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 27 LYS NZ :NH3+ -170:sc= 1.33 (180deg=0.348) USER MOD Set 1.2: A 73 THR OG1 : rot -32:sc= 1.01 USER MOD Set 2.1: A 39 LYS NZ :NH3+ -131:sc= 0.742 (180deg=-0.00282) USER MOD Set 2.2: A 42 THR OG1 : rot -99:sc= 0.57 USER MOD Single : A 25 MET CE :methyl 168:sc= -0.112 (180deg=-0.452) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00565) USER MOD Single : A 35 SER OG : rot 82:sc= 0.454 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 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 88:sc= -0.0332 USER MOD Single : A 46 THR OG1 : rot 49:sc= 0.0256 USER MOD Single : A 49 MET CE :methyl -111:sc= -0.486 (180deg=-3.05!) 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+ -121:sc= -0.268 (180deg=-0.303) USER MOD Single : A 65 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00637) USER MOD Single : A 84 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+ 143:sc= -1.33 (180deg=-3.43!) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -135:sc= -0.428 (180deg=-2.33!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.176 2.224 8.726 1.00 41.53 N ATOM 2 CA ALA A 22 -0.212 2.372 7.307 1.00 70.22 C ATOM 3 C ALA A 22 -1.477 1.543 7.034 1.00 24.14 C ATOM 4 O ALA A 22 -1.572 0.404 7.488 1.00 63.00 O ATOM 5 CB ALA A 22 0.957 1.965 6.400 1.00 2.22 C ATOM 0 HA ALA A 22 -0.444 3.414 7.087 1.00 70.22 H new ATOM 0 HB1 ALA A 22 0.664 2.077 5.356 1.00 2.22 H new ATOM 0 HB2 ALA A 22 1.816 2.603 6.606 1.00 2.22 H new ATOM 0 HB3 ALA A 22 1.223 0.926 6.593 1.00 2.22 H new ATOM 13 N GLU A 23 -2.468 2.115 6.322 1.00 20.41 N ATOM 14 CA GLU A 23 -3.756 1.418 6.062 1.00 62.53 C ATOM 15 C GLU A 23 -3.792 0.794 4.657 1.00 12.21 C ATOM 16 O GLU A 23 -3.196 1.324 3.717 1.00 42.32 O ATOM 17 CB GLU A 23 -4.958 2.378 6.253 1.00 74.22 C ATOM 18 CG GLU A 23 -4.977 3.612 5.324 1.00 11.45 C ATOM 19 CD GLU A 23 -6.179 4.535 5.576 1.00 72.45 C ATOM 20 OE1 GLU A 23 -6.319 5.032 6.711 1.00 31.53 O ATOM 21 OE2 GLU A 23 -6.982 4.779 4.653 1.00 3.24 O ATOM 0 H GLU A 23 -2.409 3.049 5.917 1.00 20.41 H new ATOM 0 HA GLU A 23 -3.835 0.611 6.790 1.00 62.53 H new ATOM 0 HB2 GLU A 23 -5.878 1.815 6.099 1.00 74.22 H new ATOM 0 HB3 GLU A 23 -4.964 2.723 7.287 1.00 74.22 H new ATOM 0 HG2 GLU A 23 -4.056 4.178 5.462 1.00 11.45 H new ATOM 0 HG3 GLU A 23 -4.993 3.278 4.286 1.00 11.45 H new ATOM 28 N ILE A 24 -4.506 -0.337 4.533 1.00 32.13 N ATOM 29 CA ILE A 24 -4.706 -1.029 3.252 1.00 43.42 C ATOM 30 C ILE A 24 -5.886 -0.406 2.490 1.00 24.32 C ATOM 31 O ILE A 24 -6.957 -0.179 3.060 1.00 75.23 O ATOM 32 CB ILE A 24 -4.959 -2.572 3.467 1.00 23.41 C ATOM 33 CG1 ILE A 24 -3.688 -3.278 4.026 1.00 2.01 C ATOM 34 CG2 ILE A 24 -5.441 -3.283 2.177 1.00 3.42 C ATOM 35 CD1 ILE A 24 -2.509 -3.361 3.063 1.00 54.03 C ATOM 0 H ILE A 24 -4.961 -0.797 5.321 1.00 32.13 H new ATOM 0 HA ILE A 24 -3.796 -0.913 2.664 1.00 43.42 H new ATOM 0 HB ILE A 24 -5.760 -2.651 4.202 1.00 23.41 H new ATOM 0 HG12 ILE A 24 -3.365 -2.751 4.924 1.00 2.01 H new ATOM 0 HG13 ILE A 24 -3.959 -4.289 4.330 1.00 2.01 H new ATOM 0 HG21 ILE A 24 -5.599 -4.342 2.383 1.00 3.42 H new ATOM 0 HG22 ILE A 24 -6.376 -2.835 1.842 1.00 3.42 H new ATOM 0 HG23 ILE A 24 -4.687 -3.174 1.398 1.00 3.42 H new ATOM 0 HD11 ILE A 24 -1.677 -3.870 3.550 1.00 54.03 H new ATOM 0 HD12 ILE A 24 -2.804 -3.917 2.173 1.00 54.03 H new ATOM 0 HD13 ILE A 24 -2.202 -2.355 2.776 1.00 54.03 H new ATOM 47 N MET A 25 -5.664 -0.122 1.202 1.00 53.50 N ATOM 48 CA MET A 25 -6.707 0.294 0.254 1.00 71.21 C ATOM 49 C MET A 25 -6.609 -0.580 -1.001 1.00 11.15 C ATOM 50 O MET A 25 -5.652 -1.356 -1.166 1.00 73.45 O ATOM 51 CB MET A 25 -6.571 1.804 -0.115 1.00 74.22 C ATOM 52 CG MET A 25 -6.750 2.771 1.075 1.00 75.14 C ATOM 53 SD MET A 25 -6.734 4.518 0.598 1.00 31.11 S ATOM 54 CE MET A 25 -8.206 4.639 -0.424 1.00 31.23 C ATOM 0 H MET A 25 -4.737 -0.175 0.780 1.00 53.50 H new ATOM 0 HA MET A 25 -7.684 0.164 0.720 1.00 71.21 H new ATOM 0 HB2 MET A 25 -5.589 1.970 -0.558 1.00 74.22 H new ATOM 0 HB3 MET A 25 -7.310 2.047 -0.879 1.00 74.22 H new ATOM 0 HG2 MET A 25 -7.693 2.548 1.575 1.00 75.14 H new ATOM 0 HG3 MET A 25 -5.955 2.593 1.799 1.00 75.14 H new ATOM 0 HE1 MET A 25 -8.436 5.688 -0.607 1.00 31.23 H new ATOM 0 HE2 MET A 25 -8.032 4.134 -1.374 1.00 31.23 H new ATOM 0 HE3 MET A 25 -9.045 4.168 0.089 1.00 31.23 H new ATOM 64 N LYS A 26 -7.627 -0.492 -1.865 1.00 73.14 N ATOM 65 CA LYS A 26 -7.646 -1.193 -3.167 1.00 51.22 C ATOM 66 C LYS A 26 -7.462 -0.186 -4.306 1.00 42.51 C ATOM 67 O LYS A 26 -7.596 1.025 -4.087 1.00 71.10 O ATOM 68 CB LYS A 26 -8.966 -1.989 -3.309 1.00 54.34 C ATOM 69 CG LYS A 26 -9.100 -3.136 -2.277 1.00 42.41 C ATOM 70 CD LYS A 26 -10.473 -3.843 -2.322 1.00 53.32 C ATOM 71 CE LYS A 26 -10.581 -4.959 -1.261 1.00 42.55 C ATOM 72 NZ LYS A 26 -11.941 -5.550 -1.206 1.00 12.41 N ATOM 0 H LYS A 26 -8.463 0.065 -1.687 1.00 73.14 H new ATOM 0 HA LYS A 26 -6.820 -1.902 -3.219 1.00 51.22 H new ATOM 0 HB2 LYS A 26 -9.808 -1.307 -3.196 1.00 54.34 H new ATOM 0 HB3 LYS A 26 -9.026 -2.405 -4.315 1.00 54.34 H new ATOM 0 HG2 LYS A 26 -8.315 -3.871 -2.457 1.00 42.41 H new ATOM 0 HG3 LYS A 26 -8.938 -2.735 -1.276 1.00 42.41 H new ATOM 0 HD2 LYS A 26 -11.264 -3.111 -2.160 1.00 53.32 H new ATOM 0 HD3 LYS A 26 -10.630 -4.268 -3.313 1.00 53.32 H new ATOM 0 HE2 LYS A 26 -9.855 -5.741 -1.484 1.00 42.55 H new ATOM 0 HE3 LYS A 26 -10.323 -4.554 -0.283 1.00 42.55 H new ATOM 0 HZ1 LYS A 26 -11.967 -6.294 -0.480 1.00 12.41 H new ATOM 0 HZ2 LYS A 26 -12.632 -4.810 -0.968 1.00 12.41 H new ATOM 0 HZ3 LYS A 26 -12.179 -5.960 -2.132 1.00 12.41 H new ATOM 86 N LYS A 27 -7.156 -0.702 -5.518 1.00 44.34 N ATOM 87 CA LYS A 27 -6.761 0.116 -6.683 1.00 21.42 C ATOM 88 C LYS A 27 -7.823 1.173 -7.026 1.00 51.13 C ATOM 89 O LYS A 27 -7.525 2.361 -7.049 1.00 1.35 O ATOM 90 CB LYS A 27 -6.514 -0.797 -7.911 1.00 64.42 C ATOM 91 CG LYS A 27 -5.908 -0.079 -9.145 1.00 51.11 C ATOM 92 CD LYS A 27 -4.382 0.161 -9.027 1.00 40.25 C ATOM 93 CE LYS A 27 -3.578 -1.150 -8.923 1.00 45.02 C ATOM 94 NZ LYS A 27 -2.118 -0.909 -8.978 1.00 61.32 N ATOM 0 H LYS A 27 -7.177 -1.703 -5.714 1.00 44.34 H new ATOM 0 HA LYS A 27 -5.841 0.640 -6.422 1.00 21.42 H new ATOM 0 HB2 LYS A 27 -5.847 -1.607 -7.616 1.00 64.42 H new ATOM 0 HB3 LYS A 27 -7.460 -1.254 -8.202 1.00 64.42 H new ATOM 0 HG2 LYS A 27 -6.107 -0.674 -10.037 1.00 51.11 H new ATOM 0 HG3 LYS A 27 -6.410 0.879 -9.282 1.00 51.11 H new ATOM 0 HD2 LYS A 27 -4.039 0.724 -9.895 1.00 40.25 H new ATOM 0 HD3 LYS A 27 -4.182 0.775 -8.149 1.00 40.25 H new ATOM 0 HE2 LYS A 27 -3.827 -1.656 -7.990 1.00 45.02 H new ATOM 0 HE3 LYS A 27 -3.866 -1.818 -9.735 1.00 45.02 H new ATOM 0 HZ1 LYS A 27 -1.620 -1.817 -9.076 1.00 61.32 H new ATOM 0 HZ2 LYS A 27 -1.897 -0.303 -9.794 1.00 61.32 H new ATOM 0 HZ3 LYS A 27 -1.811 -0.438 -8.103 1.00 61.32 H new ATOM 108 N THR A 28 -9.057 0.708 -7.235 1.00 30.24 N ATOM 109 CA THR A 28 -10.190 1.547 -7.668 1.00 10.31 C ATOM 110 C THR A 28 -10.565 2.587 -6.588 1.00 11.44 C ATOM 111 O THR A 28 -10.836 3.759 -6.894 1.00 34.41 O ATOM 112 CB THR A 28 -11.422 0.641 -7.984 1.00 73.14 C ATOM 113 OG1 THR A 28 -11.010 -0.417 -8.868 1.00 60.44 O ATOM 114 CG2 THR A 28 -12.583 1.428 -8.625 1.00 62.05 C ATOM 0 H THR A 28 -9.306 -0.273 -7.108 1.00 30.24 H new ATOM 0 HA THR A 28 -9.891 2.088 -8.566 1.00 10.31 H new ATOM 0 HB THR A 28 -11.789 0.236 -7.041 1.00 73.14 H new ATOM 0 HG1 THR A 28 -11.778 -0.992 -9.070 1.00 60.44 H new ATOM 0 HG21 THR A 28 -13.414 0.752 -8.825 1.00 62.05 H new ATOM 0 HG22 THR A 28 -12.910 2.214 -7.944 1.00 62.05 H new ATOM 0 HG23 THR A 28 -12.247 1.876 -9.560 1.00 62.05 H new ATOM 122 N ASP A 29 -10.545 2.127 -5.323 1.00 60.43 N ATOM 123 CA ASP A 29 -10.842 2.947 -4.131 1.00 62.11 C ATOM 124 C ASP A 29 -9.853 4.118 -4.027 1.00 23.24 C ATOM 125 O ASP A 29 -10.235 5.268 -3.775 1.00 60.45 O ATOM 126 CB ASP A 29 -10.749 2.071 -2.847 1.00 35.25 C ATOM 127 CG ASP A 29 -11.729 0.881 -2.831 1.00 21.04 C ATOM 128 OD1 ASP A 29 -11.668 0.038 -3.749 1.00 72.32 O ATOM 129 OD2 ASP A 29 -12.539 0.761 -1.881 1.00 1.14 O ATOM 0 H ASP A 29 -10.318 1.159 -5.096 1.00 60.43 H new ATOM 0 HA ASP A 29 -11.853 3.344 -4.226 1.00 62.11 H new ATOM 0 HB2 ASP A 29 -9.731 1.692 -2.750 1.00 35.25 H new ATOM 0 HB3 ASP A 29 -10.940 2.698 -1.976 1.00 35.25 H new ATOM 134 N PHE A 30 -8.576 3.796 -4.231 1.00 2.43 N ATOM 135 CA PHE A 30 -7.476 4.759 -4.158 1.00 23.23 C ATOM 136 C PHE A 30 -7.443 5.691 -5.383 1.00 33.12 C ATOM 137 O PHE A 30 -7.167 6.880 -5.237 1.00 5.33 O ATOM 138 CB PHE A 30 -6.130 4.002 -4.027 1.00 73.45 C ATOM 139 CG PHE A 30 -4.919 4.928 -4.028 1.00 23.33 C ATOM 140 CD1 PHE A 30 -4.543 5.606 -2.874 1.00 44.43 C ATOM 141 CD2 PHE A 30 -4.189 5.146 -5.195 1.00 44.15 C ATOM 142 CE1 PHE A 30 -3.478 6.469 -2.891 1.00 42.20 C ATOM 143 CE2 PHE A 30 -3.128 6.008 -5.207 1.00 70.14 C ATOM 144 CZ PHE A 30 -2.774 6.672 -4.058 1.00 30.44 C ATOM 0 H PHE A 30 -8.272 2.848 -4.454 1.00 2.43 H new ATOM 0 HA PHE A 30 -7.636 5.384 -3.279 1.00 23.23 H new ATOM 0 HB2 PHE A 30 -6.135 3.422 -3.104 1.00 73.45 H new ATOM 0 HB3 PHE A 30 -6.038 3.293 -4.849 1.00 73.45 H new ATOM 0 HD1 PHE A 30 -5.094 5.452 -1.958 1.00 44.43 H new ATOM 0 HD2 PHE A 30 -4.465 4.627 -6.101 1.00 44.15 H new ATOM 0 HE1 PHE A 30 -3.191 6.990 -1.990 1.00 42.20 H new ATOM 0 HE2 PHE A 30 -2.570 6.166 -6.118 1.00 70.14 H new ATOM 0 HZ PHE A 30 -1.939 7.357 -4.069 1.00 30.44 H new ATOM 154 N ASP A 31 -7.719 5.130 -6.566 1.00 41.35 N ATOM 155 CA ASP A 31 -7.482 5.795 -7.870 1.00 1.32 C ATOM 156 C ASP A 31 -8.189 7.159 -7.965 1.00 22.21 C ATOM 157 O ASP A 31 -7.605 8.143 -8.446 1.00 61.13 O ATOM 158 CB ASP A 31 -7.951 4.855 -9.002 1.00 1.53 C ATOM 159 CG ASP A 31 -7.671 5.382 -10.419 1.00 15.34 C ATOM 160 OD1 ASP A 31 -6.522 5.242 -10.903 1.00 14.10 O ATOM 161 OD2 ASP A 31 -8.600 5.925 -11.060 1.00 21.41 O ATOM 0 H ASP A 31 -8.116 4.195 -6.655 1.00 41.35 H new ATOM 0 HA ASP A 31 -6.415 5.993 -7.968 1.00 1.32 H new ATOM 0 HB2 ASP A 31 -7.460 3.889 -8.883 1.00 1.53 H new ATOM 0 HB3 ASP A 31 -9.022 4.684 -8.896 1.00 1.53 H new ATOM 166 N LYS A 32 -9.423 7.212 -7.428 1.00 60.21 N ATOM 167 CA LYS A 32 -10.270 8.423 -7.437 1.00 63.11 C ATOM 168 C LYS A 32 -9.606 9.600 -6.681 1.00 12.52 C ATOM 169 O LYS A 32 -9.869 10.764 -6.989 1.00 24.44 O ATOM 170 CB LYS A 32 -11.654 8.087 -6.816 1.00 3.01 C ATOM 171 CG LYS A 32 -12.391 6.901 -7.494 1.00 50.22 C ATOM 172 CD LYS A 32 -13.753 6.586 -6.828 1.00 35.02 C ATOM 173 CE LYS A 32 -14.432 5.342 -7.430 1.00 24.21 C ATOM 174 NZ LYS A 32 -14.747 5.505 -8.874 1.00 64.23 N ATOM 0 H LYS A 32 -9.864 6.412 -6.973 1.00 60.21 H new ATOM 0 HA LYS A 32 -10.399 8.742 -8.471 1.00 63.11 H new ATOM 0 HB2 LYS A 32 -11.518 7.858 -5.759 1.00 3.01 H new ATOM 0 HB3 LYS A 32 -12.288 8.972 -6.871 1.00 3.01 H new ATOM 0 HG2 LYS A 32 -12.551 7.132 -8.547 1.00 50.22 H new ATOM 0 HG3 LYS A 32 -11.758 6.015 -7.454 1.00 50.22 H new ATOM 0 HD2 LYS A 32 -13.604 6.433 -5.759 1.00 35.02 H new ATOM 0 HD3 LYS A 32 -14.414 7.445 -6.938 1.00 35.02 H new ATOM 0 HE2 LYS A 32 -13.780 4.478 -7.299 1.00 24.21 H new ATOM 0 HE3 LYS A 32 -15.351 5.134 -6.883 1.00 24.21 H new ATOM 0 HZ1 LYS A 32 -15.233 4.654 -9.222 1.00 64.23 H new ATOM 0 HZ2 LYS A 32 -15.363 6.333 -9.004 1.00 64.23 H new ATOM 0 HZ3 LYS A 32 -13.865 5.643 -9.408 1.00 64.23 H new ATOM 188 N VAL A 33 -8.735 9.278 -5.701 1.00 54.22 N ATOM 189 CA VAL A 33 -8.010 10.274 -4.879 1.00 53.30 C ATOM 190 C VAL A 33 -6.480 10.153 -5.075 1.00 54.00 C ATOM 191 O VAL A 33 -5.718 10.689 -4.267 1.00 50.22 O ATOM 192 CB VAL A 33 -8.385 10.116 -3.346 1.00 54.43 C ATOM 193 CG1 VAL A 33 -9.905 10.332 -3.111 1.00 52.41 C ATOM 194 CG2 VAL A 33 -7.933 8.737 -2.787 1.00 70.20 C ATOM 0 H VAL A 33 -8.513 8.313 -5.455 1.00 54.22 H new ATOM 0 HA VAL A 33 -8.317 11.266 -5.211 1.00 53.30 H new ATOM 0 HB VAL A 33 -7.845 10.891 -2.801 1.00 54.43 H new ATOM 0 HG11 VAL A 33 -10.129 10.217 -2.051 1.00 52.41 H new ATOM 0 HG12 VAL A 33 -10.184 11.335 -3.434 1.00 52.41 H new ATOM 0 HG13 VAL A 33 -10.470 9.596 -3.683 1.00 52.41 H new ATOM 0 HG21 VAL A 33 -8.206 8.664 -1.734 1.00 70.20 H new ATOM 0 HG22 VAL A 33 -8.423 7.940 -3.345 1.00 70.20 H new ATOM 0 HG23 VAL A 33 -6.852 8.640 -2.889 1.00 70.20 H new ATOM 204 N ALA A 34 -6.039 9.498 -6.183 1.00 12.04 N ATOM 205 CA ALA A 34 -4.596 9.267 -6.458 1.00 65.30 C ATOM 206 C ALA A 34 -3.796 10.587 -6.521 1.00 73.15 C ATOM 207 O ALA A 34 -2.624 10.635 -6.120 1.00 24.40 O ATOM 208 CB ALA A 34 -4.433 8.468 -7.756 1.00 11.50 C ATOM 0 H ALA A 34 -6.662 9.122 -6.898 1.00 12.04 H new ATOM 0 HA ALA A 34 -4.187 8.690 -5.628 1.00 65.30 H new ATOM 0 HB1 ALA A 34 -3.373 8.303 -7.951 1.00 11.50 H new ATOM 0 HB2 ALA A 34 -4.938 7.507 -7.658 1.00 11.50 H new ATOM 0 HB3 ALA A 34 -4.872 9.025 -8.584 1.00 11.50 H new ATOM 214 N SER A 35 -4.481 11.660 -6.971 1.00 53.14 N ATOM 215 CA SER A 35 -3.916 13.015 -7.105 1.00 3.32 C ATOM 216 C SER A 35 -3.398 13.568 -5.765 1.00 45.03 C ATOM 217 O SER A 35 -2.442 14.344 -5.737 1.00 51.24 O ATOM 218 CB SER A 35 -4.985 13.959 -7.695 1.00 62.21 C ATOM 219 OG SER A 35 -6.193 13.903 -6.946 1.00 64.11 O ATOM 0 H SER A 35 -5.459 11.605 -7.256 1.00 53.14 H new ATOM 0 HA SER A 35 -3.059 12.955 -7.776 1.00 3.32 H new ATOM 0 HB2 SER A 35 -4.606 14.981 -7.703 1.00 62.21 H new ATOM 0 HB3 SER A 35 -5.184 13.685 -8.731 1.00 62.21 H new ATOM 0 HG SER A 35 -6.115 14.477 -6.156 1.00 64.11 H new ATOM 225 N GLU A 36 -4.017 13.128 -4.660 1.00 21.42 N ATOM 226 CA GLU A 36 -3.690 13.613 -3.306 1.00 41.30 C ATOM 227 C GLU A 36 -2.389 12.959 -2.786 1.00 14.34 C ATOM 228 O GLU A 36 -1.826 13.403 -1.781 1.00 35.45 O ATOM 229 CB GLU A 36 -4.875 13.302 -2.339 1.00 70.21 C ATOM 230 CG GLU A 36 -6.290 13.633 -2.884 1.00 34.30 C ATOM 231 CD GLU A 36 -6.514 15.112 -3.239 1.00 60.01 C ATOM 232 OE1 GLU A 36 -6.866 15.899 -2.344 1.00 3.10 O ATOM 233 OE2 GLU A 36 -6.350 15.495 -4.418 1.00 34.22 O ATOM 0 H GLU A 36 -4.758 12.427 -4.677 1.00 21.42 H new ATOM 0 HA GLU A 36 -3.532 14.691 -3.349 1.00 41.30 H new ATOM 0 HB2 GLU A 36 -4.843 12.243 -2.082 1.00 70.21 H new ATOM 0 HB3 GLU A 36 -4.722 13.859 -1.415 1.00 70.21 H new ATOM 0 HG2 GLU A 36 -6.472 13.029 -3.773 1.00 34.30 H new ATOM 0 HG3 GLU A 36 -7.029 13.336 -2.140 1.00 34.30 H new ATOM 240 N TYR A 37 -1.917 11.901 -3.485 1.00 12.51 N ATOM 241 CA TYR A 37 -0.797 11.057 -3.025 1.00 42.22 C ATOM 242 C TYR A 37 0.317 10.975 -4.079 1.00 62.15 C ATOM 243 O TYR A 37 0.115 11.303 -5.251 1.00 45.50 O ATOM 244 CB TYR A 37 -1.317 9.635 -2.688 1.00 44.33 C ATOM 245 CG TYR A 37 -2.397 9.624 -1.599 1.00 32.21 C ATOM 246 CD1 TYR A 37 -2.053 9.527 -0.264 1.00 44.24 C ATOM 247 CD2 TYR A 37 -3.758 9.742 -1.910 1.00 53.30 C ATOM 248 CE1 TYR A 37 -3.008 9.538 0.723 1.00 64.13 C ATOM 249 CE2 TYR A 37 -4.721 9.750 -0.921 1.00 2.35 C ATOM 250 CZ TYR A 37 -4.341 9.649 0.396 1.00 61.12 C ATOM 251 OH TYR A 37 -5.290 9.660 1.398 1.00 15.15 O ATOM 0 H TYR A 37 -2.304 11.611 -4.383 1.00 12.51 H new ATOM 0 HA TYR A 37 -0.374 11.514 -2.130 1.00 42.22 H new ATOM 0 HB2 TYR A 37 -1.719 9.179 -3.593 1.00 44.33 H new ATOM 0 HB3 TYR A 37 -0.479 9.017 -2.365 1.00 44.33 H new ATOM 0 HD1 TYR A 37 -1.012 9.441 0.009 1.00 44.24 H new ATOM 0 HD2 TYR A 37 -4.060 9.828 -2.943 1.00 53.30 H new ATOM 0 HE1 TYR A 37 -2.713 9.459 1.759 1.00 64.13 H new ATOM 0 HE2 TYR A 37 -5.766 9.835 -1.180 1.00 2.35 H new ATOM 0 HH TYR A 37 -6.183 9.745 1.002 1.00 15.15 H new ATOM 261 N THR A 38 1.499 10.546 -3.625 1.00 4.20 N ATOM 262 CA THR A 38 2.685 10.327 -4.462 1.00 2.12 C ATOM 263 C THR A 38 3.192 8.899 -4.210 1.00 4.42 C ATOM 264 O THR A 38 3.251 8.450 -3.056 1.00 33.22 O ATOM 265 CB THR A 38 3.817 11.384 -4.164 1.00 33.25 C ATOM 266 OG1 THR A 38 4.956 11.154 -5.012 1.00 71.54 O ATOM 267 CG2 THR A 38 4.270 11.390 -2.689 1.00 60.31 C ATOM 0 H THR A 38 1.662 10.336 -2.640 1.00 4.20 H new ATOM 0 HA THR A 38 2.413 10.452 -5.510 1.00 2.12 H new ATOM 0 HB THR A 38 3.382 12.361 -4.374 1.00 33.25 H new ATOM 0 HG1 THR A 38 5.649 11.819 -4.816 1.00 71.54 H new ATOM 0 HG21 THR A 38 5.050 12.139 -2.551 1.00 60.31 H new ATOM 0 HG22 THR A 38 3.421 11.628 -2.049 1.00 60.31 H new ATOM 0 HG23 THR A 38 4.660 10.407 -2.424 1.00 60.31 H new ATOM 275 N LYS A 39 3.503 8.168 -5.285 1.00 3.22 N ATOM 276 CA LYS A 39 3.981 6.786 -5.192 1.00 63.10 C ATOM 277 C LYS A 39 5.468 6.761 -4.855 1.00 32.23 C ATOM 278 O LYS A 39 6.288 7.294 -5.608 1.00 34.24 O ATOM 279 CB LYS A 39 3.709 6.026 -6.507 1.00 75.33 C ATOM 280 CG LYS A 39 4.053 4.522 -6.432 1.00 0.00 C ATOM 281 CD LYS A 39 3.581 3.756 -7.677 1.00 53.24 C ATOM 282 CE LYS A 39 3.895 2.259 -7.594 1.00 34.34 C ATOM 283 NZ LYS A 39 3.319 1.503 -8.733 1.00 62.42 N ATOM 0 H LYS A 39 3.431 8.517 -6.241 1.00 3.22 H new ATOM 0 HA LYS A 39 3.436 6.286 -4.391 1.00 63.10 H new ATOM 0 HB2 LYS A 39 2.657 6.137 -6.771 1.00 75.33 H new ATOM 0 HB3 LYS A 39 4.289 6.484 -7.309 1.00 75.33 H new ATOM 0 HG2 LYS A 39 5.131 4.403 -6.321 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.591 4.089 -5.545 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.507 3.893 -7.799 1.00 53.24 H new ATOM 0 HD3 LYS A 39 4.059 4.176 -8.562 1.00 53.24 H new ATOM 0 HE2 LYS A 39 4.975 2.116 -7.574 1.00 34.34 H new ATOM 0 HE3 LYS A 39 3.504 1.858 -6.659 1.00 34.34 H new ATOM 0 HZ1 LYS A 39 2.807 0.672 -8.374 1.00 62.42 H new ATOM 0 HZ2 LYS A 39 2.662 2.114 -9.259 1.00 62.42 H new ATOM 0 HZ3 LYS A 39 4.084 1.192 -9.365 1.00 62.42 H new ATOM 297 N ILE A 40 5.804 6.138 -3.722 1.00 52.15 N ATOM 298 CA ILE A 40 7.197 6.059 -3.242 1.00 44.54 C ATOM 299 C ILE A 40 7.829 4.701 -3.617 1.00 52.15 C ATOM 300 O ILE A 40 9.045 4.521 -3.482 1.00 24.15 O ATOM 301 CB ILE A 40 7.280 6.321 -1.691 1.00 1.43 C ATOM 302 CG1 ILE A 40 6.420 5.287 -0.898 1.00 34.30 C ATOM 303 CG2 ILE A 40 6.849 7.771 -1.362 1.00 52.22 C ATOM 304 CD1 ILE A 40 6.423 5.444 0.612 1.00 1.25 C ATOM 0 H ILE A 40 5.129 5.676 -3.112 1.00 52.15 H new ATOM 0 HA ILE A 40 7.770 6.843 -3.737 1.00 44.54 H new ATOM 0 HB ILE A 40 8.317 6.194 -1.380 1.00 1.43 H new ATOM 0 HG12 ILE A 40 5.390 5.354 -1.249 1.00 34.30 H new ATOM 0 HG13 ILE A 40 6.775 4.285 -1.141 1.00 34.30 H new ATOM 0 HG21 ILE A 40 6.912 7.934 -0.286 1.00 52.22 H new ATOM 0 HG22 ILE A 40 7.508 8.472 -1.875 1.00 52.22 H new ATOM 0 HG23 ILE A 40 5.823 7.929 -1.693 1.00 52.22 H new ATOM 0 HD11 ILE A 40 5.794 4.674 1.059 1.00 1.25 H new ATOM 0 HD12 ILE A 40 7.442 5.343 0.986 1.00 1.25 H new ATOM 0 HD13 ILE A 40 6.035 6.428 0.876 1.00 1.25 H new ATOM 316 N GLY A 41 6.984 3.751 -4.085 1.00 3.41 N ATOM 317 CA GLY A 41 7.454 2.456 -4.587 1.00 72.11 C ATOM 318 C GLY A 41 6.350 1.409 -4.656 1.00 73.00 C ATOM 319 O GLY A 41 5.173 1.715 -4.440 1.00 35.42 O ATOM 0 H GLY A 41 5.971 3.867 -4.121 1.00 3.41 H new ATOM 0 HA2 GLY A 41 7.882 2.591 -5.580 1.00 72.11 H new ATOM 0 HA3 GLY A 41 8.254 2.091 -3.942 1.00 72.11 H new ATOM 323 N THR A 42 6.737 0.175 -5.012 1.00 62.50 N ATOM 324 CA THR A 42 5.882 -1.021 -4.897 1.00 62.22 C ATOM 325 C THR A 42 6.634 -2.074 -4.071 1.00 4.31 C ATOM 326 O THR A 42 7.809 -2.353 -4.333 1.00 64.01 O ATOM 327 CB THR A 42 5.529 -1.626 -6.302 1.00 14.42 C ATOM 328 OG1 THR A 42 4.934 -0.618 -7.118 1.00 51.34 O ATOM 329 CG2 THR A 42 4.563 -2.834 -6.196 1.00 13.42 C ATOM 0 H THR A 42 7.662 -0.025 -5.392 1.00 62.50 H new ATOM 0 HA THR A 42 4.947 -0.733 -4.416 1.00 62.22 H new ATOM 0 HB THR A 42 6.458 -1.982 -6.748 1.00 14.42 H new ATOM 0 HG1 THR A 42 3.959 -0.719 -7.104 1.00 51.34 H new ATOM 0 HG21 THR A 42 4.349 -3.217 -7.194 1.00 13.42 H new ATOM 0 HG22 THR A 42 5.026 -3.619 -5.597 1.00 13.42 H new ATOM 0 HG23 THR A 42 3.634 -2.517 -5.722 1.00 13.42 H new ATOM 337 N ILE A 43 5.955 -2.656 -3.081 1.00 15.14 N ATOM 338 CA ILE A 43 6.497 -3.750 -2.263 1.00 15.31 C ATOM 339 C ILE A 43 5.690 -5.029 -2.503 1.00 34.12 C ATOM 340 O ILE A 43 4.579 -4.991 -3.055 1.00 12.30 O ATOM 341 CB ILE A 43 6.512 -3.394 -0.727 1.00 5.15 C ATOM 342 CG1 ILE A 43 5.074 -3.077 -0.195 1.00 74.10 C ATOM 343 CG2 ILE A 43 7.478 -2.217 -0.454 1.00 23.10 C ATOM 344 CD1 ILE A 43 5.001 -2.804 1.301 1.00 13.42 C ATOM 0 H ILE A 43 5.008 -2.382 -2.820 1.00 15.14 H new ATOM 0 HA ILE A 43 7.532 -3.908 -2.567 1.00 15.31 H new ATOM 0 HB ILE A 43 6.872 -4.268 -0.184 1.00 5.15 H new ATOM 0 HG12 ILE A 43 4.685 -2.210 -0.729 1.00 74.10 H new ATOM 0 HG13 ILE A 43 4.420 -3.916 -0.431 1.00 74.10 H new ATOM 0 HG21 ILE A 43 7.476 -1.984 0.611 1.00 23.10 H new ATOM 0 HG22 ILE A 43 8.486 -2.494 -0.763 1.00 23.10 H new ATOM 0 HG23 ILE A 43 7.154 -1.342 -1.017 1.00 23.10 H new ATOM 0 HD11 ILE A 43 3.969 -2.594 1.583 1.00 13.42 H new ATOM 0 HD12 ILE A 43 5.356 -3.677 1.848 1.00 13.42 H new ATOM 0 HD13 ILE A 43 5.626 -1.945 1.545 1.00 13.42 H new ATOM 356 N SER A 44 6.272 -6.155 -2.099 1.00 74.45 N ATOM 357 CA SER A 44 5.662 -7.478 -2.234 1.00 41.11 C ATOM 358 C SER A 44 6.102 -8.370 -1.071 1.00 74.03 C ATOM 359 O SER A 44 7.202 -8.192 -0.516 1.00 4.40 O ATOM 360 CB SER A 44 6.051 -8.104 -3.595 1.00 52.02 C ATOM 361 OG SER A 44 7.461 -8.120 -3.786 1.00 24.30 O ATOM 0 H SER A 44 7.194 -6.176 -1.662 1.00 74.45 H new ATOM 0 HA SER A 44 4.577 -7.384 -2.203 1.00 41.11 H new ATOM 0 HB2 SER A 44 5.665 -9.122 -3.650 1.00 52.02 H new ATOM 0 HB3 SER A 44 5.581 -7.541 -4.402 1.00 52.02 H new ATOM 0 HG SER A 44 7.669 -8.524 -4.655 1.00 24.30 H new ATOM 367 N THR A 45 5.231 -9.307 -0.695 1.00 0.41 N ATOM 368 CA THR A 45 5.494 -10.270 0.366 1.00 41.21 C ATOM 369 C THR A 45 6.500 -11.325 -0.101 1.00 71.14 C ATOM 370 O THR A 45 6.459 -11.757 -1.261 1.00 11.50 O ATOM 371 CB THR A 45 4.176 -10.964 0.800 1.00 40.44 C ATOM 372 OG1 THR A 45 3.537 -11.531 -0.341 1.00 25.41 O ATOM 373 CG2 THR A 45 3.212 -9.984 1.471 1.00 44.41 C ATOM 0 H THR A 45 4.313 -9.417 -1.126 1.00 0.41 H new ATOM 0 HA THR A 45 5.915 -9.733 1.216 1.00 41.21 H new ATOM 0 HB THR A 45 4.433 -11.740 1.521 1.00 40.44 H new ATOM 0 HG1 THR A 45 3.878 -12.438 -0.490 1.00 25.41 H new ATOM 0 HG21 THR A 45 2.302 -10.509 1.760 1.00 44.41 H new ATOM 0 HG22 THR A 45 3.683 -9.560 2.358 1.00 44.41 H new ATOM 0 HG23 THR A 45 2.963 -9.184 0.774 1.00 44.41 H new ATOM 381 N THR A 46 7.407 -11.721 0.802 1.00 3.21 N ATOM 382 CA THR A 46 8.391 -12.767 0.530 1.00 32.42 C ATOM 383 C THR A 46 7.681 -14.126 0.374 1.00 21.54 C ATOM 384 O THR A 46 7.392 -14.817 1.358 1.00 12.00 O ATOM 385 CB THR A 46 9.484 -12.804 1.650 1.00 55.02 C ATOM 386 OG1 THR A 46 8.871 -12.687 2.945 1.00 41.10 O ATOM 387 CG2 THR A 46 10.526 -11.681 1.470 1.00 2.04 C ATOM 0 H THR A 46 7.476 -11.324 1.739 1.00 3.21 H new ATOM 0 HA THR A 46 8.901 -12.545 -0.407 1.00 32.42 H new ATOM 0 HB THR A 46 10.000 -13.761 1.571 1.00 55.02 H new ATOM 0 HG1 THR A 46 8.123 -13.317 3.011 1.00 41.10 H new ATOM 0 HG21 THR A 46 11.267 -11.741 2.267 1.00 2.04 H new ATOM 0 HG22 THR A 46 11.021 -11.795 0.505 1.00 2.04 H new ATOM 0 HG23 THR A 46 10.028 -10.712 1.510 1.00 2.04 H new ATOM 395 N GLY A 47 7.354 -14.448 -0.892 1.00 0.14 N ATOM 396 CA GLY A 47 6.620 -15.660 -1.245 1.00 5.33 C ATOM 397 C GLY A 47 5.110 -15.477 -1.165 1.00 40.30 C ATOM 398 O GLY A 47 4.617 -14.402 -0.803 1.00 71.34 O ATOM 0 H GLY A 47 7.596 -13.868 -1.695 1.00 0.14 H new ATOM 0 HA2 GLY A 47 6.892 -15.963 -2.256 1.00 5.33 H new ATOM 0 HA3 GLY A 47 6.920 -16.469 -0.578 1.00 5.33 H new ATOM 402 N GLU A 48 4.380 -16.545 -1.503 1.00 5.42 N ATOM 403 CA GLU A 48 2.911 -16.557 -1.534 1.00 43.54 C ATOM 404 C GLU A 48 2.353 -16.849 -0.131 1.00 54.42 C ATOM 405 O GLU A 48 2.531 -17.956 0.392 1.00 50.25 O ATOM 406 CB GLU A 48 2.447 -17.622 -2.553 1.00 50.13 C ATOM 407 CG GLU A 48 2.960 -17.371 -3.991 1.00 70.41 C ATOM 408 CD GLU A 48 2.729 -18.553 -4.933 1.00 25.30 C ATOM 409 OE1 GLU A 48 1.561 -18.858 -5.239 1.00 71.32 O ATOM 410 OE2 GLU A 48 3.712 -19.193 -5.364 1.00 5.14 O ATOM 0 H GLU A 48 4.797 -17.438 -1.766 1.00 5.42 H new ATOM 0 HA GLU A 48 2.534 -15.581 -1.841 1.00 43.54 H new ATOM 0 HB2 GLU A 48 2.788 -18.603 -2.221 1.00 50.13 H new ATOM 0 HB3 GLU A 48 1.357 -17.650 -2.565 1.00 50.13 H new ATOM 0 HG2 GLU A 48 2.464 -16.490 -4.397 1.00 70.41 H new ATOM 0 HG3 GLU A 48 4.026 -17.148 -3.955 1.00 70.41 H new ATOM 417 N MET A 49 1.717 -15.835 0.490 1.00 52.42 N ATOM 418 CA MET A 49 1.152 -15.940 1.854 1.00 12.01 C ATOM 419 C MET A 49 -0.359 -15.655 1.829 1.00 51.22 C ATOM 420 O MET A 49 -0.892 -15.188 0.817 1.00 75.52 O ATOM 421 CB MET A 49 1.896 -14.962 2.822 1.00 11.22 C ATOM 422 CG MET A 49 3.424 -15.185 2.899 1.00 24.41 C ATOM 423 SD MET A 49 4.214 -14.406 4.329 1.00 43.14 S ATOM 424 CE MET A 49 3.950 -12.664 4.035 1.00 45.13 C ATOM 0 H MET A 49 1.580 -14.920 0.061 1.00 52.42 H new ATOM 0 HA MET A 49 1.296 -16.956 2.222 1.00 12.01 H new ATOM 0 HB2 MET A 49 1.706 -13.938 2.502 1.00 11.22 H new ATOM 0 HB3 MET A 49 1.474 -15.067 3.822 1.00 11.22 H new ATOM 0 HG2 MET A 49 3.623 -16.256 2.927 1.00 24.41 H new ATOM 0 HG3 MET A 49 3.883 -14.799 1.989 1.00 24.41 H new ATOM 0 HE1 MET A 49 4.902 -12.185 3.806 1.00 45.13 H new ATOM 0 HE2 MET A 49 3.268 -12.536 3.194 1.00 45.13 H new ATOM 0 HE3 MET A 49 3.519 -12.206 4.925 1.00 45.13 H new ATOM 434 N SER A 50 -1.039 -15.971 2.951 1.00 53.11 N ATOM 435 CA SER A 50 -2.486 -15.730 3.128 1.00 3.13 C ATOM 436 C SER A 50 -2.792 -14.223 3.004 1.00 41.24 C ATOM 437 O SER A 50 -2.022 -13.442 3.523 1.00 24.02 O ATOM 438 CB SER A 50 -2.936 -16.273 4.501 1.00 30.33 C ATOM 439 OG SER A 50 -2.533 -17.622 4.663 1.00 50.04 O ATOM 0 H SER A 50 -0.598 -16.402 3.763 1.00 53.11 H new ATOM 0 HA SER A 50 -3.040 -16.253 2.348 1.00 3.13 H new ATOM 0 HB2 SER A 50 -2.509 -15.663 5.297 1.00 30.33 H new ATOM 0 HB3 SER A 50 -4.020 -16.199 4.589 1.00 30.33 H new ATOM 0 HG SER A 50 -2.826 -17.948 5.540 1.00 50.04 H new ATOM 445 N PRO A 51 -3.920 -13.808 2.337 1.00 53.13 N ATOM 446 CA PRO A 51 -4.181 -12.385 1.977 1.00 35.23 C ATOM 447 C PRO A 51 -4.129 -11.421 3.177 1.00 23.52 C ATOM 448 O PRO A 51 -3.516 -10.368 3.087 1.00 42.41 O ATOM 449 CB PRO A 51 -5.593 -12.421 1.331 1.00 22.51 C ATOM 450 CG PRO A 51 -6.192 -13.725 1.760 1.00 13.12 C ATOM 451 CD PRO A 51 -5.033 -14.685 1.879 1.00 11.23 C ATOM 0 HA PRO A 51 -3.410 -11.998 1.311 1.00 35.23 H new ATOM 0 HB2 PRO A 51 -6.200 -11.580 1.666 1.00 22.51 H new ATOM 0 HB3 PRO A 51 -5.530 -12.356 0.245 1.00 22.51 H new ATOM 0 HG2 PRO A 51 -6.715 -13.622 2.711 1.00 13.12 H new ATOM 0 HG3 PRO A 51 -6.921 -14.080 1.032 1.00 13.12 H new ATOM 0 HD2 PRO A 51 -5.240 -15.482 2.594 1.00 11.23 H new ATOM 0 HD3 PRO A 51 -4.805 -15.163 0.926 1.00 11.23 H new ATOM 459 N LEU A 52 -4.740 -11.819 4.309 1.00 71.30 N ATOM 460 CA LEU A 52 -4.765 -10.999 5.543 1.00 54.21 C ATOM 461 C LEU A 52 -3.366 -10.909 6.157 1.00 4.41 C ATOM 462 O LEU A 52 -2.936 -9.833 6.566 1.00 34.55 O ATOM 463 CB LEU A 52 -5.780 -11.565 6.582 1.00 63.42 C ATOM 464 CG LEU A 52 -7.299 -11.475 6.207 1.00 63.43 C ATOM 465 CD1 LEU A 52 -7.674 -10.056 5.746 1.00 65.10 C ATOM 466 CD2 LEU A 52 -7.706 -12.536 5.163 1.00 73.42 C ATOM 0 H LEU A 52 -5.228 -12.710 4.398 1.00 71.30 H new ATOM 0 HA LEU A 52 -5.092 -9.996 5.268 1.00 54.21 H new ATOM 0 HB2 LEU A 52 -5.536 -12.612 6.760 1.00 63.42 H new ATOM 0 HB3 LEU A 52 -5.631 -11.038 7.524 1.00 63.42 H new ATOM 0 HG LEU A 52 -7.866 -11.693 7.112 1.00 63.43 H new ATOM 0 HD11 LEU A 52 -8.734 -10.024 5.492 1.00 65.10 H new ATOM 0 HD12 LEU A 52 -7.471 -9.347 6.549 1.00 65.10 H new ATOM 0 HD13 LEU A 52 -7.083 -9.790 4.870 1.00 65.10 H new ATOM 0 HD21 LEU A 52 -8.767 -12.434 4.935 1.00 73.42 H new ATOM 0 HD22 LEU A 52 -7.124 -12.393 4.253 1.00 73.42 H new ATOM 0 HD23 LEU A 52 -7.515 -13.532 5.563 1.00 73.42 H new ATOM 478 N ASP A 53 -2.669 -12.053 6.195 1.00 34.14 N ATOM 479 CA ASP A 53 -1.277 -12.140 6.687 1.00 51.25 C ATOM 480 C ASP A 53 -0.325 -11.280 5.815 1.00 11.11 C ATOM 481 O ASP A 53 0.594 -10.622 6.323 1.00 45.33 O ATOM 482 CB ASP A 53 -0.840 -13.623 6.685 1.00 44.40 C ATOM 483 CG ASP A 53 0.610 -13.840 7.148 1.00 24.32 C ATOM 484 OD1 ASP A 53 0.867 -13.755 8.369 1.00 51.21 O ATOM 485 OD2 ASP A 53 1.490 -14.108 6.298 1.00 53.41 O ATOM 0 H ASP A 53 -3.050 -12.948 5.887 1.00 34.14 H new ATOM 0 HA ASP A 53 -1.226 -11.748 7.703 1.00 51.25 H new ATOM 0 HB2 ASP A 53 -1.508 -14.190 7.333 1.00 44.40 H new ATOM 0 HB3 ASP A 53 -0.955 -14.025 5.678 1.00 44.40 H new ATOM 490 N ALA A 54 -0.616 -11.268 4.505 1.00 62.21 N ATOM 491 CA ALA A 54 0.144 -10.529 3.491 1.00 12.31 C ATOM 492 C ALA A 54 -0.041 -9.025 3.693 1.00 33.45 C ATOM 493 O ALA A 54 0.922 -8.261 3.613 1.00 34.42 O ATOM 494 CB ALA A 54 -0.303 -10.962 2.078 1.00 22.21 C ATOM 0 H ALA A 54 -1.404 -11.784 4.115 1.00 62.21 H new ATOM 0 HA ALA A 54 1.205 -10.757 3.596 1.00 12.31 H new ATOM 0 HB1 ALA A 54 0.266 -10.409 1.331 1.00 22.21 H new ATOM 0 HB2 ALA A 54 -0.126 -12.030 1.952 1.00 22.21 H new ATOM 0 HB3 ALA A 54 -1.365 -10.753 1.953 1.00 22.21 H new ATOM 500 N ARG A 55 -1.295 -8.632 4.010 1.00 40.34 N ATOM 501 CA ARG A 55 -1.655 -7.239 4.313 1.00 21.22 C ATOM 502 C ARG A 55 -0.824 -6.713 5.481 1.00 4.45 C ATOM 503 O ARG A 55 -0.225 -5.667 5.362 1.00 60.11 O ATOM 504 CB ARG A 55 -3.148 -7.110 4.674 1.00 44.43 C ATOM 505 CG ARG A 55 -4.128 -7.337 3.511 1.00 65.32 C ATOM 506 CD ARG A 55 -5.601 -7.304 3.970 1.00 23.13 C ATOM 507 NE ARG A 55 -5.992 -5.988 4.516 1.00 4.32 N ATOM 508 CZ ARG A 55 -6.050 -5.646 5.820 1.00 32.11 C ATOM 509 NH1 ARG A 55 -5.740 -6.517 6.779 1.00 61.42 N ATOM 510 NH2 ARG A 55 -6.410 -4.420 6.157 1.00 74.32 N ATOM 0 H ARG A 55 -2.083 -9.277 4.062 1.00 40.34 H new ATOM 0 HA ARG A 55 -1.452 -6.652 3.417 1.00 21.22 H new ATOM 0 HB2 ARG A 55 -3.377 -7.825 5.465 1.00 44.43 H new ATOM 0 HB3 ARG A 55 -3.321 -6.115 5.084 1.00 44.43 H new ATOM 0 HG2 ARG A 55 -3.970 -6.572 2.751 1.00 65.32 H new ATOM 0 HG3 ARG A 55 -3.917 -8.299 3.044 1.00 65.32 H new ATOM 0 HD2 ARG A 55 -6.247 -7.551 3.127 1.00 23.13 H new ATOM 0 HD3 ARG A 55 -5.760 -8.071 4.729 1.00 23.13 H new ATOM 0 HE ARG A 55 -6.243 -5.266 3.840 1.00 4.32 H new ATOM 0 HH11 ARG A 55 -5.452 -7.464 6.534 1.00 61.42 H new ATOM 0 HH12 ARG A 55 -5.791 -6.237 7.758 1.00 61.42 H new ATOM 0 HH21 ARG A 55 -6.642 -3.739 5.433 1.00 74.32 H new ATOM 0 HH22 ARG A 55 -6.456 -4.154 7.141 1.00 74.32 H new ATOM 524 N GLU A 56 -0.775 -7.487 6.583 1.00 1.41 N ATOM 525 CA GLU A 56 -0.083 -7.079 7.828 1.00 30.01 C ATOM 526 C GLU A 56 1.435 -6.939 7.590 1.00 14.03 C ATOM 527 O GLU A 56 2.071 -6.037 8.150 1.00 21.35 O ATOM 528 CB GLU A 56 -0.379 -8.090 8.974 1.00 70.21 C ATOM 529 CG GLU A 56 -1.880 -8.363 9.220 1.00 41.34 C ATOM 530 CD GLU A 56 -2.707 -7.098 9.521 1.00 34.20 C ATOM 531 OE1 GLU A 56 -2.642 -6.596 10.664 1.00 72.32 O ATOM 532 OE2 GLU A 56 -3.434 -6.604 8.630 1.00 71.03 O ATOM 0 H GLU A 56 -1.210 -8.408 6.638 1.00 1.41 H new ATOM 0 HA GLU A 56 -0.465 -6.104 8.130 1.00 30.01 H new ATOM 0 HB2 GLU A 56 0.116 -9.034 8.745 1.00 70.21 H new ATOM 0 HB3 GLU A 56 0.064 -7.714 9.896 1.00 70.21 H new ATOM 0 HG2 GLU A 56 -2.297 -8.857 8.343 1.00 41.34 H new ATOM 0 HG3 GLU A 56 -1.980 -9.057 10.054 1.00 41.34 H new ATOM 539 N ASP A 57 1.984 -7.826 6.731 1.00 72.12 N ATOM 540 CA ASP A 57 3.404 -7.781 6.303 1.00 33.11 C ATOM 541 C ASP A 57 3.702 -6.458 5.567 1.00 21.14 C ATOM 542 O ASP A 57 4.654 -5.734 5.906 1.00 62.01 O ATOM 543 CB ASP A 57 3.716 -8.989 5.369 1.00 53.14 C ATOM 544 CG ASP A 57 5.180 -9.060 4.872 1.00 52.23 C ATOM 545 OD1 ASP A 57 6.017 -9.683 5.555 1.00 15.45 O ATOM 546 OD2 ASP A 57 5.505 -8.487 3.801 1.00 70.13 O ATOM 0 H ASP A 57 1.457 -8.594 6.314 1.00 72.12 H new ATOM 0 HA ASP A 57 4.037 -7.839 7.188 1.00 33.11 H new ATOM 0 HB2 ASP A 57 3.482 -9.912 5.900 1.00 53.14 H new ATOM 0 HB3 ASP A 57 3.055 -8.942 4.504 1.00 53.14 H new ATOM 551 N LEU A 58 2.850 -6.161 4.572 1.00 70.13 N ATOM 552 CA LEU A 58 2.990 -4.984 3.698 1.00 65.53 C ATOM 553 C LEU A 58 2.747 -3.675 4.471 1.00 22.14 C ATOM 554 O LEU A 58 3.441 -2.689 4.237 1.00 41.44 O ATOM 555 CB LEU A 58 2.030 -5.122 2.483 1.00 14.33 C ATOM 556 CG LEU A 58 2.298 -6.376 1.576 1.00 13.35 C ATOM 557 CD1 LEU A 58 1.206 -6.568 0.506 1.00 41.53 C ATOM 558 CD2 LEU A 58 3.705 -6.333 0.938 1.00 60.02 C ATOM 0 H LEU A 58 2.037 -6.736 4.350 1.00 70.13 H new ATOM 0 HA LEU A 58 4.014 -4.940 3.328 1.00 65.53 H new ATOM 0 HB2 LEU A 58 1.005 -5.168 2.850 1.00 14.33 H new ATOM 0 HB3 LEU A 58 2.109 -4.224 1.871 1.00 14.33 H new ATOM 0 HG LEU A 58 2.260 -7.245 2.232 1.00 13.35 H new ATOM 0 HD11 LEU A 58 1.436 -7.447 -0.095 1.00 41.53 H new ATOM 0 HD12 LEU A 58 0.240 -6.704 0.992 1.00 41.53 H new ATOM 0 HD13 LEU A 58 1.168 -5.689 -0.137 1.00 41.53 H new ATOM 0 HD21 LEU A 58 3.851 -7.218 0.318 1.00 60.02 H new ATOM 0 HD22 LEU A 58 3.798 -5.439 0.321 1.00 60.02 H new ATOM 0 HD23 LEU A 58 4.460 -6.312 1.724 1.00 60.02 H new ATOM 570 N ILE A 59 1.769 -3.694 5.396 1.00 71.34 N ATOM 571 CA ILE A 59 1.494 -2.581 6.325 1.00 32.15 C ATOM 572 C ILE A 59 2.739 -2.282 7.167 1.00 35.13 C ATOM 573 O ILE A 59 3.183 -1.137 7.218 1.00 31.21 O ATOM 574 CB ILE A 59 0.288 -2.906 7.302 1.00 72.11 C ATOM 575 CG1 ILE A 59 -1.070 -2.932 6.537 1.00 32.23 C ATOM 576 CG2 ILE A 59 0.221 -1.916 8.499 1.00 64.01 C ATOM 577 CD1 ILE A 59 -2.258 -3.405 7.368 1.00 33.55 C ATOM 0 H ILE A 59 1.142 -4.489 5.521 1.00 71.34 H new ATOM 0 HA ILE A 59 1.224 -1.716 5.718 1.00 32.15 H new ATOM 0 HB ILE A 59 0.473 -3.900 7.708 1.00 72.11 H new ATOM 0 HG12 ILE A 59 -1.281 -1.930 6.163 1.00 32.23 H new ATOM 0 HG13 ILE A 59 -0.970 -3.582 5.668 1.00 32.23 H new ATOM 0 HG21 ILE A 59 -0.620 -2.178 9.141 1.00 64.01 H new ATOM 0 HG22 ILE A 59 1.146 -1.975 9.072 1.00 64.01 H new ATOM 0 HG23 ILE A 59 0.090 -0.901 8.125 1.00 64.01 H new ATOM 0 HD11 ILE A 59 -3.159 -3.391 6.755 1.00 33.55 H new ATOM 0 HD12 ILE A 59 -2.075 -4.420 7.720 1.00 33.55 H new ATOM 0 HD13 ILE A 59 -2.390 -2.743 8.223 1.00 33.55 H new ATOM 589 N LYS A 60 3.287 -3.337 7.807 1.00 75.31 N ATOM 590 CA LYS A 60 4.419 -3.217 8.743 1.00 3.44 C ATOM 591 C LYS A 60 5.645 -2.631 8.037 1.00 44.20 C ATOM 592 O LYS A 60 6.254 -1.677 8.533 1.00 54.00 O ATOM 593 CB LYS A 60 4.766 -4.594 9.368 1.00 45.25 C ATOM 594 CG LYS A 60 5.931 -4.554 10.392 1.00 22.22 C ATOM 595 CD LYS A 60 6.268 -5.939 10.985 1.00 62.44 C ATOM 596 CE LYS A 60 7.438 -5.879 11.985 1.00 63.04 C ATOM 597 NZ LYS A 60 7.727 -7.210 12.565 1.00 1.34 N ATOM 0 H LYS A 60 2.955 -4.294 7.688 1.00 75.31 H new ATOM 0 HA LYS A 60 4.123 -2.540 9.544 1.00 3.44 H new ATOM 0 HB2 LYS A 60 3.878 -4.991 9.860 1.00 45.25 H new ATOM 0 HB3 LYS A 60 5.024 -5.288 8.568 1.00 45.25 H new ATOM 0 HG2 LYS A 60 6.819 -4.148 9.907 1.00 22.22 H new ATOM 0 HG3 LYS A 60 5.671 -3.873 11.202 1.00 22.22 H new ATOM 0 HD2 LYS A 60 5.387 -6.342 11.484 1.00 62.44 H new ATOM 0 HD3 LYS A 60 6.519 -6.626 10.177 1.00 62.44 H new ATOM 0 HE2 LYS A 60 8.328 -5.499 11.483 1.00 63.04 H new ATOM 0 HE3 LYS A 60 7.199 -5.177 12.784 1.00 63.04 H new ATOM 0 HZ1 LYS A 60 8.520 -7.133 13.234 1.00 1.34 H new ATOM 0 HZ2 LYS A 60 6.885 -7.561 13.065 1.00 1.34 H new ATOM 0 HZ3 LYS A 60 7.979 -7.873 11.804 1.00 1.34 H new ATOM 611 N LYS A 61 5.975 -3.197 6.858 1.00 10.13 N ATOM 612 CA LYS A 61 7.120 -2.744 6.055 1.00 62.24 C ATOM 613 C LYS A 61 6.929 -1.306 5.575 1.00 73.23 C ATOM 614 O LYS A 61 7.818 -0.488 5.752 1.00 21.13 O ATOM 615 CB LYS A 61 7.378 -3.687 4.853 1.00 15.24 C ATOM 616 CG LYS A 61 7.968 -5.057 5.246 1.00 4.21 C ATOM 617 CD LYS A 61 8.462 -5.863 4.023 1.00 60.31 C ATOM 618 CE LYS A 61 9.199 -7.141 4.442 1.00 55.11 C ATOM 619 NZ LYS A 61 8.309 -8.085 5.159 1.00 61.44 N ATOM 0 H LYS A 61 5.459 -3.973 6.443 1.00 10.13 H new ATOM 0 HA LYS A 61 7.997 -2.773 6.702 1.00 62.24 H new ATOM 0 HB2 LYS A 61 6.440 -3.846 4.321 1.00 15.24 H new ATOM 0 HB3 LYS A 61 8.059 -3.195 4.158 1.00 15.24 H new ATOM 0 HG2 LYS A 61 8.798 -4.907 5.937 1.00 4.21 H new ATOM 0 HG3 LYS A 61 7.212 -5.636 5.777 1.00 4.21 H new ATOM 0 HD2 LYS A 61 7.612 -6.124 3.392 1.00 60.31 H new ATOM 0 HD3 LYS A 61 9.126 -5.241 3.422 1.00 60.31 H new ATOM 0 HE2 LYS A 61 9.609 -7.630 3.558 1.00 55.11 H new ATOM 0 HE3 LYS A 61 10.042 -6.880 5.082 1.00 55.11 H new ATOM 0 HZ1 LYS A 61 8.692 -8.271 6.108 1.00 61.44 H new ATOM 0 HZ2 LYS A 61 7.359 -7.670 5.244 1.00 61.44 H new ATOM 0 HZ3 LYS A 61 8.250 -8.978 4.629 1.00 61.44 H new ATOM 633 N ALA A 62 5.756 -1.011 5.002 1.00 12.25 N ATOM 634 CA ALA A 62 5.438 0.325 4.452 1.00 5.32 C ATOM 635 C ALA A 62 5.500 1.414 5.529 1.00 75.31 C ATOM 636 O ALA A 62 6.045 2.491 5.301 1.00 50.11 O ATOM 637 CB ALA A 62 4.055 0.302 3.816 1.00 24.31 C ATOM 0 H ALA A 62 4.998 -1.686 4.904 1.00 12.25 H new ATOM 0 HA ALA A 62 6.188 0.564 3.698 1.00 5.32 H new ATOM 0 HB1 ALA A 62 3.824 1.288 3.412 1.00 24.31 H new ATOM 0 HB2 ALA A 62 4.037 -0.433 3.012 1.00 24.31 H new ATOM 0 HB3 ALA A 62 3.313 0.035 4.568 1.00 24.31 H new ATOM 643 N ASP A 63 4.948 1.097 6.704 1.00 54.10 N ATOM 644 CA ASP A 63 4.911 2.010 7.857 1.00 44.25 C ATOM 645 C ASP A 63 6.345 2.242 8.375 1.00 0.03 C ATOM 646 O ASP A 63 6.738 3.377 8.669 1.00 54.04 O ATOM 647 CB ASP A 63 4.003 1.404 8.959 1.00 72.10 C ATOM 648 CG ASP A 63 3.677 2.374 10.105 1.00 21.41 C ATOM 649 OD1 ASP A 63 2.669 3.110 10.007 1.00 65.44 O ATOM 650 OD2 ASP A 63 4.433 2.428 11.095 1.00 14.25 O ATOM 0 H ASP A 63 4.510 0.194 6.886 1.00 54.10 H new ATOM 0 HA ASP A 63 4.497 2.974 7.563 1.00 44.25 H new ATOM 0 HB2 ASP A 63 3.071 1.070 8.504 1.00 72.10 H new ATOM 0 HB3 ASP A 63 4.491 0.521 9.372 1.00 72.10 H new ATOM 655 N GLU A 64 7.134 1.148 8.412 1.00 31.43 N ATOM 656 CA GLU A 64 8.565 1.169 8.793 1.00 55.45 C ATOM 657 C GLU A 64 9.380 2.015 7.779 1.00 1.31 C ATOM 658 O GLU A 64 10.351 2.681 8.149 1.00 60.43 O ATOM 659 CB GLU A 64 9.079 -0.307 8.884 1.00 12.11 C ATOM 660 CG GLU A 64 10.502 -0.536 9.463 1.00 31.53 C ATOM 661 CD GLU A 64 11.638 -0.264 8.459 1.00 71.23 C ATOM 662 OE1 GLU A 64 11.646 -0.899 7.383 1.00 72.43 O ATOM 663 OE2 GLU A 64 12.524 0.571 8.740 1.00 63.11 O ATOM 0 H GLU A 64 6.794 0.216 8.176 1.00 31.43 H new ATOM 0 HA GLU A 64 8.694 1.640 9.768 1.00 55.45 H new ATOM 0 HB2 GLU A 64 8.373 -0.872 9.493 1.00 12.11 H new ATOM 0 HB3 GLU A 64 9.050 -0.736 7.882 1.00 12.11 H new ATOM 0 HG2 GLU A 64 10.637 0.108 10.332 1.00 31.53 H new ATOM 0 HG3 GLU A 64 10.579 -1.565 9.813 1.00 31.53 H new ATOM 670 N LYS A 65 8.955 1.991 6.504 1.00 73.02 N ATOM 671 CA LYS A 65 9.545 2.817 5.425 1.00 4.02 C ATOM 672 C LYS A 65 9.012 4.257 5.480 1.00 34.00 C ATOM 673 O LYS A 65 9.595 5.157 4.861 1.00 4.45 O ATOM 674 CB LYS A 65 9.231 2.205 4.031 1.00 11.44 C ATOM 675 CG LYS A 65 9.829 0.802 3.790 1.00 35.21 C ATOM 676 CD LYS A 65 9.359 0.197 2.449 1.00 1.12 C ATOM 677 CE LYS A 65 9.773 -1.272 2.281 1.00 60.42 C ATOM 678 NZ LYS A 65 11.243 -1.468 2.366 1.00 1.41 N ATOM 0 H LYS A 65 8.189 1.397 6.187 1.00 73.02 H new ATOM 0 HA LYS A 65 10.624 2.833 5.576 1.00 4.02 H new ATOM 0 HB2 LYS A 65 8.149 2.149 3.910 1.00 11.44 H new ATOM 0 HB3 LYS A 65 9.604 2.881 3.261 1.00 11.44 H new ATOM 0 HG2 LYS A 65 10.917 0.865 3.798 1.00 35.21 H new ATOM 0 HG3 LYS A 65 9.542 0.140 4.607 1.00 35.21 H new ATOM 0 HD2 LYS A 65 8.274 0.274 2.382 1.00 1.12 H new ATOM 0 HD3 LYS A 65 9.772 0.782 1.627 1.00 1.12 H new ATOM 0 HE2 LYS A 65 9.286 -1.872 3.049 1.00 60.42 H new ATOM 0 HE3 LYS A 65 9.417 -1.637 1.318 1.00 60.42 H new ATOM 0 HZ1 LYS A 65 11.470 -2.468 2.195 1.00 1.41 H new ATOM 0 HZ2 LYS A 65 11.714 -0.879 1.650 1.00 1.41 H new ATOM 0 HZ3 LYS A 65 11.576 -1.194 3.313 1.00 1.41 H new ATOM 692 N GLY A 66 7.911 4.471 6.230 1.00 42.32 N ATOM 693 CA GLY A 66 7.257 5.769 6.292 1.00 32.22 C ATOM 694 C GLY A 66 6.327 5.990 5.119 1.00 55.51 C ATOM 695 O GLY A 66 6.581 6.853 4.292 1.00 73.54 O ATOM 0 H GLY A 66 7.465 3.751 6.798 1.00 42.32 H new ATOM 0 HA2 GLY A 66 6.693 5.847 7.222 1.00 32.22 H new ATOM 0 HA3 GLY A 66 8.012 6.555 6.310 1.00 32.22 H new ATOM 699 N ALA A 67 5.303 5.133 4.998 1.00 61.35 N ATOM 700 CA ALA A 67 4.224 5.271 3.993 1.00 72.41 C ATOM 701 C ALA A 67 2.876 5.447 4.698 1.00 55.22 C ATOM 702 O ALA A 67 2.665 4.902 5.789 1.00 70.50 O ATOM 703 CB ALA A 67 4.173 4.045 3.064 1.00 15.01 C ATOM 0 H ALA A 67 5.194 4.315 5.598 1.00 61.35 H new ATOM 0 HA ALA A 67 4.434 6.151 3.385 1.00 72.41 H new ATOM 0 HB1 ALA A 67 3.372 4.173 2.336 1.00 15.01 H new ATOM 0 HB2 ALA A 67 5.125 3.944 2.542 1.00 15.01 H new ATOM 0 HB3 ALA A 67 3.986 3.148 3.655 1.00 15.01 H new ATOM 709 N ASP A 68 1.966 6.200 4.060 1.00 61.51 N ATOM 710 CA ASP A 68 0.607 6.430 4.581 1.00 10.44 C ATOM 711 C ASP A 68 -0.341 5.332 4.076 1.00 70.51 C ATOM 712 O ASP A 68 -1.036 4.684 4.866 1.00 44.21 O ATOM 713 CB ASP A 68 0.086 7.840 4.169 1.00 30.45 C ATOM 714 CG ASP A 68 0.820 8.988 4.889 1.00 13.32 C ATOM 715 OD1 ASP A 68 0.676 9.105 6.122 1.00 53.23 O ATOM 716 OD2 ASP A 68 1.546 9.780 4.243 1.00 63.12 O ATOM 0 H ASP A 68 2.150 6.666 3.171 1.00 61.51 H new ATOM 0 HA ASP A 68 0.641 6.391 5.670 1.00 10.44 H new ATOM 0 HB2 ASP A 68 0.200 7.963 3.092 1.00 30.45 H new ATOM 0 HB3 ASP A 68 -0.980 7.905 4.386 1.00 30.45 H new ATOM 721 N VAL A 69 -0.340 5.101 2.750 1.00 24.41 N ATOM 722 CA VAL A 69 -1.320 4.197 2.097 1.00 13.53 C ATOM 723 C VAL A 69 -0.614 3.013 1.413 1.00 73.33 C ATOM 724 O VAL A 69 0.370 3.193 0.698 1.00 71.22 O ATOM 725 CB VAL A 69 -2.202 4.980 1.048 1.00 64.54 C ATOM 726 CG1 VAL A 69 -3.247 4.060 0.373 1.00 20.13 C ATOM 727 CG2 VAL A 69 -2.892 6.189 1.711 1.00 23.00 C ATOM 0 H VAL A 69 0.327 5.525 2.105 1.00 24.41 H new ATOM 0 HA VAL A 69 -1.973 3.806 2.877 1.00 13.53 H new ATOM 0 HB VAL A 69 -1.533 5.343 0.268 1.00 64.54 H new ATOM 0 HG11 VAL A 69 -3.833 4.638 -0.342 1.00 20.13 H new ATOM 0 HG12 VAL A 69 -2.736 3.250 -0.148 1.00 20.13 H new ATOM 0 HG13 VAL A 69 -3.909 3.643 1.132 1.00 20.13 H new ATOM 0 HG21 VAL A 69 -3.495 6.715 0.971 1.00 23.00 H new ATOM 0 HG22 VAL A 69 -3.533 5.843 2.521 1.00 23.00 H new ATOM 0 HG23 VAL A 69 -2.136 6.865 2.110 1.00 23.00 H new ATOM 737 N VAL A 70 -1.147 1.800 1.652 1.00 14.11 N ATOM 738 CA VAL A 70 -0.660 0.546 1.055 1.00 21.22 C ATOM 739 C VAL A 70 -1.803 -0.053 0.208 1.00 42.02 C ATOM 740 O VAL A 70 -2.776 -0.573 0.750 1.00 45.04 O ATOM 741 CB VAL A 70 -0.218 -0.482 2.178 1.00 72.43 C ATOM 742 CG1 VAL A 70 0.571 -1.672 1.587 1.00 23.22 C ATOM 743 CG2 VAL A 70 0.582 0.210 3.301 1.00 62.23 C ATOM 0 H VAL A 70 -1.942 1.664 2.276 1.00 14.11 H new ATOM 0 HA VAL A 70 0.212 0.749 0.433 1.00 21.22 H new ATOM 0 HB VAL A 70 -1.132 -0.880 2.620 1.00 72.43 H new ATOM 0 HG11 VAL A 70 0.856 -2.354 2.388 1.00 23.22 H new ATOM 0 HG12 VAL A 70 -0.053 -2.200 0.866 1.00 23.22 H new ATOM 0 HG13 VAL A 70 1.468 -1.303 1.089 1.00 23.22 H new ATOM 0 HG21 VAL A 70 0.867 -0.527 4.052 1.00 62.23 H new ATOM 0 HG22 VAL A 70 1.479 0.666 2.881 1.00 62.23 H new ATOM 0 HG23 VAL A 70 -0.034 0.981 3.765 1.00 62.23 H new ATOM 753 N VAL A 71 -1.676 0.028 -1.118 1.00 1.41 N ATOM 754 CA VAL A 71 -2.739 -0.348 -2.068 1.00 41.15 C ATOM 755 C VAL A 71 -2.458 -1.720 -2.676 1.00 1.23 C ATOM 756 O VAL A 71 -1.525 -1.857 -3.472 1.00 42.24 O ATOM 757 CB VAL A 71 -2.873 0.736 -3.202 1.00 3.35 C ATOM 758 CG1 VAL A 71 -3.869 0.317 -4.314 1.00 41.01 C ATOM 759 CG2 VAL A 71 -3.275 2.091 -2.588 1.00 45.15 C ATOM 0 H VAL A 71 -0.825 0.359 -1.573 1.00 1.41 H new ATOM 0 HA VAL A 71 -3.682 -0.400 -1.523 1.00 41.15 H new ATOM 0 HB VAL A 71 -1.898 0.831 -3.680 1.00 3.35 H new ATOM 0 HG11 VAL A 71 -3.922 1.101 -5.069 1.00 41.01 H new ATOM 0 HG12 VAL A 71 -3.529 -0.610 -4.776 1.00 41.01 H new ATOM 0 HG13 VAL A 71 -4.857 0.165 -3.879 1.00 41.01 H new ATOM 0 HG21 VAL A 71 -3.366 2.836 -3.378 1.00 45.15 H new ATOM 0 HG22 VAL A 71 -4.231 1.988 -2.074 1.00 45.15 H new ATOM 0 HG23 VAL A 71 -2.513 2.408 -1.876 1.00 45.15 H new ATOM 769 N LEU A 72 -3.287 -2.717 -2.309 1.00 3.02 N ATOM 770 CA LEU A 72 -3.154 -4.096 -2.806 1.00 64.24 C ATOM 771 C LEU A 72 -3.367 -4.156 -4.332 1.00 71.21 C ATOM 772 O LEU A 72 -4.506 -4.172 -4.820 1.00 31.13 O ATOM 773 CB LEU A 72 -4.132 -5.060 -2.081 1.00 73.13 C ATOM 774 CG LEU A 72 -3.890 -5.271 -0.553 1.00 24.23 C ATOM 775 CD1 LEU A 72 -4.943 -6.232 0.041 1.00 61.44 C ATOM 776 CD2 LEU A 72 -2.450 -5.770 -0.258 1.00 1.12 C ATOM 0 H LEU A 72 -4.065 -2.587 -1.662 1.00 3.02 H new ATOM 0 HA LEU A 72 -2.138 -4.424 -2.587 1.00 64.24 H new ATOM 0 HB2 LEU A 72 -5.146 -4.685 -2.218 1.00 73.13 H new ATOM 0 HB3 LEU A 72 -4.082 -6.032 -2.573 1.00 73.13 H new ATOM 0 HG LEU A 72 -3.999 -4.301 -0.068 1.00 24.23 H new ATOM 0 HD11 LEU A 72 -4.755 -6.364 1.106 1.00 61.44 H new ATOM 0 HD12 LEU A 72 -5.939 -5.814 -0.102 1.00 61.44 H new ATOM 0 HD13 LEU A 72 -4.879 -7.197 -0.461 1.00 61.44 H new ATOM 0 HD21 LEU A 72 -2.324 -5.904 0.816 1.00 1.12 H new ATOM 0 HD22 LEU A 72 -2.284 -6.721 -0.764 1.00 1.12 H new ATOM 0 HD23 LEU A 72 -1.729 -5.036 -0.619 1.00 1.12 H new ATOM 788 N THR A 73 -2.247 -4.155 -5.066 1.00 11.42 N ATOM 789 CA THR A 73 -2.230 -4.326 -6.525 1.00 62.13 C ATOM 790 C THR A 73 -2.197 -5.824 -6.896 1.00 61.41 C ATOM 791 O THR A 73 -2.208 -6.184 -8.073 1.00 60.03 O ATOM 792 CB THR A 73 -1.024 -3.559 -7.156 1.00 5.33 C ATOM 793 OG1 THR A 73 -1.087 -3.623 -8.591 1.00 0.23 O ATOM 794 CG2 THR A 73 0.342 -4.073 -6.665 1.00 35.32 C ATOM 0 H THR A 73 -1.319 -4.034 -4.661 1.00 11.42 H new ATOM 0 HA THR A 73 -3.146 -3.900 -6.934 1.00 62.13 H new ATOM 0 HB THR A 73 -1.109 -2.523 -6.828 1.00 5.33 H new ATOM 0 HG1 THR A 73 -1.487 -4.475 -8.863 1.00 0.23 H new ATOM 0 HG21 THR A 73 1.138 -3.500 -7.140 1.00 35.32 H new ATOM 0 HG22 THR A 73 0.407 -3.957 -5.583 1.00 35.32 H new ATOM 0 HG23 THR A 73 0.449 -5.126 -6.924 1.00 35.32 H new ATOM 939 N GLY A 83 1.019 -11.714 -3.169 1.00 42.25 N ATOM 940 CA GLY A 83 0.978 -10.657 -2.162 1.00 4.04 C ATOM 941 C GLY A 83 1.799 -9.474 -2.641 1.00 74.12 C ATOM 942 O GLY A 83 3.029 -9.532 -2.628 1.00 62.43 O ATOM 0 HA2 GLY A 83 -0.052 -10.350 -1.982 1.00 4.04 H new ATOM 0 HA3 GLY A 83 1.370 -11.026 -1.215 1.00 4.04 H new ATOM 946 N THR A 84 1.124 -8.424 -3.139 1.00 2.21 N ATOM 947 CA THR A 84 1.782 -7.246 -3.734 1.00 11.55 C ATOM 948 C THR A 84 0.941 -5.988 -3.439 1.00 24.21 C ATOM 949 O THR A 84 -0.301 -6.058 -3.424 1.00 72.04 O ATOM 950 CB THR A 84 1.952 -7.410 -5.298 1.00 51.44 C ATOM 951 OG1 THR A 84 2.284 -8.770 -5.621 1.00 53.22 O ATOM 952 CG2 THR A 84 3.052 -6.482 -5.861 1.00 11.32 C ATOM 0 H THR A 84 0.106 -8.367 -3.141 1.00 2.21 H new ATOM 0 HA THR A 84 2.774 -7.149 -3.292 1.00 11.55 H new ATOM 0 HB THR A 84 1.001 -7.134 -5.753 1.00 51.44 H new ATOM 0 HG1 THR A 84 2.385 -8.860 -6.592 1.00 53.22 H new ATOM 0 HG21 THR A 84 3.135 -6.628 -6.938 1.00 11.32 H new ATOM 0 HG22 THR A 84 2.793 -5.444 -5.654 1.00 11.32 H new ATOM 0 HG23 THR A 84 4.005 -6.719 -5.389 1.00 11.32 H new ATOM 960 N ALA A 85 1.618 -4.844 -3.226 1.00 21.12 N ATOM 961 CA ALA A 85 0.968 -3.569 -2.904 1.00 72.24 C ATOM 962 C ALA A 85 1.861 -2.375 -3.273 1.00 2.34 C ATOM 963 O ALA A 85 3.060 -2.388 -2.998 1.00 65.04 O ATOM 964 CB ALA A 85 0.604 -3.519 -1.419 1.00 63.13 C ATOM 0 H ALA A 85 2.635 -4.783 -3.274 1.00 21.12 H new ATOM 0 HA ALA A 85 0.056 -3.500 -3.497 1.00 72.24 H new ATOM 0 HB1 ALA A 85 0.122 -2.567 -1.194 1.00 63.13 H new ATOM 0 HB2 ALA A 85 -0.079 -4.336 -1.184 1.00 63.13 H new ATOM 0 HB3 ALA A 85 1.509 -3.618 -0.819 1.00 63.13 H new ATOM 970 N ASP A 86 1.256 -1.355 -3.904 1.00 43.14 N ATOM 971 CA ASP A 86 1.921 -0.072 -4.195 1.00 61.23 C ATOM 972 C ASP A 86 1.858 0.812 -2.939 1.00 33.42 C ATOM 973 O ASP A 86 0.778 0.993 -2.373 1.00 62.14 O ATOM 974 CB ASP A 86 1.225 0.677 -5.364 1.00 24.13 C ATOM 975 CG ASP A 86 0.993 -0.161 -6.627 1.00 62.35 C ATOM 976 OD1 ASP A 86 1.977 -0.634 -7.236 1.00 41.31 O ATOM 977 OD2 ASP A 86 -0.177 -0.338 -7.028 1.00 25.31 O ATOM 0 H ASP A 86 0.290 -1.396 -4.228 1.00 43.14 H new ATOM 0 HA ASP A 86 2.952 -0.277 -4.482 1.00 61.23 H new ATOM 0 HB2 ASP A 86 0.263 1.052 -5.014 1.00 24.13 H new ATOM 0 HB3 ASP A 86 1.828 1.546 -5.629 1.00 24.13 H new ATOM 982 N ILE A 87 2.992 1.376 -2.515 1.00 33.42 N ATOM 983 CA ILE A 87 3.048 2.228 -1.308 1.00 21.13 C ATOM 984 C ILE A 87 3.116 3.723 -1.679 1.00 11.42 C ATOM 985 O ILE A 87 3.831 4.134 -2.616 1.00 14.21 O ATOM 986 CB ILE A 87 4.224 1.812 -0.352 1.00 34.05 C ATOM 987 CG1 ILE A 87 5.599 1.750 -1.099 1.00 54.33 C ATOM 988 CG2 ILE A 87 3.897 0.458 0.309 1.00 75.54 C ATOM 989 CD1 ILE A 87 6.807 1.477 -0.209 1.00 62.35 C ATOM 0 H ILE A 87 3.890 1.262 -2.986 1.00 33.42 H new ATOM 0 HA ILE A 87 2.121 2.070 -0.757 1.00 21.13 H new ATOM 0 HB ILE A 87 4.321 2.578 0.418 1.00 34.05 H new ATOM 0 HG12 ILE A 87 5.546 0.973 -1.861 1.00 54.33 H new ATOM 0 HG13 ILE A 87 5.756 2.696 -1.618 1.00 54.33 H new ATOM 0 HG21 ILE A 87 4.713 0.170 0.972 1.00 75.54 H new ATOM 0 HG22 ILE A 87 2.976 0.547 0.885 1.00 75.54 H new ATOM 0 HG23 ILE A 87 3.770 -0.302 -0.462 1.00 75.54 H new ATOM 0 HD11 ILE A 87 7.710 1.453 -0.819 1.00 62.35 H new ATOM 0 HD12 ILE A 87 6.894 2.266 0.538 1.00 62.35 H new ATOM 0 HD13 ILE A 87 6.681 0.517 0.291 1.00 62.35 H new ATOM 1001 N TYR A 88 2.345 4.525 -0.926 1.00 72.21 N ATOM 1002 CA TYR A 88 2.096 5.942 -1.210 1.00 62.34 C ATOM 1003 C TYR A 88 2.255 6.784 0.058 1.00 73.43 C ATOM 1004 O TYR A 88 1.960 6.334 1.177 1.00 65.42 O ATOM 1005 CB TYR A 88 0.658 6.156 -1.765 1.00 41.22 C ATOM 1006 CG TYR A 88 0.365 5.418 -3.079 1.00 21.23 C ATOM 1007 CD1 TYR A 88 0.638 6.000 -4.319 1.00 13.22 C ATOM 1008 CD2 TYR A 88 -0.208 4.148 -3.075 1.00 50.12 C ATOM 1009 CE1 TYR A 88 0.359 5.337 -5.500 1.00 23.15 C ATOM 1010 CE2 TYR A 88 -0.482 3.488 -4.251 1.00 20.31 C ATOM 1011 CZ TYR A 88 -0.206 4.083 -5.460 1.00 21.41 C ATOM 1012 OH TYR A 88 -0.497 3.417 -6.631 1.00 74.03 O ATOM 0 H TYR A 88 1.869 4.196 -0.086 1.00 72.21 H new ATOM 0 HA TYR A 88 2.826 6.255 -1.957 1.00 62.34 H new ATOM 0 HB2 TYR A 88 -0.060 5.830 -1.012 1.00 41.22 H new ATOM 0 HB3 TYR A 88 0.497 7.223 -1.919 1.00 41.22 H new ATOM 0 HD1 TYR A 88 1.075 6.987 -4.356 1.00 13.22 H new ATOM 0 HD2 TYR A 88 -0.441 3.674 -2.133 1.00 50.12 H new ATOM 0 HE1 TYR A 88 0.583 5.801 -6.449 1.00 23.15 H new ATOM 0 HE2 TYR A 88 -0.915 2.499 -4.225 1.00 20.31 H new ATOM 0 HH TYR A 88 -0.890 2.544 -6.422 1.00 74.03 H new ATOM 1022 N LYS A 89 2.693 8.023 -0.163 1.00 4.15 N ATOM 1023 CA LYS A 89 2.743 9.089 0.839 1.00 34.23 C ATOM 1024 C LYS A 89 1.735 10.168 0.456 1.00 51.31 C ATOM 1025 O LYS A 89 1.614 10.496 -0.723 1.00 53.05 O ATOM 1026 CB LYS A 89 4.179 9.696 0.894 1.00 23.33 C ATOM 1027 CG LYS A 89 5.141 8.969 1.848 1.00 34.34 C ATOM 1028 CD LYS A 89 4.741 9.117 3.342 1.00 11.33 C ATOM 1029 CE LYS A 89 4.940 10.538 3.918 1.00 54.12 C ATOM 1030 NZ LYS A 89 3.955 11.526 3.397 1.00 74.01 N ATOM 0 H LYS A 89 3.035 8.323 -1.076 1.00 4.15 H new ATOM 0 HA LYS A 89 2.497 8.687 1.822 1.00 34.23 H new ATOM 0 HB2 LYS A 89 4.604 9.684 -0.110 1.00 23.33 H new ATOM 0 HB3 LYS A 89 4.107 10.741 1.197 1.00 23.33 H new ATOM 0 HG2 LYS A 89 5.171 7.911 1.589 1.00 34.34 H new ATOM 0 HG3 LYS A 89 6.149 9.360 1.707 1.00 34.34 H new ATOM 0 HD2 LYS A 89 3.694 8.836 3.455 1.00 11.33 H new ATOM 0 HD3 LYS A 89 5.326 8.413 3.934 1.00 11.33 H new ATOM 0 HE2 LYS A 89 4.863 10.497 5.004 1.00 54.12 H new ATOM 0 HE3 LYS A 89 5.948 10.881 3.683 1.00 54.12 H new ATOM 0 HZ1 LYS A 89 3.692 12.187 4.156 1.00 74.01 H new ATOM 0 HZ2 LYS A 89 4.378 12.055 2.608 1.00 74.01 H new ATOM 0 HZ3 LYS A 89 3.106 11.027 3.063 1.00 74.01 H new ATOM 1044 N LYS A 90 1.013 10.716 1.444 1.00 22.52 N ATOM 1045 CA LYS A 90 0.100 11.835 1.201 1.00 53.33 C ATOM 1046 C LYS A 90 0.922 13.112 0.992 1.00 62.11 C ATOM 1047 O LYS A 90 1.749 13.467 1.851 1.00 65.00 O ATOM 1048 CB LYS A 90 -0.936 12.021 2.354 1.00 74.35 C ATOM 1049 CG LYS A 90 -2.198 12.799 1.893 1.00 60.44 C ATOM 1050 CD LYS A 90 -3.222 13.104 3.009 1.00 42.52 C ATOM 1051 CE LYS A 90 -4.470 13.822 2.437 1.00 24.30 C ATOM 1052 NZ LYS A 90 -5.417 14.259 3.487 1.00 71.23 N ATOM 0 H LYS A 90 1.045 10.402 2.414 1.00 22.52 H new ATOM 0 HA LYS A 90 -0.479 11.615 0.304 1.00 53.33 H new ATOM 0 HB2 LYS A 90 -1.233 11.043 2.733 1.00 74.35 H new ATOM 0 HB3 LYS A 90 -0.465 12.554 3.180 1.00 74.35 H new ATOM 0 HG2 LYS A 90 -1.882 13.740 1.444 1.00 60.44 H new ATOM 0 HG3 LYS A 90 -2.695 12.224 1.112 1.00 60.44 H new ATOM 0 HD2 LYS A 90 -3.523 12.176 3.495 1.00 42.52 H new ATOM 0 HD3 LYS A 90 -2.758 13.728 3.773 1.00 42.52 H new ATOM 0 HE2 LYS A 90 -4.151 14.690 1.860 1.00 24.30 H new ATOM 0 HE3 LYS A 90 -4.984 13.152 1.748 1.00 24.30 H new ATOM 0 HZ1 LYS A 90 -6.231 14.732 3.045 1.00 71.23 H new ATOM 0 HZ2 LYS A 90 -5.747 13.431 4.023 1.00 71.23 H new ATOM 0 HZ3 LYS A 90 -4.940 14.921 4.131 1.00 71.23 H new ATOM 1066 N LYS A 91 0.701 13.760 -0.160 1.00 24.52 N ATOM 1067 CA LYS A 91 1.367 15.012 -0.528 1.00 72.30 C ATOM 1068 C LYS A 91 0.863 16.139 0.373 1.00 33.14 C ATOM 1069 O LYS A 91 -0.351 16.246 0.583 1.00 55.13 O ATOM 1070 CB LYS A 91 1.091 15.340 -2.016 1.00 52.54 C ATOM 1071 CG LYS A 91 1.582 14.267 -3.007 1.00 65.20 C ATOM 1072 CD LYS A 91 1.220 14.559 -4.492 1.00 43.31 C ATOM 1073 CE LYS A 91 2.014 15.730 -5.120 1.00 53.44 C ATOM 1074 NZ LYS A 91 1.549 17.066 -4.653 1.00 1.04 N ATOM 0 H LYS A 91 0.048 13.424 -0.868 1.00 24.52 H new ATOM 0 HA LYS A 91 2.443 14.906 -0.394 1.00 72.30 H new ATOM 0 HB2 LYS A 91 0.018 15.479 -2.152 1.00 52.54 H new ATOM 0 HB3 LYS A 91 1.569 16.289 -2.261 1.00 52.54 H new ATOM 0 HG2 LYS A 91 2.665 14.176 -2.920 1.00 65.20 H new ATOM 0 HG3 LYS A 91 1.157 13.304 -2.723 1.00 65.20 H new ATOM 0 HD2 LYS A 91 1.395 13.659 -5.081 1.00 43.31 H new ATOM 0 HD3 LYS A 91 0.155 14.780 -4.558 1.00 43.31 H new ATOM 0 HE2 LYS A 91 3.071 15.615 -4.880 1.00 53.44 H new ATOM 0 HE3 LYS A 91 1.927 15.680 -6.205 1.00 53.44 H new ATOM 0 HZ1 LYS A 91 1.466 17.709 -5.466 1.00 1.04 H new ATOM 0 HZ2 LYS A 91 0.622 16.969 -4.192 1.00 1.04 H new ATOM 0 HZ3 LYS A 91 2.234 17.454 -3.974 1.00 1.04 H new