USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 457 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 157:sc= 0.125 (180deg=0.025) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= -1.87 USER MOD Single : A 9 CYS SG : rot -38:sc= -0.022 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.29 USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.232 (180deg=-1.16!) USER MOD Single : A 21 THR OG1 : rot 44:sc= 0.00888 USER MOD Single : A 23 LYS NZ :NH3+ -160:sc=-0.00255 (180deg=-0.196) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot -29:sc= 0.047 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00651 K(o=-0.0065,f=-2.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 16:sc= 0.0262 USER MOD Single : A 53 LYS NZ :NH3+ -168:sc= -0.0117 (180deg=-0.143) USER MOD Single : A 55 GLN : amide:sc= -0.421 X(o=-0.42,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.143 -12.033 5.830 1.00 0.00 N ATOM 2 CA MET A 1 -8.687 -11.762 5.716 1.00 0.00 C ATOM 3 C MET A 1 -8.388 -10.277 5.883 1.00 0.00 C ATOM 4 O MET A 1 -9.272 -9.490 6.222 1.00 0.00 O ATOM 5 CB MET A 1 -8.207 -12.249 4.346 1.00 0.00 C ATOM 6 CG MET A 1 -7.796 -13.712 4.330 1.00 0.00 C ATOM 7 SD MET A 1 -9.178 -14.819 3.985 1.00 0.00 S ATOM 8 CE MET A 1 -8.507 -16.384 4.540 1.00 0.00 C ATOM 0 H1 MET A 1 -10.369 -12.925 5.346 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.405 -12.108 6.834 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.676 -11.256 5.390 1.00 0.00 H new ATOM 0 HA MET A 1 -8.160 -12.293 6.509 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.002 -12.096 3.616 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.361 -11.639 4.029 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.021 -13.859 3.578 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.358 -13.973 5.294 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.247 -17.170 4.391 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.609 -16.618 3.969 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.256 -16.317 5.599 1.00 0.00 H new ATOM 20 N TYR A 2 -7.136 -9.899 5.643 1.00 0.00 N ATOM 21 CA TYR A 2 -6.721 -8.507 5.769 1.00 0.00 C ATOM 22 C TYR A 2 -6.464 -7.883 4.401 1.00 0.00 C ATOM 23 O TYR A 2 -6.141 -8.577 3.437 1.00 0.00 O ATOM 24 CB TYR A 2 -5.461 -8.404 6.632 1.00 0.00 C ATOM 25 CG TYR A 2 -5.741 -8.105 8.087 1.00 0.00 C ATOM 26 CD1 TYR A 2 -6.037 -9.127 8.981 1.00 0.00 C ATOM 27 CD2 TYR A 2 -5.709 -6.802 8.568 1.00 0.00 C ATOM 28 CE1 TYR A 2 -6.293 -8.858 10.312 1.00 0.00 C ATOM 29 CE2 TYR A 2 -5.965 -6.525 9.897 1.00 0.00 C ATOM 30 CZ TYR A 2 -6.255 -7.556 10.764 1.00 0.00 C ATOM 31 OH TYR A 2 -6.510 -7.286 12.089 1.00 0.00 O ATOM 0 H TYR A 2 -6.392 -10.537 5.360 1.00 0.00 H new ATOM 0 HA TYR A 2 -7.531 -7.959 6.250 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.907 -9.340 6.563 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.818 -7.623 6.227 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -6.067 -10.148 8.630 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -5.480 -5.992 7.891 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -6.522 -9.663 10.994 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -5.938 -5.506 10.254 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.442 -6.321 12.245 1.00 0.00 H new ATOM 41 N ILE A 3 -6.628 -6.568 4.325 1.00 0.00 N ATOM 42 CA ILE A 3 -6.409 -5.830 3.089 1.00 0.00 C ATOM 43 C ILE A 3 -5.487 -4.641 3.331 1.00 0.00 C ATOM 44 O ILE A 3 -5.374 -4.156 4.457 1.00 0.00 O ATOM 45 CB ILE A 3 -7.737 -5.315 2.503 1.00 0.00 C ATOM 46 CG1 ILE A 3 -8.570 -4.645 3.595 1.00 0.00 C ATOM 47 CG2 ILE A 3 -8.519 -6.448 1.860 1.00 0.00 C ATOM 48 CD1 ILE A 3 -9.420 -3.505 3.086 1.00 0.00 C ATOM 0 H ILE A 3 -6.915 -5.987 5.113 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.948 -6.517 2.380 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.510 -4.579 1.732 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.216 -5.391 4.059 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -7.904 -4.272 4.373 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -9.453 -6.060 1.453 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.928 -6.888 1.057 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.738 -7.210 2.608 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.985 -3.075 3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -8.779 -2.740 2.648 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -10.111 -3.876 2.329 1.00 0.00 H new ATOM 60 N ILE A 4 -4.850 -4.153 2.272 1.00 0.00 N ATOM 61 CA ILE A 4 -3.965 -3.002 2.386 1.00 0.00 C ATOM 62 C ILE A 4 -4.440 -1.873 1.466 1.00 0.00 C ATOM 63 O ILE A 4 -5.061 -2.121 0.434 1.00 0.00 O ATOM 64 CB ILE A 4 -2.499 -3.392 2.071 1.00 0.00 C ATOM 65 CG1 ILE A 4 -1.853 -4.033 3.302 1.00 0.00 C ATOM 66 CG2 ILE A 4 -1.685 -2.189 1.621 1.00 0.00 C ATOM 67 CD1 ILE A 4 -2.005 -5.536 3.356 1.00 0.00 C ATOM 0 H ILE A 4 -4.930 -4.535 1.330 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.998 -2.646 3.416 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.512 -4.111 1.252 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.792 -3.783 3.316 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.294 -3.600 4.200 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.662 -2.500 1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.129 -1.765 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.679 -1.438 2.411 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.522 -5.918 4.255 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.064 -5.794 3.375 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.538 -5.981 2.477 1.00 0.00 H new ATOM 79 N PHE A 5 -4.192 -0.633 1.872 1.00 0.00 N ATOM 80 CA PHE A 5 -4.630 0.525 1.099 1.00 0.00 C ATOM 81 C PHE A 5 -3.631 1.673 1.225 1.00 0.00 C ATOM 82 O PHE A 5 -2.479 1.460 1.601 1.00 0.00 O ATOM 83 CB PHE A 5 -6.013 0.984 1.567 1.00 0.00 C ATOM 84 CG PHE A 5 -6.377 0.540 2.953 1.00 0.00 C ATOM 85 CD1 PHE A 5 -6.958 -0.699 3.171 1.00 0.00 C ATOM 86 CD2 PHE A 5 -6.164 1.375 4.034 1.00 0.00 C ATOM 87 CE1 PHE A 5 -7.299 -1.102 4.447 1.00 0.00 C ATOM 88 CE2 PHE A 5 -6.513 0.981 5.308 1.00 0.00 C ATOM 89 CZ PHE A 5 -7.073 -0.260 5.517 1.00 0.00 C ATOM 0 H PHE A 5 -3.691 -0.403 2.730 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.688 0.230 0.051 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.055 2.072 1.525 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.762 0.609 0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.146 -1.356 2.335 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.719 2.347 3.879 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.742 -2.074 4.607 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.347 1.646 6.143 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.335 -0.574 6.517 1.00 0.00 H new ATOM 99 N ARG A 6 -4.074 2.890 0.907 1.00 0.00 N ATOM 100 CA ARG A 6 -3.198 4.056 0.979 1.00 0.00 C ATOM 101 C ARG A 6 -3.940 5.286 1.496 1.00 0.00 C ATOM 102 O ARG A 6 -5.030 5.610 1.024 1.00 0.00 O ATOM 103 CB ARG A 6 -2.602 4.357 -0.398 1.00 0.00 C ATOM 104 CG ARG A 6 -1.567 3.338 -0.850 1.00 0.00 C ATOM 105 CD ARG A 6 -0.334 4.013 -1.428 1.00 0.00 C ATOM 106 NE ARG A 6 0.716 4.186 -0.427 1.00 0.00 N ATOM 107 CZ ARG A 6 1.955 4.571 -0.715 1.00 0.00 C ATOM 108 NH1 ARG A 6 2.301 4.823 -1.972 1.00 0.00 N ATOM 109 NH2 ARG A 6 2.851 4.704 0.253 1.00 0.00 N ATOM 0 H ARG A 6 -5.026 3.091 0.600 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.397 3.822 1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.407 4.395 -1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.142 5.345 -0.377 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.278 2.713 -0.005 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.007 2.679 -1.599 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.050 3.418 -2.257 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.611 4.986 -1.835 1.00 0.00 H new ATOM 0 HE ARG A 6 0.485 4.001 0.549 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.615 4.721 -2.720 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.253 5.118 -2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.590 4.511 1.220 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.802 5.000 0.031 1.00 0.00 H new ATOM 123 N CYS A 7 -3.330 5.980 2.454 1.00 0.00 N ATOM 124 CA CYS A 7 -3.912 7.192 3.008 1.00 0.00 C ATOM 125 C CYS A 7 -3.716 8.356 2.043 1.00 0.00 C ATOM 126 O CYS A 7 -2.817 8.319 1.202 1.00 0.00 O ATOM 127 CB CYS A 7 -3.279 7.518 4.362 1.00 0.00 C ATOM 128 SG CYS A 7 -3.993 8.960 5.187 1.00 0.00 S ATOM 0 H CYS A 7 -2.431 5.720 2.861 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.980 7.030 3.154 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.381 6.652 5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.211 7.686 4.220 1.00 0.00 H new ATOM 0 HG CYS A 7 -3.392 9.151 6.324 1.00 0.00 H new ATOM 134 N ASP A 8 -4.522 9.403 2.201 1.00 0.00 N ATOM 135 CA ASP A 8 -4.442 10.566 1.322 1.00 0.00 C ATOM 136 C ASP A 8 -3.085 11.241 1.453 1.00 0.00 C ATOM 137 O ASP A 8 -2.596 11.865 0.511 1.00 0.00 O ATOM 138 CB ASP A 8 -5.556 11.562 1.653 1.00 0.00 C ATOM 139 CG ASP A 8 -6.712 11.485 0.676 1.00 0.00 C ATOM 140 OD1 ASP A 8 -7.034 10.368 0.222 1.00 0.00 O ATOM 141 OD2 ASP A 8 -7.296 12.546 0.363 1.00 0.00 O ATOM 0 H ASP A 8 -5.235 9.470 2.927 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.566 10.227 0.293 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.923 11.370 2.661 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.148 12.573 1.650 1.00 0.00 H new ATOM 146 N CYS A 9 -2.468 11.083 2.617 1.00 0.00 N ATOM 147 CA CYS A 9 -1.138 11.625 2.858 1.00 0.00 C ATOM 148 C CYS A 9 -0.093 10.813 2.099 1.00 0.00 C ATOM 149 O CYS A 9 1.109 11.037 2.236 1.00 0.00 O ATOM 150 CB CYS A 9 -0.829 11.602 4.355 1.00 0.00 C ATOM 151 SG CYS A 9 0.684 12.481 4.816 1.00 0.00 S ATOM 0 H CYS A 9 -2.869 10.583 3.410 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.109 12.655 2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.669 12.040 4.894 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.747 10.565 4.681 1.00 0.00 H new ATOM 0 HG CYS A 9 1.591 12.291 3.904 1.00 0.00 H new ATOM 157 N GLY A 10 -0.571 9.855 1.306 1.00 0.00 N ATOM 158 CA GLY A 10 0.319 8.986 0.561 1.00 0.00 C ATOM 159 C GLY A 10 0.785 7.816 1.401 1.00 0.00 C ATOM 160 O GLY A 10 1.731 7.116 1.039 1.00 0.00 O ATOM 0 H GLY A 10 -1.564 9.667 1.168 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.192 8.616 -0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.183 9.556 0.218 1.00 0.00 H new ATOM 164 N ARG A 11 0.155 7.651 2.559 1.00 0.00 N ATOM 165 CA ARG A 11 0.506 6.573 3.480 1.00 0.00 C ATOM 166 C ARG A 11 -0.141 5.254 3.071 1.00 0.00 C ATOM 167 O ARG A 11 -0.569 5.087 1.930 1.00 0.00 O ATOM 168 CB ARG A 11 0.092 6.936 4.908 1.00 0.00 C ATOM 169 CG ARG A 11 0.371 8.385 5.275 1.00 0.00 C ATOM 170 CD ARG A 11 0.782 8.521 6.732 1.00 0.00 C ATOM 171 NE ARG A 11 2.173 8.940 6.871 1.00 0.00 N ATOM 172 CZ ARG A 11 2.843 8.906 8.020 1.00 0.00 C ATOM 173 NH1 ARG A 11 2.252 8.473 9.126 1.00 0.00 N ATOM 174 NH2 ARG A 11 4.107 9.306 8.063 1.00 0.00 N ATOM 0 H ARG A 11 -0.603 8.251 2.884 1.00 0.00 H new ATOM 0 HA ARG A 11 1.588 6.445 3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.973 6.738 5.030 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.619 6.286 5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.161 8.778 4.635 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.519 8.986 5.089 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.134 9.246 7.225 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.638 7.567 7.240 1.00 0.00 H new ATOM 0 HE ARG A 11 2.659 9.278 6.040 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.280 8.164 9.098 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.769 8.449 10.005 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.565 9.640 7.215 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.620 9.280 8.944 1.00 0.00 H new ATOM 188 N ALA A 12 -0.205 4.322 4.018 1.00 0.00 N ATOM 189 CA ALA A 12 -0.804 3.012 3.782 1.00 0.00 C ATOM 190 C ALA A 12 -1.243 2.376 5.098 1.00 0.00 C ATOM 191 O ALA A 12 -0.666 2.659 6.148 1.00 0.00 O ATOM 192 CB ALA A 12 0.180 2.111 3.060 1.00 0.00 C ATOM 0 H ALA A 12 0.154 4.452 4.964 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.686 3.141 3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.277 1.136 2.889 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.449 2.559 2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.076 1.990 3.668 1.00 0.00 H new ATOM 198 N LEU A 13 -2.276 1.536 5.048 1.00 0.00 N ATOM 199 CA LEU A 13 -2.765 0.874 6.258 1.00 0.00 C ATOM 200 C LEU A 13 -3.309 -0.524 5.960 1.00 0.00 C ATOM 201 O LEU A 13 -3.227 -1.007 4.830 1.00 0.00 O ATOM 202 CB LEU A 13 -3.841 1.726 6.934 1.00 0.00 C ATOM 203 CG LEU A 13 -3.314 2.828 7.856 1.00 0.00 C ATOM 204 CD1 LEU A 13 -4.235 4.038 7.820 1.00 0.00 C ATOM 205 CD2 LEU A 13 -3.169 2.307 9.277 1.00 0.00 C ATOM 0 H LEU A 13 -2.785 1.300 4.196 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.918 0.763 6.935 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.458 2.185 6.161 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.491 1.070 7.513 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.330 3.136 7.501 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.845 4.812 8.481 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.289 4.424 6.802 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.232 3.746 8.151 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.793 3.103 9.920 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.140 1.973 9.643 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.470 1.471 9.288 1.00 0.00 H new ATOM 217 N TYR A 14 -3.860 -1.166 6.989 1.00 0.00 N ATOM 218 CA TYR A 14 -4.418 -2.512 6.860 1.00 0.00 C ATOM 219 C TYR A 14 -5.740 -2.628 7.624 1.00 0.00 C ATOM 220 O TYR A 14 -5.892 -2.058 8.704 1.00 0.00 O ATOM 221 CB TYR A 14 -3.422 -3.548 7.388 1.00 0.00 C ATOM 222 CG TYR A 14 -2.968 -3.290 8.808 1.00 0.00 C ATOM 223 CD1 TYR A 14 -3.672 -3.809 9.888 1.00 0.00 C ATOM 224 CD2 TYR A 14 -1.830 -2.535 9.068 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.261 -3.576 11.186 1.00 0.00 C ATOM 226 CE2 TYR A 14 -1.412 -2.300 10.365 1.00 0.00 C ATOM 227 CZ TYR A 14 -2.130 -2.823 11.420 1.00 0.00 C ATOM 228 OH TYR A 14 -1.716 -2.590 12.712 1.00 0.00 O ATOM 0 H TYR A 14 -3.932 -0.773 7.927 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.609 -2.702 5.804 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.878 -4.536 7.336 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.549 -3.565 6.735 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.555 -4.404 9.709 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.264 -2.126 8.244 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.823 -3.982 12.014 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.527 -1.709 10.551 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.903 -2.043 12.701 1.00 0.00 H new ATOM 238 N SER A 15 -6.691 -3.366 7.055 1.00 0.00 N ATOM 239 CA SER A 15 -7.994 -3.568 7.692 1.00 0.00 C ATOM 240 C SER A 15 -8.639 -4.859 7.203 1.00 0.00 C ATOM 241 O SER A 15 -8.004 -5.661 6.523 1.00 0.00 O ATOM 242 CB SER A 15 -8.921 -2.383 7.406 1.00 0.00 C ATOM 243 OG SER A 15 -10.069 -2.419 8.237 1.00 0.00 O ATOM 0 H SER A 15 -6.586 -3.834 6.155 1.00 0.00 H new ATOM 0 HA SER A 15 -7.836 -3.642 8.768 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.382 -1.449 7.566 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.225 -2.400 6.360 1.00 0.00 H new ATOM 0 HG SER A 15 -10.643 -1.651 8.035 1.00 0.00 H new ATOM 249 N ARG A 16 -9.907 -5.056 7.552 1.00 0.00 N ATOM 250 CA ARG A 16 -10.633 -6.249 7.144 1.00 0.00 C ATOM 251 C ARG A 16 -11.006 -6.188 5.669 1.00 0.00 C ATOM 252 O ARG A 16 -11.315 -5.120 5.138 1.00 0.00 O ATOM 253 CB ARG A 16 -11.892 -6.411 7.986 1.00 0.00 C ATOM 254 CG ARG A 16 -11.719 -7.386 9.131 1.00 0.00 C ATOM 255 CD ARG A 16 -12.527 -6.968 10.346 1.00 0.00 C ATOM 256 NE ARG A 16 -12.044 -5.714 10.920 1.00 0.00 N ATOM 257 CZ ARG A 16 -12.684 -4.554 10.804 1.00 0.00 C ATOM 258 NH1 ARG A 16 -13.830 -4.487 10.139 1.00 0.00 N ATOM 259 NH2 ARG A 16 -12.178 -3.459 11.355 1.00 0.00 N ATOM 0 H ARG A 16 -10.451 -4.403 8.116 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.980 -7.108 7.298 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -12.183 -5.439 8.385 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -12.708 -6.750 7.348 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.028 -8.381 8.812 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.664 -7.450 9.399 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -13.574 -6.858 10.065 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.480 -7.754 11.100 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.166 -5.729 11.439 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -14.223 -5.327 9.715 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -14.318 -3.595 10.052 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.298 -3.506 11.868 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.669 -2.569 11.266 1.00 0.00 H new ATOM 273 N GLU A 17 -10.975 -7.343 5.013 1.00 0.00 N ATOM 274 CA GLU A 17 -11.315 -7.433 3.600 1.00 0.00 C ATOM 275 C GLU A 17 -12.713 -6.883 3.330 1.00 0.00 C ATOM 276 O GLU A 17 -13.714 -7.522 3.655 1.00 0.00 O ATOM 277 CB GLU A 17 -11.221 -8.885 3.124 1.00 0.00 C ATOM 278 CG GLU A 17 -11.582 -9.075 1.658 1.00 0.00 C ATOM 279 CD GLU A 17 -11.501 -10.524 1.222 1.00 0.00 C ATOM 280 OE1 GLU A 17 -10.576 -11.231 1.675 1.00 0.00 O ATOM 281 OE2 GLU A 17 -12.363 -10.953 0.425 1.00 0.00 O ATOM 0 H GLU A 17 -10.717 -8.232 5.440 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.600 -6.827 3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.206 -9.247 3.288 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.882 -9.501 3.734 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.592 -8.703 1.485 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.912 -8.476 1.042 1.00 0.00 H new ATOM 288 N GLY A 18 -12.773 -5.699 2.727 1.00 0.00 N ATOM 289 CA GLY A 18 -14.053 -5.092 2.415 1.00 0.00 C ATOM 290 C GLY A 18 -14.065 -3.595 2.653 1.00 0.00 C ATOM 291 O GLY A 18 -15.069 -2.930 2.401 1.00 0.00 O ATOM 0 H GLY A 18 -11.959 -5.151 2.450 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -14.301 -5.292 1.372 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -14.829 -5.558 3.022 1.00 0.00 H new ATOM 295 N ALA A 19 -12.954 -3.067 3.156 1.00 0.00 N ATOM 296 CA ALA A 19 -12.842 -1.640 3.426 1.00 0.00 C ATOM 297 C ALA A 19 -12.662 -0.850 2.136 1.00 0.00 C ATOM 298 O ALA A 19 -11.651 -0.993 1.447 1.00 0.00 O ATOM 299 CB ALA A 19 -11.690 -1.367 4.382 1.00 0.00 C ATOM 0 H ALA A 19 -12.119 -3.607 3.385 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.770 -1.313 3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -11.621 -0.296 4.572 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.864 -1.892 5.321 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.758 -1.717 3.938 1.00 0.00 H new ATOM 305 N LYS A 20 -13.649 -0.023 1.810 1.00 0.00 N ATOM 306 CA LYS A 20 -13.591 0.801 0.609 1.00 0.00 C ATOM 307 C LYS A 20 -12.913 2.132 0.907 1.00 0.00 C ATOM 308 O LYS A 20 -12.057 2.591 0.150 1.00 0.00 O ATOM 309 CB LYS A 20 -14.998 1.046 0.062 1.00 0.00 C ATOM 310 CG LYS A 20 -15.489 -0.050 -0.867 1.00 0.00 C ATOM 311 CD LYS A 20 -16.083 -1.212 -0.091 1.00 0.00 C ATOM 312 CE LYS A 20 -17.572 -1.023 0.148 1.00 0.00 C ATOM 313 NZ LYS A 20 -18.322 -0.837 -1.125 1.00 0.00 N ATOM 0 H LYS A 20 -14.499 0.094 2.361 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.007 0.269 -0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.692 1.141 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.011 1.996 -0.472 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -16.238 0.356 -1.547 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.662 -0.406 -1.481 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.917 -2.139 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.570 -1.311 0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -17.967 -1.890 0.678 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -17.729 -0.157 0.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.298 -1.176 -1.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -18.335 0.172 -1.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.858 -1.377 -1.883 1.00 0.00 H new ATOM 327 N THR A 21 -13.299 2.745 2.020 1.00 0.00 N ATOM 328 CA THR A 21 -12.733 4.023 2.423 1.00 0.00 C ATOM 329 C THR A 21 -12.602 4.109 3.938 1.00 0.00 C ATOM 330 O THR A 21 -13.598 4.093 4.662 1.00 0.00 O ATOM 331 CB THR A 21 -13.603 5.170 1.907 1.00 0.00 C ATOM 332 OG1 THR A 21 -14.978 4.858 2.044 1.00 0.00 O ATOM 333 CG2 THR A 21 -13.347 5.499 0.453 1.00 0.00 C ATOM 0 H THR A 21 -14.003 2.375 2.659 1.00 0.00 H new ATOM 0 HA THR A 21 -11.737 4.105 1.989 1.00 0.00 H new ATOM 0 HB THR A 21 -13.336 6.036 2.513 1.00 0.00 H new ATOM 0 HG1 THR A 21 -15.137 4.463 2.927 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.994 6.320 0.146 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.305 5.791 0.324 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.557 4.623 -0.161 1.00 0.00 H new ATOM 341 N ARG A 22 -11.364 4.203 4.408 1.00 0.00 N ATOM 342 CA ARG A 22 -11.092 4.296 5.837 1.00 0.00 C ATOM 343 C ARG A 22 -11.090 5.752 6.289 1.00 0.00 C ATOM 344 O ARG A 22 -11.501 6.643 5.545 1.00 0.00 O ATOM 345 CB ARG A 22 -9.747 3.644 6.166 1.00 0.00 C ATOM 346 CG ARG A 22 -9.871 2.380 7.002 1.00 0.00 C ATOM 347 CD ARG A 22 -9.182 2.531 8.348 1.00 0.00 C ATOM 348 NE ARG A 22 -9.535 1.454 9.269 1.00 0.00 N ATOM 349 CZ ARG A 22 -8.996 1.307 10.476 1.00 0.00 C ATOM 350 NH1 ARG A 22 -8.080 2.165 10.907 1.00 0.00 N ATOM 351 NH2 ARG A 22 -9.371 0.300 11.253 1.00 0.00 N ATOM 0 H ARG A 22 -10.531 4.217 3.819 1.00 0.00 H new ATOM 0 HA ARG A 22 -11.881 3.767 6.371 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -9.231 3.405 5.236 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.125 4.363 6.700 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.925 2.147 7.156 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.434 1.541 6.461 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.102 2.544 8.203 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.456 3.489 8.789 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.235 0.775 8.969 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.787 2.940 10.312 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.669 2.049 11.833 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.074 -0.363 10.925 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.957 0.188 12.178 1.00 0.00 H new ATOM 365 N LYS A 23 -10.622 5.989 7.509 1.00 0.00 N ATOM 366 CA LYS A 23 -10.574 7.338 8.056 1.00 0.00 C ATOM 367 C LYS A 23 -9.411 7.489 9.027 1.00 0.00 C ATOM 368 O LYS A 23 -9.118 6.585 9.809 1.00 0.00 O ATOM 369 CB LYS A 23 -11.891 7.670 8.762 1.00 0.00 C ATOM 370 CG LYS A 23 -11.949 9.087 9.310 1.00 0.00 C ATOM 371 CD LYS A 23 -13.340 9.433 9.817 1.00 0.00 C ATOM 372 CE LYS A 23 -14.027 10.443 8.913 1.00 0.00 C ATOM 373 NZ LYS A 23 -13.358 11.772 8.956 1.00 0.00 N ATOM 0 H LYS A 23 -10.271 5.265 8.137 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.426 8.034 7.230 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.715 7.526 8.063 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.042 6.967 9.581 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.228 9.194 10.121 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.659 9.792 8.530 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.943 8.527 9.876 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.270 9.836 10.827 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.029 10.071 7.889 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.069 10.551 9.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.016 12.503 8.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.074 11.986 9.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.516 11.757 8.346 1.00 0.00 H new ATOM 387 N CYS A 24 -8.753 8.640 8.971 1.00 0.00 N ATOM 388 CA CYS A 24 -7.628 8.922 9.848 1.00 0.00 C ATOM 389 C CYS A 24 -8.082 9.746 11.045 1.00 0.00 C ATOM 390 O CYS A 24 -8.680 10.810 10.889 1.00 0.00 O ATOM 391 CB CYS A 24 -6.531 9.666 9.085 1.00 0.00 C ATOM 392 SG CYS A 24 -4.864 9.383 9.726 1.00 0.00 S ATOM 0 H CYS A 24 -8.982 9.395 8.324 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.225 7.975 10.207 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.562 9.364 8.038 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.744 10.735 9.115 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.006 10.052 9.014 1.00 0.00 H new ATOM 398 N VAL A 25 -7.807 9.238 12.240 1.00 0.00 N ATOM 399 CA VAL A 25 -8.199 9.917 13.468 1.00 0.00 C ATOM 400 C VAL A 25 -7.421 11.215 13.637 1.00 0.00 C ATOM 401 O VAL A 25 -7.873 12.140 14.313 1.00 0.00 O ATOM 402 CB VAL A 25 -7.973 9.021 14.698 1.00 0.00 C ATOM 403 CG1 VAL A 25 -8.846 9.473 15.858 1.00 0.00 C ATOM 404 CG2 VAL A 25 -8.247 7.565 14.349 1.00 0.00 C ATOM 0 H VAL A 25 -7.313 8.357 12.385 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.263 10.142 13.390 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.931 9.110 15.005 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.671 8.827 16.718 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.598 10.501 16.121 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.895 9.415 15.568 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.083 6.943 15.229 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.280 7.459 14.017 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.575 7.249 13.551 1.00 0.00 H new ATOM 414 N CYS A 26 -6.257 11.282 13.001 1.00 0.00 N ATOM 415 CA CYS A 26 -5.423 12.474 13.056 1.00 0.00 C ATOM 416 C CYS A 26 -6.072 13.621 12.286 1.00 0.00 C ATOM 417 O CYS A 26 -5.753 14.789 12.506 1.00 0.00 O ATOM 418 CB CYS A 26 -4.035 12.179 12.484 1.00 0.00 C ATOM 419 SG CYS A 26 -2.853 13.532 12.677 1.00 0.00 S ATOM 0 H CYS A 26 -5.870 10.523 12.441 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.319 12.770 14.100 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.635 11.290 12.971 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.133 11.945 11.424 1.00 0.00 H new ATOM 0 HG CYS A 26 -3.490 14.665 12.694 1.00 0.00 H new ATOM 425 N GLY A 27 -6.988 13.275 11.385 1.00 0.00 N ATOM 426 CA GLY A 27 -7.678 14.283 10.600 1.00 0.00 C ATOM 427 C GLY A 27 -7.465 14.106 9.108 1.00 0.00 C ATOM 428 O GLY A 27 -6.847 14.952 8.462 1.00 0.00 O ATOM 0 H GLY A 27 -7.264 12.314 11.185 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.745 14.241 10.819 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.330 15.272 10.898 1.00 0.00 H new ATOM 432 N ARG A 28 -8.005 13.019 8.559 1.00 0.00 N ATOM 433 CA ARG A 28 -7.872 12.725 7.134 1.00 0.00 C ATOM 434 C ARG A 28 -8.737 11.533 6.735 1.00 0.00 C ATOM 435 O ARG A 28 -9.561 11.060 7.518 1.00 0.00 O ATOM 436 CB ARG A 28 -6.411 12.428 6.790 1.00 0.00 C ATOM 437 CG ARG A 28 -5.689 13.600 6.149 1.00 0.00 C ATOM 438 CD ARG A 28 -4.263 13.238 5.767 1.00 0.00 C ATOM 439 NE ARG A 28 -3.365 13.250 6.919 1.00 0.00 N ATOM 440 CZ ARG A 28 -2.724 14.335 7.344 1.00 0.00 C ATOM 441 NH1 ARG A 28 -2.882 15.494 6.716 1.00 0.00 N ATOM 442 NH2 ARG A 28 -1.924 14.263 8.400 1.00 0.00 N ATOM 0 H ARG A 28 -8.540 12.326 9.082 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.208 13.602 6.580 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.883 12.140 7.699 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.372 11.574 6.114 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.233 13.922 5.261 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.678 14.443 6.840 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.251 12.249 5.309 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.900 13.941 5.017 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.221 12.377 7.426 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.497 15.555 5.904 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.389 16.324 7.045 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.800 13.375 8.886 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.433 15.096 8.725 1.00 0.00 H new ATOM 456 N THR A 29 -8.541 11.054 5.511 1.00 0.00 N ATOM 457 CA THR A 29 -9.287 9.910 4.999 1.00 0.00 C ATOM 458 C THR A 29 -8.378 9.006 4.171 1.00 0.00 C ATOM 459 O THR A 29 -7.639 9.479 3.307 1.00 0.00 O ATOM 460 CB THR A 29 -10.468 10.382 4.149 1.00 0.00 C ATOM 461 OG1 THR A 29 -11.311 11.242 4.896 1.00 0.00 O ATOM 462 CG2 THR A 29 -11.321 9.247 3.623 1.00 0.00 C ATOM 0 H THR A 29 -7.867 11.443 4.851 1.00 0.00 H new ATOM 0 HA THR A 29 -9.668 9.342 5.848 1.00 0.00 H new ATOM 0 HB THR A 29 -10.023 10.902 3.301 1.00 0.00 H new ATOM 0 HG1 THR A 29 -12.059 11.535 4.335 1.00 0.00 H new ATOM 0 HG21 THR A 29 -12.140 9.652 3.029 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.711 8.592 3.001 1.00 0.00 H new ATOM 0 HG23 THR A 29 -11.727 8.679 4.460 1.00 0.00 H new ATOM 470 N VAL A 30 -8.431 7.707 4.446 1.00 0.00 N ATOM 471 CA VAL A 30 -7.600 6.741 3.736 1.00 0.00 C ATOM 472 C VAL A 30 -8.374 6.065 2.609 1.00 0.00 C ATOM 473 O VAL A 30 -9.301 5.295 2.853 1.00 0.00 O ATOM 474 CB VAL A 30 -7.052 5.667 4.690 1.00 0.00 C ATOM 475 CG1 VAL A 30 -6.113 4.726 3.953 1.00 0.00 C ATOM 476 CG2 VAL A 30 -6.347 6.316 5.869 1.00 0.00 C ATOM 0 H VAL A 30 -9.040 7.299 5.155 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.765 7.297 3.309 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.889 5.082 5.070 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.736 3.973 4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.652 4.236 3.142 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.277 5.293 3.543 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.965 5.542 6.535 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.519 6.925 5.507 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.051 6.947 6.412 1.00 0.00 H new ATOM 486 N ASN A 31 -7.991 6.371 1.374 1.00 0.00 N ATOM 487 CA ASN A 31 -8.645 5.796 0.202 1.00 0.00 C ATOM 488 C ASN A 31 -7.927 4.536 -0.272 1.00 0.00 C ATOM 489 O ASN A 31 -6.748 4.580 -0.630 1.00 0.00 O ATOM 490 CB ASN A 31 -8.693 6.824 -0.932 1.00 0.00 C ATOM 491 CG ASN A 31 -9.830 6.563 -1.901 1.00 0.00 C ATOM 492 OD1 ASN A 31 -10.234 5.419 -2.109 1.00 0.00 O ATOM 493 ND2 ASN A 31 -10.353 7.627 -2.499 1.00 0.00 N ATOM 0 H ASN A 31 -7.230 7.015 1.158 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.661 5.522 0.487 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.802 7.823 -0.509 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.747 6.808 -1.473 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.121 7.514 -3.161 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.987 8.557 -2.297 1.00 0.00 H new ATOM 500 N VAL A 32 -8.635 3.410 -0.264 1.00 0.00 N ATOM 501 CA VAL A 32 -8.059 2.150 -0.723 1.00 0.00 C ATOM 502 C VAL A 32 -7.754 2.202 -2.220 1.00 0.00 C ATOM 503 O VAL A 32 -7.786 3.272 -2.830 1.00 0.00 O ATOM 504 CB VAL A 32 -8.972 0.947 -0.400 1.00 0.00 C ATOM 505 CG1 VAL A 32 -9.494 1.048 1.025 1.00 0.00 C ATOM 506 CG2 VAL A 32 -10.124 0.835 -1.387 1.00 0.00 C ATOM 0 H VAL A 32 -9.602 3.344 0.053 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.124 2.009 -0.181 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.374 0.041 -0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.136 0.193 1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.655 1.054 1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.066 1.969 1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.744 -0.023 -1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.726 1.743 -1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -9.729 0.705 -2.394 1.00 0.00 H new ATOM 516 N LYS A 33 -7.448 1.046 -2.806 1.00 0.00 N ATOM 517 CA LYS A 33 -7.129 0.969 -4.229 1.00 0.00 C ATOM 518 C LYS A 33 -8.274 1.506 -5.082 1.00 0.00 C ATOM 519 O LYS A 33 -9.288 1.973 -4.560 1.00 0.00 O ATOM 520 CB LYS A 33 -6.820 -0.476 -4.625 1.00 0.00 C ATOM 521 CG LYS A 33 -5.438 -0.659 -5.230 1.00 0.00 C ATOM 522 CD LYS A 33 -5.427 -1.765 -6.274 1.00 0.00 C ATOM 523 CE LYS A 33 -4.014 -2.074 -6.743 1.00 0.00 C ATOM 524 NZ LYS A 33 -3.938 -3.378 -7.456 1.00 0.00 N ATOM 0 H LYS A 33 -7.414 0.151 -2.318 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.250 1.588 -4.408 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.909 -1.112 -3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.569 -0.816 -5.341 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.113 0.276 -5.686 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.723 -0.895 -4.442 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.878 -2.665 -5.857 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.038 -1.468 -7.127 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.669 -1.279 -7.403 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.342 -2.090 -5.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.958 -3.551 -7.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.243 -4.141 -6.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.559 -3.355 -8.290 1.00 0.00 H new ATOM 538 N ASP A 34 -8.116 1.420 -6.399 1.00 0.00 N ATOM 539 CA ASP A 34 -9.138 1.893 -7.321 1.00 0.00 C ATOM 540 C ASP A 34 -10.118 0.773 -7.645 1.00 0.00 C ATOM 541 O ASP A 34 -11.333 0.971 -7.621 1.00 0.00 O ATOM 542 CB ASP A 34 -8.495 2.417 -8.608 1.00 0.00 C ATOM 543 CG ASP A 34 -9.509 3.021 -9.559 1.00 0.00 C ATOM 544 OD1 ASP A 34 -10.249 3.933 -9.137 1.00 0.00 O ATOM 545 OD2 ASP A 34 -9.561 2.583 -10.727 1.00 0.00 O ATOM 0 H ASP A 34 -7.290 1.027 -6.850 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.682 2.709 -6.844 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.746 3.167 -8.356 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.974 1.601 -9.108 1.00 0.00 H new ATOM 550 N ARG A 35 -9.581 -0.407 -7.933 1.00 0.00 N ATOM 551 CA ARG A 35 -10.410 -1.569 -8.221 1.00 0.00 C ATOM 552 C ARG A 35 -10.803 -2.275 -6.922 1.00 0.00 C ATOM 553 O ARG A 35 -11.643 -1.777 -6.170 1.00 0.00 O ATOM 554 CB ARG A 35 -9.674 -2.530 -9.161 1.00 0.00 C ATOM 555 CG ARG A 35 -10.121 -2.427 -10.611 1.00 0.00 C ATOM 556 CD ARG A 35 -9.757 -1.079 -11.216 1.00 0.00 C ATOM 557 NE ARG A 35 -10.626 -0.730 -12.336 1.00 0.00 N ATOM 558 CZ ARG A 35 -11.910 -0.408 -12.204 1.00 0.00 C ATOM 559 NH1 ARG A 35 -12.473 -0.388 -11.002 1.00 0.00 N ATOM 560 NH2 ARG A 35 -12.632 -0.103 -13.274 1.00 0.00 N ATOM 0 H ARG A 35 -8.577 -0.583 -7.973 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.320 -1.235 -8.719 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.604 -2.331 -9.105 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.827 -3.552 -8.814 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.658 -3.224 -11.192 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -11.199 -2.574 -10.671 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.826 -0.307 -10.449 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.721 -1.101 -11.554 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.225 -0.733 -13.274 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.921 -0.620 -10.176 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.458 -0.141 -10.904 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.203 -0.115 -14.199 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.616 0.144 -13.172 1.00 0.00 H new ATOM 574 N ARG A 36 -10.198 -3.431 -6.658 1.00 0.00 N ATOM 575 CA ARG A 36 -10.480 -4.180 -5.440 1.00 0.00 C ATOM 576 C ARG A 36 -9.772 -3.559 -4.235 1.00 0.00 C ATOM 577 O ARG A 36 -10.318 -2.682 -3.565 1.00 0.00 O ATOM 578 CB ARG A 36 -10.059 -5.644 -5.605 1.00 0.00 C ATOM 579 CG ARG A 36 -10.515 -6.265 -6.915 1.00 0.00 C ATOM 580 CD ARG A 36 -10.345 -7.776 -6.906 1.00 0.00 C ATOM 581 NE ARG A 36 -10.904 -8.397 -8.104 1.00 0.00 N ATOM 582 CZ ARG A 36 -10.189 -8.689 -9.187 1.00 0.00 C ATOM 583 NH1 ARG A 36 -8.891 -8.418 -9.223 1.00 0.00 N ATOM 584 NH2 ARG A 36 -10.772 -9.255 -10.236 1.00 0.00 N ATOM 0 H ARG A 36 -9.510 -3.867 -7.272 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.554 -4.139 -5.261 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.973 -5.710 -5.540 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.464 -6.225 -4.777 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.562 -6.017 -7.091 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.943 -5.839 -7.739 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.286 -8.021 -6.831 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.831 -8.190 -6.023 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.899 -8.619 -8.111 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.438 -7.984 -8.419 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.346 -8.643 -10.055 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.770 -9.467 -10.213 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.223 -9.478 -11.066 1.00 0.00 H new ATOM 598 N ILE A 37 -8.558 -4.031 -3.963 1.00 0.00 N ATOM 599 CA ILE A 37 -7.772 -3.543 -2.836 1.00 0.00 C ATOM 600 C ILE A 37 -6.281 -3.750 -3.092 1.00 0.00 C ATOM 601 O ILE A 37 -5.890 -4.623 -3.867 1.00 0.00 O ATOM 602 CB ILE A 37 -8.191 -4.257 -1.524 1.00 0.00 C ATOM 603 CG1 ILE A 37 -8.990 -3.298 -0.634 1.00 0.00 C ATOM 604 CG2 ILE A 37 -6.984 -4.816 -0.774 1.00 0.00 C ATOM 605 CD1 ILE A 37 -8.140 -2.280 0.098 1.00 0.00 C ATOM 0 H ILE A 37 -8.096 -4.756 -4.512 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.964 -2.476 -2.727 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.825 -5.103 -1.790 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.719 -2.771 -1.249 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.551 -3.880 0.097 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.319 -5.308 0.139 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -6.465 -5.537 -1.406 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.305 -4.002 -0.519 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.781 -1.640 0.705 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -7.428 -2.796 0.742 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -7.599 -1.670 -0.625 1.00 0.00 H new ATOM 617 N PHE A 38 -5.455 -2.955 -2.423 1.00 0.00 N ATOM 618 CA PHE A 38 -4.011 -3.075 -2.554 1.00 0.00 C ATOM 619 C PHE A 38 -3.470 -4.049 -1.515 1.00 0.00 C ATOM 620 O PHE A 38 -3.983 -4.122 -0.403 1.00 0.00 O ATOM 621 CB PHE A 38 -3.349 -1.704 -2.387 1.00 0.00 C ATOM 622 CG PHE A 38 -1.880 -1.691 -2.711 1.00 0.00 C ATOM 623 CD1 PHE A 38 -0.948 -2.110 -1.774 1.00 0.00 C ATOM 624 CD2 PHE A 38 -1.431 -1.243 -3.943 1.00 0.00 C ATOM 625 CE1 PHE A 38 0.402 -2.097 -2.066 1.00 0.00 C ATOM 626 CE2 PHE A 38 -0.081 -1.224 -4.238 1.00 0.00 C ATOM 627 CZ PHE A 38 0.837 -1.652 -3.297 1.00 0.00 C ATOM 0 H PHE A 38 -5.762 -2.221 -1.785 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.779 -3.457 -3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.859 -0.985 -3.029 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.487 -1.368 -1.359 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.281 -2.450 -0.805 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.144 -0.905 -4.681 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.117 -2.435 -1.331 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.257 -0.875 -5.203 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.893 -1.638 -3.525 1.00 0.00 H new ATOM 637 N GLY A 39 -2.457 -4.816 -1.898 1.00 0.00 N ATOM 638 CA GLY A 39 -1.858 -5.779 -0.990 1.00 0.00 C ATOM 639 C GLY A 39 -2.882 -6.623 -0.254 1.00 0.00 C ATOM 640 O GLY A 39 -3.408 -6.213 0.781 1.00 0.00 O ATOM 0 H GLY A 39 -2.036 -4.789 -2.827 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.193 -6.434 -1.553 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.243 -5.249 -0.263 1.00 0.00 H new ATOM 644 N ARG A 40 -3.159 -7.813 -0.776 1.00 0.00 N ATOM 645 CA ARG A 40 -4.110 -8.713 -0.140 1.00 0.00 C ATOM 646 C ARG A 40 -3.393 -9.635 0.831 1.00 0.00 C ATOM 647 O ARG A 40 -2.833 -10.659 0.442 1.00 0.00 O ATOM 648 CB ARG A 40 -4.870 -9.529 -1.183 1.00 0.00 C ATOM 649 CG ARG A 40 -6.377 -9.427 -1.031 1.00 0.00 C ATOM 650 CD ARG A 40 -6.896 -10.383 0.029 1.00 0.00 C ATOM 651 NE ARG A 40 -7.811 -11.377 -0.526 1.00 0.00 N ATOM 652 CZ ARG A 40 -9.031 -11.091 -0.973 1.00 0.00 C ATOM 653 NH1 ARG A 40 -9.481 -9.843 -0.933 1.00 0.00 N ATOM 654 NH2 ARG A 40 -9.802 -12.053 -1.461 1.00 0.00 N ATOM 0 H ARG A 40 -2.740 -8.174 -1.633 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.832 -8.111 0.413 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.587 -9.189 -2.179 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.572 -10.575 -1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.649 -8.405 -0.765 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.856 -9.646 -1.986 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.055 -10.890 0.502 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.406 -9.817 0.808 1.00 0.00 H new ATOM 0 HE ARG A 40 -7.497 -12.346 -0.574 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.891 -9.100 -0.559 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.417 -9.627 -1.277 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.460 -13.013 -1.494 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -10.737 -11.833 -1.803 1.00 0.00 H new ATOM 668 N ALA A 41 -3.377 -9.230 2.093 1.00 0.00 N ATOM 669 CA ALA A 41 -2.696 -9.985 3.131 1.00 0.00 C ATOM 670 C ALA A 41 -3.662 -10.863 3.915 1.00 0.00 C ATOM 671 O ALA A 41 -4.614 -10.370 4.518 1.00 0.00 O ATOM 672 CB ALA A 41 -1.970 -9.035 4.067 1.00 0.00 C ATOM 0 H ALA A 41 -3.831 -8.378 2.422 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.973 -10.643 2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.461 -9.607 4.843 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.238 -8.457 3.503 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.689 -8.358 4.528 1.00 0.00 H new ATOM 678 N ASP A 42 -3.402 -12.164 3.919 1.00 0.00 N ATOM 679 CA ASP A 42 -4.234 -13.103 4.655 1.00 0.00 C ATOM 680 C ASP A 42 -3.815 -13.149 6.121 1.00 0.00 C ATOM 681 O ASP A 42 -4.655 -13.255 7.016 1.00 0.00 O ATOM 682 CB ASP A 42 -4.137 -14.500 4.039 1.00 0.00 C ATOM 683 CG ASP A 42 -3.023 -14.614 3.017 1.00 0.00 C ATOM 684 OD1 ASP A 42 -1.862 -14.824 3.426 1.00 0.00 O ATOM 685 OD2 ASP A 42 -3.313 -14.493 1.808 1.00 0.00 O ATOM 0 H ASP A 42 -2.621 -12.592 3.421 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.268 -12.765 4.595 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -3.974 -15.231 4.831 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.086 -14.750 3.565 1.00 0.00 H new ATOM 690 N ASP A 43 -2.508 -13.094 6.353 1.00 0.00 N ATOM 691 CA ASP A 43 -1.966 -13.118 7.708 1.00 0.00 C ATOM 692 C ASP A 43 -1.886 -11.712 8.289 1.00 0.00 C ATOM 693 O ASP A 43 -1.486 -10.771 7.603 1.00 0.00 O ATOM 694 CB ASP A 43 -0.581 -13.766 7.716 1.00 0.00 C ATOM 695 CG ASP A 43 -0.618 -15.207 8.183 1.00 0.00 C ATOM 696 OD1 ASP A 43 -0.995 -15.443 9.350 1.00 0.00 O ATOM 697 OD2 ASP A 43 -0.271 -16.101 7.382 1.00 0.00 O ATOM 0 H ASP A 43 -1.802 -13.032 5.619 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.639 -13.709 8.329 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.158 -13.723 6.713 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.081 -13.194 8.366 1.00 0.00 H new ATOM 702 N PHE A 44 -2.271 -11.574 9.555 1.00 0.00 N ATOM 703 CA PHE A 44 -2.223 -10.278 10.229 1.00 0.00 C ATOM 704 C PHE A 44 -0.810 -9.704 10.191 1.00 0.00 C ATOM 705 O PHE A 44 -0.619 -8.509 9.963 1.00 0.00 O ATOM 706 CB PHE A 44 -2.695 -10.391 11.685 1.00 0.00 C ATOM 707 CG PHE A 44 -3.387 -11.684 12.013 1.00 0.00 C ATOM 708 CD1 PHE A 44 -4.740 -11.845 11.767 1.00 0.00 C ATOM 709 CD2 PHE A 44 -2.683 -12.735 12.579 1.00 0.00 C ATOM 710 CE1 PHE A 44 -5.377 -13.032 12.073 1.00 0.00 C ATOM 711 CE2 PHE A 44 -3.315 -13.924 12.887 1.00 0.00 C ATOM 712 CZ PHE A 44 -4.664 -14.074 12.633 1.00 0.00 C ATOM 0 H PHE A 44 -2.618 -12.339 10.133 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.897 -9.606 9.697 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.834 -10.276 12.344 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.373 -9.565 11.900 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -5.304 -11.033 11.331 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.628 -12.623 12.782 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -6.433 -13.145 11.874 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.754 -14.736 13.326 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.160 -15.003 12.871 1.00 0.00 H new ATOM 722 N GLU A 45 0.178 -10.568 10.410 1.00 0.00 N ATOM 723 CA GLU A 45 1.576 -10.155 10.400 1.00 0.00 C ATOM 724 C GLU A 45 2.003 -9.713 9.005 1.00 0.00 C ATOM 725 O GLU A 45 2.792 -8.780 8.853 1.00 0.00 O ATOM 726 CB GLU A 45 2.470 -11.301 10.878 1.00 0.00 C ATOM 727 CG GLU A 45 3.642 -10.844 11.732 1.00 0.00 C ATOM 728 CD GLU A 45 4.305 -11.989 12.473 1.00 0.00 C ATOM 729 OE1 GLU A 45 3.611 -12.666 13.260 1.00 0.00 O ATOM 730 OE2 GLU A 45 5.516 -12.210 12.264 1.00 0.00 O ATOM 0 H GLU A 45 0.034 -11.560 10.597 1.00 0.00 H new ATOM 0 HA GLU A 45 1.684 -9.309 11.079 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.867 -12.006 11.451 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.852 -11.839 10.010 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.379 -10.352 11.097 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.295 -10.103 12.452 1.00 0.00 H new ATOM 737 N GLU A 46 1.474 -10.387 7.989 1.00 0.00 N ATOM 738 CA GLU A 46 1.797 -10.062 6.605 1.00 0.00 C ATOM 739 C GLU A 46 1.234 -8.696 6.228 1.00 0.00 C ATOM 740 O GLU A 46 1.827 -7.966 5.436 1.00 0.00 O ATOM 741 CB GLU A 46 1.246 -11.132 5.662 1.00 0.00 C ATOM 742 CG GLU A 46 2.187 -12.309 5.463 1.00 0.00 C ATOM 743 CD GLU A 46 2.075 -12.918 4.079 1.00 0.00 C ATOM 744 OE1 GLU A 46 2.429 -12.230 3.098 1.00 0.00 O ATOM 745 OE2 GLU A 46 1.632 -14.081 3.976 1.00 0.00 O ATOM 0 H GLU A 46 0.820 -11.162 8.098 1.00 0.00 H new ATOM 0 HA GLU A 46 2.882 -10.031 6.508 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.298 -11.498 6.055 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.035 -10.678 4.694 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.213 -11.981 5.630 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.971 -13.072 6.210 1.00 0.00 H new ATOM 752 N ALA A 47 0.080 -8.363 6.795 1.00 0.00 N ATOM 753 CA ALA A 47 -0.557 -7.079 6.532 1.00 0.00 C ATOM 754 C ALA A 47 0.353 -5.924 6.940 1.00 0.00 C ATOM 755 O ALA A 47 0.603 -5.011 6.154 1.00 0.00 O ATOM 756 CB ALA A 47 -1.888 -6.989 7.263 1.00 0.00 C ATOM 0 H ALA A 47 -0.433 -8.964 7.439 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.740 -7.004 5.460 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -2.352 -6.024 7.057 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -2.546 -7.788 6.921 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.722 -7.090 8.336 1.00 0.00 H new ATOM 762 N SER A 48 0.838 -5.972 8.177 1.00 0.00 N ATOM 763 CA SER A 48 1.712 -4.930 8.704 1.00 0.00 C ATOM 764 C SER A 48 2.993 -4.806 7.886 1.00 0.00 C ATOM 765 O SER A 48 3.490 -3.702 7.660 1.00 0.00 O ATOM 766 CB SER A 48 2.056 -5.220 10.166 1.00 0.00 C ATOM 767 OG SER A 48 1.264 -4.435 11.041 1.00 0.00 O ATOM 0 H SER A 48 0.639 -6.725 8.836 1.00 0.00 H new ATOM 0 HA SER A 48 1.176 -3.983 8.637 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.898 -6.278 10.377 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.112 -5.014 10.342 1.00 0.00 H new ATOM 0 HG SER A 48 0.496 -4.073 10.551 1.00 0.00 H new ATOM 773 N GLU A 49 3.528 -5.942 7.445 1.00 0.00 N ATOM 774 CA GLU A 49 4.759 -5.954 6.671 1.00 0.00 C ATOM 775 C GLU A 49 4.546 -5.334 5.292 1.00 0.00 C ATOM 776 O GLU A 49 5.409 -4.622 4.781 1.00 0.00 O ATOM 777 CB GLU A 49 5.282 -7.389 6.547 1.00 0.00 C ATOM 778 CG GLU A 49 4.836 -8.118 5.287 1.00 0.00 C ATOM 779 CD GLU A 49 5.807 -9.204 4.867 1.00 0.00 C ATOM 780 OE1 GLU A 49 6.782 -8.885 4.155 1.00 0.00 O ATOM 781 OE2 GLU A 49 5.594 -10.373 5.252 1.00 0.00 O ATOM 0 H GLU A 49 3.126 -6.864 7.612 1.00 0.00 H new ATOM 0 HA GLU A 49 5.503 -5.352 7.192 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.371 -7.368 6.573 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.953 -7.958 7.416 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.854 -8.559 5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.727 -7.399 4.475 1.00 0.00 H new ATOM 788 N LEU A 50 3.383 -5.598 4.707 1.00 0.00 N ATOM 789 CA LEU A 50 3.047 -5.059 3.395 1.00 0.00 C ATOM 790 C LEU A 50 2.864 -3.548 3.462 1.00 0.00 C ATOM 791 O LEU A 50 3.324 -2.817 2.586 1.00 0.00 O ATOM 792 CB LEU A 50 1.770 -5.711 2.862 1.00 0.00 C ATOM 793 CG LEU A 50 1.929 -6.492 1.554 1.00 0.00 C ATOM 794 CD1 LEU A 50 0.570 -6.936 1.042 1.00 0.00 C ATOM 795 CD2 LEU A 50 2.645 -5.652 0.505 1.00 0.00 C ATOM 0 H LEU A 50 2.657 -6.182 5.121 1.00 0.00 H new ATOM 0 HA LEU A 50 3.871 -5.282 2.717 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.382 -6.387 3.624 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.020 -4.934 2.713 1.00 0.00 H new ATOM 0 HG LEU A 50 2.536 -7.375 1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.695 -7.490 0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.093 -7.576 1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.055 -6.061 0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.746 -6.228 -0.415 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.068 -4.749 0.306 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.634 -5.377 0.872 1.00 0.00 H new ATOM 807 N VAL A 51 2.198 -3.089 4.516 1.00 0.00 N ATOM 808 CA VAL A 51 1.959 -1.666 4.709 1.00 0.00 C ATOM 809 C VAL A 51 3.275 -0.924 4.916 1.00 0.00 C ATOM 810 O VAL A 51 3.475 0.169 4.386 1.00 0.00 O ATOM 811 CB VAL A 51 1.046 -1.411 5.922 1.00 0.00 C ATOM 812 CG1 VAL A 51 0.874 0.081 6.164 1.00 0.00 C ATOM 813 CG2 VAL A 51 -0.303 -2.086 5.729 1.00 0.00 C ATOM 0 H VAL A 51 1.814 -3.684 5.250 1.00 0.00 H new ATOM 0 HA VAL A 51 1.466 -1.296 3.810 1.00 0.00 H new ATOM 0 HB VAL A 51 1.520 -1.844 6.803 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.225 0.237 7.026 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.847 0.533 6.356 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.426 0.543 5.284 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.934 -1.894 6.597 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.784 -1.688 4.836 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.159 -3.161 5.616 1.00 0.00 H new ATOM 823 N ARG A 52 4.167 -1.523 5.699 1.00 0.00 N ATOM 824 CA ARG A 52 5.471 -0.927 5.967 1.00 0.00 C ATOM 825 C ARG A 52 6.279 -0.822 4.683 1.00 0.00 C ATOM 826 O ARG A 52 6.987 0.160 4.462 1.00 0.00 O ATOM 827 CB ARG A 52 6.233 -1.755 7.003 1.00 0.00 C ATOM 828 CG ARG A 52 6.740 -0.940 8.181 1.00 0.00 C ATOM 829 CD ARG A 52 7.626 -1.771 9.094 1.00 0.00 C ATOM 830 NE ARG A 52 6.923 -2.196 10.301 1.00 0.00 N ATOM 831 CZ ARG A 52 7.313 -1.881 11.533 1.00 0.00 C ATOM 832 NH1 ARG A 52 8.396 -1.140 11.721 1.00 0.00 N ATOM 833 NH2 ARG A 52 6.618 -2.307 12.578 1.00 0.00 N ATOM 0 H ARG A 52 4.011 -2.420 6.159 1.00 0.00 H new ATOM 0 HA ARG A 52 5.317 0.075 6.366 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.582 -2.547 7.373 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.079 -2.240 6.517 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.299 -0.079 7.815 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.893 -0.553 8.748 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.981 -2.648 8.554 1.00 0.00 H new ATOM 0 HD3 ARG A 52 8.505 -1.190 9.372 1.00 0.00 H new ATOM 0 HE ARG A 52 6.085 -2.767 10.193 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.933 -0.809 10.919 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.692 -0.900 12.667 1.00 0.00 H new ATOM 0 HH21 ARG A 52 5.784 -2.877 12.438 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.918 -2.065 13.523 1.00 0.00 H new ATOM 847 N LYS A 53 6.148 -1.829 3.826 1.00 0.00 N ATOM 848 CA LYS A 53 6.825 -1.817 2.538 1.00 0.00 C ATOM 849 C LYS A 53 6.257 -0.693 1.686 1.00 0.00 C ATOM 850 O LYS A 53 6.962 -0.084 0.881 1.00 0.00 O ATOM 851 CB LYS A 53 6.652 -3.161 1.825 1.00 0.00 C ATOM 852 CG LYS A 53 7.947 -3.943 1.678 1.00 0.00 C ATOM 853 CD LYS A 53 7.821 -5.038 0.632 1.00 0.00 C ATOM 854 CE LYS A 53 9.043 -5.942 0.622 1.00 0.00 C ATOM 855 NZ LYS A 53 10.305 -5.171 0.447 1.00 0.00 N ATOM 0 H LYS A 53 5.582 -2.659 4.000 1.00 0.00 H new ATOM 0 HA LYS A 53 7.891 -1.653 2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.933 -3.766 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 53 6.229 -2.986 0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 53 8.753 -3.264 1.400 1.00 0.00 H new ATOM 0 HG3 LYS A 53 8.218 -4.384 2.637 1.00 0.00 H new ATOM 0 HD2 LYS A 53 6.929 -5.632 0.831 1.00 0.00 H new ATOM 0 HD3 LYS A 53 7.691 -4.589 -0.353 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.087 -6.503 1.556 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.949 -6.671 -0.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.086 -5.826 0.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 10.197 -4.503 -0.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 10.514 -4.644 1.319 1.00 0.00 H new ATOM 869 N LEU A 54 4.973 -0.413 1.894 1.00 0.00 N ATOM 870 CA LEU A 54 4.295 0.668 1.196 1.00 0.00 C ATOM 871 C LEU A 54 4.865 2.017 1.620 1.00 0.00 C ATOM 872 O LEU A 54 4.876 2.974 0.845 1.00 0.00 O ATOM 873 CB LEU A 54 2.808 0.632 1.490 1.00 0.00 C ATOM 874 CG LEU A 54 1.959 -0.012 0.401 1.00 0.00 C ATOM 875 CD1 LEU A 54 0.647 -0.439 0.974 1.00 0.00 C ATOM 876 CD2 LEU A 54 1.741 0.943 -0.757 1.00 0.00 C ATOM 0 H LEU A 54 4.380 -0.926 2.546 1.00 0.00 H new ATOM 0 HA LEU A 54 4.453 0.536 0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.649 0.091 2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.458 1.652 1.649 1.00 0.00 H new ATOM 0 HG LEU A 54 2.488 -0.885 0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.042 -0.899 0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.817 -1.160 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.124 0.430 1.373 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.132 0.457 -1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.230 1.837 -0.400 1.00 0.00 H new ATOM 0 HD23 LEU A 54 2.704 1.222 -1.185 1.00 0.00 H new ATOM 888 N GLN A 55 5.326 2.081 2.867 1.00 0.00 N ATOM 889 CA GLN A 55 5.867 3.313 3.428 1.00 0.00 C ATOM 890 C GLN A 55 7.157 3.724 2.726 1.00 0.00 C ATOM 891 O GLN A 55 7.536 3.145 1.707 1.00 0.00 O ATOM 892 CB GLN A 55 6.123 3.144 4.926 1.00 0.00 C ATOM 893 CG GLN A 55 4.877 3.307 5.780 1.00 0.00 C ATOM 894 CD GLN A 55 4.131 4.596 5.489 1.00 0.00 C ATOM 895 OE1 GLN A 55 2.929 4.586 5.228 1.00 0.00 O ATOM 896 NE2 GLN A 55 4.845 5.715 5.535 1.00 0.00 N ATOM 0 H GLN A 55 5.335 1.289 3.510 1.00 0.00 H new ATOM 0 HA GLN A 55 5.130 4.101 3.274 1.00 0.00 H new ATOM 0 HB2 GLN A 55 6.548 2.156 5.104 1.00 0.00 H new ATOM 0 HB3 GLN A 55 6.868 3.874 5.243 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.212 2.461 5.609 1.00 0.00 H new ATOM 0 HG3 GLN A 55 5.158 3.285 6.833 1.00 0.00 H new ATOM 0 HE21 GLN A 55 5.840 5.676 5.756 1.00 0.00 H new ATOM 0 HE22 GLN A 55 4.398 6.613 5.350 1.00 0.00 H new