USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 485 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 44 SER OG : rot -93:sc= 0.329 USER MOD Set 1.2: A 84 THR OG1 : rot 180:sc= 0.314 USER MOD Single : A 25 MET CE :methyl 179:sc= -0.627 (180deg=-0.636) USER MOD Single : A 26 LYS NZ :NH3+ 156:sc= -0.458 (180deg=-1.46!) USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= 0.476 (180deg=0.428) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -124:sc= 0.531 (180deg=0.047) USER MOD Single : A 42 THR OG1 : rot -98:sc= 0.675 USER MOD Single : A 45 THR OG1 : rot 76:sc= 0.594 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl -127:sc= 0 (180deg=-0.847) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 177:sc= 0.54 (180deg=0.535) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 148:sc= 1.35 (180deg=0.526) USER MOD Single : A 90 LYS NZ :NH3+ -114:sc= 0.232 (180deg=-0.225) USER MOD Single : A 91 LYS NZ :NH3+ -168:sc= -0.0254 (180deg=-0.182) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.225 3.345 7.394 1.00 45.41 N ATOM 2 CA ALA A 22 0.212 2.539 6.151 1.00 52.22 C ATOM 3 C ALA A 22 -1.090 1.718 6.064 1.00 21.03 C ATOM 4 O ALA A 22 -1.131 0.552 6.474 1.00 42.31 O ATOM 5 CB ALA A 22 1.464 1.645 6.092 1.00 43.21 C ATOM 0 HA ALA A 22 0.238 3.201 5.285 1.00 52.22 H new ATOM 0 HB1 ALA A 22 1.447 1.055 5.175 1.00 43.21 H new ATOM 0 HB2 ALA A 22 2.358 2.269 6.106 1.00 43.21 H new ATOM 0 HB3 ALA A 22 1.475 0.977 6.953 1.00 43.21 H new ATOM 13 N GLU A 23 -2.167 2.357 5.567 1.00 11.14 N ATOM 14 CA GLU A 23 -3.505 1.736 5.475 1.00 24.15 C ATOM 15 C GLU A 23 -3.643 0.959 4.156 1.00 51.24 C ATOM 16 O GLU A 23 -3.262 1.455 3.094 1.00 54.11 O ATOM 17 CB GLU A 23 -4.618 2.817 5.593 1.00 54.12 C ATOM 18 CG GLU A 23 -4.546 3.923 4.518 1.00 31.12 C ATOM 19 CD GLU A 23 -5.672 4.961 4.613 1.00 73.31 C ATOM 20 OE1 GLU A 23 -5.557 5.900 5.431 1.00 12.34 O ATOM 21 OE2 GLU A 23 -6.675 4.850 3.876 1.00 25.25 O ATOM 0 H GLU A 23 -2.135 3.315 5.219 1.00 11.14 H new ATOM 0 HA GLU A 23 -3.620 1.036 6.302 1.00 24.15 H new ATOM 0 HB2 GLU A 23 -5.591 2.329 5.531 1.00 54.12 H new ATOM 0 HB3 GLU A 23 -4.556 3.279 6.578 1.00 54.12 H new ATOM 0 HG2 GLU A 23 -3.587 4.434 4.601 1.00 31.12 H new ATOM 0 HG3 GLU A 23 -4.576 3.459 3.532 1.00 31.12 H new ATOM 28 N ILE A 24 -4.179 -0.262 4.233 1.00 62.22 N ATOM 29 CA ILE A 24 -4.413 -1.099 3.050 1.00 25.03 C ATOM 30 C ILE A 24 -5.683 -0.637 2.316 1.00 31.12 C ATOM 31 O ILE A 24 -6.774 -0.622 2.901 1.00 54.11 O ATOM 32 CB ILE A 24 -4.558 -2.616 3.432 1.00 23.22 C ATOM 33 CG1 ILE A 24 -3.265 -3.147 4.126 1.00 31.33 C ATOM 34 CG2 ILE A 24 -4.919 -3.480 2.195 1.00 70.42 C ATOM 35 CD1 ILE A 24 -2.036 -3.240 3.237 1.00 60.10 C ATOM 0 H ILE A 24 -4.462 -0.697 5.111 1.00 62.22 H new ATOM 0 HA ILE A 24 -3.547 -0.991 2.397 1.00 25.03 H new ATOM 0 HB ILE A 24 -5.380 -2.698 4.143 1.00 23.22 H new ATOM 0 HG12 ILE A 24 -3.033 -2.497 4.970 1.00 31.33 H new ATOM 0 HG13 ILE A 24 -3.473 -4.136 4.534 1.00 31.33 H new ATOM 0 HG21 ILE A 24 -5.012 -4.524 2.495 1.00 70.42 H new ATOM 0 HG22 ILE A 24 -5.865 -3.138 1.776 1.00 70.42 H new ATOM 0 HG23 ILE A 24 -4.134 -3.386 1.444 1.00 70.42 H new ATOM 0 HD11 ILE A 24 -1.195 -3.620 3.817 1.00 60.10 H new ATOM 0 HD12 ILE A 24 -2.238 -3.916 2.406 1.00 60.10 H new ATOM 0 HD13 ILE A 24 -1.792 -2.251 2.849 1.00 60.10 H new ATOM 47 N MET A 25 -5.519 -0.234 1.052 1.00 21.42 N ATOM 48 CA MET A 25 -6.631 -0.023 0.110 1.00 14.31 C ATOM 49 C MET A 25 -6.288 -0.728 -1.209 1.00 24.23 C ATOM 50 O MET A 25 -5.111 -0.821 -1.589 1.00 12.35 O ATOM 51 CB MET A 25 -6.920 1.498 -0.124 1.00 30.02 C ATOM 52 CG MET A 25 -7.414 2.254 1.124 1.00 43.03 C ATOM 53 SD MET A 25 -8.103 3.883 0.759 1.00 23.04 S ATOM 54 CE MET A 25 -6.693 4.775 0.118 1.00 2.45 C ATOM 0 H MET A 25 -4.603 -0.042 0.647 1.00 21.42 H new ATOM 0 HA MET A 25 -7.542 -0.446 0.534 1.00 14.31 H new ATOM 0 HB2 MET A 25 -6.010 1.976 -0.486 1.00 30.02 H new ATOM 0 HB3 MET A 25 -7.667 1.596 -0.912 1.00 30.02 H new ATOM 0 HG2 MET A 25 -8.172 1.653 1.626 1.00 43.03 H new ATOM 0 HG3 MET A 25 -6.584 2.368 1.821 1.00 43.03 H new ATOM 0 HE1 MET A 25 -6.996 5.785 -0.158 1.00 2.45 H new ATOM 0 HE2 MET A 25 -5.917 4.825 0.881 1.00 2.45 H new ATOM 0 HE3 MET A 25 -6.305 4.260 -0.761 1.00 2.45 H new ATOM 64 N LYS A 26 -7.307 -1.267 -1.884 1.00 32.43 N ATOM 65 CA LYS A 26 -7.144 -1.870 -3.217 1.00 4.02 C ATOM 66 C LYS A 26 -7.133 -0.757 -4.278 1.00 53.13 C ATOM 67 O LYS A 26 -7.584 0.360 -4.001 1.00 64.44 O ATOM 68 CB LYS A 26 -8.246 -2.935 -3.446 1.00 11.11 C ATOM 69 CG LYS A 26 -8.125 -4.139 -2.474 1.00 75.30 C ATOM 70 CD LYS A 26 -9.278 -5.176 -2.563 1.00 44.21 C ATOM 71 CE LYS A 26 -10.561 -4.759 -1.812 1.00 24.21 C ATOM 72 NZ LYS A 26 -11.254 -3.590 -2.422 1.00 35.32 N ATOM 0 H LYS A 26 -8.263 -1.300 -1.529 1.00 32.43 H new ATOM 0 HA LYS A 26 -6.190 -2.392 -3.296 1.00 4.02 H new ATOM 0 HB2 LYS A 26 -9.225 -2.471 -3.324 1.00 11.11 H new ATOM 0 HB3 LYS A 26 -8.190 -3.295 -4.473 1.00 11.11 H new ATOM 0 HG2 LYS A 26 -7.182 -4.650 -2.669 1.00 75.30 H new ATOM 0 HG3 LYS A 26 -8.077 -3.759 -1.454 1.00 75.30 H new ATOM 0 HD2 LYS A 26 -9.522 -5.343 -3.612 1.00 44.21 H new ATOM 0 HD3 LYS A 26 -8.928 -6.127 -2.162 1.00 44.21 H new ATOM 0 HE2 LYS A 26 -11.248 -5.605 -1.785 1.00 24.21 H new ATOM 0 HE3 LYS A 26 -10.307 -4.522 -0.779 1.00 24.21 H new ATOM 0 HZ1 LYS A 26 -12.260 -3.606 -2.158 1.00 35.32 H new ATOM 0 HZ2 LYS A 26 -10.820 -2.710 -2.077 1.00 35.32 H new ATOM 0 HZ3 LYS A 26 -11.167 -3.636 -3.457 1.00 35.32 H new ATOM 86 N LYS A 27 -6.610 -1.075 -5.481 1.00 0.02 N ATOM 87 CA LYS A 27 -6.233 -0.074 -6.511 1.00 63.54 C ATOM 88 C LYS A 27 -7.422 0.848 -6.886 1.00 22.52 C ATOM 89 O LYS A 27 -7.264 2.072 -6.938 1.00 11.41 O ATOM 90 CB LYS A 27 -5.638 -0.802 -7.766 1.00 22.30 C ATOM 91 CG LYS A 27 -4.615 0.017 -8.617 1.00 74.14 C ATOM 92 CD LYS A 27 -5.239 1.182 -9.429 1.00 1.14 C ATOM 93 CE LYS A 27 -4.189 2.003 -10.199 1.00 32.53 C ATOM 94 NZ LYS A 27 -4.817 3.059 -11.037 1.00 14.22 N ATOM 0 H LYS A 27 -6.435 -2.037 -5.770 1.00 0.02 H new ATOM 0 HA LYS A 27 -5.465 0.577 -6.094 1.00 63.54 H new ATOM 0 HB2 LYS A 27 -5.150 -1.718 -7.432 1.00 22.30 H new ATOM 0 HB3 LYS A 27 -6.463 -1.098 -8.414 1.00 22.30 H new ATOM 0 HG2 LYS A 27 -3.852 0.422 -7.953 1.00 74.14 H new ATOM 0 HG3 LYS A 27 -4.111 -0.660 -9.306 1.00 74.14 H new ATOM 0 HD2 LYS A 27 -5.966 0.779 -10.134 1.00 1.14 H new ATOM 0 HD3 LYS A 27 -5.783 1.840 -8.752 1.00 1.14 H new ATOM 0 HE2 LYS A 27 -3.498 2.463 -9.492 1.00 32.53 H new ATOM 0 HE3 LYS A 27 -3.601 1.338 -10.832 1.00 32.53 H new ATOM 0 HZ1 LYS A 27 -4.082 3.704 -11.391 1.00 14.22 H new ATOM 0 HZ2 LYS A 27 -5.307 2.618 -11.841 1.00 14.22 H new ATOM 0 HZ3 LYS A 27 -5.502 3.594 -10.466 1.00 14.22 H new ATOM 108 N THR A 28 -8.602 0.246 -7.116 1.00 62.43 N ATOM 109 CA THR A 28 -9.821 0.983 -7.514 1.00 54.33 C ATOM 110 C THR A 28 -10.322 1.923 -6.393 1.00 34.22 C ATOM 111 O THR A 28 -10.832 3.012 -6.674 1.00 63.45 O ATOM 112 CB THR A 28 -10.962 -0.001 -7.965 1.00 44.13 C ATOM 113 OG1 THR A 28 -12.122 0.725 -8.419 1.00 51.54 O ATOM 114 CG2 THR A 28 -11.378 -0.977 -6.849 1.00 25.14 C ATOM 0 H THR A 28 -8.741 -0.761 -7.032 1.00 62.43 H new ATOM 0 HA THR A 28 -9.549 1.605 -8.367 1.00 54.33 H new ATOM 0 HB THR A 28 -10.550 -0.586 -8.787 1.00 44.13 H new ATOM 0 HG1 THR A 28 -12.817 0.092 -8.695 1.00 51.54 H new ATOM 0 HG21 THR A 28 -12.168 -1.633 -7.215 1.00 25.14 H new ATOM 0 HG22 THR A 28 -10.518 -1.577 -6.551 1.00 25.14 H new ATOM 0 HG23 THR A 28 -11.743 -0.414 -5.990 1.00 25.14 H new ATOM 122 N ASP A 29 -10.148 1.492 -5.130 1.00 74.02 N ATOM 123 CA ASP A 29 -10.539 2.276 -3.941 1.00 51.20 C ATOM 124 C ASP A 29 -9.629 3.496 -3.795 1.00 72.22 C ATOM 125 O ASP A 29 -10.092 4.619 -3.582 1.00 52.13 O ATOM 126 CB ASP A 29 -10.444 1.392 -2.671 1.00 74.51 C ATOM 127 CG ASP A 29 -11.378 0.181 -2.726 1.00 4.15 C ATOM 128 OD1 ASP A 29 -10.962 -0.881 -3.227 1.00 63.02 O ATOM 129 OD2 ASP A 29 -12.534 0.293 -2.282 1.00 51.32 O ATOM 0 H ASP A 29 -9.732 0.589 -4.904 1.00 74.02 H new ATOM 0 HA ASP A 29 -11.568 2.615 -4.063 1.00 51.20 H new ATOM 0 HB2 ASP A 29 -9.417 1.049 -2.548 1.00 74.51 H new ATOM 0 HB3 ASP A 29 -10.686 1.994 -1.795 1.00 74.51 H new ATOM 134 N PHE A 30 -8.325 3.237 -3.943 1.00 70.41 N ATOM 135 CA PHE A 30 -7.282 4.241 -3.804 1.00 13.42 C ATOM 136 C PHE A 30 -7.353 5.286 -4.932 1.00 52.34 C ATOM 137 O PHE A 30 -7.113 6.465 -4.684 1.00 63.41 O ATOM 138 CB PHE A 30 -5.891 3.558 -3.793 1.00 64.00 C ATOM 139 CG PHE A 30 -4.745 4.557 -3.819 1.00 64.10 C ATOM 140 CD1 PHE A 30 -4.402 5.268 -2.675 1.00 2.41 C ATOM 141 CD2 PHE A 30 -4.041 4.820 -4.999 1.00 21.45 C ATOM 142 CE1 PHE A 30 -3.399 6.202 -2.699 1.00 72.23 C ATOM 143 CE2 PHE A 30 -3.038 5.751 -5.017 1.00 43.01 C ATOM 144 CZ PHE A 30 -2.721 6.446 -3.868 1.00 24.13 C ATOM 0 H PHE A 30 -7.967 2.308 -4.166 1.00 70.41 H new ATOM 0 HA PHE A 30 -7.437 4.761 -2.859 1.00 13.42 H new ATOM 0 HB2 PHE A 30 -5.804 2.935 -2.903 1.00 64.00 H new ATOM 0 HB3 PHE A 30 -5.809 2.896 -4.655 1.00 64.00 H new ATOM 0 HD1 PHE A 30 -4.934 5.082 -1.754 1.00 2.41 H new ATOM 0 HD2 PHE A 30 -4.291 4.284 -5.903 1.00 21.45 H new ATOM 0 HE1 PHE A 30 -3.143 6.745 -1.801 1.00 72.23 H new ATOM 0 HE2 PHE A 30 -2.495 5.942 -5.931 1.00 43.01 H new ATOM 0 HZ PHE A 30 -1.935 7.186 -3.888 1.00 24.13 H new ATOM 154 N ASP A 31 -7.672 4.824 -6.157 1.00 73.53 N ATOM 155 CA ASP A 31 -7.631 5.645 -7.389 1.00 2.43 C ATOM 156 C ASP A 31 -8.454 6.944 -7.225 1.00 61.02 C ATOM 157 O ASP A 31 -8.032 8.024 -7.655 1.00 23.33 O ATOM 158 CB ASP A 31 -8.147 4.809 -8.593 1.00 61.22 C ATOM 159 CG ASP A 31 -7.855 5.463 -9.960 1.00 25.44 C ATOM 160 OD1 ASP A 31 -8.646 6.320 -10.417 1.00 72.44 O ATOM 161 OD2 ASP A 31 -6.815 5.130 -10.577 1.00 14.40 O ATOM 0 H ASP A 31 -7.968 3.862 -6.323 1.00 73.53 H new ATOM 0 HA ASP A 31 -6.598 5.937 -7.578 1.00 2.43 H new ATOM 0 HB2 ASP A 31 -7.686 3.821 -8.565 1.00 61.22 H new ATOM 0 HB3 ASP A 31 -9.222 4.662 -8.490 1.00 61.22 H new ATOM 166 N LYS A 32 -9.588 6.802 -6.517 1.00 2.31 N ATOM 167 CA LYS A 32 -10.550 7.887 -6.222 1.00 20.33 C ATOM 168 C LYS A 32 -9.876 9.092 -5.515 1.00 4.20 C ATOM 169 O LYS A 32 -10.274 10.244 -5.709 1.00 52.33 O ATOM 170 CB LYS A 32 -11.695 7.306 -5.341 1.00 34.40 C ATOM 171 CG LYS A 32 -12.379 6.055 -5.949 1.00 74.14 C ATOM 172 CD LYS A 32 -13.341 5.352 -4.967 1.00 40.51 C ATOM 173 CE LYS A 32 -13.923 4.050 -5.540 1.00 73.01 C ATOM 174 NZ LYS A 32 -14.799 3.349 -4.566 1.00 42.40 N ATOM 0 H LYS A 32 -9.872 5.906 -6.122 1.00 2.31 H new ATOM 0 HA LYS A 32 -10.950 8.264 -7.163 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -11.292 7.048 -4.362 1.00 34.40 H new ATOM 0 HB3 LYS A 32 -12.447 8.079 -5.183 1.00 34.40 H new ATOM 0 HG2 LYS A 32 -12.931 6.348 -6.842 1.00 74.14 H new ATOM 0 HG3 LYS A 32 -11.613 5.348 -6.266 1.00 74.14 H new ATOM 0 HD2 LYS A 32 -12.811 5.132 -4.040 1.00 40.51 H new ATOM 0 HD3 LYS A 32 -14.156 6.030 -4.715 1.00 40.51 H new ATOM 0 HE2 LYS A 32 -14.493 4.275 -6.442 1.00 73.01 H new ATOM 0 HE3 LYS A 32 -13.108 3.389 -5.834 1.00 73.01 H new ATOM 0 HZ1 LYS A 32 -15.168 2.477 -4.996 1.00 42.40 H new ATOM 0 HZ2 LYS A 32 -14.251 3.110 -3.715 1.00 42.40 H new ATOM 0 HZ3 LYS A 32 -15.592 3.969 -4.304 1.00 42.40 H new ATOM 188 N VAL A 33 -8.837 8.800 -4.715 1.00 11.35 N ATOM 189 CA VAL A 33 -8.059 9.805 -3.951 1.00 73.14 C ATOM 190 C VAL A 33 -6.561 9.783 -4.337 1.00 61.22 C ATOM 191 O VAL A 33 -5.742 10.366 -3.627 1.00 52.52 O ATOM 192 CB VAL A 33 -8.216 9.572 -2.394 1.00 24.24 C ATOM 193 CG1 VAL A 33 -9.653 9.890 -1.921 1.00 51.52 C ATOM 194 CG2 VAL A 33 -7.791 8.131 -1.994 1.00 11.23 C ATOM 0 H VAL A 33 -8.504 7.846 -4.575 1.00 11.35 H new ATOM 0 HA VAL A 33 -8.461 10.785 -4.207 1.00 73.14 H new ATOM 0 HB VAL A 33 -7.544 10.264 -1.886 1.00 24.24 H new ATOM 0 HG11 VAL A 33 -9.728 9.720 -0.847 1.00 51.52 H new ATOM 0 HG12 VAL A 33 -9.886 10.932 -2.141 1.00 51.52 H new ATOM 0 HG13 VAL A 33 -10.359 9.243 -2.441 1.00 51.52 H new ATOM 0 HG21 VAL A 33 -7.910 8.002 -0.918 1.00 11.23 H new ATOM 0 HG22 VAL A 33 -8.417 7.408 -2.518 1.00 11.23 H new ATOM 0 HG23 VAL A 33 -6.747 7.971 -2.265 1.00 11.23 H new ATOM 204 N ALA A 34 -6.222 9.165 -5.495 1.00 31.25 N ATOM 205 CA ALA A 34 -4.816 8.968 -5.936 1.00 53.41 C ATOM 206 C ALA A 34 -4.040 10.294 -6.058 1.00 2.32 C ATOM 207 O ALA A 34 -2.864 10.370 -5.677 1.00 53.24 O ATOM 208 CB ALA A 34 -4.771 8.199 -7.266 1.00 33.05 C ATOM 0 H ALA A 34 -6.911 8.790 -6.148 1.00 31.25 H new ATOM 0 HA ALA A 34 -4.323 8.380 -5.162 1.00 53.41 H new ATOM 0 HB1 ALA A 34 -3.734 8.064 -7.573 1.00 33.05 H new ATOM 0 HB2 ALA A 34 -5.242 7.224 -7.139 1.00 33.05 H new ATOM 0 HB3 ALA A 34 -5.306 8.763 -8.031 1.00 33.05 H new ATOM 214 N SER A 35 -4.735 11.347 -6.536 1.00 50.12 N ATOM 215 CA SER A 35 -4.147 12.691 -6.752 1.00 73.44 C ATOM 216 C SER A 35 -3.802 13.411 -5.420 1.00 73.30 C ATOM 217 O SER A 35 -3.233 14.503 -5.438 1.00 31.31 O ATOM 218 CB SER A 35 -5.122 13.558 -7.586 1.00 12.53 C ATOM 219 OG SER A 35 -5.530 12.886 -8.769 1.00 44.02 O ATOM 0 H SER A 35 -5.723 11.292 -6.785 1.00 50.12 H new ATOM 0 HA SER A 35 -3.211 12.555 -7.293 1.00 73.44 H new ATOM 0 HB2 SER A 35 -5.997 13.804 -6.985 1.00 12.53 H new ATOM 0 HB3 SER A 35 -4.640 14.500 -7.848 1.00 12.53 H new ATOM 0 HG SER A 35 -6.146 13.457 -9.274 1.00 44.02 H new ATOM 225 N GLU A 36 -4.178 12.801 -4.276 1.00 11.11 N ATOM 226 CA GLU A 36 -3.861 13.314 -2.928 1.00 52.21 C ATOM 227 C GLU A 36 -2.619 12.610 -2.346 1.00 64.23 C ATOM 228 O GLU A 36 -2.225 12.890 -1.205 1.00 70.13 O ATOM 229 CB GLU A 36 -5.084 13.120 -1.976 1.00 71.22 C ATOM 230 CG GLU A 36 -6.410 13.724 -2.500 1.00 52.02 C ATOM 231 CD GLU A 36 -6.313 15.227 -2.832 1.00 51.41 C ATOM 232 OE1 GLU A 36 -6.253 16.050 -1.891 1.00 45.13 O ATOM 233 OE2 GLU A 36 -6.299 15.591 -4.032 1.00 1.03 O ATOM 0 H GLU A 36 -4.714 11.933 -4.263 1.00 11.11 H new ATOM 0 HA GLU A 36 -3.641 14.378 -3.013 1.00 52.21 H new ATOM 0 HB2 GLU A 36 -5.229 12.053 -1.804 1.00 71.22 H new ATOM 0 HB3 GLU A 36 -4.851 13.570 -1.011 1.00 71.22 H new ATOM 0 HG2 GLU A 36 -6.719 13.182 -3.394 1.00 52.02 H new ATOM 0 HG3 GLU A 36 -7.189 13.575 -1.752 1.00 52.02 H new ATOM 240 N TYR A 37 -2.010 11.683 -3.124 1.00 53.21 N ATOM 241 CA TYR A 37 -0.859 10.861 -2.671 1.00 32.12 C ATOM 242 C TYR A 37 0.258 10.820 -3.736 1.00 23.33 C ATOM 243 O TYR A 37 0.071 11.293 -4.863 1.00 3.35 O ATOM 244 CB TYR A 37 -1.337 9.425 -2.316 1.00 13.05 C ATOM 245 CG TYR A 37 -2.380 9.378 -1.185 1.00 1.13 C ATOM 246 CD1 TYR A 37 -1.996 9.298 0.147 1.00 3.50 C ATOM 247 CD2 TYR A 37 -3.749 9.436 -1.455 1.00 32.12 C ATOM 248 CE1 TYR A 37 -2.930 9.292 1.167 1.00 70.45 C ATOM 249 CE2 TYR A 37 -4.686 9.425 -0.444 1.00 63.33 C ATOM 250 CZ TYR A 37 -4.277 9.343 0.864 1.00 34.42 C ATOM 251 OH TYR A 37 -5.214 9.326 1.876 1.00 0.13 O ATOM 0 H TYR A 37 -2.301 11.483 -4.081 1.00 53.21 H new ATOM 0 HA TYR A 37 -0.440 11.324 -1.777 1.00 32.12 H new ATOM 0 HB2 TYR A 37 -1.761 8.963 -3.207 1.00 13.05 H new ATOM 0 HB3 TYR A 37 -0.474 8.826 -2.026 1.00 13.05 H new ATOM 0 HD1 TYR A 37 -0.946 9.239 0.392 1.00 3.50 H new ATOM 0 HD2 TYR A 37 -4.082 9.491 -2.481 1.00 32.12 H new ATOM 0 HE1 TYR A 37 -2.608 9.248 2.197 1.00 70.45 H new ATOM 0 HE2 TYR A 37 -5.738 9.481 -0.680 1.00 63.33 H new ATOM 0 HH TYR A 37 -6.114 9.369 1.490 1.00 0.13 H new ATOM 261 N THR A 38 1.422 10.244 -3.362 1.00 4.22 N ATOM 262 CA THR A 38 2.622 10.189 -4.222 1.00 12.34 C ATOM 263 C THR A 38 3.259 8.779 -4.167 1.00 1.44 C ATOM 264 O THR A 38 3.433 8.207 -3.082 1.00 13.50 O ATOM 265 CB THR A 38 3.665 11.293 -3.814 1.00 64.04 C ATOM 266 OG1 THR A 38 4.771 11.292 -4.729 1.00 60.45 O ATOM 267 CG2 THR A 38 4.191 11.121 -2.375 1.00 34.41 C ATOM 0 H THR A 38 1.555 9.803 -2.452 1.00 4.22 H new ATOM 0 HA THR A 38 2.315 10.390 -5.248 1.00 12.34 H new ATOM 0 HB THR A 38 3.140 12.247 -3.857 1.00 64.04 H new ATOM 0 HG1 THR A 38 5.413 11.984 -4.467 1.00 60.45 H new ATOM 0 HG21 THR A 38 4.907 11.912 -2.152 1.00 34.41 H new ATOM 0 HG22 THR A 38 3.358 11.177 -1.674 1.00 34.41 H new ATOM 0 HG23 THR A 38 4.681 10.152 -2.280 1.00 34.41 H new ATOM 275 N LYS A 39 3.573 8.219 -5.355 1.00 53.22 N ATOM 276 CA LYS A 39 4.090 6.842 -5.512 1.00 61.54 C ATOM 277 C LYS A 39 5.577 6.816 -5.118 1.00 64.45 C ATOM 278 O LYS A 39 6.419 7.345 -5.851 1.00 2.21 O ATOM 279 CB LYS A 39 3.860 6.368 -6.993 1.00 73.42 C ATOM 280 CG LYS A 39 3.818 4.829 -7.230 1.00 1.01 C ATOM 281 CD LYS A 39 5.206 4.159 -7.275 1.00 52.23 C ATOM 282 CE LYS A 39 5.117 2.638 -7.488 1.00 34.53 C ATOM 283 NZ LYS A 39 4.485 2.256 -8.776 1.00 72.10 N ATOM 0 H LYS A 39 3.474 8.715 -6.241 1.00 53.22 H new ATOM 0 HA LYS A 39 3.559 6.151 -4.858 1.00 61.54 H new ATOM 0 HB2 LYS A 39 2.921 6.794 -7.346 1.00 73.42 H new ATOM 0 HB3 LYS A 39 4.653 6.787 -7.613 1.00 73.42 H new ATOM 0 HG2 LYS A 39 3.229 4.367 -6.438 1.00 1.01 H new ATOM 0 HG3 LYS A 39 3.301 4.631 -8.169 1.00 1.01 H new ATOM 0 HD2 LYS A 39 5.794 4.602 -8.079 1.00 52.23 H new ATOM 0 HD3 LYS A 39 5.735 4.362 -6.344 1.00 52.23 H new ATOM 0 HE2 LYS A 39 6.120 2.214 -7.445 1.00 34.53 H new ATOM 0 HE3 LYS A 39 4.549 2.197 -6.669 1.00 34.53 H new ATOM 0 HZ1 LYS A 39 3.675 1.629 -8.593 1.00 72.10 H new ATOM 0 HZ2 LYS A 39 4.157 3.111 -9.269 1.00 72.10 H new ATOM 0 HZ3 LYS A 39 5.180 1.760 -9.370 1.00 72.10 H new ATOM 297 N ILE A 40 5.890 6.221 -3.951 1.00 33.02 N ATOM 298 CA ILE A 40 7.268 6.215 -3.397 1.00 62.53 C ATOM 299 C ILE A 40 8.001 4.884 -3.703 1.00 51.42 C ATOM 300 O ILE A 40 9.217 4.785 -3.507 1.00 74.11 O ATOM 301 CB ILE A 40 7.270 6.506 -1.841 1.00 71.13 C ATOM 302 CG1 ILE A 40 6.564 5.364 -1.042 1.00 51.12 C ATOM 303 CG2 ILE A 40 6.603 7.875 -1.544 1.00 42.15 C ATOM 304 CD1 ILE A 40 6.653 5.474 0.473 1.00 44.32 C ATOM 0 H ILE A 40 5.208 5.735 -3.368 1.00 33.02 H new ATOM 0 HA ILE A 40 7.812 7.020 -3.892 1.00 62.53 H new ATOM 0 HB ILE A 40 8.308 6.544 -1.512 1.00 71.13 H new ATOM 0 HG12 ILE A 40 5.512 5.342 -1.326 1.00 51.12 H new ATOM 0 HG13 ILE A 40 6.996 4.411 -1.346 1.00 51.12 H new ATOM 0 HG21 ILE A 40 6.613 8.059 -0.470 1.00 42.15 H new ATOM 0 HG22 ILE A 40 7.154 8.666 -2.053 1.00 42.15 H new ATOM 0 HG23 ILE A 40 5.573 7.863 -1.901 1.00 42.15 H new ATOM 0 HD11 ILE A 40 6.131 4.633 0.930 1.00 44.32 H new ATOM 0 HD12 ILE A 40 7.699 5.461 0.778 1.00 44.32 H new ATOM 0 HD13 ILE A 40 6.192 6.407 0.798 1.00 44.32 H new ATOM 316 N GLY A 41 7.252 3.863 -4.172 1.00 65.20 N ATOM 317 CA GLY A 41 7.837 2.560 -4.537 1.00 62.52 C ATOM 318 C GLY A 41 6.790 1.460 -4.622 1.00 62.11 C ATOM 319 O GLY A 41 5.592 1.744 -4.520 1.00 62.20 O ATOM 0 H GLY A 41 6.242 3.918 -4.306 1.00 65.20 H new ATOM 0 HA2 GLY A 41 8.346 2.649 -5.497 1.00 62.52 H new ATOM 0 HA3 GLY A 41 8.592 2.284 -3.800 1.00 62.52 H new ATOM 323 N THR A 42 7.231 0.212 -4.840 1.00 72.23 N ATOM 324 CA THR A 42 6.366 -0.982 -4.763 1.00 73.01 C ATOM 325 C THR A 42 7.043 -2.034 -3.867 1.00 2.32 C ATOM 326 O THR A 42 8.253 -2.264 -3.989 1.00 32.24 O ATOM 327 CB THR A 42 6.105 -1.587 -6.185 1.00 61.25 C ATOM 328 OG1 THR A 42 5.672 -0.556 -7.080 1.00 61.24 O ATOM 329 CG2 THR A 42 5.045 -2.707 -6.162 1.00 60.35 C ATOM 0 H THR A 42 8.200 -0.002 -5.076 1.00 72.23 H new ATOM 0 HA THR A 42 5.404 -0.690 -4.341 1.00 73.01 H new ATOM 0 HB THR A 42 7.045 -2.021 -6.525 1.00 61.25 H new ATOM 0 HG1 THR A 42 4.695 -0.572 -7.149 1.00 61.24 H new ATOM 0 HG21 THR A 42 4.901 -3.093 -7.171 1.00 60.35 H new ATOM 0 HG22 THR A 42 5.382 -3.513 -5.510 1.00 60.35 H new ATOM 0 HG23 THR A 42 4.102 -2.308 -5.788 1.00 60.35 H new ATOM 337 N ILE A 43 6.273 -2.653 -2.952 1.00 72.21 N ATOM 338 CA ILE A 43 6.772 -3.748 -2.089 1.00 13.33 C ATOM 339 C ILE A 43 5.967 -5.034 -2.334 1.00 12.21 C ATOM 340 O ILE A 43 4.876 -5.001 -2.909 1.00 10.35 O ATOM 341 CB ILE A 43 6.724 -3.378 -0.553 1.00 2.45 C ATOM 342 CG1 ILE A 43 5.256 -3.138 -0.056 1.00 50.05 C ATOM 343 CG2 ILE A 43 7.621 -2.153 -0.251 1.00 41.33 C ATOM 344 CD1 ILE A 43 5.120 -2.907 1.450 1.00 72.52 C ATOM 0 H ILE A 43 5.295 -2.413 -2.789 1.00 72.21 H new ATOM 0 HA ILE A 43 7.816 -3.908 -2.358 1.00 13.33 H new ATOM 0 HB ILE A 43 7.116 -4.232 -0.000 1.00 2.45 H new ATOM 0 HG12 ILE A 43 4.846 -2.275 -0.581 1.00 50.05 H new ATOM 0 HG13 ILE A 43 4.648 -3.999 -0.334 1.00 50.05 H new ATOM 0 HG21 ILE A 43 7.571 -1.919 0.812 1.00 41.33 H new ATOM 0 HG22 ILE A 43 8.651 -2.380 -0.524 1.00 41.33 H new ATOM 0 HG23 ILE A 43 7.273 -1.296 -0.828 1.00 41.33 H new ATOM 0 HD11 ILE A 43 4.071 -2.750 1.701 1.00 72.52 H new ATOM 0 HD12 ILE A 43 5.495 -3.778 1.987 1.00 72.52 H new ATOM 0 HD13 ILE A 43 5.697 -2.028 1.737 1.00 72.52 H new ATOM 356 N SER A 44 6.542 -6.159 -1.903 1.00 65.12 N ATOM 357 CA SER A 44 5.903 -7.482 -1.963 1.00 30.40 C ATOM 358 C SER A 44 6.148 -8.226 -0.642 1.00 41.43 C ATOM 359 O SER A 44 7.135 -7.951 0.057 1.00 13.11 O ATOM 360 CB SER A 44 6.457 -8.295 -3.160 1.00 21.13 C ATOM 361 OG SER A 44 6.255 -7.608 -4.385 1.00 2.43 O ATOM 0 H SER A 44 7.477 -6.180 -1.496 1.00 65.12 H new ATOM 0 HA SER A 44 4.830 -7.359 -2.108 1.00 30.40 H new ATOM 0 HB2 SER A 44 7.521 -8.480 -3.015 1.00 21.13 H new ATOM 0 HB3 SER A 44 5.967 -9.268 -3.200 1.00 21.13 H new ATOM 0 HG SER A 44 5.410 -7.898 -4.787 1.00 2.43 H new ATOM 367 N THR A 45 5.241 -9.158 -0.302 1.00 52.20 N ATOM 368 CA THR A 45 5.403 -10.050 0.860 1.00 11.34 C ATOM 369 C THR A 45 6.410 -11.175 0.528 1.00 25.33 C ATOM 370 O THR A 45 6.783 -11.346 -0.640 1.00 53.23 O ATOM 371 CB THR A 45 4.034 -10.659 1.319 1.00 64.21 C ATOM 372 OG1 THR A 45 3.430 -11.425 0.267 1.00 13.02 O ATOM 373 CG2 THR A 45 3.043 -9.577 1.767 1.00 52.12 C ATOM 0 H THR A 45 4.378 -9.314 -0.823 1.00 52.20 H new ATOM 0 HA THR A 45 5.790 -9.455 1.687 1.00 11.34 H new ATOM 0 HB THR A 45 4.257 -11.306 2.167 1.00 64.21 H new ATOM 0 HG1 THR A 45 3.893 -12.284 0.180 1.00 13.02 H new ATOM 0 HG21 THR A 45 2.108 -10.045 2.076 1.00 52.12 H new ATOM 0 HG22 THR A 45 3.465 -9.021 2.604 1.00 52.12 H new ATOM 0 HG23 THR A 45 2.850 -8.895 0.939 1.00 52.12 H new ATOM 381 N THR A 46 6.843 -11.919 1.569 1.00 44.31 N ATOM 382 CA THR A 46 7.861 -13.001 1.463 1.00 51.54 C ATOM 383 C THR A 46 7.557 -14.023 0.335 1.00 22.42 C ATOM 384 O THR A 46 8.476 -14.518 -0.334 1.00 62.43 O ATOM 385 CB THR A 46 7.989 -13.747 2.834 1.00 41.23 C ATOM 386 OG1 THR A 46 6.690 -14.182 3.277 1.00 24.44 O ATOM 387 CG2 THR A 46 8.622 -12.847 3.916 1.00 75.30 C ATOM 0 H THR A 46 6.495 -11.788 2.519 1.00 44.31 H new ATOM 0 HA THR A 46 8.803 -12.519 1.203 1.00 51.54 H new ATOM 0 HB THR A 46 8.641 -14.607 2.682 1.00 41.23 H new ATOM 0 HG1 THR A 46 6.776 -14.649 4.134 1.00 24.44 H new ATOM 0 HG21 THR A 46 8.694 -13.400 4.853 1.00 75.30 H new ATOM 0 HG22 THR A 46 9.619 -12.541 3.598 1.00 75.30 H new ATOM 0 HG23 THR A 46 8.001 -11.963 4.063 1.00 75.30 H new ATOM 395 N GLY A 47 6.269 -14.320 0.143 1.00 2.03 N ATOM 396 CA GLY A 47 5.809 -15.172 -0.952 1.00 40.44 C ATOM 397 C GLY A 47 4.313 -15.026 -1.151 1.00 63.53 C ATOM 398 O GLY A 47 3.761 -13.953 -0.871 1.00 10.15 O ATOM 0 H GLY A 47 5.518 -13.976 0.742 1.00 2.03 H new ATOM 0 HA2 GLY A 47 6.331 -14.906 -1.871 1.00 40.44 H new ATOM 0 HA3 GLY A 47 6.053 -16.212 -0.737 1.00 40.44 H new ATOM 402 N GLU A 48 3.647 -16.086 -1.641 1.00 12.34 N ATOM 403 CA GLU A 48 2.178 -16.116 -1.751 1.00 20.20 C ATOM 404 C GLU A 48 1.555 -16.343 -0.362 1.00 32.23 C ATOM 405 O GLU A 48 1.421 -17.484 0.112 1.00 54.20 O ATOM 406 CB GLU A 48 1.712 -17.186 -2.770 1.00 21.22 C ATOM 407 CG GLU A 48 2.238 -16.971 -4.209 1.00 73.43 C ATOM 408 CD GLU A 48 1.545 -17.874 -5.244 1.00 72.13 C ATOM 409 OE1 GLU A 48 1.913 -19.062 -5.349 1.00 53.54 O ATOM 410 OE2 GLU A 48 0.611 -17.405 -5.940 1.00 61.53 O ATOM 0 H GLU A 48 4.105 -16.937 -1.968 1.00 12.34 H new ATOM 0 HA GLU A 48 1.835 -15.152 -2.127 1.00 20.20 H new ATOM 0 HB2 GLU A 48 2.035 -18.167 -2.421 1.00 21.22 H new ATOM 0 HB3 GLU A 48 0.622 -17.198 -2.793 1.00 21.22 H new ATOM 0 HG2 GLU A 48 2.094 -15.928 -4.491 1.00 73.43 H new ATOM 0 HG3 GLU A 48 3.311 -17.161 -4.230 1.00 73.43 H new ATOM 417 N MET A 49 1.235 -15.224 0.304 1.00 33.45 N ATOM 418 CA MET A 49 0.700 -15.210 1.678 1.00 12.22 C ATOM 419 C MET A 49 -0.839 -15.191 1.655 1.00 35.11 C ATOM 420 O MET A 49 -1.456 -14.948 0.611 1.00 11.24 O ATOM 421 CB MET A 49 1.254 -13.975 2.440 1.00 4.01 C ATOM 422 CG MET A 49 2.789 -13.864 2.431 1.00 33.33 C ATOM 423 SD MET A 49 3.632 -15.161 3.356 1.00 63.12 S ATOM 424 CE MET A 49 3.411 -14.588 5.040 1.00 50.32 C ATOM 0 H MET A 49 1.341 -14.293 -0.098 1.00 33.45 H new ATOM 0 HA MET A 49 1.018 -16.115 2.195 1.00 12.22 H new ATOM 0 HB2 MET A 49 0.833 -13.071 1.999 1.00 4.01 H new ATOM 0 HB3 MET A 49 0.910 -14.016 3.473 1.00 4.01 H new ATOM 0 HG2 MET A 49 3.137 -13.886 1.398 1.00 33.33 H new ATOM 0 HG3 MET A 49 3.074 -12.896 2.843 1.00 33.33 H new ATOM 0 HE1 MET A 49 4.379 -14.544 5.539 1.00 50.32 H new ATOM 0 HE2 MET A 49 2.962 -13.595 5.030 1.00 50.32 H new ATOM 0 HE3 MET A 49 2.757 -15.276 5.576 1.00 50.32 H new ATOM 434 N SER A 50 -1.437 -15.461 2.831 1.00 22.41 N ATOM 435 CA SER A 50 -2.898 -15.432 3.038 1.00 70.32 C ATOM 436 C SER A 50 -3.413 -13.971 2.918 1.00 71.32 C ATOM 437 O SER A 50 -2.631 -13.059 3.158 1.00 64.02 O ATOM 438 CB SER A 50 -3.200 -16.044 4.427 1.00 32.22 C ATOM 439 OG SER A 50 -2.622 -17.334 4.546 1.00 4.35 O ATOM 0 H SER A 50 -0.915 -15.708 3.672 1.00 22.41 H new ATOM 0 HA SER A 50 -3.415 -16.018 2.279 1.00 70.32 H new ATOM 0 HB2 SER A 50 -2.810 -15.392 5.209 1.00 32.22 H new ATOM 0 HB3 SER A 50 -4.278 -16.109 4.574 1.00 32.22 H new ATOM 0 HG SER A 50 -2.823 -17.702 5.432 1.00 4.35 H new ATOM 445 N PRO A 51 -4.722 -13.716 2.575 1.00 10.22 N ATOM 446 CA PRO A 51 -5.184 -12.369 2.126 1.00 22.13 C ATOM 447 C PRO A 51 -5.000 -11.256 3.195 1.00 10.01 C ATOM 448 O PRO A 51 -4.315 -10.256 2.943 1.00 45.41 O ATOM 449 CB PRO A 51 -6.679 -12.605 1.773 1.00 3.40 C ATOM 450 CG PRO A 51 -7.083 -13.813 2.562 1.00 4.31 C ATOM 451 CD PRO A 51 -5.850 -14.688 2.624 1.00 12.04 C ATOM 0 HA PRO A 51 -4.596 -11.997 1.287 1.00 22.13 H new ATOM 0 HB2 PRO A 51 -7.287 -11.740 2.038 1.00 3.40 H new ATOM 0 HB3 PRO A 51 -6.810 -12.771 0.704 1.00 3.40 H new ATOM 0 HG2 PRO A 51 -7.417 -13.535 3.562 1.00 4.31 H new ATOM 0 HG3 PRO A 51 -7.911 -14.335 2.083 1.00 4.31 H new ATOM 0 HD2 PRO A 51 -5.827 -15.282 3.537 1.00 12.04 H new ATOM 0 HD3 PRO A 51 -5.813 -15.387 1.788 1.00 12.04 H new ATOM 459 N LEU A 52 -5.577 -11.470 4.393 1.00 13.23 N ATOM 460 CA LEU A 52 -5.560 -10.490 5.506 1.00 71.30 C ATOM 461 C LEU A 52 -4.145 -10.464 6.150 1.00 72.31 C ATOM 462 O LEU A 52 -3.654 -9.412 6.573 1.00 33.14 O ATOM 463 CB LEU A 52 -6.682 -10.882 6.535 1.00 44.12 C ATOM 464 CG LEU A 52 -7.270 -9.757 7.470 1.00 4.13 C ATOM 465 CD1 LEU A 52 -6.272 -9.289 8.552 1.00 52.00 C ATOM 466 CD2 LEU A 52 -7.805 -8.565 6.642 1.00 25.24 C ATOM 0 H LEU A 52 -6.072 -12.332 4.621 1.00 13.23 H new ATOM 0 HA LEU A 52 -5.769 -9.482 5.147 1.00 71.30 H new ATOM 0 HB2 LEU A 52 -7.511 -11.314 5.974 1.00 44.12 H new ATOM 0 HB3 LEU A 52 -6.285 -11.671 7.174 1.00 44.12 H new ATOM 0 HG LEU A 52 -8.108 -10.205 8.003 1.00 4.13 H new ATOM 0 HD11 LEU A 52 -6.735 -8.514 9.163 1.00 52.00 H new ATOM 0 HD12 LEU A 52 -5.997 -10.134 9.184 1.00 52.00 H new ATOM 0 HD13 LEU A 52 -5.378 -8.888 8.074 1.00 52.00 H new ATOM 0 HD21 LEU A 52 -8.204 -7.805 7.314 1.00 25.24 H new ATOM 0 HD22 LEU A 52 -6.994 -8.138 6.053 1.00 25.24 H new ATOM 0 HD23 LEU A 52 -8.595 -8.911 5.975 1.00 25.24 H new ATOM 478 N ASP A 53 -3.506 -11.640 6.165 1.00 53.22 N ATOM 479 CA ASP A 53 -2.150 -11.857 6.710 1.00 63.34 C ATOM 480 C ASP A 53 -1.085 -11.089 5.891 1.00 73.00 C ATOM 481 O ASP A 53 -0.143 -10.519 6.455 1.00 63.23 O ATOM 482 CB ASP A 53 -1.866 -13.382 6.713 1.00 35.23 C ATOM 483 CG ASP A 53 -0.445 -13.761 7.160 1.00 1.51 C ATOM 484 OD1 ASP A 53 -0.142 -13.650 8.370 1.00 75.55 O ATOM 485 OD2 ASP A 53 0.367 -14.175 6.309 1.00 3.34 O ATOM 0 H ASP A 53 -3.924 -12.492 5.790 1.00 53.22 H new ATOM 0 HA ASP A 53 -2.097 -11.471 7.728 1.00 63.34 H new ATOM 0 HB2 ASP A 53 -2.584 -13.872 7.371 1.00 35.23 H new ATOM 0 HB3 ASP A 53 -2.035 -13.773 5.710 1.00 35.23 H new ATOM 490 N ALA A 54 -1.274 -11.073 4.557 1.00 32.33 N ATOM 491 CA ALA A 54 -0.398 -10.357 3.612 1.00 34.01 C ATOM 492 C ALA A 54 -0.533 -8.853 3.829 1.00 31.10 C ATOM 493 O ALA A 54 0.460 -8.132 3.816 1.00 3.15 O ATOM 494 CB ALA A 54 -0.736 -10.722 2.154 1.00 32.54 C ATOM 0 H ALA A 54 -2.046 -11.561 4.102 1.00 32.33 H new ATOM 0 HA ALA A 54 0.633 -10.658 3.798 1.00 34.01 H new ATOM 0 HB1 ALA A 54 -0.074 -10.179 1.480 1.00 32.54 H new ATOM 0 HB2 ALA A 54 -0.603 -11.794 2.007 1.00 32.54 H new ATOM 0 HB3 ALA A 54 -1.771 -10.452 1.942 1.00 32.54 H new ATOM 500 N ARG A 55 -1.792 -8.410 4.047 1.00 35.13 N ATOM 501 CA ARG A 55 -2.128 -7.004 4.325 1.00 51.22 C ATOM 502 C ARG A 55 -1.331 -6.467 5.525 1.00 54.15 C ATOM 503 O ARG A 55 -0.736 -5.409 5.426 1.00 24.04 O ATOM 504 CB ARG A 55 -3.653 -6.855 4.573 1.00 22.04 C ATOM 505 CG ARG A 55 -4.522 -7.055 3.315 1.00 12.13 C ATOM 506 CD ARG A 55 -6.031 -7.009 3.615 1.00 43.50 C ATOM 507 NE ARG A 55 -6.446 -5.756 4.277 1.00 51.42 N ATOM 508 CZ ARG A 55 -7.720 -5.427 4.579 1.00 33.15 C ATOM 509 NH1 ARG A 55 -8.724 -6.249 4.288 1.00 61.12 N ATOM 510 NH2 ARG A 55 -7.973 -4.281 5.190 1.00 73.44 N ATOM 0 H ARG A 55 -2.605 -9.026 4.034 1.00 35.13 H new ATOM 0 HA ARG A 55 -1.854 -6.412 3.452 1.00 51.22 H new ATOM 0 HB2 ARG A 55 -3.959 -7.577 5.330 1.00 22.04 H new ATOM 0 HB3 ARG A 55 -3.848 -5.863 4.981 1.00 22.04 H new ATOM 0 HG2 ARG A 55 -4.278 -6.283 2.585 1.00 12.13 H new ATOM 0 HG3 ARG A 55 -4.277 -8.014 2.859 1.00 12.13 H new ATOM 0 HD2 ARG A 55 -6.585 -7.123 2.683 1.00 43.50 H new ATOM 0 HD3 ARG A 55 -6.296 -7.855 4.249 1.00 43.50 H new ATOM 0 HE ARG A 55 -5.715 -5.089 4.525 1.00 51.42 H new ATOM 0 HH11 ARG A 55 -8.536 -7.141 3.831 1.00 61.12 H new ATOM 0 HH12 ARG A 55 -9.682 -5.987 4.522 1.00 61.12 H new ATOM 0 HH21 ARG A 55 -7.207 -3.651 5.430 1.00 73.44 H new ATOM 0 HH22 ARG A 55 -8.934 -4.027 5.421 1.00 73.44 H new ATOM 524 N GLU A 56 -1.313 -7.235 6.626 1.00 12.05 N ATOM 525 CA GLU A 56 -0.609 -6.868 7.879 1.00 3.54 C ATOM 526 C GLU A 56 0.918 -6.744 7.666 1.00 31.42 C ATOM 527 O GLU A 56 1.563 -5.819 8.202 1.00 23.52 O ATOM 528 CB GLU A 56 -0.927 -7.915 8.967 1.00 61.41 C ATOM 529 CG GLU A 56 -2.420 -7.983 9.350 1.00 1.00 C ATOM 530 CD GLU A 56 -2.744 -9.159 10.282 1.00 34.11 C ATOM 531 OE1 GLU A 56 -2.561 -9.030 11.515 1.00 31.05 O ATOM 532 OE2 GLU A 56 -3.166 -10.225 9.790 1.00 45.14 O ATOM 0 H GLU A 56 -1.788 -8.136 6.679 1.00 12.05 H new ATOM 0 HA GLU A 56 -0.964 -5.889 8.200 1.00 3.54 H new ATOM 0 HB2 GLU A 56 -0.606 -8.897 8.618 1.00 61.41 H new ATOM 0 HB3 GLU A 56 -0.343 -7.687 9.859 1.00 61.41 H new ATOM 0 HG2 GLU A 56 -2.708 -7.051 9.836 1.00 1.00 H new ATOM 0 HG3 GLU A 56 -3.019 -8.069 8.443 1.00 1.00 H new ATOM 539 N ASP A 57 1.471 -7.677 6.869 1.00 42.42 N ATOM 540 CA ASP A 57 2.902 -7.690 6.506 1.00 30.20 C ATOM 541 C ASP A 57 3.254 -6.408 5.718 1.00 64.14 C ATOM 542 O ASP A 57 4.263 -5.738 5.998 1.00 73.41 O ATOM 543 CB ASP A 57 3.224 -8.974 5.686 1.00 22.41 C ATOM 544 CG ASP A 57 4.731 -9.169 5.435 1.00 55.02 C ATOM 545 OD1 ASP A 57 5.457 -9.514 6.395 1.00 52.15 O ATOM 546 OD2 ASP A 57 5.202 -8.987 4.290 1.00 14.02 O ATOM 0 H ASP A 57 0.939 -8.444 6.458 1.00 42.42 H new ATOM 0 HA ASP A 57 3.513 -7.706 7.409 1.00 30.20 H new ATOM 0 HB2 ASP A 57 2.835 -9.843 6.216 1.00 22.41 H new ATOM 0 HB3 ASP A 57 2.706 -8.926 4.728 1.00 22.41 H new ATOM 551 N LEU A 58 2.352 -6.057 4.782 1.00 70.05 N ATOM 552 CA LEU A 58 2.458 -4.847 3.955 1.00 72.51 C ATOM 553 C LEU A 58 2.251 -3.569 4.796 1.00 51.34 C ATOM 554 O LEU A 58 2.871 -2.558 4.502 1.00 21.32 O ATOM 555 CB LEU A 58 1.441 -4.908 2.781 1.00 21.24 C ATOM 556 CG LEU A 58 1.662 -6.056 1.740 1.00 23.24 C ATOM 557 CD1 LEU A 58 0.497 -6.140 0.731 1.00 60.42 C ATOM 558 CD2 LEU A 58 3.022 -5.915 1.020 1.00 64.31 C ATOM 0 H LEU A 58 1.522 -6.614 4.579 1.00 70.05 H new ATOM 0 HA LEU A 58 3.466 -4.806 3.542 1.00 72.51 H new ATOM 0 HB2 LEU A 58 0.440 -5.012 3.199 1.00 21.24 H new ATOM 0 HB3 LEU A 58 1.469 -3.955 2.253 1.00 21.24 H new ATOM 0 HG LEU A 58 1.681 -6.995 2.294 1.00 23.24 H new ATOM 0 HD11 LEU A 58 0.685 -6.948 0.024 1.00 60.42 H new ATOM 0 HD12 LEU A 58 -0.433 -6.334 1.265 1.00 60.42 H new ATOM 0 HD13 LEU A 58 0.415 -5.197 0.191 1.00 60.42 H new ATOM 0 HD21 LEU A 58 3.141 -6.729 0.305 1.00 64.31 H new ATOM 0 HD22 LEU A 58 3.058 -4.961 0.494 1.00 64.31 H new ATOM 0 HD23 LEU A 58 3.828 -5.955 1.753 1.00 64.31 H new ATOM 570 N ILE A 59 1.394 -3.630 5.849 1.00 72.42 N ATOM 571 CA ILE A 59 1.167 -2.490 6.770 1.00 72.25 C ATOM 572 C ILE A 59 2.483 -2.148 7.465 1.00 24.35 C ATOM 573 O ILE A 59 2.936 -1.002 7.407 1.00 55.34 O ATOM 574 CB ILE A 59 0.066 -2.790 7.875 1.00 35.34 C ATOM 575 CG1 ILE A 59 -1.352 -2.939 7.250 1.00 64.32 C ATOM 576 CG2 ILE A 59 0.046 -1.705 8.994 1.00 5.44 C ATOM 577 CD1 ILE A 59 -2.424 -3.412 8.227 1.00 11.00 C ATOM 0 H ILE A 59 0.849 -4.460 6.080 1.00 72.42 H new ATOM 0 HA ILE A 59 0.802 -1.657 6.169 1.00 72.25 H new ATOM 0 HB ILE A 59 0.344 -3.740 8.332 1.00 35.34 H new ATOM 0 HG12 ILE A 59 -1.655 -1.978 6.834 1.00 64.32 H new ATOM 0 HG13 ILE A 59 -1.298 -3.643 6.420 1.00 64.32 H new ATOM 0 HG21 ILE A 59 -0.722 -1.952 9.727 1.00 5.44 H new ATOM 0 HG22 ILE A 59 1.018 -1.671 9.485 1.00 5.44 H new ATOM 0 HG23 ILE A 59 -0.172 -0.732 8.554 1.00 5.44 H new ATOM 0 HD11 ILE A 59 -3.380 -3.488 7.709 1.00 11.00 H new ATOM 0 HD12 ILE A 59 -2.148 -4.388 8.625 1.00 11.00 H new ATOM 0 HD13 ILE A 59 -2.511 -2.698 9.046 1.00 11.00 H new ATOM 589 N LYS A 60 3.103 -3.178 8.077 1.00 12.50 N ATOM 590 CA LYS A 60 4.312 -2.989 8.886 1.00 52.24 C ATOM 591 C LYS A 60 5.491 -2.525 8.018 1.00 74.53 C ATOM 592 O LYS A 60 6.114 -1.509 8.328 1.00 11.22 O ATOM 593 CB LYS A 60 4.667 -4.278 9.668 1.00 55.42 C ATOM 594 CG LYS A 60 5.852 -4.101 10.646 1.00 62.13 C ATOM 595 CD LYS A 60 6.094 -5.327 11.552 1.00 32.43 C ATOM 596 CE LYS A 60 7.224 -5.085 12.559 1.00 50.34 C ATOM 597 NZ LYS A 60 7.456 -6.260 13.437 1.00 71.34 N ATOM 0 H LYS A 60 2.783 -4.145 8.023 1.00 12.50 H new ATOM 0 HA LYS A 60 4.106 -2.205 9.614 1.00 52.24 H new ATOM 0 HB2 LYS A 60 3.791 -4.607 10.227 1.00 55.42 H new ATOM 0 HB3 LYS A 60 4.908 -5.069 8.958 1.00 55.42 H new ATOM 0 HG2 LYS A 60 6.757 -3.898 10.074 1.00 62.13 H new ATOM 0 HG3 LYS A 60 5.668 -3.228 11.272 1.00 62.13 H new ATOM 0 HD2 LYS A 60 5.176 -5.568 12.088 1.00 32.43 H new ATOM 0 HD3 LYS A 60 6.338 -6.191 10.934 1.00 32.43 H new ATOM 0 HE2 LYS A 60 8.142 -4.849 12.022 1.00 50.34 H new ATOM 0 HE3 LYS A 60 6.981 -4.218 13.173 1.00 50.34 H new ATOM 0 HZ1 LYS A 60 8.228 -6.050 14.101 1.00 71.34 H new ATOM 0 HZ2 LYS A 60 6.589 -6.471 13.971 1.00 71.34 H new ATOM 0 HZ3 LYS A 60 7.714 -7.083 12.855 1.00 71.34 H new ATOM 611 N LYS A 61 5.748 -3.249 6.908 1.00 73.43 N ATOM 612 CA LYS A 61 6.885 -2.952 6.009 1.00 55.31 C ATOM 613 C LYS A 61 6.732 -1.587 5.320 1.00 34.51 C ATOM 614 O LYS A 61 7.709 -0.839 5.226 1.00 4.53 O ATOM 615 CB LYS A 61 7.083 -4.103 4.985 1.00 50.31 C ATOM 616 CG LYS A 61 7.588 -5.404 5.647 1.00 2.13 C ATOM 617 CD LYS A 61 7.704 -6.596 4.675 1.00 55.03 C ATOM 618 CE LYS A 61 8.235 -7.851 5.382 1.00 63.24 C ATOM 619 NZ LYS A 61 8.173 -9.052 4.513 1.00 64.42 N ATOM 0 H LYS A 61 5.183 -4.045 6.612 1.00 73.43 H new ATOM 0 HA LYS A 61 7.787 -2.887 6.618 1.00 55.31 H new ATOM 0 HB2 LYS A 61 6.138 -4.300 4.478 1.00 50.31 H new ATOM 0 HB3 LYS A 61 7.795 -3.788 4.222 1.00 50.31 H new ATOM 0 HG2 LYS A 61 8.564 -5.217 6.095 1.00 2.13 H new ATOM 0 HG3 LYS A 61 6.911 -5.674 6.458 1.00 2.13 H new ATOM 0 HD2 LYS A 61 6.727 -6.808 4.240 1.00 55.03 H new ATOM 0 HD3 LYS A 61 8.369 -6.332 3.852 1.00 55.03 H new ATOM 0 HE2 LYS A 61 9.266 -7.682 5.693 1.00 63.24 H new ATOM 0 HE3 LYS A 61 7.654 -8.029 6.287 1.00 63.24 H new ATOM 0 HZ1 LYS A 61 8.588 -9.864 5.013 1.00 64.42 H new ATOM 0 HZ2 LYS A 61 7.181 -9.260 4.278 1.00 64.42 H new ATOM 0 HZ3 LYS A 61 8.706 -8.875 3.638 1.00 64.42 H new ATOM 633 N ALA A 62 5.506 -1.244 4.876 1.00 65.31 N ATOM 634 CA ALA A 62 5.235 0.077 4.274 1.00 73.34 C ATOM 635 C ALA A 62 5.356 1.193 5.314 1.00 22.54 C ATOM 636 O ALA A 62 5.766 2.297 4.976 1.00 74.12 O ATOM 637 CB ALA A 62 3.869 0.122 3.605 1.00 60.23 C ATOM 0 H ALA A 62 4.693 -1.858 4.922 1.00 65.31 H new ATOM 0 HA ALA A 62 5.990 0.238 3.504 1.00 73.34 H new ATOM 0 HB1 ALA A 62 3.707 1.110 3.174 1.00 60.23 H new ATOM 0 HB2 ALA A 62 3.825 -0.629 2.816 1.00 60.23 H new ATOM 0 HB3 ALA A 62 3.095 -0.083 4.344 1.00 60.23 H new ATOM 643 N ASP A 63 4.998 0.896 6.574 1.00 55.24 N ATOM 644 CA ASP A 63 5.178 1.846 7.692 1.00 62.41 C ATOM 645 C ASP A 63 6.680 2.112 7.909 1.00 12.12 C ATOM 646 O ASP A 63 7.081 3.256 8.146 1.00 74.10 O ATOM 647 CB ASP A 63 4.507 1.309 8.978 1.00 33.02 C ATOM 648 CG ASP A 63 4.517 2.309 10.151 1.00 62.23 C ATOM 649 OD1 ASP A 63 3.702 3.257 10.136 1.00 64.32 O ATOM 650 OD2 ASP A 63 5.319 2.144 11.095 1.00 62.32 O ATOM 0 H ASP A 63 4.582 0.006 6.847 1.00 55.24 H new ATOM 0 HA ASP A 63 4.694 2.790 7.443 1.00 62.41 H new ATOM 0 HB2 ASP A 63 3.475 1.039 8.752 1.00 33.02 H new ATOM 0 HB3 ASP A 63 5.015 0.396 9.287 1.00 33.02 H new ATOM 655 N GLU A 64 7.508 1.047 7.769 1.00 71.25 N ATOM 656 CA GLU A 64 8.989 1.162 7.798 1.00 65.04 C ATOM 657 C GLU A 64 9.487 2.041 6.633 1.00 75.53 C ATOM 658 O GLU A 64 10.453 2.798 6.783 1.00 61.12 O ATOM 659 CB GLU A 64 9.670 -0.236 7.736 1.00 54.11 C ATOM 660 CG GLU A 64 9.222 -1.232 8.824 1.00 23.03 C ATOM 661 CD GLU A 64 9.411 -0.713 10.261 1.00 44.11 C ATOM 662 OE1 GLU A 64 10.520 -0.869 10.818 1.00 51.11 O ATOM 663 OE2 GLU A 64 8.455 -0.161 10.843 1.00 73.11 O ATOM 0 H GLU A 64 7.173 0.093 7.634 1.00 71.25 H new ATOM 0 HA GLU A 64 9.263 1.632 8.742 1.00 65.04 H new ATOM 0 HB2 GLU A 64 9.472 -0.676 6.759 1.00 54.11 H new ATOM 0 HB3 GLU A 64 10.749 -0.101 7.812 1.00 54.11 H new ATOM 0 HG2 GLU A 64 8.170 -1.473 8.671 1.00 23.03 H new ATOM 0 HG3 GLU A 64 9.782 -2.160 8.707 1.00 23.03 H new ATOM 670 N LYS A 65 8.816 1.925 5.461 1.00 32.24 N ATOM 671 CA LYS A 65 9.087 2.795 4.289 1.00 35.34 C ATOM 672 C LYS A 65 8.577 4.237 4.533 1.00 61.45 C ATOM 673 O LYS A 65 8.974 5.156 3.821 1.00 54.21 O ATOM 674 CB LYS A 65 8.423 2.231 2.995 1.00 70.43 C ATOM 675 CG LYS A 65 8.679 0.739 2.702 1.00 12.22 C ATOM 676 CD LYS A 65 10.160 0.374 2.474 1.00 41.32 C ATOM 677 CE LYS A 65 10.341 -1.140 2.240 1.00 53.35 C ATOM 678 NZ LYS A 65 11.742 -1.508 1.887 1.00 11.25 N ATOM 0 H LYS A 65 8.081 1.236 5.302 1.00 32.24 H new ATOM 0 HA LYS A 65 10.168 2.814 4.153 1.00 35.34 H new ATOM 0 HB2 LYS A 65 7.347 2.388 3.064 1.00 70.43 H new ATOM 0 HB3 LYS A 65 8.776 2.814 2.145 1.00 70.43 H new ATOM 0 HG2 LYS A 65 8.297 0.148 3.534 1.00 12.22 H new ATOM 0 HG3 LYS A 65 8.108 0.452 1.819 1.00 12.22 H new ATOM 0 HD2 LYS A 65 10.543 0.924 1.614 1.00 41.32 H new ATOM 0 HD3 LYS A 65 10.749 0.682 3.338 1.00 41.32 H new ATOM 0 HE2 LYS A 65 10.044 -1.680 3.139 1.00 53.35 H new ATOM 0 HE3 LYS A 65 9.674 -1.462 1.440 1.00 53.35 H new ATOM 0 HZ1 LYS A 65 11.805 -2.536 1.741 1.00 11.25 H new ATOM 0 HZ2 LYS A 65 12.020 -1.017 1.014 1.00 11.25 H new ATOM 0 HZ3 LYS A 65 12.380 -1.228 2.660 1.00 11.25 H new ATOM 692 N GLY A 66 7.697 4.423 5.541 1.00 32.52 N ATOM 693 CA GLY A 66 7.090 5.731 5.837 1.00 43.10 C ATOM 694 C GLY A 66 5.852 6.029 4.994 1.00 33.41 C ATOM 695 O GLY A 66 5.362 7.161 4.997 1.00 44.05 O ATOM 0 H GLY A 66 7.392 3.676 6.165 1.00 32.52 H new ATOM 0 HA2 GLY A 66 6.819 5.767 6.892 1.00 43.10 H new ATOM 0 HA3 GLY A 66 7.831 6.513 5.671 1.00 43.10 H new ATOM 699 N ALA A 67 5.362 5.011 4.264 1.00 42.14 N ATOM 700 CA ALA A 67 4.160 5.106 3.423 1.00 63.51 C ATOM 701 C ALA A 67 2.901 5.310 4.276 1.00 4.31 C ATOM 702 O ALA A 67 2.736 4.663 5.319 1.00 64.04 O ATOM 703 CB ALA A 67 4.013 3.842 2.555 1.00 14.23 C ATOM 0 H ALA A 67 5.797 4.089 4.243 1.00 42.14 H new ATOM 0 HA ALA A 67 4.273 5.973 2.772 1.00 63.51 H new ATOM 0 HB1 ALA A 67 3.119 3.927 1.938 1.00 14.23 H new ATOM 0 HB2 ALA A 67 4.888 3.737 1.914 1.00 14.23 H new ATOM 0 HB3 ALA A 67 3.928 2.966 3.199 1.00 14.23 H new ATOM 709 N ASP A 68 2.023 6.211 3.821 1.00 73.43 N ATOM 710 CA ASP A 68 0.742 6.497 4.492 1.00 21.13 C ATOM 711 C ASP A 68 -0.342 5.523 3.995 1.00 61.04 C ATOM 712 O ASP A 68 -1.260 5.171 4.743 1.00 12.34 O ATOM 713 CB ASP A 68 0.323 7.974 4.248 1.00 40.54 C ATOM 714 CG ASP A 68 1.298 8.990 4.889 1.00 4.24 C ATOM 715 OD1 ASP A 68 2.317 9.336 4.247 1.00 53.35 O ATOM 716 OD2 ASP A 68 1.056 9.429 6.038 1.00 61.21 O ATOM 0 H ASP A 68 2.177 6.764 2.978 1.00 73.43 H new ATOM 0 HA ASP A 68 0.862 6.355 5.566 1.00 21.13 H new ATOM 0 HB2 ASP A 68 0.268 8.158 3.175 1.00 40.54 H new ATOM 0 HB3 ASP A 68 -0.677 8.134 4.651 1.00 40.54 H new ATOM 721 N VAL A 69 -0.223 5.079 2.722 1.00 71.14 N ATOM 722 CA VAL A 69 -1.158 4.102 2.099 1.00 51.40 C ATOM 723 C VAL A 69 -0.366 2.976 1.389 1.00 61.53 C ATOM 724 O VAL A 69 0.739 3.200 0.891 1.00 53.23 O ATOM 725 CB VAL A 69 -2.153 4.792 1.072 1.00 62.45 C ATOM 726 CG1 VAL A 69 -3.118 3.768 0.413 1.00 35.35 C ATOM 727 CG2 VAL A 69 -2.955 5.927 1.746 1.00 22.10 C ATOM 0 H VAL A 69 0.521 5.385 2.095 1.00 71.14 H new ATOM 0 HA VAL A 69 -1.758 3.676 2.903 1.00 51.40 H new ATOM 0 HB VAL A 69 -1.537 5.222 0.282 1.00 62.45 H new ATOM 0 HG11 VAL A 69 -3.779 4.286 -0.281 1.00 35.35 H new ATOM 0 HG12 VAL A 69 -2.540 3.019 -0.127 1.00 35.35 H new ATOM 0 HG13 VAL A 69 -3.713 3.280 1.185 1.00 35.35 H new ATOM 0 HG21 VAL A 69 -3.627 6.380 1.017 1.00 22.10 H new ATOM 0 HG22 VAL A 69 -3.537 5.520 2.573 1.00 22.10 H new ATOM 0 HG23 VAL A 69 -2.267 6.683 2.124 1.00 22.10 H new ATOM 737 N VAL A 70 -0.948 1.762 1.389 1.00 34.20 N ATOM 738 CA VAL A 70 -0.450 0.588 0.651 1.00 12.13 C ATOM 739 C VAL A 70 -1.556 0.175 -0.347 1.00 51.42 C ATOM 740 O VAL A 70 -2.706 -0.024 0.065 1.00 62.41 O ATOM 741 CB VAL A 70 -0.125 -0.620 1.615 1.00 62.53 C ATOM 742 CG1 VAL A 70 0.822 -1.636 0.946 1.00 63.24 C ATOM 743 CG2 VAL A 70 0.419 -0.142 2.977 1.00 24.13 C ATOM 0 H VAL A 70 -1.799 1.567 1.916 1.00 34.20 H new ATOM 0 HA VAL A 70 0.478 0.846 0.141 1.00 12.13 H new ATOM 0 HB VAL A 70 -1.065 -1.134 1.814 1.00 62.53 H new ATOM 0 HG11 VAL A 70 1.025 -2.454 1.637 1.00 63.24 H new ATOM 0 HG12 VAL A 70 0.354 -2.030 0.044 1.00 63.24 H new ATOM 0 HG13 VAL A 70 1.758 -1.143 0.683 1.00 63.24 H new ATOM 0 HG21 VAL A 70 0.629 -1.005 3.608 1.00 24.13 H new ATOM 0 HG22 VAL A 70 1.336 0.427 2.823 1.00 24.13 H new ATOM 0 HG23 VAL A 70 -0.323 0.491 3.463 1.00 24.13 H new ATOM 753 N VAL A 71 -1.215 0.053 -1.642 1.00 44.30 N ATOM 754 CA VAL A 71 -2.207 -0.070 -2.740 1.00 54.52 C ATOM 755 C VAL A 71 -2.083 -1.431 -3.440 1.00 4.41 C ATOM 756 O VAL A 71 -1.158 -1.631 -4.236 1.00 43.01 O ATOM 757 CB VAL A 71 -2.023 1.099 -3.776 1.00 14.55 C ATOM 758 CG1 VAL A 71 -3.063 1.035 -4.922 1.00 22.24 C ATOM 759 CG2 VAL A 71 -2.061 2.457 -3.048 1.00 35.45 C ATOM 0 H VAL A 71 -0.247 0.036 -1.963 1.00 44.30 H new ATOM 0 HA VAL A 71 -3.205 -0.001 -2.308 1.00 54.52 H new ATOM 0 HB VAL A 71 -1.046 0.983 -4.246 1.00 14.55 H new ATOM 0 HG11 VAL A 71 -2.896 1.862 -5.612 1.00 22.24 H new ATOM 0 HG12 VAL A 71 -2.958 0.091 -5.456 1.00 22.24 H new ATOM 0 HG13 VAL A 71 -4.068 1.107 -4.506 1.00 22.24 H new ATOM 0 HG21 VAL A 71 -1.933 3.262 -3.772 1.00 35.45 H new ATOM 0 HG22 VAL A 71 -3.020 2.572 -2.543 1.00 35.45 H new ATOM 0 HG23 VAL A 71 -1.257 2.499 -2.313 1.00 35.45 H new ATOM 769 N LEU A 72 -3.019 -2.356 -3.131 1.00 64.44 N ATOM 770 CA LEU A 72 -2.992 -3.744 -3.648 1.00 71.14 C ATOM 771 C LEU A 72 -3.138 -3.771 -5.190 1.00 33.13 C ATOM 772 O LEU A 72 -4.251 -3.664 -5.728 1.00 21.52 O ATOM 773 CB LEU A 72 -4.097 -4.606 -2.967 1.00 75.42 C ATOM 774 CG LEU A 72 -4.028 -4.729 -1.406 1.00 61.11 C ATOM 775 CD1 LEU A 72 -5.131 -5.669 -0.858 1.00 32.34 C ATOM 776 CD2 LEU A 72 -2.629 -5.177 -0.931 1.00 22.23 C ATOM 0 H LEU A 72 -3.812 -2.163 -2.519 1.00 64.44 H new ATOM 0 HA LEU A 72 -2.022 -4.176 -3.401 1.00 71.14 H new ATOM 0 HB2 LEU A 72 -5.068 -4.188 -3.233 1.00 75.42 H new ATOM 0 HB3 LEU A 72 -4.055 -5.610 -3.390 1.00 75.42 H new ATOM 0 HG LEU A 72 -4.211 -3.734 -0.999 1.00 61.11 H new ATOM 0 HD11 LEU A 72 -5.051 -5.729 0.227 1.00 32.34 H new ATOM 0 HD12 LEU A 72 -6.111 -5.276 -1.129 1.00 32.34 H new ATOM 0 HD13 LEU A 72 -5.008 -6.664 -1.287 1.00 32.34 H new ATOM 0 HD21 LEU A 72 -2.620 -5.251 0.156 1.00 22.23 H new ATOM 0 HD22 LEU A 72 -2.392 -6.149 -1.363 1.00 22.23 H new ATOM 0 HD23 LEU A 72 -1.885 -4.447 -1.251 1.00 22.23 H new ATOM 788 N THR A 73 -1.987 -3.885 -5.883 1.00 1.12 N ATOM 789 CA THR A 73 -1.915 -3.878 -7.358 1.00 33.51 C ATOM 790 C THR A 73 -2.147 -5.290 -7.934 1.00 42.43 C ATOM 791 O THR A 73 -2.651 -5.437 -9.054 1.00 52.24 O ATOM 792 CB THR A 73 -0.550 -3.294 -7.861 1.00 22.14 C ATOM 793 OG1 THR A 73 -0.550 -3.161 -9.294 1.00 42.03 O ATOM 794 CG2 THR A 73 0.663 -4.135 -7.420 1.00 74.43 C ATOM 0 H THR A 73 -1.077 -3.985 -5.433 1.00 1.12 H new ATOM 0 HA THR A 73 -2.712 -3.228 -7.719 1.00 33.51 H new ATOM 0 HB THR A 73 -0.451 -2.312 -7.399 1.00 22.14 H new ATOM 0 HG1 THR A 73 0.310 -2.794 -9.588 1.00 42.03 H new ATOM 0 HG21 THR A 73 1.578 -3.680 -7.799 1.00 74.43 H new ATOM 0 HG22 THR A 73 0.701 -4.175 -6.331 1.00 74.43 H new ATOM 0 HG23 THR A 73 0.569 -5.146 -7.817 1.00 74.43 H new ATOM 939 N GLY A 83 1.227 -10.883 -2.623 1.00 60.24 N ATOM 940 CA GLY A 83 1.165 -9.713 -1.748 1.00 51.32 C ATOM 941 C GLY A 83 1.970 -8.536 -2.262 1.00 32.23 C ATOM 942 O GLY A 83 2.790 -7.987 -1.529 1.00 64.02 O ATOM 0 HA2 GLY A 83 0.125 -9.410 -1.632 1.00 51.32 H new ATOM 0 HA3 GLY A 83 1.529 -9.989 -0.758 1.00 51.32 H new ATOM 946 N THR A 84 1.725 -8.142 -3.525 1.00 71.32 N ATOM 947 CA THR A 84 2.410 -7.000 -4.148 1.00 0.42 C ATOM 948 C THR A 84 1.475 -5.788 -4.141 1.00 11.52 C ATOM 949 O THR A 84 0.294 -5.882 -4.533 1.00 4.40 O ATOM 950 CB THR A 84 2.857 -7.316 -5.612 1.00 33.10 C ATOM 951 OG1 THR A 84 3.607 -8.527 -5.624 1.00 61.33 O ATOM 952 CG2 THR A 84 3.710 -6.190 -6.224 1.00 72.11 C ATOM 0 H THR A 84 1.052 -8.604 -4.136 1.00 71.32 H new ATOM 0 HA THR A 84 3.309 -6.787 -3.570 1.00 0.42 H new ATOM 0 HB THR A 84 1.954 -7.411 -6.215 1.00 33.10 H new ATOM 0 HG1 THR A 84 3.888 -8.729 -6.541 1.00 61.33 H new ATOM 0 HG21 THR A 84 3.994 -6.460 -7.241 1.00 72.11 H new ATOM 0 HG22 THR A 84 3.133 -5.265 -6.242 1.00 72.11 H new ATOM 0 HG23 THR A 84 4.608 -6.046 -5.623 1.00 72.11 H new ATOM 960 N ALA A 85 2.018 -4.657 -3.688 1.00 24.12 N ATOM 961 CA ALA A 85 1.266 -3.433 -3.491 1.00 20.52 C ATOM 962 C ALA A 85 2.183 -2.214 -3.650 1.00 11.14 C ATOM 963 O ALA A 85 3.321 -2.221 -3.151 1.00 41.34 O ATOM 964 CB ALA A 85 0.610 -3.455 -2.103 1.00 5.40 C ATOM 0 H ALA A 85 3.005 -4.572 -3.447 1.00 24.12 H new ATOM 0 HA ALA A 85 0.483 -3.361 -4.246 1.00 20.52 H new ATOM 0 HB1 ALA A 85 0.044 -2.535 -1.953 1.00 5.40 H new ATOM 0 HB2 ALA A 85 -0.062 -4.310 -2.032 1.00 5.40 H new ATOM 0 HB3 ALA A 85 1.381 -3.535 -1.337 1.00 5.40 H new ATOM 970 N ASP A 86 1.687 -1.184 -4.362 1.00 62.22 N ATOM 971 CA ASP A 86 2.416 0.078 -4.546 1.00 50.11 C ATOM 972 C ASP A 86 2.263 0.918 -3.272 1.00 54.45 C ATOM 973 O ASP A 86 1.146 1.143 -2.808 1.00 51.53 O ATOM 974 CB ASP A 86 1.875 0.882 -5.756 1.00 62.10 C ATOM 975 CG ASP A 86 1.877 0.106 -7.078 1.00 71.31 C ATOM 976 OD1 ASP A 86 2.934 0.022 -7.735 1.00 21.23 O ATOM 977 OD2 ASP A 86 0.818 -0.405 -7.473 1.00 32.40 O ATOM 0 H ASP A 86 0.776 -1.206 -4.821 1.00 62.22 H new ATOM 0 HA ASP A 86 3.464 -0.152 -4.740 1.00 50.11 H new ATOM 0 HB2 ASP A 86 0.857 1.204 -5.538 1.00 62.10 H new ATOM 0 HB3 ASP A 86 2.475 1.784 -5.876 1.00 62.10 H new ATOM 982 N ILE A 87 3.378 1.369 -2.711 1.00 33.23 N ATOM 983 CA ILE A 87 3.380 2.186 -1.489 1.00 4.34 C ATOM 984 C ILE A 87 3.373 3.683 -1.851 1.00 4.13 C ATOM 985 O ILE A 87 4.089 4.134 -2.767 1.00 5.23 O ATOM 986 CB ILE A 87 4.592 1.809 -0.556 1.00 72.23 C ATOM 987 CG1 ILE A 87 5.938 1.845 -1.335 1.00 5.42 C ATOM 988 CG2 ILE A 87 4.354 0.422 0.077 1.00 54.41 C ATOM 989 CD1 ILE A 87 7.183 1.564 -0.521 1.00 13.42 C ATOM 0 H ILE A 87 4.309 1.183 -3.084 1.00 33.23 H new ATOM 0 HA ILE A 87 2.471 1.976 -0.925 1.00 4.34 H new ATOM 0 HB ILE A 87 4.660 2.551 0.240 1.00 72.23 H new ATOM 0 HG12 ILE A 87 5.886 1.118 -2.145 1.00 5.42 H new ATOM 0 HG13 ILE A 87 6.043 2.828 -1.795 1.00 5.42 H new ATOM 0 HG21 ILE A 87 5.195 0.167 0.721 1.00 54.41 H new ATOM 0 HG22 ILE A 87 3.438 0.444 0.668 1.00 54.41 H new ATOM 0 HG23 ILE A 87 4.260 -0.326 -0.710 1.00 54.41 H new ATOM 0 HD11 ILE A 87 8.059 1.616 -1.167 1.00 13.42 H new ATOM 0 HD12 ILE A 87 7.273 2.305 0.273 1.00 13.42 H new ATOM 0 HD13 ILE A 87 7.114 0.569 -0.082 1.00 13.42 H new ATOM 1001 N TYR A 88 2.519 4.436 -1.140 1.00 33.35 N ATOM 1002 CA TYR A 88 2.284 5.869 -1.366 1.00 61.21 C ATOM 1003 C TYR A 88 2.384 6.640 -0.050 1.00 62.32 C ATOM 1004 O TYR A 88 2.045 6.120 1.018 1.00 45.11 O ATOM 1005 CB TYR A 88 0.871 6.123 -1.982 1.00 4.23 C ATOM 1006 CG TYR A 88 0.711 5.730 -3.463 1.00 63.20 C ATOM 1007 CD1 TYR A 88 0.646 4.399 -3.861 1.00 72.54 C ATOM 1008 CD2 TYR A 88 0.593 6.702 -4.461 1.00 73.42 C ATOM 1009 CE1 TYR A 88 0.480 4.053 -5.185 1.00 63.11 C ATOM 1010 CE2 TYR A 88 0.423 6.358 -5.785 1.00 34.43 C ATOM 1011 CZ TYR A 88 0.363 5.029 -6.141 1.00 55.01 C ATOM 1012 OH TYR A 88 0.195 4.674 -7.462 1.00 1.05 O ATOM 0 H TYR A 88 1.961 4.056 -0.375 1.00 33.35 H new ATOM 0 HA TYR A 88 3.047 6.215 -2.063 1.00 61.21 H new ATOM 0 HB2 TYR A 88 0.135 5.572 -1.397 1.00 4.23 H new ATOM 0 HB3 TYR A 88 0.634 7.182 -1.878 1.00 4.23 H new ATOM 0 HD1 TYR A 88 0.727 3.620 -3.117 1.00 72.54 H new ATOM 0 HD2 TYR A 88 0.636 7.746 -4.188 1.00 73.42 H new ATOM 0 HE1 TYR A 88 0.442 3.012 -5.470 1.00 63.11 H new ATOM 0 HE2 TYR A 88 0.337 7.126 -6.539 1.00 34.43 H new ATOM 0 HH TYR A 88 0.128 5.482 -8.012 1.00 1.05 H new ATOM 1022 N LYS A 89 2.807 7.906 -0.156 1.00 73.43 N ATOM 1023 CA LYS A 89 2.770 8.870 0.955 1.00 21.45 C ATOM 1024 C LYS A 89 1.739 9.950 0.657 1.00 55.32 C ATOM 1025 O LYS A 89 1.479 10.259 -0.507 1.00 45.35 O ATOM 1026 CB LYS A 89 4.162 9.513 1.200 1.00 4.22 C ATOM 1027 CG LYS A 89 5.145 8.608 1.977 1.00 13.10 C ATOM 1028 CD LYS A 89 6.392 9.362 2.484 1.00 73.32 C ATOM 1029 CE LYS A 89 6.042 10.496 3.472 1.00 52.54 C ATOM 1030 NZ LYS A 89 5.215 10.015 4.622 1.00 52.43 N ATOM 0 H LYS A 89 3.187 8.294 -1.019 1.00 73.43 H new ATOM 0 HA LYS A 89 2.490 8.334 1.862 1.00 21.45 H new ATOM 0 HB2 LYS A 89 4.605 9.772 0.239 1.00 4.22 H new ATOM 0 HB3 LYS A 89 4.029 10.444 1.751 1.00 4.22 H new ATOM 0 HG2 LYS A 89 4.626 8.164 2.827 1.00 13.10 H new ATOM 0 HG3 LYS A 89 5.461 7.788 1.332 1.00 13.10 H new ATOM 0 HD2 LYS A 89 7.065 8.656 2.971 1.00 73.32 H new ATOM 0 HD3 LYS A 89 6.930 9.780 1.633 1.00 73.32 H new ATOM 0 HE2 LYS A 89 6.962 10.941 3.851 1.00 52.54 H new ATOM 0 HE3 LYS A 89 5.502 11.281 2.943 1.00 52.54 H new ATOM 0 HZ1 LYS A 89 5.441 10.573 5.470 1.00 52.43 H new ATOM 0 HZ2 LYS A 89 4.206 10.125 4.394 1.00 52.43 H new ATOM 0 HZ3 LYS A 89 5.422 9.012 4.803 1.00 52.43 H new ATOM 1044 N LYS A 90 1.152 10.514 1.719 1.00 13.11 N ATOM 1045 CA LYS A 90 0.162 11.591 1.595 1.00 74.31 C ATOM 1046 C LYS A 90 0.873 12.888 1.205 1.00 23.54 C ATOM 1047 O LYS A 90 2.031 13.105 1.597 1.00 1.24 O ATOM 1048 CB LYS A 90 -0.647 11.780 2.913 1.00 14.25 C ATOM 1049 CG LYS A 90 -2.014 12.500 2.719 1.00 34.02 C ATOM 1050 CD LYS A 90 -2.595 13.093 4.024 1.00 72.11 C ATOM 1051 CE LYS A 90 -1.810 14.328 4.502 1.00 24.54 C ATOM 1052 NZ LYS A 90 -1.884 15.457 3.524 1.00 10.15 N ATOM 0 H LYS A 90 1.348 10.240 2.682 1.00 13.11 H new ATOM 0 HA LYS A 90 -0.552 11.320 0.817 1.00 74.31 H new ATOM 0 HB2 LYS A 90 -0.823 10.803 3.362 1.00 14.25 H new ATOM 0 HB3 LYS A 90 -0.044 12.351 3.619 1.00 14.25 H new ATOM 0 HG2 LYS A 90 -1.893 13.300 1.989 1.00 34.02 H new ATOM 0 HG3 LYS A 90 -2.731 11.793 2.301 1.00 34.02 H new ATOM 0 HD2 LYS A 90 -3.638 13.367 3.864 1.00 72.11 H new ATOM 0 HD3 LYS A 90 -2.582 12.332 4.804 1.00 72.11 H new ATOM 0 HE2 LYS A 90 -2.203 14.656 5.464 1.00 24.54 H new ATOM 0 HE3 LYS A 90 -0.767 14.055 4.661 1.00 24.54 H new ATOM 0 HZ1 LYS A 90 -0.940 15.634 3.126 1.00 10.15 H new ATOM 0 HZ2 LYS A 90 -2.542 15.210 2.757 1.00 10.15 H new ATOM 0 HZ3 LYS A 90 -2.222 16.313 4.007 1.00 10.15 H new ATOM 1066 N LYS A 91 0.205 13.721 0.395 1.00 21.31 N ATOM 1067 CA LYS A 91 0.737 15.035 0.013 1.00 30.15 C ATOM 1068 C LYS A 91 0.716 15.984 1.225 1.00 74.23 C ATOM 1069 O LYS A 91 -0.266 16.684 1.490 1.00 52.53 O ATOM 1070 CB LYS A 91 -0.013 15.614 -1.213 1.00 44.22 C ATOM 1071 CG LYS A 91 0.291 14.847 -2.517 1.00 72.21 C ATOM 1072 CD LYS A 91 -0.439 15.422 -3.748 1.00 42.21 C ATOM 1073 CE LYS A 91 -0.044 14.699 -5.048 1.00 44.41 C ATOM 1074 NZ LYS A 91 1.404 14.850 -5.359 1.00 34.14 N ATOM 0 H LYS A 91 -0.707 13.507 -0.009 1.00 21.31 H new ATOM 0 HA LYS A 91 1.776 14.920 -0.296 1.00 30.15 H new ATOM 0 HB2 LYS A 91 -1.086 15.587 -1.023 1.00 44.22 H new ATOM 0 HB3 LYS A 91 0.262 16.661 -1.340 1.00 44.22 H new ATOM 0 HG2 LYS A 91 1.366 14.866 -2.699 1.00 72.21 H new ATOM 0 HG3 LYS A 91 0.007 13.802 -2.390 1.00 72.21 H new ATOM 0 HD2 LYS A 91 -1.516 15.339 -3.601 1.00 42.21 H new ATOM 0 HD3 LYS A 91 -0.210 16.484 -3.841 1.00 42.21 H new ATOM 0 HE2 LYS A 91 -0.286 13.640 -4.960 1.00 44.41 H new ATOM 0 HE3 LYS A 91 -0.634 15.094 -5.875 1.00 44.41 H new ATOM 0 HZ1 LYS A 91 1.586 14.528 -6.331 1.00 34.14 H new ATOM 0 HZ2 LYS A 91 1.676 15.850 -5.269 1.00 34.14 H new ATOM 0 HZ3 LYS A 91 1.963 14.278 -4.695 1.00 34.14 H new