USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=23 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+ -179:sc= 0.00249 (180deg=-0.00389) USER MOD Set 1.2: A 73 THR OG1 : rot 180:sc= 0.00152 USER MOD Set 2.1: A 46 THR OG1 : rot 50:sc= 0.45 USER MOD Set 2.2: A 61 LYS NZ :NH3+ -149:sc= 0.69 (180deg=0.32) USER MOD Set 3.1: A 44 SER OG : rot 180:sc= 0.222 USER MOD Set 3.2: A 84 THR OG1 : rot -89:sc= 0.233 USER MOD Set 4.1: A 39 LYS NZ :NH3+ 134:sc= 0.947 (180deg=-0.00467) USER MOD Set 4.2: A 42 THR OG1 : rot -98:sc= 1.81 USER MOD Single : A 25 MET CE :methyl 149:sc= -1.65 (180deg=-2.82!) 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+ 170:sc= -0.0134 (180deg=-0.145) 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 45 THR OG1 : rot 95:sc= 0.163 USER MOD Single : A 49 MET CE :methyl -148:sc= -1.1 (180deg=-2.23) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 166:sc= 0.413 (180deg=0.324) USER MOD Single : A 65 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0135) USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ -168:sc= -0.015 (180deg=-0.188) USER MOD Single : A 90 LYS NZ :NH3+ 138:sc= 0.0707 (180deg=-0.0841) USER MOD Single : A 91 LYS NZ :NH3+ -141:sc= -0.589 (180deg=-2.46!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.411 3.143 7.824 1.00 71.32 N ATOM 2 CA ALA A 22 0.363 2.363 6.571 1.00 33.24 C ATOM 3 C ALA A 22 -1.051 1.783 6.380 1.00 42.31 C ATOM 4 O ALA A 22 -1.377 0.722 6.924 1.00 13.30 O ATOM 5 CB ALA A 22 1.447 1.272 6.583 1.00 71.11 C ATOM 0 HA ALA A 22 0.573 3.011 5.720 1.00 33.24 H new ATOM 0 HB1 ALA A 22 1.402 0.704 5.654 1.00 71.11 H new ATOM 0 HB2 ALA A 22 2.429 1.736 6.677 1.00 71.11 H new ATOM 0 HB3 ALA A 22 1.280 0.602 7.427 1.00 71.11 H new ATOM 13 N GLU A 23 -1.898 2.521 5.632 1.00 72.31 N ATOM 14 CA GLU A 23 -3.336 2.227 5.480 1.00 61.54 C ATOM 15 C GLU A 23 -3.545 1.402 4.208 1.00 31.42 C ATOM 16 O GLU A 23 -3.216 1.873 3.118 1.00 42.25 O ATOM 17 CB GLU A 23 -4.175 3.546 5.402 1.00 44.43 C ATOM 18 CG GLU A 23 -3.712 4.685 6.338 1.00 24.20 C ATOM 19 CD GLU A 23 -3.606 4.293 7.824 1.00 2.50 C ATOM 20 OE1 GLU A 23 -4.648 4.200 8.503 1.00 41.34 O ATOM 21 OE2 GLU A 23 -2.470 4.088 8.326 1.00 2.02 O ATOM 0 H GLU A 23 -1.598 3.346 5.112 1.00 72.31 H new ATOM 0 HA GLU A 23 -3.674 1.664 6.350 1.00 61.54 H new ATOM 0 HB2 GLU A 23 -4.151 3.911 4.375 1.00 44.43 H new ATOM 0 HB3 GLU A 23 -5.214 3.309 5.632 1.00 44.43 H new ATOM 0 HG2 GLU A 23 -2.739 5.042 6.000 1.00 24.20 H new ATOM 0 HG3 GLU A 23 -4.408 5.519 6.245 1.00 24.20 H new ATOM 28 N ILE A 24 -4.091 0.188 4.338 1.00 73.12 N ATOM 29 CA ILE A 24 -4.275 -0.712 3.183 1.00 44.12 C ATOM 30 C ILE A 24 -5.560 -0.341 2.418 1.00 3.14 C ATOM 31 O ILE A 24 -6.672 -0.482 2.945 1.00 10.31 O ATOM 32 CB ILE A 24 -4.335 -2.233 3.587 1.00 63.12 C ATOM 33 CG1 ILE A 24 -3.112 -2.642 4.455 1.00 11.50 C ATOM 34 CG2 ILE A 24 -4.420 -3.139 2.329 1.00 35.53 C ATOM 35 CD1 ILE A 24 -1.767 -2.583 3.744 1.00 53.52 C ATOM 0 H ILE A 24 -4.414 -0.197 5.226 1.00 73.12 H new ATOM 0 HA ILE A 24 -3.400 -0.577 2.547 1.00 44.12 H new ATOM 0 HB ILE A 24 -5.237 -2.373 4.183 1.00 63.12 H new ATOM 0 HG12 ILE A 24 -3.072 -1.992 5.329 1.00 11.50 H new ATOM 0 HG13 ILE A 24 -3.268 -3.657 4.820 1.00 11.50 H new ATOM 0 HG21 ILE A 24 -4.460 -4.184 2.635 1.00 35.53 H new ATOM 0 HG22 ILE A 24 -5.318 -2.892 1.763 1.00 35.53 H new ATOM 0 HG23 ILE A 24 -3.541 -2.978 1.704 1.00 35.53 H new ATOM 0 HD11 ILE A 24 -0.978 -2.886 4.432 1.00 53.52 H new ATOM 0 HD12 ILE A 24 -1.779 -3.256 2.887 1.00 53.52 H new ATOM 0 HD13 ILE A 24 -1.580 -1.565 3.403 1.00 53.52 H new ATOM 47 N MET A 25 -5.388 0.165 1.190 1.00 62.15 N ATOM 48 CA MET A 25 -6.489 0.357 0.224 1.00 21.23 C ATOM 49 C MET A 25 -6.255 -0.560 -0.985 1.00 73.24 C ATOM 50 O MET A 25 -5.210 -1.196 -1.093 1.00 63.01 O ATOM 51 CB MET A 25 -6.620 1.844 -0.230 1.00 3.10 C ATOM 52 CG MET A 25 -7.033 2.824 0.881 1.00 32.20 C ATOM 53 SD MET A 25 -7.649 4.409 0.248 1.00 3.03 S ATOM 54 CE MET A 25 -6.286 4.996 -0.758 1.00 63.50 C ATOM 0 H MET A 25 -4.478 0.456 0.832 1.00 62.15 H new ATOM 0 HA MET A 25 -7.427 0.097 0.714 1.00 21.23 H new ATOM 0 HB2 MET A 25 -5.665 2.168 -0.644 1.00 3.10 H new ATOM 0 HB3 MET A 25 -7.352 1.900 -1.035 1.00 3.10 H new ATOM 0 HG2 MET A 25 -7.805 2.361 1.495 1.00 32.20 H new ATOM 0 HG3 MET A 25 -6.177 3.008 1.530 1.00 32.20 H new ATOM 0 HE1 MET A 25 -6.674 5.591 -1.585 1.00 63.50 H new ATOM 0 HE2 MET A 25 -5.622 5.610 -0.149 1.00 63.50 H new ATOM 0 HE3 MET A 25 -5.732 4.144 -1.152 1.00 63.50 H new ATOM 64 N LYS A 26 -7.259 -0.667 -1.853 1.00 3.32 N ATOM 65 CA LYS A 26 -7.162 -1.382 -3.143 1.00 0.01 C ATOM 66 C LYS A 26 -7.197 -0.352 -4.278 1.00 2.34 C ATOM 67 O LYS A 26 -7.630 0.781 -4.053 1.00 63.21 O ATOM 68 CB LYS A 26 -8.332 -2.381 -3.265 1.00 71.30 C ATOM 69 CG LYS A 26 -8.353 -3.468 -2.163 1.00 74.22 C ATOM 70 CD LYS A 26 -9.676 -4.266 -2.141 1.00 21.22 C ATOM 71 CE LYS A 26 -9.940 -5.060 -3.433 1.00 71.45 C ATOM 72 NZ LYS A 26 -11.362 -5.496 -3.516 1.00 60.34 N ATOM 0 H LYS A 26 -8.178 -0.258 -1.687 1.00 3.32 H new ATOM 0 HA LYS A 26 -6.229 -1.942 -3.202 1.00 0.01 H new ATOM 0 HB2 LYS A 26 -9.271 -1.829 -3.234 1.00 71.30 H new ATOM 0 HB3 LYS A 26 -8.280 -2.867 -4.239 1.00 71.30 H new ATOM 0 HG2 LYS A 26 -7.521 -4.155 -2.319 1.00 74.22 H new ATOM 0 HG3 LYS A 26 -8.200 -2.998 -1.191 1.00 74.22 H new ATOM 0 HD2 LYS A 26 -9.660 -4.956 -1.298 1.00 21.22 H new ATOM 0 HD3 LYS A 26 -10.503 -3.577 -1.973 1.00 21.22 H new ATOM 0 HE2 LYS A 26 -9.695 -4.444 -4.298 1.00 71.45 H new ATOM 0 HE3 LYS A 26 -9.287 -5.932 -3.467 1.00 71.45 H new ATOM 0 HZ1 LYS A 26 -11.511 -6.029 -4.397 1.00 60.34 H new ATOM 0 HZ2 LYS A 26 -11.587 -6.103 -2.702 1.00 60.34 H new ATOM 0 HZ3 LYS A 26 -11.982 -4.661 -3.507 1.00 60.34 H new ATOM 86 N LYS A 27 -6.743 -0.753 -5.487 1.00 63.42 N ATOM 87 CA LYS A 27 -6.610 0.152 -6.660 1.00 32.34 C ATOM 88 C LYS A 27 -7.923 0.864 -7.027 1.00 64.23 C ATOM 89 O LYS A 27 -7.918 2.071 -7.284 1.00 14.41 O ATOM 90 CB LYS A 27 -6.037 -0.621 -7.887 1.00 33.54 C ATOM 91 CG LYS A 27 -4.504 -0.807 -7.863 1.00 63.33 C ATOM 92 CD LYS A 27 -3.761 0.541 -8.032 1.00 23.43 C ATOM 93 CE LYS A 27 -2.241 0.401 -7.901 1.00 53.00 C ATOM 94 NZ LYS A 27 -1.644 -0.466 -8.952 1.00 1.24 N ATOM 0 H LYS A 27 -6.457 -1.713 -5.681 1.00 63.42 H new ATOM 0 HA LYS A 27 -5.908 0.934 -6.371 1.00 32.34 H new ATOM 0 HB2 LYS A 27 -6.509 -1.602 -7.936 1.00 33.54 H new ATOM 0 HB3 LYS A 27 -6.312 -0.089 -8.798 1.00 33.54 H new ATOM 0 HG2 LYS A 27 -4.208 -1.270 -6.922 1.00 63.33 H new ATOM 0 HG3 LYS A 27 -4.208 -1.488 -8.660 1.00 63.33 H new ATOM 0 HD2 LYS A 27 -4.000 0.962 -9.008 1.00 23.43 H new ATOM 0 HD3 LYS A 27 -4.122 1.246 -7.284 1.00 23.43 H new ATOM 0 HE2 LYS A 27 -1.785 1.390 -7.951 1.00 53.00 H new ATOM 0 HE3 LYS A 27 -2.003 -0.010 -6.920 1.00 53.00 H new ATOM 0 HZ1 LYS A 27 -0.617 -0.537 -8.802 1.00 1.24 H new ATOM 0 HZ2 LYS A 27 -2.067 -1.415 -8.901 1.00 1.24 H new ATOM 0 HZ3 LYS A 27 -1.829 -0.054 -9.889 1.00 1.24 H new ATOM 108 N THR A 28 -9.039 0.120 -7.008 1.00 3.53 N ATOM 109 CA THR A 28 -10.365 0.647 -7.383 1.00 50.44 C ATOM 110 C THR A 28 -10.784 1.825 -6.464 1.00 4.23 C ATOM 111 O THR A 28 -11.421 2.777 -6.914 1.00 45.50 O ATOM 112 CB THR A 28 -11.436 -0.496 -7.339 1.00 70.12 C ATOM 113 OG1 THR A 28 -10.914 -1.671 -7.982 1.00 52.41 O ATOM 114 CG2 THR A 28 -12.756 -0.098 -8.029 1.00 22.34 C ATOM 0 H THR A 28 -9.051 -0.862 -6.733 1.00 3.53 H new ATOM 0 HA THR A 28 -10.301 1.029 -8.402 1.00 50.44 H new ATOM 0 HB THR A 28 -11.653 -0.690 -6.288 1.00 70.12 H new ATOM 0 HG1 THR A 28 -11.584 -2.385 -7.952 1.00 52.41 H new ATOM 0 HG21 THR A 28 -13.462 -0.926 -7.969 1.00 22.34 H new ATOM 0 HG22 THR A 28 -13.178 0.775 -7.531 1.00 22.34 H new ATOM 0 HG23 THR A 28 -12.563 0.139 -9.075 1.00 22.34 H new ATOM 122 N ASP A 29 -10.396 1.736 -5.179 1.00 22.34 N ATOM 123 CA ASP A 29 -10.635 2.793 -4.168 1.00 31.24 C ATOM 124 C ASP A 29 -9.573 3.902 -4.247 1.00 71.21 C ATOM 125 O ASP A 29 -9.874 5.077 -4.006 1.00 31.21 O ATOM 126 CB ASP A 29 -10.628 2.181 -2.746 1.00 63.11 C ATOM 127 CG ASP A 29 -11.708 1.112 -2.562 1.00 43.22 C ATOM 128 OD1 ASP A 29 -12.855 1.457 -2.200 1.00 54.31 O ATOM 129 OD2 ASP A 29 -11.425 -0.078 -2.813 1.00 33.43 O ATOM 0 H ASP A 29 -9.904 0.924 -4.806 1.00 22.34 H new ATOM 0 HA ASP A 29 -11.610 3.234 -4.378 1.00 31.24 H new ATOM 0 HB2 ASP A 29 -9.650 1.743 -2.548 1.00 63.11 H new ATOM 0 HB3 ASP A 29 -10.777 2.973 -2.012 1.00 63.11 H new ATOM 134 N PHE A 30 -8.329 3.499 -4.567 1.00 43.11 N ATOM 135 CA PHE A 30 -7.173 4.399 -4.586 1.00 55.33 C ATOM 136 C PHE A 30 -7.311 5.468 -5.667 1.00 50.23 C ATOM 137 O PHE A 30 -7.165 6.640 -5.365 1.00 75.23 O ATOM 138 CB PHE A 30 -5.841 3.623 -4.785 1.00 4.50 C ATOM 139 CG PHE A 30 -4.652 4.533 -5.115 1.00 21.31 C ATOM 140 CD1 PHE A 30 -4.146 5.423 -4.161 1.00 34.02 C ATOM 141 CD2 PHE A 30 -4.088 4.547 -6.398 1.00 54.43 C ATOM 142 CE1 PHE A 30 -3.128 6.291 -4.480 1.00 63.41 C ATOM 143 CE2 PHE A 30 -3.062 5.413 -6.707 1.00 14.11 C ATOM 144 CZ PHE A 30 -2.586 6.288 -5.749 1.00 41.40 C ATOM 0 H PHE A 30 -8.103 2.537 -4.819 1.00 43.11 H new ATOM 0 HA PHE A 30 -7.146 4.888 -3.612 1.00 55.33 H new ATOM 0 HB2 PHE A 30 -5.618 3.060 -3.879 1.00 4.50 H new ATOM 0 HB3 PHE A 30 -5.968 2.897 -5.588 1.00 4.50 H new ATOM 0 HD1 PHE A 30 -4.559 5.428 -3.163 1.00 34.02 H new ATOM 0 HD2 PHE A 30 -4.462 3.871 -7.153 1.00 54.43 H new ATOM 0 HE1 PHE A 30 -2.752 6.977 -3.735 1.00 63.41 H new ATOM 0 HE2 PHE A 30 -2.630 5.408 -7.697 1.00 14.11 H new ATOM 0 HZ PHE A 30 -1.787 6.972 -5.994 1.00 41.40 H new ATOM 154 N ASP A 31 -7.556 5.039 -6.922 1.00 0.30 N ATOM 155 CA ASP A 31 -7.611 5.948 -8.087 1.00 53.23 C ATOM 156 C ASP A 31 -8.626 7.089 -7.880 1.00 13.00 C ATOM 157 O ASP A 31 -8.365 8.236 -8.280 1.00 31.42 O ATOM 158 CB ASP A 31 -7.887 5.157 -9.396 1.00 23.01 C ATOM 159 CG ASP A 31 -6.653 4.361 -9.876 1.00 73.04 C ATOM 160 OD1 ASP A 31 -6.391 3.259 -9.349 1.00 45.33 O ATOM 161 OD2 ASP A 31 -5.925 4.852 -10.767 1.00 62.41 O ATOM 0 H ASP A 31 -7.720 4.060 -7.156 1.00 0.30 H new ATOM 0 HA ASP A 31 -6.632 6.418 -8.185 1.00 53.23 H new ATOM 0 HB2 ASP A 31 -8.718 4.470 -9.234 1.00 23.01 H new ATOM 0 HB3 ASP A 31 -8.195 5.851 -10.178 1.00 23.01 H new ATOM 166 N LYS A 32 -9.718 6.771 -7.156 1.00 72.11 N ATOM 167 CA LYS A 32 -10.765 7.740 -6.777 1.00 53.14 C ATOM 168 C LYS A 32 -10.164 8.954 -6.028 1.00 62.05 C ATOM 169 O LYS A 32 -10.611 10.088 -6.202 1.00 33.41 O ATOM 170 CB LYS A 32 -11.828 7.055 -5.873 1.00 61.13 C ATOM 171 CG LYS A 32 -12.453 5.762 -6.446 1.00 22.24 C ATOM 172 CD LYS A 32 -13.121 5.967 -7.824 1.00 64.02 C ATOM 173 CE LYS A 32 -13.806 4.693 -8.353 1.00 61.41 C ATOM 174 NZ LYS A 32 -14.895 4.232 -7.454 1.00 73.24 N ATOM 0 H LYS A 32 -9.899 5.827 -6.815 1.00 72.11 H new ATOM 0 HA LYS A 32 -11.234 8.095 -7.694 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -11.367 6.821 -4.913 1.00 61.13 H new ATOM 0 HB3 LYS A 32 -12.628 7.769 -5.677 1.00 61.13 H new ATOM 0 HG2 LYS A 32 -11.678 5.000 -6.535 1.00 22.24 H new ATOM 0 HG3 LYS A 32 -13.194 5.382 -5.743 1.00 22.24 H new ATOM 0 HD2 LYS A 32 -13.859 6.766 -7.749 1.00 64.02 H new ATOM 0 HD3 LYS A 32 -12.369 6.294 -8.542 1.00 64.02 H new ATOM 0 HE2 LYS A 32 -14.213 4.886 -9.346 1.00 61.41 H new ATOM 0 HE3 LYS A 32 -13.065 3.901 -8.460 1.00 61.41 H new ATOM 0 HZ1 LYS A 32 -15.438 3.480 -7.924 1.00 73.24 H new ATOM 0 HZ2 LYS A 32 -14.485 3.864 -6.572 1.00 73.24 H new ATOM 0 HZ3 LYS A 32 -15.526 5.029 -7.236 1.00 73.24 H new ATOM 188 N VAL A 33 -9.137 8.681 -5.207 1.00 31.41 N ATOM 189 CA VAL A 33 -8.413 9.686 -4.394 1.00 1.43 C ATOM 190 C VAL A 33 -6.902 9.712 -4.756 1.00 24.25 C ATOM 191 O VAL A 33 -6.081 10.157 -3.946 1.00 21.24 O ATOM 192 CB VAL A 33 -8.604 9.388 -2.847 1.00 23.13 C ATOM 193 CG1 VAL A 33 -10.086 9.542 -2.424 1.00 33.20 C ATOM 194 CG2 VAL A 33 -8.058 7.986 -2.471 1.00 31.44 C ATOM 0 H VAL A 33 -8.775 7.736 -5.083 1.00 31.41 H new ATOM 0 HA VAL A 33 -8.833 10.667 -4.617 1.00 1.43 H new ATOM 0 HB VAL A 33 -8.023 10.128 -2.296 1.00 23.13 H new ATOM 0 HG11 VAL A 33 -10.184 9.331 -1.359 1.00 33.20 H new ATOM 0 HG12 VAL A 33 -10.418 10.561 -2.624 1.00 33.20 H new ATOM 0 HG13 VAL A 33 -10.701 8.842 -2.990 1.00 33.20 H new ATOM 0 HG21 VAL A 33 -8.204 7.813 -1.405 1.00 31.44 H new ATOM 0 HG22 VAL A 33 -8.591 7.224 -3.039 1.00 31.44 H new ATOM 0 HG23 VAL A 33 -6.995 7.935 -2.705 1.00 31.44 H new ATOM 204 N ALA A 34 -6.549 9.266 -5.997 1.00 53.13 N ATOM 205 CA ALA A 34 -5.130 9.111 -6.442 1.00 31.31 C ATOM 206 C ALA A 34 -4.300 10.401 -6.273 1.00 52.35 C ATOM 207 O ALA A 34 -3.125 10.346 -5.882 1.00 1.41 O ATOM 208 CB ALA A 34 -5.067 8.638 -7.904 1.00 65.14 C ATOM 0 H ALA A 34 -7.231 9.006 -6.710 1.00 53.13 H new ATOM 0 HA ALA A 34 -4.688 8.356 -5.792 1.00 31.31 H new ATOM 0 HB1 ALA A 34 -4.026 8.532 -8.207 1.00 65.14 H new ATOM 0 HB2 ALA A 34 -5.572 7.677 -7.997 1.00 65.14 H new ATOM 0 HB3 ALA A 34 -5.559 9.370 -8.545 1.00 65.14 H new ATOM 214 N SER A 35 -4.950 11.553 -6.528 1.00 45.31 N ATOM 215 CA SER A 35 -4.309 12.886 -6.491 1.00 34.24 C ATOM 216 C SER A 35 -3.818 13.269 -5.071 1.00 64.40 C ATOM 217 O SER A 35 -2.983 14.166 -4.919 1.00 33.22 O ATOM 218 CB SER A 35 -5.308 13.942 -7.010 1.00 31.11 C ATOM 219 OG SER A 35 -5.838 13.567 -8.273 1.00 31.21 O ATOM 0 H SER A 35 -5.941 11.587 -6.767 1.00 45.31 H new ATOM 0 HA SER A 35 -3.427 12.851 -7.131 1.00 34.24 H new ATOM 0 HB2 SER A 35 -6.120 14.063 -6.293 1.00 31.11 H new ATOM 0 HB3 SER A 35 -4.810 14.908 -7.093 1.00 31.11 H new ATOM 0 HG SER A 35 -6.469 14.251 -8.579 1.00 31.21 H new ATOM 225 N GLU A 36 -4.344 12.570 -4.047 1.00 71.22 N ATOM 226 CA GLU A 36 -3.980 12.789 -2.637 1.00 43.14 C ATOM 227 C GLU A 36 -2.647 12.118 -2.280 1.00 54.24 C ATOM 228 O GLU A 36 -2.097 12.400 -1.215 1.00 22.42 O ATOM 229 CB GLU A 36 -5.094 12.237 -1.701 1.00 12.25 C ATOM 230 CG GLU A 36 -6.446 12.969 -1.804 1.00 52.45 C ATOM 231 CD GLU A 36 -6.370 14.429 -1.333 1.00 31.03 C ATOM 232 OE1 GLU A 36 -6.079 14.653 -0.139 1.00 45.31 O ATOM 233 OE2 GLU A 36 -6.608 15.360 -2.138 1.00 73.54 O ATOM 0 H GLU A 36 -5.037 11.833 -4.177 1.00 71.22 H new ATOM 0 HA GLU A 36 -3.872 13.864 -2.496 1.00 43.14 H new ATOM 0 HB2 GLU A 36 -5.250 11.182 -1.928 1.00 12.25 H new ATOM 0 HB3 GLU A 36 -4.744 12.293 -0.670 1.00 12.25 H new ATOM 0 HG2 GLU A 36 -6.790 12.943 -2.838 1.00 52.45 H new ATOM 0 HG3 GLU A 36 -7.188 12.438 -1.208 1.00 52.45 H new ATOM 240 N TYR A 37 -2.140 11.211 -3.152 1.00 33.32 N ATOM 241 CA TYR A 37 -0.980 10.346 -2.814 1.00 65.13 C ATOM 242 C TYR A 37 0.089 10.352 -3.917 1.00 71.44 C ATOM 243 O TYR A 37 -0.220 10.556 -5.094 1.00 41.35 O ATOM 244 CB TYR A 37 -1.459 8.902 -2.520 1.00 13.24 C ATOM 245 CG TYR A 37 -2.503 8.841 -1.396 1.00 21.12 C ATOM 246 CD1 TYR A 37 -2.142 9.134 -0.084 1.00 43.32 C ATOM 247 CD2 TYR A 37 -3.848 8.561 -1.653 1.00 24.43 C ATOM 248 CE1 TYR A 37 -3.070 9.145 0.932 1.00 22.21 C ATOM 249 CE2 TYR A 37 -4.782 8.559 -0.633 1.00 2.32 C ATOM 250 CZ TYR A 37 -4.389 8.855 0.656 1.00 61.41 C ATOM 251 OH TYR A 37 -5.319 8.859 1.675 1.00 40.44 O ATOM 0 H TYR A 37 -2.513 11.059 -4.089 1.00 33.32 H new ATOM 0 HA TYR A 37 -0.513 10.756 -1.918 1.00 65.13 H new ATOM 0 HB2 TYR A 37 -1.883 8.472 -3.428 1.00 13.24 H new ATOM 0 HB3 TYR A 37 -0.601 8.288 -2.247 1.00 13.24 H new ATOM 0 HD1 TYR A 37 -1.110 9.358 0.142 1.00 43.32 H new ATOM 0 HD2 TYR A 37 -4.163 8.343 -2.663 1.00 24.43 H new ATOM 0 HE1 TYR A 37 -2.766 9.380 1.941 1.00 22.21 H new ATOM 0 HE2 TYR A 37 -5.815 8.327 -0.845 1.00 2.32 H new ATOM 0 HH TYR A 37 -6.202 8.636 1.313 1.00 40.44 H new ATOM 261 N THR A 38 1.355 10.143 -3.501 1.00 12.25 N ATOM 262 CA THR A 38 2.529 10.097 -4.388 1.00 22.23 C ATOM 263 C THR A 38 3.206 8.715 -4.265 1.00 1.23 C ATOM 264 O THR A 38 3.442 8.221 -3.147 1.00 14.44 O ATOM 265 CB THR A 38 3.547 11.260 -4.074 1.00 24.24 C ATOM 266 OG1 THR A 38 4.652 11.227 -4.991 1.00 50.14 O ATOM 267 CG2 THR A 38 4.085 11.229 -2.631 1.00 24.02 C ATOM 0 H THR A 38 1.591 9.999 -2.519 1.00 12.25 H new ATOM 0 HA THR A 38 2.195 10.244 -5.415 1.00 22.23 H new ATOM 0 HB THR A 38 2.985 12.187 -4.192 1.00 24.24 H new ATOM 0 HG1 THR A 38 5.272 11.956 -4.782 1.00 50.14 H new ATOM 0 HG21 THR A 38 4.779 12.056 -2.484 1.00 24.02 H new ATOM 0 HG22 THR A 38 3.255 11.323 -1.931 1.00 24.02 H new ATOM 0 HG23 THR A 38 4.602 10.286 -2.456 1.00 24.02 H new ATOM 275 N LYS A 39 3.474 8.086 -5.424 1.00 54.40 N ATOM 276 CA LYS A 39 4.024 6.726 -5.511 1.00 71.24 C ATOM 277 C LYS A 39 5.534 6.761 -5.255 1.00 35.25 C ATOM 278 O LYS A 39 6.298 7.253 -6.097 1.00 32.32 O ATOM 279 CB LYS A 39 3.702 6.124 -6.910 1.00 74.44 C ATOM 280 CG LYS A 39 3.970 4.610 -7.055 1.00 44.12 C ATOM 281 CD LYS A 39 3.599 4.092 -8.466 1.00 75.03 C ATOM 282 CE LYS A 39 3.762 2.573 -8.615 1.00 43.33 C ATOM 283 NZ LYS A 39 5.158 2.122 -8.398 1.00 23.24 N ATOM 0 H LYS A 39 3.312 8.515 -6.335 1.00 54.40 H new ATOM 0 HA LYS A 39 3.567 6.092 -4.751 1.00 71.24 H new ATOM 0 HB2 LYS A 39 2.653 6.314 -7.136 1.00 74.44 H new ATOM 0 HB3 LYS A 39 4.290 6.654 -7.659 1.00 74.44 H new ATOM 0 HG2 LYS A 39 5.023 4.407 -6.859 1.00 44.12 H new ATOM 0 HG3 LYS A 39 3.395 4.066 -6.306 1.00 44.12 H new ATOM 0 HD2 LYS A 39 2.566 4.363 -8.686 1.00 75.03 H new ATOM 0 HD3 LYS A 39 4.224 4.592 -9.206 1.00 75.03 H new ATOM 0 HE2 LYS A 39 3.108 2.070 -7.903 1.00 43.33 H new ATOM 0 HE3 LYS A 39 3.439 2.273 -9.612 1.00 43.33 H new ATOM 0 HZ1 LYS A 39 5.161 1.291 -7.773 1.00 23.24 H new ATOM 0 HZ2 LYS A 39 5.587 1.870 -9.311 1.00 23.24 H new ATOM 0 HZ3 LYS A 39 5.706 2.888 -7.957 1.00 23.24 H new ATOM 297 N ILE A 40 5.958 6.269 -4.077 1.00 33.05 N ATOM 298 CA ILE A 40 7.385 6.285 -3.670 1.00 65.42 C ATOM 299 C ILE A 40 8.054 4.918 -3.931 1.00 10.11 C ATOM 300 O ILE A 40 9.261 4.759 -3.705 1.00 53.24 O ATOM 301 CB ILE A 40 7.558 6.700 -2.156 1.00 23.33 C ATOM 302 CG1 ILE A 40 6.775 5.727 -1.215 1.00 11.05 C ATOM 303 CG2 ILE A 40 7.124 8.172 -1.937 1.00 53.24 C ATOM 304 CD1 ILE A 40 7.051 5.892 0.270 1.00 23.14 C ATOM 0 H ILE A 40 5.335 5.853 -3.385 1.00 33.05 H new ATOM 0 HA ILE A 40 7.882 7.037 -4.282 1.00 65.42 H new ATOM 0 HB ILE A 40 8.615 6.623 -1.900 1.00 23.33 H new ATOM 0 HG12 ILE A 40 5.707 5.864 -1.386 1.00 11.05 H new ATOM 0 HG13 ILE A 40 7.014 4.702 -1.500 1.00 11.05 H new ATOM 0 HG21 ILE A 40 7.251 8.437 -0.887 1.00 53.24 H new ATOM 0 HG22 ILE A 40 7.738 8.828 -2.554 1.00 53.24 H new ATOM 0 HG23 ILE A 40 6.077 8.288 -2.216 1.00 53.24 H new ATOM 0 HD11 ILE A 40 6.459 5.170 0.833 1.00 23.14 H new ATOM 0 HD12 ILE A 40 8.110 5.722 0.464 1.00 23.14 H new ATOM 0 HD13 ILE A 40 6.783 6.902 0.580 1.00 23.14 H new ATOM 316 N GLY A 41 7.256 3.939 -4.396 1.00 1.32 N ATOM 317 CA GLY A 41 7.762 2.607 -4.728 1.00 44.41 C ATOM 318 C GLY A 41 6.651 1.571 -4.794 1.00 24.52 C ATOM 319 O GLY A 41 5.462 1.919 -4.713 1.00 74.13 O ATOM 0 H GLY A 41 6.254 4.053 -4.549 1.00 1.32 H new ATOM 0 HA2 GLY A 41 8.279 2.645 -5.687 1.00 44.41 H new ATOM 0 HA3 GLY A 41 8.496 2.303 -3.982 1.00 44.41 H new ATOM 323 N THR A 42 7.045 0.304 -4.963 1.00 71.04 N ATOM 324 CA THR A 42 6.148 -0.856 -4.863 1.00 12.54 C ATOM 325 C THR A 42 6.847 -1.937 -4.028 1.00 64.12 C ATOM 326 O THR A 42 8.023 -2.233 -4.262 1.00 33.53 O ATOM 327 CB THR A 42 5.803 -1.433 -6.278 1.00 45.24 C ATOM 328 OG1 THR A 42 5.370 -0.369 -7.140 1.00 61.14 O ATOM 329 CG2 THR A 42 4.712 -2.524 -6.216 1.00 54.21 C ATOM 0 H THR A 42 8.010 0.050 -5.176 1.00 71.04 H new ATOM 0 HA THR A 42 5.216 -0.543 -4.392 1.00 12.54 H new ATOM 0 HB THR A 42 6.708 -1.895 -6.672 1.00 45.24 H new ATOM 0 HG1 THR A 42 4.391 -0.344 -7.162 1.00 61.14 H new ATOM 0 HG21 THR A 42 4.508 -2.892 -7.221 1.00 54.21 H new ATOM 0 HG22 THR A 42 5.056 -3.348 -5.591 1.00 54.21 H new ATOM 0 HG23 THR A 42 3.800 -2.103 -5.792 1.00 54.21 H new ATOM 337 N ILE A 43 6.129 -2.527 -3.062 1.00 4.11 N ATOM 338 CA ILE A 43 6.664 -3.612 -2.213 1.00 35.05 C ATOM 339 C ILE A 43 5.846 -4.893 -2.423 1.00 64.32 C ATOM 340 O ILE A 43 4.685 -4.844 -2.824 1.00 41.43 O ATOM 341 CB ILE A 43 6.694 -3.218 -0.680 1.00 21.34 C ATOM 342 CG1 ILE A 43 5.254 -3.006 -0.096 1.00 60.31 C ATOM 343 CG2 ILE A 43 7.572 -1.959 -0.457 1.00 4.22 C ATOM 344 CD1 ILE A 43 5.196 -2.785 1.417 1.00 23.20 C ATOM 0 H ILE A 43 5.166 -2.271 -2.844 1.00 4.11 H new ATOM 0 HA ILE A 43 7.696 -3.787 -2.516 1.00 35.05 H new ATOM 0 HB ILE A 43 7.138 -4.053 -0.139 1.00 21.34 H new ATOM 0 HG12 ILE A 43 4.800 -2.147 -0.591 1.00 60.31 H new ATOM 0 HG13 ILE A 43 4.646 -3.876 -0.345 1.00 60.31 H new ATOM 0 HG21 ILE A 43 7.580 -1.704 0.603 1.00 4.22 H new ATOM 0 HG22 ILE A 43 8.590 -2.162 -0.789 1.00 4.22 H new ATOM 0 HG23 ILE A 43 7.164 -1.125 -1.028 1.00 4.22 H new ATOM 0 HD11 ILE A 43 4.159 -2.648 1.725 1.00 23.20 H new ATOM 0 HD12 ILE A 43 5.615 -3.652 1.928 1.00 23.20 H new ATOM 0 HD13 ILE A 43 5.772 -1.897 1.677 1.00 23.20 H new ATOM 356 N SER A 44 6.473 -6.034 -2.150 1.00 14.14 N ATOM 357 CA SER A 44 5.841 -7.354 -2.253 1.00 1.30 C ATOM 358 C SER A 44 5.985 -8.065 -0.910 1.00 52.40 C ATOM 359 O SER A 44 6.918 -7.774 -0.154 1.00 64.13 O ATOM 360 CB SER A 44 6.495 -8.176 -3.384 1.00 34.24 C ATOM 361 OG SER A 44 6.356 -7.522 -4.639 1.00 40.43 O ATOM 0 H SER A 44 7.446 -6.073 -1.847 1.00 14.14 H new ATOM 0 HA SER A 44 4.784 -7.244 -2.495 1.00 1.30 H new ATOM 0 HB2 SER A 44 7.552 -8.326 -3.164 1.00 34.24 H new ATOM 0 HB3 SER A 44 6.036 -9.163 -3.432 1.00 34.24 H new ATOM 0 HG SER A 44 6.780 -8.062 -5.338 1.00 40.43 H new ATOM 367 N THR A 45 5.066 -8.987 -0.617 1.00 71.52 N ATOM 368 CA THR A 45 5.071 -9.741 0.636 1.00 0.22 C ATOM 369 C THR A 45 6.205 -10.778 0.627 1.00 72.35 C ATOM 370 O THR A 45 6.434 -11.441 -0.395 1.00 3.12 O ATOM 371 CB THR A 45 3.700 -10.451 0.848 1.00 2.21 C ATOM 372 OG1 THR A 45 3.412 -11.310 -0.262 1.00 52.31 O ATOM 373 CG2 THR A 45 2.562 -9.437 1.008 1.00 14.41 C ATOM 0 H THR A 45 4.298 -9.231 -1.242 1.00 71.52 H new ATOM 0 HA THR A 45 5.235 -9.045 1.459 1.00 0.22 H new ATOM 0 HB THR A 45 3.772 -11.039 1.763 1.00 2.21 H new ATOM 0 HG1 THR A 45 3.697 -12.224 -0.051 1.00 52.31 H new ATOM 0 HG21 THR A 45 1.621 -9.967 1.154 1.00 14.41 H new ATOM 0 HG22 THR A 45 2.759 -8.802 1.872 1.00 14.41 H new ATOM 0 HG23 THR A 45 2.496 -8.820 0.112 1.00 14.41 H new ATOM 381 N THR A 46 6.933 -10.886 1.752 1.00 22.30 N ATOM 382 CA THR A 46 7.992 -11.889 1.915 1.00 15.23 C ATOM 383 C THR A 46 7.361 -13.283 2.126 1.00 62.12 C ATOM 384 O THR A 46 7.031 -13.672 3.254 1.00 3.32 O ATOM 385 CB THR A 46 8.974 -11.498 3.080 1.00 31.21 C ATOM 386 OG1 THR A 46 8.233 -11.039 4.231 1.00 10.34 O ATOM 387 CG2 THR A 46 9.966 -10.399 2.643 1.00 44.25 C ATOM 0 H THR A 46 6.803 -10.285 2.566 1.00 22.30 H new ATOM 0 HA THR A 46 8.592 -11.924 1.006 1.00 15.23 H new ATOM 0 HB THR A 46 9.541 -12.392 3.339 1.00 31.21 H new ATOM 0 HG1 THR A 46 7.525 -11.683 4.443 1.00 10.34 H new ATOM 0 HG21 THR A 46 10.628 -10.155 3.474 1.00 44.25 H new ATOM 0 HG22 THR A 46 10.558 -10.757 1.801 1.00 44.25 H new ATOM 0 HG23 THR A 46 9.414 -9.508 2.346 1.00 44.25 H new ATOM 395 N GLY A 47 7.135 -13.984 0.993 1.00 43.04 N ATOM 396 CA GLY A 47 6.502 -15.304 0.969 1.00 11.02 C ATOM 397 C GLY A 47 5.029 -15.242 0.570 1.00 10.33 C ATOM 398 O GLY A 47 4.402 -14.170 0.642 1.00 74.33 O ATOM 0 H GLY A 47 7.392 -13.640 0.068 1.00 43.04 H new ATOM 0 HA2 GLY A 47 7.037 -15.947 0.270 1.00 11.02 H new ATOM 0 HA3 GLY A 47 6.589 -15.762 1.954 1.00 11.02 H new ATOM 402 N GLU A 48 4.486 -16.394 0.127 1.00 54.34 N ATOM 403 CA GLU A 48 3.054 -16.544 -0.190 1.00 75.52 C ATOM 404 C GLU A 48 2.261 -16.610 1.131 1.00 32.44 C ATOM 405 O GLU A 48 2.355 -17.598 1.871 1.00 41.55 O ATOM 406 CB GLU A 48 2.792 -17.825 -1.036 1.00 61.03 C ATOM 407 CG GLU A 48 3.505 -17.864 -2.402 1.00 50.51 C ATOM 408 CD GLU A 48 3.208 -19.160 -3.186 1.00 20.11 C ATOM 409 OE1 GLU A 48 2.092 -19.292 -3.732 1.00 23.42 O ATOM 410 OE2 GLU A 48 4.076 -20.059 -3.248 1.00 13.35 O ATOM 0 H GLU A 48 5.029 -17.245 -0.020 1.00 54.34 H new ATOM 0 HA GLU A 48 2.730 -15.688 -0.782 1.00 75.52 H new ATOM 0 HB2 GLU A 48 3.103 -18.694 -0.456 1.00 61.03 H new ATOM 0 HB3 GLU A 48 1.719 -17.919 -1.201 1.00 61.03 H new ATOM 0 HG2 GLU A 48 3.194 -17.004 -2.996 1.00 50.51 H new ATOM 0 HG3 GLU A 48 4.581 -17.773 -2.250 1.00 50.51 H new ATOM 417 N MET A 49 1.527 -15.536 1.442 1.00 21.04 N ATOM 418 CA MET A 49 0.732 -15.424 2.683 1.00 33.53 C ATOM 419 C MET A 49 -0.731 -15.123 2.342 1.00 2.33 C ATOM 420 O MET A 49 -1.009 -14.504 1.308 1.00 55.42 O ATOM 421 CB MET A 49 1.347 -14.335 3.610 1.00 31.23 C ATOM 422 CG MET A 49 2.700 -14.747 4.223 1.00 3.34 C ATOM 423 SD MET A 49 3.477 -13.452 5.212 1.00 64.14 S ATOM 424 CE MET A 49 3.986 -12.293 3.954 1.00 72.12 C ATOM 0 H MET A 49 1.463 -14.714 0.842 1.00 21.04 H new ATOM 0 HA MET A 49 0.757 -16.371 3.222 1.00 33.53 H new ATOM 0 HB2 MET A 49 1.480 -13.416 3.040 1.00 31.23 H new ATOM 0 HB3 MET A 49 0.645 -14.113 4.414 1.00 31.23 H new ATOM 0 HG2 MET A 49 2.552 -15.628 4.847 1.00 3.34 H new ATOM 0 HG3 MET A 49 3.379 -15.035 3.421 1.00 3.34 H new ATOM 0 HE1 MET A 49 4.900 -11.791 4.270 1.00 72.12 H new ATOM 0 HE2 MET A 49 4.169 -12.826 3.021 1.00 72.12 H new ATOM 0 HE3 MET A 49 3.200 -11.553 3.801 1.00 72.12 H new ATOM 434 N SER A 50 -1.652 -15.587 3.215 1.00 43.13 N ATOM 435 CA SER A 50 -3.108 -15.436 3.037 1.00 51.20 C ATOM 436 C SER A 50 -3.471 -13.937 2.923 1.00 44.14 C ATOM 437 O SER A 50 -2.968 -13.159 3.723 1.00 42.42 O ATOM 438 CB SER A 50 -3.839 -16.084 4.243 1.00 23.31 C ATOM 439 OG SER A 50 -3.440 -17.437 4.433 1.00 41.25 O ATOM 0 H SER A 50 -1.400 -16.081 4.071 1.00 43.13 H new ATOM 0 HA SER A 50 -3.421 -15.936 2.120 1.00 51.20 H new ATOM 0 HB2 SER A 50 -3.629 -15.512 5.147 1.00 23.31 H new ATOM 0 HB3 SER A 50 -4.916 -16.041 4.082 1.00 23.31 H new ATOM 0 HG SER A 50 -3.918 -17.814 5.201 1.00 41.25 H new ATOM 445 N PRO A 51 -4.362 -13.532 1.939 1.00 33.01 N ATOM 446 CA PRO A 51 -4.634 -12.108 1.559 1.00 1.22 C ATOM 447 C PRO A 51 -4.607 -11.087 2.721 1.00 11.42 C ATOM 448 O PRO A 51 -3.955 -10.051 2.620 1.00 5.52 O ATOM 449 CB PRO A 51 -6.047 -12.204 0.946 1.00 25.44 C ATOM 450 CG PRO A 51 -6.056 -13.532 0.250 1.00 53.21 C ATOM 451 CD PRO A 51 -5.196 -14.456 1.105 1.00 72.25 C ATOM 0 HA PRO A 51 -3.855 -11.725 0.899 1.00 1.22 H new ATOM 0 HB2 PRO A 51 -6.819 -12.152 1.714 1.00 25.44 H new ATOM 0 HB3 PRO A 51 -6.235 -11.388 0.249 1.00 25.44 H new ATOM 0 HG2 PRO A 51 -7.071 -13.918 0.157 1.00 53.21 H new ATOM 0 HG3 PRO A 51 -5.654 -13.447 -0.760 1.00 53.21 H new ATOM 0 HD2 PRO A 51 -5.811 -15.106 1.728 1.00 72.25 H new ATOM 0 HD3 PRO A 51 -4.573 -15.103 0.487 1.00 72.25 H new ATOM 459 N LEU A 52 -5.277 -11.433 3.836 1.00 70.13 N ATOM 460 CA LEU A 52 -5.398 -10.555 5.019 1.00 73.52 C ATOM 461 C LEU A 52 -4.054 -10.440 5.780 1.00 10.43 C ATOM 462 O LEU A 52 -3.620 -9.333 6.110 1.00 13.22 O ATOM 463 CB LEU A 52 -6.536 -11.054 5.961 1.00 45.41 C ATOM 464 CG LEU A 52 -8.013 -10.841 5.461 1.00 72.54 C ATOM 465 CD1 LEU A 52 -8.304 -9.350 5.167 1.00 14.20 C ATOM 466 CD2 LEU A 52 -8.362 -11.740 4.244 1.00 73.21 C ATOM 0 H LEU A 52 -5.751 -12.330 3.944 1.00 70.13 H new ATOM 0 HA LEU A 52 -5.659 -9.557 4.668 1.00 73.52 H new ATOM 0 HB2 LEU A 52 -6.388 -12.119 6.139 1.00 45.41 H new ATOM 0 HB3 LEU A 52 -6.427 -10.552 6.922 1.00 45.41 H new ATOM 0 HG LEU A 52 -8.666 -11.151 6.277 1.00 72.54 H new ATOM 0 HD11 LEU A 52 -9.333 -9.241 4.824 1.00 14.20 H new ATOM 0 HD12 LEU A 52 -8.160 -8.765 6.076 1.00 14.20 H new ATOM 0 HD13 LEU A 52 -7.624 -8.992 4.394 1.00 14.20 H new ATOM 0 HD21 LEU A 52 -9.392 -11.555 3.938 1.00 73.21 H new ATOM 0 HD22 LEU A 52 -7.691 -11.509 3.417 1.00 73.21 H new ATOM 0 HD23 LEU A 52 -8.249 -12.788 4.522 1.00 73.21 H new ATOM 478 N ASP A 53 -3.397 -11.587 6.021 1.00 21.54 N ATOM 479 CA ASP A 53 -2.069 -11.647 6.689 1.00 31.12 C ATOM 480 C ASP A 53 -0.988 -10.957 5.826 1.00 54.42 C ATOM 481 O ASP A 53 -0.049 -10.352 6.349 1.00 53.55 O ATOM 482 CB ASP A 53 -1.693 -13.128 6.960 1.00 43.02 C ATOM 483 CG ASP A 53 -0.323 -13.308 7.650 1.00 13.30 C ATOM 484 OD1 ASP A 53 -0.203 -12.967 8.846 1.00 34.23 O ATOM 485 OD2 ASP A 53 0.626 -13.816 7.015 1.00 72.44 O ATOM 0 H ASP A 53 -3.764 -12.503 5.762 1.00 21.54 H new ATOM 0 HA ASP A 53 -2.125 -11.114 7.638 1.00 31.12 H new ATOM 0 HB2 ASP A 53 -2.465 -13.581 7.582 1.00 43.02 H new ATOM 0 HB3 ASP A 53 -1.687 -13.670 6.014 1.00 43.02 H new ATOM 490 N ALA A 54 -1.176 -11.037 4.497 1.00 52.34 N ATOM 491 CA ALA A 54 -0.303 -10.404 3.500 1.00 44.32 C ATOM 492 C ALA A 54 -0.378 -8.871 3.620 1.00 43.23 C ATOM 493 O ALA A 54 0.655 -8.189 3.607 1.00 62.20 O ATOM 494 CB ALA A 54 -0.698 -10.876 2.087 1.00 12.02 C ATOM 0 H ALA A 54 -1.952 -11.552 4.082 1.00 52.34 H new ATOM 0 HA ALA A 54 0.730 -10.701 3.684 1.00 44.32 H new ATOM 0 HB1 ALA A 54 -0.048 -10.404 1.351 1.00 12.02 H new ATOM 0 HB2 ALA A 54 -0.593 -11.959 2.023 1.00 12.02 H new ATOM 0 HB3 ALA A 54 -1.733 -10.599 1.887 1.00 12.02 H new ATOM 500 N ARG A 55 -1.623 -8.355 3.788 1.00 32.22 N ATOM 501 CA ARG A 55 -1.895 -6.915 4.005 1.00 44.14 C ATOM 502 C ARG A 55 -1.128 -6.391 5.233 1.00 70.01 C ATOM 503 O ARG A 55 -0.627 -5.276 5.215 1.00 23.42 O ATOM 504 CB ARG A 55 -3.426 -6.662 4.187 1.00 12.23 C ATOM 505 CG ARG A 55 -4.291 -6.971 2.940 1.00 5.20 C ATOM 506 CD ARG A 55 -5.813 -6.975 3.229 1.00 4.12 C ATOM 507 NE ARG A 55 -6.365 -5.621 3.461 1.00 41.33 N ATOM 508 CZ ARG A 55 -6.712 -5.100 4.657 1.00 60.42 C ATOM 509 NH1 ARG A 55 -6.582 -5.791 5.782 1.00 32.10 N ATOM 510 NH2 ARG A 55 -7.205 -3.872 4.707 1.00 41.52 N ATOM 0 H ARG A 55 -2.466 -8.929 3.776 1.00 32.22 H new ATOM 0 HA ARG A 55 -1.552 -6.375 3.122 1.00 44.14 H new ATOM 0 HB2 ARG A 55 -3.783 -7.269 5.019 1.00 12.23 H new ATOM 0 HB3 ARG A 55 -3.576 -5.619 4.466 1.00 12.23 H new ATOM 0 HG2 ARG A 55 -4.078 -6.232 2.168 1.00 5.20 H new ATOM 0 HG3 ARG A 55 -4.003 -7.943 2.539 1.00 5.20 H new ATOM 0 HD2 ARG A 55 -6.335 -7.434 2.389 1.00 4.12 H new ATOM 0 HD3 ARG A 55 -6.009 -7.595 4.104 1.00 4.12 H new ATOM 0 HE ARG A 55 -6.495 -5.027 2.642 1.00 41.33 H new ATOM 0 HH11 ARG A 55 -6.212 -6.741 5.757 1.00 32.10 H new ATOM 0 HH12 ARG A 55 -6.852 -5.372 6.672 1.00 32.10 H new ATOM 0 HH21 ARG A 55 -7.318 -3.333 3.849 1.00 41.52 H new ATOM 0 HH22 ARG A 55 -7.471 -3.466 5.604 1.00 41.52 H new ATOM 524 N GLU A 56 -1.016 -7.238 6.272 1.00 14.51 N ATOM 525 CA GLU A 56 -0.363 -6.878 7.550 1.00 3.13 C ATOM 526 C GLU A 56 1.174 -6.828 7.416 1.00 34.42 C ATOM 527 O GLU A 56 1.836 -6.050 8.117 1.00 23.22 O ATOM 528 CB GLU A 56 -0.790 -7.870 8.656 1.00 11.30 C ATOM 529 CG GLU A 56 -2.322 -7.976 8.829 1.00 43.24 C ATOM 530 CD GLU A 56 -2.745 -8.858 10.010 1.00 13.45 C ATOM 531 OE1 GLU A 56 -2.777 -10.093 9.862 1.00 23.31 O ATOM 532 OE2 GLU A 56 -3.058 -8.315 11.092 1.00 20.20 O ATOM 0 H GLU A 56 -1.375 -8.193 6.252 1.00 14.51 H new ATOM 0 HA GLU A 56 -0.690 -5.876 7.826 1.00 3.13 H new ATOM 0 HB2 GLU A 56 -0.389 -8.857 8.423 1.00 11.30 H new ATOM 0 HB3 GLU A 56 -0.346 -7.561 9.602 1.00 11.30 H new ATOM 0 HG2 GLU A 56 -2.734 -6.976 8.967 1.00 43.24 H new ATOM 0 HG3 GLU A 56 -2.756 -8.376 7.913 1.00 43.24 H new ATOM 539 N ASP A 57 1.731 -7.662 6.517 1.00 10.10 N ATOM 540 CA ASP A 57 3.173 -7.629 6.179 1.00 64.41 C ATOM 541 C ASP A 57 3.493 -6.357 5.366 1.00 71.53 C ATOM 542 O ASP A 57 4.536 -5.718 5.555 1.00 60.05 O ATOM 543 CB ASP A 57 3.579 -8.896 5.384 1.00 54.42 C ATOM 544 CG ASP A 57 5.100 -8.996 5.129 1.00 34.12 C ATOM 545 OD1 ASP A 57 5.846 -9.280 6.092 1.00 41.15 O ATOM 546 OD2 ASP A 57 5.557 -8.803 3.974 1.00 34.22 O ATOM 0 H ASP A 57 1.204 -8.371 6.008 1.00 10.10 H new ATOM 0 HA ASP A 57 3.748 -7.611 7.105 1.00 64.41 H new ATOM 0 HB2 ASP A 57 3.250 -9.780 5.930 1.00 54.42 H new ATOM 0 HB3 ASP A 57 3.056 -8.899 4.428 1.00 54.42 H new ATOM 551 N LEU A 58 2.556 -5.999 4.475 1.00 1.24 N ATOM 552 CA LEU A 58 2.624 -4.755 3.690 1.00 15.41 C ATOM 553 C LEU A 58 2.562 -3.519 4.618 1.00 53.44 C ATOM 554 O LEU A 58 3.313 -2.557 4.413 1.00 23.52 O ATOM 555 CB LEU A 58 1.485 -4.756 2.637 1.00 34.33 C ATOM 556 CG LEU A 58 1.585 -5.906 1.577 1.00 63.20 C ATOM 557 CD1 LEU A 58 0.274 -6.082 0.787 1.00 43.44 C ATOM 558 CD2 LEU A 58 2.797 -5.703 0.635 1.00 15.01 C ATOM 0 H LEU A 58 1.729 -6.563 4.278 1.00 1.24 H new ATOM 0 HA LEU A 58 3.576 -4.701 3.163 1.00 15.41 H new ATOM 0 HB2 LEU A 58 0.529 -4.837 3.154 1.00 34.33 H new ATOM 0 HB3 LEU A 58 1.486 -3.798 2.117 1.00 34.33 H new ATOM 0 HG LEU A 58 1.748 -6.833 2.126 1.00 63.20 H new ATOM 0 HD11 LEU A 58 0.390 -6.890 0.064 1.00 43.44 H new ATOM 0 HD12 LEU A 58 -0.536 -6.325 1.475 1.00 43.44 H new ATOM 0 HD13 LEU A 58 0.039 -5.156 0.262 1.00 43.44 H new ATOM 0 HD21 LEU A 58 2.837 -6.518 -0.088 1.00 15.01 H new ATOM 0 HD22 LEU A 58 2.693 -4.755 0.107 1.00 15.01 H new ATOM 0 HD23 LEU A 58 3.716 -5.693 1.221 1.00 15.01 H new ATOM 570 N ILE A 59 1.700 -3.592 5.670 1.00 51.34 N ATOM 571 CA ILE A 59 1.648 -2.577 6.748 1.00 14.31 C ATOM 572 C ILE A 59 3.026 -2.471 7.415 1.00 72.50 C ATOM 573 O ILE A 59 3.565 -1.389 7.520 1.00 22.30 O ATOM 574 CB ILE A 59 0.572 -2.905 7.867 1.00 10.01 C ATOM 575 CG1 ILE A 59 -0.873 -2.891 7.292 1.00 35.43 C ATOM 576 CG2 ILE A 59 0.679 -1.926 9.074 1.00 71.23 C ATOM 577 CD1 ILE A 59 -1.952 -3.369 8.256 1.00 11.15 C ATOM 0 H ILE A 59 1.029 -4.351 5.790 1.00 51.34 H new ATOM 0 HA ILE A 59 1.357 -1.638 6.277 1.00 14.31 H new ATOM 0 HB ILE A 59 0.789 -3.911 8.225 1.00 10.01 H new ATOM 0 HG12 ILE A 59 -1.113 -1.876 6.976 1.00 35.43 H new ATOM 0 HG13 ILE A 59 -0.900 -3.517 6.400 1.00 35.43 H new ATOM 0 HG21 ILE A 59 -0.074 -2.183 9.819 1.00 71.23 H new ATOM 0 HG22 ILE A 59 1.671 -2.004 9.519 1.00 71.23 H new ATOM 0 HG23 ILE A 59 0.515 -0.905 8.730 1.00 71.23 H new ATOM 0 HD11 ILE A 59 -2.924 -3.323 7.766 1.00 11.15 H new ATOM 0 HD12 ILE A 59 -1.744 -4.397 8.554 1.00 11.15 H new ATOM 0 HD13 ILE A 59 -1.960 -2.730 9.139 1.00 11.15 H new ATOM 589 N LYS A 60 3.568 -3.637 7.818 1.00 24.11 N ATOM 590 CA LYS A 60 4.857 -3.765 8.533 1.00 44.33 C ATOM 591 C LYS A 60 5.992 -3.000 7.805 1.00 55.41 C ATOM 592 O LYS A 60 6.541 -2.021 8.343 1.00 33.41 O ATOM 593 CB LYS A 60 5.189 -5.282 8.636 1.00 3.53 C ATOM 594 CG LYS A 60 6.458 -5.669 9.428 1.00 62.40 C ATOM 595 CD LYS A 60 6.852 -7.157 9.212 1.00 30.44 C ATOM 596 CE LYS A 60 5.709 -8.153 9.506 1.00 1.14 C ATOM 597 NZ LYS A 60 6.075 -9.549 9.129 1.00 44.41 N ATOM 0 H LYS A 60 3.114 -4.535 7.653 1.00 24.11 H new ATOM 0 HA LYS A 60 4.774 -3.323 9.526 1.00 44.33 H new ATOM 0 HB2 LYS A 60 4.337 -5.785 9.094 1.00 3.53 H new ATOM 0 HB3 LYS A 60 5.287 -5.677 7.625 1.00 3.53 H new ATOM 0 HG2 LYS A 60 7.285 -5.028 9.123 1.00 62.40 H new ATOM 0 HG3 LYS A 60 6.291 -5.489 10.490 1.00 62.40 H new ATOM 0 HD2 LYS A 60 7.181 -7.290 8.182 1.00 30.44 H new ATOM 0 HD3 LYS A 60 7.702 -7.395 9.852 1.00 30.44 H new ATOM 0 HE2 LYS A 60 5.460 -8.117 10.567 1.00 1.14 H new ATOM 0 HE3 LYS A 60 4.816 -7.852 8.959 1.00 1.14 H new ATOM 0 HZ1 LYS A 60 5.394 -10.212 9.551 1.00 44.41 H new ATOM 0 HZ2 LYS A 60 6.056 -9.645 8.094 1.00 44.41 H new ATOM 0 HZ3 LYS A 60 7.030 -9.764 9.479 1.00 44.41 H new ATOM 611 N LYS A 61 6.246 -3.393 6.539 1.00 13.34 N ATOM 612 CA LYS A 61 7.354 -2.835 5.732 1.00 72.31 C ATOM 613 C LYS A 61 7.109 -1.350 5.385 1.00 14.10 C ATOM 614 O LYS A 61 8.019 -0.511 5.526 1.00 44.13 O ATOM 615 CB LYS A 61 7.587 -3.679 4.435 1.00 13.21 C ATOM 616 CG LYS A 61 8.379 -5.003 4.634 1.00 62.41 C ATOM 617 CD LYS A 61 7.671 -6.011 5.561 1.00 0.03 C ATOM 618 CE LYS A 61 8.484 -7.292 5.827 1.00 72.22 C ATOM 619 NZ LYS A 61 8.467 -8.215 4.668 1.00 53.31 N ATOM 0 H LYS A 61 5.695 -4.099 6.050 1.00 13.34 H new ATOM 0 HA LYS A 61 8.258 -2.889 6.338 1.00 72.31 H new ATOM 0 HB2 LYS A 61 6.617 -3.918 3.998 1.00 13.21 H new ATOM 0 HB3 LYS A 61 8.120 -3.062 3.711 1.00 13.21 H new ATOM 0 HG2 LYS A 61 8.543 -5.469 3.662 1.00 62.41 H new ATOM 0 HG3 LYS A 61 9.361 -4.771 5.046 1.00 62.41 H new ATOM 0 HD2 LYS A 61 7.455 -5.525 6.513 1.00 0.03 H new ATOM 0 HD3 LYS A 61 6.713 -6.286 5.119 1.00 0.03 H new ATOM 0 HE2 LYS A 61 9.514 -7.025 6.061 1.00 72.22 H new ATOM 0 HE3 LYS A 61 8.080 -7.802 6.702 1.00 72.22 H new ATOM 0 HZ1 LYS A 61 8.532 -9.197 5.005 1.00 53.31 H new ATOM 0 HZ2 LYS A 61 7.582 -8.089 4.137 1.00 53.31 H new ATOM 0 HZ3 LYS A 61 9.275 -8.008 4.047 1.00 53.31 H new ATOM 633 N ALA A 62 5.873 -1.025 4.958 1.00 74.04 N ATOM 634 CA ALA A 62 5.522 0.349 4.553 1.00 12.45 C ATOM 635 C ALA A 62 5.550 1.322 5.742 1.00 20.42 C ATOM 636 O ALA A 62 5.923 2.471 5.577 1.00 34.23 O ATOM 637 CB ALA A 62 4.161 0.371 3.881 1.00 30.32 C ATOM 0 H ALA A 62 5.105 -1.692 4.885 1.00 74.04 H new ATOM 0 HA ALA A 62 6.276 0.683 3.840 1.00 12.45 H new ATOM 0 HB1 ALA A 62 3.916 1.392 3.588 1.00 30.32 H new ATOM 0 HB2 ALA A 62 4.182 -0.265 2.996 1.00 30.32 H new ATOM 0 HB3 ALA A 62 3.406 0.002 4.576 1.00 30.32 H new ATOM 643 N ASP A 63 5.181 0.831 6.938 1.00 13.42 N ATOM 644 CA ASP A 63 5.168 1.642 8.172 1.00 61.31 C ATOM 645 C ASP A 63 6.610 1.943 8.595 1.00 24.11 C ATOM 646 O ASP A 63 6.935 3.085 8.940 1.00 23.43 O ATOM 647 CB ASP A 63 4.401 0.924 9.314 1.00 23.21 C ATOM 648 CG ASP A 63 4.250 1.784 10.583 1.00 14.34 C ATOM 649 OD1 ASP A 63 3.308 2.605 10.652 1.00 14.22 O ATOM 650 OD2 ASP A 63 5.066 1.645 11.523 1.00 33.40 O ATOM 0 H ASP A 63 4.884 -0.135 7.078 1.00 13.42 H new ATOM 0 HA ASP A 63 4.646 2.577 7.970 1.00 61.31 H new ATOM 0 HB2 ASP A 63 3.411 0.641 8.955 1.00 23.21 H new ATOM 0 HB3 ASP A 63 4.923 0.002 9.569 1.00 23.21 H new ATOM 655 N GLU A 64 7.479 0.908 8.515 1.00 44.43 N ATOM 656 CA GLU A 64 8.933 1.068 8.749 1.00 50.54 C ATOM 657 C GLU A 64 9.558 2.089 7.768 1.00 35.42 C ATOM 658 O GLU A 64 10.495 2.811 8.133 1.00 2.25 O ATOM 659 CB GLU A 64 9.655 -0.295 8.645 1.00 25.41 C ATOM 660 CG GLU A 64 9.267 -1.294 9.748 1.00 32.52 C ATOM 661 CD GLU A 64 9.971 -2.647 9.601 1.00 52.01 C ATOM 662 OE1 GLU A 64 11.102 -2.795 10.111 1.00 64.34 O ATOM 663 OE2 GLU A 64 9.403 -3.568 8.967 1.00 0.10 O ATOM 0 H GLU A 64 7.198 -0.046 8.290 1.00 44.43 H new ATOM 0 HA GLU A 64 9.063 1.456 9.759 1.00 50.54 H new ATOM 0 HB2 GLU A 64 9.435 -0.738 7.674 1.00 25.41 H new ATOM 0 HB3 GLU A 64 10.732 -0.128 8.682 1.00 25.41 H new ATOM 0 HG2 GLU A 64 9.511 -0.867 10.721 1.00 32.52 H new ATOM 0 HG3 GLU A 64 8.188 -1.447 9.729 1.00 32.52 H new ATOM 670 N LYS A 65 9.042 2.128 6.523 1.00 52.31 N ATOM 671 CA LYS A 65 9.440 3.145 5.519 1.00 13.23 C ATOM 672 C LYS A 65 8.718 4.496 5.734 1.00 4.34 C ATOM 673 O LYS A 65 9.155 5.513 5.199 1.00 30.34 O ATOM 674 CB LYS A 65 9.188 2.614 4.079 1.00 2.14 C ATOM 675 CG LYS A 65 10.181 1.518 3.634 1.00 74.43 C ATOM 676 CD LYS A 65 9.882 0.980 2.217 1.00 53.13 C ATOM 677 CE LYS A 65 10.982 0.037 1.695 1.00 31.03 C ATOM 678 NZ LYS A 65 11.221 -1.119 2.602 1.00 13.44 N ATOM 0 H LYS A 65 8.345 1.465 6.184 1.00 52.31 H new ATOM 0 HA LYS A 65 10.507 3.328 5.650 1.00 13.23 H new ATOM 0 HB2 LYS A 65 8.174 2.218 4.021 1.00 2.14 H new ATOM 0 HB3 LYS A 65 9.245 3.448 3.379 1.00 2.14 H new ATOM 0 HG2 LYS A 65 11.194 1.920 3.659 1.00 74.43 H new ATOM 0 HG3 LYS A 65 10.148 0.693 4.346 1.00 74.43 H new ATOM 0 HD2 LYS A 65 8.930 0.450 2.228 1.00 53.13 H new ATOM 0 HD3 LYS A 65 9.772 1.819 1.530 1.00 53.13 H new ATOM 0 HE2 LYS A 65 10.702 -0.332 0.708 1.00 31.03 H new ATOM 0 HE3 LYS A 65 11.909 0.597 1.574 1.00 31.03 H new ATOM 0 HZ1 LYS A 65 11.908 -1.766 2.166 1.00 13.44 H new ATOM 0 HZ2 LYS A 65 11.596 -0.776 3.510 1.00 13.44 H new ATOM 0 HZ3 LYS A 65 10.326 -1.623 2.765 1.00 13.44 H new ATOM 692 N GLY A 66 7.631 4.502 6.526 1.00 14.15 N ATOM 693 CA GLY A 66 6.848 5.721 6.786 1.00 11.12 C ATOM 694 C GLY A 66 5.747 5.994 5.756 1.00 20.21 C ATOM 695 O GLY A 66 5.072 7.023 5.842 1.00 54.54 O ATOM 0 H GLY A 66 7.274 3.671 6.999 1.00 14.15 H new ATOM 0 HA2 GLY A 66 6.394 5.644 7.774 1.00 11.12 H new ATOM 0 HA3 GLY A 66 7.525 6.575 6.812 1.00 11.12 H new ATOM 699 N ALA A 67 5.571 5.072 4.784 1.00 75.42 N ATOM 700 CA ALA A 67 4.545 5.169 3.723 1.00 52.01 C ATOM 701 C ALA A 67 3.122 5.249 4.317 1.00 54.32 C ATOM 702 O ALA A 67 2.729 4.376 5.098 1.00 53.03 O ATOM 703 CB ALA A 67 4.669 3.985 2.753 1.00 34.14 C ATOM 0 H ALA A 67 6.144 4.231 4.714 1.00 75.42 H new ATOM 0 HA ALA A 67 4.718 6.092 3.170 1.00 52.01 H new ATOM 0 HB1 ALA A 67 3.908 4.069 1.977 1.00 34.14 H new ATOM 0 HB2 ALA A 67 5.658 3.993 2.294 1.00 34.14 H new ATOM 0 HB3 ALA A 67 4.530 3.052 3.298 1.00 34.14 H new ATOM 709 N ASP A 68 2.364 6.299 3.924 1.00 62.45 N ATOM 710 CA ASP A 68 1.034 6.602 4.490 1.00 4.23 C ATOM 711 C ASP A 68 0.011 5.547 4.085 1.00 30.23 C ATOM 712 O ASP A 68 -0.747 5.070 4.924 1.00 31.31 O ATOM 713 CB ASP A 68 0.530 8.010 4.056 1.00 51.35 C ATOM 714 CG ASP A 68 1.243 9.156 4.791 1.00 72.33 C ATOM 715 OD1 ASP A 68 0.871 9.450 5.947 1.00 31.23 O ATOM 716 OD2 ASP A 68 2.159 9.772 4.218 1.00 23.24 O ATOM 0 H ASP A 68 2.660 6.959 3.205 1.00 62.45 H new ATOM 0 HA ASP A 68 1.144 6.594 5.574 1.00 4.23 H new ATOM 0 HB2 ASP A 68 0.677 8.127 2.982 1.00 51.35 H new ATOM 0 HB3 ASP A 68 -0.542 8.079 4.240 1.00 51.35 H new ATOM 721 N VAL A 69 -0.008 5.192 2.790 1.00 64.11 N ATOM 722 CA VAL A 69 -0.997 4.242 2.227 1.00 61.31 C ATOM 723 C VAL A 69 -0.294 3.162 1.390 1.00 63.24 C ATOM 724 O VAL A 69 0.633 3.456 0.636 1.00 60.14 O ATOM 725 CB VAL A 69 -2.104 4.981 1.368 1.00 24.23 C ATOM 726 CG1 VAL A 69 -3.024 3.991 0.616 1.00 41.34 C ATOM 727 CG2 VAL A 69 -2.953 5.926 2.252 1.00 60.41 C ATOM 0 H VAL A 69 0.655 5.550 2.103 1.00 64.11 H new ATOM 0 HA VAL A 69 -1.502 3.762 3.066 1.00 61.31 H new ATOM 0 HB VAL A 69 -1.574 5.572 0.621 1.00 24.23 H new ATOM 0 HG11 VAL A 69 -3.765 4.547 0.042 1.00 41.34 H new ATOM 0 HG12 VAL A 69 -2.426 3.380 -0.060 1.00 41.34 H new ATOM 0 HG13 VAL A 69 -3.530 3.347 1.335 1.00 41.34 H new ATOM 0 HG21 VAL A 69 -3.705 6.421 1.638 1.00 60.41 H new ATOM 0 HG22 VAL A 69 -3.446 5.348 3.034 1.00 60.41 H new ATOM 0 HG23 VAL A 69 -2.307 6.676 2.708 1.00 60.41 H new ATOM 737 N VAL A 70 -0.739 1.907 1.562 1.00 24.03 N ATOM 738 CA VAL A 70 -0.271 0.748 0.785 1.00 64.40 C ATOM 739 C VAL A 70 -1.474 0.232 -0.033 1.00 53.24 C ATOM 740 O VAL A 70 -2.510 -0.104 0.548 1.00 14.45 O ATOM 741 CB VAL A 70 0.291 -0.404 1.716 1.00 43.21 C ATOM 742 CG1 VAL A 70 1.358 -1.257 0.993 1.00 62.42 C ATOM 743 CG2 VAL A 70 0.825 0.152 3.055 1.00 72.45 C ATOM 0 H VAL A 70 -1.446 1.665 2.256 1.00 24.03 H new ATOM 0 HA VAL A 70 0.551 1.051 0.137 1.00 64.40 H new ATOM 0 HB VAL A 70 -0.546 -1.062 1.948 1.00 43.21 H new ATOM 0 HG11 VAL A 70 1.718 -2.036 1.665 1.00 62.42 H new ATOM 0 HG12 VAL A 70 0.918 -1.717 0.108 1.00 62.42 H new ATOM 0 HG13 VAL A 70 2.192 -0.621 0.695 1.00 62.42 H new ATOM 0 HG21 VAL A 70 1.202 -0.669 3.665 1.00 72.45 H new ATOM 0 HG22 VAL A 70 1.632 0.859 2.860 1.00 72.45 H new ATOM 0 HG23 VAL A 70 0.019 0.659 3.586 1.00 72.45 H new ATOM 753 N VAL A 71 -1.350 0.203 -1.368 1.00 74.13 N ATOM 754 CA VAL A 71 -2.469 -0.109 -2.275 1.00 54.40 C ATOM 755 C VAL A 71 -2.238 -1.432 -3.018 1.00 31.51 C ATOM 756 O VAL A 71 -1.290 -1.546 -3.805 1.00 41.34 O ATOM 757 CB VAL A 71 -2.698 1.059 -3.295 1.00 10.45 C ATOM 758 CG1 VAL A 71 -3.742 0.694 -4.368 1.00 71.13 C ATOM 759 CG2 VAL A 71 -3.100 2.349 -2.547 1.00 15.13 C ATOM 0 H VAL A 71 -0.472 0.395 -1.851 1.00 74.13 H new ATOM 0 HA VAL A 71 -3.366 -0.220 -1.665 1.00 54.40 H new ATOM 0 HB VAL A 71 -1.757 1.233 -3.817 1.00 10.45 H new ATOM 0 HG11 VAL A 71 -3.868 1.533 -5.053 1.00 71.13 H new ATOM 0 HG12 VAL A 71 -3.402 -0.180 -4.924 1.00 71.13 H new ATOM 0 HG13 VAL A 71 -4.695 0.471 -3.888 1.00 71.13 H new ATOM 0 HG21 VAL A 71 -3.256 3.153 -3.266 1.00 15.13 H new ATOM 0 HG22 VAL A 71 -4.021 2.175 -1.991 1.00 15.13 H new ATOM 0 HG23 VAL A 71 -2.306 2.631 -1.855 1.00 15.13 H new ATOM 769 N LEU A 72 -3.131 -2.409 -2.749 1.00 20.33 N ATOM 770 CA LEU A 72 -3.125 -3.748 -3.354 1.00 44.41 C ATOM 771 C LEU A 72 -3.255 -3.660 -4.890 1.00 11.02 C ATOM 772 O LEU A 72 -4.354 -3.453 -5.424 1.00 12.23 O ATOM 773 CB LEU A 72 -4.281 -4.607 -2.746 1.00 74.44 C ATOM 774 CG LEU A 72 -4.274 -4.788 -1.190 1.00 71.12 C ATOM 775 CD1 LEU A 72 -5.519 -5.570 -0.696 1.00 54.33 C ATOM 776 CD2 LEU A 72 -2.969 -5.458 -0.710 1.00 41.22 C ATOM 0 H LEU A 72 -3.895 -2.279 -2.086 1.00 20.33 H new ATOM 0 HA LEU A 72 -2.173 -4.230 -3.131 1.00 44.41 H new ATOM 0 HB2 LEU A 72 -5.230 -4.153 -3.032 1.00 74.44 H new ATOM 0 HB3 LEU A 72 -4.249 -5.595 -3.204 1.00 74.44 H new ATOM 0 HG LEU A 72 -4.320 -3.792 -0.750 1.00 71.12 H new ATOM 0 HD11 LEU A 72 -5.477 -5.674 0.388 1.00 54.33 H new ATOM 0 HD12 LEU A 72 -6.423 -5.028 -0.973 1.00 54.33 H new ATOM 0 HD13 LEU A 72 -5.534 -6.558 -1.155 1.00 54.33 H new ATOM 0 HD21 LEU A 72 -2.995 -5.570 0.374 1.00 41.22 H new ATOM 0 HD22 LEU A 72 -2.872 -6.440 -1.174 1.00 41.22 H new ATOM 0 HD23 LEU A 72 -2.117 -4.838 -0.991 1.00 41.22 H new ATOM 788 N THR A 73 -2.101 -3.735 -5.577 1.00 13.44 N ATOM 789 CA THR A 73 -2.042 -3.839 -7.045 1.00 5.45 C ATOM 790 C THR A 73 -2.309 -5.288 -7.470 1.00 60.25 C ATOM 791 O THR A 73 -2.898 -5.540 -8.527 1.00 65.44 O ATOM 792 CB THR A 73 -0.676 -3.339 -7.614 1.00 60.41 C ATOM 793 OG1 THR A 73 -0.698 -3.353 -9.050 1.00 61.13 O ATOM 794 CG2 THR A 73 0.535 -4.140 -7.102 1.00 34.13 C ATOM 0 H THR A 73 -1.184 -3.725 -5.130 1.00 13.44 H new ATOM 0 HA THR A 73 -2.814 -3.191 -7.460 1.00 5.45 H new ATOM 0 HB THR A 73 -0.552 -2.319 -7.250 1.00 60.41 H new ATOM 0 HG1 THR A 73 0.163 -3.036 -9.393 1.00 61.13 H new ATOM 0 HG21 THR A 73 1.449 -3.737 -7.539 1.00 34.13 H new ATOM 0 HG22 THR A 73 0.588 -4.065 -6.016 1.00 34.13 H new ATOM 0 HG23 THR A 73 0.427 -5.186 -7.388 1.00 34.13 H new ATOM 939 N GLY A 83 0.965 -11.745 -3.497 1.00 14.43 N ATOM 940 CA GLY A 83 0.867 -10.601 -2.584 1.00 22.34 C ATOM 941 C GLY A 83 1.838 -9.478 -2.951 1.00 22.12 C ATOM 942 O GLY A 83 3.056 -9.643 -2.819 1.00 64.12 O ATOM 0 HA2 GLY A 83 -0.152 -10.215 -2.597 1.00 22.34 H new ATOM 0 HA3 GLY A 83 1.069 -10.934 -1.566 1.00 22.34 H new ATOM 946 N THR A 84 1.293 -8.344 -3.438 1.00 51.34 N ATOM 947 CA THR A 84 2.071 -7.140 -3.811 1.00 33.03 C ATOM 948 C THR A 84 1.174 -5.892 -3.697 1.00 23.21 C ATOM 949 O THR A 84 -0.005 -5.923 -4.083 1.00 31.01 O ATOM 950 CB THR A 84 2.647 -7.243 -5.269 1.00 3.42 C ATOM 951 OG1 THR A 84 3.466 -8.409 -5.389 1.00 43.32 O ATOM 952 CG2 THR A 84 3.492 -6.025 -5.684 1.00 41.44 C ATOM 0 H THR A 84 0.290 -8.235 -3.586 1.00 51.34 H new ATOM 0 HA THR A 84 2.915 -7.062 -3.125 1.00 33.03 H new ATOM 0 HB THR A 84 1.780 -7.290 -5.928 1.00 3.42 H new ATOM 0 HG1 THR A 84 4.389 -8.186 -5.148 1.00 43.32 H new ATOM 0 HG21 THR A 84 3.857 -6.165 -6.702 1.00 41.44 H new ATOM 0 HG22 THR A 84 2.879 -5.125 -5.639 1.00 41.44 H new ATOM 0 HG23 THR A 84 4.339 -5.922 -5.006 1.00 41.44 H new ATOM 960 N ALA A 85 1.749 -4.801 -3.172 1.00 23.14 N ATOM 961 CA ALA A 85 1.062 -3.521 -3.016 1.00 40.03 C ATOM 962 C ALA A 85 2.059 -2.364 -3.140 1.00 44.22 C ATOM 963 O ALA A 85 3.187 -2.451 -2.642 1.00 40.12 O ATOM 964 CB ALA A 85 0.330 -3.470 -1.671 1.00 2.40 C ATOM 0 H ALA A 85 2.714 -4.787 -2.842 1.00 23.14 H new ATOM 0 HA ALA A 85 0.322 -3.420 -3.810 1.00 40.03 H new ATOM 0 HB1 ALA A 85 -0.177 -2.511 -1.569 1.00 2.40 H new ATOM 0 HB2 ALA A 85 -0.404 -4.275 -1.625 1.00 2.40 H new ATOM 0 HB3 ALA A 85 1.049 -3.588 -0.861 1.00 2.40 H new ATOM 970 N ASP A 86 1.631 -1.281 -3.806 1.00 25.11 N ATOM 971 CA ASP A 86 2.464 -0.078 -3.998 1.00 50.30 C ATOM 972 C ASP A 86 2.448 0.766 -2.719 1.00 31.25 C ATOM 973 O ASP A 86 1.457 0.765 -1.990 1.00 43.12 O ATOM 974 CB ASP A 86 1.948 0.781 -5.178 1.00 72.22 C ATOM 975 CG ASP A 86 1.636 -0.027 -6.437 1.00 62.11 C ATOM 976 OD1 ASP A 86 0.513 -0.541 -6.548 1.00 74.31 O ATOM 977 OD2 ASP A 86 2.494 -0.142 -7.324 1.00 52.43 O ATOM 0 H ASP A 86 0.704 -1.211 -4.225 1.00 25.11 H new ATOM 0 HA ASP A 86 3.480 -0.403 -4.224 1.00 50.30 H new ATOM 0 HB2 ASP A 86 1.048 1.310 -4.864 1.00 72.22 H new ATOM 0 HB3 ASP A 86 2.695 1.538 -5.419 1.00 72.22 H new ATOM 982 N ILE A 87 3.536 1.498 -2.459 1.00 45.14 N ATOM 983 CA ILE A 87 3.645 2.366 -1.270 1.00 72.23 C ATOM 984 C ILE A 87 3.533 3.851 -1.672 1.00 35.41 C ATOM 985 O ILE A 87 4.144 4.308 -2.662 1.00 0.33 O ATOM 986 CB ILE A 87 4.959 2.079 -0.446 1.00 31.32 C ATOM 987 CG1 ILE A 87 6.225 2.108 -1.355 1.00 54.50 C ATOM 988 CG2 ILE A 87 4.837 0.730 0.297 1.00 2.33 C ATOM 989 CD1 ILE A 87 7.550 1.895 -0.640 1.00 11.24 C ATOM 0 H ILE A 87 4.362 1.510 -3.057 1.00 45.14 H new ATOM 0 HA ILE A 87 2.810 2.132 -0.609 1.00 72.23 H new ATOM 0 HB ILE A 87 5.077 2.873 0.291 1.00 31.32 H new ATOM 0 HG12 ILE A 87 6.118 1.340 -2.121 1.00 54.50 H new ATOM 0 HG13 ILE A 87 6.260 3.069 -1.869 1.00 54.50 H new ATOM 0 HG21 ILE A 87 5.750 0.542 0.862 1.00 2.33 H new ATOM 0 HG22 ILE A 87 3.988 0.766 0.980 1.00 2.33 H new ATOM 0 HG23 ILE A 87 4.687 -0.071 -0.426 1.00 2.33 H new ATOM 0 HD11 ILE A 87 8.364 1.934 -1.364 1.00 11.24 H new ATOM 0 HD12 ILE A 87 7.690 2.677 0.107 1.00 11.24 H new ATOM 0 HD13 ILE A 87 7.547 0.921 -0.150 1.00 11.24 H new ATOM 1001 N TYR A 88 2.730 4.591 -0.884 1.00 1.20 N ATOM 1002 CA TYR A 88 2.321 5.971 -1.178 1.00 14.40 C ATOM 1003 C TYR A 88 2.466 6.855 0.058 1.00 13.41 C ATOM 1004 O TYR A 88 2.293 6.395 1.199 1.00 42.05 O ATOM 1005 CB TYR A 88 0.841 6.023 -1.652 1.00 42.40 C ATOM 1006 CG TYR A 88 0.579 5.307 -2.978 1.00 10.43 C ATOM 1007 CD1 TYR A 88 0.818 5.940 -4.194 1.00 54.04 C ATOM 1008 CD2 TYR A 88 0.111 3.997 -3.016 1.00 52.22 C ATOM 1009 CE1 TYR A 88 0.599 5.295 -5.393 1.00 3.31 C ATOM 1010 CE2 TYR A 88 -0.110 3.357 -4.213 1.00 3.41 C ATOM 1011 CZ TYR A 88 0.136 4.003 -5.398 1.00 54.04 C ATOM 1012 OH TYR A 88 -0.091 3.355 -6.594 1.00 53.05 O ATOM 0 H TYR A 88 2.342 4.237 -0.010 1.00 1.20 H new ATOM 0 HA TYR A 88 2.972 6.339 -1.971 1.00 14.40 H new ATOM 0 HB2 TYR A 88 0.209 5.580 -0.882 1.00 42.40 H new ATOM 0 HB3 TYR A 88 0.540 7.066 -1.750 1.00 42.40 H new ATOM 0 HD1 TYR A 88 1.182 6.957 -4.199 1.00 54.04 H new ATOM 0 HD2 TYR A 88 -0.082 3.475 -2.091 1.00 52.22 H new ATOM 0 HE1 TYR A 88 0.791 5.805 -6.325 1.00 3.31 H new ATOM 0 HE2 TYR A 88 -0.479 2.342 -4.220 1.00 3.41 H new ATOM 0 HH TYR A 88 -0.416 2.447 -6.418 1.00 53.05 H new ATOM 1022 N LYS A 89 2.760 8.135 -0.199 1.00 13.05 N ATOM 1023 CA LYS A 89 2.776 9.192 0.825 1.00 50.20 C ATOM 1024 C LYS A 89 1.641 10.174 0.545 1.00 0.34 C ATOM 1025 O LYS A 89 1.395 10.514 -0.613 1.00 5.24 O ATOM 1026 CB LYS A 89 4.134 9.936 0.813 1.00 25.23 C ATOM 1027 CG LYS A 89 5.343 9.061 1.178 1.00 43.04 C ATOM 1028 CD LYS A 89 5.257 8.477 2.605 1.00 24.24 C ATOM 1029 CE LYS A 89 5.454 9.522 3.711 1.00 11.34 C ATOM 1030 NZ LYS A 89 6.805 10.121 3.658 1.00 30.30 N ATOM 0 H LYS A 89 2.996 8.472 -1.132 1.00 13.05 H new ATOM 0 HA LYS A 89 2.640 8.742 1.809 1.00 50.20 H new ATOM 0 HB2 LYS A 89 4.294 10.359 -0.179 1.00 25.23 H new ATOM 0 HB3 LYS A 89 4.082 10.772 1.511 1.00 25.23 H new ATOM 0 HG2 LYS A 89 5.422 8.244 0.461 1.00 43.04 H new ATOM 0 HG3 LYS A 89 6.254 9.653 1.088 1.00 43.04 H new ATOM 0 HD2 LYS A 89 4.285 8.001 2.736 1.00 24.24 H new ATOM 0 HD3 LYS A 89 6.011 7.697 2.715 1.00 24.24 H new ATOM 0 HE2 LYS A 89 4.703 10.306 3.610 1.00 11.34 H new ATOM 0 HE3 LYS A 89 5.300 9.056 4.684 1.00 11.34 H new ATOM 0 HZ1 LYS A 89 6.978 10.665 4.527 1.00 30.30 H new ATOM 0 HZ2 LYS A 89 7.516 9.367 3.574 1.00 30.30 H new ATOM 0 HZ3 LYS A 89 6.872 10.753 2.835 1.00 30.30 H new ATOM 1044 N LYS A 90 0.951 10.622 1.600 1.00 1.54 N ATOM 1045 CA LYS A 90 -0.135 11.592 1.468 1.00 44.41 C ATOM 1046 C LYS A 90 0.460 12.978 1.213 1.00 53.50 C ATOM 1047 O LYS A 90 1.169 13.518 2.073 1.00 12.21 O ATOM 1048 CB LYS A 90 -1.053 11.595 2.714 1.00 62.21 C ATOM 1049 CG LYS A 90 -2.314 12.475 2.542 1.00 15.03 C ATOM 1050 CD LYS A 90 -3.268 12.434 3.757 1.00 53.45 C ATOM 1051 CE LYS A 90 -4.454 13.408 3.602 1.00 32.41 C ATOM 1052 NZ LYS A 90 -5.207 13.193 2.331 1.00 13.14 N ATOM 0 H LYS A 90 1.129 10.324 2.559 1.00 1.54 H new ATOM 0 HA LYS A 90 -0.760 11.308 0.622 1.00 44.41 H new ATOM 0 HB2 LYS A 90 -1.359 10.572 2.934 1.00 62.21 H new ATOM 0 HB3 LYS A 90 -0.485 11.950 3.574 1.00 62.21 H new ATOM 0 HG2 LYS A 90 -2.006 13.506 2.367 1.00 15.03 H new ATOM 0 HG3 LYS A 90 -2.856 12.149 1.654 1.00 15.03 H new ATOM 0 HD2 LYS A 90 -3.647 11.420 3.884 1.00 53.45 H new ATOM 0 HD3 LYS A 90 -2.712 12.682 4.661 1.00 53.45 H new ATOM 0 HE2 LYS A 90 -5.132 13.288 4.447 1.00 32.41 H new ATOM 0 HE3 LYS A 90 -4.085 14.433 3.633 1.00 32.41 H new ATOM 0 HZ1 LYS A 90 -6.228 13.256 2.518 1.00 13.14 H new ATOM 0 HZ2 LYS A 90 -4.936 13.921 1.640 1.00 13.14 H new ATOM 0 HZ3 LYS A 90 -4.982 12.252 1.949 1.00 13.14 H new ATOM 1066 N LYS A 91 0.219 13.490 -0.006 1.00 61.41 N ATOM 1067 CA LYS A 91 0.680 14.806 -0.460 1.00 20.43 C ATOM 1068 C LYS A 91 0.048 15.919 0.396 1.00 50.41 C ATOM 1069 O LYS A 91 -1.012 16.460 0.061 1.00 33.13 O ATOM 1070 CB LYS A 91 0.348 14.998 -1.971 1.00 14.13 C ATOM 1071 CG LYS A 91 0.926 13.899 -2.892 1.00 51.30 C ATOM 1072 CD LYS A 91 0.498 14.022 -4.386 1.00 12.14 C ATOM 1073 CE LYS A 91 1.200 15.153 -5.165 1.00 40.02 C ATOM 1074 NZ LYS A 91 0.807 16.513 -4.712 1.00 30.42 N ATOM 0 H LYS A 91 -0.313 12.987 -0.716 1.00 61.41 H new ATOM 0 HA LYS A 91 1.762 14.865 -0.340 1.00 20.43 H new ATOM 0 HB2 LYS A 91 -0.735 15.026 -2.093 1.00 14.13 H new ATOM 0 HB3 LYS A 91 0.730 15.966 -2.295 1.00 14.13 H new ATOM 0 HG2 LYS A 91 2.014 13.929 -2.835 1.00 51.30 H new ATOM 0 HG3 LYS A 91 0.613 12.925 -2.516 1.00 51.30 H new ATOM 0 HD2 LYS A 91 0.699 13.075 -4.887 1.00 12.14 H new ATOM 0 HD3 LYS A 91 -0.579 14.183 -4.429 1.00 12.14 H new ATOM 0 HE2 LYS A 91 2.279 15.041 -5.060 1.00 40.02 H new ATOM 0 HE3 LYS A 91 0.970 15.051 -6.226 1.00 40.02 H new ATOM 0 HZ1 LYS A 91 0.719 17.141 -5.536 1.00 30.42 H new ATOM 0 HZ2 LYS A 91 -0.106 16.463 -4.216 1.00 30.42 H new ATOM 0 HZ3 LYS A 91 1.532 16.887 -4.067 1.00 30.42 H new