USER MOD reduce.3.24.130724 H: found=0, std=0, add=617, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 615 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 29 LYS NZ :NH3+ -173:sc= 0.399 (180deg=-0.302) USER MOD Set 1.2: A 64 TYR OH : rot 5:sc= 1.39 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 162:sc= 1.14 (180deg=1.01) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00836 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 41:sc= 0.397 USER MOD Single : A 37 GLN :FLIP amide:sc=-0.00302 F(o=-0.62,f=-0.003) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.0963 X(o=-0.096,f=-0.28) USER MOD Single : A 49 GLN : amide:sc= 0.0471 X(o=0.047,f=-0.12) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.0583 USER MOD Single : A 66 CYS SG : rot 100:sc= -2.34! USER MOD Single : A 70 GLN : amide:sc= -0.29 X(o=-0.29,f=-0.024) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.849 7.911 9.328 1.00 52.10 N ATOM 2 CA MET A 1 -5.393 7.108 8.161 1.00 14.11 C ATOM 3 C MET A 1 -4.380 6.028 8.600 1.00 71.12 C ATOM 4 O MET A 1 -3.628 6.222 9.563 1.00 74.44 O ATOM 5 CB MET A 1 -4.780 8.027 7.067 1.00 44.02 C ATOM 6 CG MET A 1 -5.790 8.936 6.350 1.00 10.14 C ATOM 7 SD MET A 1 -6.633 10.073 7.472 1.00 13.43 S ATOM 8 CE MET A 1 -7.778 10.900 6.367 1.00 71.31 C ATOM 0 H1 MET A 1 -6.274 8.799 8.993 1.00 52.10 H new ATOM 0 H2 MET A 1 -6.556 7.371 9.866 1.00 52.10 H new ATOM 0 H3 MET A 1 -5.037 8.125 9.941 1.00 52.10 H new ATOM 0 HA MET A 1 -6.261 6.605 7.735 1.00 14.11 H new ATOM 0 HB2 MET A 1 -4.012 8.651 7.525 1.00 44.02 H new ATOM 0 HB3 MET A 1 -4.283 7.403 6.324 1.00 44.02 H new ATOM 0 HG2 MET A 1 -5.273 9.509 5.581 1.00 10.14 H new ATOM 0 HG3 MET A 1 -6.531 8.318 5.843 1.00 10.14 H new ATOM 0 HE1 MET A 1 -8.363 11.629 6.928 1.00 71.31 H new ATOM 0 HE2 MET A 1 -7.221 11.409 5.580 1.00 71.31 H new ATOM 0 HE3 MET A 1 -8.447 10.165 5.920 1.00 71.31 H new ATOM 18 N THR A 2 -4.372 4.903 7.866 1.00 2.31 N ATOM 19 CA THR A 2 -3.599 3.687 8.207 1.00 32.43 C ATOM 20 C THR A 2 -2.074 3.892 7.926 1.00 4.22 C ATOM 21 O THR A 2 -1.574 3.550 6.854 1.00 14.13 O ATOM 22 CB THR A 2 -4.163 2.445 7.396 1.00 25.54 C ATOM 23 OG1 THR A 2 -5.575 2.599 7.156 1.00 11.02 O ATOM 24 CG2 THR A 2 -3.951 1.100 8.124 1.00 54.25 C ATOM 0 H THR A 2 -4.909 4.807 7.004 1.00 2.31 H new ATOM 0 HA THR A 2 -3.712 3.491 9.273 1.00 32.43 H new ATOM 0 HB THR A 2 -3.604 2.424 6.460 1.00 25.54 H new ATOM 0 HG1 THR A 2 -5.908 1.826 6.654 1.00 11.02 H new ATOM 0 HG21 THR A 2 -4.358 0.290 7.518 1.00 54.25 H new ATOM 0 HG22 THR A 2 -2.885 0.935 8.281 1.00 54.25 H new ATOM 0 HG23 THR A 2 -4.460 1.124 9.088 1.00 54.25 H new ATOM 32 N ARG A 3 -1.357 4.485 8.899 1.00 74.30 N ATOM 33 CA ARG A 3 0.075 4.864 8.751 1.00 65.15 C ATOM 34 C ARG A 3 1.019 3.642 8.859 1.00 63.43 C ATOM 35 O ARG A 3 0.795 2.746 9.677 1.00 1.43 O ATOM 36 CB ARG A 3 0.467 5.916 9.824 1.00 3.23 C ATOM 37 CG ARG A 3 -0.263 7.272 9.705 1.00 64.31 C ATOM 38 CD ARG A 3 0.152 8.268 10.804 1.00 22.33 C ATOM 39 NE ARG A 3 -0.449 9.602 10.593 1.00 73.12 N ATOM 40 CZ ARG A 3 -1.322 10.192 11.386 1.00 0.50 C ATOM 41 NH1 ARG A 3 -1.803 9.596 12.434 1.00 64.13 N ATOM 42 NH2 ARG A 3 -1.721 11.388 11.105 1.00 42.11 N ATOM 0 H ARG A 3 -1.747 4.718 9.812 1.00 74.30 H new ATOM 0 HA ARG A 3 0.191 5.289 7.754 1.00 65.15 H new ATOM 0 HB2 ARG A 3 0.267 5.498 10.811 1.00 3.23 H new ATOM 0 HB3 ARG A 3 1.541 6.092 9.764 1.00 3.23 H new ATOM 0 HG2 ARG A 3 -0.055 7.708 8.728 1.00 64.31 H new ATOM 0 HG3 ARG A 3 -1.339 7.107 9.758 1.00 64.31 H new ATOM 0 HD2 ARG A 3 -0.152 7.882 11.777 1.00 22.33 H new ATOM 0 HD3 ARG A 3 1.238 8.358 10.822 1.00 22.33 H new ATOM 0 HE ARG A 3 -0.162 10.113 9.758 1.00 73.12 H new ATOM 0 HH11 ARG A 3 -1.507 8.647 12.662 1.00 64.13 H new ATOM 0 HH12 ARG A 3 -2.477 10.077 13.030 1.00 64.13 H new ATOM 0 HH21 ARG A 3 -1.361 11.865 10.278 1.00 42.11 H new ATOM 0 HH22 ARG A 3 -2.396 11.856 11.710 1.00 42.11 H new ATOM 56 N VAL A 4 2.079 3.628 8.022 1.00 3.35 N ATOM 57 CA VAL A 4 3.110 2.558 8.017 1.00 21.51 C ATOM 58 C VAL A 4 4.537 3.162 8.067 1.00 35.14 C ATOM 59 O VAL A 4 4.864 4.081 7.312 1.00 32.25 O ATOM 60 CB VAL A 4 2.965 1.616 6.754 1.00 54.32 C ATOM 61 CG1 VAL A 4 4.141 0.605 6.630 1.00 52.40 C ATOM 62 CG2 VAL A 4 1.611 0.865 6.789 1.00 52.31 C ATOM 0 H VAL A 4 2.247 4.357 7.329 1.00 3.35 H new ATOM 0 HA VAL A 4 2.952 1.955 8.911 1.00 21.51 H new ATOM 0 HB VAL A 4 2.997 2.257 5.873 1.00 54.32 H new ATOM 0 HG11 VAL A 4 3.994 -0.018 5.748 1.00 52.40 H new ATOM 0 HG12 VAL A 4 5.081 1.150 6.537 1.00 52.40 H new ATOM 0 HG13 VAL A 4 4.173 -0.026 7.518 1.00 52.40 H new ATOM 0 HG21 VAL A 4 1.529 0.222 5.913 1.00 52.31 H new ATOM 0 HG22 VAL A 4 1.555 0.257 7.692 1.00 52.31 H new ATOM 0 HG23 VAL A 4 0.794 1.587 6.787 1.00 52.31 H new ATOM 72 N ARG A 5 5.363 2.631 8.981 1.00 60.12 N ATOM 73 CA ARG A 5 6.804 2.959 9.095 1.00 65.23 C ATOM 74 C ARG A 5 7.638 1.984 8.219 1.00 40.00 C ATOM 75 O ARG A 5 7.456 0.764 8.299 1.00 13.14 O ATOM 76 CB ARG A 5 7.208 2.864 10.593 1.00 71.43 C ATOM 77 CG ARG A 5 8.717 2.991 10.912 1.00 42.24 C ATOM 78 CD ARG A 5 8.982 2.927 12.430 1.00 40.34 C ATOM 79 NE ARG A 5 10.415 2.825 12.766 1.00 40.31 N ATOM 80 CZ ARG A 5 10.890 2.381 13.915 1.00 14.12 C ATOM 81 NH1 ARG A 5 10.100 1.976 14.859 1.00 45.15 N ATOM 82 NH2 ARG A 5 12.160 2.341 14.111 1.00 24.53 N ATOM 0 H ARG A 5 5.051 1.951 9.674 1.00 60.12 H new ATOM 0 HA ARG A 5 6.999 3.970 8.736 1.00 65.23 H new ATOM 0 HB2 ARG A 5 6.677 3.644 11.139 1.00 71.43 H new ATOM 0 HB3 ARG A 5 6.857 1.908 10.981 1.00 71.43 H new ATOM 0 HG2 ARG A 5 9.264 2.192 10.412 1.00 42.24 H new ATOM 0 HG3 ARG A 5 9.096 3.933 10.515 1.00 42.24 H new ATOM 0 HD2 ARG A 5 8.567 3.817 12.903 1.00 40.34 H new ATOM 0 HD3 ARG A 5 8.455 2.069 12.848 1.00 40.34 H new ATOM 0 HE ARG A 5 11.088 3.119 12.058 1.00 40.31 H new ATOM 0 HH11 ARG A 5 9.089 1.996 14.722 1.00 45.15 H new ATOM 0 HH12 ARG A 5 10.489 1.637 15.739 1.00 45.15 H new ATOM 0 HH21 ARG A 5 12.799 2.652 13.379 1.00 24.53 H new ATOM 0 HH22 ARG A 5 12.529 1.998 14.998 1.00 24.53 H new ATOM 96 N SER A 6 8.535 2.532 7.375 1.00 11.12 N ATOM 97 CA SER A 6 9.372 1.742 6.425 1.00 12.15 C ATOM 98 C SER A 6 10.815 2.284 6.372 1.00 74.54 C ATOM 99 O SER A 6 11.060 3.433 6.731 1.00 12.54 O ATOM 100 CB SER A 6 8.745 1.782 5.004 1.00 63.54 C ATOM 101 OG SER A 6 9.509 1.042 4.055 1.00 24.10 O ATOM 0 H SER A 6 8.706 3.536 7.326 1.00 11.12 H new ATOM 0 HA SER A 6 9.405 0.712 6.780 1.00 12.15 H new ATOM 0 HB2 SER A 6 7.732 1.380 5.045 1.00 63.54 H new ATOM 0 HB3 SER A 6 8.664 2.818 4.674 1.00 63.54 H new ATOM 0 HG SER A 6 9.078 1.093 3.177 1.00 24.10 H new ATOM 107 N THR A 7 11.763 1.440 5.922 1.00 22.14 N ATOM 108 CA THR A 7 13.191 1.819 5.735 1.00 3.35 C ATOM 109 C THR A 7 13.519 2.098 4.241 1.00 42.15 C ATOM 110 O THR A 7 12.865 1.544 3.347 1.00 30.31 O ATOM 111 CB THR A 7 14.157 0.712 6.290 1.00 73.21 C ATOM 112 OG1 THR A 7 13.688 -0.595 5.914 1.00 33.12 O ATOM 113 CG2 THR A 7 14.316 0.804 7.819 1.00 44.11 C ATOM 0 H THR A 7 11.567 0.470 5.675 1.00 22.14 H new ATOM 0 HA THR A 7 13.347 2.737 6.302 1.00 3.35 H new ATOM 0 HB THR A 7 15.139 0.881 5.847 1.00 73.21 H new ATOM 0 HG1 THR A 7 14.300 -1.275 6.265 1.00 33.12 H new ATOM 0 HG21 THR A 7 14.992 0.021 8.162 1.00 44.11 H new ATOM 0 HG22 THR A 7 14.726 1.779 8.084 1.00 44.11 H new ATOM 0 HG23 THR A 7 13.343 0.678 8.294 1.00 44.11 H new ATOM 121 N PRO A 8 14.549 2.970 3.953 1.00 53.14 N ATOM 122 CA PRO A 8 14.943 3.343 2.575 1.00 21.34 C ATOM 123 C PRO A 8 15.898 2.309 1.895 1.00 41.24 C ATOM 124 O PRO A 8 17.097 2.556 1.708 1.00 55.03 O ATOM 125 CB PRO A 8 15.609 4.718 2.812 1.00 21.21 C ATOM 126 CG PRO A 8 16.317 4.549 4.113 1.00 21.44 C ATOM 127 CD PRO A 8 15.398 3.686 4.955 1.00 43.05 C ATOM 0 HA PRO A 8 14.107 3.369 1.876 1.00 21.34 H new ATOM 0 HB2 PRO A 8 16.302 4.971 2.009 1.00 21.21 H new ATOM 0 HB3 PRO A 8 14.870 5.518 2.859 1.00 21.21 H new ATOM 0 HG2 PRO A 8 17.287 4.072 3.974 1.00 21.44 H new ATOM 0 HG3 PRO A 8 16.500 5.512 4.590 1.00 21.44 H new ATOM 0 HD2 PRO A 8 15.962 2.986 5.571 1.00 43.05 H new ATOM 0 HD3 PRO A 8 14.793 4.290 5.631 1.00 43.05 H new ATOM 135 N GLY A 9 15.331 1.152 1.514 1.00 11.51 N ATOM 136 CA GLY A 9 16.089 0.072 0.858 1.00 33.42 C ATOM 137 C GLY A 9 15.547 -1.315 1.208 1.00 44.01 C ATOM 138 O GLY A 9 16.269 -2.154 1.768 1.00 43.41 O ATOM 0 H GLY A 9 14.343 0.939 1.650 1.00 11.51 H new ATOM 0 HA2 GLY A 9 16.054 0.211 -0.223 1.00 33.42 H new ATOM 0 HA3 GLY A 9 17.136 0.135 1.153 1.00 33.42 H new ATOM 142 N GLY A 10 14.271 -1.562 0.869 1.00 60.32 N ATOM 143 CA GLY A 10 13.616 -2.850 1.165 1.00 12.22 C ATOM 144 C GLY A 10 12.252 -3.005 0.497 1.00 22.12 C ATOM 145 O GLY A 10 11.834 -2.153 -0.289 1.00 32.31 O ATOM 0 H GLY A 10 13.672 -0.889 0.391 1.00 60.32 H new ATOM 0 HA2 GLY A 10 14.266 -3.663 0.840 1.00 12.22 H new ATOM 0 HA3 GLY A 10 13.497 -2.949 2.244 1.00 12.22 H new ATOM 149 N ASP A 11 11.566 -4.122 0.787 1.00 10.44 N ATOM 150 CA ASP A 11 10.205 -4.386 0.273 1.00 75.45 C ATOM 151 C ASP A 11 9.132 -3.878 1.275 1.00 43.32 C ATOM 152 O ASP A 11 9.088 -4.298 2.440 1.00 24.43 O ATOM 153 CB ASP A 11 10.018 -5.896 -0.062 1.00 33.24 C ATOM 154 CG ASP A 11 10.374 -6.845 1.100 1.00 73.31 C ATOM 155 OD1 ASP A 11 11.583 -7.089 1.326 1.00 30.33 O ATOM 156 OD2 ASP A 11 9.458 -7.362 1.780 1.00 14.05 O ATOM 0 H ASP A 11 11.933 -4.866 1.381 1.00 10.44 H new ATOM 0 HA ASP A 11 10.074 -3.832 -0.656 1.00 75.45 H new ATOM 0 HB2 ASP A 11 8.982 -6.067 -0.353 1.00 33.24 H new ATOM 0 HB3 ASP A 11 10.637 -6.146 -0.924 1.00 33.24 H new ATOM 161 N LEU A 12 8.296 -2.940 0.807 1.00 61.42 N ATOM 162 CA LEU A 12 7.143 -2.423 1.561 1.00 71.11 C ATOM 163 C LEU A 12 6.016 -3.470 1.561 1.00 75.40 C ATOM 164 O LEU A 12 5.760 -4.079 0.532 1.00 21.25 O ATOM 165 CB LEU A 12 6.643 -1.116 0.887 1.00 3.11 C ATOM 166 CG LEU A 12 5.443 -0.392 1.569 1.00 12.20 C ATOM 167 CD1 LEU A 12 5.803 0.081 2.999 1.00 40.52 C ATOM 168 CD2 LEU A 12 4.934 0.783 0.694 1.00 2.34 C ATOM 0 H LEU A 12 8.402 -2.514 -0.114 1.00 61.42 H new ATOM 0 HA LEU A 12 7.438 -2.216 2.590 1.00 71.11 H new ATOM 0 HB2 LEU A 12 7.478 -0.418 0.838 1.00 3.11 H new ATOM 0 HB3 LEU A 12 6.361 -1.349 -0.140 1.00 3.11 H new ATOM 0 HG LEU A 12 4.631 -1.113 1.663 1.00 12.20 H new ATOM 0 HD11 LEU A 12 4.943 0.581 3.444 1.00 40.52 H new ATOM 0 HD12 LEU A 12 6.077 -0.780 3.609 1.00 40.52 H new ATOM 0 HD13 LEU A 12 6.642 0.775 2.952 1.00 40.52 H new ATOM 0 HD21 LEU A 12 4.097 1.272 1.192 1.00 2.34 H new ATOM 0 HD22 LEU A 12 5.739 1.503 0.547 1.00 2.34 H new ATOM 0 HD23 LEU A 12 4.608 0.401 -0.274 1.00 2.34 H new ATOM 180 N GLU A 13 5.368 -3.690 2.715 1.00 11.21 N ATOM 181 CA GLU A 13 4.198 -4.588 2.822 1.00 33.23 C ATOM 182 C GLU A 13 3.086 -3.912 3.653 1.00 62.43 C ATOM 183 O GLU A 13 3.215 -3.748 4.874 1.00 54.00 O ATOM 184 CB GLU A 13 4.597 -5.958 3.436 1.00 4.21 C ATOM 185 CG GLU A 13 3.421 -6.964 3.547 1.00 35.15 C ATOM 186 CD GLU A 13 3.789 -8.370 4.054 1.00 34.21 C ATOM 187 OE1 GLU A 13 4.850 -8.554 4.688 1.00 3.31 O ATOM 188 OE2 GLU A 13 2.997 -9.306 3.827 1.00 74.01 O ATOM 0 H GLU A 13 5.635 -3.255 3.598 1.00 11.21 H new ATOM 0 HA GLU A 13 3.816 -4.778 1.819 1.00 33.23 H new ATOM 0 HB2 GLU A 13 5.385 -6.402 2.828 1.00 4.21 H new ATOM 0 HB3 GLU A 13 5.015 -5.792 4.429 1.00 4.21 H new ATOM 0 HG2 GLU A 13 2.669 -6.543 4.214 1.00 35.15 H new ATOM 0 HG3 GLU A 13 2.957 -7.062 2.565 1.00 35.15 H new ATOM 195 N LEU A 14 2.010 -3.498 2.968 1.00 31.33 N ATOM 196 CA LEU A 14 0.847 -2.854 3.597 1.00 62.10 C ATOM 197 C LEU A 14 -0.208 -3.920 3.940 1.00 74.25 C ATOM 198 O LEU A 14 -0.904 -4.425 3.053 1.00 35.44 O ATOM 199 CB LEU A 14 0.255 -1.784 2.639 1.00 12.33 C ATOM 200 CG LEU A 14 1.255 -0.692 2.143 1.00 63.53 C ATOM 201 CD1 LEU A 14 0.539 0.401 1.332 1.00 33.41 C ATOM 202 CD2 LEU A 14 2.054 -0.076 3.308 1.00 74.21 C ATOM 0 H LEU A 14 1.921 -3.601 1.957 1.00 31.33 H new ATOM 0 HA LEU A 14 1.156 -2.359 4.517 1.00 62.10 H new ATOM 0 HB2 LEU A 14 -0.161 -2.292 1.769 1.00 12.33 H new ATOM 0 HB3 LEU A 14 -0.574 -1.289 3.145 1.00 12.33 H new ATOM 0 HG LEU A 14 1.965 -1.189 1.483 1.00 63.53 H new ATOM 0 HD11 LEU A 14 1.265 1.144 1.003 1.00 33.41 H new ATOM 0 HD12 LEU A 14 0.059 -0.047 0.462 1.00 33.41 H new ATOM 0 HD13 LEU A 14 -0.215 0.882 1.955 1.00 33.41 H new ATOM 0 HD21 LEU A 14 2.738 0.679 2.921 1.00 74.21 H new ATOM 0 HD22 LEU A 14 1.367 0.386 4.016 1.00 74.21 H new ATOM 0 HD23 LEU A 14 2.623 -0.857 3.812 1.00 74.21 H new ATOM 214 N VAL A 15 -0.299 -4.263 5.233 1.00 42.41 N ATOM 215 CA VAL A 15 -1.255 -5.265 5.741 1.00 71.23 C ATOM 216 C VAL A 15 -2.487 -4.538 6.310 1.00 34.31 C ATOM 217 O VAL A 15 -2.387 -3.836 7.323 1.00 60.12 O ATOM 218 CB VAL A 15 -0.605 -6.172 6.858 1.00 3.10 C ATOM 219 CG1 VAL A 15 -1.541 -7.346 7.254 1.00 44.11 C ATOM 220 CG2 VAL A 15 0.790 -6.682 6.418 1.00 51.35 C ATOM 0 H VAL A 15 0.288 -3.854 5.960 1.00 42.41 H new ATOM 0 HA VAL A 15 -1.547 -5.915 4.916 1.00 71.23 H new ATOM 0 HB VAL A 15 -0.468 -5.556 7.746 1.00 3.10 H new ATOM 0 HG11 VAL A 15 -1.062 -7.949 8.025 1.00 44.11 H new ATOM 0 HG12 VAL A 15 -2.481 -6.949 7.637 1.00 44.11 H new ATOM 0 HG13 VAL A 15 -1.738 -7.965 6.379 1.00 44.11 H new ATOM 0 HG21 VAL A 15 1.215 -7.304 7.206 1.00 51.35 H new ATOM 0 HG22 VAL A 15 0.691 -7.269 5.505 1.00 51.35 H new ATOM 0 HG23 VAL A 15 1.447 -5.832 6.233 1.00 51.35 H new ATOM 230 N VAL A 16 -3.643 -4.688 5.647 1.00 62.21 N ATOM 231 CA VAL A 16 -4.883 -3.988 6.036 1.00 45.25 C ATOM 232 C VAL A 16 -5.803 -4.938 6.822 1.00 31.13 C ATOM 233 O VAL A 16 -6.107 -6.031 6.353 1.00 42.31 O ATOM 234 CB VAL A 16 -5.681 -3.417 4.789 1.00 22.12 C ATOM 235 CG1 VAL A 16 -6.533 -2.195 5.186 1.00 54.33 C ATOM 236 CG2 VAL A 16 -4.749 -3.075 3.613 1.00 34.33 C ATOM 0 H VAL A 16 -3.748 -5.292 4.832 1.00 62.21 H new ATOM 0 HA VAL A 16 -4.582 -3.144 6.657 1.00 45.25 H new ATOM 0 HB VAL A 16 -6.352 -4.207 4.452 1.00 22.12 H new ATOM 0 HG11 VAL A 16 -7.068 -1.825 4.312 1.00 54.33 H new ATOM 0 HG12 VAL A 16 -7.250 -2.485 5.954 1.00 54.33 H new ATOM 0 HG13 VAL A 16 -5.884 -1.409 5.573 1.00 54.33 H new ATOM 0 HG21 VAL A 16 -5.339 -2.688 2.782 1.00 34.33 H new ATOM 0 HG22 VAL A 16 -4.027 -2.321 3.928 1.00 34.33 H new ATOM 0 HG23 VAL A 16 -4.220 -3.973 3.295 1.00 34.33 H new ATOM 246 N HIS A 17 -6.232 -4.512 8.015 1.00 72.44 N ATOM 247 CA HIS A 17 -7.212 -5.254 8.838 1.00 25.22 C ATOM 248 C HIS A 17 -8.637 -4.674 8.682 1.00 21.04 C ATOM 249 O HIS A 17 -9.497 -4.885 9.550 1.00 72.03 O ATOM 250 CB HIS A 17 -6.737 -5.281 10.315 1.00 53.34 C ATOM 251 CG HIS A 17 -5.547 -6.185 10.535 1.00 24.13 C ATOM 252 ND1 HIS A 17 -4.280 -5.901 10.066 1.00 41.12 N ATOM 253 CD2 HIS A 17 -5.449 -7.400 11.131 1.00 44.22 C ATOM 254 CE1 HIS A 17 -3.473 -6.898 10.357 1.00 71.20 C ATOM 255 NE2 HIS A 17 -4.148 -7.814 11.006 1.00 11.12 N ATOM 0 H HIS A 17 -5.913 -3.643 8.444 1.00 72.44 H new ATOM 0 HA HIS A 17 -7.268 -6.284 8.485 1.00 25.22 H new ATOM 0 HB2 HIS A 17 -6.480 -4.269 10.627 1.00 53.34 H new ATOM 0 HB3 HIS A 17 -7.559 -5.611 10.950 1.00 53.34 H new ATOM 0 HD2 HIS A 17 -6.249 -7.941 11.615 1.00 44.22 H new ATOM 0 HE1 HIS A 17 -2.425 -6.953 10.102 1.00 71.20 H new ATOM 0 HE2 HIS A 17 -3.768 -8.692 11.360 1.00 11.12 H new ATOM 264 N LEU A 18 -8.870 -3.945 7.557 1.00 0.13 N ATOM 265 CA LEU A 18 -10.235 -3.604 7.062 1.00 25.41 C ATOM 266 C LEU A 18 -11.153 -4.848 7.006 1.00 43.04 C ATOM 267 O LEU A 18 -10.728 -5.916 6.564 1.00 52.24 O ATOM 268 CB LEU A 18 -10.159 -2.970 5.628 1.00 10.30 C ATOM 269 CG LEU A 18 -9.982 -1.426 5.548 1.00 3.33 C ATOM 270 CD1 LEU A 18 -9.911 -0.954 4.073 1.00 15.22 C ATOM 271 CD2 LEU A 18 -11.109 -0.708 6.316 1.00 42.31 C ATOM 0 H LEU A 18 -8.121 -3.578 6.969 1.00 0.13 H new ATOM 0 HA LEU A 18 -10.657 -2.887 7.766 1.00 25.41 H new ATOM 0 HB2 LEU A 18 -9.329 -3.434 5.096 1.00 10.30 H new ATOM 0 HB3 LEU A 18 -11.070 -3.235 5.091 1.00 10.30 H new ATOM 0 HG LEU A 18 -9.037 -1.164 6.023 1.00 3.33 H new ATOM 0 HD11 LEU A 18 -9.787 0.129 4.043 1.00 15.22 H new ATOM 0 HD12 LEU A 18 -9.064 -1.430 3.579 1.00 15.22 H new ATOM 0 HD13 LEU A 18 -10.832 -1.228 3.558 1.00 15.22 H new ATOM 0 HD21 LEU A 18 -10.966 0.370 6.247 1.00 42.31 H new ATOM 0 HD22 LEU A 18 -12.073 -0.975 5.882 1.00 42.31 H new ATOM 0 HD23 LEU A 18 -11.086 -1.011 7.363 1.00 42.31 H new ATOM 283 N SER A 19 -12.418 -4.685 7.429 1.00 41.20 N ATOM 284 CA SER A 19 -13.430 -5.758 7.335 1.00 14.23 C ATOM 285 C SER A 19 -13.984 -5.844 5.887 1.00 42.51 C ATOM 286 O SER A 19 -15.056 -5.317 5.574 1.00 25.44 O ATOM 287 CB SER A 19 -14.566 -5.526 8.364 1.00 24.20 C ATOM 288 OG SER A 19 -15.482 -6.608 8.381 1.00 21.10 O ATOM 0 H SER A 19 -12.767 -3.820 7.841 1.00 41.20 H new ATOM 0 HA SER A 19 -12.959 -6.712 7.574 1.00 14.23 H new ATOM 0 HB2 SER A 19 -14.137 -5.396 9.358 1.00 24.20 H new ATOM 0 HB3 SER A 19 -15.095 -4.604 8.122 1.00 24.20 H new ATOM 0 HG SER A 19 -16.185 -6.431 9.041 1.00 21.10 H new ATOM 294 N GLY A 20 -13.178 -6.445 4.989 1.00 53.51 N ATOM 295 CA GLY A 20 -13.563 -6.689 3.591 1.00 12.05 C ATOM 296 C GLY A 20 -13.588 -8.188 3.283 1.00 33.34 C ATOM 297 O GLY A 20 -12.593 -8.721 2.775 1.00 3.41 O ATOM 0 H GLY A 20 -12.240 -6.774 5.217 1.00 53.51 H new ATOM 0 HA2 GLY A 20 -14.546 -6.258 3.400 1.00 12.05 H new ATOM 0 HA3 GLY A 20 -12.861 -6.189 2.924 1.00 12.05 H new ATOM 301 N PRO A 21 -14.728 -8.899 3.573 1.00 0.11 N ATOM 302 CA PRO A 21 -14.772 -10.390 3.606 1.00 14.23 C ATOM 303 C PRO A 21 -14.401 -11.058 2.248 1.00 63.20 C ATOM 304 O PRO A 21 -13.531 -11.937 2.193 1.00 54.40 O ATOM 305 CB PRO A 21 -16.239 -10.702 4.027 1.00 34.10 C ATOM 306 CG PRO A 21 -16.773 -9.417 4.601 1.00 72.02 C ATOM 307 CD PRO A 21 -16.065 -8.312 3.859 1.00 20.54 C ATOM 0 HA PRO A 21 -14.030 -10.798 4.292 1.00 14.23 H new ATOM 0 HB2 PRO A 21 -16.832 -11.027 3.172 1.00 34.10 H new ATOM 0 HB3 PRO A 21 -16.274 -11.505 4.763 1.00 34.10 H new ATOM 0 HG2 PRO A 21 -17.853 -9.348 4.468 1.00 72.02 H new ATOM 0 HG3 PRO A 21 -16.579 -9.356 5.672 1.00 72.02 H new ATOM 0 HD2 PRO A 21 -16.590 -8.041 2.943 1.00 20.54 H new ATOM 0 HD3 PRO A 21 -15.987 -7.407 4.462 1.00 20.54 H new ATOM 315 N GLY A 22 -15.065 -10.609 1.170 1.00 23.13 N ATOM 316 CA GLY A 22 -14.785 -11.065 -0.199 1.00 13.52 C ATOM 317 C GLY A 22 -14.718 -9.890 -1.174 1.00 61.04 C ATOM 318 O GLY A 22 -15.754 -9.416 -1.647 1.00 63.24 O ATOM 0 H GLY A 22 -15.813 -9.918 1.225 1.00 23.13 H new ATOM 0 HA2 GLY A 22 -13.841 -11.609 -0.217 1.00 13.52 H new ATOM 0 HA3 GLY A 22 -15.561 -11.761 -0.518 1.00 13.52 H new ATOM 322 N GLY A 23 -13.494 -9.408 -1.457 1.00 3.44 N ATOM 323 CA GLY A 23 -13.284 -8.253 -2.345 1.00 43.41 C ATOM 324 C GLY A 23 -12.759 -8.639 -3.744 1.00 44.32 C ATOM 325 O GLY A 23 -13.507 -9.242 -4.517 1.00 2.03 O ATOM 0 H GLY A 23 -12.632 -9.804 -1.081 1.00 3.44 H new ATOM 0 HA2 GLY A 23 -14.225 -7.714 -2.455 1.00 43.41 H new ATOM 0 HA3 GLY A 23 -12.577 -7.568 -1.876 1.00 43.41 H new ATOM 329 N PRO A 24 -11.470 -8.320 -4.118 1.00 21.25 N ATOM 330 CA PRO A 24 -10.472 -7.639 -3.239 1.00 43.54 C ATOM 331 C PRO A 24 -10.638 -6.099 -3.173 1.00 44.13 C ATOM 332 O PRO A 24 -11.541 -5.516 -3.790 1.00 32.15 O ATOM 333 CB PRO A 24 -9.135 -8.026 -3.916 1.00 23.24 C ATOM 334 CG PRO A 24 -9.469 -8.067 -5.379 1.00 41.21 C ATOM 335 CD PRO A 24 -10.886 -8.620 -5.459 1.00 3.00 C ATOM 0 HA PRO A 24 -10.566 -7.944 -2.197 1.00 43.54 H new ATOM 0 HB2 PRO A 24 -8.354 -7.295 -3.705 1.00 23.24 H new ATOM 0 HB3 PRO A 24 -8.773 -8.991 -3.562 1.00 23.24 H new ATOM 0 HG2 PRO A 24 -9.410 -7.073 -5.823 1.00 41.21 H new ATOM 0 HG3 PRO A 24 -8.769 -8.701 -5.923 1.00 41.21 H new ATOM 0 HD2 PRO A 24 -11.455 -8.144 -6.257 1.00 3.00 H new ATOM 0 HD3 PRO A 24 -10.885 -9.691 -5.663 1.00 3.00 H new ATOM 343 N VAL A 25 -9.765 -5.459 -2.384 1.00 70.20 N ATOM 344 CA VAL A 25 -9.644 -3.988 -2.344 1.00 44.40 C ATOM 345 C VAL A 25 -8.795 -3.481 -3.541 1.00 34.32 C ATOM 346 O VAL A 25 -7.839 -4.149 -3.965 1.00 23.52 O ATOM 347 CB VAL A 25 -9.023 -3.517 -0.970 1.00 64.24 C ATOM 348 CG1 VAL A 25 -8.580 -2.036 -0.988 1.00 2.23 C ATOM 349 CG2 VAL A 25 -10.021 -3.769 0.190 1.00 60.05 C ATOM 0 H VAL A 25 -9.122 -5.941 -1.755 1.00 70.20 H new ATOM 0 HA VAL A 25 -10.641 -3.556 -2.427 1.00 44.40 H new ATOM 0 HB VAL A 25 -8.124 -4.113 -0.810 1.00 64.24 H new ATOM 0 HG11 VAL A 25 -8.161 -1.770 -0.017 1.00 2.23 H new ATOM 0 HG12 VAL A 25 -7.825 -1.891 -1.761 1.00 2.23 H new ATOM 0 HG13 VAL A 25 -9.441 -1.401 -1.198 1.00 2.23 H new ATOM 0 HG21 VAL A 25 -9.578 -3.439 1.130 1.00 60.05 H new ATOM 0 HG22 VAL A 25 -10.940 -3.212 0.007 1.00 60.05 H new ATOM 0 HG23 VAL A 25 -10.248 -4.833 0.250 1.00 60.05 H new ATOM 359 N ARG A 26 -9.148 -2.293 -4.066 1.00 72.42 N ATOM 360 CA ARG A 26 -8.425 -1.644 -5.179 1.00 14.22 C ATOM 361 C ARG A 26 -7.444 -0.603 -4.604 1.00 31.03 C ATOM 362 O ARG A 26 -7.827 0.247 -3.804 1.00 70.22 O ATOM 363 CB ARG A 26 -9.458 -0.985 -6.174 1.00 32.14 C ATOM 364 CG ARG A 26 -9.337 -1.448 -7.646 1.00 61.00 C ATOM 365 CD ARG A 26 -9.410 -2.983 -7.802 1.00 74.11 C ATOM 366 NE ARG A 26 -10.604 -3.571 -7.160 1.00 64.03 N ATOM 367 CZ ARG A 26 -11.016 -4.811 -7.313 1.00 13.21 C ATOM 368 NH1 ARG A 26 -10.410 -5.643 -8.098 1.00 45.22 N ATOM 369 NH2 ARG A 26 -12.039 -5.221 -6.657 1.00 43.12 N ATOM 0 H ARG A 26 -9.945 -1.753 -3.730 1.00 72.42 H new ATOM 0 HA ARG A 26 -7.852 -2.382 -5.739 1.00 14.22 H new ATOM 0 HB2 ARG A 26 -10.467 -1.202 -5.823 1.00 32.14 H new ATOM 0 HB3 ARG A 26 -9.334 0.097 -6.138 1.00 32.14 H new ATOM 0 HG2 ARG A 26 -10.134 -0.990 -8.232 1.00 61.00 H new ATOM 0 HG3 ARG A 26 -8.393 -1.091 -8.057 1.00 61.00 H new ATOM 0 HD2 ARG A 26 -9.413 -3.235 -8.862 1.00 74.11 H new ATOM 0 HD3 ARG A 26 -8.515 -3.430 -7.370 1.00 74.11 H new ATOM 0 HE ARG A 26 -11.153 -2.967 -6.549 1.00 64.03 H new ATOM 0 HH11 ARG A 26 -9.587 -5.344 -8.621 1.00 45.22 H new ATOM 0 HH12 ARG A 26 -10.756 -6.598 -8.194 1.00 45.22 H new ATOM 0 HH21 ARG A 26 -12.526 -4.587 -6.023 1.00 43.12 H new ATOM 0 HH22 ARG A 26 -12.366 -6.181 -6.769 1.00 43.12 H new ATOM 383 N TRP A 27 -6.176 -0.693 -5.016 1.00 41.41 N ATOM 384 CA TRP A 27 -5.088 0.167 -4.505 1.00 43.54 C ATOM 385 C TRP A 27 -4.771 1.311 -5.482 1.00 73.11 C ATOM 386 O TRP A 27 -4.717 1.092 -6.693 1.00 44.11 O ATOM 387 CB TRP A 27 -3.824 -0.691 -4.264 1.00 21.33 C ATOM 388 CG TRP A 27 -3.938 -1.623 -3.092 1.00 4.44 C ATOM 389 CD1 TRP A 27 -4.375 -2.921 -3.090 1.00 54.55 C ATOM 390 CD2 TRP A 27 -3.617 -1.305 -1.741 1.00 74.14 C ATOM 391 NE1 TRP A 27 -4.304 -3.433 -1.822 1.00 2.45 N ATOM 392 CE2 TRP A 27 -3.847 -2.457 -0.975 1.00 14.22 C ATOM 393 CE3 TRP A 27 -3.143 -0.150 -1.110 1.00 34.24 C ATOM 394 CZ2 TRP A 27 -3.617 -2.491 0.389 1.00 51.33 C ATOM 395 CZ3 TRP A 27 -2.913 -0.185 0.244 1.00 52.41 C ATOM 396 CH2 TRP A 27 -3.149 -1.347 0.983 1.00 22.32 C ATOM 0 H TRP A 27 -5.867 -1.366 -5.717 1.00 41.41 H new ATOM 0 HA TRP A 27 -5.415 0.614 -3.566 1.00 43.54 H new ATOM 0 HB2 TRP A 27 -3.616 -1.274 -5.161 1.00 21.33 H new ATOM 0 HB3 TRP A 27 -2.972 -0.030 -4.109 1.00 21.33 H new ATOM 0 HD1 TRP A 27 -4.723 -3.460 -3.959 1.00 54.55 H new ATOM 0 HE1 TRP A 27 -4.551 -4.385 -1.552 1.00 2.45 H new ATOM 0 HE3 TRP A 27 -2.961 0.752 -1.676 1.00 34.24 H new ATOM 0 HZ2 TRP A 27 -3.799 -3.386 0.965 1.00 51.33 H new ATOM 0 HZ3 TRP A 27 -2.544 0.698 0.744 1.00 52.41 H new ATOM 0 HH2 TRP A 27 -2.959 -1.344 2.046 1.00 22.32 H new ATOM 407 N TYR A 28 -4.570 2.540 -4.949 1.00 1.43 N ATOM 408 CA TYR A 28 -4.145 3.714 -5.757 1.00 23.01 C ATOM 409 C TYR A 28 -2.959 4.448 -5.084 1.00 2.30 C ATOM 410 O TYR A 28 -3.094 4.984 -3.992 1.00 10.52 O ATOM 411 CB TYR A 28 -5.339 4.696 -5.935 1.00 20.45 C ATOM 412 CG TYR A 28 -6.561 4.063 -6.624 1.00 55.22 C ATOM 413 CD1 TYR A 28 -6.646 4.001 -8.014 1.00 43.23 C ATOM 414 CD2 TYR A 28 -7.611 3.500 -5.889 1.00 30.31 C ATOM 415 CE1 TYR A 28 -7.723 3.419 -8.644 1.00 74.34 C ATOM 416 CE2 TYR A 28 -8.694 2.918 -6.520 1.00 64.12 C ATOM 417 CZ TYR A 28 -8.742 2.875 -7.895 1.00 31.31 C ATOM 418 OH TYR A 28 -9.817 2.287 -8.520 1.00 21.13 O ATOM 0 H TYR A 28 -4.696 2.747 -3.958 1.00 1.43 H new ATOM 0 HA TYR A 28 -3.820 3.357 -6.734 1.00 23.01 H new ATOM 0 HB2 TYR A 28 -5.638 5.072 -4.957 1.00 20.45 H new ATOM 0 HB3 TYR A 28 -5.008 5.555 -6.519 1.00 20.45 H new ATOM 0 HD1 TYR A 28 -5.849 4.419 -8.610 1.00 43.23 H new ATOM 0 HD2 TYR A 28 -7.574 3.521 -4.810 1.00 30.31 H new ATOM 0 HE1 TYR A 28 -7.768 3.389 -9.723 1.00 74.34 H new ATOM 0 HE2 TYR A 28 -9.500 2.498 -5.936 1.00 64.12 H new ATOM 0 HH TYR A 28 -10.445 1.953 -7.846 1.00 21.13 H new ATOM 428 N LYS A 29 -1.819 4.536 -5.783 1.00 13.24 N ATOM 429 CA LYS A 29 -0.629 5.278 -5.311 1.00 65.15 C ATOM 430 C LYS A 29 -0.467 6.569 -6.127 1.00 14.54 C ATOM 431 O LYS A 29 -0.421 6.525 -7.369 1.00 24.30 O ATOM 432 CB LYS A 29 0.645 4.395 -5.397 1.00 64.12 C ATOM 433 CG LYS A 29 1.999 5.135 -5.192 1.00 35.54 C ATOM 434 CD LYS A 29 2.084 5.911 -3.852 1.00 42.30 C ATOM 435 CE LYS A 29 3.443 6.603 -3.658 1.00 14.24 C ATOM 436 NZ LYS A 29 4.570 5.634 -3.694 1.00 62.44 N ATOM 0 H LYS A 29 -1.690 4.096 -6.694 1.00 13.24 H new ATOM 0 HA LYS A 29 -0.770 5.544 -4.263 1.00 65.15 H new ATOM 0 HB2 LYS A 29 0.568 3.605 -4.650 1.00 64.12 H new ATOM 0 HB3 LYS A 29 0.662 3.910 -6.373 1.00 64.12 H new ATOM 0 HG2 LYS A 29 2.811 4.409 -5.234 1.00 35.54 H new ATOM 0 HG3 LYS A 29 2.152 5.832 -6.016 1.00 35.54 H new ATOM 0 HD2 LYS A 29 1.291 6.658 -3.818 1.00 42.30 H new ATOM 0 HD3 LYS A 29 1.909 5.222 -3.025 1.00 42.30 H new ATOM 0 HE2 LYS A 29 3.583 7.352 -4.437 1.00 14.24 H new ATOM 0 HE3 LYS A 29 3.449 7.131 -2.704 1.00 14.24 H new ATOM 0 HZ1 LYS A 29 5.454 6.120 -3.442 1.00 62.44 H new ATOM 0 HZ2 LYS A 29 4.391 4.868 -3.014 1.00 62.44 H new ATOM 0 HZ3 LYS A 29 4.655 5.235 -4.651 1.00 62.44 H new ATOM 450 N ASP A 30 -0.406 7.710 -5.396 1.00 54.43 N ATOM 451 CA ASP A 30 -0.293 9.072 -5.968 1.00 72.23 C ATOM 452 C ASP A 30 -1.583 9.448 -6.776 1.00 42.31 C ATOM 453 O ASP A 30 -1.630 10.465 -7.473 1.00 54.53 O ATOM 454 CB ASP A 30 1.020 9.183 -6.814 1.00 73.14 C ATOM 455 CG ASP A 30 1.450 10.628 -7.120 1.00 23.43 C ATOM 456 OD1 ASP A 30 1.965 11.297 -6.204 1.00 22.23 O ATOM 457 OD2 ASP A 30 1.268 11.099 -8.263 1.00 62.30 O ATOM 0 H ASP A 30 -0.435 7.708 -4.376 1.00 54.43 H new ATOM 0 HA ASP A 30 -0.220 9.804 -5.163 1.00 72.23 H new ATOM 0 HB2 ASP A 30 1.827 8.681 -6.280 1.00 73.14 H new ATOM 0 HB3 ASP A 30 0.880 8.650 -7.754 1.00 73.14 H new ATOM 462 N GLY A 31 -2.651 8.631 -6.608 1.00 73.03 N ATOM 463 CA GLY A 31 -3.906 8.768 -7.360 1.00 72.13 C ATOM 464 C GLY A 31 -4.133 7.651 -8.390 1.00 0.31 C ATOM 465 O GLY A 31 -5.281 7.373 -8.744 1.00 5.02 O ATOM 0 H GLY A 31 -2.658 7.858 -5.943 1.00 73.03 H new ATOM 0 HA2 GLY A 31 -4.740 8.779 -6.659 1.00 72.13 H new ATOM 0 HA3 GLY A 31 -3.909 9.730 -7.873 1.00 72.13 H new ATOM 469 N GLU A 32 -3.047 6.986 -8.854 1.00 45.12 N ATOM 470 CA GLU A 32 -3.118 5.987 -9.958 1.00 15.11 C ATOM 471 C GLU A 32 -3.088 4.548 -9.412 1.00 10.34 C ATOM 472 O GLU A 32 -2.345 4.267 -8.486 1.00 42.11 O ATOM 473 CB GLU A 32 -1.948 6.195 -10.957 1.00 43.30 C ATOM 474 CG GLU A 32 -1.971 5.220 -12.157 1.00 11.21 C ATOM 475 CD GLU A 32 -0.893 5.501 -13.204 1.00 31.24 C ATOM 476 OE1 GLU A 32 0.225 4.952 -13.093 1.00 10.21 O ATOM 477 OE2 GLU A 32 -1.157 6.282 -14.146 1.00 63.51 O ATOM 0 H GLU A 32 -2.107 7.121 -8.482 1.00 45.12 H new ATOM 0 HA GLU A 32 -4.064 6.137 -10.479 1.00 15.11 H new ATOM 0 HB2 GLU A 32 -1.980 7.218 -11.332 1.00 43.30 H new ATOM 0 HB3 GLU A 32 -1.004 6.080 -10.425 1.00 43.30 H new ATOM 0 HG2 GLU A 32 -1.848 4.202 -11.788 1.00 11.21 H new ATOM 0 HG3 GLU A 32 -2.949 5.270 -12.635 1.00 11.21 H new ATOM 484 N ARG A 33 -3.872 3.646 -10.033 1.00 32.44 N ATOM 485 CA ARG A 33 -4.005 2.231 -9.605 1.00 71.03 C ATOM 486 C ARG A 33 -2.648 1.467 -9.578 1.00 2.54 C ATOM 487 O ARG A 33 -1.709 1.808 -10.314 1.00 3.31 O ATOM 488 CB ARG A 33 -5.020 1.471 -10.520 1.00 53.15 C ATOM 489 CG ARG A 33 -4.464 0.990 -11.894 1.00 33.12 C ATOM 490 CD ARG A 33 -4.147 2.139 -12.871 1.00 31.02 C ATOM 491 NE ARG A 33 -3.425 1.672 -14.069 1.00 41.35 N ATOM 492 CZ ARG A 33 -2.959 2.440 -15.036 1.00 14.34 C ATOM 493 NH1 ARG A 33 -3.186 3.717 -15.064 1.00 41.32 N ATOM 494 NH2 ARG A 33 -2.277 1.911 -15.992 1.00 41.23 N ATOM 0 H ARG A 33 -4.436 3.875 -10.851 1.00 32.44 H new ATOM 0 HA ARG A 33 -4.378 2.259 -8.581 1.00 71.03 H new ATOM 0 HB2 ARG A 33 -5.392 0.603 -9.976 1.00 53.15 H new ATOM 0 HB3 ARG A 33 -5.874 2.123 -10.703 1.00 53.15 H new ATOM 0 HG2 ARG A 33 -3.558 0.408 -11.726 1.00 33.12 H new ATOM 0 HG3 ARG A 33 -5.191 0.322 -12.356 1.00 33.12 H new ATOM 0 HD2 ARG A 33 -5.076 2.622 -13.175 1.00 31.02 H new ATOM 0 HD3 ARG A 33 -3.548 2.893 -12.360 1.00 31.02 H new ATOM 0 HE ARG A 33 -3.272 0.667 -14.158 1.00 41.35 H new ATOM 0 HH11 ARG A 33 -3.738 4.153 -14.325 1.00 41.32 H new ATOM 0 HH12 ARG A 33 -2.813 4.285 -15.825 1.00 41.32 H new ATOM 0 HH21 ARG A 33 -2.101 0.906 -15.998 1.00 41.23 H new ATOM 0 HH22 ARG A 33 -1.913 2.497 -16.744 1.00 41.23 H new ATOM 508 N LEU A 34 -2.561 0.441 -8.716 1.00 73.32 N ATOM 509 CA LEU A 34 -1.418 -0.503 -8.694 1.00 24.21 C ATOM 510 C LEU A 34 -1.724 -1.735 -9.569 1.00 34.40 C ATOM 511 O LEU A 34 -2.890 -2.060 -9.825 1.00 61.01 O ATOM 512 CB LEU A 34 -1.067 -0.947 -7.240 1.00 65.52 C ATOM 513 CG LEU A 34 -0.291 0.090 -6.359 1.00 40.30 C ATOM 514 CD1 LEU A 34 1.053 0.495 -7.002 1.00 21.41 C ATOM 515 CD2 LEU A 34 -1.153 1.316 -6.061 1.00 33.10 C ATOM 0 H LEU A 34 -3.274 0.238 -8.016 1.00 73.32 H new ATOM 0 HA LEU A 34 -0.551 0.017 -9.101 1.00 24.21 H new ATOM 0 HB2 LEU A 34 -1.995 -1.202 -6.728 1.00 65.52 H new ATOM 0 HB3 LEU A 34 -0.473 -1.859 -7.296 1.00 65.52 H new ATOM 0 HG LEU A 34 -0.062 -0.397 -5.411 1.00 40.30 H new ATOM 0 HD11 LEU A 34 1.561 1.215 -6.361 1.00 21.41 H new ATOM 0 HD12 LEU A 34 1.680 -0.389 -7.122 1.00 21.41 H new ATOM 0 HD13 LEU A 34 0.869 0.945 -7.978 1.00 21.41 H new ATOM 0 HD21 LEU A 34 -0.588 2.018 -5.448 1.00 33.10 H new ATOM 0 HD22 LEU A 34 -1.436 1.798 -6.997 1.00 33.10 H new ATOM 0 HD23 LEU A 34 -2.051 1.008 -5.525 1.00 33.10 H new ATOM 527 N ALA A 35 -0.658 -2.427 -9.993 1.00 30.22 N ATOM 528 CA ALA A 35 -0.744 -3.586 -10.903 1.00 62.43 C ATOM 529 C ALA A 35 0.051 -4.776 -10.335 1.00 44.14 C ATOM 530 O ALA A 35 1.224 -4.617 -9.971 1.00 64.34 O ATOM 531 CB ALA A 35 -0.216 -3.177 -12.286 1.00 2.33 C ATOM 0 H ALA A 35 0.297 -2.200 -9.714 1.00 30.22 H new ATOM 0 HA ALA A 35 -1.783 -3.901 -10.999 1.00 62.43 H new ATOM 0 HB1 ALA A 35 -0.276 -4.028 -12.965 1.00 2.33 H new ATOM 0 HB2 ALA A 35 -0.818 -2.357 -12.678 1.00 2.33 H new ATOM 0 HB3 ALA A 35 0.822 -2.855 -12.199 1.00 2.33 H new ATOM 537 N SER A 36 -0.600 -5.959 -10.265 1.00 44.00 N ATOM 538 CA SER A 36 0.015 -7.206 -9.752 1.00 33.43 C ATOM 539 C SER A 36 1.182 -7.679 -10.668 1.00 13.10 C ATOM 540 O SER A 36 0.983 -8.403 -11.650 1.00 43.30 O ATOM 541 CB SER A 36 -1.060 -8.314 -9.591 1.00 74.44 C ATOM 542 OG SER A 36 -1.715 -8.602 -10.827 1.00 31.13 O ATOM 0 H SER A 36 -1.568 -6.077 -10.563 1.00 44.00 H new ATOM 0 HA SER A 36 0.439 -6.998 -8.770 1.00 33.43 H new ATOM 0 HB2 SER A 36 -0.592 -9.221 -9.208 1.00 74.44 H new ATOM 0 HB3 SER A 36 -1.798 -8.000 -8.853 1.00 74.44 H new ATOM 0 HG SER A 36 -1.057 -8.606 -11.553 1.00 31.13 H new ATOM 548 N GLN A 37 2.391 -7.182 -10.366 1.00 63.50 N ATOM 549 CA GLN A 37 3.635 -7.481 -11.109 1.00 5.44 C ATOM 550 C GLN A 37 4.733 -7.998 -10.144 1.00 70.20 C ATOM 551 O GLN A 37 4.448 -8.277 -8.978 1.00 22.01 O ATOM 552 CB GLN A 37 4.105 -6.194 -11.849 1.00 24.43 C ATOM 553 CG GLN A 37 3.089 -5.639 -12.871 1.00 22.02 C ATOM 554 CD GLN A 37 3.549 -4.347 -13.544 1.00 65.13 C ATOM 555 OE1 GLN A 37 3.238 -3.210 -12.947 1.00 13.14 O flip ATOM 556 NE2 GLN A 37 4.188 -4.368 -14.592 1.00 1.23 N flip ATOM 0 H GLN A 37 2.539 -6.547 -9.582 1.00 63.50 H new ATOM 0 HA GLN A 37 3.444 -8.265 -11.842 1.00 5.44 H new ATOM 0 HB2 GLN A 37 4.317 -5.422 -11.110 1.00 24.43 H new ATOM 0 HB3 GLN A 37 5.041 -6.407 -12.365 1.00 24.43 H new ATOM 0 HG2 GLN A 37 2.906 -6.393 -13.636 1.00 22.02 H new ATOM 0 HG3 GLN A 37 2.139 -5.459 -12.367 1.00 22.02 H new ATOM 0 HE21 GLN A 37 4.415 -5.259 -15.033 1.00 1.23 H new ATOM 0 HE22 GLN A 37 4.492 -3.494 -15.022 1.00 1.23 H new ATOM 565 N GLY A 38 5.981 -8.136 -10.652 1.00 31.52 N ATOM 566 CA GLY A 38 7.133 -8.559 -9.824 1.00 1.33 C ATOM 567 C GLY A 38 7.551 -7.512 -8.784 1.00 75.23 C ATOM 568 O GLY A 38 8.014 -7.855 -7.689 1.00 71.13 O ATOM 0 H GLY A 38 6.214 -7.961 -11.629 1.00 31.52 H new ATOM 0 HA2 GLY A 38 6.882 -9.488 -9.313 1.00 1.33 H new ATOM 0 HA3 GLY A 38 7.981 -8.772 -10.475 1.00 1.33 H new ATOM 572 N ARG A 39 7.401 -6.229 -9.159 1.00 75.23 N ATOM 573 CA ARG A 39 7.605 -5.083 -8.251 1.00 30.24 C ATOM 574 C ARG A 39 6.453 -4.994 -7.224 1.00 65.20 C ATOM 575 O ARG A 39 6.667 -5.094 -6.011 1.00 3.11 O ATOM 576 CB ARG A 39 7.671 -3.759 -9.071 1.00 41.32 C ATOM 577 CG ARG A 39 8.855 -3.657 -10.057 1.00 30.20 C ATOM 578 CD ARG A 39 8.821 -2.346 -10.875 1.00 22.04 C ATOM 579 NE ARG A 39 8.736 -1.149 -10.012 1.00 32.43 N ATOM 580 CZ ARG A 39 8.370 0.056 -10.399 1.00 64.11 C ATOM 581 NH1 ARG A 39 8.134 0.327 -11.646 1.00 31.25 N ATOM 582 NH2 ARG A 39 8.253 0.996 -9.522 1.00 2.54 N ATOM 0 H ARG A 39 7.134 -5.955 -10.105 1.00 75.23 H new ATOM 0 HA ARG A 39 8.545 -5.229 -7.718 1.00 30.24 H new ATOM 0 HB2 ARG A 39 6.742 -3.650 -9.631 1.00 41.32 H new ATOM 0 HB3 ARG A 39 7.724 -2.921 -8.375 1.00 41.32 H new ATOM 0 HG2 ARG A 39 9.792 -3.714 -9.504 1.00 30.20 H new ATOM 0 HG3 ARG A 39 8.834 -4.509 -10.737 1.00 30.20 H new ATOM 0 HD2 ARG A 39 9.716 -2.283 -11.493 1.00 22.04 H new ATOM 0 HD3 ARG A 39 7.967 -2.365 -11.552 1.00 22.04 H new ATOM 0 HE ARG A 39 8.983 -1.266 -9.029 1.00 32.43 H new ATOM 0 HH11 ARG A 39 8.231 -0.402 -12.353 1.00 31.25 H new ATOM 0 HH12 ARG A 39 7.852 1.269 -11.919 1.00 31.25 H new ATOM 0 HH21 ARG A 39 8.443 0.803 -8.539 1.00 2.54 H new ATOM 0 HH22 ARG A 39 7.970 1.932 -9.812 1.00 2.54 H new ATOM 596 N VAL A 40 5.226 -4.814 -7.752 1.00 32.42 N ATOM 597 CA VAL A 40 4.012 -4.578 -6.952 1.00 21.12 C ATOM 598 C VAL A 40 3.164 -5.877 -6.830 1.00 11.35 C ATOM 599 O VAL A 40 2.327 -6.181 -7.677 1.00 60.24 O ATOM 600 CB VAL A 40 3.178 -3.399 -7.579 1.00 20.41 C ATOM 601 CG1 VAL A 40 1.866 -3.161 -6.813 1.00 41.33 C ATOM 602 CG2 VAL A 40 4.026 -2.098 -7.651 1.00 34.24 C ATOM 0 H VAL A 40 5.050 -4.829 -8.757 1.00 32.42 H new ATOM 0 HA VAL A 40 4.305 -4.290 -5.942 1.00 21.12 H new ATOM 0 HB VAL A 40 2.913 -3.689 -8.596 1.00 20.41 H new ATOM 0 HG11 VAL A 40 1.318 -2.340 -7.276 1.00 41.33 H new ATOM 0 HG12 VAL A 40 1.258 -4.065 -6.843 1.00 41.33 H new ATOM 0 HG13 VAL A 40 2.090 -2.909 -5.777 1.00 41.33 H new ATOM 0 HG21 VAL A 40 3.428 -1.298 -8.088 1.00 34.24 H new ATOM 0 HG22 VAL A 40 4.338 -1.811 -6.647 1.00 34.24 H new ATOM 0 HG23 VAL A 40 4.907 -2.272 -8.269 1.00 34.24 H new ATOM 612 N GLN A 41 3.415 -6.641 -5.764 1.00 13.33 N ATOM 613 CA GLN A 41 2.798 -7.961 -5.536 1.00 2.54 C ATOM 614 C GLN A 41 1.585 -7.860 -4.579 1.00 24.11 C ATOM 615 O GLN A 41 1.733 -7.488 -3.411 1.00 11.25 O ATOM 616 CB GLN A 41 3.882 -8.911 -4.967 1.00 34.10 C ATOM 617 CG GLN A 41 5.093 -9.098 -5.907 1.00 4.12 C ATOM 618 CD GLN A 41 6.280 -9.799 -5.249 1.00 53.13 C ATOM 619 OE1 GLN A 41 6.383 -11.023 -5.254 1.00 53.22 O ATOM 620 NE2 GLN A 41 7.188 -9.031 -4.683 1.00 50.52 N ATOM 0 H GLN A 41 4.059 -6.362 -5.024 1.00 13.33 H new ATOM 0 HA GLN A 41 2.418 -8.355 -6.479 1.00 2.54 H new ATOM 0 HB2 GLN A 41 4.231 -8.520 -4.011 1.00 34.10 H new ATOM 0 HB3 GLN A 41 3.433 -9.884 -4.768 1.00 34.10 H new ATOM 0 HG2 GLN A 41 4.780 -9.674 -6.778 1.00 4.12 H new ATOM 0 HG3 GLN A 41 5.415 -8.121 -6.269 1.00 4.12 H new ATOM 0 HE21 GLN A 41 7.077 -8.017 -4.694 1.00 50.52 H new ATOM 0 HE22 GLN A 41 8.002 -9.450 -4.234 1.00 50.52 H new ATOM 629 N LEU A 42 0.385 -8.178 -5.090 1.00 33.33 N ATOM 630 CA LEU A 42 -0.861 -8.182 -4.290 1.00 21.00 C ATOM 631 C LEU A 42 -1.165 -9.594 -3.748 1.00 65.40 C ATOM 632 O LEU A 42 -1.082 -10.580 -4.486 1.00 12.12 O ATOM 633 CB LEU A 42 -2.044 -7.646 -5.143 1.00 32.54 C ATOM 634 CG LEU A 42 -1.917 -6.150 -5.584 1.00 43.20 C ATOM 635 CD1 LEU A 42 -3.090 -5.711 -6.487 1.00 32.54 C ATOM 636 CD2 LEU A 42 -1.798 -5.223 -4.353 1.00 31.34 C ATOM 0 H LEU A 42 0.246 -8.440 -6.066 1.00 33.33 H new ATOM 0 HA LEU A 42 -0.725 -7.523 -3.433 1.00 21.00 H new ATOM 0 HB2 LEU A 42 -2.139 -8.265 -6.035 1.00 32.54 H new ATOM 0 HB3 LEU A 42 -2.966 -7.764 -4.573 1.00 32.54 H new ATOM 0 HG LEU A 42 -1.004 -6.064 -6.174 1.00 43.20 H new ATOM 0 HD11 LEU A 42 -2.961 -4.666 -6.769 1.00 32.54 H new ATOM 0 HD12 LEU A 42 -3.110 -6.329 -7.384 1.00 32.54 H new ATOM 0 HD13 LEU A 42 -4.029 -5.827 -5.946 1.00 32.54 H new ATOM 0 HD21 LEU A 42 -1.711 -4.188 -4.684 1.00 31.34 H new ATOM 0 HD22 LEU A 42 -2.685 -5.331 -3.729 1.00 31.34 H new ATOM 0 HD23 LEU A 42 -0.914 -5.495 -3.777 1.00 31.34 H new ATOM 648 N GLU A 43 -1.509 -9.680 -2.448 1.00 71.55 N ATOM 649 CA GLU A 43 -1.854 -10.956 -1.776 1.00 53.21 C ATOM 650 C GLU A 43 -3.265 -10.819 -1.148 1.00 15.52 C ATOM 651 O GLU A 43 -3.439 -10.157 -0.114 1.00 13.44 O ATOM 652 CB GLU A 43 -0.760 -11.313 -0.705 1.00 41.43 C ATOM 653 CG GLU A 43 -0.523 -12.824 -0.445 1.00 61.22 C ATOM 654 CD GLU A 43 -1.652 -13.530 0.328 1.00 71.51 C ATOM 655 OE1 GLU A 43 -2.603 -14.040 -0.303 1.00 71.42 O ATOM 656 OE2 GLU A 43 -1.583 -13.590 1.576 1.00 43.32 O ATOM 0 H GLU A 43 -1.557 -8.869 -1.831 1.00 71.55 H new ATOM 0 HA GLU A 43 -1.875 -11.775 -2.495 1.00 53.21 H new ATOM 0 HB2 GLU A 43 0.184 -10.867 -1.018 1.00 41.43 H new ATOM 0 HB3 GLU A 43 -1.038 -10.843 0.238 1.00 41.43 H new ATOM 0 HG2 GLU A 43 -0.388 -13.326 -1.403 1.00 61.22 H new ATOM 0 HG3 GLU A 43 0.407 -12.941 0.111 1.00 61.22 H new ATOM 663 N GLN A 44 -4.268 -11.419 -1.815 1.00 12.21 N ATOM 664 CA GLN A 44 -5.686 -11.325 -1.409 1.00 3.12 C ATOM 665 C GLN A 44 -6.045 -12.385 -0.341 1.00 14.12 C ATOM 666 O GLN A 44 -5.899 -13.591 -0.576 1.00 34.15 O ATOM 667 CB GLN A 44 -6.607 -11.500 -2.653 1.00 74.32 C ATOM 668 CG GLN A 44 -8.127 -11.467 -2.347 1.00 24.33 C ATOM 669 CD GLN A 44 -9.015 -11.753 -3.565 1.00 15.34 C ATOM 670 OE1 GLN A 44 -8.664 -11.447 -4.701 1.00 30.42 O ATOM 671 NE2 GLN A 44 -10.172 -12.346 -3.340 1.00 52.54 N ATOM 0 H GLN A 44 -4.120 -11.984 -2.652 1.00 12.21 H new ATOM 0 HA GLN A 44 -5.842 -10.339 -0.971 1.00 3.12 H new ATOM 0 HB2 GLN A 44 -6.378 -10.712 -3.371 1.00 74.32 H new ATOM 0 HB3 GLN A 44 -6.368 -12.449 -3.134 1.00 74.32 H new ATOM 0 HG2 GLN A 44 -8.347 -12.199 -1.570 1.00 24.33 H new ATOM 0 HG3 GLN A 44 -8.385 -10.488 -1.944 1.00 24.33 H new ATOM 0 HE21 GLN A 44 -10.443 -12.591 -2.388 1.00 52.54 H new ATOM 0 HE22 GLN A 44 -10.796 -12.559 -4.118 1.00 52.54 H new ATOM 680 N ALA A 45 -6.526 -11.917 0.818 1.00 32.11 N ATOM 681 CA ALA A 45 -7.106 -12.779 1.871 1.00 24.10 C ATOM 682 C ALA A 45 -8.478 -12.222 2.339 1.00 2.14 C ATOM 683 O ALA A 45 -8.865 -11.101 1.969 1.00 11.40 O ATOM 684 CB ALA A 45 -6.118 -12.902 3.047 1.00 30.03 C ATOM 0 H ALA A 45 -6.526 -10.926 1.058 1.00 32.11 H new ATOM 0 HA ALA A 45 -7.279 -13.775 1.463 1.00 24.10 H new ATOM 0 HB1 ALA A 45 -6.550 -13.538 3.820 1.00 30.03 H new ATOM 0 HB2 ALA A 45 -5.185 -13.342 2.694 1.00 30.03 H new ATOM 0 HB3 ALA A 45 -5.919 -11.913 3.460 1.00 30.03 H new ATOM 690 N GLY A 46 -9.217 -13.030 3.126 1.00 71.44 N ATOM 691 CA GLY A 46 -10.473 -12.591 3.748 1.00 43.34 C ATOM 692 C GLY A 46 -10.243 -11.498 4.796 1.00 22.10 C ATOM 693 O GLY A 46 -9.623 -11.771 5.831 1.00 3.31 O ATOM 0 H GLY A 46 -8.960 -13.993 3.344 1.00 71.44 H new ATOM 0 HA2 GLY A 46 -11.148 -12.218 2.978 1.00 43.34 H new ATOM 0 HA3 GLY A 46 -10.964 -13.445 4.216 1.00 43.34 H new ATOM 697 N ALA A 47 -10.716 -10.266 4.494 1.00 42.34 N ATOM 698 CA ALA A 47 -10.493 -9.031 5.300 1.00 54.42 C ATOM 699 C ALA A 47 -9.054 -8.467 5.125 1.00 64.15 C ATOM 700 O ALA A 47 -8.881 -7.290 4.776 1.00 3.35 O ATOM 701 CB ALA A 47 -10.859 -9.210 6.796 1.00 45.05 C ATOM 0 H ALA A 47 -11.279 -10.093 3.661 1.00 42.34 H new ATOM 0 HA ALA A 47 -11.183 -8.288 4.901 1.00 54.42 H new ATOM 0 HB1 ALA A 47 -10.675 -8.278 7.330 1.00 45.05 H new ATOM 0 HB2 ALA A 47 -11.912 -9.477 6.884 1.00 45.05 H new ATOM 0 HB3 ALA A 47 -10.247 -10.002 7.228 1.00 45.05 H new ATOM 707 N ARG A 48 -8.034 -9.314 5.365 1.00 40.54 N ATOM 708 CA ARG A 48 -6.610 -8.950 5.201 1.00 65.45 C ATOM 709 C ARG A 48 -6.232 -8.718 3.709 1.00 33.34 C ATOM 710 O ARG A 48 -6.242 -9.644 2.889 1.00 74.12 O ATOM 711 CB ARG A 48 -5.721 -10.049 5.839 1.00 64.43 C ATOM 712 CG ARG A 48 -4.208 -9.941 5.528 1.00 13.14 C ATOM 713 CD ARG A 48 -3.375 -11.027 6.244 1.00 31.24 C ATOM 714 NE ARG A 48 -2.066 -11.238 5.605 1.00 1.12 N ATOM 715 CZ ARG A 48 -1.840 -12.045 4.589 1.00 24.53 C ATOM 716 NH1 ARG A 48 -2.794 -12.720 4.035 1.00 74.15 N ATOM 717 NH2 ARG A 48 -0.644 -12.163 4.126 1.00 11.13 N ATOM 0 H ARG A 48 -8.174 -10.274 5.679 1.00 40.54 H new ATOM 0 HA ARG A 48 -6.438 -8.004 5.713 1.00 65.45 H new ATOM 0 HB2 ARG A 48 -5.856 -10.019 6.920 1.00 64.43 H new ATOM 0 HB3 ARG A 48 -6.076 -11.022 5.500 1.00 64.43 H new ATOM 0 HG2 ARG A 48 -4.055 -10.022 4.452 1.00 13.14 H new ATOM 0 HG3 ARG A 48 -3.849 -8.956 5.828 1.00 13.14 H new ATOM 0 HD2 ARG A 48 -3.227 -10.741 7.285 1.00 31.24 H new ATOM 0 HD3 ARG A 48 -3.931 -11.965 6.247 1.00 31.24 H new ATOM 0 HE ARG A 48 -1.272 -10.718 5.978 1.00 1.12 H new ATOM 0 HH11 ARG A 48 -3.749 -12.634 4.384 1.00 74.15 H new ATOM 0 HH12 ARG A 48 -2.592 -13.338 3.249 1.00 74.15 H new ATOM 0 HH21 ARG A 48 0.120 -11.634 4.546 1.00 11.13 H new ATOM 0 HH22 ARG A 48 -0.461 -12.786 3.339 1.00 11.13 H new ATOM 731 N GLN A 49 -5.917 -7.458 3.369 1.00 43.41 N ATOM 732 CA GLN A 49 -5.440 -7.068 2.023 1.00 3.20 C ATOM 733 C GLN A 49 -3.940 -6.727 2.100 1.00 32.43 C ATOM 734 O GLN A 49 -3.508 -6.070 3.048 1.00 43.24 O ATOM 735 CB GLN A 49 -6.243 -5.841 1.510 1.00 53.32 C ATOM 736 CG GLN A 49 -7.759 -5.908 1.780 1.00 52.02 C ATOM 737 CD GLN A 49 -8.487 -7.072 1.092 1.00 33.33 C ATOM 738 OE1 GLN A 49 -8.146 -7.489 -0.014 1.00 23.11 O ATOM 739 NE2 GLN A 49 -9.493 -7.611 1.756 1.00 73.33 N ATOM 0 H GLN A 49 -5.985 -6.675 4.019 1.00 43.41 H new ATOM 0 HA GLN A 49 -5.589 -7.894 1.328 1.00 3.20 H new ATOM 0 HB2 GLN A 49 -5.843 -4.941 1.977 1.00 53.32 H new ATOM 0 HB3 GLN A 49 -6.082 -5.741 0.437 1.00 53.32 H new ATOM 0 HG2 GLN A 49 -7.919 -5.983 2.856 1.00 52.02 H new ATOM 0 HG3 GLN A 49 -8.213 -4.972 1.455 1.00 52.02 H new ATOM 0 HE21 GLN A 49 -9.754 -7.245 2.672 1.00 73.33 H new ATOM 0 HE22 GLN A 49 -10.009 -8.393 1.353 1.00 73.33 H new ATOM 748 N VAL A 50 -3.139 -7.182 1.124 1.00 21.21 N ATOM 749 CA VAL A 50 -1.671 -6.953 1.126 1.00 71.40 C ATOM 750 C VAL A 50 -1.189 -6.289 -0.192 1.00 34.33 C ATOM 751 O VAL A 50 -1.431 -6.809 -1.287 1.00 15.40 O ATOM 752 CB VAL A 50 -0.888 -8.298 1.371 1.00 23.10 C ATOM 753 CG1 VAL A 50 0.640 -8.081 1.360 1.00 14.21 C ATOM 754 CG2 VAL A 50 -1.335 -8.986 2.687 1.00 51.11 C ATOM 0 H VAL A 50 -3.476 -7.712 0.320 1.00 21.21 H new ATOM 0 HA VAL A 50 -1.458 -6.268 1.946 1.00 71.40 H new ATOM 0 HB VAL A 50 -1.135 -8.963 0.543 1.00 23.10 H new ATOM 0 HG11 VAL A 50 1.144 -9.032 1.532 1.00 14.21 H new ATOM 0 HG12 VAL A 50 0.944 -7.680 0.393 1.00 14.21 H new ATOM 0 HG13 VAL A 50 0.913 -7.378 2.147 1.00 14.21 H new ATOM 0 HG21 VAL A 50 -0.774 -9.910 2.823 1.00 51.11 H new ATOM 0 HG22 VAL A 50 -1.146 -8.319 3.528 1.00 51.11 H new ATOM 0 HG23 VAL A 50 -2.400 -9.212 2.636 1.00 51.11 H new ATOM 764 N LEU A 51 -0.508 -5.134 -0.052 1.00 21.51 N ATOM 765 CA LEU A 51 0.188 -4.422 -1.156 1.00 31.14 C ATOM 766 C LEU A 51 1.706 -4.471 -0.888 1.00 22.11 C ATOM 767 O LEU A 51 2.179 -3.904 0.097 1.00 75.41 O ATOM 768 CB LEU A 51 -0.363 -2.952 -1.241 1.00 2.11 C ATOM 769 CG LEU A 51 0.263 -1.918 -2.268 1.00 51.33 C ATOM 770 CD1 LEU A 51 1.570 -1.283 -1.757 1.00 53.32 C ATOM 771 CD2 LEU A 51 0.459 -2.553 -3.651 1.00 63.42 C ATOM 0 H LEU A 51 -0.421 -4.657 0.845 1.00 21.51 H new ATOM 0 HA LEU A 51 0.003 -4.896 -2.120 1.00 31.14 H new ATOM 0 HB2 LEU A 51 -1.428 -3.020 -1.461 1.00 2.11 H new ATOM 0 HB3 LEU A 51 -0.270 -2.515 -0.247 1.00 2.11 H new ATOM 0 HG LEU A 51 -0.459 -1.107 -2.365 1.00 51.33 H new ATOM 0 HD11 LEU A 51 1.951 -0.585 -2.502 1.00 53.32 H new ATOM 0 HD12 LEU A 51 1.376 -0.750 -0.826 1.00 53.32 H new ATOM 0 HD13 LEU A 51 2.309 -2.064 -1.580 1.00 53.32 H new ATOM 0 HD21 LEU A 51 0.890 -1.818 -4.331 1.00 63.42 H new ATOM 0 HD22 LEU A 51 1.131 -3.407 -3.567 1.00 63.42 H new ATOM 0 HD23 LEU A 51 -0.504 -2.885 -4.038 1.00 63.42 H new ATOM 783 N ARG A 52 2.475 -5.148 -1.760 1.00 44.40 N ATOM 784 CA ARG A 52 3.945 -5.256 -1.601 1.00 44.12 C ATOM 785 C ARG A 52 4.698 -4.498 -2.713 1.00 33.40 C ATOM 786 O ARG A 52 4.740 -4.943 -3.847 1.00 15.32 O ATOM 787 CB ARG A 52 4.386 -6.746 -1.557 1.00 3.03 C ATOM 788 CG ARG A 52 3.804 -7.533 -0.369 1.00 73.35 C ATOM 789 CD ARG A 52 4.225 -9.011 -0.346 1.00 71.32 C ATOM 790 NE ARG A 52 3.625 -9.713 0.806 1.00 74.22 N ATOM 791 CZ ARG A 52 3.132 -10.931 0.796 1.00 5.11 C ATOM 792 NH1 ARG A 52 3.154 -11.663 -0.266 1.00 43.55 N ATOM 793 NH2 ARG A 52 2.608 -11.409 1.871 1.00 11.23 N ATOM 0 H ARG A 52 2.108 -5.629 -2.581 1.00 44.40 H new ATOM 0 HA ARG A 52 4.206 -4.788 -0.652 1.00 44.12 H new ATOM 0 HB2 ARG A 52 4.084 -7.232 -2.485 1.00 3.03 H new ATOM 0 HB3 ARG A 52 5.474 -6.792 -1.513 1.00 3.03 H new ATOM 0 HG2 ARG A 52 4.120 -7.059 0.560 1.00 73.35 H new ATOM 0 HG3 ARG A 52 2.716 -7.474 -0.403 1.00 73.35 H new ATOM 0 HD2 ARG A 52 3.917 -9.495 -1.273 1.00 71.32 H new ATOM 0 HD3 ARG A 52 5.311 -9.083 -0.295 1.00 71.32 H new ATOM 0 HE ARG A 52 3.590 -9.206 1.690 1.00 74.22 H new ATOM 0 HH11 ARG A 52 3.562 -11.300 -1.127 1.00 43.55 H new ATOM 0 HH12 ARG A 52 2.764 -12.605 -0.244 1.00 43.55 H new ATOM 0 HH21 ARG A 52 2.579 -10.843 2.719 1.00 11.23 H new ATOM 0 HH22 ARG A 52 2.222 -12.353 1.874 1.00 11.23 H new ATOM 807 N VAL A 53 5.301 -3.345 -2.363 1.00 31.24 N ATOM 808 CA VAL A 53 6.192 -2.594 -3.277 1.00 42.31 C ATOM 809 C VAL A 53 7.667 -2.928 -2.956 1.00 21.41 C ATOM 810 O VAL A 53 8.269 -2.350 -2.038 1.00 3.23 O ATOM 811 CB VAL A 53 5.933 -1.030 -3.197 1.00 64.34 C ATOM 812 CG1 VAL A 53 6.971 -0.223 -4.018 1.00 12.23 C ATOM 813 CG2 VAL A 53 4.499 -0.685 -3.662 1.00 12.52 C ATOM 0 H VAL A 53 5.188 -2.909 -1.448 1.00 31.24 H new ATOM 0 HA VAL A 53 5.971 -2.900 -4.299 1.00 42.31 H new ATOM 0 HB VAL A 53 6.045 -0.743 -2.151 1.00 64.34 H new ATOM 0 HG11 VAL A 53 6.754 0.842 -3.933 1.00 12.23 H new ATOM 0 HG12 VAL A 53 7.972 -0.421 -3.634 1.00 12.23 H new ATOM 0 HG13 VAL A 53 6.919 -0.522 -5.065 1.00 12.23 H new ATOM 0 HG21 VAL A 53 4.345 0.392 -3.598 1.00 12.52 H new ATOM 0 HG22 VAL A 53 4.363 -1.011 -4.693 1.00 12.52 H new ATOM 0 HG23 VAL A 53 3.777 -1.193 -3.023 1.00 12.52 H new ATOM 823 N GLN A 54 8.229 -3.903 -3.694 1.00 41.23 N ATOM 824 CA GLN A 54 9.667 -4.209 -3.636 1.00 51.42 C ATOM 825 C GLN A 54 10.454 -3.073 -4.327 1.00 54.42 C ATOM 826 O GLN A 54 10.499 -2.989 -5.558 1.00 73.41 O ATOM 827 CB GLN A 54 9.983 -5.591 -4.275 1.00 50.13 C ATOM 828 CG GLN A 54 11.486 -5.947 -4.279 1.00 31.12 C ATOM 829 CD GLN A 54 11.792 -7.346 -4.812 1.00 63.33 C ATOM 830 OE1 GLN A 54 11.879 -8.304 -4.055 1.00 25.41 O ATOM 831 NE2 GLN A 54 11.944 -7.482 -6.118 1.00 63.33 N ATOM 0 H GLN A 54 7.705 -4.494 -4.340 1.00 41.23 H new ATOM 0 HA GLN A 54 9.975 -4.272 -2.592 1.00 51.42 H new ATOM 0 HB2 GLN A 54 9.437 -6.364 -3.734 1.00 50.13 H new ATOM 0 HB3 GLN A 54 9.614 -5.599 -5.301 1.00 50.13 H new ATOM 0 HG2 GLN A 54 12.021 -5.214 -4.883 1.00 31.12 H new ATOM 0 HG3 GLN A 54 11.871 -5.864 -3.263 1.00 31.12 H new ATOM 0 HE21 GLN A 54 11.867 -6.668 -6.728 1.00 63.33 H new ATOM 0 HE22 GLN A 54 12.138 -8.401 -6.516 1.00 63.33 H new ATOM 840 N GLY A 55 11.039 -2.188 -3.507 1.00 63.45 N ATOM 841 CA GLY A 55 11.698 -0.968 -3.998 1.00 42.13 C ATOM 842 C GLY A 55 11.465 0.244 -3.096 1.00 1.13 C ATOM 843 O GLY A 55 11.780 1.365 -3.500 1.00 22.12 O ATOM 0 H GLY A 55 11.069 -2.296 -2.493 1.00 63.45 H new ATOM 0 HA2 GLY A 55 12.769 -1.150 -4.082 1.00 42.13 H new ATOM 0 HA3 GLY A 55 11.333 -0.743 -5.000 1.00 42.13 H new ATOM 847 N ALA A 56 10.923 0.014 -1.870 1.00 32.51 N ATOM 848 CA ALA A 56 10.666 1.077 -0.872 1.00 13.13 C ATOM 849 C ALA A 56 11.982 1.763 -0.446 1.00 10.32 C ATOM 850 O ALA A 56 12.731 1.218 0.373 1.00 20.21 O ATOM 851 CB ALA A 56 9.926 0.509 0.351 1.00 32.44 C ATOM 0 H ALA A 56 10.653 -0.916 -1.550 1.00 32.51 H new ATOM 0 HA ALA A 56 10.028 1.829 -1.336 1.00 13.13 H new ATOM 0 HB1 ALA A 56 9.748 1.307 1.071 1.00 32.44 H new ATOM 0 HB2 ALA A 56 8.973 0.086 0.035 1.00 32.44 H new ATOM 0 HB3 ALA A 56 10.533 -0.269 0.814 1.00 32.44 H new ATOM 857 N ARG A 57 12.254 2.951 -1.025 1.00 74.04 N ATOM 858 CA ARG A 57 13.556 3.628 -0.883 1.00 22.15 C ATOM 859 C ARG A 57 13.455 5.149 -1.169 1.00 43.02 C ATOM 860 O ARG A 57 13.951 5.954 -0.378 1.00 51.33 O ATOM 861 CB ARG A 57 14.603 2.906 -1.791 1.00 4.24 C ATOM 862 CG ARG A 57 16.084 3.392 -1.697 1.00 13.02 C ATOM 863 CD ARG A 57 16.447 4.470 -2.737 1.00 41.33 C ATOM 864 NE ARG A 57 16.155 4.010 -4.109 1.00 24.31 N ATOM 865 CZ ARG A 57 16.686 4.473 -5.211 1.00 24.54 C ATOM 866 NH1 ARG A 57 17.596 5.392 -5.201 1.00 75.32 N ATOM 867 NH2 ARG A 57 16.288 3.997 -6.336 1.00 21.24 N ATOM 0 H ARG A 57 11.583 3.462 -1.598 1.00 74.04 H new ATOM 0 HA ARG A 57 13.890 3.557 0.152 1.00 22.15 H new ATOM 0 HB2 ARG A 57 14.581 1.843 -1.553 1.00 4.24 H new ATOM 0 HB3 ARG A 57 14.279 3.008 -2.827 1.00 4.24 H new ATOM 0 HG2 ARG A 57 16.265 3.788 -0.698 1.00 13.02 H new ATOM 0 HG3 ARG A 57 16.747 2.537 -1.826 1.00 13.02 H new ATOM 0 HD2 ARG A 57 15.887 5.382 -2.530 1.00 41.33 H new ATOM 0 HD3 ARG A 57 17.505 4.719 -2.652 1.00 41.33 H new ATOM 0 HE ARG A 57 15.473 3.258 -4.207 1.00 24.31 H new ATOM 0 HH11 ARG A 57 17.921 5.778 -4.315 1.00 75.32 H new ATOM 0 HH12 ARG A 57 17.989 5.730 -6.079 1.00 75.32 H new ATOM 0 HH21 ARG A 57 15.571 3.272 -6.358 1.00 21.24 H new ATOM 0 HH22 ARG A 57 16.689 4.344 -7.207 1.00 21.24 H new ATOM 881 N SER A 58 12.809 5.547 -2.289 1.00 71.14 N ATOM 882 CA SER A 58 12.713 6.984 -2.700 1.00 12.45 C ATOM 883 C SER A 58 11.253 7.512 -2.625 1.00 61.33 C ATOM 884 O SER A 58 10.771 7.839 -1.530 1.00 35.42 O ATOM 885 CB SER A 58 13.332 7.203 -4.111 1.00 31.04 C ATOM 886 OG SER A 58 14.715 6.890 -4.131 1.00 14.15 O ATOM 0 H SER A 58 12.345 4.902 -2.929 1.00 71.14 H new ATOM 0 HA SER A 58 13.295 7.568 -1.988 1.00 12.45 H new ATOM 0 HB2 SER A 58 12.808 6.583 -4.839 1.00 31.04 H new ATOM 0 HB3 SER A 58 13.189 8.240 -4.414 1.00 31.04 H new ATOM 0 HG SER A 58 15.071 7.037 -5.032 1.00 14.15 H new ATOM 892 N GLY A 59 10.526 7.534 -3.770 1.00 73.32 N ATOM 893 CA GLY A 59 9.172 8.115 -3.840 1.00 31.33 C ATOM 894 C GLY A 59 8.064 7.138 -3.448 1.00 2.11 C ATOM 895 O GLY A 59 6.904 7.320 -3.826 1.00 45.05 O ATOM 0 H GLY A 59 10.860 7.154 -4.656 1.00 73.32 H new ATOM 0 HA2 GLY A 59 9.125 8.985 -3.185 1.00 31.33 H new ATOM 0 HA3 GLY A 59 8.990 8.469 -4.855 1.00 31.33 H new ATOM 899 N ASP A 60 8.428 6.101 -2.688 1.00 22.43 N ATOM 900 CA ASP A 60 7.503 5.069 -2.192 1.00 1.35 C ATOM 901 C ASP A 60 6.769 5.555 -0.916 1.00 74.01 C ATOM 902 O ASP A 60 5.773 4.960 -0.488 1.00 23.22 O ATOM 903 CB ASP A 60 8.311 3.783 -1.930 1.00 32.13 C ATOM 904 CG ASP A 60 9.213 3.423 -3.130 1.00 72.13 C ATOM 905 OD1 ASP A 60 10.343 3.971 -3.222 1.00 24.30 O ATOM 906 OD2 ASP A 60 8.795 2.626 -3.987 1.00 24.12 O ATOM 0 H ASP A 60 9.392 5.949 -2.393 1.00 22.43 H new ATOM 0 HA ASP A 60 6.733 4.865 -2.936 1.00 1.35 H new ATOM 0 HB2 ASP A 60 8.925 3.914 -1.039 1.00 32.13 H new ATOM 0 HB3 ASP A 60 7.628 2.958 -1.728 1.00 32.13 H new ATOM 911 N ALA A 61 7.289 6.640 -0.311 1.00 5.41 N ATOM 912 CA ALA A 61 6.618 7.355 0.783 1.00 61.03 C ATOM 913 C ALA A 61 5.501 8.244 0.207 1.00 34.22 C ATOM 914 O ALA A 61 5.771 9.288 -0.396 1.00 0.22 O ATOM 915 CB ALA A 61 7.634 8.189 1.588 1.00 23.35 C ATOM 0 H ALA A 61 8.189 7.044 -0.571 1.00 5.41 H new ATOM 0 HA ALA A 61 6.171 6.632 1.466 1.00 61.03 H new ATOM 0 HB1 ALA A 61 7.119 8.711 2.394 1.00 23.35 H new ATOM 0 HB2 ALA A 61 8.393 7.530 2.010 1.00 23.35 H new ATOM 0 HB3 ALA A 61 8.110 8.916 0.930 1.00 23.35 H new ATOM 921 N GLY A 62 4.248 7.800 0.372 1.00 65.51 N ATOM 922 CA GLY A 62 3.097 8.512 -0.187 1.00 4.15 C ATOM 923 C GLY A 62 1.760 7.914 0.222 1.00 51.23 C ATOM 924 O GLY A 62 1.704 6.997 1.057 1.00 5.11 O ATOM 0 H GLY A 62 4.008 6.953 0.887 1.00 65.51 H new ATOM 0 HA2 GLY A 62 3.134 9.554 0.132 1.00 4.15 H new ATOM 0 HA3 GLY A 62 3.170 8.509 -1.275 1.00 4.15 H new ATOM 928 N GLU A 63 0.677 8.447 -0.361 1.00 20.22 N ATOM 929 CA GLU A 63 -0.699 8.007 -0.073 1.00 63.11 C ATOM 930 C GLU A 63 -1.087 6.786 -0.943 1.00 53.03 C ATOM 931 O GLU A 63 -1.136 6.878 -2.181 1.00 51.33 O ATOM 932 CB GLU A 63 -1.708 9.166 -0.314 1.00 62.24 C ATOM 933 CG GLU A 63 -1.638 10.352 0.685 1.00 34.32 C ATOM 934 CD GLU A 63 -0.319 11.148 0.649 1.00 54.41 C ATOM 935 OE1 GLU A 63 -0.113 11.927 -0.306 1.00 15.23 O ATOM 936 OE2 GLU A 63 0.516 10.988 1.564 1.00 14.13 O ATOM 0 H GLU A 63 0.729 9.199 -1.049 1.00 20.22 H new ATOM 0 HA GLU A 63 -0.739 7.713 0.976 1.00 63.11 H new ATOM 0 HB2 GLU A 63 -1.550 9.555 -1.320 1.00 62.24 H new ATOM 0 HB3 GLU A 63 -2.717 8.754 -0.287 1.00 62.24 H new ATOM 0 HG2 GLU A 63 -2.463 11.033 0.477 1.00 34.32 H new ATOM 0 HG3 GLU A 63 -1.787 9.968 1.694 1.00 34.32 H new ATOM 943 N TYR A 64 -1.329 5.643 -0.281 1.00 43.41 N ATOM 944 CA TYR A 64 -1.870 4.421 -0.919 1.00 2.30 C ATOM 945 C TYR A 64 -3.355 4.234 -0.515 1.00 41.43 C ATOM 946 O TYR A 64 -3.662 3.908 0.631 1.00 40.31 O ATOM 947 CB TYR A 64 -1.044 3.175 -0.513 1.00 20.34 C ATOM 948 CG TYR A 64 0.426 3.177 -0.978 1.00 13.05 C ATOM 949 CD1 TYR A 64 1.388 3.976 -0.352 1.00 63.22 C ATOM 950 CD2 TYR A 64 0.853 2.355 -2.027 1.00 53.45 C ATOM 951 CE1 TYR A 64 2.709 3.950 -0.752 1.00 23.41 C ATOM 952 CE2 TYR A 64 2.175 2.326 -2.424 1.00 33.44 C ATOM 953 CZ TYR A 64 3.097 3.123 -1.786 1.00 20.11 C ATOM 954 OH TYR A 64 4.415 3.101 -2.189 1.00 10.54 O ATOM 0 H TYR A 64 -1.155 5.535 0.718 1.00 43.41 H new ATOM 0 HA TYR A 64 -1.803 4.534 -2.001 1.00 2.30 H new ATOM 0 HB2 TYR A 64 -1.064 3.085 0.573 1.00 20.34 H new ATOM 0 HB3 TYR A 64 -1.534 2.288 -0.916 1.00 20.34 H new ATOM 0 HD1 TYR A 64 1.092 4.625 0.459 1.00 63.22 H new ATOM 0 HD2 TYR A 64 0.134 1.731 -2.536 1.00 53.45 H new ATOM 0 HE1 TYR A 64 3.437 4.575 -0.257 1.00 23.41 H new ATOM 0 HE2 TYR A 64 2.484 1.680 -3.232 1.00 33.44 H new ATOM 0 HH TYR A 64 4.950 3.662 -1.589 1.00 10.54 H new ATOM 964 N LEU A 65 -4.266 4.391 -1.477 1.00 64.41 N ATOM 965 CA LEU A 65 -5.709 4.427 -1.220 1.00 51.24 C ATOM 966 C LEU A 65 -6.309 3.014 -1.334 1.00 4.40 C ATOM 967 O LEU A 65 -6.388 2.441 -2.429 1.00 3.23 O ATOM 968 CB LEU A 65 -6.409 5.381 -2.234 1.00 3.14 C ATOM 969 CG LEU A 65 -7.977 5.426 -2.175 1.00 24.41 C ATOM 970 CD1 LEU A 65 -8.493 5.996 -0.832 1.00 24.11 C ATOM 971 CD2 LEU A 65 -8.557 6.206 -3.378 1.00 75.31 C ATOM 0 H LEU A 65 -4.023 4.497 -2.462 1.00 64.41 H new ATOM 0 HA LEU A 65 -5.872 4.798 -0.208 1.00 51.24 H new ATOM 0 HB2 LEU A 65 -6.031 6.390 -2.072 1.00 3.14 H new ATOM 0 HB3 LEU A 65 -6.112 5.088 -3.241 1.00 3.14 H new ATOM 0 HG LEU A 65 -8.331 4.397 -2.239 1.00 24.41 H new ATOM 0 HD11 LEU A 65 -9.583 6.008 -0.837 1.00 24.11 H new ATOM 0 HD12 LEU A 65 -8.141 5.370 -0.012 1.00 24.11 H new ATOM 0 HD13 LEU A 65 -8.119 7.011 -0.700 1.00 24.11 H new ATOM 0 HD21 LEU A 65 -9.645 6.221 -3.311 1.00 75.31 H new ATOM 0 HD22 LEU A 65 -8.178 7.228 -3.366 1.00 75.31 H new ATOM 0 HD23 LEU A 65 -8.257 5.719 -4.306 1.00 75.31 H new ATOM 983 N CYS A 66 -6.674 2.445 -0.176 1.00 62.53 N ATOM 984 CA CYS A 66 -7.554 1.273 -0.107 1.00 31.01 C ATOM 985 C CYS A 66 -8.993 1.712 -0.433 1.00 30.35 C ATOM 986 O CYS A 66 -9.715 2.156 0.455 1.00 10.20 O ATOM 987 CB CYS A 66 -7.505 0.622 1.295 1.00 73.32 C ATOM 988 SG CYS A 66 -5.905 -0.051 1.745 1.00 1.40 S ATOM 0 H CYS A 66 -6.368 2.784 0.736 1.00 62.53 H new ATOM 0 HA CYS A 66 -7.215 0.532 -0.831 1.00 31.01 H new ATOM 0 HB2 CYS A 66 -7.794 1.366 2.038 1.00 73.32 H new ATOM 0 HB3 CYS A 66 -8.246 -0.176 1.337 1.00 73.32 H new ATOM 0 HG CYS A 66 -5.285 0.787 2.522 1.00 1.40 H new ATOM 994 N ASP A 67 -9.365 1.647 -1.726 1.00 0.35 N ATOM 995 CA ASP A 67 -10.716 1.999 -2.227 1.00 20.10 C ATOM 996 C ASP A 67 -11.825 1.246 -1.443 1.00 21.55 C ATOM 997 O ASP A 67 -12.812 1.858 -1.022 1.00 60.31 O ATOM 998 CB ASP A 67 -10.781 1.681 -3.740 1.00 33.34 C ATOM 999 CG ASP A 67 -12.125 2.021 -4.400 1.00 51.02 C ATOM 1000 OD1 ASP A 67 -12.482 3.216 -4.448 1.00 65.45 O ATOM 1001 OD2 ASP A 67 -12.823 1.099 -4.891 1.00 50.43 O ATOM 0 H ASP A 67 -8.730 1.345 -2.465 1.00 0.35 H new ATOM 0 HA ASP A 67 -10.893 3.063 -2.072 1.00 20.10 H new ATOM 0 HB2 ASP A 67 -9.990 2.231 -4.249 1.00 33.34 H new ATOM 0 HB3 ASP A 67 -10.576 0.620 -3.886 1.00 33.34 H new ATOM 1006 N ALA A 68 -11.626 -0.083 -1.264 1.00 53.13 N ATOM 1007 CA ALA A 68 -12.406 -0.943 -0.333 1.00 60.42 C ATOM 1008 C ALA A 68 -13.901 -1.143 -0.732 1.00 23.10 C ATOM 1009 O ALA A 68 -14.609 -0.175 -1.018 1.00 34.54 O ATOM 1010 CB ALA A 68 -12.285 -0.429 1.116 1.00 41.12 C ATOM 0 H ALA A 68 -10.906 -0.599 -1.771 1.00 53.13 H new ATOM 0 HA ALA A 68 -11.956 -1.933 -0.407 1.00 60.42 H new ATOM 0 HB1 ALA A 68 -12.863 -1.072 1.780 1.00 41.12 H new ATOM 0 HB2 ALA A 68 -11.238 -0.441 1.420 1.00 41.12 H new ATOM 0 HB3 ALA A 68 -12.668 0.590 1.174 1.00 41.12 H new ATOM 1016 N PRO A 69 -14.427 -2.417 -0.715 1.00 21.34 N ATOM 1017 CA PRO A 69 -15.863 -2.714 -0.994 1.00 3.52 C ATOM 1018 C PRO A 69 -16.813 -2.399 0.215 1.00 30.44 C ATOM 1019 O PRO A 69 -17.791 -3.121 0.446 1.00 5.21 O ATOM 1020 CB PRO A 69 -15.848 -4.245 -1.348 1.00 55.40 C ATOM 1021 CG PRO A 69 -14.393 -4.645 -1.378 1.00 31.31 C ATOM 1022 CD PRO A 69 -13.685 -3.673 -0.469 1.00 12.22 C ATOM 0 HA PRO A 69 -16.262 -2.088 -1.792 1.00 3.52 H new ATOM 0 HB2 PRO A 69 -16.398 -4.824 -0.605 1.00 55.40 H new ATOM 0 HB3 PRO A 69 -16.324 -4.428 -2.311 1.00 55.40 H new ATOM 0 HG2 PRO A 69 -14.262 -5.671 -1.033 1.00 31.31 H new ATOM 0 HG3 PRO A 69 -13.994 -4.596 -2.391 1.00 31.31 H new ATOM 0 HD2 PRO A 69 -13.739 -3.980 0.576 1.00 12.22 H new ATOM 0 HD3 PRO A 69 -12.628 -3.577 -0.719 1.00 12.22 H new ATOM 1030 N GLN A 70 -16.531 -1.295 0.954 1.00 45.54 N ATOM 1031 CA GLN A 70 -17.376 -0.823 2.077 1.00 3.41 C ATOM 1032 C GLN A 70 -17.068 0.659 2.420 1.00 74.34 C ATOM 1033 O GLN A 70 -17.958 1.519 2.338 1.00 72.35 O ATOM 1034 CB GLN A 70 -17.197 -1.724 3.341 1.00 32.42 C ATOM 1035 CG GLN A 70 -18.137 -1.366 4.524 1.00 75.14 C ATOM 1036 CD GLN A 70 -19.643 -1.499 4.205 1.00 25.11 C ATOM 1037 OE1 GLN A 70 -20.469 -0.744 4.709 1.00 43.33 O ATOM 1038 NE2 GLN A 70 -20.026 -2.488 3.415 1.00 62.44 N ATOM 0 H GLN A 70 -15.713 -0.710 0.787 1.00 45.54 H new ATOM 0 HA GLN A 70 -18.415 -0.893 1.756 1.00 3.41 H new ATOM 0 HB2 GLN A 70 -17.368 -2.763 3.059 1.00 32.42 H new ATOM 0 HB3 GLN A 70 -16.163 -1.652 3.680 1.00 32.42 H new ATOM 0 HG2 GLN A 70 -17.899 -2.011 5.370 1.00 75.14 H new ATOM 0 HG3 GLN A 70 -17.933 -0.342 4.837 1.00 75.14 H new ATOM 0 HE21 GLN A 70 -19.330 -3.109 3.002 1.00 62.44 H new ATOM 0 HE22 GLN A 70 -21.017 -2.630 3.219 1.00 62.44 H new ATOM 1047 N ASP A 71 -15.803 0.942 2.810 1.00 71.04 N ATOM 1048 CA ASP A 71 -15.357 2.301 3.204 1.00 5.42 C ATOM 1049 C ASP A 71 -13.824 2.451 3.004 1.00 75.22 C ATOM 1050 O ASP A 71 -13.042 1.642 3.527 1.00 21.35 O ATOM 1051 CB ASP A 71 -15.753 2.588 4.676 1.00 1.31 C ATOM 1052 CG ASP A 71 -15.432 4.028 5.112 1.00 31.34 C ATOM 1053 OD1 ASP A 71 -16.155 4.951 4.686 1.00 53.35 O ATOM 1054 OD2 ASP A 71 -14.446 4.249 5.855 1.00 4.51 O ATOM 0 H ASP A 71 -15.065 0.239 2.861 1.00 71.04 H new ATOM 0 HA ASP A 71 -15.853 3.032 2.565 1.00 5.42 H new ATOM 0 HB2 ASP A 71 -16.820 2.405 4.802 1.00 1.31 H new ATOM 0 HB3 ASP A 71 -15.230 1.890 5.330 1.00 1.31 H new ATOM 1059 N SER A 72 -13.413 3.506 2.269 1.00 13.10 N ATOM 1060 CA SER A 72 -12.007 3.722 1.842 1.00 22.20 C ATOM 1061 C SER A 72 -11.074 4.185 2.992 1.00 33.43 C ATOM 1062 O SER A 72 -11.449 5.037 3.803 1.00 5.04 O ATOM 1063 CB SER A 72 -11.958 4.754 0.687 1.00 41.05 C ATOM 1064 OG SER A 72 -12.484 6.021 1.079 1.00 5.22 O ATOM 0 H SER A 72 -14.048 4.238 1.951 1.00 13.10 H new ATOM 0 HA SER A 72 -11.636 2.753 1.507 1.00 22.20 H new ATOM 0 HB2 SER A 72 -10.927 4.877 0.354 1.00 41.05 H new ATOM 0 HB3 SER A 72 -12.524 4.374 -0.163 1.00 41.05 H new ATOM 0 HG SER A 72 -12.434 6.644 0.324 1.00 5.22 H new ATOM 1070 N ARG A 73 -9.845 3.616 3.034 1.00 23.34 N ATOM 1071 CA ARG A 73 -8.775 3.996 3.996 1.00 71.54 C ATOM 1072 C ARG A 73 -7.455 4.318 3.258 1.00 1.43 C ATOM 1073 O ARG A 73 -6.961 3.507 2.481 1.00 63.21 O ATOM 1074 CB ARG A 73 -8.535 2.857 5.036 1.00 45.31 C ATOM 1075 CG ARG A 73 -9.695 2.641 6.032 1.00 52.23 C ATOM 1076 CD ARG A 73 -10.009 3.897 6.864 1.00 53.14 C ATOM 1077 NE ARG A 73 -11.126 3.674 7.800 1.00 11.34 N ATOM 1078 CZ ARG A 73 -11.903 4.606 8.304 1.00 22.45 C ATOM 1079 NH1 ARG A 73 -11.787 5.849 7.956 1.00 13.12 N ATOM 1080 NH2 ARG A 73 -12.816 4.275 9.151 1.00 42.31 N ATOM 0 H ARG A 73 -9.563 2.872 2.395 1.00 23.34 H new ATOM 0 HA ARG A 73 -9.107 4.891 4.523 1.00 71.54 H new ATOM 0 HB2 ARG A 73 -8.356 1.925 4.500 1.00 45.31 H new ATOM 0 HB3 ARG A 73 -7.628 3.081 5.598 1.00 45.31 H new ATOM 0 HG2 ARG A 73 -10.588 2.342 5.483 1.00 52.23 H new ATOM 0 HG3 ARG A 73 -9.443 1.820 6.703 1.00 52.23 H new ATOM 0 HD2 ARG A 73 -9.121 4.193 7.423 1.00 53.14 H new ATOM 0 HD3 ARG A 73 -10.255 4.722 6.196 1.00 53.14 H new ATOM 0 HE ARG A 73 -11.312 2.711 8.081 1.00 11.34 H new ATOM 0 HH11 ARG A 73 -11.079 6.124 7.275 1.00 13.12 H new ATOM 0 HH12 ARG A 73 -12.404 6.552 8.363 1.00 13.12 H new ATOM 0 HH21 ARG A 73 -12.929 3.299 9.423 1.00 42.31 H new ATOM 0 HH22 ARG A 73 -13.425 4.989 9.549 1.00 42.31 H new ATOM 1094 N ILE A 74 -6.878 5.497 3.525 1.00 60.40 N ATOM 1095 CA ILE A 74 -5.579 5.899 2.950 1.00 11.32 C ATOM 1096 C ILE A 74 -4.415 5.416 3.852 1.00 23.24 C ATOM 1097 O ILE A 74 -4.515 5.437 5.079 1.00 13.32 O ATOM 1098 CB ILE A 74 -5.507 7.464 2.769 1.00 2.32 C ATOM 1099 CG1 ILE A 74 -6.652 7.961 1.822 1.00 1.13 C ATOM 1100 CG2 ILE A 74 -4.120 7.919 2.247 1.00 5.52 C ATOM 1101 CD1 ILE A 74 -6.727 9.472 1.640 1.00 1.45 C ATOM 0 H ILE A 74 -7.291 6.197 4.141 1.00 60.40 H new ATOM 0 HA ILE A 74 -5.484 5.432 1.970 1.00 11.32 H new ATOM 0 HB ILE A 74 -5.647 7.917 3.750 1.00 2.32 H new ATOM 0 HG12 ILE A 74 -6.520 7.498 0.844 1.00 1.13 H new ATOM 0 HG13 ILE A 74 -7.606 7.610 2.215 1.00 1.13 H new ATOM 0 HG21 ILE A 74 -4.111 9.003 2.136 1.00 5.52 H new ATOM 0 HG22 ILE A 74 -3.348 7.621 2.957 1.00 5.52 H new ATOM 0 HG23 ILE A 74 -3.924 7.453 1.281 1.00 5.52 H new ATOM 0 HD11 ILE A 74 -7.550 9.717 0.969 1.00 1.45 H new ATOM 0 HD12 ILE A 74 -6.894 9.947 2.607 1.00 1.45 H new ATOM 0 HD13 ILE A 74 -5.791 9.834 1.214 1.00 1.45 H new ATOM 1113 N PHE A 75 -3.323 4.984 3.218 1.00 63.23 N ATOM 1114 CA PHE A 75 -2.084 4.569 3.894 1.00 71.04 C ATOM 1115 C PHE A 75 -1.039 5.687 3.803 1.00 74.44 C ATOM 1116 O PHE A 75 -0.522 5.969 2.716 1.00 52.43 O ATOM 1117 CB PHE A 75 -1.524 3.256 3.265 1.00 23.34 C ATOM 1118 CG PHE A 75 -2.081 1.977 3.873 1.00 3.51 C ATOM 1119 CD1 PHE A 75 -3.400 1.587 3.661 1.00 72.40 C ATOM 1120 CD2 PHE A 75 -1.276 1.168 4.674 1.00 15.43 C ATOM 1121 CE1 PHE A 75 -3.888 0.431 4.233 1.00 74.02 C ATOM 1122 CE2 PHE A 75 -1.766 0.015 5.244 1.00 32.33 C ATOM 1123 CZ PHE A 75 -3.068 -0.356 5.021 1.00 71.23 C ATOM 0 H PHE A 75 -3.270 4.910 2.202 1.00 63.23 H new ATOM 0 HA PHE A 75 -2.310 4.376 4.943 1.00 71.04 H new ATOM 0 HB2 PHE A 75 -1.740 3.259 2.197 1.00 23.34 H new ATOM 0 HB3 PHE A 75 -0.439 3.251 3.371 1.00 23.34 H new ATOM 0 HD1 PHE A 75 -4.046 2.194 3.044 1.00 72.40 H new ATOM 0 HD2 PHE A 75 -0.249 1.451 4.850 1.00 15.43 H new ATOM 0 HE1 PHE A 75 -4.914 0.139 4.065 1.00 74.02 H new ATOM 0 HE2 PHE A 75 -1.128 -0.596 5.865 1.00 32.33 H new ATOM 0 HZ PHE A 75 -3.453 -1.264 5.461 1.00 71.23 H new ATOM 1133 N LEU A 76 -0.745 6.336 4.941 1.00 62.54 N ATOM 1134 CA LEU A 76 0.332 7.336 5.017 1.00 5.10 C ATOM 1135 C LEU A 76 1.660 6.609 5.301 1.00 22.31 C ATOM 1136 O LEU A 76 2.015 6.343 6.461 1.00 45.20 O ATOM 1137 CB LEU A 76 0.021 8.393 6.112 1.00 25.54 C ATOM 1138 CG LEU A 76 -1.354 9.122 5.991 1.00 42.20 C ATOM 1139 CD1 LEU A 76 -1.533 10.184 7.102 1.00 4.43 C ATOM 1140 CD2 LEU A 76 -1.553 9.738 4.583 1.00 40.42 C ATOM 0 H LEU A 76 -1.238 6.186 5.821 1.00 62.54 H new ATOM 0 HA LEU A 76 0.411 7.869 4.069 1.00 5.10 H new ATOM 0 HB2 LEU A 76 0.065 7.903 7.085 1.00 25.54 H new ATOM 0 HB3 LEU A 76 0.810 9.145 6.098 1.00 25.54 H new ATOM 0 HG LEU A 76 -2.131 8.370 6.129 1.00 42.20 H new ATOM 0 HD11 LEU A 76 -2.501 10.672 6.987 1.00 4.43 H new ATOM 0 HD12 LEU A 76 -1.484 9.701 8.078 1.00 4.43 H new ATOM 0 HD13 LEU A 76 -0.740 10.928 7.025 1.00 4.43 H new ATOM 0 HD21 LEU A 76 -2.521 10.237 4.538 1.00 40.42 H new ATOM 0 HD22 LEU A 76 -0.762 10.462 4.388 1.00 40.42 H new ATOM 0 HD23 LEU A 76 -1.516 8.949 3.832 1.00 40.42 H new ATOM 1152 N VAL A 77 2.367 6.252 4.223 1.00 72.45 N ATOM 1153 CA VAL A 77 3.629 5.499 4.302 1.00 11.23 C ATOM 1154 C VAL A 77 4.826 6.457 4.415 1.00 61.22 C ATOM 1155 O VAL A 77 4.999 7.351 3.585 1.00 14.04 O ATOM 1156 CB VAL A 77 3.796 4.550 3.056 1.00 41.40 C ATOM 1157 CG1 VAL A 77 5.150 3.792 3.073 1.00 15.30 C ATOM 1158 CG2 VAL A 77 2.604 3.562 2.971 1.00 42.01 C ATOM 0 H VAL A 77 2.082 6.476 3.269 1.00 72.45 H new ATOM 0 HA VAL A 77 3.597 4.880 5.199 1.00 11.23 H new ATOM 0 HB VAL A 77 3.799 5.175 2.163 1.00 41.40 H new ATOM 0 HG11 VAL A 77 5.219 3.151 2.194 1.00 15.30 H new ATOM 0 HG12 VAL A 77 5.969 4.511 3.063 1.00 15.30 H new ATOM 0 HG13 VAL A 77 5.214 3.182 3.974 1.00 15.30 H new ATOM 0 HG21 VAL A 77 2.731 2.912 2.106 1.00 42.01 H new ATOM 0 HG22 VAL A 77 2.567 2.957 3.877 1.00 42.01 H new ATOM 0 HG23 VAL A 77 1.674 4.122 2.870 1.00 42.01 H new ATOM 1168 N SER A 78 5.624 6.273 5.470 1.00 32.31 N ATOM 1169 CA SER A 78 6.867 7.026 5.698 1.00 11.32 C ATOM 1170 C SER A 78 8.086 6.114 5.468 1.00 33.15 C ATOM 1171 O SER A 78 8.371 5.227 6.279 1.00 24.44 O ATOM 1172 CB SER A 78 6.884 7.591 7.137 1.00 24.53 C ATOM 1173 OG SER A 78 5.837 8.528 7.340 1.00 15.33 O ATOM 0 H SER A 78 5.426 5.589 6.201 1.00 32.31 H new ATOM 0 HA SER A 78 6.914 7.857 4.994 1.00 11.32 H new ATOM 0 HB2 SER A 78 6.786 6.774 7.851 1.00 24.53 H new ATOM 0 HB3 SER A 78 7.844 8.069 7.330 1.00 24.53 H new ATOM 0 HG SER A 78 5.874 8.865 8.259 1.00 15.33 H new ATOM 1179 N VAL A 79 8.792 6.333 4.350 1.00 41.32 N ATOM 1180 CA VAL A 79 10.056 5.633 4.051 1.00 23.22 C ATOM 1181 C VAL A 79 11.230 6.515 4.542 1.00 0.35 C ATOM 1182 O VAL A 79 11.546 7.546 3.939 1.00 74.45 O ATOM 1183 CB VAL A 79 10.180 5.314 2.512 1.00 64.14 C ATOM 1184 CG1 VAL A 79 11.518 4.622 2.176 1.00 63.34 C ATOM 1185 CG2 VAL A 79 8.977 4.460 2.027 1.00 25.33 C ATOM 0 H VAL A 79 8.508 6.996 3.629 1.00 41.32 H new ATOM 0 HA VAL A 79 10.078 4.675 4.570 1.00 23.22 H new ATOM 0 HB VAL A 79 10.164 6.265 1.979 1.00 64.14 H new ATOM 0 HG11 VAL A 79 11.564 4.419 1.106 1.00 63.34 H new ATOM 0 HG12 VAL A 79 12.345 5.273 2.458 1.00 63.34 H new ATOM 0 HG13 VAL A 79 11.591 3.684 2.726 1.00 63.34 H new ATOM 0 HG21 VAL A 79 9.084 4.252 0.962 1.00 25.33 H new ATOM 0 HG22 VAL A 79 8.952 3.521 2.579 1.00 25.33 H new ATOM 0 HG23 VAL A 79 8.050 5.007 2.199 1.00 25.33 H new ATOM 1195 N GLU A 80 11.852 6.087 5.649 1.00 31.21 N ATOM 1196 CA GLU A 80 12.823 6.895 6.425 1.00 42.52 C ATOM 1197 C GLU A 80 13.638 5.997 7.381 1.00 60.33 C ATOM 1198 O GLU A 80 13.371 4.796 7.478 1.00 12.23 O ATOM 1199 CB GLU A 80 12.068 7.982 7.245 1.00 22.32 C ATOM 1200 CG GLU A 80 10.989 7.421 8.203 1.00 65.32 C ATOM 1201 CD GLU A 80 10.308 8.503 9.054 1.00 5.41 C ATOM 1202 OE1 GLU A 80 9.478 9.263 8.513 1.00 31.32 O ATOM 1203 OE2 GLU A 80 10.609 8.608 10.264 1.00 0.12 O ATOM 0 H GLU A 80 11.698 5.158 6.042 1.00 31.21 H new ATOM 0 HA GLU A 80 13.509 7.375 5.727 1.00 42.52 H new ATOM 0 HB2 GLU A 80 12.793 8.551 7.827 1.00 22.32 H new ATOM 0 HB3 GLU A 80 11.596 8.680 6.553 1.00 22.32 H new ATOM 0 HG2 GLU A 80 10.232 6.898 7.619 1.00 65.32 H new ATOM 0 HG3 GLU A 80 11.447 6.685 8.863 1.00 65.32 H new ATOM 1210 N GLU A 81 14.618 6.609 8.086 1.00 64.42 N ATOM 1211 CA GLU A 81 15.491 5.920 9.068 1.00 43.33 C ATOM 1212 C GLU A 81 16.299 4.757 8.401 1.00 74.15 C ATOM 1213 O GLU A 81 15.839 3.610 8.400 1.00 71.54 O ATOM 1214 CB GLU A 81 14.650 5.404 10.276 1.00 21.13 C ATOM 1215 CG GLU A 81 15.449 4.684 11.386 1.00 4.51 C ATOM 1216 CD GLU A 81 14.536 3.887 12.326 1.00 3.45 C ATOM 1217 OE1 GLU A 81 14.235 2.711 12.016 1.00 45.24 O ATOM 1218 OE2 GLU A 81 14.069 4.442 13.339 1.00 70.11 O ATOM 0 H GLU A 81 14.827 7.603 7.989 1.00 64.42 H new ATOM 0 HA GLU A 81 16.217 6.643 9.440 1.00 43.33 H new ATOM 0 HB2 GLU A 81 14.128 6.251 10.720 1.00 21.13 H new ATOM 0 HB3 GLU A 81 13.888 4.721 9.900 1.00 21.13 H new ATOM 0 HG2 GLU A 81 16.177 4.012 10.931 1.00 4.51 H new ATOM 0 HG3 GLU A 81 16.011 5.419 11.963 1.00 4.51 H new ATOM 1225 N PRO A 82 17.484 5.053 7.766 1.00 71.44 N ATOM 1226 CA PRO A 82 18.359 4.012 7.131 1.00 52.14 C ATOM 1227 C PRO A 82 18.772 2.848 8.095 1.00 23.14 C ATOM 1228 O PRO A 82 18.314 1.698 7.894 1.00 36.16 O ATOM 1229 CB PRO A 82 19.593 4.831 6.660 1.00 34.32 C ATOM 1230 CG PRO A 82 19.069 6.222 6.472 1.00 13.10 C ATOM 1231 CD PRO A 82 18.042 6.418 7.568 1.00 40.43 C ATOM 1232 OXT PRO A 82 19.533 3.098 9.058 1.00 36.16 O ATOM 0 HA PRO A 82 17.840 3.490 6.327 1.00 52.14 H new ATOM 0 HB2 PRO A 82 20.393 4.805 7.400 1.00 34.32 H new ATOM 0 HB3 PRO A 82 20.004 4.432 5.732 1.00 34.32 H new ATOM 0 HG2 PRO A 82 19.870 6.957 6.549 1.00 13.10 H new ATOM 0 HG3 PRO A 82 18.619 6.342 5.486 1.00 13.10 H new ATOM 0 HD2 PRO A 82 18.497 6.802 8.481 1.00 40.43 H new ATOM 0 HD3 PRO A 82 17.270 7.129 7.273 1.00 40.43 H new TER 1240 PRO A 82