USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 406 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 6 CYS SG : rot -135:sc= 0.314 USER MOD Set 1.2: A 9 CYS SG : rot 156:sc= 0.582 USER MOD Set 1.3: A 24 HIS : no HE2:sc= 0.216 K(o=1.2,f=-0.14) USER MOD Set 1.4: A 25 CYS SG : rot 58:sc= 0.0463 USER MOD Set 1.5: A 30 HIS : no HE2:sc= 0.0399 K(o=1.2,f=0.58) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -2.11! USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0947 USER MOD Single : A 12 TYR OH : rot 153:sc= -2.39! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.38! K(o=-2.4!,f=-1.8) USER MOD Single : A 17 SER OG : rot 180:sc= -1.44! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 62:sc= 0.778 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 173:sc= -0.0119 (180deg=-0.0922) USER MOD Single : A 33 ASN : amide:sc= -0.1 K(o=-0.1,f=-2.2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 14:sc= -1.49 USER MOD Single : A 39 GLN : amide:sc= -1.13 K(o=-1.1,f=-3.5!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 139:sc= -3.55! (180deg=-6.19!) USER MOD Single : A 45 GLN : amide:sc= -0.0807 X(o=-0.081,f=-0.52) USER MOD Single : A 47 GLN : amide:sc= -0.0167 X(o=-0.017,f=-0.43) USER MOD Single : A 48 SER OG : rot 180:sc= 0.0549 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 93:sc= 0.00281 USER MOD ----------------------------------------------------------------- ATOM 34 N LYS A 3 -4.700 10.111 -11.965 1.00 0.00 N ATOM 35 CA LYS A 3 -5.283 9.313 -10.845 1.00 0.00 C ATOM 36 C LYS A 3 -4.196 8.448 -10.190 1.00 0.00 C ATOM 37 O LYS A 3 -3.262 8.027 -10.846 1.00 0.00 O ATOM 38 CB LYS A 3 -6.348 8.431 -11.499 1.00 0.00 C ATOM 39 CG LYS A 3 -7.519 9.303 -11.958 1.00 0.00 C ATOM 40 CD LYS A 3 -8.573 8.429 -12.639 1.00 0.00 C ATOM 41 CE LYS A 3 -9.656 9.320 -13.252 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.446 8.414 -14.133 1.00 0.00 N ATOM 0 HA LYS A 3 -5.702 9.945 -10.062 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.922 7.898 -12.349 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.696 7.678 -10.792 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.957 9.820 -11.104 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.166 10.069 -12.648 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.109 7.818 -13.413 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.016 7.745 -11.915 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.283 9.766 -12.481 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.218 10.140 -13.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.209 8.953 -14.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.824 8.009 -14.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.857 7.647 -13.563 1.00 0.00 H new ATOM 56 N PHE A 4 -4.312 8.170 -8.908 1.00 0.00 N ATOM 57 CA PHE A 4 -3.281 7.320 -8.232 1.00 0.00 C ATOM 58 C PHE A 4 -3.850 5.910 -8.002 1.00 0.00 C ATOM 59 O PHE A 4 -5.041 5.743 -7.820 1.00 0.00 O ATOM 60 CB PHE A 4 -2.972 8.023 -6.901 1.00 0.00 C ATOM 61 CG PHE A 4 -1.977 7.208 -6.107 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.720 6.912 -6.649 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.316 6.744 -4.832 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.197 6.153 -5.913 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.399 5.986 -4.096 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.142 5.690 -4.636 1.00 0.00 C ATOM 0 H PHE A 4 -5.071 8.493 -8.308 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.376 7.206 -8.828 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.571 9.019 -7.090 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.889 8.153 -6.327 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.459 7.269 -7.634 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.286 6.971 -4.415 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.167 5.924 -6.330 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.661 5.629 -3.111 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.566 5.105 -4.068 1.00 0.00 H new ATOM 76 N TYR A 5 -3.013 4.892 -8.022 1.00 0.00 N ATOM 77 CA TYR A 5 -3.520 3.503 -7.817 1.00 0.00 C ATOM 78 C TYR A 5 -2.770 2.820 -6.662 1.00 0.00 C ATOM 79 O TYR A 5 -1.554 2.817 -6.629 1.00 0.00 O ATOM 80 CB TYR A 5 -3.229 2.789 -9.137 1.00 0.00 C ATOM 81 CG TYR A 5 -4.038 1.518 -9.219 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.736 0.439 -8.379 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.090 1.418 -10.136 1.00 0.00 C ATOM 84 CE1 TYR A 5 -4.486 -0.739 -8.458 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.842 0.240 -10.214 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.540 -0.839 -9.375 1.00 0.00 C ATOM 87 OH TYR A 5 -6.280 -2.001 -9.452 1.00 0.00 O ATOM 0 H TYR A 5 -2.007 4.969 -8.171 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.578 3.483 -7.558 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.473 3.441 -9.975 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.166 2.560 -9.211 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.924 0.516 -7.671 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.322 2.250 -10.784 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.252 -1.572 -7.812 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.655 0.164 -10.921 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.973 -1.903 -10.138 1.00 0.00 H new ATOM 97 N CYS A 6 -3.480 2.229 -5.721 1.00 0.00 N ATOM 98 CA CYS A 6 -2.792 1.540 -4.586 1.00 0.00 C ATOM 99 C CYS A 6 -2.975 0.019 -4.716 1.00 0.00 C ATOM 100 O CYS A 6 -3.967 -0.526 -4.273 1.00 0.00 O ATOM 101 CB CYS A 6 -3.471 2.061 -3.314 1.00 0.00 C ATOM 102 SG CYS A 6 -2.491 1.576 -1.871 1.00 0.00 S ATOM 0 H CYS A 6 -4.499 2.197 -5.695 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.720 1.738 -4.571 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.565 3.146 -3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.480 1.657 -3.235 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.279 1.114 -0.947 1.00 0.00 H new ATOM 107 N ASP A 7 -2.032 -0.673 -5.333 1.00 0.00 N ATOM 108 CA ASP A 7 -2.179 -2.170 -5.494 1.00 0.00 C ATOM 109 C ASP A 7 -2.486 -2.844 -4.143 1.00 0.00 C ATOM 110 O ASP A 7 -3.250 -3.790 -4.086 1.00 0.00 O ATOM 111 CB ASP A 7 -0.845 -2.690 -6.056 1.00 0.00 C ATOM 112 CG ASP A 7 0.298 -2.311 -5.114 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.447 -2.971 -4.099 1.00 0.00 O ATOM 114 OD2 ASP A 7 1.007 -1.366 -5.423 1.00 0.00 O ATOM 0 H ASP A 7 -1.180 -0.275 -5.727 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.008 -2.402 -6.163 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.887 -3.773 -6.174 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.668 -2.268 -7.045 1.00 0.00 H new ATOM 119 N TYR A 8 -1.912 -2.366 -3.055 1.00 0.00 N ATOM 120 CA TYR A 8 -2.209 -3.004 -1.721 1.00 0.00 C ATOM 121 C TYR A 8 -3.703 -2.846 -1.379 1.00 0.00 C ATOM 122 O TYR A 8 -4.289 -3.712 -0.758 1.00 0.00 O ATOM 123 CB TYR A 8 -1.343 -2.282 -0.673 1.00 0.00 C ATOM 124 CG TYR A 8 0.123 -2.431 -1.022 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.656 -3.693 -1.318 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.950 -1.301 -1.049 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.013 -3.823 -1.639 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.305 -1.431 -1.370 1.00 0.00 C ATOM 129 CZ TYR A 8 2.836 -2.692 -1.666 1.00 0.00 C ATOM 130 OH TYR A 8 4.174 -2.820 -1.984 1.00 0.00 O ATOM 0 H TYR A 8 -1.264 -1.579 -3.031 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.984 -4.070 -1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.610 -1.226 -0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.534 -2.697 0.317 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.020 -4.566 -1.299 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.541 -0.328 -0.822 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.424 -4.796 -1.866 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.942 -0.559 -1.390 1.00 0.00 H new ATOM 0 HH TYR A 8 4.602 -1.939 -1.958 1.00 0.00 H new ATOM 140 N CYS A 9 -4.330 -1.755 -1.782 1.00 0.00 N ATOM 141 CA CYS A 9 -5.790 -1.573 -1.473 1.00 0.00 C ATOM 142 C CYS A 9 -6.690 -2.009 -2.654 1.00 0.00 C ATOM 143 O CYS A 9 -7.900 -1.994 -2.532 1.00 0.00 O ATOM 144 CB CYS A 9 -5.973 -0.074 -1.204 1.00 0.00 C ATOM 145 SG CYS A 9 -5.252 0.346 0.400 1.00 0.00 S ATOM 0 H CYS A 9 -3.898 -0.993 -2.305 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.080 -2.189 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.496 0.508 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.033 0.181 -1.216 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.946 1.609 0.421 1.00 0.00 H new ATOM 150 N ASP A 10 -6.134 -2.396 -3.796 1.00 0.00 N ATOM 151 CA ASP A 10 -6.990 -2.820 -4.954 1.00 0.00 C ATOM 152 C ASP A 10 -8.025 -1.731 -5.292 1.00 0.00 C ATOM 153 O ASP A 10 -9.194 -2.019 -5.468 1.00 0.00 O ATOM 154 CB ASP A 10 -7.691 -4.105 -4.499 1.00 0.00 C ATOM 155 CG ASP A 10 -6.771 -5.302 -4.748 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.506 -6.027 -3.804 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.348 -5.473 -5.880 1.00 0.00 O ATOM 0 H ASP A 10 -5.129 -2.433 -3.967 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.397 -2.981 -5.854 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.942 -4.040 -3.440 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.628 -4.233 -5.042 1.00 0.00 H new ATOM 162 N THR A 11 -7.606 -0.484 -5.384 1.00 0.00 N ATOM 163 CA THR A 11 -8.572 0.607 -5.713 1.00 0.00 C ATOM 164 C THR A 11 -7.924 1.627 -6.663 1.00 0.00 C ATOM 165 O THR A 11 -6.735 1.573 -6.917 1.00 0.00 O ATOM 166 CB THR A 11 -8.916 1.262 -4.369 1.00 0.00 C ATOM 167 OG1 THR A 11 -9.818 2.338 -4.588 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.644 1.793 -3.697 1.00 0.00 C ATOM 0 H THR A 11 -6.642 -0.182 -5.245 1.00 0.00 H new ATOM 0 HA THR A 11 -9.461 0.228 -6.217 1.00 0.00 H new ATOM 0 HB THR A 11 -9.376 0.518 -3.718 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.041 2.757 -3.731 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.902 2.255 -2.744 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.952 0.969 -3.525 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.173 2.533 -4.344 1.00 0.00 H new ATOM 176 N TYR A 12 -8.693 2.556 -7.190 1.00 0.00 N ATOM 177 CA TYR A 12 -8.118 3.572 -8.119 1.00 0.00 C ATOM 178 C TYR A 12 -8.471 4.985 -7.631 1.00 0.00 C ATOM 179 O TYR A 12 -9.595 5.427 -7.772 1.00 0.00 O ATOM 180 CB TYR A 12 -8.775 3.274 -9.471 1.00 0.00 C ATOM 181 CG TYR A 12 -8.152 4.107 -10.577 1.00 0.00 C ATOM 182 CD1 TYR A 12 -6.760 4.286 -10.647 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.975 4.684 -11.552 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.202 5.039 -11.685 1.00 0.00 C ATOM 185 CE2 TYR A 12 -8.414 5.440 -12.587 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.028 5.616 -12.655 1.00 0.00 C ATOM 187 OH TYR A 12 -6.477 6.356 -13.681 1.00 0.00 O ATOM 0 H TYR A 12 -9.693 2.650 -7.013 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.031 3.526 -8.180 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.668 2.215 -9.705 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.844 3.481 -9.413 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.121 3.842 -9.899 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -10.045 4.545 -11.505 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.132 5.175 -11.738 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.052 5.888 -13.334 1.00 0.00 H new ATOM 0 HH TYR A 12 -7.066 6.320 -14.463 1.00 0.00 H new ATOM 197 N LEU A 13 -7.523 5.694 -7.052 1.00 0.00 N ATOM 198 CA LEU A 13 -7.833 7.082 -6.555 1.00 0.00 C ATOM 199 C LEU A 13 -8.169 7.999 -7.742 1.00 0.00 C ATOM 200 O LEU A 13 -7.883 7.670 -8.878 1.00 0.00 O ATOM 201 CB LEU A 13 -6.574 7.584 -5.827 1.00 0.00 C ATOM 202 CG LEU A 13 -6.436 6.861 -4.479 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.429 5.714 -4.606 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.945 7.849 -3.415 1.00 0.00 C ATOM 0 H LEU A 13 -6.564 5.380 -6.903 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.692 7.080 -5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.691 7.404 -6.440 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.638 8.661 -5.669 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.407 6.460 -4.188 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.335 5.205 -3.647 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.776 5.007 -5.360 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.459 6.113 -4.902 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.847 7.335 -2.459 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.976 8.251 -3.711 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.662 8.664 -3.317 1.00 0.00 H new ATOM 216 N THR A 14 -8.780 9.141 -7.495 1.00 0.00 N ATOM 217 CA THR A 14 -9.132 10.059 -8.633 1.00 0.00 C ATOM 218 C THR A 14 -8.103 11.199 -8.782 1.00 0.00 C ATOM 219 O THR A 14 -7.868 11.671 -9.879 1.00 0.00 O ATOM 220 CB THR A 14 -10.541 10.610 -8.325 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.000 11.359 -9.440 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.525 11.512 -7.083 1.00 0.00 C ATOM 0 H THR A 14 -9.047 9.473 -6.568 1.00 0.00 H new ATOM 0 HA THR A 14 -9.119 9.523 -9.582 1.00 0.00 H new ATOM 0 HB THR A 14 -11.206 9.769 -8.130 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.895 11.711 -9.252 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.531 11.885 -6.891 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.180 10.940 -6.222 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.853 12.353 -7.253 1.00 0.00 H new ATOM 230 N HIS A 15 -7.486 11.650 -7.705 1.00 0.00 N ATOM 231 CA HIS A 15 -6.485 12.755 -7.830 1.00 0.00 C ATOM 232 C HIS A 15 -5.084 12.241 -7.466 1.00 0.00 C ATOM 233 O HIS A 15 -4.917 11.530 -6.492 1.00 0.00 O ATOM 234 CB HIS A 15 -6.934 13.827 -6.832 1.00 0.00 C ATOM 235 CG HIS A 15 -8.314 14.311 -7.187 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.694 14.580 -8.493 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.416 14.580 -6.413 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.976 14.991 -8.465 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.464 15.009 -7.222 1.00 0.00 N ATOM 0 H HIS A 15 -7.634 11.301 -6.758 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.433 13.145 -8.846 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.931 13.419 -5.821 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.233 14.661 -6.841 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.462 14.475 -5.339 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.541 15.272 -9.341 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.403 15.279 -6.929 1.00 0.00 H new ATOM 247 N ASP A 16 -4.073 12.597 -8.231 1.00 0.00 N ATOM 248 CA ASP A 16 -2.692 12.128 -7.912 1.00 0.00 C ATOM 249 C ASP A 16 -1.811 13.325 -7.526 1.00 0.00 C ATOM 250 O ASP A 16 -1.216 13.960 -8.376 1.00 0.00 O ATOM 251 CB ASP A 16 -2.182 11.474 -9.198 1.00 0.00 C ATOM 252 CG ASP A 16 -0.785 10.899 -8.960 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.645 9.689 -9.023 1.00 0.00 O ATOM 254 OD2 ASP A 16 0.123 11.679 -8.719 1.00 0.00 O ATOM 0 H ASP A 16 -4.150 13.190 -9.058 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.673 11.432 -7.073 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.864 10.683 -9.511 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.152 12.207 -10.004 1.00 0.00 H new ATOM 259 N SER A 17 -1.727 13.645 -6.250 1.00 0.00 N ATOM 260 CA SER A 17 -0.891 14.806 -5.821 1.00 0.00 C ATOM 261 C SER A 17 -0.068 14.430 -4.578 1.00 0.00 C ATOM 262 O SER A 17 -0.176 13.325 -4.086 1.00 0.00 O ATOM 263 CB SER A 17 -1.899 15.913 -5.493 1.00 0.00 C ATOM 264 OG SER A 17 -1.524 17.101 -6.177 1.00 0.00 O ATOM 0 H SER A 17 -2.202 13.151 -5.495 1.00 0.00 H new ATOM 0 HA SER A 17 -0.181 15.118 -6.587 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.902 15.608 -5.791 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.926 16.091 -4.418 1.00 0.00 H new ATOM 0 HG SER A 17 -2.166 17.813 -5.973 1.00 0.00 H new ATOM 270 N PRO A 18 0.734 15.359 -4.100 1.00 0.00 N ATOM 271 CA PRO A 18 1.567 15.085 -2.902 1.00 0.00 C ATOM 272 C PRO A 18 0.699 15.007 -1.631 1.00 0.00 C ATOM 273 O PRO A 18 1.023 14.281 -0.710 1.00 0.00 O ATOM 274 CB PRO A 18 2.525 16.273 -2.845 1.00 0.00 C ATOM 275 CG PRO A 18 1.824 17.373 -3.571 1.00 0.00 C ATOM 276 CD PRO A 18 0.943 16.727 -4.609 1.00 0.00 C ATOM 0 HA PRO A 18 2.088 14.129 -2.960 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.741 16.556 -1.815 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.478 16.034 -3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.230 17.973 -2.881 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.543 18.045 -4.040 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.001 17.260 -4.719 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.421 16.719 -5.589 1.00 0.00 H new ATOM 284 N SER A 19 -0.402 15.736 -1.567 1.00 0.00 N ATOM 285 CA SER A 19 -1.267 15.667 -0.339 1.00 0.00 C ATOM 286 C SER A 19 -2.308 14.547 -0.495 1.00 0.00 C ATOM 287 O SER A 19 -2.539 13.786 0.425 1.00 0.00 O ATOM 288 CB SER A 19 -1.959 17.031 -0.220 1.00 0.00 C ATOM 289 OG SER A 19 -1.055 17.968 0.349 1.00 0.00 O ATOM 0 H SER A 19 -0.732 16.364 -2.300 1.00 0.00 H new ATOM 0 HA SER A 19 -0.680 15.448 0.553 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.285 17.373 -1.202 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.851 16.946 0.400 1.00 0.00 H new ATOM 0 HG SER A 19 -1.494 18.841 0.425 1.00 0.00 H new ATOM 295 N VAL A 20 -2.937 14.432 -1.650 1.00 0.00 N ATOM 296 CA VAL A 20 -3.963 13.339 -1.836 1.00 0.00 C ATOM 297 C VAL A 20 -3.307 11.964 -1.616 1.00 0.00 C ATOM 298 O VAL A 20 -3.791 11.168 -0.832 1.00 0.00 O ATOM 299 CB VAL A 20 -4.486 13.466 -3.282 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.483 12.337 -3.587 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.181 14.822 -3.448 1.00 0.00 C ATOM 0 H VAL A 20 -2.789 15.035 -2.459 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.780 13.432 -1.121 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.648 13.392 -3.975 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.845 12.438 -4.610 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.988 11.373 -3.470 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.325 12.398 -2.897 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.553 14.918 -4.468 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.015 14.891 -2.750 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.470 15.623 -3.244 1.00 0.00 H new ATOM 311 N ARG A 21 -2.211 11.675 -2.293 1.00 0.00 N ATOM 312 CA ARG A 21 -1.545 10.333 -2.092 1.00 0.00 C ATOM 313 C ARG A 21 -1.172 10.162 -0.612 1.00 0.00 C ATOM 314 O ARG A 21 -1.500 9.161 -0.004 1.00 0.00 O ATOM 315 CB ARG A 21 -0.280 10.325 -2.966 1.00 0.00 C ATOM 316 CG ARG A 21 -0.671 10.085 -4.425 1.00 0.00 C ATOM 317 CD ARG A 21 0.468 10.538 -5.341 1.00 0.00 C ATOM 318 NE ARG A 21 1.611 9.645 -5.002 1.00 0.00 N ATOM 319 CZ ARG A 21 2.635 10.118 -4.346 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.241 11.195 -4.769 1.00 0.00 N ATOM 321 NH2 ARG A 21 3.055 9.514 -3.268 1.00 0.00 N ATOM 0 H ARG A 21 -1.755 12.295 -2.963 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.208 9.514 -2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.247 11.274 -2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.403 9.546 -2.628 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.883 9.028 -4.586 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.583 10.633 -4.663 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.191 10.444 -6.391 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.720 11.585 -5.170 1.00 0.00 H new ATOM 0 HE ARG A 21 1.593 8.664 -5.282 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.914 11.666 -5.612 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.041 11.565 -4.256 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.583 8.672 -2.938 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.855 9.884 -2.755 1.00 0.00 H new ATOM 335 N LYS A 22 -0.509 11.138 -0.018 1.00 0.00 N ATOM 336 CA LYS A 22 -0.156 11.008 1.442 1.00 0.00 C ATOM 337 C LYS A 22 -1.452 10.901 2.259 1.00 0.00 C ATOM 338 O LYS A 22 -1.541 10.111 3.179 1.00 0.00 O ATOM 339 CB LYS A 22 0.623 12.274 1.833 1.00 0.00 C ATOM 340 CG LYS A 22 2.105 12.088 1.498 1.00 0.00 C ATOM 341 CD LYS A 22 2.838 11.532 2.720 1.00 0.00 C ATOM 342 CE LYS A 22 2.897 12.603 3.811 1.00 0.00 C ATOM 343 NZ LYS A 22 3.991 12.162 4.722 1.00 0.00 N ATOM 0 H LYS A 22 -0.203 12.000 -0.469 1.00 0.00 H new ATOM 0 HA LYS A 22 0.447 10.121 1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.225 13.137 1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.503 12.473 2.898 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.215 11.408 0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.544 13.040 1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.325 10.646 3.093 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.846 11.224 2.443 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.106 13.586 3.389 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.948 12.679 4.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.094 12.847 5.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.761 11.226 5.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.883 12.105 4.191 1.00 0.00 H new ATOM 357 N THR A 23 -2.478 11.666 1.911 1.00 0.00 N ATOM 358 CA THR A 23 -3.783 11.560 2.667 1.00 0.00 C ATOM 359 C THR A 23 -4.235 10.089 2.659 1.00 0.00 C ATOM 360 O THR A 23 -4.645 9.555 3.673 1.00 0.00 O ATOM 361 CB THR A 23 -4.799 12.445 1.916 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.362 13.796 1.953 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.177 12.341 2.570 1.00 0.00 C ATOM 0 H THR A 23 -2.468 12.346 1.151 1.00 0.00 H new ATOM 0 HA THR A 23 -3.690 11.886 3.703 1.00 0.00 H new ATOM 0 HB THR A 23 -4.870 12.105 0.883 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.500 13.874 1.493 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.884 12.970 2.030 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.517 11.306 2.540 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.114 12.673 3.606 1.00 0.00 H new ATOM 371 N HIS A 24 -4.123 9.420 1.525 1.00 0.00 N ATOM 372 CA HIS A 24 -4.507 7.969 1.476 1.00 0.00 C ATOM 373 C HIS A 24 -3.586 7.175 2.423 1.00 0.00 C ATOM 374 O HIS A 24 -4.022 6.251 3.085 1.00 0.00 O ATOM 375 CB HIS A 24 -4.296 7.507 0.017 1.00 0.00 C ATOM 376 CG HIS A 24 -4.612 6.038 -0.098 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.890 5.564 -0.339 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.818 4.927 0.029 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.827 4.219 -0.341 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.584 3.779 -0.119 1.00 0.00 N ATOM 0 H HIS A 24 -3.787 9.813 0.646 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.540 7.810 1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.936 8.081 -0.653 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.266 7.693 -0.289 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.726 6.130 -0.488 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.754 4.943 0.216 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.678 3.574 -0.502 1.00 0.00 H new ATOM 388 N CYS A 25 -2.315 7.527 2.494 1.00 0.00 N ATOM 389 CA CYS A 25 -1.380 6.787 3.399 1.00 0.00 C ATOM 390 C CYS A 25 -1.229 7.536 4.733 1.00 0.00 C ATOM 391 O CYS A 25 -0.126 7.808 5.173 1.00 0.00 O ATOM 392 CB CYS A 25 -0.042 6.754 2.653 1.00 0.00 C ATOM 393 SG CYS A 25 0.974 5.399 3.290 1.00 0.00 S ATOM 0 H CYS A 25 -1.893 8.291 1.966 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.742 5.786 3.632 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.213 6.623 1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.479 7.703 2.778 1.00 0.00 H new ATOM 0 HG CYS A 25 0.331 4.277 3.161 1.00 0.00 H new ATOM 399 N SER A 26 -2.323 7.872 5.386 1.00 0.00 N ATOM 400 CA SER A 26 -2.221 8.599 6.687 1.00 0.00 C ATOM 401 C SER A 26 -2.771 7.732 7.829 1.00 0.00 C ATOM 402 O SER A 26 -3.414 8.233 8.734 1.00 0.00 O ATOM 403 CB SER A 26 -3.075 9.854 6.509 1.00 0.00 C ATOM 404 OG SER A 26 -2.472 10.936 7.208 1.00 0.00 O ATOM 0 H SER A 26 -3.273 7.673 5.072 1.00 0.00 H new ATOM 0 HA SER A 26 -1.189 8.840 6.942 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.169 10.097 5.451 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.083 9.679 6.886 1.00 0.00 H new ATOM 0 HG SER A 26 -3.017 11.743 7.095 1.00 0.00 H new ATOM 410 N GLY A 27 -2.532 6.434 7.802 1.00 0.00 N ATOM 411 CA GLY A 27 -3.048 5.558 8.892 1.00 0.00 C ATOM 412 C GLY A 27 -2.081 4.392 9.126 1.00 0.00 C ATOM 413 O GLY A 27 -1.748 3.669 8.206 1.00 0.00 O ATOM 0 H GLY A 27 -2.004 5.954 7.073 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.165 6.135 9.809 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.034 5.177 8.628 1.00 0.00 H new ATOM 417 N ARG A 28 -1.635 4.186 10.351 1.00 0.00 N ATOM 418 CA ARG A 28 -0.695 3.035 10.619 1.00 0.00 C ATOM 419 C ARG A 28 -1.306 1.710 10.106 1.00 0.00 C ATOM 420 O ARG A 28 -0.586 0.801 9.737 1.00 0.00 O ATOM 421 CB ARG A 28 -0.502 2.977 12.144 1.00 0.00 C ATOM 422 CG ARG A 28 0.463 1.843 12.503 1.00 0.00 C ATOM 423 CD ARG A 28 1.891 2.247 12.130 1.00 0.00 C ATOM 424 NE ARG A 28 2.765 1.287 12.860 1.00 0.00 N ATOM 425 CZ ARG A 28 3.621 0.555 12.200 1.00 0.00 C ATOM 426 NH1 ARG A 28 4.714 1.092 11.730 1.00 0.00 N ATOM 427 NH2 ARG A 28 3.385 -0.715 12.012 1.00 0.00 N ATOM 0 H ARG A 28 -1.875 4.753 11.164 1.00 0.00 H new ATOM 0 HA ARG A 28 0.256 3.176 10.105 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.111 3.928 12.507 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.462 2.819 12.635 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.403 1.625 13.569 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.182 0.932 11.975 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.050 2.186 11.053 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.100 3.275 12.425 1.00 0.00 H new ATOM 0 HE ARG A 28 2.695 1.202 13.874 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.900 2.084 11.878 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.383 0.520 11.214 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.532 -1.135 12.381 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.054 -1.287 11.496 1.00 0.00 H new ATOM 441 N LYS A 29 -2.624 1.592 10.075 1.00 0.00 N ATOM 442 CA LYS A 29 -3.245 0.312 9.576 1.00 0.00 C ATOM 443 C LYS A 29 -2.834 0.042 8.117 1.00 0.00 C ATOM 444 O LYS A 29 -2.728 -1.101 7.714 1.00 0.00 O ATOM 445 CB LYS A 29 -4.769 0.494 9.666 1.00 0.00 C ATOM 446 CG LYS A 29 -5.236 0.191 11.092 1.00 0.00 C ATOM 447 CD LYS A 29 -6.634 -0.428 11.052 1.00 0.00 C ATOM 448 CE LYS A 29 -6.795 -1.403 12.220 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.626 -2.515 11.680 1.00 0.00 N ATOM 0 H LYS A 29 -3.283 2.313 10.368 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.911 -0.536 10.174 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.041 1.513 9.392 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.268 -0.170 8.960 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.538 -0.492 11.577 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.249 1.106 11.684 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.391 0.354 11.110 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.786 -0.949 10.106 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.828 -1.766 12.568 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.280 -0.924 13.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.781 -3.226 12.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.543 -2.141 11.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.135 -2.956 10.876 1.00 0.00 H new ATOM 463 N HIS A 30 -2.612 1.073 7.311 1.00 0.00 N ATOM 464 CA HIS A 30 -2.216 0.832 5.868 1.00 0.00 C ATOM 465 C HIS A 30 -1.057 -0.178 5.776 1.00 0.00 C ATOM 466 O HIS A 30 -1.030 -1.008 4.886 1.00 0.00 O ATOM 467 CB HIS A 30 -1.771 2.187 5.296 1.00 0.00 C ATOM 468 CG HIS A 30 -1.853 2.139 3.796 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.726 2.084 2.991 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.924 2.121 2.940 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.143 2.034 1.713 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.476 2.053 1.625 1.00 0.00 N ATOM 0 H HIS A 30 -2.686 2.053 7.584 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.055 0.418 5.309 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.406 2.985 5.682 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.751 2.411 5.610 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.243 2.082 3.310 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.960 2.155 3.242 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.481 1.985 0.861 1.00 0.00 H new ATOM 480 N LYS A 31 -0.105 -0.128 6.691 1.00 0.00 N ATOM 481 CA LYS A 31 1.031 -1.118 6.629 1.00 0.00 C ATOM 482 C LYS A 31 0.471 -2.536 6.794 1.00 0.00 C ATOM 483 O LYS A 31 0.690 -3.390 5.956 1.00 0.00 O ATOM 484 CB LYS A 31 1.987 -0.780 7.785 1.00 0.00 C ATOM 485 CG LYS A 31 3.391 -1.285 7.449 1.00 0.00 C ATOM 486 CD LYS A 31 4.115 -1.678 8.739 1.00 0.00 C ATOM 487 CE LYS A 31 3.550 -3.002 9.258 1.00 0.00 C ATOM 488 NZ LYS A 31 4.405 -4.054 8.641 1.00 0.00 N ATOM 0 H LYS A 31 -0.065 0.540 7.461 1.00 0.00 H new ATOM 0 HA LYS A 31 1.557 -1.067 5.676 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.006 0.297 7.952 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.635 -1.239 8.709 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.330 -2.142 6.778 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.952 -0.510 6.926 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.185 -1.775 8.553 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.991 -0.898 9.490 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.590 -3.049 10.346 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.505 -3.124 8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.157 -4.982 9.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.251 -4.067 7.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.405 -3.849 8.839 1.00 0.00 H new ATOM 502 N GLU A 32 -0.276 -2.790 7.852 1.00 0.00 N ATOM 503 CA GLU A 32 -0.868 -4.165 8.028 1.00 0.00 C ATOM 504 C GLU A 32 -1.787 -4.475 6.833 1.00 0.00 C ATOM 505 O GLU A 32 -1.816 -5.587 6.342 1.00 0.00 O ATOM 506 CB GLU A 32 -1.683 -4.139 9.332 1.00 0.00 C ATOM 507 CG GLU A 32 -2.212 -5.543 9.632 1.00 0.00 C ATOM 508 CD GLU A 32 -1.124 -6.360 10.330 1.00 0.00 C ATOM 509 OE1 GLU A 32 -0.081 -6.559 9.728 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.351 -6.774 11.455 1.00 0.00 O ATOM 0 H GLU A 32 -0.498 -2.119 8.588 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.095 -4.932 8.076 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.060 -3.790 10.156 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.513 -3.438 9.241 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.098 -5.482 10.264 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.514 -6.035 8.707 1.00 0.00 H new ATOM 517 N ASN A 33 -2.529 -3.491 6.350 1.00 0.00 N ATOM 518 CA ASN A 33 -3.434 -3.744 5.169 1.00 0.00 C ATOM 519 C ASN A 33 -2.618 -4.286 3.981 1.00 0.00 C ATOM 520 O ASN A 33 -3.082 -5.147 3.257 1.00 0.00 O ATOM 521 CB ASN A 33 -4.065 -2.390 4.801 1.00 0.00 C ATOM 522 CG ASN A 33 -5.250 -2.108 5.733 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.848 -3.024 6.262 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.621 -0.872 5.964 1.00 0.00 N ATOM 0 H ASN A 33 -2.547 -2.539 6.717 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.198 -4.483 5.411 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.324 -1.596 4.887 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.399 -2.402 3.764 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.408 -0.683 6.585 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.123 -0.099 5.523 1.00 0.00 H new ATOM 531 N VAL A 34 -1.406 -3.799 3.774 1.00 0.00 N ATOM 532 CA VAL A 34 -0.584 -4.321 2.620 1.00 0.00 C ATOM 533 C VAL A 34 -0.366 -5.834 2.781 1.00 0.00 C ATOM 534 O VAL A 34 -0.421 -6.573 1.816 1.00 0.00 O ATOM 535 CB VAL A 34 0.759 -3.566 2.654 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.707 -4.108 1.569 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.495 -2.077 2.405 1.00 0.00 C ATOM 0 H VAL A 34 -0.959 -3.078 4.341 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.086 -4.162 1.666 1.00 0.00 H new ATOM 0 HB VAL A 34 1.228 -3.708 3.628 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.651 -3.564 1.606 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.891 -5.168 1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.251 -3.976 0.588 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.438 -1.532 2.427 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.024 -1.949 1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.166 -1.690 3.181 1.00 0.00 H new ATOM 547 N LYS A 35 -0.134 -6.311 3.992 1.00 0.00 N ATOM 548 CA LYS A 35 0.069 -7.796 4.183 1.00 0.00 C ATOM 549 C LYS A 35 -1.121 -8.561 3.581 1.00 0.00 C ATOM 550 O LYS A 35 -0.944 -9.574 2.934 1.00 0.00 O ATOM 551 CB LYS A 35 0.147 -8.046 5.697 1.00 0.00 C ATOM 552 CG LYS A 35 1.468 -7.496 6.237 1.00 0.00 C ATOM 553 CD LYS A 35 1.707 -8.034 7.649 1.00 0.00 C ATOM 554 CE LYS A 35 2.614 -7.070 8.416 1.00 0.00 C ATOM 555 NZ LYS A 35 3.103 -7.852 9.586 1.00 0.00 N ATOM 0 H LYS A 35 -0.077 -5.749 4.841 1.00 0.00 H new ATOM 0 HA LYS A 35 0.978 -8.138 3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.692 -7.565 6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.073 -9.114 5.904 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.290 -7.786 5.582 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.442 -6.406 6.251 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.757 -8.150 8.171 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.166 -9.021 7.600 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.442 -6.728 7.795 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.067 -6.182 8.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.733 -7.258 10.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.293 -8.158 10.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.625 -8.687 9.252 1.00 0.00 H new ATOM 569 N ASP A 36 -2.332 -8.068 3.769 1.00 0.00 N ATOM 570 CA ASP A 36 -3.524 -8.775 3.176 1.00 0.00 C ATOM 571 C ASP A 36 -3.358 -8.901 1.651 1.00 0.00 C ATOM 572 O ASP A 36 -3.767 -9.887 1.066 1.00 0.00 O ATOM 573 CB ASP A 36 -4.758 -7.917 3.502 1.00 0.00 C ATOM 574 CG ASP A 36 -6.020 -8.627 3.007 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.205 -8.691 1.803 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.778 -9.094 3.841 1.00 0.00 O ATOM 0 H ASP A 36 -2.544 -7.222 4.298 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.626 -9.780 3.586 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.822 -7.747 4.577 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.669 -6.939 3.029 1.00 0.00 H new ATOM 581 N TYR A 37 -2.756 -7.920 0.996 1.00 0.00 N ATOM 582 CA TYR A 37 -2.578 -8.031 -0.497 1.00 0.00 C ATOM 583 C TYR A 37 -1.695 -9.246 -0.822 1.00 0.00 C ATOM 584 O TYR A 37 -2.073 -10.094 -1.610 1.00 0.00 O ATOM 585 CB TYR A 37 -1.891 -6.736 -0.964 1.00 0.00 C ATOM 586 CG TYR A 37 -1.748 -6.754 -2.467 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.830 -6.393 -3.280 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.533 -7.136 -3.050 1.00 0.00 C ATOM 589 CE1 TYR A 37 -2.697 -6.413 -4.673 1.00 0.00 C ATOM 590 CE2 TYR A 37 -0.400 -7.156 -4.443 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.482 -6.794 -5.255 1.00 0.00 C ATOM 592 OH TYR A 37 -1.350 -6.814 -6.629 1.00 0.00 O ATOM 0 H TYR A 37 -2.389 -7.068 1.421 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.535 -8.163 -1.001 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.476 -5.870 -0.654 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.911 -6.643 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.767 -6.099 -2.832 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.302 -7.415 -2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.532 -6.134 -5.299 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.537 -7.451 -4.892 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.443 -7.100 -6.866 1.00 0.00 H new ATOM 602 N TYR A 38 -0.529 -9.348 -0.213 1.00 0.00 N ATOM 603 CA TYR A 38 0.357 -10.525 -0.492 1.00 0.00 C ATOM 604 C TYR A 38 0.252 -11.568 0.637 1.00 0.00 C ATOM 605 O TYR A 38 1.226 -12.198 0.992 1.00 0.00 O ATOM 606 CB TYR A 38 1.795 -9.976 -0.654 1.00 0.00 C ATOM 607 CG TYR A 38 2.333 -9.369 0.631 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.191 -7.994 0.875 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.002 -10.172 1.566 1.00 0.00 C ATOM 610 CE1 TYR A 38 2.705 -7.430 2.047 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.514 -9.606 2.740 1.00 0.00 C ATOM 612 CZ TYR A 38 3.364 -8.235 2.981 1.00 0.00 C ATOM 613 OH TYR A 38 3.872 -7.679 4.137 1.00 0.00 O ATOM 0 H TYR A 38 -0.159 -8.673 0.457 1.00 0.00 H new ATOM 0 HA TYR A 38 0.055 -11.042 -1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.454 -10.782 -0.975 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.806 -9.222 -1.441 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.683 -7.369 0.155 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.123 -11.229 1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.593 -6.372 2.231 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.025 -10.228 3.460 1.00 0.00 H new ATOM 0 HH TYR A 38 3.502 -6.780 4.257 1.00 0.00 H new ATOM 623 N GLN A 39 -0.931 -11.780 1.186 1.00 0.00 N ATOM 624 CA GLN A 39 -1.075 -12.809 2.273 1.00 0.00 C ATOM 625 C GLN A 39 -1.331 -14.193 1.658 1.00 0.00 C ATOM 626 O GLN A 39 -0.831 -15.190 2.145 1.00 0.00 O ATOM 627 CB GLN A 39 -2.272 -12.377 3.135 1.00 0.00 C ATOM 628 CG GLN A 39 -2.436 -13.345 4.308 1.00 0.00 C ATOM 629 CD GLN A 39 -3.405 -14.467 3.913 1.00 0.00 C ATOM 630 OE1 GLN A 39 -4.298 -14.256 3.117 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.270 -15.662 4.437 1.00 0.00 N ATOM 0 H GLN A 39 -1.789 -11.291 0.931 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.168 -12.878 2.873 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -2.119 -11.363 3.506 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.180 -12.363 2.533 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.469 -13.765 4.584 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.814 -12.814 5.182 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.522 -15.844 5.106 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.913 -16.409 4.176 1.00 0.00 H new ATOM 640 N LYS A 40 -2.091 -14.266 0.584 1.00 0.00 N ATOM 641 CA LYS A 40 -2.351 -15.600 -0.057 1.00 0.00 C ATOM 642 C LYS A 40 -1.417 -15.830 -1.265 1.00 0.00 C ATOM 643 O LYS A 40 -1.695 -16.667 -2.104 1.00 0.00 O ATOM 644 CB LYS A 40 -3.803 -15.550 -0.529 1.00 0.00 C ATOM 645 CG LYS A 40 -4.440 -16.934 -0.385 1.00 0.00 C ATOM 646 CD LYS A 40 -5.178 -17.020 0.953 1.00 0.00 C ATOM 647 CE LYS A 40 -6.375 -16.065 0.938 1.00 0.00 C ATOM 648 NZ LYS A 40 -7.376 -16.691 1.846 1.00 0.00 N ATOM 0 H LYS A 40 -2.537 -13.469 0.129 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.169 -16.414 0.644 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.361 -14.819 0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.847 -15.225 -1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.133 -17.114 -1.207 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.673 -17.706 -0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.516 -18.041 1.129 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.504 -16.762 1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.092 -15.072 1.286 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.774 -15.948 -0.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.227 -16.095 1.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.631 -17.633 1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.970 -16.784 2.799 1.00 0.00 H new ATOM 662 N TRP A 41 -0.314 -15.110 -1.367 1.00 0.00 N ATOM 663 CA TRP A 41 0.612 -15.318 -2.525 1.00 0.00 C ATOM 664 C TRP A 41 1.869 -16.070 -2.063 1.00 0.00 C ATOM 665 O TRP A 41 2.200 -17.113 -2.594 1.00 0.00 O ATOM 666 CB TRP A 41 0.981 -13.913 -3.010 1.00 0.00 C ATOM 667 CG TRP A 41 1.731 -14.011 -4.298 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.291 -14.645 -5.409 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.044 -13.472 -4.628 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.249 -14.528 -6.401 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.348 -13.813 -5.967 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.991 -12.726 -3.903 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.549 -13.430 -6.565 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.201 -12.338 -4.502 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.479 -12.690 -5.831 1.00 0.00 C ATOM 0 H TRP A 41 -0.022 -14.395 -0.701 1.00 0.00 H new ATOM 0 HA TRP A 41 0.152 -15.910 -3.316 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.080 -13.316 -3.146 1.00 0.00 H new ATOM 0 HB3 TRP A 41 1.589 -13.406 -2.261 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.346 -15.159 -5.506 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.155 -14.921 -7.337 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.786 -12.450 -2.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.758 -13.704 -7.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.921 -11.766 -3.936 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.411 -12.389 -6.286 1.00 0.00 H new ATOM 686 N MET A 42 2.571 -15.551 -1.076 1.00 0.00 N ATOM 687 CA MET A 42 3.802 -16.242 -0.587 1.00 0.00 C ATOM 688 C MET A 42 3.915 -16.090 0.941 1.00 0.00 C ATOM 689 O MET A 42 4.892 -15.569 1.445 1.00 0.00 O ATOM 690 CB MET A 42 4.962 -15.533 -1.297 1.00 0.00 C ATOM 691 CG MET A 42 5.934 -16.573 -1.865 1.00 0.00 C ATOM 692 SD MET A 42 5.119 -17.509 -3.185 1.00 0.00 S ATOM 693 CE MET A 42 4.784 -16.113 -4.286 1.00 0.00 C ATOM 0 H MET A 42 2.341 -14.682 -0.594 1.00 0.00 H new ATOM 0 HA MET A 42 3.796 -17.311 -0.798 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.579 -14.903 -2.100 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.483 -14.878 -0.598 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.825 -16.079 -2.252 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.262 -17.249 -1.075 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.979 -16.408 -5.317 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.741 -15.813 -4.186 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.430 -15.276 -4.019 1.00 0.00 H new ATOM 703 N GLU A 43 2.919 -16.537 1.683 1.00 0.00 N ATOM 704 CA GLU A 43 2.985 -16.402 3.185 1.00 0.00 C ATOM 705 C GLU A 43 4.222 -17.136 3.732 1.00 0.00 C ATOM 706 O GLU A 43 4.152 -18.302 4.072 1.00 0.00 O ATOM 707 CB GLU A 43 1.704 -17.041 3.744 1.00 0.00 C ATOM 708 CG GLU A 43 1.531 -16.638 5.210 1.00 0.00 C ATOM 709 CD GLU A 43 2.262 -17.640 6.105 1.00 0.00 C ATOM 710 OE1 GLU A 43 1.656 -18.634 6.466 1.00 0.00 O ATOM 711 OE2 GLU A 43 3.417 -17.396 6.414 1.00 0.00 O ATOM 0 H GLU A 43 2.076 -16.983 1.322 1.00 0.00 H new ATOM 0 HA GLU A 43 3.063 -15.355 3.479 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.840 -16.718 3.163 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.759 -18.126 3.658 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.926 -15.635 5.371 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.472 -16.609 5.468 1.00 0.00 H new ATOM 718 N GLU A 44 5.352 -16.464 3.823 1.00 0.00 N ATOM 719 CA GLU A 44 6.586 -17.136 4.353 1.00 0.00 C ATOM 720 C GLU A 44 7.705 -16.106 4.599 1.00 0.00 C ATOM 721 O GLU A 44 8.188 -15.967 5.706 1.00 0.00 O ATOM 722 CB GLU A 44 7.002 -18.123 3.259 1.00 0.00 C ATOM 723 CG GLU A 44 7.543 -19.401 3.903 1.00 0.00 C ATOM 724 CD GLU A 44 7.247 -20.595 2.993 1.00 0.00 C ATOM 725 OE1 GLU A 44 6.538 -21.487 3.431 1.00 0.00 O ATOM 726 OE2 GLU A 44 7.737 -20.599 1.876 1.00 0.00 O ATOM 0 H GLU A 44 5.471 -15.487 3.555 1.00 0.00 H new ATOM 0 HA GLU A 44 6.401 -17.631 5.306 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.149 -18.357 2.622 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.763 -17.675 2.620 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.617 -19.312 4.067 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.083 -19.552 4.880 1.00 0.00 H new ATOM 733 N GLN A 45 8.117 -15.383 3.576 1.00 0.00 N ATOM 734 CA GLN A 45 9.201 -14.366 3.766 1.00 0.00 C ATOM 735 C GLN A 45 9.175 -13.324 2.633 1.00 0.00 C ATOM 736 O GLN A 45 9.992 -13.366 1.731 1.00 0.00 O ATOM 737 CB GLN A 45 10.503 -15.169 3.730 1.00 0.00 C ATOM 738 CG GLN A 45 11.532 -14.514 4.653 1.00 0.00 C ATOM 739 CD GLN A 45 12.446 -15.593 5.248 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.970 -16.598 5.739 1.00 0.00 O ATOM 741 NE2 GLN A 45 13.747 -15.433 5.228 1.00 0.00 N ATOM 0 H GLN A 45 7.750 -15.455 2.627 1.00 0.00 H new ATOM 0 HA GLN A 45 9.085 -13.812 4.698 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.318 -16.196 4.045 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.888 -15.212 2.711 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.124 -13.787 4.097 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.026 -13.970 5.451 1.00 0.00 H new ATOM 0 HE21 GLN A 45 14.151 -14.591 4.817 1.00 0.00 H new ATOM 0 HE22 GLN A 45 14.355 -16.150 5.623 1.00 0.00 H new ATOM 750 N ALA A 46 8.244 -12.393 2.667 1.00 0.00 N ATOM 751 CA ALA A 46 8.175 -11.362 1.588 1.00 0.00 C ATOM 752 C ALA A 46 7.939 -9.971 2.192 1.00 0.00 C ATOM 753 O ALA A 46 6.873 -9.400 2.049 1.00 0.00 O ATOM 754 CB ALA A 46 6.993 -11.782 0.713 1.00 0.00 C ATOM 0 H ALA A 46 7.534 -12.307 3.394 1.00 0.00 H new ATOM 0 HA ALA A 46 9.101 -11.301 1.016 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.876 -11.072 -0.106 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.176 -12.777 0.307 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.083 -11.797 1.313 1.00 0.00 H new ATOM 760 N GLN A 47 8.929 -9.411 2.858 1.00 0.00 N ATOM 761 CA GLN A 47 8.753 -8.053 3.453 1.00 0.00 C ATOM 762 C GLN A 47 9.853 -7.095 2.956 1.00 0.00 C ATOM 763 O GLN A 47 10.266 -6.202 3.672 1.00 0.00 O ATOM 764 CB GLN A 47 8.861 -8.259 4.965 1.00 0.00 C ATOM 765 CG GLN A 47 7.863 -7.341 5.676 1.00 0.00 C ATOM 766 CD GLN A 47 7.295 -8.057 6.909 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.989 -8.821 7.549 1.00 0.00 O ATOM 768 NE2 GLN A 47 6.055 -7.843 7.275 1.00 0.00 N ATOM 0 H GLN A 47 9.843 -9.837 3.011 1.00 0.00 H new ATOM 0 HA GLN A 47 7.800 -7.607 3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 47 8.658 -9.300 5.217 1.00 0.00 H new ATOM 0 HB3 GLN A 47 9.875 -8.042 5.301 1.00 0.00 H new ATOM 0 HG2 GLN A 47 8.354 -6.415 5.975 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.055 -7.069 4.996 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.469 -7.202 6.740 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.676 -8.317 8.095 1.00 0.00 H new ATOM 777 N SER A 48 10.322 -7.260 1.733 1.00 0.00 N ATOM 778 CA SER A 48 11.382 -6.339 1.205 1.00 0.00 C ATOM 779 C SER A 48 10.752 -5.339 0.221 1.00 0.00 C ATOM 780 O SER A 48 10.972 -4.147 0.320 1.00 0.00 O ATOM 781 CB SER A 48 12.396 -7.235 0.490 1.00 0.00 C ATOM 782 OG SER A 48 11.702 -8.232 -0.249 1.00 0.00 O ATOM 0 H SER A 48 10.017 -7.987 1.086 1.00 0.00 H new ATOM 0 HA SER A 48 11.858 -5.762 1.998 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.019 -6.639 -0.177 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.062 -7.701 1.216 1.00 0.00 H new ATOM 0 HG SER A 48 12.348 -8.807 -0.710 1.00 0.00 H new ATOM 788 N LEU A 49 9.960 -5.812 -0.725 1.00 0.00 N ATOM 789 CA LEU A 49 9.313 -4.865 -1.703 1.00 0.00 C ATOM 790 C LEU A 49 8.396 -3.848 -0.984 1.00 0.00 C ATOM 791 O LEU A 49 8.109 -2.798 -1.528 1.00 0.00 O ATOM 792 CB LEU A 49 8.492 -5.728 -2.686 1.00 0.00 C ATOM 793 CG LEU A 49 7.395 -6.505 -1.932 1.00 0.00 C ATOM 794 CD1 LEU A 49 6.043 -6.289 -2.620 1.00 0.00 C ATOM 795 CD2 LEU A 49 7.726 -8.005 -1.928 1.00 0.00 C ATOM 0 H LEU A 49 9.737 -6.798 -0.860 1.00 0.00 H new ATOM 0 HA LEU A 49 10.074 -4.285 -2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.039 -5.092 -3.447 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.150 -6.426 -3.204 1.00 0.00 H new ATOM 0 HG LEU A 49 7.346 -6.141 -0.906 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.270 -6.840 -2.084 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.799 -5.227 -2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.097 -6.647 -3.648 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.947 -8.548 -1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.783 -8.368 -2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.684 -8.165 -1.433 1.00 0.00 H new ATOM 807 N ILE A 50 7.933 -4.131 0.224 1.00 0.00 N ATOM 808 CA ILE A 50 7.045 -3.142 0.931 1.00 0.00 C ATOM 809 C ILE A 50 7.901 -2.059 1.608 1.00 0.00 C ATOM 810 O ILE A 50 7.686 -0.880 1.402 1.00 0.00 O ATOM 811 CB ILE A 50 6.261 -3.939 1.988 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.480 -5.078 1.310 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.291 -3.010 2.725 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.479 -4.514 0.294 1.00 0.00 C ATOM 0 H ILE A 50 8.129 -4.989 0.740 1.00 0.00 H new ATOM 0 HA ILE A 50 6.371 -2.644 0.235 1.00 0.00 H new ATOM 0 HB ILE A 50 6.962 -4.365 2.706 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.173 -5.754 0.809 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.952 -5.663 2.063 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.739 -3.580 3.472 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.851 -2.215 3.216 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.592 -2.574 2.011 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.936 -5.334 -0.175 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.774 -3.857 0.804 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.014 -3.949 -0.469 1.00 0.00 H new ATOM 826 N ASP A 51 8.869 -2.445 2.419 1.00 0.00 N ATOM 827 CA ASP A 51 9.729 -1.411 3.105 1.00 0.00 C ATOM 828 C ASP A 51 10.395 -0.494 2.064 1.00 0.00 C ATOM 829 O ASP A 51 10.504 0.700 2.269 1.00 0.00 O ATOM 830 CB ASP A 51 10.803 -2.178 3.893 1.00 0.00 C ATOM 831 CG ASP A 51 11.469 -1.236 4.898 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.758 -0.459 5.514 1.00 0.00 O ATOM 833 OD2 ASP A 51 12.679 -1.309 5.035 1.00 0.00 O ATOM 0 H ASP A 51 9.099 -3.415 2.634 1.00 0.00 H new ATOM 0 HA ASP A 51 9.129 -0.784 3.765 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.353 -3.023 4.414 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.549 -2.585 3.210 1.00 0.00 H new ATOM 838 N LYS A 52 10.844 -1.039 0.949 1.00 0.00 N ATOM 839 CA LYS A 52 11.505 -0.171 -0.095 1.00 0.00 C ATOM 840 C LYS A 52 10.555 0.956 -0.541 1.00 0.00 C ATOM 841 O LYS A 52 10.988 2.063 -0.800 1.00 0.00 O ATOM 842 CB LYS A 52 11.834 -1.083 -1.287 1.00 0.00 C ATOM 843 CG LYS A 52 13.181 -1.769 -1.048 1.00 0.00 C ATOM 844 CD LYS A 52 13.363 -2.902 -2.060 1.00 0.00 C ATOM 845 CE LYS A 52 14.852 -3.226 -2.202 1.00 0.00 C ATOM 846 NZ LYS A 52 14.918 -4.283 -3.249 1.00 0.00 N ATOM 0 H LYS A 52 10.784 -2.031 0.718 1.00 0.00 H new ATOM 0 HA LYS A 52 12.405 0.296 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.051 -1.830 -1.414 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.869 -0.499 -2.207 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.991 -1.047 -1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.225 -2.163 -0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.817 -3.787 -1.733 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.950 -2.611 -3.026 1.00 0.00 H new ATOM 0 HE2 LYS A 52 15.422 -2.344 -2.495 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.271 -3.578 -1.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 15.909 -4.558 -3.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.373 -5.113 -2.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.518 -3.918 -4.137 1.00 0.00 H new ATOM 860 N THR A 53 9.266 0.690 -0.634 1.00 0.00 N ATOM 861 CA THR A 53 8.311 1.770 -1.066 1.00 0.00 C ATOM 862 C THR A 53 7.758 2.521 0.158 1.00 0.00 C ATOM 863 O THR A 53 7.571 3.722 0.112 1.00 0.00 O ATOM 864 CB THR A 53 7.173 1.060 -1.821 1.00 0.00 C ATOM 865 OG1 THR A 53 7.711 0.247 -2.871 1.00 0.00 O ATOM 866 CG2 THR A 53 6.212 2.106 -2.401 1.00 0.00 C ATOM 0 H THR A 53 8.840 -0.215 -0.433 1.00 0.00 H new ATOM 0 HA THR A 53 8.806 2.507 -1.698 1.00 0.00 H new ATOM 0 HB THR A 53 6.628 0.418 -1.129 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.853 -0.664 -2.539 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.406 1.603 -2.936 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.793 2.703 -1.591 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.753 2.756 -3.089 1.00 0.00 H new