.254 1.521 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.664 9.240 1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.080 8.326 0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.948 7.583 1.869 1.00 0.00 H new