USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 468 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 36 TYR OH : rot 30:sc= 0 USER MOD Set 1.2: A 43 ASN : amide:sc= -1.63 K(o=-1.6,f=-2.9!) USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= -0.186 USER MOD Set 2.2: A 25 MET CE :methyl 178:sc= -0.443 (180deg=-0.354) USER MOD Single : A 8 SER OG : rot -147:sc= 0.749 USER MOD Single : A 12 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00198) USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0417) USER MOD Single : A 19 THR OG1 : rot 84:sc= 1.29 USER MOD Single : A 23 MET CE :methyl -165:sc= -0.42 (180deg=-0.735) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -148:sc= 0.787 (180deg=-0.235!) USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0189) USER MOD Single : A 47 LYS NZ :NH3+ -169:sc= -0.0193 (180deg=-0.146) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0.528 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl -123:sc=-0.00406 (180deg=-0.335) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -13.206 -4.345 -0.713 1.00 0.00 N ATOM 60 CA GLY A 7 -13.022 -3.173 -1.562 1.00 0.00 C ATOM 61 C GLY A 7 -11.555 -2.998 -1.935 1.00 0.00 C ATOM 62 O GLY A 7 -10.773 -3.935 -1.752 1.00 0.00 O ATOM 0 HA2 GLY A 7 -13.622 -3.276 -2.466 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.378 -2.283 -1.043 1.00 0.00 H new ATOM 66 N SER A 8 -11.177 -1.817 -2.432 1.00 0.00 N ATOM 67 CA SER A 8 -9.822 -1.472 -2.851 1.00 0.00 C ATOM 68 C SER A 8 -9.197 -0.453 -1.888 1.00 0.00 C ATOM 69 O SER A 8 -9.858 0.520 -1.509 1.00 0.00 O ATOM 70 CB SER A 8 -9.876 -0.954 -4.303 1.00 0.00 C ATOM 71 OG SER A 8 -10.968 -0.093 -4.584 1.00 0.00 O ATOM 0 H SER A 8 -11.835 -1.047 -2.557 1.00 0.00 H new ATOM 0 HA SER A 8 -9.180 -2.353 -2.820 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.948 -0.425 -4.521 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.921 -1.809 -4.978 1.00 0.00 H new ATOM 0 HG SER A 8 -11.252 -0.218 -5.514 1.00 0.00 H new ATOM 77 N VAL A 9 -7.945 -0.667 -1.458 1.00 0.00 N ATOM 78 CA VAL A 9 -7.256 0.247 -0.553 1.00 0.00 C ATOM 79 C VAL A 9 -6.987 1.527 -1.341 1.00 0.00 C ATOM 80 O VAL A 9 -6.423 1.472 -2.438 1.00 0.00 O ATOM 81 CB VAL A 9 -5.942 -0.334 0.026 1.00 0.00 C ATOM 82 CG1 VAL A 9 -5.300 0.649 1.022 1.00 0.00 C ATOM 83 CG2 VAL A 9 -6.141 -1.655 0.786 1.00 0.00 C ATOM 0 H VAL A 9 -7.388 -1.477 -1.730 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.886 0.433 0.317 1.00 0.00 H new ATOM 0 HB VAL A 9 -5.307 -0.508 -0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.379 0.219 1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.075 1.587 0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.991 0.838 1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.181 -2.005 1.164 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.824 -1.495 1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.560 -2.403 0.113 1.00 0.00 H new ATOM 93 N VAL A 10 -7.399 2.660 -0.783 1.00 0.00 N ATOM 94 CA VAL A 10 -7.212 3.968 -1.377 1.00 0.00 C ATOM 95 C VAL A 10 -6.442 4.839 -0.385 1.00 0.00 C ATOM 96 O VAL A 10 -6.497 4.649 0.840 1.00 0.00 O ATOM 97 CB VAL A 10 -8.539 4.604 -1.851 1.00 0.00 C ATOM 98 CG1 VAL A 10 -9.205 3.800 -2.977 1.00 0.00 C ATOM 99 CG2 VAL A 10 -9.557 4.795 -0.719 1.00 0.00 C ATOM 0 H VAL A 10 -7.882 2.689 0.115 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.625 3.873 -2.290 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.250 5.585 -2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.133 4.289 -3.273 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.533 3.748 -3.833 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.423 2.792 -2.625 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.465 5.245 -1.119 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.796 3.828 -0.277 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.134 5.448 0.044 1.00 0.00 H new ATOM 109 N ALA A 11 -5.669 5.768 -0.930 1.00 0.00 N ATOM 110 CA ALA A 11 -4.869 6.714 -0.184 1.00 0.00 C ATOM 111 C ALA A 11 -5.827 7.679 0.506 1.00 0.00 C ATOM 112 O ALA A 11 -6.607 8.359 -0.154 1.00 0.00 O ATOM 113 CB ALA A 11 -3.974 7.441 -1.176 1.00 0.00 C ATOM 0 H ALA A 11 -5.583 5.883 -1.940 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.245 6.233 0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.355 8.164 -0.645 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.334 6.720 -1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.591 7.960 -1.910 1.00 0.00 H new ATOM 119 N LYS A 12 -5.809 7.734 1.836 1.00 0.00 N ATOM 120 CA LYS A 12 -6.706 8.625 2.571 1.00 0.00 C ATOM 121 C LYS A 12 -6.327 10.096 2.395 1.00 0.00 C ATOM 122 O LYS A 12 -7.165 10.954 2.656 1.00 0.00 O ATOM 123 CB LYS A 12 -6.708 8.211 4.045 1.00 0.00 C ATOM 124 CG LYS A 12 -7.872 8.794 4.848 1.00 0.00 C ATOM 125 CD LYS A 12 -7.880 8.167 6.247 1.00 0.00 C ATOM 126 CE LYS A 12 -9.105 8.600 7.050 1.00 0.00 C ATOM 127 NZ LYS A 12 -9.141 10.048 7.321 1.00 0.00 N ATOM 0 H LYS A 12 -5.189 7.177 2.424 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.714 8.529 2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.744 7.123 4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.770 8.525 4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.773 9.877 4.922 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.816 8.594 4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.867 7.081 6.160 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.974 8.455 6.781 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.006 8.316 6.506 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.120 8.060 7.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.986 10.275 7.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.289 10.323 7.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.173 10.569 6.421 1.00 0.00 H new ATOM 141 N VAL A 13 -5.084 10.398 2.024 1.00 0.00 N ATOM 142 CA VAL A 13 -4.543 11.735 1.807 1.00 0.00 C ATOM 143 C VAL A 13 -3.482 11.630 0.703 1.00 0.00 C ATOM 144 O VAL A 13 -3.102 10.517 0.340 1.00 0.00 O ATOM 145 CB VAL A 13 -3.955 12.292 3.124 1.00 0.00 C ATOM 146 CG1 VAL A 13 -5.025 12.527 4.202 1.00 0.00 C ATOM 147 CG2 VAL A 13 -2.847 11.425 3.740 1.00 0.00 C ATOM 0 H VAL A 13 -4.388 9.671 1.857 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.322 12.430 1.494 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.518 13.242 2.816 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.553 12.918 5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.759 13.245 3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.523 11.585 4.432 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.491 11.889 4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.242 10.434 3.962 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.020 11.336 3.035 1.00 0.00 H new ATOM 157 N LYS A 14 -3.011 12.750 0.143 1.00 0.00 N ATOM 158 CA LYS A 14 -1.987 12.754 -0.897 1.00 0.00 C ATOM 159 C LYS A 14 -0.661 12.485 -0.194 1.00 0.00 C ATOM 160 O LYS A 14 -0.113 13.378 0.464 1.00 0.00 O ATOM 161 CB LYS A 14 -2.051 14.082 -1.656 1.00 0.00 C ATOM 162 CG LYS A 14 -0.948 14.255 -2.708 1.00 0.00 C ATOM 163 CD LYS A 14 -1.395 15.291 -3.746 1.00 0.00 C ATOM 164 CE LYS A 14 -0.277 15.665 -4.721 1.00 0.00 C ATOM 165 NZ LYS A 14 0.801 16.442 -4.068 1.00 0.00 N ATOM 0 H LYS A 14 -3.334 13.682 0.403 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.128 11.984 -1.655 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.021 14.162 -2.146 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.987 14.901 -0.940 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.022 14.577 -2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.741 13.302 -3.195 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.244 14.897 -4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.740 16.189 -3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.143 14.757 -5.154 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.694 16.247 -5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.465 16.788 -4.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.388 17.251 -3.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.308 15.834 -3.394 1.00 0.00 H new ATOM 179 N ILE A 15 -0.194 11.245 -0.247 1.00 0.00 N ATOM 180 CA ILE A 15 1.026 10.767 0.390 1.00 0.00 C ATOM 181 C ILE A 15 2.184 11.015 -0.579 1.00 0.00 C ATOM 182 O ILE A 15 2.235 10.368 -1.624 1.00 0.00 O ATOM 183 CB ILE A 15 0.832 9.281 0.756 1.00 0.00 C ATOM 184 CG1 ILE A 15 -0.363 9.110 1.724 1.00 0.00 C ATOM 185 CG2 ILE A 15 2.082 8.667 1.404 1.00 0.00 C ATOM 186 CD1 ILE A 15 -1.193 7.864 1.441 1.00 0.00 C ATOM 0 H ILE A 15 -0.679 10.509 -0.760 1.00 0.00 H new ATOM 0 HA ILE A 15 1.255 11.293 1.317 1.00 0.00 H new ATOM 0 HB ILE A 15 0.639 8.757 -0.180 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.010 9.065 2.747 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.005 9.989 1.657 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.892 7.620 1.642 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.921 8.735 0.712 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.321 9.209 2.319 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.014 7.804 2.155 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.595 7.917 0.429 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.564 6.979 1.536 1.00 0.00 H new ATOM 198 N PRO A 16 3.096 11.957 -0.292 1.00 0.00 N ATOM 199 CA PRO A 16 4.200 12.232 -1.183 1.00 0.00 C ATOM 200 C PRO A 16 5.192 11.079 -1.190 1.00 0.00 C ATOM 201 O PRO A 16 5.326 10.326 -0.222 1.00 0.00 O ATOM 202 CB PRO A 16 4.803 13.559 -0.725 1.00 0.00 C ATOM 203 CG PRO A 16 4.449 13.631 0.756 1.00 0.00 C ATOM 204 CD PRO A 16 3.181 12.787 0.893 1.00 0.00 C ATOM 0 HA PRO A 16 3.878 12.323 -2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.882 13.582 -0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.384 14.400 -1.277 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.255 13.238 1.375 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.276 14.660 1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.222 12.173 1.792 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.301 13.424 0.982 1.00 0.00 H new ATOM 212 N GLU A 17 5.921 10.980 -2.291 1.00 0.00 N ATOM 213 CA GLU A 17 6.936 9.981 -2.543 1.00 0.00 C ATOM 214 C GLU A 17 7.919 9.949 -1.372 1.00 0.00 C ATOM 215 O GLU A 17 8.258 10.995 -0.806 1.00 0.00 O ATOM 216 CB GLU A 17 7.592 10.386 -3.865 1.00 0.00 C ATOM 217 CG GLU A 17 8.872 9.634 -4.206 1.00 0.00 C ATOM 218 CD GLU A 17 9.578 10.182 -5.450 1.00 0.00 C ATOM 219 OE1 GLU A 17 9.128 11.202 -6.033 1.00 0.00 O ATOM 220 OE2 GLU A 17 10.633 9.614 -5.809 1.00 0.00 O ATOM 0 H GLU A 17 5.811 11.630 -3.070 1.00 0.00 H new ATOM 0 HA GLU A 17 6.536 8.970 -2.625 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.874 10.234 -4.671 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.813 11.453 -3.832 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.553 9.685 -3.357 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.637 8.581 -4.363 1.00 0.00 H new ATOM 227 N GLY A 18 8.366 8.755 -0.990 1.00 0.00 N ATOM 228 CA GLY A 18 9.308 8.552 0.097 1.00 0.00 C ATOM 229 C GLY A 18 8.677 8.568 1.496 1.00 0.00 C ATOM 230 O GLY A 18 9.400 8.420 2.483 1.00 0.00 O ATOM 0 H GLY A 18 8.075 7.887 -1.439 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.812 7.597 -0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.073 9.327 0.048 1.00 0.00 H new ATOM 234 N THR A 19 7.366 8.763 1.640 1.00 0.00 N ATOM 235 CA THR A 19 6.698 8.792 2.949 1.00 0.00 C ATOM 236 C THR A 19 6.370 7.361 3.393 1.00 0.00 C ATOM 237 O THR A 19 6.116 6.491 2.555 1.00 0.00 O ATOM 238 CB THR A 19 5.437 9.669 2.856 1.00 0.00 C ATOM 239 OG1 THR A 19 5.783 10.910 2.293 1.00 0.00 O ATOM 240 CG2 THR A 19 4.778 9.990 4.198 1.00 0.00 C ATOM 0 H THR A 19 6.733 8.906 0.853 1.00 0.00 H new ATOM 0 HA THR A 19 7.356 9.227 3.701 1.00 0.00 H new ATOM 0 HB THR A 19 4.733 9.089 2.259 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.793 10.835 1.316 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.898 10.612 4.032 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.480 9.063 4.688 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.485 10.524 4.832 1.00 0.00 H new ATOM 248 N ILE A 20 6.393 7.103 4.705 1.00 0.00 N ATOM 249 CA ILE A 20 6.089 5.795 5.272 1.00 0.00 C ATOM 250 C ILE A 20 4.572 5.715 5.467 1.00 0.00 C ATOM 251 O ILE A 20 3.967 6.647 6.007 1.00 0.00 O ATOM 252 CB ILE A 20 6.851 5.593 6.601 1.00 0.00 C ATOM 253 CG1 ILE A 20 8.352 5.950 6.512 1.00 0.00 C ATOM 254 CG2 ILE A 20 6.678 4.161 7.127 1.00 0.00 C ATOM 255 CD1 ILE A 20 9.141 5.177 5.449 1.00 0.00 C ATOM 0 H ILE A 20 6.626 7.807 5.406 1.00 0.00 H new ATOM 0 HA ILE A 20 6.412 4.997 4.603 1.00 0.00 H new ATOM 0 HB ILE A 20 6.403 6.293 7.306 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.445 7.017 6.307 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.811 5.771 7.485 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.225 4.049 8.063 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.620 3.962 7.299 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.066 3.454 6.393 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.183 5.498 5.464 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.087 4.109 5.661 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.715 5.374 4.465 1.00 0.00 H new ATOM 267 N LEU A 21 3.939 4.629 5.016 1.00 0.00 N ATOM 268 CA LEU A 21 2.496 4.454 5.162 1.00 0.00 C ATOM 269 C LEU A 21 2.127 4.243 6.631 1.00 0.00 C ATOM 270 O LEU A 21 2.869 3.626 7.403 1.00 0.00 O ATOM 271 CB LEU A 21 1.977 3.285 4.306 1.00 0.00 C ATOM 272 CG LEU A 21 1.696 3.656 2.839 1.00 0.00 C ATOM 273 CD1 LEU A 21 1.247 2.416 2.053 1.00 0.00 C ATOM 274 CD2 LEU A 21 0.626 4.736 2.685 1.00 0.00 C ATOM 0 H LEU A 21 4.408 3.855 4.545 1.00 0.00 H new ATOM 0 HA LEU A 21 2.016 5.365 4.805 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.709 2.477 4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.061 2.900 4.754 1.00 0.00 H new ATOM 0 HG LEU A 21 2.632 4.051 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.052 2.693 1.017 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.032 1.661 2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.338 2.013 2.498 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.476 4.951 1.627 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.310 4.386 3.121 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.948 5.643 3.197 1.00 0.00 H new ATOM 286 N THR A 22 0.938 4.711 6.996 1.00 0.00 N ATOM 287 CA THR A 22 0.340 4.650 8.323 1.00 0.00 C ATOM 288 C THR A 22 -1.164 4.417 8.136 1.00 0.00 C ATOM 289 O THR A 22 -1.701 4.712 7.061 1.00 0.00 O ATOM 290 CB THR A 22 0.617 5.978 9.062 1.00 0.00 C ATOM 291 OG1 THR A 22 0.370 7.078 8.209 1.00 0.00 O ATOM 292 CG2 THR A 22 2.063 6.082 9.548 1.00 0.00 C ATOM 0 H THR A 22 0.325 5.175 6.325 1.00 0.00 H new ATOM 0 HA THR A 22 0.762 3.842 8.921 1.00 0.00 H new ATOM 0 HB THR A 22 -0.050 5.993 9.924 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.548 7.912 8.691 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.207 7.033 10.061 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.276 5.263 10.235 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.739 6.024 8.695 1.00 0.00 H new ATOM 300 N MET A 23 -1.861 3.878 9.145 1.00 0.00 N ATOM 301 CA MET A 23 -3.307 3.657 9.046 1.00 0.00 C ATOM 302 C MET A 23 -4.008 5.015 8.936 1.00 0.00 C ATOM 303 O MET A 23 -5.114 5.121 8.418 1.00 0.00 O ATOM 304 CB MET A 23 -3.861 2.932 10.281 1.00 0.00 C ATOM 305 CG MET A 23 -3.544 1.441 10.318 1.00 0.00 C ATOM 306 SD MET A 23 -4.150 0.524 8.878 1.00 0.00 S ATOM 307 CE MET A 23 -3.831 -1.144 9.489 1.00 0.00 C ATOM 0 H MET A 23 -1.449 3.589 10.032 1.00 0.00 H new ATOM 0 HA MET A 23 -3.491 3.037 8.168 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.456 3.402 11.177 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.942 3.064 10.313 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.464 1.311 10.391 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.978 1.010 11.220 1.00 0.00 H new ATOM 0 HE1 MET A 23 -3.883 -1.851 8.661 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.838 -1.183 9.938 1.00 0.00 H new ATOM 0 HE3 MET A 23 -4.578 -1.406 10.238 1.00 0.00 H new ATOM 317 N ASP A 24 -3.355 6.059 9.445 1.00 0.00 N ATOM 318 CA ASP A 24 -3.753 7.462 9.470 1.00 0.00 C ATOM 319 C ASP A 24 -3.830 8.063 8.060 1.00 0.00 C ATOM 320 O ASP A 24 -4.442 9.113 7.868 1.00 0.00 O ATOM 321 CB ASP A 24 -2.679 8.160 10.303 1.00 0.00 C ATOM 322 CG ASP A 24 -2.821 9.676 10.382 1.00 0.00 C ATOM 323 OD1 ASP A 24 -3.751 10.162 11.063 1.00 0.00 O ATOM 324 OD2 ASP A 24 -1.907 10.378 9.898 1.00 0.00 O ATOM 0 H ASP A 24 -2.448 5.929 9.892 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.751 7.584 9.891 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.701 7.753 11.314 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.701 7.921 9.884 1.00 0.00 H new ATOM 329 N MET A 25 -3.256 7.376 7.065 1.00 0.00 N ATOM 330 CA MET A 25 -3.217 7.788 5.668 1.00 0.00 C ATOM 331 C MET A 25 -3.811 6.721 4.739 1.00 0.00 C ATOM 332 O MET A 25 -3.666 6.831 3.525 1.00 0.00 O ATOM 333 CB MET A 25 -1.769 8.096 5.266 1.00 0.00 C ATOM 334 CG MET A 25 -1.108 9.180 6.122 1.00 0.00 C ATOM 335 SD MET A 25 0.540 9.720 5.566 1.00 0.00 S ATOM 336 CE MET A 25 1.341 8.155 5.122 1.00 0.00 C ATOM 0 H MET A 25 -2.789 6.483 7.224 1.00 0.00 H new ATOM 0 HA MET A 25 -3.828 8.684 5.563 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.180 7.182 5.336 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.750 8.409 4.222 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.766 10.049 6.149 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.025 8.811 7.144 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.340 8.355 4.734 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.415 7.520 6.005 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.751 7.648 4.359 1.00 0.00 H new ATOM 346 N LEU A 26 -4.464 5.678 5.260 1.00 0.00 N ATOM 347 CA LEU A 26 -5.050 4.619 4.435 1.00 0.00 C ATOM 348 C LEU A 26 -6.502 4.388 4.810 1.00 0.00 C ATOM 349 O LEU A 26 -6.900 4.626 5.948 1.00 0.00 O ATOM 350 CB LEU A 26 -4.288 3.295 4.635 1.00 0.00 C ATOM 351 CG LEU A 26 -2.866 3.251 4.055 1.00 0.00 C ATOM 352 CD1 LEU A 26 -2.221 1.915 4.448 1.00 0.00 C ATOM 353 CD2 LEU A 26 -2.864 3.386 2.528 1.00 0.00 C ATOM 0 H LEU A 26 -4.601 5.545 6.262 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.981 4.938 3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.231 3.087 5.704 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.870 2.491 4.184 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.303 4.092 4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.210 1.866 4.044 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.182 1.835 5.534 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.812 1.093 4.045 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.838 3.350 2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.435 2.568 2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.317 4.337 2.246 1.00 0.00 H new ATOM 365 N THR A 27 -7.285 3.912 3.853 1.00 0.00 N ATOM 366 CA THR A 27 -8.693 3.574 3.975 1.00 0.00 C ATOM 367 C THR A 27 -8.992 2.634 2.795 1.00 0.00 C ATOM 368 O THR A 27 -8.083 2.274 2.041 1.00 0.00 O ATOM 369 CB THR A 27 -9.561 4.848 4.074 1.00 0.00 C ATOM 370 OG1 THR A 27 -10.866 4.499 4.479 1.00 0.00 O ATOM 371 CG2 THR A 27 -9.638 5.675 2.792 1.00 0.00 C ATOM 0 H THR A 27 -6.930 3.741 2.912 1.00 0.00 H new ATOM 0 HA THR A 27 -8.942 3.051 4.898 1.00 0.00 H new ATOM 0 HB THR A 27 -9.067 5.482 4.810 1.00 0.00 H new ATOM 0 HG1 THR A 27 -11.416 5.308 4.543 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.269 6.548 2.960 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.637 6.000 2.508 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.063 5.068 1.993 1.00 0.00 H new ATOM 379 N VAL A 28 -10.226 2.171 2.640 1.00 0.00 N ATOM 380 CA VAL A 28 -10.607 1.280 1.553 1.00 0.00 C ATOM 381 C VAL A 28 -11.960 1.728 1.029 1.00 0.00 C ATOM 382 O VAL A 28 -12.865 2.022 1.812 1.00 0.00 O ATOM 383 CB VAL A 28 -10.552 -0.217 1.975 1.00 0.00 C ATOM 384 CG1 VAL A 28 -10.908 -0.492 3.442 1.00 0.00 C ATOM 385 CG2 VAL A 28 -11.456 -1.118 1.117 1.00 0.00 C ATOM 0 H VAL A 28 -10.994 2.405 3.269 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.887 1.347 0.738 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.501 -0.459 1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.841 -1.562 3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -10.213 0.040 4.091 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -11.924 -0.150 3.640 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.373 -2.149 1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -12.491 -0.787 1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.146 -1.057 0.074 1.00 0.00 H new ATOM 395 N LYS A 29 -12.082 1.870 -0.289 1.00 0.00 N ATOM 396 CA LYS A 29 -13.336 2.246 -0.916 1.00 0.00 C ATOM 397 C LYS A 29 -14.038 0.898 -1.036 1.00 0.00 C ATOM 398 O LYS A 29 -13.597 0.046 -1.811 1.00 0.00 O ATOM 399 CB LYS A 29 -13.090 2.943 -2.266 1.00 0.00 C ATOM 400 CG LYS A 29 -14.316 3.769 -2.701 1.00 0.00 C ATOM 401 CD LYS A 29 -14.401 5.168 -2.071 1.00 0.00 C ATOM 402 CE LYS A 29 -13.242 6.114 -2.429 1.00 0.00 C ATOM 403 NZ LYS A 29 -13.088 6.398 -3.872 1.00 0.00 N ATOM 0 H LYS A 29 -11.315 1.727 -0.946 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.930 2.974 -0.364 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.219 3.594 -2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.863 2.197 -3.027 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.301 3.874 -3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -15.220 3.215 -2.447 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.338 5.632 -2.379 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.440 5.060 -0.987 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.387 7.057 -1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.313 5.682 -2.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.082 6.547 -4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.448 5.594 -4.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.626 7.254 -4.117 1.00 0.00 H new ATOM 417 N VAL A 30 -15.040 0.629 -0.199 1.00 0.00 N ATOM 418 CA VAL A 30 -15.756 -0.642 -0.230 1.00 0.00 C ATOM 419 C VAL A 30 -16.556 -0.778 -1.534 1.00 0.00 C ATOM 420 O VAL A 30 -17.724 -0.384 -1.607 1.00 0.00 O ATOM 421 CB VAL A 30 -16.560 -0.890 1.065 1.00 0.00 C ATOM 422 CG1 VAL A 30 -15.611 -1.268 2.216 1.00 0.00 C ATOM 423 CG2 VAL A 30 -17.402 0.305 1.530 1.00 0.00 C ATOM 0 H VAL A 30 -15.374 1.280 0.512 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.033 -1.458 -0.244 1.00 0.00 H new ATOM 0 HB VAL A 30 -17.246 -1.700 0.817 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -16.190 -1.440 3.123 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.066 -2.175 1.955 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.904 -0.456 2.386 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -17.932 0.042 2.445 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -16.750 1.157 1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -18.123 0.566 0.755 1.00 0.00 H new ATOM 433 N GLY A 31 -15.934 -1.346 -2.567 1.00 0.00 N ATOM 434 CA GLY A 31 -16.517 -1.550 -3.878 1.00 0.00 C ATOM 435 C GLY A 31 -16.014 -2.847 -4.490 1.00 0.00 C ATOM 436 O GLY A 31 -16.638 -3.896 -4.336 1.00 0.00 O ATOM 0 H GLY A 31 -14.975 -1.687 -2.504 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -17.604 -1.576 -3.799 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -16.265 -0.713 -4.529 1.00 0.00 H new ATOM 440 N GLU A 32 -14.880 -2.783 -5.175 1.00 0.00 N ATOM 441 CA GLU A 32 -14.230 -3.895 -5.857 1.00 0.00 C ATOM 442 C GLU A 32 -12.890 -4.246 -5.214 1.00 0.00 C ATOM 443 O GLU A 32 -12.224 -3.353 -4.706 1.00 0.00 O ATOM 444 CB GLU A 32 -14.048 -3.591 -7.357 1.00 0.00 C ATOM 445 CG GLU A 32 -13.652 -2.186 -7.855 1.00 0.00 C ATOM 446 CD GLU A 32 -12.945 -1.214 -6.896 1.00 0.00 C ATOM 447 OE1 GLU A 32 -13.641 -0.534 -6.112 1.00 0.00 O ATOM 448 OE2 GLU A 32 -11.722 -1.008 -7.033 1.00 0.00 O ATOM 0 H GLU A 32 -14.362 -1.910 -5.275 1.00 0.00 H new ATOM 0 HA GLU A 32 -14.883 -4.762 -5.757 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -13.293 -4.283 -7.731 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -14.987 -3.847 -7.848 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.005 -2.317 -8.722 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -14.560 -1.696 -8.206 1.00 0.00 H new ATOM 455 N PRO A 33 -12.458 -5.520 -5.229 1.00 0.00 N ATOM 456 CA PRO A 33 -11.201 -5.940 -4.635 1.00 0.00 C ATOM 457 C PRO A 33 -10.080 -5.656 -5.639 1.00 0.00 C ATOM 458 O PRO A 33 -9.553 -6.564 -6.286 1.00 0.00 O ATOM 459 CB PRO A 33 -11.403 -7.425 -4.337 1.00 0.00 C ATOM 460 CG PRO A 33 -12.248 -7.889 -5.525 1.00 0.00 C ATOM 461 CD PRO A 33 -13.135 -6.674 -5.806 1.00 0.00 C ATOM 0 HA PRO A 33 -10.922 -5.417 -3.720 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.455 -7.960 -4.280 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -11.916 -7.582 -3.388 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.630 -8.146 -6.385 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.838 -8.773 -5.281 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.281 -6.541 -6.878 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -14.122 -6.805 -5.363 1.00 0.00 H new ATOM 469 N LYS A 34 -9.755 -4.380 -5.835 1.00 0.00 N ATOM 470 CA LYS A 34 -8.715 -3.947 -6.759 1.00 0.00 C ATOM 471 C LYS A 34 -7.569 -3.311 -5.982 1.00 0.00 C ATOM 472 O LYS A 34 -7.716 -2.957 -4.814 1.00 0.00 O ATOM 473 CB LYS A 34 -9.317 -3.019 -7.826 1.00 0.00 C ATOM 474 CG LYS A 34 -8.498 -3.058 -9.122 1.00 0.00 C ATOM 475 CD LYS A 34 -9.174 -2.259 -10.236 1.00 0.00 C ATOM 476 CE LYS A 34 -8.269 -2.201 -11.474 1.00 0.00 C ATOM 477 NZ LYS A 34 -8.135 -3.520 -12.126 1.00 0.00 N ATOM 0 H LYS A 34 -10.214 -3.609 -5.349 1.00 0.00 H new ATOM 0 HA LYS A 34 -8.298 -4.802 -7.290 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -10.345 -3.318 -8.033 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.352 -1.998 -7.446 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.502 -2.655 -8.937 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.369 -4.092 -9.441 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.128 -2.719 -10.495 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.391 -1.249 -9.888 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.676 -1.484 -12.187 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.283 -1.838 -11.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.586 -3.419 -13.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.645 -4.176 -11.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -9.079 -3.894 -12.350 1.00 0.00 H new ATOM 491 N GLY A 35 -6.436 -3.127 -6.649 1.00 0.00 N ATOM 492 CA GLY A 35 -5.255 -2.537 -6.065 1.00 0.00 C ATOM 493 C GLY A 35 -4.595 -3.538 -5.138 1.00 0.00 C ATOM 494 O GLY A 35 -3.727 -4.294 -5.573 1.00 0.00 O ATOM 0 H GLY A 35 -6.318 -3.391 -7.627 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.559 -2.238 -6.849 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.521 -1.635 -5.514 1.00 0.00 H new ATOM 498 N TYR A 36 -5.019 -3.558 -3.880 1.00 0.00 N ATOM 499 CA TYR A 36 -4.504 -4.433 -2.844 1.00 0.00 C ATOM 500 C TYR A 36 -5.687 -4.919 -1.999 1.00 0.00 C ATOM 501 O TYR A 36 -6.622 -4.136 -1.789 1.00 0.00 O ATOM 502 CB TYR A 36 -3.510 -3.617 -1.997 1.00 0.00 C ATOM 503 CG TYR A 36 -2.369 -4.426 -1.424 1.00 0.00 C ATOM 504 CD1 TYR A 36 -1.232 -4.667 -2.216 1.00 0.00 C ATOM 505 CD2 TYR A 36 -2.423 -4.908 -0.103 1.00 0.00 C ATOM 506 CE1 TYR A 36 -0.157 -5.410 -1.701 1.00 0.00 C ATOM 507 CE2 TYR A 36 -1.350 -5.655 0.413 1.00 0.00 C ATOM 508 CZ TYR A 36 -0.233 -5.946 -0.397 1.00 0.00 C ATOM 509 OH TYR A 36 0.799 -6.695 0.077 1.00 0.00 O ATOM 0 H TYR A 36 -5.759 -2.941 -3.545 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.991 -5.302 -3.256 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.099 -2.816 -2.612 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.052 -3.144 -1.178 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.185 -4.280 -3.223 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.287 -4.704 0.513 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.726 -5.571 -2.301 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.381 -6.007 1.433 1.00 0.00 H new ATOM 0 HH TYR A 36 1.637 -6.394 -0.332 1.00 0.00 H new ATOM 519 N PRO A 37 -5.684 -6.168 -1.498 1.00 0.00 N ATOM 520 CA PRO A 37 -6.779 -6.661 -0.674 1.00 0.00 C ATOM 521 C PRO A 37 -6.817 -5.874 0.648 1.00 0.00 C ATOM 522 O PRO A 37 -5.763 -5.489 1.162 1.00 0.00 O ATOM 523 CB PRO A 37 -6.501 -8.152 -0.455 1.00 0.00 C ATOM 524 CG PRO A 37 -4.992 -8.281 -0.662 1.00 0.00 C ATOM 525 CD PRO A 37 -4.665 -7.189 -1.675 1.00 0.00 C ATOM 0 HA PRO A 37 -7.754 -6.529 -1.142 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.795 -8.470 0.545 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.055 -8.769 -1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.447 -8.136 0.271 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.723 -9.268 -1.038 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.669 -6.781 -1.503 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.677 -7.582 -2.692 1.00 0.00 H new ATOM 533 N PRO A 38 -8.003 -5.663 1.243 1.00 0.00 N ATOM 534 CA PRO A 38 -8.125 -4.906 2.484 1.00 0.00 C ATOM 535 C PRO A 38 -7.703 -5.726 3.696 1.00 0.00 C ATOM 536 O PRO A 38 -7.408 -5.176 4.753 1.00 0.00 O ATOM 537 CB PRO A 38 -9.602 -4.524 2.577 1.00 0.00 C ATOM 538 CG PRO A 38 -10.321 -5.642 1.819 1.00 0.00 C ATOM 539 CD PRO A 38 -9.312 -6.077 0.756 1.00 0.00 C ATOM 0 HA PRO A 38 -7.471 -4.034 2.478 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.935 -4.466 3.613 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.792 -3.550 2.126 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.584 -6.467 2.481 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.248 -5.287 1.368 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.347 -7.156 0.604 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.534 -5.613 -0.205 1.00 0.00 H new ATOM 547 N GLU A 39 -7.662 -7.048 3.567 1.00 0.00 N ATOM 548 CA GLU A 39 -7.280 -7.919 4.660 1.00 0.00 C ATOM 549 C GLU A 39 -5.817 -7.721 5.044 1.00 0.00 C ATOM 550 O GLU A 39 -5.477 -7.798 6.224 1.00 0.00 O ATOM 551 CB GLU A 39 -7.532 -9.367 4.252 1.00 0.00 C ATOM 552 CG GLU A 39 -9.033 -9.601 4.085 1.00 0.00 C ATOM 553 CD GLU A 39 -9.330 -11.080 3.923 1.00 0.00 C ATOM 554 OE1 GLU A 39 -9.134 -11.613 2.806 1.00 0.00 O ATOM 555 OE2 GLU A 39 -9.851 -11.692 4.886 1.00 0.00 O ATOM 0 H GLU A 39 -7.893 -7.539 2.703 1.00 0.00 H new ATOM 0 HA GLU A 39 -7.882 -7.671 5.534 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.014 -9.588 3.319 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.131 -10.043 5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.566 -9.211 4.952 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.397 -9.054 3.215 1.00 0.00 H new ATOM 562 N ASP A 40 -4.988 -7.408 4.051 1.00 0.00 N ATOM 563 CA ASP A 40 -3.553 -7.194 4.165 1.00 0.00 C ATOM 564 C ASP A 40 -3.212 -5.714 4.403 1.00 0.00 C ATOM 565 O ASP A 40 -2.052 -5.315 4.332 1.00 0.00 O ATOM 566 CB ASP A 40 -2.878 -7.755 2.902 1.00 0.00 C ATOM 567 CG ASP A 40 -2.736 -9.280 2.847 1.00 0.00 C ATOM 568 OD1 ASP A 40 -3.451 -10.021 3.560 1.00 0.00 O ATOM 569 OD2 ASP A 40 -1.870 -9.751 2.068 1.00 0.00 O ATOM 0 H ASP A 40 -5.321 -7.291 3.094 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.171 -7.723 5.038 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.449 -7.430 2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.886 -7.313 2.816 1.00 0.00 H new ATOM 574 N ILE A 41 -4.193 -4.855 4.694 1.00 0.00 N ATOM 575 CA ILE A 41 -3.942 -3.431 4.950 1.00 0.00 C ATOM 576 C ILE A 41 -2.882 -3.241 6.056 1.00 0.00 C ATOM 577 O ILE A 41 -2.041 -2.344 5.971 1.00 0.00 O ATOM 578 CB ILE A 41 -5.270 -2.690 5.236 1.00 0.00 C ATOM 579 CG1 ILE A 41 -5.046 -1.161 5.228 1.00 0.00 C ATOM 580 CG2 ILE A 41 -5.951 -3.161 6.537 1.00 0.00 C ATOM 581 CD1 ILE A 41 -6.324 -0.343 5.443 1.00 0.00 C ATOM 0 H ILE A 41 -5.175 -5.122 4.759 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.520 -2.977 4.053 1.00 0.00 H new ATOM 0 HB ILE A 41 -5.961 -2.942 4.432 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.328 -0.905 6.007 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.599 -0.874 4.276 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -6.877 -2.606 6.684 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -6.173 -4.226 6.466 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -5.284 -2.985 7.381 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -6.083 0.720 5.424 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -7.037 -0.568 4.650 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -6.762 -0.599 6.408 1.00 0.00 H new ATOM 593 N PHE A 42 -2.866 -4.133 7.053 1.00 0.00 N ATOM 594 CA PHE A 42 -1.935 -4.111 8.174 1.00 0.00 C ATOM 595 C PHE A 42 -0.469 -4.231 7.755 1.00 0.00 C ATOM 596 O PHE A 42 0.398 -3.859 8.552 1.00 0.00 O ATOM 597 CB PHE A 42 -2.304 -5.216 9.166 1.00 0.00 C ATOM 598 CG PHE A 42 -3.646 -5.001 9.834 1.00 0.00 C ATOM 599 CD1 PHE A 42 -3.745 -4.136 10.941 1.00 0.00 C ATOM 600 CD2 PHE A 42 -4.793 -5.676 9.369 1.00 0.00 C ATOM 601 CE1 PHE A 42 -4.977 -3.967 11.596 1.00 0.00 C ATOM 602 CE2 PHE A 42 -6.027 -5.490 10.015 1.00 0.00 C ATOM 603 CZ PHE A 42 -6.117 -4.649 11.136 1.00 0.00 C ATOM 0 H PHE A 42 -3.523 -4.912 7.098 1.00 0.00 H new ATOM 0 HA PHE A 42 -2.029 -3.134 8.647 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.315 -6.173 8.645 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.531 -5.279 9.932 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.873 -3.602 11.287 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -4.723 -6.336 8.517 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.048 -3.313 12.453 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -6.908 -5.995 9.648 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.062 -4.526 11.645 1.00 0.00 H new ATOM 613 N ASN A 43 -0.160 -4.752 6.560 1.00 0.00 N ATOM 614 CA ASN A 43 1.218 -4.879 6.075 1.00 0.00 C ATOM 615 C ASN A 43 1.584 -3.757 5.125 1.00 0.00 C ATOM 616 O ASN A 43 2.776 -3.555 4.889 1.00 0.00 O ATOM 617 CB ASN A 43 1.525 -6.233 5.450 1.00 0.00 C ATOM 618 CG ASN A 43 0.540 -6.702 4.421 1.00 0.00 C ATOM 619 OD1 ASN A 43 -0.206 -7.628 4.706 1.00 0.00 O ATOM 620 ND2 ASN A 43 0.467 -6.067 3.270 1.00 0.00 N ATOM 0 H ASN A 43 -0.860 -5.097 5.903 1.00 0.00 H new ATOM 0 HA ASN A 43 1.843 -4.801 6.965 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.512 -6.187 4.990 1.00 0.00 H new ATOM 0 HB3 ASN A 43 1.578 -6.978 6.244 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.230 -6.343 2.579 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.108 -5.299 3.070 1.00 0.00 H new ATOM 627 N LEU A 44 0.606 -3.043 4.558 1.00 0.00 N ATOM 628 CA LEU A 44 0.913 -1.911 3.687 1.00 0.00 C ATOM 629 C LEU A 44 1.519 -0.829 4.585 1.00 0.00 C ATOM 630 O LEU A 44 2.350 -0.037 4.145 1.00 0.00 O ATOM 631 CB LEU A 44 -0.353 -1.354 3.017 1.00 0.00 C ATOM 632 CG LEU A 44 -0.806 -2.138 1.776 1.00 0.00 C ATOM 633 CD1 LEU A 44 -2.215 -1.675 1.394 1.00 0.00 C ATOM 634 CD2 LEU A 44 0.118 -1.883 0.582 1.00 0.00 C ATOM 0 H LEU A 44 -0.389 -3.227 4.685 1.00 0.00 H new ATOM 0 HA LEU A 44 1.591 -2.224 2.893 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.164 -1.349 3.746 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.174 -0.317 2.732 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.782 -3.201 2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.552 -2.223 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.897 -1.865 2.222 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.200 -0.608 1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.233 -2.454 -0.278 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.113 -0.820 0.339 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.132 -2.193 0.834 1.00 0.00 H new ATOM 646 N VAL A 45 1.063 -0.767 5.840 1.00 0.00 N ATOM 647 CA VAL A 45 1.557 0.190 6.813 1.00 0.00 C ATOM 648 C VAL A 45 3.032 -0.149 7.048 1.00 0.00 C ATOM 649 O VAL A 45 3.427 -1.316 7.097 1.00 0.00 O ATOM 650 CB VAL A 45 0.658 0.170 8.065 1.00 0.00 C ATOM 651 CG1 VAL A 45 1.277 0.908 9.262 1.00 0.00 C ATOM 652 CG2 VAL A 45 -0.691 0.806 7.713 1.00 0.00 C ATOM 0 H VAL A 45 0.338 -1.385 6.203 1.00 0.00 H new ATOM 0 HA VAL A 45 1.511 1.224 6.471 1.00 0.00 H new ATOM 0 HB VAL A 45 0.537 -0.871 8.366 1.00 0.00 H new ATOM 0 HG11 VAL A 45 0.596 0.858 10.112 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.224 0.439 9.528 1.00 0.00 H new ATOM 0 HG13 VAL A 45 1.450 1.951 8.996 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.337 0.798 8.591 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.534 1.834 7.387 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.162 0.239 6.911 1.00 0.00 H new ATOM 662 N GLY A 46 3.867 0.882 7.143 1.00 0.00 N ATOM 663 CA GLY A 46 5.298 0.739 7.345 1.00 0.00 C ATOM 664 C GLY A 46 6.066 0.692 6.028 1.00 0.00 C ATOM 665 O GLY A 46 7.294 0.831 6.049 1.00 0.00 O ATOM 0 H GLY A 46 3.560 1.853 7.080 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.663 1.572 7.946 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.494 -0.172 7.910 1.00 0.00 H new ATOM 669 N LYS A 47 5.407 0.453 4.886 1.00 0.00 N ATOM 670 CA LYS A 47 6.099 0.438 3.596 1.00 0.00 C ATOM 671 C LYS A 47 6.360 1.895 3.200 1.00 0.00 C ATOM 672 O LYS A 47 5.914 2.813 3.900 1.00 0.00 O ATOM 673 CB LYS A 47 5.317 -0.362 2.540 1.00 0.00 C ATOM 674 CG LYS A 47 5.214 -1.828 2.994 1.00 0.00 C ATOM 675 CD LYS A 47 4.781 -2.781 1.875 1.00 0.00 C ATOM 676 CE LYS A 47 4.736 -4.247 2.346 1.00 0.00 C ATOM 677 NZ LYS A 47 6.028 -4.739 2.868 1.00 0.00 N ATOM 0 H LYS A 47 4.405 0.269 4.832 1.00 0.00 H new ATOM 0 HA LYS A 47 7.054 -0.082 3.671 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.321 0.062 2.408 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.819 -0.302 1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.181 -2.150 3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.502 -1.897 3.816 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.797 -2.488 1.511 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.471 -2.691 1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.978 -4.348 3.122 1.00 0.00 H new ATOM 0 HE3 LYS A 47 4.426 -4.878 1.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.982 -5.771 2.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 6.786 -4.504 2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.226 -4.289 3.784 1.00 0.00 H new ATOM 691 N LYS A 48 7.127 2.126 2.133 1.00 0.00 N ATOM 692 CA LYS A 48 7.443 3.469 1.657 1.00 0.00 C ATOM 693 C LYS A 48 6.995 3.590 0.214 1.00 0.00 C ATOM 694 O LYS A 48 7.250 2.672 -0.571 1.00 0.00 O ATOM 695 CB LYS A 48 8.942 3.727 1.796 1.00 0.00 C ATOM 696 CG LYS A 48 9.274 5.205 1.531 1.00 0.00 C ATOM 697 CD LYS A 48 10.778 5.454 1.436 1.00 0.00 C ATOM 698 CE LYS A 48 11.517 5.008 2.700 1.00 0.00 C ATOM 699 NZ LYS A 48 12.930 4.702 2.432 1.00 0.00 N ATOM 0 H LYS A 48 7.547 1.383 1.575 1.00 0.00 H new ATOM 0 HA LYS A 48 6.920 4.217 2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.271 3.451 2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.490 3.096 1.096 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.796 5.522 0.604 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.856 5.818 2.330 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.180 4.920 0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.959 6.515 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.453 5.793 3.454 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.027 4.127 3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 13.394 4.404 3.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 12.992 3.936 1.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.404 5.550 2.061 1.00 0.00 H new ATOM 713 N VAL A 49 6.311 4.687 -0.111 1.00 0.00 N ATOM 714 CA VAL A 49 5.832 4.938 -1.463 1.00 0.00 C ATOM 715 C VAL A 49 6.984 5.349 -2.375 1.00 0.00 C ATOM 716 O VAL A 49 7.932 6.006 -1.932 1.00 0.00 O ATOM 717 CB VAL A 49 4.748 6.027 -1.472 1.00 0.00 C ATOM 718 CG1 VAL A 49 3.397 5.428 -1.095 1.00 0.00 C ATOM 719 CG2 VAL A 49 5.000 7.221 -0.562 1.00 0.00 C ATOM 0 H VAL A 49 6.076 5.422 0.556 1.00 0.00 H new ATOM 0 HA VAL A 49 5.397 4.011 -1.837 1.00 0.00 H new ATOM 0 HB VAL A 49 4.766 6.408 -2.493 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.637 6.209 -1.105 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.130 4.653 -1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.457 4.993 -0.097 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.173 7.925 -0.648 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.081 6.881 0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.927 7.713 -0.856 1.00 0.00 H new ATOM 729 N LEU A 50 6.867 4.987 -3.650 1.00 0.00 N ATOM 730 CA LEU A 50 7.824 5.265 -4.709 1.00 0.00 C ATOM 731 C LEU A 50 7.440 6.483 -5.545 1.00 0.00 C ATOM 732 O LEU A 50 8.306 6.988 -6.265 1.00 0.00 O ATOM 733 CB LEU A 50 7.964 4.025 -5.606 1.00 0.00 C ATOM 734 CG LEU A 50 8.638 2.841 -4.890 1.00 0.00 C ATOM 735 CD1 LEU A 50 8.791 1.664 -5.851 1.00 0.00 C ATOM 736 CD2 LEU A 50 10.019 3.226 -4.342 1.00 0.00 C ATOM 0 H LEU A 50 6.058 4.464 -3.986 1.00 0.00 H new ATOM 0 HA LEU A 50 8.779 5.498 -4.239 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.976 3.720 -5.952 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.545 4.286 -6.491 1.00 0.00 H new ATOM 0 HG LEU A 50 8.000 2.558 -4.053 1.00 0.00 H new ATOM 0 HD11 LEU A 50 9.269 0.832 -5.334 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.808 1.354 -6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 50 9.405 1.965 -6.700 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.465 2.366 -3.843 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.661 3.542 -5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 50 9.913 4.044 -3.629 1.00 0.00 H new ATOM 748 N VAL A 51 6.206 6.975 -5.444 1.00 0.00 N ATOM 749 CA VAL A 51 5.685 8.136 -6.153 1.00 0.00 C ATOM 750 C VAL A 51 4.717 8.876 -5.226 1.00 0.00 C ATOM 751 O VAL A 51 4.254 8.329 -4.223 1.00 0.00 O ATOM 752 CB VAL A 51 4.962 7.739 -7.466 1.00 0.00 C ATOM 753 CG1 VAL A 51 5.940 7.236 -8.527 1.00 0.00 C ATOM 754 CG2 VAL A 51 3.870 6.678 -7.293 1.00 0.00 C ATOM 0 H VAL A 51 5.509 6.550 -4.833 1.00 0.00 H new ATOM 0 HA VAL A 51 6.521 8.779 -6.430 1.00 0.00 H new ATOM 0 HB VAL A 51 4.486 8.665 -7.787 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.391 6.969 -9.430 1.00 0.00 H new ATOM 0 HG12 VAL A 51 6.661 8.020 -8.759 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.467 6.359 -8.150 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.417 6.461 -8.260 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.309 5.767 -6.885 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.106 7.050 -6.610 1.00 0.00 H new ATOM 764 N THR A 52 4.430 10.135 -5.538 1.00 0.00 N ATOM 765 CA THR A 52 3.492 10.942 -4.770 1.00 0.00 C ATOM 766 C THR A 52 2.079 10.462 -5.115 1.00 0.00 C ATOM 767 O THR A 52 1.532 10.838 -6.155 1.00 0.00 O ATOM 768 CB THR A 52 3.731 12.436 -5.040 1.00 0.00 C ATOM 769 OG1 THR A 52 4.969 12.764 -4.431 1.00 0.00 O ATOM 770 CG2 THR A 52 2.627 13.356 -4.494 1.00 0.00 C ATOM 0 H THR A 52 4.842 10.625 -6.332 1.00 0.00 H new ATOM 0 HA THR A 52 3.634 10.821 -3.696 1.00 0.00 H new ATOM 0 HB THR A 52 3.732 12.596 -6.118 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.165 13.713 -4.579 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.870 14.393 -4.725 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.675 13.095 -4.955 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.552 13.233 -3.414 1.00 0.00 H new ATOM 778 N VAL A 53 1.547 9.577 -4.277 1.00 0.00 N ATOM 779 CA VAL A 53 0.219 9.007 -4.397 1.00 0.00 C ATOM 780 C VAL A 53 -0.764 10.129 -4.067 1.00 0.00 C ATOM 781 O VAL A 53 -0.601 10.816 -3.055 1.00 0.00 O ATOM 782 CB VAL A 53 0.084 7.789 -3.454 1.00 0.00 C ATOM 783 CG1 VAL A 53 -1.321 7.200 -3.501 1.00 0.00 C ATOM 784 CG2 VAL A 53 1.030 6.627 -3.807 1.00 0.00 C ATOM 0 H VAL A 53 2.054 9.227 -3.464 1.00 0.00 H new ATOM 0 HA VAL A 53 0.015 8.632 -5.400 1.00 0.00 H new ATOM 0 HB VAL A 53 0.333 8.189 -2.471 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -1.380 6.346 -2.826 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.043 7.956 -3.193 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.546 6.876 -4.517 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.879 5.808 -3.103 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.818 6.280 -4.818 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.063 6.969 -3.750 1.00 0.00 H new ATOM 794 N GLU A 54 -1.728 10.381 -4.948 1.00 0.00 N ATOM 795 CA GLU A 54 -2.741 11.406 -4.749 1.00 0.00 C ATOM 796 C GLU A 54 -3.760 10.944 -3.711 1.00 0.00 C ATOM 797 O GLU A 54 -3.726 9.813 -3.236 1.00 0.00 O ATOM 798 CB GLU A 54 -3.447 11.678 -6.086 1.00 0.00 C ATOM 799 CG GLU A 54 -2.781 12.817 -6.852 1.00 0.00 C ATOM 800 CD GLU A 54 -3.470 13.033 -8.196 1.00 0.00 C ATOM 801 OE1 GLU A 54 -4.592 13.599 -8.207 1.00 0.00 O ATOM 802 OE2 GLU A 54 -2.868 12.699 -9.239 1.00 0.00 O ATOM 0 H GLU A 54 -1.826 9.873 -5.827 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.267 12.319 -4.389 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.435 10.774 -6.695 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.493 11.925 -5.902 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.825 13.733 -6.263 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.727 12.589 -7.010 1.00 0.00 H new ATOM 809 N GLU A 55 -4.633 11.846 -3.275 1.00 0.00 N ATOM 810 CA GLU A 55 -5.662 11.456 -2.331 1.00 0.00 C ATOM 811 C GLU A 55 -6.676 10.669 -3.162 1.00 0.00 C ATOM 812 O GLU A 55 -7.002 11.071 -4.286 1.00 0.00 O ATOM 813 CB GLU A 55 -6.277 12.693 -1.683 1.00 0.00 C ATOM 814 CG GLU A 55 -7.360 12.326 -0.669 1.00 0.00 C ATOM 815 CD GLU A 55 -7.882 13.538 0.104 1.00 0.00 C ATOM 816 OE1 GLU A 55 -7.208 14.601 0.156 1.00 0.00 O ATOM 817 OE2 GLU A 55 -8.978 13.421 0.695 1.00 0.00 O ATOM 0 H GLU A 55 -4.647 12.827 -3.554 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.281 10.852 -1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -5.496 13.270 -1.187 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.704 13.333 -2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.190 11.847 -1.188 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.960 11.596 0.035 1.00 0.00 H new ATOM 824 N ASP A 56 -7.172 9.567 -2.607 1.00 0.00 N ATOM 825 CA ASP A 56 -8.144 8.652 -3.198 1.00 0.00 C ATOM 826 C ASP A 56 -7.555 7.794 -4.332 1.00 0.00 C ATOM 827 O ASP A 56 -8.278 7.138 -5.086 1.00 0.00 O ATOM 828 CB ASP A 56 -9.429 9.408 -3.546 1.00 0.00 C ATOM 829 CG ASP A 56 -10.643 8.511 -3.748 1.00 0.00 C ATOM 830 OD1 ASP A 56 -10.642 7.330 -3.346 1.00 0.00 O ATOM 831 OD2 ASP A 56 -11.658 9.032 -4.272 1.00 0.00 O ATOM 0 H ASP A 56 -6.888 9.270 -1.673 1.00 0.00 H new ATOM 0 HA ASP A 56 -8.422 7.904 -2.455 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.646 10.120 -2.750 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.263 9.986 -4.455 1.00 0.00 H new ATOM 836 N ASP A 57 -6.225 7.812 -4.487 1.00 0.00 N ATOM 837 CA ASP A 57 -5.525 7.010 -5.490 1.00 0.00 C ATOM 838 C ASP A 57 -5.570 5.561 -4.999 1.00 0.00 C ATOM 839 O ASP A 57 -5.588 5.307 -3.789 1.00 0.00 O ATOM 840 CB ASP A 57 -4.037 7.389 -5.596 1.00 0.00 C ATOM 841 CG ASP A 57 -3.566 8.124 -6.848 1.00 0.00 C ATOM 842 OD1 ASP A 57 -4.373 8.463 -7.743 1.00 0.00 O ATOM 843 OD2 ASP A 57 -2.324 8.255 -6.983 1.00 0.00 O ATOM 0 H ASP A 57 -5.605 8.387 -3.916 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.999 7.167 -6.459 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.789 8.008 -4.734 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.453 6.473 -5.509 1.00 0.00 H new ATOM 848 N THR A 58 -5.585 4.601 -5.919 1.00 0.00 N ATOM 849 CA THR A 58 -5.606 3.187 -5.573 1.00 0.00 C ATOM 850 C THR A 58 -4.185 2.779 -5.197 1.00 0.00 C ATOM 851 O THR A 58 -3.246 2.971 -5.974 1.00 0.00 O ATOM 852 CB THR A 58 -6.135 2.348 -6.741 1.00 0.00 C ATOM 853 OG1 THR A 58 -7.441 2.768 -7.068 1.00 0.00 O ATOM 854 CG2 THR A 58 -6.219 0.862 -6.374 1.00 0.00 C ATOM 0 H THR A 58 -5.583 4.783 -6.923 1.00 0.00 H new ATOM 0 HA THR A 58 -6.277 3.013 -4.732 1.00 0.00 H new ATOM 0 HB THR A 58 -5.446 2.482 -7.575 1.00 0.00 H new ATOM 0 HG1 THR A 58 -7.779 2.233 -7.816 1.00 0.00 H new ATOM 0 HG21 THR A 58 -6.598 0.298 -7.226 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.227 0.496 -6.109 1.00 0.00 H new ATOM 0 HG23 THR A 58 -6.892 0.734 -5.526 1.00 0.00 H new ATOM 862 N ILE A 59 -4.014 2.255 -3.985 1.00 0.00 N ATOM 863 CA ILE A 59 -2.726 1.805 -3.486 1.00 0.00 C ATOM 864 C ILE A 59 -2.456 0.461 -4.166 1.00 0.00 C ATOM 865 O ILE A 59 -3.284 -0.453 -4.100 1.00 0.00 O ATOM 866 CB ILE A 59 -2.772 1.714 -1.944 1.00 0.00 C ATOM 867 CG1 ILE A 59 -2.987 3.108 -1.302 1.00 0.00 C ATOM 868 CG2 ILE A 59 -1.512 1.049 -1.369 1.00 0.00 C ATOM 869 CD1 ILE A 59 -1.738 3.978 -1.176 1.00 0.00 C ATOM 0 H ILE A 59 -4.776 2.132 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.913 2.494 -3.717 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.625 1.084 -1.693 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.727 3.649 -1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.412 2.968 -0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -1.587 1.006 -0.282 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.420 0.038 -1.767 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.634 1.630 -1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -2.002 4.929 -0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -1.000 3.467 -0.558 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.319 4.159 -2.166 1.00 0.00 H new ATOM 881 N MET A 60 -1.295 0.334 -4.811 1.00 0.00 N ATOM 882 CA MET A 60 -0.893 -0.876 -5.512 1.00 0.00 C ATOM 883 C MET A 60 0.488 -1.317 -5.059 1.00 0.00 C ATOM 884 O MET A 60 1.313 -0.531 -4.593 1.00 0.00 O ATOM 885 CB MET A 60 -0.944 -0.671 -7.030 1.00 0.00 C ATOM 886 CG MET A 60 -2.378 -0.392 -7.477 1.00 0.00 C ATOM 887 SD MET A 60 -2.717 -0.701 -9.226 1.00 0.00 S ATOM 888 CE MET A 60 -2.616 -2.504 -9.271 1.00 0.00 C ATOM 0 H MET A 60 -0.602 1.081 -4.859 1.00 0.00 H new ATOM 0 HA MET A 60 -1.598 -1.670 -5.265 1.00 0.00 H new ATOM 0 HB2 MET A 60 -0.299 0.160 -7.314 1.00 0.00 H new ATOM 0 HB3 MET A 60 -0.563 -1.558 -7.537 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.053 -1.005 -6.879 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.614 0.649 -7.257 1.00 0.00 H new ATOM 0 HE1 MET A 60 -1.865 -2.808 -10.001 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.337 -2.877 -8.286 1.00 0.00 H new ATOM 0 HE3 MET A 60 -3.585 -2.916 -9.554 1.00 0.00 H new ATOM 898 N GLU A 61 0.751 -2.606 -5.211 1.00 0.00 N ATOM 899 CA GLU A 61 1.981 -3.291 -4.846 1.00 0.00 C ATOM 900 C GLU A 61 3.219 -2.796 -5.602 1.00 0.00 C ATOM 901 O GLU A 61 4.337 -3.030 -5.148 1.00 0.00 O ATOM 902 CB GLU A 61 1.736 -4.784 -5.106 1.00 0.00 C ATOM 903 CG GLU A 61 1.780 -5.131 -6.610 1.00 0.00 C ATOM 904 CD GLU A 61 1.147 -6.485 -6.916 1.00 0.00 C ATOM 905 OE1 GLU A 61 1.902 -7.482 -6.896 1.00 0.00 O ATOM 906 OE2 GLU A 61 -0.062 -6.537 -7.253 1.00 0.00 O ATOM 0 H GLU A 61 0.066 -3.242 -5.619 1.00 0.00 H new ATOM 0 HA GLU A 61 2.207 -3.086 -3.800 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.487 -5.371 -4.578 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.766 -5.067 -4.698 1.00 0.00 H new ATOM 0 HG2 GLU A 61 1.262 -4.355 -7.174 1.00 0.00 H new ATOM 0 HG3 GLU A 61 2.816 -5.133 -6.949 1.00 0.00 H new ATOM 913 N GLU A 62 3.033 -2.141 -6.747 1.00 0.00 N ATOM 914 CA GLU A 62 4.119 -1.612 -7.568 1.00 0.00 C ATOM 915 C GLU A 62 4.493 -0.184 -7.160 1.00 0.00 C ATOM 916 O GLU A 62 5.509 0.346 -7.602 1.00 0.00 O ATOM 917 CB GLU A 62 3.733 -1.709 -9.050 1.00 0.00 C ATOM 918 CG GLU A 62 2.536 -0.850 -9.487 1.00 0.00 C ATOM 919 CD GLU A 62 2.079 -1.237 -10.897 1.00 0.00 C ATOM 920 OE1 GLU A 62 2.815 -0.967 -11.877 1.00 0.00 O ATOM 921 OE2 GLU A 62 1.044 -1.932 -11.016 1.00 0.00 O ATOM 0 H GLU A 62 2.108 -1.960 -7.136 1.00 0.00 H new ATOM 0 HA GLU A 62 5.012 -2.215 -7.405 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.598 -1.426 -9.650 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.512 -2.751 -9.281 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.713 -0.979 -8.784 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.811 0.204 -9.465 1.00 0.00 H new ATOM 928 N LEU A 63 3.684 0.446 -6.307 1.00 0.00 N ATOM 929 CA LEU A 63 3.890 1.800 -5.811 1.00 0.00 C ATOM 930 C LEU A 63 4.714 1.785 -4.522 1.00 0.00 C ATOM 931 O LEU A 63 4.786 2.822 -3.868 1.00 0.00 O ATOM 932 CB LEU A 63 2.522 2.470 -5.545 1.00 0.00 C ATOM 933 CG LEU A 63 1.598 2.603 -6.769 1.00 0.00 C ATOM 934 CD1 LEU A 63 0.303 3.303 -6.342 1.00 0.00 C ATOM 935 CD2 LEU A 63 2.236 3.397 -7.909 1.00 0.00 C ATOM 0 H LEU A 63 2.841 0.010 -5.933 1.00 0.00 H new ATOM 0 HA LEU A 63 4.436 2.367 -6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.000 1.897 -4.778 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.698 3.465 -5.135 1.00 0.00 H new ATOM 0 HG LEU A 63 1.403 1.597 -7.140 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.358 3.402 -7.203 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.192 2.713 -5.570 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.537 4.292 -5.949 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.539 3.458 -8.745 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.476 4.402 -7.562 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.149 2.898 -8.234 1.00 0.00 H new ATOM 947 N VAL A 64 5.323 0.665 -4.121 1.00 0.00 N ATOM 948 CA VAL A 64 6.086 0.585 -2.878 1.00 0.00 C ATOM 949 C VAL A 64 7.447 -0.088 -3.021 1.00 0.00 C ATOM 950 O VAL A 64 7.648 -0.935 -3.893 1.00 0.00 O ATOM 951 CB VAL A 64 5.214 -0.108 -1.804 1.00 0.00 C ATOM 952 CG1 VAL A 64 4.178 0.884 -1.274 1.00 0.00 C ATOM 953 CG2 VAL A 64 4.481 -1.376 -2.269 1.00 0.00 C ATOM 0 H VAL A 64 5.299 -0.207 -4.649 1.00 0.00 H new ATOM 0 HA VAL A 64 6.322 1.604 -2.572 1.00 0.00 H new ATOM 0 HB VAL A 64 5.914 -0.430 -1.033 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.563 0.398 -0.517 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.687 1.741 -0.832 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.545 1.222 -2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.899 -1.784 -1.442 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.814 -1.129 -3.095 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.209 -2.117 -2.600 1.00 0.00 H new ATOM 963 N ASP A 65 8.379 0.326 -2.155 1.00 0.00 N ATOM 964 CA ASP A 65 9.744 -0.197 -2.089 1.00 0.00 C ATOM 965 C ASP A 65 9.785 -1.367 -1.107 1.00 0.00 C ATOM 966 O ASP A 65 8.835 -1.609 -0.349 1.00 0.00 O ATOM 967 CB ASP A 65 10.734 0.867 -1.567 1.00 0.00 C ATOM 968 CG ASP A 65 12.203 0.509 -1.834 1.00 0.00 C ATOM 969 OD1 ASP A 65 12.481 -0.250 -2.784 1.00 0.00 O ATOM 970 OD2 ASP A 65 13.086 0.962 -1.060 1.00 0.00 O ATOM 0 H ASP A 65 8.198 1.053 -1.463 1.00 0.00 H new ATOM 0 HA ASP A 65 10.029 -0.499 -3.097 1.00 0.00 H new ATOM 0 HB2 ASP A 65 10.509 1.825 -2.037 1.00 0.00 H new ATOM 0 HB3 ASP A 65 10.587 0.995 -0.495 1.00 0.00 H new