USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= -1.32 X(o=-1.3,f=-1) USER MOD Single : A 80 SER OG : rot 88:sc= 0.821 USER MOD Single : A 90 ASN : amide:sc= 1.14 K(o=1.1,f=-0.025) USER MOD Single : A 92 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.42) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 96 THR OG1 : rot 97:sc= 0.138 USER MOD Single : A 108 TYR OH : rot 165:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.174 F(o=-0.65,f=0.17) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 -4.163 10.093 -11.909 1.00 11.00 N ATOM 2 CA MET A 65 -3.887 11.438 -11.437 1.00 43.05 C ATOM 3 C MET A 65 -4.687 12.458 -12.220 1.00 73.35 C ATOM 4 O MET A 65 -4.616 12.508 -13.441 1.00 13.14 O ATOM 5 CB MET A 65 -2.376 11.781 -11.475 1.00 13.52 C ATOM 6 CG MET A 65 -1.682 11.611 -12.829 1.00 45.03 C ATOM 7 SD MET A 65 -1.521 9.878 -13.324 1.00 3.32 S ATOM 8 CE MET A 65 -0.716 10.059 -14.903 1.00 34.10 C ATOM 0 HA MET A 65 -4.196 11.476 -10.392 1.00 43.05 H new ATOM 0 HB2 MET A 65 -2.250 12.814 -11.152 1.00 13.52 H new ATOM 0 HB3 MET A 65 -1.863 11.154 -10.745 1.00 13.52 H new ATOM 0 HG2 MET A 65 -2.245 12.150 -13.591 1.00 45.03 H new ATOM 0 HG3 MET A 65 -0.692 12.064 -12.784 1.00 45.03 H new ATOM 0 HE1 MET A 65 -0.546 9.075 -15.340 1.00 34.10 H new ATOM 0 HE2 MET A 65 -1.348 10.647 -15.568 1.00 34.10 H new ATOM 0 HE3 MET A 65 0.239 10.566 -14.768 1.00 34.10 H new ATOM 18 N SER A 66 -5.478 13.230 -11.518 1.00 75.14 N ATOM 19 CA SER A 66 -6.250 14.304 -12.118 1.00 32.22 C ATOM 20 C SER A 66 -5.908 15.624 -11.438 1.00 11.41 C ATOM 21 O SER A 66 -6.339 16.700 -11.860 1.00 44.10 O ATOM 22 CB SER A 66 -7.745 14.012 -11.988 1.00 64.31 C ATOM 23 OG SER A 66 -8.066 12.751 -12.567 1.00 32.34 O ATOM 0 H SER A 66 -5.609 13.136 -10.511 1.00 75.14 H new ATOM 0 HA SER A 66 -6.001 14.376 -13.177 1.00 32.22 H new ATOM 0 HB2 SER A 66 -8.031 14.018 -10.936 1.00 64.31 H new ATOM 0 HB3 SER A 66 -8.318 14.799 -12.479 1.00 64.31 H new ATOM 0 HG SER A 66 -9.027 12.582 -12.472 1.00 32.34 H new ATOM 29 N GLY A 67 -5.119 15.527 -10.393 1.00 60.52 N ATOM 30 CA GLY A 67 -4.711 16.670 -9.646 1.00 71.24 C ATOM 31 C GLY A 67 -3.473 16.347 -8.874 1.00 20.53 C ATOM 32 O GLY A 67 -2.812 15.342 -9.162 1.00 30.32 O ATOM 0 H GLY A 67 -4.746 14.644 -10.044 1.00 60.52 H new ATOM 0 HA2 GLY A 67 -4.525 17.508 -10.317 1.00 71.24 H new ATOM 0 HA3 GLY A 67 -5.506 16.976 -8.966 1.00 71.24 H new ATOM 36 N SER A 68 -3.155 17.151 -7.920 1.00 43.12 N ATOM 37 CA SER A 68 -1.999 16.924 -7.101 1.00 61.11 C ATOM 38 C SER A 68 -2.424 16.802 -5.644 1.00 55.53 C ATOM 39 O SER A 68 -1.985 15.902 -4.922 1.00 32.21 O ATOM 40 CB SER A 68 -1.014 18.078 -7.281 1.00 53.12 C ATOM 41 OG SER A 68 -0.733 18.289 -8.665 1.00 45.11 O ATOM 0 H SER A 68 -3.685 17.988 -7.679 1.00 43.12 H new ATOM 0 HA SER A 68 -1.509 15.997 -7.399 1.00 61.11 H new ATOM 0 HB2 SER A 68 -1.428 18.988 -6.846 1.00 53.12 H new ATOM 0 HB3 SER A 68 -0.090 17.861 -6.746 1.00 53.12 H new ATOM 0 HG SER A 68 -0.102 19.033 -8.761 1.00 45.11 H new ATOM 47 N GLY A 69 -3.315 17.689 -5.224 1.00 24.41 N ATOM 48 CA GLY A 69 -3.759 17.695 -3.854 1.00 70.44 C ATOM 49 C GLY A 69 -2.690 18.262 -2.954 1.00 63.31 C ATOM 50 O GLY A 69 -1.814 19.001 -3.422 1.00 0.13 O ATOM 0 H GLY A 69 -3.737 18.406 -5.814 1.00 24.41 H new ATOM 0 HA2 GLY A 69 -4.670 18.287 -3.764 1.00 70.44 H new ATOM 0 HA3 GLY A 69 -4.005 16.680 -3.541 1.00 70.44 H new ATOM 54 N ARG A 70 -2.739 17.927 -1.687 1.00 33.44 N ATOM 55 CA ARG A 70 -1.729 18.389 -0.748 1.00 74.24 C ATOM 56 C ARG A 70 -0.423 17.648 -0.954 1.00 53.25 C ATOM 57 O ARG A 70 0.663 18.252 -0.955 1.00 52.52 O ATOM 58 CB ARG A 70 -2.195 18.244 0.703 1.00 31.51 C ATOM 59 CG ARG A 70 -2.016 19.502 1.529 1.00 23.34 C ATOM 60 CD ARG A 70 -2.867 20.650 1.017 1.00 41.13 C ATOM 61 NE ARG A 70 -2.509 21.914 1.664 1.00 54.52 N ATOM 62 CZ ARG A 70 -3.086 23.092 1.413 1.00 53.42 C ATOM 63 NH1 ARG A 70 -4.175 23.156 0.651 1.00 51.21 N ATOM 64 NH2 ARG A 70 -2.589 24.198 1.947 1.00 65.43 N ATOM 0 H ARG A 70 -3.463 17.338 -1.277 1.00 33.44 H new ATOM 0 HA ARG A 70 -1.568 19.449 -0.944 1.00 74.24 H new ATOM 0 HB2 ARG A 70 -3.248 17.962 0.711 1.00 31.51 H new ATOM 0 HB3 ARG A 70 -1.643 17.430 1.173 1.00 31.51 H new ATOM 0 HG2 ARG A 70 -2.277 19.293 2.567 1.00 23.34 H new ATOM 0 HG3 ARG A 70 -0.967 19.796 1.517 1.00 23.34 H new ATOM 0 HD2 ARG A 70 -2.742 20.744 -0.062 1.00 41.13 H new ATOM 0 HD3 ARG A 70 -3.920 20.433 1.198 1.00 41.13 H new ATOM 0 HE ARG A 70 -1.763 21.893 2.359 1.00 54.52 H new ATOM 0 HH11 ARG A 70 -4.572 22.303 0.256 1.00 51.21 H new ATOM 0 HH12 ARG A 70 -4.613 24.058 0.462 1.00 51.21 H new ATOM 0 HH21 ARG A 70 -1.767 24.149 2.549 1.00 65.43 H new ATOM 0 HH22 ARG A 70 -3.028 25.098 1.756 1.00 65.43 H new ATOM 78 N GLY A 71 -0.519 16.364 -1.146 1.00 32.31 N ATOM 79 CA GLY A 71 0.655 15.575 -1.341 1.00 24.03 C ATOM 80 C GLY A 71 0.609 14.326 -0.527 1.00 34.41 C ATOM 81 O GLY A 71 0.865 14.357 0.690 1.00 73.20 O ATOM 0 H GLY A 71 -1.397 15.845 -1.171 1.00 32.31 H new ATOM 0 HA2 GLY A 71 0.754 15.321 -2.396 1.00 24.03 H new ATOM 0 HA3 GLY A 71 1.536 16.157 -1.069 1.00 24.03 H new ATOM 85 N ARG A 72 0.249 13.237 -1.186 1.00 73.04 N ATOM 86 CA ARG A 72 0.143 11.913 -0.586 1.00 41.41 C ATOM 87 C ARG A 72 -0.984 11.887 0.455 1.00 11.43 C ATOM 88 O ARG A 72 -1.955 12.641 0.347 1.00 40.53 O ATOM 89 CB ARG A 72 1.485 11.439 0.012 1.00 14.25 C ATOM 90 CG ARG A 72 2.642 11.427 -0.973 1.00 45.44 C ATOM 91 CD ARG A 72 3.882 10.817 -0.351 1.00 71.33 C ATOM 92 NE ARG A 72 3.751 9.366 -0.140 1.00 34.34 N ATOM 93 CZ ARG A 72 4.466 8.652 0.741 1.00 3.44 C ATOM 94 NH1 ARG A 72 5.204 9.262 1.663 1.00 63.12 N ATOM 95 NH2 ARG A 72 4.413 7.332 0.720 1.00 52.40 N ATOM 0 H ARG A 72 0.016 13.247 -2.179 1.00 73.04 H new ATOM 0 HA ARG A 72 -0.108 11.206 -1.377 1.00 41.41 H new ATOM 0 HB2 ARG A 72 1.744 12.086 0.850 1.00 14.25 H new ATOM 0 HB3 ARG A 72 1.355 10.434 0.413 1.00 14.25 H new ATOM 0 HG2 ARG A 72 2.361 10.861 -1.862 1.00 45.44 H new ATOM 0 HG3 ARG A 72 2.858 12.445 -1.298 1.00 45.44 H new ATOM 0 HD2 ARG A 72 4.740 11.011 -0.994 1.00 71.33 H new ATOM 0 HD3 ARG A 72 4.082 11.303 0.604 1.00 71.33 H new ATOM 0 HE ARG A 72 3.065 8.867 -0.706 1.00 34.34 H new ATOM 0 HH11 ARG A 72 5.229 10.281 1.704 1.00 63.12 H new ATOM 0 HH12 ARG A 72 5.745 8.711 2.330 1.00 63.12 H new ATOM 0 HH21 ARG A 72 3.828 6.856 0.033 1.00 52.40 H new ATOM 0 HH22 ARG A 72 4.957 6.789 1.390 1.00 52.40 H new ATOM 109 N GLY A 73 -0.872 11.011 1.430 1.00 41.14 N ATOM 110 CA GLY A 73 -1.932 10.820 2.397 1.00 14.04 C ATOM 111 C GLY A 73 -2.641 9.543 2.066 1.00 2.05 C ATOM 112 O GLY A 73 -3.435 9.006 2.838 1.00 73.54 O ATOM 0 H GLY A 73 -0.055 10.418 1.574 1.00 41.14 H new ATOM 0 HA2 GLY A 73 -1.523 10.777 3.406 1.00 14.04 H new ATOM 0 HA3 GLY A 73 -2.627 11.659 2.370 1.00 14.04 H new ATOM 116 N ALA A 74 -2.338 9.103 0.896 1.00 34.04 N ATOM 117 CA ALA A 74 -2.762 7.906 0.277 1.00 24.32 C ATOM 118 C ALA A 74 -1.986 7.891 -0.985 1.00 44.01 C ATOM 119 O ALA A 74 -1.393 8.922 -1.354 1.00 54.34 O ATOM 120 CB ALA A 74 -4.260 7.908 -0.020 1.00 45.53 C ATOM 0 H ALA A 74 -1.718 9.636 0.286 1.00 34.04 H new ATOM 0 HA ALA A 74 -2.599 7.034 0.910 1.00 24.32 H new ATOM 0 HB1 ALA A 74 -4.538 6.967 -0.495 1.00 45.53 H new ATOM 0 HB2 ALA A 74 -4.815 8.022 0.911 1.00 45.53 H new ATOM 0 HB3 ALA A 74 -4.497 8.736 -0.688 1.00 45.53 H new ATOM 126 N ILE A 75 -1.944 6.801 -1.630 1.00 53.34 N ATOM 127 CA ILE A 75 -1.188 6.700 -2.824 1.00 21.44 C ATOM 128 C ILE A 75 -2.108 6.961 -4.001 1.00 21.12 C ATOM 129 O ILE A 75 -3.209 6.411 -4.081 1.00 32.31 O ATOM 130 CB ILE A 75 -0.487 5.327 -2.880 1.00 24.14 C ATOM 131 CG1 ILE A 75 0.347 5.198 -1.592 1.00 14.14 C ATOM 132 CG2 ILE A 75 0.410 5.223 -4.119 1.00 4.21 C ATOM 133 CD1 ILE A 75 0.990 3.867 -1.358 1.00 31.14 C ATOM 0 H ILE A 75 -2.429 5.947 -1.354 1.00 53.34 H new ATOM 0 HA ILE A 75 -0.395 7.447 -2.859 1.00 21.44 H new ATOM 0 HB ILE A 75 -1.219 4.523 -2.950 1.00 24.14 H new ATOM 0 HG12 ILE A 75 1.128 5.958 -1.611 1.00 14.14 H new ATOM 0 HG13 ILE A 75 -0.297 5.423 -0.742 1.00 14.14 H new ATOM 0 HG21 ILE A 75 0.894 4.246 -4.137 1.00 4.21 H new ATOM 0 HG22 ILE A 75 -0.195 5.345 -5.017 1.00 4.21 H new ATOM 0 HG23 ILE A 75 1.170 6.004 -4.085 1.00 4.21 H new ATOM 0 HD11 ILE A 75 1.550 3.893 -0.423 1.00 31.14 H new ATOM 0 HD12 ILE A 75 0.221 3.097 -1.299 1.00 31.14 H new ATOM 0 HD13 ILE A 75 1.668 3.641 -2.181 1.00 31.14 H new ATOM 145 N ASP A 76 -1.698 7.863 -4.851 1.00 71.44 N ATOM 146 CA ASP A 76 -2.507 8.300 -5.986 1.00 4.13 C ATOM 147 C ASP A 76 -2.318 7.375 -7.174 1.00 15.32 C ATOM 148 O ASP A 76 -3.264 7.089 -7.920 1.00 1.10 O ATOM 149 CB ASP A 76 -2.182 9.758 -6.337 1.00 24.21 C ATOM 150 CG ASP A 76 -2.933 10.270 -7.543 1.00 20.41 C ATOM 151 OD1 ASP A 76 -2.297 10.538 -8.572 1.00 1.10 O ATOM 152 OD2 ASP A 76 -4.180 10.426 -7.477 1.00 73.00 O ATOM 0 H ASP A 76 -0.791 8.325 -4.787 1.00 71.44 H new ATOM 0 HA ASP A 76 -3.560 8.251 -5.708 1.00 4.13 H new ATOM 0 HB2 ASP A 76 -2.414 10.390 -5.480 1.00 24.21 H new ATOM 0 HB3 ASP A 76 -1.111 9.849 -6.520 1.00 24.21 H new ATOM 157 N ARG A 77 -1.111 6.891 -7.316 1.00 74.33 N ATOM 158 CA ARG A 77 -0.770 5.909 -8.334 1.00 21.12 C ATOM 159 C ARG A 77 -1.146 4.535 -7.803 1.00 11.20 C ATOM 160 O ARG A 77 -1.560 4.402 -6.637 1.00 2.01 O ATOM 161 CB ARG A 77 0.755 5.925 -8.566 1.00 63.51 C ATOM 162 CG ARG A 77 1.303 7.231 -9.095 1.00 13.34 C ATOM 163 CD ARG A 77 1.159 7.353 -10.601 1.00 34.24 C ATOM 164 NE ARG A 77 2.101 6.456 -11.301 1.00 14.41 N ATOM 165 CZ ARG A 77 2.205 6.321 -12.628 1.00 42.53 C ATOM 166 NH1 ARG A 77 1.370 6.970 -13.441 1.00 62.43 N ATOM 167 NH2 ARG A 77 3.136 5.527 -13.136 1.00 13.51 N ATOM 0 H ARG A 77 -0.324 7.165 -6.727 1.00 74.33 H new ATOM 0 HA ARG A 77 -1.294 6.135 -9.263 1.00 21.12 H new ATOM 0 HB2 ARG A 77 1.254 5.693 -7.625 1.00 63.51 H new ATOM 0 HB3 ARG A 77 1.010 5.130 -9.267 1.00 63.51 H new ATOM 0 HG2 ARG A 77 0.784 8.060 -8.615 1.00 13.34 H new ATOM 0 HG3 ARG A 77 2.356 7.315 -8.826 1.00 13.34 H new ATOM 0 HD2 ARG A 77 0.137 7.111 -10.892 1.00 34.24 H new ATOM 0 HD3 ARG A 77 1.341 8.384 -10.904 1.00 34.24 H new ATOM 0 HE ARG A 77 2.725 5.892 -10.724 1.00 14.41 H new ATOM 0 HH11 ARG A 77 0.646 7.574 -13.052 1.00 62.43 H new ATOM 0 HH12 ARG A 77 1.455 6.862 -14.452 1.00 62.43 H new ATOM 0 HH21 ARG A 77 3.769 5.022 -12.516 1.00 13.51 H new ATOM 0 HH22 ARG A 77 3.219 5.421 -14.147 1.00 13.51 H new ATOM 181 N GLU A 78 -1.037 3.529 -8.631 1.00 1.22 N ATOM 182 CA GLU A 78 -1.159 2.167 -8.149 1.00 63.23 C ATOM 183 C GLU A 78 0.011 1.916 -7.256 1.00 41.23 C ATOM 184 O GLU A 78 1.149 2.230 -7.634 1.00 65.11 O ATOM 185 CB GLU A 78 -1.156 1.150 -9.305 1.00 34.11 C ATOM 186 CG GLU A 78 -2.354 0.194 -9.326 1.00 24.15 C ATOM 187 CD GLU A 78 -2.292 -0.915 -8.265 1.00 62.13 C ATOM 188 OE1 GLU A 78 -1.441 -0.875 -7.346 1.00 62.01 O ATOM 189 OE2 GLU A 78 -3.101 -1.866 -8.341 1.00 74.50 O ATOM 0 H GLU A 78 -0.866 3.619 -9.633 1.00 1.22 H new ATOM 0 HA GLU A 78 -2.105 2.047 -7.621 1.00 63.23 H new ATOM 0 HB2 GLU A 78 -1.128 1.695 -10.249 1.00 34.11 H new ATOM 0 HB3 GLU A 78 -0.241 0.561 -9.249 1.00 34.11 H new ATOM 0 HG2 GLU A 78 -3.267 0.771 -9.180 1.00 24.15 H new ATOM 0 HG3 GLU A 78 -2.421 -0.265 -10.312 1.00 24.15 H new ATOM 196 N GLN A 79 -0.253 1.392 -6.080 1.00 54.23 N ATOM 197 CA GLN A 79 0.791 1.112 -5.129 1.00 53.44 C ATOM 198 C GLN A 79 1.778 0.163 -5.746 1.00 51.23 C ATOM 199 O GLN A 79 2.958 0.380 -5.667 1.00 13.05 O ATOM 200 CB GLN A 79 0.240 0.503 -3.853 1.00 30.35 C ATOM 201 CG GLN A 79 -0.803 1.345 -3.159 1.00 43.05 C ATOM 202 CD GLN A 79 -1.191 0.765 -1.821 1.00 24.51 C ATOM 203 OE1 GLN A 79 -1.144 -0.446 -1.620 1.00 42.02 O ATOM 204 NE2 GLN A 79 -1.584 1.609 -0.901 1.00 45.23 N ATOM 0 H GLN A 79 -1.191 1.151 -5.761 1.00 54.23 H new ATOM 0 HA GLN A 79 1.275 2.054 -4.870 1.00 53.44 H new ATOM 0 HB2 GLN A 79 -0.193 -0.470 -4.087 1.00 30.35 H new ATOM 0 HB3 GLN A 79 1.065 0.327 -3.163 1.00 30.35 H new ATOM 0 HG2 GLN A 79 -0.420 2.356 -3.020 1.00 43.05 H new ATOM 0 HG3 GLN A 79 -1.687 1.423 -3.792 1.00 43.05 H new ATOM 0 HE21 GLN A 79 -1.610 2.608 -1.103 1.00 45.23 H new ATOM 0 HE22 GLN A 79 -1.864 1.267 0.018 1.00 45.23 H new ATOM 213 N SER A 80 1.262 -0.827 -6.451 1.00 43.40 N ATOM 214 CA SER A 80 2.074 -1.846 -7.077 1.00 74.12 C ATOM 215 C SER A 80 3.040 -1.211 -8.090 1.00 34.02 C ATOM 216 O SER A 80 4.248 -1.486 -8.078 1.00 13.21 O ATOM 217 CB SER A 80 1.149 -2.849 -7.756 1.00 12.45 C ATOM 218 OG SER A 80 0.073 -3.193 -6.879 1.00 63.43 O ATOM 0 H SER A 80 0.260 -0.945 -6.604 1.00 43.40 H new ATOM 0 HA SER A 80 2.677 -2.359 -6.328 1.00 74.12 H new ATOM 0 HB2 SER A 80 0.755 -2.425 -8.680 1.00 12.45 H new ATOM 0 HB3 SER A 80 1.707 -3.745 -8.029 1.00 12.45 H new ATOM 0 HG SER A 80 -0.662 -2.556 -6.998 1.00 63.43 H new ATOM 224 N ALA A 81 2.512 -0.305 -8.903 1.00 72.54 N ATOM 225 CA ALA A 81 3.301 0.375 -9.908 1.00 11.53 C ATOM 226 C ALA A 81 4.322 1.275 -9.241 1.00 55.33 C ATOM 227 O ALA A 81 5.494 1.247 -9.580 1.00 25.54 O ATOM 228 CB ALA A 81 2.404 1.175 -10.841 1.00 1.11 C ATOM 0 H ALA A 81 1.531 -0.026 -8.881 1.00 72.54 H new ATOM 0 HA ALA A 81 3.829 -0.369 -10.505 1.00 11.53 H new ATOM 0 HB1 ALA A 81 3.015 1.679 -11.590 1.00 1.11 H new ATOM 0 HB2 ALA A 81 1.703 0.503 -11.337 1.00 1.11 H new ATOM 0 HB3 ALA A 81 1.850 1.917 -10.266 1.00 1.11 H new ATOM 234 N ALA A 82 3.873 2.006 -8.233 1.00 72.24 N ATOM 235 CA ALA A 82 4.723 2.934 -7.515 1.00 53.02 C ATOM 236 C ALA A 82 5.848 2.207 -6.779 1.00 50.23 C ATOM 237 O ALA A 82 6.980 2.689 -6.745 1.00 2.12 O ATOM 238 CB ALA A 82 3.904 3.783 -6.555 1.00 42.20 C ATOM 0 H ALA A 82 2.912 1.971 -7.893 1.00 72.24 H new ATOM 0 HA ALA A 82 5.185 3.596 -8.247 1.00 53.02 H new ATOM 0 HB1 ALA A 82 4.562 4.472 -6.027 1.00 42.20 H new ATOM 0 HB2 ALA A 82 3.159 4.349 -7.115 1.00 42.20 H new ATOM 0 HB3 ALA A 82 3.402 3.137 -5.835 1.00 42.20 H new ATOM 244 N ILE A 83 5.541 1.042 -6.210 1.00 3.41 N ATOM 245 CA ILE A 83 6.547 0.249 -5.526 1.00 30.12 C ATOM 246 C ILE A 83 7.568 -0.255 -6.534 1.00 33.21 C ATOM 247 O ILE A 83 8.759 -0.186 -6.290 1.00 3.52 O ATOM 248 CB ILE A 83 5.942 -0.948 -4.723 1.00 13.55 C ATOM 249 CG1 ILE A 83 4.963 -0.432 -3.666 1.00 73.24 C ATOM 250 CG2 ILE A 83 7.057 -1.746 -4.044 1.00 73.54 C ATOM 251 CD1 ILE A 83 4.221 -1.513 -2.914 1.00 63.44 C ATOM 0 H ILE A 83 4.607 0.633 -6.212 1.00 3.41 H new ATOM 0 HA ILE A 83 7.028 0.899 -4.795 1.00 30.12 H new ATOM 0 HB ILE A 83 5.410 -1.598 -5.417 1.00 13.55 H new ATOM 0 HG12 ILE A 83 5.511 0.180 -2.950 1.00 73.24 H new ATOM 0 HG13 ILE A 83 4.236 0.220 -4.151 1.00 73.24 H new ATOM 0 HG21 ILE A 83 6.623 -2.577 -3.488 1.00 73.54 H new ATOM 0 HG22 ILE A 83 7.740 -2.133 -4.800 1.00 73.54 H new ATOM 0 HG23 ILE A 83 7.604 -1.097 -3.359 1.00 73.54 H new ATOM 0 HD11 ILE A 83 3.550 -1.055 -2.187 1.00 63.44 H new ATOM 0 HD12 ILE A 83 3.641 -2.112 -3.616 1.00 63.44 H new ATOM 0 HD13 ILE A 83 4.936 -2.152 -2.396 1.00 63.44 H new ATOM 263 N ARG A 84 7.090 -0.720 -7.684 1.00 43.42 N ATOM 264 CA ARG A 84 7.974 -1.182 -8.750 1.00 61.33 C ATOM 265 C ARG A 84 8.874 -0.065 -9.253 1.00 62.42 C ATOM 266 O ARG A 84 10.076 -0.270 -9.449 1.00 32.42 O ATOM 267 CB ARG A 84 7.187 -1.798 -9.891 1.00 42.50 C ATOM 268 CG ARG A 84 6.629 -3.155 -9.547 1.00 35.34 C ATOM 269 CD ARG A 84 5.742 -3.699 -10.638 1.00 52.10 C ATOM 270 NE ARG A 84 6.431 -3.826 -11.934 1.00 2.14 N ATOM 271 CZ ARG A 84 6.002 -4.593 -12.943 1.00 43.12 C ATOM 272 NH1 ARG A 84 4.982 -5.440 -12.759 1.00 74.23 N ATOM 273 NH2 ARG A 84 6.615 -4.548 -14.122 1.00 11.44 N ATOM 0 H ARG A 84 6.096 -0.787 -7.902 1.00 43.42 H new ATOM 0 HA ARG A 84 8.613 -1.957 -8.326 1.00 61.33 H new ATOM 0 HB2 ARG A 84 6.369 -1.132 -10.164 1.00 42.50 H new ATOM 0 HB3 ARG A 84 7.831 -1.886 -10.766 1.00 42.50 H new ATOM 0 HG2 ARG A 84 7.450 -3.849 -9.369 1.00 35.34 H new ATOM 0 HG3 ARG A 84 6.061 -3.088 -8.619 1.00 35.34 H new ATOM 0 HD2 ARG A 84 5.364 -4.676 -10.337 1.00 52.10 H new ATOM 0 HD3 ARG A 84 4.878 -3.045 -10.755 1.00 52.10 H new ATOM 0 HE ARG A 84 7.291 -3.295 -12.071 1.00 2.14 H new ATOM 0 HH11 ARG A 84 4.529 -5.502 -11.847 1.00 74.23 H new ATOM 0 HH12 ARG A 84 4.658 -6.023 -13.531 1.00 74.23 H new ATOM 0 HH21 ARG A 84 7.414 -3.928 -14.258 1.00 11.44 H new ATOM 0 HH22 ARG A 84 6.287 -5.133 -14.890 1.00 11.44 H new ATOM 287 N GLU A 85 8.296 1.116 -9.434 1.00 65.11 N ATOM 288 CA GLU A 85 9.050 2.296 -9.834 1.00 24.14 C ATOM 289 C GLU A 85 10.130 2.612 -8.804 1.00 52.12 C ATOM 290 O GLU A 85 11.306 2.744 -9.149 1.00 33.22 O ATOM 291 CB GLU A 85 8.118 3.496 -10.022 1.00 51.30 C ATOM 292 CG GLU A 85 7.185 3.372 -11.224 1.00 44.20 C ATOM 293 CD GLU A 85 6.211 4.521 -11.342 1.00 31.24 C ATOM 294 OE1 GLU A 85 6.609 5.688 -11.076 1.00 13.03 O ATOM 295 OE2 GLU A 85 5.045 4.296 -11.758 1.00 14.14 O ATOM 0 H GLU A 85 7.297 1.282 -9.308 1.00 65.11 H new ATOM 0 HA GLU A 85 9.533 2.087 -10.789 1.00 24.14 H new ATOM 0 HB2 GLU A 85 7.518 3.623 -9.121 1.00 51.30 H new ATOM 0 HB3 GLU A 85 8.720 4.398 -10.133 1.00 51.30 H new ATOM 0 HG2 GLU A 85 7.782 3.315 -12.134 1.00 44.20 H new ATOM 0 HG3 GLU A 85 6.628 2.438 -11.149 1.00 44.20 H new ATOM 302 N TRP A 86 9.736 2.649 -7.536 1.00 54.45 N ATOM 303 CA TRP A 86 10.629 2.939 -6.443 1.00 65.12 C ATOM 304 C TRP A 86 11.741 1.897 -6.397 1.00 62.11 C ATOM 305 O TRP A 86 12.925 2.237 -6.273 1.00 12.32 O ATOM 306 CB TRP A 86 9.822 2.962 -5.135 1.00 13.42 C ATOM 307 CG TRP A 86 10.637 3.125 -3.893 1.00 15.12 C ATOM 308 CD1 TRP A 86 11.006 4.289 -3.295 1.00 33.12 C ATOM 309 CD2 TRP A 86 11.170 2.071 -3.093 1.00 24.43 C ATOM 310 NE1 TRP A 86 11.757 4.018 -2.179 1.00 1.41 N ATOM 311 CE2 TRP A 86 11.865 2.663 -2.033 1.00 64.33 C ATOM 312 CE3 TRP A 86 11.121 0.681 -3.181 1.00 62.24 C ATOM 313 CZ2 TRP A 86 12.518 1.914 -1.064 1.00 43.12 C ATOM 314 CZ3 TRP A 86 11.768 -0.062 -2.217 1.00 0.42 C ATOM 315 CH2 TRP A 86 12.455 0.556 -1.171 1.00 32.11 C ATOM 0 H TRP A 86 8.774 2.475 -7.245 1.00 54.45 H new ATOM 0 HA TRP A 86 11.095 3.915 -6.581 1.00 65.12 H new ATOM 0 HB2 TRP A 86 9.099 3.776 -5.186 1.00 13.42 H new ATOM 0 HB3 TRP A 86 9.254 2.035 -5.060 1.00 13.42 H new ATOM 0 HD1 TRP A 86 10.747 5.277 -3.645 1.00 33.12 H new ATOM 0 HE1 TRP A 86 12.168 4.715 -1.558 1.00 1.41 H new ATOM 0 HE3 TRP A 86 10.588 0.197 -3.986 1.00 62.24 H new ATOM 0 HZ2 TRP A 86 13.055 2.388 -0.256 1.00 43.12 H new ATOM 0 HZ3 TRP A 86 11.743 -1.140 -2.272 1.00 0.42 H new ATOM 0 HH2 TRP A 86 12.948 -0.055 -0.429 1.00 32.11 H new ATOM 326 N ALA A 87 11.351 0.646 -6.543 1.00 44.34 N ATOM 327 CA ALA A 87 12.258 -0.477 -6.545 1.00 43.03 C ATOM 328 C ALA A 87 13.305 -0.314 -7.621 1.00 60.11 C ATOM 329 O ALA A 87 14.499 -0.449 -7.359 1.00 72.24 O ATOM 330 CB ALA A 87 11.493 -1.766 -6.760 1.00 75.40 C ATOM 0 H ALA A 87 10.374 0.380 -6.666 1.00 44.34 H new ATOM 0 HA ALA A 87 12.758 -0.516 -5.577 1.00 43.03 H new ATOM 0 HB1 ALA A 87 12.188 -2.606 -6.760 1.00 75.40 H new ATOM 0 HB2 ALA A 87 10.766 -1.896 -5.958 1.00 75.40 H new ATOM 0 HB3 ALA A 87 10.973 -1.725 -7.717 1.00 75.40 H new ATOM 336 N ARG A 88 12.871 0.041 -8.813 1.00 73.23 N ATOM 337 CA ARG A 88 13.780 0.184 -9.926 1.00 30.03 C ATOM 338 C ARG A 88 14.617 1.445 -9.838 1.00 44.32 C ATOM 339 O ARG A 88 15.668 1.529 -10.467 1.00 71.34 O ATOM 340 CB ARG A 88 13.091 0.081 -11.282 1.00 32.15 C ATOM 341 CG ARG A 88 12.376 -1.233 -11.501 1.00 31.11 C ATOM 342 CD ARG A 88 12.238 -1.550 -12.971 1.00 31.52 C ATOM 343 NE ARG A 88 11.493 -0.540 -13.729 1.00 43.04 N ATOM 344 CZ ARG A 88 11.427 -0.485 -15.066 1.00 74.10 C ATOM 345 NH1 ARG A 88 12.161 -1.310 -15.809 1.00 55.31 N ATOM 346 NH2 ARG A 88 10.656 0.417 -15.649 1.00 20.45 N ATOM 0 H ARG A 88 11.894 0.235 -9.033 1.00 73.23 H new ATOM 0 HA ARG A 88 14.457 -0.667 -9.848 1.00 30.03 H new ATOM 0 HB2 ARG A 88 12.373 0.896 -11.378 1.00 32.15 H new ATOM 0 HB3 ARG A 88 13.834 0.216 -12.068 1.00 32.15 H new ATOM 0 HG2 ARG A 88 12.924 -2.034 -11.005 1.00 31.11 H new ATOM 0 HG3 ARG A 88 11.388 -1.192 -11.042 1.00 31.11 H new ATOM 0 HD2 ARG A 88 13.232 -1.655 -13.405 1.00 31.52 H new ATOM 0 HD3 ARG A 88 11.739 -2.513 -13.080 1.00 31.52 H new ATOM 0 HE ARG A 88 10.989 0.172 -13.200 1.00 43.04 H new ATOM 0 HH11 ARG A 88 12.777 -1.988 -15.361 1.00 55.31 H new ATOM 0 HH12 ARG A 88 12.107 -1.264 -16.827 1.00 55.31 H new ATOM 0 HH21 ARG A 88 10.114 1.068 -15.081 1.00 20.45 H new ATOM 0 HH22 ARG A 88 10.603 0.462 -16.667 1.00 20.45 H new ATOM 360 N ARG A 89 14.160 2.431 -9.085 1.00 14.21 N ATOM 361 CA ARG A 89 14.965 3.634 -8.873 1.00 60.23 C ATOM 362 C ARG A 89 16.021 3.362 -7.816 1.00 74.01 C ATOM 363 O ARG A 89 17.105 3.927 -7.846 1.00 14.20 O ATOM 364 CB ARG A 89 14.118 4.836 -8.418 1.00 60.24 C ATOM 365 CG ARG A 89 12.984 5.224 -9.344 1.00 53.34 C ATOM 366 CD ARG A 89 13.456 5.458 -10.761 1.00 62.42 C ATOM 367 NE ARG A 89 12.349 5.867 -11.625 1.00 53.01 N ATOM 368 CZ ARG A 89 12.409 6.008 -12.946 1.00 71.31 C ATOM 369 NH1 ARG A 89 13.540 5.751 -13.613 1.00 52.52 N ATOM 370 NH2 ARG A 89 11.329 6.410 -13.599 1.00 2.51 N ATOM 0 H ARG A 89 13.254 2.430 -8.616 1.00 14.21 H new ATOM 0 HA ARG A 89 15.423 3.883 -9.830 1.00 60.23 H new ATOM 0 HB2 ARG A 89 13.701 4.613 -7.436 1.00 60.24 H new ATOM 0 HB3 ARG A 89 14.776 5.697 -8.298 1.00 60.24 H new ATOM 0 HG2 ARG A 89 12.229 4.438 -9.340 1.00 53.34 H new ATOM 0 HG3 ARG A 89 12.505 6.128 -8.969 1.00 53.34 H new ATOM 0 HD2 ARG A 89 14.229 6.226 -10.768 1.00 62.42 H new ATOM 0 HD3 ARG A 89 13.909 4.547 -11.152 1.00 62.42 H new ATOM 0 HE ARG A 89 11.454 6.061 -11.176 1.00 53.01 H new ATOM 0 HH11 ARG A 89 14.371 5.443 -13.108 1.00 52.52 H new ATOM 0 HH12 ARG A 89 13.571 5.864 -14.626 1.00 52.52 H new ATOM 0 HH21 ARG A 89 10.468 6.606 -13.089 1.00 2.51 H new ATOM 0 HH22 ARG A 89 11.358 6.523 -14.612 1.00 2.51 H new ATOM 384 N ASN A 90 15.696 2.481 -6.891 1.00 45.35 N ATOM 385 CA ASN A 90 16.574 2.188 -5.756 1.00 23.04 C ATOM 386 C ASN A 90 17.485 0.987 -5.967 1.00 3.31 C ATOM 387 O ASN A 90 18.455 0.814 -5.239 1.00 25.34 O ATOM 388 CB ASN A 90 15.768 2.062 -4.464 1.00 54.20 C ATOM 389 CG ASN A 90 15.293 3.409 -3.953 1.00 71.25 C ATOM 390 OD1 ASN A 90 15.966 4.055 -3.149 1.00 4.44 O ATOM 391 ND2 ASN A 90 14.165 3.851 -4.416 1.00 62.31 N ATOM 0 H ASN A 90 14.826 1.948 -6.896 1.00 45.35 H new ATOM 0 HA ASN A 90 17.246 3.042 -5.669 1.00 23.04 H new ATOM 0 HB2 ASN A 90 14.907 1.416 -4.636 1.00 54.20 H new ATOM 0 HB3 ASN A 90 16.380 1.581 -3.701 1.00 54.20 H new ATOM 0 HD21 ASN A 90 13.811 4.759 -4.115 1.00 62.31 H new ATOM 0 HD22 ASN A 90 13.632 3.291 -5.081 1.00 62.31 H new ATOM 398 N GLY A 91 17.174 0.155 -6.934 1.00 31.41 N ATOM 399 CA GLY A 91 18.059 -0.953 -7.253 1.00 15.34 C ATOM 400 C GLY A 91 17.549 -2.296 -6.791 1.00 11.41 C ATOM 401 O GLY A 91 18.318 -3.255 -6.686 1.00 72.00 O ATOM 0 H GLY A 91 16.332 0.217 -7.507 1.00 31.41 H new ATOM 0 HA2 GLY A 91 18.211 -0.985 -8.332 1.00 15.34 H new ATOM 0 HA3 GLY A 91 19.033 -0.770 -6.799 1.00 15.34 H new ATOM 405 N HIS A 92 16.271 -2.388 -6.539 1.00 34.32 N ATOM 406 CA HIS A 92 15.673 -3.621 -6.104 1.00 43.04 C ATOM 407 C HIS A 92 15.183 -4.381 -7.314 1.00 41.32 C ATOM 408 O HIS A 92 14.530 -3.807 -8.193 1.00 53.43 O ATOM 409 CB HIS A 92 14.508 -3.363 -5.142 1.00 60.01 C ATOM 410 CG HIS A 92 14.884 -2.708 -3.845 1.00 1.31 C ATOM 411 ND1 HIS A 92 15.017 -3.375 -2.650 1.00 32.35 N ATOM 412 CD2 HIS A 92 15.130 -1.409 -3.573 1.00 63.05 C ATOM 413 CE1 HIS A 92 15.332 -2.485 -1.708 1.00 61.24 C ATOM 414 NE2 HIS A 92 15.417 -1.263 -2.220 1.00 73.44 N ATOM 0 H HIS A 92 15.616 -1.611 -6.629 1.00 34.32 H new ATOM 0 HA HIS A 92 16.422 -4.207 -5.571 1.00 43.04 H new ATOM 0 HB2 HIS A 92 13.772 -2.737 -5.647 1.00 60.01 H new ATOM 0 HB3 HIS A 92 14.021 -4.313 -4.923 1.00 60.01 H new ATOM 0 HD2 HIS A 92 15.107 -0.606 -4.295 1.00 63.05 H new ATOM 0 HE1 HIS A 92 15.496 -2.726 -0.668 1.00 61.24 H new ATOM 0 HE2 HIS A 92 15.645 -0.400 -1.726 1.00 73.44 H new ATOM 422 N ASN A 93 15.520 -5.638 -7.381 1.00 14.41 N ATOM 423 CA ASN A 93 15.121 -6.481 -8.493 1.00 44.52 C ATOM 424 C ASN A 93 13.749 -7.066 -8.233 1.00 50.34 C ATOM 425 O ASN A 93 13.585 -7.947 -7.384 1.00 12.14 O ATOM 426 CB ASN A 93 16.150 -7.601 -8.755 1.00 13.34 C ATOM 427 CG ASN A 93 17.456 -7.102 -9.366 1.00 35.14 C ATOM 428 OD1 ASN A 93 17.597 -7.046 -10.586 1.00 1.23 O ATOM 429 ND2 ASN A 93 18.411 -6.742 -8.539 1.00 53.24 N ATOM 0 H ASN A 93 16.078 -6.115 -6.672 1.00 14.41 H new ATOM 0 HA ASN A 93 15.080 -5.861 -9.389 1.00 44.52 H new ATOM 0 HB2 ASN A 93 16.369 -8.108 -7.815 1.00 13.34 H new ATOM 0 HB3 ASN A 93 15.707 -8.341 -9.421 1.00 13.34 H new ATOM 0 HD21 ASN A 93 19.301 -6.404 -8.904 1.00 53.24 H new ATOM 0 HD22 ASN A 93 18.262 -6.800 -7.532 1.00 53.24 H new ATOM 436 N VAL A 94 12.764 -6.546 -8.916 1.00 22.21 N ATOM 437 CA VAL A 94 11.404 -7.002 -8.783 1.00 50.20 C ATOM 438 C VAL A 94 11.068 -7.931 -9.932 1.00 34.11 C ATOM 439 O VAL A 94 11.328 -7.615 -11.095 1.00 22.44 O ATOM 440 CB VAL A 94 10.416 -5.808 -8.714 1.00 52.24 C ATOM 441 CG1 VAL A 94 8.978 -6.272 -8.658 1.00 71.22 C ATOM 442 CG2 VAL A 94 10.717 -4.971 -7.496 1.00 51.35 C ATOM 0 H VAL A 94 12.883 -5.787 -9.587 1.00 22.21 H new ATOM 0 HA VAL A 94 11.305 -7.551 -7.847 1.00 50.20 H new ATOM 0 HB VAL A 94 10.546 -5.217 -9.621 1.00 52.24 H new ATOM 0 HG11 VAL A 94 8.318 -5.406 -8.610 1.00 71.22 H new ATOM 0 HG12 VAL A 94 8.749 -6.855 -9.550 1.00 71.22 H new ATOM 0 HG13 VAL A 94 8.829 -6.890 -7.773 1.00 71.22 H new ATOM 0 HG21 VAL A 94 10.022 -4.133 -7.450 1.00 51.35 H new ATOM 0 HG22 VAL A 94 10.610 -5.582 -6.599 1.00 51.35 H new ATOM 0 HG23 VAL A 94 11.737 -4.593 -7.557 1.00 51.35 H new ATOM 452 N SER A 95 10.556 -9.080 -9.599 1.00 61.04 N ATOM 453 CA SER A 95 10.228 -10.087 -10.558 1.00 41.04 C ATOM 454 C SER A 95 8.819 -9.900 -11.087 1.00 54.02 C ATOM 455 O SER A 95 7.843 -9.931 -10.327 1.00 71.14 O ATOM 456 CB SER A 95 10.387 -11.473 -9.924 1.00 12.23 C ATOM 457 OG SER A 95 10.067 -12.513 -10.829 1.00 23.51 O ATOM 0 H SER A 95 10.352 -9.345 -8.635 1.00 61.04 H new ATOM 0 HA SER A 95 10.911 -9.999 -11.403 1.00 41.04 H new ATOM 0 HB2 SER A 95 11.413 -11.597 -9.578 1.00 12.23 H new ATOM 0 HB3 SER A 95 9.744 -11.546 -9.047 1.00 12.23 H new ATOM 0 HG SER A 95 10.183 -13.379 -10.386 1.00 23.51 H new ATOM 463 N THR A 96 8.723 -9.704 -12.371 1.00 41.15 N ATOM 464 CA THR A 96 7.478 -9.578 -13.063 1.00 64.30 C ATOM 465 C THR A 96 6.821 -10.956 -13.250 1.00 24.40 C ATOM 466 O THR A 96 5.612 -11.059 -13.492 1.00 42.01 O ATOM 467 CB THR A 96 7.742 -8.949 -14.428 1.00 52.41 C ATOM 468 OG1 THR A 96 9.070 -8.367 -14.414 1.00 60.41 O ATOM 469 CG2 THR A 96 6.713 -7.874 -14.729 1.00 33.13 C ATOM 0 H THR A 96 9.536 -9.625 -12.982 1.00 41.15 H new ATOM 0 HA THR A 96 6.803 -8.952 -12.480 1.00 64.30 H new ATOM 0 HB THR A 96 7.671 -9.713 -15.202 1.00 52.41 H new ATOM 0 HG1 THR A 96 9.707 -8.996 -14.813 1.00 60.41 H new ATOM 0 HG21 THR A 96 6.918 -7.437 -15.706 1.00 33.13 H new ATOM 0 HG22 THR A 96 5.716 -8.315 -14.730 1.00 33.13 H new ATOM 0 HG23 THR A 96 6.765 -7.097 -13.966 1.00 33.13 H new ATOM 477 N ARG A 97 7.613 -12.011 -13.116 1.00 32.14 N ATOM 478 CA ARG A 97 7.105 -13.372 -13.259 1.00 43.31 C ATOM 479 C ARG A 97 6.629 -13.933 -11.924 1.00 4.13 C ATOM 480 O ARG A 97 6.019 -15.010 -11.868 1.00 0.11 O ATOM 481 CB ARG A 97 8.160 -14.286 -13.884 1.00 15.03 C ATOM 482 CG ARG A 97 8.517 -13.919 -15.317 1.00 43.45 C ATOM 483 CD ARG A 97 9.621 -14.804 -15.871 1.00 3.12 C ATOM 484 NE ARG A 97 10.866 -14.657 -15.111 1.00 40.43 N ATOM 485 CZ ARG A 97 12.099 -14.691 -15.622 1.00 55.02 C ATOM 486 NH1 ARG A 97 12.295 -14.960 -16.909 1.00 73.12 N ATOM 487 NH2 ARG A 97 13.137 -14.481 -14.829 1.00 73.22 N ATOM 0 H ARG A 97 8.610 -11.953 -12.909 1.00 32.14 H new ATOM 0 HA ARG A 97 6.246 -13.333 -13.928 1.00 43.31 H new ATOM 0 HB2 ARG A 97 9.063 -14.253 -13.274 1.00 15.03 H new ATOM 0 HB3 ARG A 97 7.797 -15.314 -13.861 1.00 15.03 H new ATOM 0 HG2 ARG A 97 7.631 -14.008 -15.946 1.00 43.45 H new ATOM 0 HG3 ARG A 97 8.833 -12.877 -15.357 1.00 43.45 H new ATOM 0 HD2 ARG A 97 9.300 -15.845 -15.846 1.00 3.12 H new ATOM 0 HD3 ARG A 97 9.800 -14.551 -16.916 1.00 3.12 H new ATOM 0 HE ARG A 97 10.783 -14.517 -14.104 1.00 40.43 H new ATOM 0 HH11 ARG A 97 11.498 -15.143 -17.519 1.00 73.12 H new ATOM 0 HH12 ARG A 97 13.242 -14.983 -17.287 1.00 73.12 H new ATOM 0 HH21 ARG A 97 12.991 -14.295 -13.837 1.00 73.22 H new ATOM 0 HH22 ARG A 97 14.083 -14.505 -15.210 1.00 73.22 H new ATOM 501 N GLY A 98 6.889 -13.212 -10.863 1.00 44.44 N ATOM 502 CA GLY A 98 6.471 -13.648 -9.556 1.00 53.04 C ATOM 503 C GLY A 98 5.511 -12.669 -8.935 1.00 54.14 C ATOM 504 O GLY A 98 4.354 -12.574 -9.347 1.00 20.43 O ATOM 0 H GLY A 98 7.387 -12.322 -10.879 1.00 44.44 H new ATOM 0 HA2 GLY A 98 5.998 -14.627 -9.631 1.00 53.04 H new ATOM 0 HA3 GLY A 98 7.343 -13.764 -8.912 1.00 53.04 H new ATOM 508 N ARG A 99 5.992 -11.942 -7.976 1.00 53.25 N ATOM 509 CA ARG A 99 5.232 -10.925 -7.293 1.00 4.42 C ATOM 510 C ARG A 99 6.239 -9.918 -6.809 1.00 21.40 C ATOM 511 O ARG A 99 7.448 -10.245 -6.747 1.00 35.45 O ATOM 512 CB ARG A 99 4.493 -11.524 -6.063 1.00 13.03 C ATOM 513 CG ARG A 99 3.599 -10.523 -5.318 1.00 20.10 C ATOM 514 CD ARG A 99 3.149 -11.036 -3.957 1.00 12.12 C ATOM 515 NE ARG A 99 2.328 -10.032 -3.255 1.00 70.35 N ATOM 516 CZ ARG A 99 2.598 -9.489 -2.046 1.00 64.51 C ATOM 517 NH1 ARG A 99 3.697 -9.828 -1.372 1.00 42.13 N ATOM 518 NH2 ARG A 99 1.757 -8.601 -1.521 1.00 31.23 N ATOM 0 H ARG A 99 6.948 -12.036 -7.633 1.00 53.25 H new ATOM 0 HA ARG A 99 4.484 -10.489 -7.955 1.00 4.42 H new ATOM 0 HB2 ARG A 99 3.882 -12.364 -6.394 1.00 13.03 H new ATOM 0 HB3 ARG A 99 5.232 -11.922 -5.367 1.00 13.03 H new ATOM 0 HG2 ARG A 99 4.140 -9.586 -5.188 1.00 20.10 H new ATOM 0 HG3 ARG A 99 2.722 -10.302 -5.927 1.00 20.10 H new ATOM 0 HD2 ARG A 99 2.576 -11.955 -4.083 1.00 12.12 H new ATOM 0 HD3 ARG A 99 4.021 -11.284 -3.352 1.00 12.12 H new ATOM 0 HE ARG A 99 1.478 -9.718 -3.724 1.00 70.35 H new ATOM 0 HH11 ARG A 99 4.349 -10.506 -1.767 1.00 42.13 H new ATOM 0 HH12 ARG A 99 3.886 -9.409 -0.461 1.00 42.13 H new ATOM 0 HH21 ARG A 99 0.915 -8.334 -2.030 1.00 31.23 H new ATOM 0 HH22 ARG A 99 1.955 -8.188 -0.610 1.00 31.23 H new ATOM 532 N ILE A 100 5.795 -8.717 -6.514 1.00 65.04 N ATOM 533 CA ILE A 100 6.642 -7.735 -5.900 1.00 20.02 C ATOM 534 C ILE A 100 6.982 -8.260 -4.512 1.00 22.32 C ATOM 535 O ILE A 100 6.072 -8.598 -3.750 1.00 12.01 O ATOM 536 CB ILE A 100 5.922 -6.377 -5.747 1.00 51.35 C ATOM 537 CG1 ILE A 100 5.352 -5.917 -7.088 1.00 65.34 C ATOM 538 CG2 ILE A 100 6.888 -5.324 -5.193 1.00 34.52 C ATOM 539 CD1 ILE A 100 4.592 -4.621 -7.001 1.00 64.12 C ATOM 0 H ILE A 100 4.842 -8.401 -6.694 1.00 65.04 H new ATOM 0 HA ILE A 100 7.526 -7.576 -6.518 1.00 20.02 H new ATOM 0 HB ILE A 100 5.097 -6.501 -5.045 1.00 51.35 H new ATOM 0 HG12 ILE A 100 6.168 -5.804 -7.802 1.00 65.34 H new ATOM 0 HG13 ILE A 100 4.692 -6.691 -7.479 1.00 65.34 H new ATOM 0 HG21 ILE A 100 6.368 -4.372 -5.090 1.00 34.52 H new ATOM 0 HG22 ILE A 100 7.255 -5.644 -4.218 1.00 34.52 H new ATOM 0 HG23 ILE A 100 7.729 -5.206 -5.877 1.00 34.52 H new ATOM 0 HD11 ILE A 100 4.215 -4.353 -7.988 1.00 64.12 H new ATOM 0 HD12 ILE A 100 3.755 -4.735 -6.312 1.00 64.12 H new ATOM 0 HD13 ILE A 100 5.254 -3.834 -6.640 1.00 64.12 H new ATOM 551 N PRO A 101 8.269 -8.395 -4.187 1.00 50.23 N ATOM 552 CA PRO A 101 8.687 -8.920 -2.899 1.00 10.43 C ATOM 553 C PRO A 101 8.159 -8.076 -1.756 1.00 54.42 C ATOM 554 O PRO A 101 8.296 -6.834 -1.766 1.00 1.13 O ATOM 555 CB PRO A 101 10.218 -8.858 -2.940 1.00 64.32 C ATOM 556 CG PRO A 101 10.567 -8.739 -4.379 1.00 73.11 C ATOM 557 CD PRO A 101 9.414 -8.045 -5.040 1.00 25.23 C ATOM 0 HA PRO A 101 8.306 -9.927 -2.731 1.00 10.43 H new ATOM 0 HB2 PRO A 101 10.592 -8.006 -2.373 1.00 64.32 H new ATOM 0 HB3 PRO A 101 10.660 -9.752 -2.501 1.00 64.32 H new ATOM 0 HG2 PRO A 101 11.488 -8.171 -4.509 1.00 73.11 H new ATOM 0 HG3 PRO A 101 10.733 -9.722 -4.821 1.00 73.11 H new ATOM 0 HD2 PRO A 101 9.567 -6.967 -5.085 1.00 25.23 H new ATOM 0 HD3 PRO A 101 9.272 -8.389 -6.064 1.00 25.23 H new ATOM 565 N ALA A 102 7.592 -8.745 -0.767 1.00 32.12 N ATOM 566 CA ALA A 102 7.023 -8.117 0.411 1.00 4.14 C ATOM 567 C ALA A 102 8.069 -7.286 1.123 1.00 44.03 C ATOM 568 O ALA A 102 7.757 -6.262 1.717 1.00 33.54 O ATOM 569 CB ALA A 102 6.467 -9.175 1.338 1.00 72.44 C ATOM 0 H ALA A 102 7.513 -9.762 -0.761 1.00 32.12 H new ATOM 0 HA ALA A 102 6.212 -7.456 0.104 1.00 4.14 H new ATOM 0 HB1 ALA A 102 6.041 -8.698 2.221 1.00 72.44 H new ATOM 0 HB2 ALA A 102 5.691 -9.740 0.821 1.00 72.44 H new ATOM 0 HB3 ALA A 102 7.267 -9.850 1.641 1.00 72.44 H new ATOM 575 N ASP A 103 9.306 -7.727 1.010 1.00 32.50 N ATOM 576 CA ASP A 103 10.479 -7.057 1.557 1.00 41.33 C ATOM 577 C ASP A 103 10.652 -5.677 0.923 1.00 52.34 C ATOM 578 O ASP A 103 10.928 -4.692 1.617 1.00 61.51 O ATOM 579 CB ASP A 103 11.720 -7.915 1.291 1.00 71.33 C ATOM 580 CG ASP A 103 12.988 -7.330 1.856 1.00 14.34 C ATOM 581 OD1 ASP A 103 13.293 -7.587 3.034 1.00 73.33 O ATOM 582 OD2 ASP A 103 13.720 -6.635 1.130 1.00 40.32 O ATOM 0 H ASP A 103 9.535 -8.591 0.519 1.00 32.50 H new ATOM 0 HA ASP A 103 10.347 -6.927 2.631 1.00 41.33 H new ATOM 0 HB2 ASP A 103 11.565 -8.906 1.718 1.00 71.33 H new ATOM 0 HB3 ASP A 103 11.838 -8.046 0.215 1.00 71.33 H new ATOM 587 N VAL A 104 10.408 -5.607 -0.387 1.00 11.14 N ATOM 588 CA VAL A 104 10.531 -4.368 -1.149 1.00 24.11 C ATOM 589 C VAL A 104 9.354 -3.471 -0.821 1.00 71.44 C ATOM 590 O VAL A 104 9.512 -2.279 -0.622 1.00 31.15 O ATOM 591 CB VAL A 104 10.588 -4.649 -2.692 1.00 30.51 C ATOM 592 CG1 VAL A 104 10.496 -3.367 -3.505 1.00 1.34 C ATOM 593 CG2 VAL A 104 11.880 -5.349 -3.043 1.00 44.40 C ATOM 0 H VAL A 104 10.120 -6.409 -0.947 1.00 11.14 H new ATOM 0 HA VAL A 104 11.463 -3.875 -0.872 1.00 24.11 H new ATOM 0 HB VAL A 104 9.733 -5.279 -2.936 1.00 30.51 H new ATOM 0 HG11 VAL A 104 10.539 -3.606 -4.568 1.00 1.34 H new ATOM 0 HG12 VAL A 104 9.555 -2.863 -3.284 1.00 1.34 H new ATOM 0 HG13 VAL A 104 11.328 -2.712 -3.247 1.00 1.34 H new ATOM 0 HG21 VAL A 104 11.911 -5.540 -4.116 1.00 44.40 H new ATOM 0 HG22 VAL A 104 12.723 -4.718 -2.762 1.00 44.40 H new ATOM 0 HG23 VAL A 104 11.939 -6.295 -2.504 1.00 44.40 H new ATOM 603 N ILE A 105 8.185 -4.081 -0.727 1.00 71.23 N ATOM 604 CA ILE A 105 6.952 -3.382 -0.366 1.00 63.44 C ATOM 605 C ILE A 105 7.103 -2.749 1.024 1.00 71.21 C ATOM 606 O ILE A 105 6.776 -1.586 1.240 1.00 74.52 O ATOM 607 CB ILE A 105 5.750 -4.372 -0.363 1.00 64.24 C ATOM 608 CG1 ILE A 105 5.561 -4.969 -1.773 1.00 52.24 C ATOM 609 CG2 ILE A 105 4.471 -3.684 0.130 1.00 22.04 C ATOM 610 CD1 ILE A 105 4.506 -6.051 -1.877 1.00 51.13 C ATOM 0 H ILE A 105 8.058 -5.078 -0.898 1.00 71.23 H new ATOM 0 HA ILE A 105 6.763 -2.601 -1.102 1.00 63.44 H new ATOM 0 HB ILE A 105 5.965 -5.185 0.330 1.00 64.24 H new ATOM 0 HG12 ILE A 105 5.302 -4.163 -2.460 1.00 52.24 H new ATOM 0 HG13 ILE A 105 6.514 -5.379 -2.108 1.00 52.24 H new ATOM 0 HG21 ILE A 105 3.647 -4.398 0.122 1.00 22.04 H new ATOM 0 HG22 ILE A 105 4.623 -3.317 1.145 1.00 22.04 H new ATOM 0 HG23 ILE A 105 4.232 -2.847 -0.526 1.00 22.04 H new ATOM 0 HD11 ILE A 105 4.449 -6.406 -2.906 1.00 51.13 H new ATOM 0 HD12 ILE A 105 4.770 -6.881 -1.221 1.00 51.13 H new ATOM 0 HD13 ILE A 105 3.539 -5.646 -1.579 1.00 51.13 H new ATOM 622 N ASP A 106 7.667 -3.513 1.923 1.00 42.02 N ATOM 623 CA ASP A 106 7.882 -3.105 3.299 1.00 42.35 C ATOM 624 C ASP A 106 8.867 -1.954 3.341 1.00 13.45 C ATOM 625 O ASP A 106 8.629 -0.924 3.992 1.00 24.01 O ATOM 626 CB ASP A 106 8.430 -4.294 4.063 1.00 4.13 C ATOM 627 CG ASP A 106 8.640 -4.051 5.517 1.00 43.14 C ATOM 628 OD1 ASP A 106 7.641 -4.060 6.283 1.00 61.10 O ATOM 629 OD2 ASP A 106 9.802 -3.952 5.933 1.00 5.32 O ATOM 0 H ASP A 106 7.999 -4.456 1.721 1.00 42.02 H new ATOM 0 HA ASP A 106 6.947 -2.773 3.750 1.00 42.35 H new ATOM 0 HB2 ASP A 106 7.745 -5.134 3.943 1.00 4.13 H new ATOM 0 HB3 ASP A 106 9.379 -4.591 3.616 1.00 4.13 H new ATOM 634 N ALA A 107 9.947 -2.112 2.590 1.00 25.13 N ATOM 635 CA ALA A 107 10.982 -1.107 2.481 1.00 50.02 C ATOM 636 C ALA A 107 10.418 0.167 1.859 1.00 70.31 C ATOM 637 O ALA A 107 10.783 1.259 2.248 1.00 21.31 O ATOM 638 CB ALA A 107 12.138 -1.644 1.659 1.00 51.14 C ATOM 0 H ALA A 107 10.127 -2.950 2.037 1.00 25.13 H new ATOM 0 HA ALA A 107 11.350 -0.863 3.478 1.00 50.02 H new ATOM 0 HB1 ALA A 107 12.914 -0.882 1.581 1.00 51.14 H new ATOM 0 HB2 ALA A 107 12.548 -2.531 2.143 1.00 51.14 H new ATOM 0 HB3 ALA A 107 11.785 -1.906 0.662 1.00 51.14 H new ATOM 644 N TYR A 108 9.521 -0.002 0.900 1.00 25.42 N ATOM 645 CA TYR A 108 8.826 1.098 0.245 1.00 62.12 C ATOM 646 C TYR A 108 8.050 1.906 1.263 1.00 72.43 C ATOM 647 O TYR A 108 8.280 3.098 1.417 1.00 54.35 O ATOM 648 CB TYR A 108 7.875 0.554 -0.848 1.00 61.12 C ATOM 649 CG TYR A 108 6.983 1.593 -1.512 1.00 63.01 C ATOM 650 CD1 TYR A 108 5.685 1.822 -1.055 1.00 24.33 C ATOM 651 CD2 TYR A 108 7.429 2.333 -2.587 1.00 32.41 C ATOM 652 CE1 TYR A 108 4.870 2.763 -1.653 1.00 5.22 C ATOM 653 CE2 TYR A 108 6.621 3.275 -3.195 1.00 52.00 C ATOM 654 CZ TYR A 108 5.340 3.487 -2.724 1.00 64.24 C ATOM 655 OH TYR A 108 4.536 4.441 -3.318 1.00 44.22 O ATOM 0 H TYR A 108 9.251 -0.921 0.549 1.00 25.42 H new ATOM 0 HA TYR A 108 9.563 1.748 -0.227 1.00 62.12 H new ATOM 0 HB2 TYR A 108 8.474 0.068 -1.618 1.00 61.12 H new ATOM 0 HB3 TYR A 108 7.242 -0.215 -0.405 1.00 61.12 H new ATOM 0 HD1 TYR A 108 5.310 1.252 -0.217 1.00 24.33 H new ATOM 0 HD2 TYR A 108 8.429 2.173 -2.961 1.00 32.41 H new ATOM 0 HE1 TYR A 108 3.870 2.929 -1.282 1.00 5.22 H new ATOM 0 HE2 TYR A 108 6.990 3.844 -4.036 1.00 52.00 H new ATOM 0 HH TYR A 108 5.083 5.020 -3.889 1.00 44.22 H new ATOM 665 N HIS A 109 7.171 1.240 1.997 1.00 15.14 N ATOM 666 CA HIS A 109 6.323 1.920 2.976 1.00 4.23 C ATOM 667 C HIS A 109 7.126 2.512 4.124 1.00 44.53 C ATOM 668 O HIS A 109 6.679 3.456 4.796 1.00 12.03 O ATOM 669 CB HIS A 109 5.194 1.024 3.496 1.00 54.15 C ATOM 670 CG HIS A 109 4.167 0.707 2.452 1.00 72.12 C ATOM 671 ND1 HIS A 109 4.054 -0.363 1.643 1.00 32.21 N flip ATOM 672 CD2 HIS A 109 3.123 1.540 2.119 1.00 44.05 C flip ATOM 673 CE1 HIS A 109 2.955 -0.201 0.814 1.00 64.34 C flip ATOM 674 NE2 HIS A 109 2.432 0.964 1.136 1.00 24.14 N flip ATOM 0 H HIS A 109 7.023 0.233 1.937 1.00 15.14 H new ATOM 0 HA HIS A 109 5.858 2.749 2.443 1.00 4.23 H new ATOM 0 HB2 HIS A 109 5.620 0.094 3.872 1.00 54.15 H new ATOM 0 HB3 HIS A 109 4.707 1.515 4.339 1.00 54.15 H new ATOM 0 HD1 HIS A 109 4.680 -1.168 1.640 1.00 32.21 H new ATOM 0 HD2 HIS A 109 2.902 2.494 2.575 1.00 44.05 H new ATOM 0 HE1 HIS A 109 2.601 -0.888 0.060 1.00 64.34 H new ATOM 682 N ALA A 110 8.292 1.951 4.361 1.00 34.03 N ATOM 683 CA ALA A 110 9.199 2.484 5.346 1.00 4.31 C ATOM 684 C ALA A 110 9.935 3.722 4.794 1.00 21.23 C ATOM 685 O ALA A 110 10.022 4.752 5.462 1.00 5.42 O ATOM 686 CB ALA A 110 10.195 1.410 5.778 1.00 50.33 C ATOM 0 H ALA A 110 8.633 1.119 3.879 1.00 34.03 H new ATOM 0 HA ALA A 110 8.624 2.795 6.218 1.00 4.31 H new ATOM 0 HB1 ALA A 110 10.876 1.823 6.522 1.00 50.33 H new ATOM 0 HB2 ALA A 110 9.656 0.566 6.208 1.00 50.33 H new ATOM 0 HB3 ALA A 110 10.765 1.073 4.912 1.00 50.33 H new ATOM 692 N ALA A 111 10.421 3.627 3.568 1.00 15.43 N ATOM 693 CA ALA A 111 11.231 4.684 2.953 1.00 11.45 C ATOM 694 C ALA A 111 10.419 5.871 2.451 1.00 73.42 C ATOM 695 O ALA A 111 10.876 7.007 2.528 1.00 64.25 O ATOM 696 CB ALA A 111 12.079 4.128 1.823 1.00 11.41 C ATOM 0 H ALA A 111 10.270 2.818 2.965 1.00 15.43 H new ATOM 0 HA ALA A 111 11.873 5.059 3.750 1.00 11.45 H new ATOM 0 HB1 ALA A 111 12.670 4.931 1.383 1.00 11.41 H new ATOM 0 HB2 ALA A 111 12.745 3.358 2.213 1.00 11.41 H new ATOM 0 HB3 ALA A 111 11.431 3.695 1.061 1.00 11.41 H new ATOM 702 N THR A 112 9.251 5.639 1.924 1.00 30.24 N ATOM 703 CA THR A 112 8.487 6.731 1.423 1.00 22.54 C ATOM 704 C THR A 112 7.285 7.030 2.336 1.00 54.14 C ATOM 705 O THR A 112 7.355 8.023 3.102 1.00 61.21 O ATOM 706 CB THR A 112 8.119 6.594 -0.113 1.00 41.24 C ATOM 707 OG1 THR A 112 7.518 7.807 -0.622 1.00 65.32 O ATOM 708 CG2 THR A 112 7.194 5.416 -0.389 1.00 34.32 C ATOM 709 OXT THR A 112 6.295 6.285 2.341 1.00 39.67 O ATOM 0 H THR A 112 8.818 4.720 1.833 1.00 30.24 H new ATOM 0 HA THR A 112 9.126 7.614 1.455 1.00 22.54 H new ATOM 0 HB THR A 112 9.061 6.413 -0.632 1.00 41.24 H new ATOM 0 HG1 THR A 112 7.304 7.693 -1.571 1.00 65.32 H new ATOM 0 HG21 THR A 112 6.974 5.368 -1.455 1.00 34.32 H new ATOM 0 HG22 THR A 112 7.679 4.491 -0.077 1.00 34.32 H new ATOM 0 HG23 THR A 112 6.266 5.544 0.168 1.00 34.32 H new TER 717 THR A 112