USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 489 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 66 SER OG : rot -74:sc= 1.89 USER MOD Set 1.2: A 96 TYR OH : rot 27:sc= 1.11 USER MOD Set 2.1: A 62 TYR OH : rot 165:sc= 0.13 USER MOD Set 2.2: A 86 ASN : amide:sc= 0.425 K(o=0.55,f=-5.7!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -151:sc= -0.158 (180deg=-0.639) USER MOD Single : A 45 TYR OH : rot 159:sc= 0.00311 USER MOD Single : A 56 SER OG : rot 180:sc= -0.656 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -20:sc= 0.38 USER MOD Single : A 63 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.0054) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -177:sc= 1.92 (180deg=1.91) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 HIS : no HD1:sc=-0.00674 X(o=-0.0067,f=-0.067) USER MOD Single : A 82 ASN : amide:sc= -1.19! C(o=-1.2!,f=-9.1!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 THR OG1 : rot 180:sc= 0 USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 98 TYR OH : rot 100:sc= 0 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.450 0.573 -6.847 1.00 62.41 N ATOM 75 CA PHE A 39 -15.804 0.580 -5.530 1.00 70.12 C ATOM 76 C PHE A 39 -14.475 -0.202 -5.549 1.00 21.45 C ATOM 77 O PHE A 39 -14.465 -1.435 -5.569 1.00 12.15 O ATOM 78 CB PHE A 39 -16.755 -0.012 -4.479 1.00 31.22 C ATOM 79 CG PHE A 39 -17.993 0.817 -4.239 1.00 40.21 C ATOM 80 CD1 PHE A 39 -19.068 0.758 -5.112 1.00 43.24 C ATOM 81 CD2 PHE A 39 -18.081 1.653 -3.136 1.00 72.53 C ATOM 82 CE1 PHE A 39 -20.204 1.515 -4.891 1.00 71.32 C ATOM 83 CE2 PHE A 39 -19.212 2.413 -2.910 1.00 15.41 C ATOM 84 CZ PHE A 39 -20.274 2.344 -3.789 1.00 53.22 C ATOM 0 HA PHE A 39 -15.576 1.614 -5.270 1.00 70.12 H new ATOM 0 HB2 PHE A 39 -17.054 -1.011 -4.796 1.00 31.22 H new ATOM 0 HB3 PHE A 39 -16.216 -0.124 -3.538 1.00 31.22 H new ATOM 0 HD1 PHE A 39 -19.018 0.112 -5.976 1.00 43.24 H new ATOM 0 HD2 PHE A 39 -17.254 1.711 -2.444 1.00 72.53 H new ATOM 0 HE1 PHE A 39 -21.035 1.458 -5.579 1.00 71.32 H new ATOM 0 HE2 PHE A 39 -19.265 3.060 -2.047 1.00 15.41 H new ATOM 0 HZ PHE A 39 -21.159 2.938 -3.615 1.00 53.22 H new ATOM 94 N THR A 40 -13.358 0.527 -5.559 1.00 3.01 N ATOM 95 CA THR A 40 -12.018 -0.079 -5.589 1.00 14.13 C ATOM 96 C THR A 40 -11.112 0.525 -4.512 1.00 35.23 C ATOM 97 O THR A 40 -11.389 1.604 -3.980 1.00 54.34 O ATOM 98 CB THR A 40 -11.327 0.123 -6.962 1.00 41.21 C ATOM 99 OG1 THR A 40 -11.115 1.525 -7.211 1.00 32.12 O ATOM 100 CG2 THR A 40 -12.152 -0.475 -8.096 1.00 62.24 C ATOM 0 H THR A 40 -13.352 1.547 -5.547 1.00 3.01 H new ATOM 0 HA THR A 40 -12.162 -1.144 -5.405 1.00 14.13 H new ATOM 0 HB THR A 40 -10.367 -0.393 -6.926 1.00 41.21 H new ATOM 0 HG1 THR A 40 -10.677 1.640 -8.080 1.00 32.12 H new ATOM 0 HG21 THR A 40 -11.638 -0.315 -9.044 1.00 62.24 H new ATOM 0 HG22 THR A 40 -12.280 -1.544 -7.928 1.00 62.24 H new ATOM 0 HG23 THR A 40 -13.129 0.006 -8.128 1.00 62.24 H new ATOM 108 N VAL A 41 -10.024 -0.174 -4.198 1.00 43.23 N ATOM 109 CA VAL A 41 -9.050 0.314 -3.218 1.00 40.41 C ATOM 110 C VAL A 41 -7.652 0.466 -3.836 1.00 1.45 C ATOM 111 O VAL A 41 -6.962 -0.517 -4.111 1.00 34.51 O ATOM 112 CB VAL A 41 -8.974 -0.617 -1.984 1.00 11.32 C ATOM 113 CG1 VAL A 41 -7.894 -0.148 -1.010 1.00 70.22 C ATOM 114 CG2 VAL A 41 -10.334 -0.693 -1.292 1.00 72.12 C ATOM 0 H VAL A 41 -9.792 -1.080 -4.606 1.00 43.23 H new ATOM 0 HA VAL A 41 -9.396 1.296 -2.896 1.00 40.41 H new ATOM 0 HB VAL A 41 -8.703 -1.616 -2.325 1.00 11.32 H new ATOM 0 HG11 VAL A 41 -7.862 -0.819 -0.152 1.00 70.22 H new ATOM 0 HG12 VAL A 41 -6.926 -0.152 -1.511 1.00 70.22 H new ATOM 0 HG13 VAL A 41 -8.123 0.862 -0.672 1.00 70.22 H new ATOM 0 HG21 VAL A 41 -10.265 -1.351 -0.426 1.00 72.12 H new ATOM 0 HG22 VAL A 41 -10.633 0.304 -0.967 1.00 72.12 H new ATOM 0 HG23 VAL A 41 -11.075 -1.086 -1.988 1.00 72.12 H new ATOM 124 N LYS A 42 -7.254 1.708 -4.060 1.00 11.21 N ATOM 125 CA LYS A 42 -5.917 2.026 -4.560 1.00 34.34 C ATOM 126 C LYS A 42 -4.862 1.838 -3.464 1.00 24.43 C ATOM 127 O LYS A 42 -4.958 2.406 -2.386 1.00 73.44 O ATOM 128 CB LYS A 42 -5.906 3.474 -5.081 1.00 72.54 C ATOM 129 CG LYS A 42 -4.518 4.091 -5.273 1.00 51.14 C ATOM 130 CD LYS A 42 -3.625 3.266 -6.194 1.00 43.23 C ATOM 131 CE LYS A 42 -2.751 4.141 -7.087 1.00 32.11 C ATOM 132 NZ LYS A 42 -3.565 4.995 -7.992 1.00 13.54 N ATOM 0 H LYS A 42 -7.843 2.525 -3.902 1.00 11.21 H new ATOM 0 HA LYS A 42 -5.669 1.345 -5.374 1.00 34.34 H new ATOM 0 HB2 LYS A 42 -6.433 3.503 -6.034 1.00 72.54 H new ATOM 0 HB3 LYS A 42 -6.469 4.097 -4.386 1.00 72.54 H new ATOM 0 HG2 LYS A 42 -4.626 5.095 -5.683 1.00 51.14 H new ATOM 0 HG3 LYS A 42 -4.034 4.194 -4.302 1.00 51.14 H new ATOM 0 HD2 LYS A 42 -2.990 2.615 -5.593 1.00 43.23 H new ATOM 0 HD3 LYS A 42 -4.245 2.621 -6.816 1.00 43.23 H new ATOM 0 HE2 LYS A 42 -2.115 4.772 -6.466 1.00 32.11 H new ATOM 0 HE3 LYS A 42 -2.091 3.509 -7.681 1.00 32.11 H new ATOM 0 HZ1 LYS A 42 -3.031 5.184 -8.864 1.00 13.54 H new ATOM 0 HZ2 LYS A 42 -4.451 4.505 -8.228 1.00 13.54 H new ATOM 0 HZ3 LYS A 42 -3.783 5.894 -7.518 1.00 13.54 H new ATOM 146 N VAL A 43 -3.855 1.039 -3.756 1.00 61.23 N ATOM 147 CA VAL A 43 -2.757 0.804 -2.825 1.00 51.00 C ATOM 148 C VAL A 43 -1.469 1.444 -3.351 1.00 2.22 C ATOM 149 O VAL A 43 -0.910 1.008 -4.361 1.00 52.35 O ATOM 150 CB VAL A 43 -2.521 -0.708 -2.590 1.00 41.32 C ATOM 151 CG1 VAL A 43 -1.455 -0.926 -1.517 1.00 20.32 C ATOM 152 CG2 VAL A 43 -3.828 -1.406 -2.212 1.00 22.51 C ATOM 0 H VAL A 43 -3.770 0.535 -4.639 1.00 61.23 H new ATOM 0 HA VAL A 43 -3.033 1.260 -1.874 1.00 51.00 H new ATOM 0 HB VAL A 43 -2.160 -1.148 -3.520 1.00 41.32 H new ATOM 0 HG11 VAL A 43 -1.304 -1.995 -1.366 1.00 20.32 H new ATOM 0 HG12 VAL A 43 -0.519 -0.468 -1.836 1.00 20.32 H new ATOM 0 HG13 VAL A 43 -1.781 -0.471 -0.582 1.00 20.32 H new ATOM 0 HG21 VAL A 43 -3.640 -2.468 -2.051 1.00 22.51 H new ATOM 0 HG22 VAL A 43 -4.225 -0.965 -1.297 1.00 22.51 H new ATOM 0 HG23 VAL A 43 -4.552 -1.284 -3.018 1.00 22.51 H new ATOM 162 N GLU A 44 -1.008 2.478 -2.658 1.00 14.13 N ATOM 163 CA GLU A 44 0.211 3.197 -3.037 1.00 33.21 C ATOM 164 C GLU A 44 1.382 2.821 -2.119 1.00 54.04 C ATOM 165 O GLU A 44 1.216 2.642 -0.910 1.00 73.23 O ATOM 166 CB GLU A 44 -0.028 4.715 -2.987 1.00 41.54 C ATOM 167 CG GLU A 44 -1.219 5.181 -3.823 1.00 11.44 C ATOM 168 CD GLU A 44 -1.378 6.697 -3.859 1.00 4.30 C ATOM 169 OE1 GLU A 44 -1.284 7.338 -2.793 1.00 22.04 O ATOM 170 OE2 GLU A 44 -1.602 7.249 -4.955 1.00 60.44 O ATOM 0 H GLU A 44 -1.463 2.843 -1.821 1.00 14.13 H new ATOM 0 HA GLU A 44 0.468 2.909 -4.056 1.00 33.21 H new ATOM 0 HB2 GLU A 44 -0.184 5.015 -1.951 1.00 41.54 H new ATOM 0 HB3 GLU A 44 0.870 5.226 -3.335 1.00 41.54 H new ATOM 0 HG2 GLU A 44 -1.105 4.811 -4.842 1.00 11.44 H new ATOM 0 HG3 GLU A 44 -2.130 4.737 -3.423 1.00 11.44 H new ATOM 177 N TYR A 45 2.570 2.708 -2.700 1.00 21.24 N ATOM 178 CA TYR A 45 3.758 2.287 -1.956 1.00 51.11 C ATOM 179 C TYR A 45 4.784 3.418 -1.907 1.00 53.50 C ATOM 180 O TYR A 45 5.507 3.666 -2.873 1.00 40.34 O ATOM 181 CB TYR A 45 4.346 1.022 -2.591 1.00 12.20 C ATOM 182 CG TYR A 45 3.365 -0.137 -2.601 1.00 10.31 C ATOM 183 CD1 TYR A 45 2.421 -0.265 -3.616 1.00 14.53 C ATOM 184 CD2 TYR A 45 3.370 -1.092 -1.589 1.00 34.31 C ATOM 185 CE1 TYR A 45 1.514 -1.305 -3.620 1.00 31.42 C ATOM 186 CE2 TYR A 45 2.467 -2.137 -1.589 1.00 22.10 C ATOM 187 CZ TYR A 45 1.541 -2.238 -2.606 1.00 10.31 C ATOM 188 OH TYR A 45 0.641 -3.279 -2.611 1.00 33.24 O ATOM 0 H TYR A 45 2.740 2.902 -3.687 1.00 21.24 H new ATOM 0 HA TYR A 45 3.477 2.053 -0.929 1.00 51.11 H new ATOM 0 HB2 TYR A 45 4.653 1.242 -3.613 1.00 12.20 H new ATOM 0 HB3 TYR A 45 5.243 0.729 -2.045 1.00 12.20 H new ATOM 0 HD1 TYR A 45 2.398 0.462 -4.414 1.00 14.53 H new ATOM 0 HD2 TYR A 45 4.092 -1.015 -0.790 1.00 34.31 H new ATOM 0 HE1 TYR A 45 0.786 -1.387 -4.414 1.00 31.42 H new ATOM 0 HE2 TYR A 45 2.486 -2.871 -0.797 1.00 22.10 H new ATOM 0 HH TYR A 45 0.983 -4.010 -2.055 1.00 33.24 H new ATOM 198 N VAL A 46 4.843 4.099 -0.770 1.00 45.51 N ATOM 199 CA VAL A 46 5.604 5.341 -0.648 1.00 54.22 C ATOM 200 C VAL A 46 6.705 5.237 0.415 1.00 31.44 C ATOM 201 O VAL A 46 6.701 4.329 1.246 1.00 2.22 O ATOM 202 CB VAL A 46 4.660 6.530 -0.313 1.00 35.42 C ATOM 203 CG1 VAL A 46 3.582 6.703 -1.392 1.00 73.33 C ATOM 204 CG2 VAL A 46 4.020 6.348 1.059 1.00 4.43 C ATOM 0 H VAL A 46 4.371 3.812 0.087 1.00 45.51 H new ATOM 0 HA VAL A 46 6.083 5.519 -1.611 1.00 54.22 H new ATOM 0 HB VAL A 46 5.265 7.436 -0.291 1.00 35.42 H new ATOM 0 HG11 VAL A 46 2.937 7.542 -1.131 1.00 73.33 H new ATOM 0 HG12 VAL A 46 4.057 6.897 -2.354 1.00 73.33 H new ATOM 0 HG13 VAL A 46 2.985 5.793 -1.459 1.00 73.33 H new ATOM 0 HG21 VAL A 46 3.364 7.193 1.270 1.00 4.43 H new ATOM 0 HG22 VAL A 46 3.439 5.426 1.070 1.00 4.43 H new ATOM 0 HG23 VAL A 46 4.799 6.295 1.820 1.00 4.43 H new ATOM 214 N ASP A 47 7.657 6.160 0.373 1.00 21.30 N ATOM 215 CA ASP A 47 8.753 6.175 1.338 1.00 22.35 C ATOM 216 C ASP A 47 8.345 6.909 2.629 1.00 33.14 C ATOM 217 O ASP A 47 7.173 7.242 2.827 1.00 2.14 O ATOM 218 CB ASP A 47 10.007 6.812 0.714 1.00 71.22 C ATOM 219 CG ASP A 47 9.869 8.300 0.415 1.00 31.20 C ATOM 220 OD1 ASP A 47 8.760 8.852 0.537 1.00 15.10 O ATOM 221 OD2 ASP A 47 10.894 8.930 0.082 1.00 15.43 O ATOM 0 H ASP A 47 7.694 6.909 -0.318 1.00 21.30 H new ATOM 0 HA ASP A 47 8.988 5.145 1.605 1.00 22.35 H new ATOM 0 HB2 ASP A 47 10.850 6.665 1.390 1.00 71.22 H new ATOM 0 HB3 ASP A 47 10.245 6.287 -0.211 1.00 71.22 H new ATOM 226 N ALA A 48 9.312 7.166 3.503 1.00 63.25 N ATOM 227 CA ALA A 48 9.041 7.827 4.782 1.00 22.11 C ATOM 228 C ALA A 48 8.545 9.278 4.620 1.00 14.53 C ATOM 229 O ALA A 48 8.031 9.869 5.572 1.00 40.54 O ATOM 230 CB ALA A 48 10.284 7.791 5.658 1.00 11.13 C ATOM 0 H ALA A 48 10.292 6.928 3.352 1.00 63.25 H new ATOM 0 HA ALA A 48 8.233 7.273 5.260 1.00 22.11 H new ATOM 0 HB1 ALA A 48 10.075 8.284 6.607 1.00 11.13 H new ATOM 0 HB2 ALA A 48 10.569 6.755 5.843 1.00 11.13 H new ATOM 0 HB3 ALA A 48 11.100 8.308 5.153 1.00 11.13 H new ATOM 236 N ASP A 49 8.686 9.843 3.421 1.00 31.55 N ATOM 237 CA ASP A 49 8.268 11.228 3.160 1.00 51.21 C ATOM 238 C ASP A 49 6.979 11.294 2.321 1.00 63.50 C ATOM 239 O ASP A 49 6.554 12.375 1.892 1.00 75.00 O ATOM 240 CB ASP A 49 9.404 11.989 2.470 1.00 71.54 C ATOM 241 CG ASP A 49 10.593 12.186 3.396 1.00 12.21 C ATOM 242 OD1 ASP A 49 11.451 11.282 3.483 1.00 65.21 O ATOM 243 OD2 ASP A 49 10.667 13.244 4.055 1.00 62.25 O ATOM 0 H ASP A 49 9.086 9.366 2.613 1.00 31.55 H new ATOM 0 HA ASP A 49 8.047 11.699 4.118 1.00 51.21 H new ATOM 0 HB2 ASP A 49 9.721 11.442 1.582 1.00 71.54 H new ATOM 0 HB3 ASP A 49 9.040 12.960 2.134 1.00 71.54 H new ATOM 248 N GLY A 50 6.355 10.140 2.095 1.00 24.11 N ATOM 249 CA GLY A 50 5.077 10.094 1.390 1.00 11.12 C ATOM 250 C GLY A 50 5.210 10.103 -0.130 1.00 12.44 C ATOM 251 O GLY A 50 4.235 10.345 -0.845 1.00 53.25 O ATOM 0 H GLY A 50 6.711 9.230 2.388 1.00 24.11 H new ATOM 0 HA2 GLY A 50 4.538 9.196 1.693 1.00 11.12 H new ATOM 0 HA3 GLY A 50 4.473 10.947 1.697 1.00 11.12 H new ATOM 255 N ALA A 51 6.410 9.833 -0.622 1.00 30.22 N ATOM 256 CA ALA A 51 6.662 9.769 -2.066 1.00 74.12 C ATOM 257 C ALA A 51 6.731 8.315 -2.543 1.00 31.32 C ATOM 258 O ALA A 51 7.583 7.546 -2.092 1.00 44.04 O ATOM 259 CB ALA A 51 7.952 10.503 -2.407 1.00 12.41 C ATOM 0 H ALA A 51 7.232 9.653 -0.045 1.00 30.22 H new ATOM 0 HA ALA A 51 5.834 10.256 -2.582 1.00 74.12 H new ATOM 0 HB1 ALA A 51 8.128 10.449 -3.481 1.00 12.41 H new ATOM 0 HB2 ALA A 51 7.867 11.547 -2.106 1.00 12.41 H new ATOM 0 HB3 ALA A 51 8.785 10.039 -1.879 1.00 12.41 H new ATOM 265 N GLU A 52 5.828 7.933 -3.445 1.00 65.35 N ATOM 266 CA GLU A 52 5.763 6.546 -3.915 1.00 14.12 C ATOM 267 C GLU A 52 7.053 6.133 -4.626 1.00 14.14 C ATOM 268 O GLU A 52 7.350 6.556 -5.744 1.00 70.40 O ATOM 269 CB GLU A 52 4.539 6.317 -4.815 1.00 73.34 C ATOM 270 CG GLU A 52 4.554 7.161 -6.064 1.00 43.20 C ATOM 271 CD GLU A 52 3.333 6.969 -6.945 1.00 71.42 C ATOM 272 OE1 GLU A 52 2.279 7.573 -6.659 1.00 4.05 O ATOM 273 OE2 GLU A 52 3.429 6.229 -7.945 1.00 64.03 O ATOM 0 H GLU A 52 5.137 8.556 -3.863 1.00 65.35 H new ATOM 0 HA GLU A 52 5.653 5.911 -3.036 1.00 14.12 H new ATOM 0 HB2 GLU A 52 4.494 5.265 -5.096 1.00 73.34 H new ATOM 0 HB3 GLU A 52 3.634 6.534 -4.248 1.00 73.34 H new ATOM 0 HG2 GLU A 52 4.626 8.211 -5.781 1.00 43.20 H new ATOM 0 HG3 GLU A 52 5.448 6.925 -6.641 1.00 43.20 H new ATOM 280 N ILE A 53 7.832 5.312 -3.949 1.00 62.53 N ATOM 281 CA ILE A 53 9.072 4.789 -4.504 1.00 14.01 C ATOM 282 C ILE A 53 8.840 3.422 -5.163 1.00 41.03 C ATOM 283 O ILE A 53 9.776 2.641 -5.352 1.00 34.40 O ATOM 284 CB ILE A 53 10.177 4.707 -3.411 1.00 64.42 C ATOM 285 CG1 ILE A 53 9.623 4.135 -2.085 1.00 23.14 C ATOM 286 CG2 ILE A 53 10.794 6.089 -3.178 1.00 3.05 C ATOM 287 CD1 ILE A 53 9.451 2.631 -2.059 1.00 35.23 C ATOM 0 H ILE A 53 7.628 4.988 -3.004 1.00 62.53 H new ATOM 0 HA ILE A 53 9.417 5.477 -5.275 1.00 14.01 H new ATOM 0 HB ILE A 53 10.950 4.027 -3.768 1.00 64.42 H new ATOM 0 HG12 ILE A 53 10.293 4.423 -1.275 1.00 23.14 H new ATOM 0 HG13 ILE A 53 8.658 4.599 -1.881 1.00 23.14 H new ATOM 0 HG21 ILE A 53 11.566 6.018 -2.411 1.00 3.05 H new ATOM 0 HG22 ILE A 53 11.237 6.451 -4.106 1.00 3.05 H new ATOM 0 HG23 ILE A 53 10.020 6.783 -2.851 1.00 3.05 H new ATOM 0 HD11 ILE A 53 9.058 2.326 -1.089 1.00 35.23 H new ATOM 0 HD12 ILE A 53 8.756 2.331 -2.843 1.00 35.23 H new ATOM 0 HD13 ILE A 53 10.415 2.152 -2.227 1.00 35.23 H new ATOM 299 N ALA A 54 7.586 3.163 -5.541 1.00 4.30 N ATOM 300 CA ALA A 54 7.206 1.886 -6.157 1.00 24.34 C ATOM 301 C ALA A 54 5.868 1.994 -6.908 1.00 73.01 C ATOM 302 O ALA A 54 5.006 2.795 -6.537 1.00 3.14 O ATOM 303 CB ALA A 54 7.116 0.798 -5.094 1.00 64.55 C ATOM 0 H ALA A 54 6.814 3.821 -5.432 1.00 4.30 H new ATOM 0 HA ALA A 54 7.978 1.626 -6.881 1.00 24.34 H new ATOM 0 HB1 ALA A 54 6.833 -0.145 -5.562 1.00 64.55 H new ATOM 0 HB2 ALA A 54 8.084 0.685 -4.606 1.00 64.55 H new ATOM 0 HB3 ALA A 54 6.366 1.074 -4.353 1.00 64.55 H new ATOM 309 N PRO A 55 5.681 1.194 -7.979 1.00 53.43 N ATOM 310 CA PRO A 55 4.415 1.160 -8.733 1.00 70.52 C ATOM 311 C PRO A 55 3.206 0.814 -7.855 1.00 43.22 C ATOM 312 O PRO A 55 3.179 -0.220 -7.176 1.00 54.11 O ATOM 313 CB PRO A 55 4.646 0.074 -9.785 1.00 53.44 C ATOM 314 CG PRO A 55 6.125 0.008 -9.931 1.00 52.02 C ATOM 315 CD PRO A 55 6.685 0.285 -8.561 1.00 3.14 C ATOM 0 HA PRO A 55 4.178 2.136 -9.157 1.00 70.52 H new ATOM 0 HB2 PRO A 55 4.235 -0.883 -9.464 1.00 53.44 H new ATOM 0 HB3 PRO A 55 4.164 0.327 -10.730 1.00 53.44 H new ATOM 0 HG2 PRO A 55 6.439 -0.972 -10.291 1.00 52.02 H new ATOM 0 HG3 PRO A 55 6.480 0.742 -10.654 1.00 52.02 H new ATOM 0 HD2 PRO A 55 6.793 -0.628 -7.975 1.00 3.14 H new ATOM 0 HD3 PRO A 55 7.670 0.749 -8.612 1.00 3.14 H new ATOM 323 N SER A 56 2.209 1.681 -7.901 1.00 62.10 N ATOM 324 CA SER A 56 1.019 1.567 -7.055 1.00 4.22 C ATOM 325 C SER A 56 -0.105 0.775 -7.741 1.00 64.43 C ATOM 326 O SER A 56 -0.360 0.938 -8.936 1.00 1.13 O ATOM 327 CB SER A 56 0.519 2.966 -6.691 1.00 43.11 C ATOM 328 OG SER A 56 1.491 3.685 -5.945 1.00 24.32 O ATOM 0 H SER A 56 2.196 2.488 -8.525 1.00 62.10 H new ATOM 0 HA SER A 56 1.300 1.021 -6.155 1.00 4.22 H new ATOM 0 HB2 SER A 56 0.276 3.516 -7.600 1.00 43.11 H new ATOM 0 HB3 SER A 56 -0.401 2.886 -6.112 1.00 43.11 H new ATOM 0 HG SER A 56 1.144 4.576 -5.728 1.00 24.32 H new ATOM 334 N ASP A 57 -0.790 -0.064 -6.969 1.00 60.41 N ATOM 335 CA ASP A 57 -1.835 -0.956 -7.497 1.00 72.43 C ATOM 336 C ASP A 57 -3.252 -0.472 -7.162 1.00 31.34 C ATOM 337 O ASP A 57 -3.442 0.397 -6.325 1.00 5.31 O ATOM 338 CB ASP A 57 -1.648 -2.362 -6.933 1.00 31.21 C ATOM 339 CG ASP A 57 -0.398 -3.042 -7.471 1.00 1.11 C ATOM 340 OD1 ASP A 57 -0.426 -3.512 -8.626 1.00 60.12 O ATOM 341 OD2 ASP A 57 0.615 -3.109 -6.743 1.00 5.12 O ATOM 0 H ASP A 57 -0.642 -0.150 -5.963 1.00 60.41 H new ATOM 0 HA ASP A 57 -1.731 -0.956 -8.582 1.00 72.43 H new ATOM 0 HB2 ASP A 57 -1.590 -2.310 -5.846 1.00 31.21 H new ATOM 0 HB3 ASP A 57 -2.521 -2.967 -7.177 1.00 31.21 H new ATOM 346 N THR A 58 -4.245 -1.054 -7.830 1.00 24.32 N ATOM 347 CA THR A 58 -5.656 -0.777 -7.526 1.00 40.13 C ATOM 348 C THR A 58 -6.436 -2.083 -7.321 1.00 61.33 C ATOM 349 O THR A 58 -6.741 -2.793 -8.279 1.00 1.35 O ATOM 350 CB THR A 58 -6.330 0.053 -8.650 1.00 74.22 C ATOM 351 OG1 THR A 58 -5.662 1.316 -8.796 1.00 71.12 O ATOM 352 CG2 THR A 58 -7.810 0.294 -8.351 1.00 13.12 C ATOM 0 H THR A 58 -4.103 -1.722 -8.587 1.00 24.32 H new ATOM 0 HA THR A 58 -5.676 -0.195 -6.605 1.00 40.13 H new ATOM 0 HB THR A 58 -6.253 -0.515 -9.577 1.00 74.22 H new ATOM 0 HG1 THR A 58 -6.092 1.833 -9.509 1.00 71.12 H new ATOM 0 HG21 THR A 58 -8.254 0.878 -9.157 1.00 13.12 H new ATOM 0 HG22 THR A 58 -8.325 -0.663 -8.270 1.00 13.12 H new ATOM 0 HG23 THR A 58 -7.907 0.839 -7.412 1.00 13.12 H new ATOM 360 N LEU A 59 -6.743 -2.405 -6.063 1.00 41.41 N ATOM 361 CA LEU A 59 -7.456 -3.645 -5.727 1.00 44.54 C ATOM 362 C LEU A 59 -8.944 -3.572 -6.109 1.00 23.53 C ATOM 363 O LEU A 59 -9.640 -2.615 -5.770 1.00 42.14 O ATOM 364 CB LEU A 59 -7.317 -3.951 -4.228 1.00 32.33 C ATOM 365 CG LEU A 59 -5.884 -4.224 -3.746 1.00 14.23 C ATOM 366 CD1 LEU A 59 -5.861 -4.461 -2.240 1.00 73.01 C ATOM 367 CD2 LEU A 59 -5.271 -5.411 -4.487 1.00 32.21 C ATOM 0 H LEU A 59 -6.510 -1.825 -5.257 1.00 41.41 H new ATOM 0 HA LEU A 59 -7.001 -4.449 -6.306 1.00 44.54 H new ATOM 0 HB2 LEU A 59 -7.719 -3.110 -3.663 1.00 32.33 H new ATOM 0 HB3 LEU A 59 -7.934 -4.818 -3.992 1.00 32.33 H new ATOM 0 HG LEU A 59 -5.281 -3.343 -3.967 1.00 14.23 H new ATOM 0 HD11 LEU A 59 -4.838 -4.653 -1.917 1.00 73.01 H new ATOM 0 HD12 LEU A 59 -6.244 -3.579 -1.727 1.00 73.01 H new ATOM 0 HD13 LEU A 59 -6.485 -5.321 -1.997 1.00 73.01 H new ATOM 0 HD21 LEU A 59 -4.257 -5.581 -4.126 1.00 32.21 H new ATOM 0 HD22 LEU A 59 -5.874 -6.302 -4.309 1.00 32.21 H new ATOM 0 HD23 LEU A 59 -5.244 -5.198 -5.556 1.00 32.21 H new ATOM 379 N THR A 60 -9.416 -4.594 -6.822 1.00 43.14 N ATOM 380 CA THR A 60 -10.833 -4.682 -7.224 1.00 43.31 C ATOM 381 C THR A 60 -11.610 -5.698 -6.367 1.00 10.33 C ATOM 382 O THR A 60 -12.844 -5.735 -6.387 1.00 43.01 O ATOM 383 CB THR A 60 -10.972 -5.070 -8.717 1.00 62.24 C ATOM 384 OG1 THR A 60 -12.361 -5.152 -9.084 1.00 31.53 O ATOM 385 CG2 THR A 60 -10.284 -6.403 -9.008 1.00 24.44 C ATOM 0 H THR A 60 -8.843 -5.377 -7.137 1.00 43.14 H new ATOM 0 HA THR A 60 -11.259 -3.691 -7.067 1.00 43.31 H new ATOM 0 HB THR A 60 -10.486 -4.295 -9.309 1.00 62.24 H new ATOM 0 HG1 THR A 60 -12.907 -5.257 -8.277 1.00 31.53 H new ATOM 0 HG21 THR A 60 -10.399 -6.649 -10.064 1.00 24.44 H new ATOM 0 HG22 THR A 60 -9.224 -6.326 -8.766 1.00 24.44 H new ATOM 0 HG23 THR A 60 -10.738 -7.187 -8.402 1.00 24.44 H new ATOM 393 N ASP A 61 -10.876 -6.519 -5.622 1.00 73.33 N ATOM 394 CA ASP A 61 -11.465 -7.533 -4.740 1.00 14.40 C ATOM 395 C ASP A 61 -12.265 -6.892 -3.594 1.00 21.53 C ATOM 396 O ASP A 61 -11.793 -5.947 -2.963 1.00 25.30 O ATOM 397 CB ASP A 61 -10.344 -8.401 -4.162 1.00 23.01 C ATOM 398 CG ASP A 61 -9.541 -9.105 -5.243 1.00 13.42 C ATOM 399 OD1 ASP A 61 -8.656 -8.463 -5.847 1.00 63.43 O ATOM 400 OD2 ASP A 61 -9.796 -10.302 -5.499 1.00 41.42 O ATOM 0 H ASP A 61 -9.856 -6.504 -5.609 1.00 73.33 H new ATOM 0 HA ASP A 61 -12.154 -8.141 -5.326 1.00 14.40 H new ATOM 0 HB2 ASP A 61 -9.677 -7.779 -3.565 1.00 23.01 H new ATOM 0 HB3 ASP A 61 -10.773 -9.144 -3.490 1.00 23.01 H new ATOM 405 N TYR A 62 -13.469 -7.411 -3.322 1.00 12.41 N ATOM 406 CA TYR A 62 -14.305 -6.892 -2.228 1.00 12.33 C ATOM 407 C TYR A 62 -13.532 -6.874 -0.903 1.00 1.34 C ATOM 408 O TYR A 62 -13.536 -5.880 -0.181 1.00 21.12 O ATOM 409 CB TYR A 62 -15.594 -7.713 -2.072 1.00 72.45 C ATOM 410 CG TYR A 62 -16.455 -7.261 -0.904 1.00 53.34 C ATOM 411 CD1 TYR A 62 -17.177 -6.070 -0.965 1.00 32.24 C ATOM 412 CD2 TYR A 62 -16.535 -8.016 0.264 1.00 24.11 C ATOM 413 CE1 TYR A 62 -17.947 -5.648 0.101 1.00 21.11 C ATOM 414 CE2 TYR A 62 -17.306 -7.601 1.330 1.00 74.42 C ATOM 415 CZ TYR A 62 -18.009 -6.416 1.246 1.00 23.53 C ATOM 416 OH TYR A 62 -18.770 -5.994 2.313 1.00 21.11 O ATOM 0 H TYR A 62 -13.886 -8.185 -3.840 1.00 12.41 H new ATOM 0 HA TYR A 62 -14.577 -5.869 -2.487 1.00 12.33 H new ATOM 0 HB2 TYR A 62 -16.175 -7.643 -2.992 1.00 72.45 H new ATOM 0 HB3 TYR A 62 -15.334 -8.763 -1.938 1.00 72.45 H new ATOM 0 HD1 TYR A 62 -17.133 -5.468 -1.860 1.00 32.24 H new ATOM 0 HD2 TYR A 62 -15.984 -8.942 0.336 1.00 24.11 H new ATOM 0 HE1 TYR A 62 -18.498 -4.721 0.039 1.00 21.11 H new ATOM 0 HE2 TYR A 62 -17.359 -8.201 2.227 1.00 74.42 H new ATOM 0 HH TYR A 62 -18.899 -6.738 2.937 1.00 21.11 H new ATOM 426 N HIS A 63 -12.883 -7.981 -0.572 1.00 64.23 N ATOM 427 CA HIS A 63 -11.960 -7.999 0.557 1.00 51.00 C ATOM 428 C HIS A 63 -10.572 -7.527 0.120 1.00 75.23 C ATOM 429 O HIS A 63 -9.744 -8.325 -0.329 1.00 3.22 O ATOM 430 CB HIS A 63 -11.876 -9.394 1.189 1.00 35.02 C ATOM 431 CG HIS A 63 -12.974 -9.684 2.160 1.00 41.11 C ATOM 432 ND1 HIS A 63 -13.632 -10.892 2.218 1.00 33.24 N ATOM 433 CD2 HIS A 63 -13.505 -8.922 3.143 1.00 53.42 C ATOM 434 CE1 HIS A 63 -14.514 -10.861 3.194 1.00 22.30 C ATOM 435 NE2 HIS A 63 -14.459 -9.680 3.772 1.00 13.32 N ATOM 0 H HIS A 63 -12.976 -8.871 -1.062 1.00 64.23 H new ATOM 0 HA HIS A 63 -12.344 -7.313 1.312 1.00 51.00 H new ATOM 0 HB2 HIS A 63 -11.897 -10.143 0.397 1.00 35.02 H new ATOM 0 HB3 HIS A 63 -10.918 -9.495 1.698 1.00 35.02 H new ATOM 0 HD2 HIS A 63 -13.229 -7.907 3.387 1.00 53.42 H new ATOM 0 HE1 HIS A 63 -15.173 -11.670 3.474 1.00 22.30 H new ATOM 0 HE2 HIS A 63 -15.033 -9.378 4.559 1.00 13.32 H new ATOM 444 N TYR A 64 -10.322 -6.225 0.229 1.00 5.31 N ATOM 445 CA TYR A 64 -9.033 -5.670 -0.166 1.00 44.24 C ATOM 446 C TYR A 64 -7.945 -6.053 0.845 1.00 12.52 C ATOM 447 O TYR A 64 -7.696 -5.353 1.823 1.00 33.21 O ATOM 448 CB TYR A 64 -9.108 -4.140 -0.360 1.00 32.44 C ATOM 449 CG TYR A 64 -9.512 -3.333 0.872 1.00 71.11 C ATOM 450 CD1 TYR A 64 -10.846 -3.219 1.252 1.00 32.44 C ATOM 451 CD2 TYR A 64 -8.560 -2.665 1.640 1.00 74.31 C ATOM 452 CE1 TYR A 64 -11.213 -2.472 2.357 1.00 23.02 C ATOM 453 CE2 TYR A 64 -8.924 -1.916 2.744 1.00 44.33 C ATOM 454 CZ TYR A 64 -10.252 -1.825 3.097 1.00 15.13 C ATOM 455 OH TYR A 64 -10.624 -1.076 4.195 1.00 54.41 O ATOM 0 H TYR A 64 -10.989 -5.540 0.585 1.00 5.31 H new ATOM 0 HA TYR A 64 -8.765 -6.102 -1.130 1.00 44.24 H new ATOM 0 HB2 TYR A 64 -8.134 -3.787 -0.699 1.00 32.44 H new ATOM 0 HB3 TYR A 64 -9.819 -3.928 -1.159 1.00 32.44 H new ATOM 0 HD1 TYR A 64 -11.607 -3.722 0.675 1.00 32.44 H new ATOM 0 HD2 TYR A 64 -7.517 -2.734 1.367 1.00 74.31 H new ATOM 0 HE1 TYR A 64 -12.253 -2.397 2.638 1.00 23.02 H new ATOM 0 HE2 TYR A 64 -8.171 -1.405 3.326 1.00 44.33 H new ATOM 0 HH TYR A 64 -9.827 -0.685 4.609 1.00 54.41 H new ATOM 465 N VAL A 65 -7.329 -7.205 0.628 1.00 52.15 N ATOM 466 CA VAL A 65 -6.237 -7.658 1.479 1.00 22.54 C ATOM 467 C VAL A 65 -4.903 -7.494 0.738 1.00 11.24 C ATOM 468 O VAL A 65 -4.591 -8.241 -0.193 1.00 74.34 O ATOM 469 CB VAL A 65 -6.444 -9.135 1.901 1.00 33.41 C ATOM 470 CG1 VAL A 65 -5.358 -9.578 2.877 1.00 23.01 C ATOM 471 CG2 VAL A 65 -7.842 -9.334 2.505 1.00 41.24 C ATOM 0 H VAL A 65 -7.566 -7.844 -0.131 1.00 52.15 H new ATOM 0 HA VAL A 65 -6.221 -7.049 2.383 1.00 22.54 H new ATOM 0 HB VAL A 65 -6.368 -9.759 1.011 1.00 33.41 H new ATOM 0 HG11 VAL A 65 -5.524 -10.618 3.159 1.00 23.01 H new ATOM 0 HG12 VAL A 65 -4.381 -9.482 2.403 1.00 23.01 H new ATOM 0 HG13 VAL A 65 -5.392 -8.951 3.768 1.00 23.01 H new ATOM 0 HG21 VAL A 65 -7.968 -10.377 2.795 1.00 41.24 H new ATOM 0 HG22 VAL A 65 -7.953 -8.697 3.383 1.00 41.24 H new ATOM 0 HG23 VAL A 65 -8.599 -9.069 1.766 1.00 41.24 H new ATOM 481 N SER A 66 -4.110 -6.520 1.168 1.00 44.15 N ATOM 482 CA SER A 66 -2.889 -6.132 0.447 1.00 13.44 C ATOM 483 C SER A 66 -1.629 -6.744 1.065 1.00 51.34 C ATOM 484 O SER A 66 -1.640 -7.210 2.209 1.00 64.24 O ATOM 485 CB SER A 66 -2.763 -4.601 0.407 1.00 35.11 C ATOM 486 OG SER A 66 -2.776 -4.050 1.714 1.00 52.40 O ATOM 0 H SER A 66 -4.286 -5.979 2.015 1.00 44.15 H new ATOM 0 HA SER A 66 -2.976 -6.521 -0.568 1.00 13.44 H new ATOM 0 HB2 SER A 66 -1.838 -4.323 -0.098 1.00 35.11 H new ATOM 0 HB3 SER A 66 -3.583 -4.181 -0.175 1.00 35.11 H new ATOM 0 HG SER A 66 -3.687 -4.083 2.074 1.00 52.40 H new ATOM 492 N THR A 67 -0.541 -6.732 0.296 1.00 32.31 N ATOM 493 CA THR A 67 0.744 -7.306 0.725 1.00 50.30 C ATOM 494 C THR A 67 1.911 -6.354 0.418 1.00 2.05 C ATOM 495 O THR A 67 1.881 -5.631 -0.580 1.00 64.13 O ATOM 496 CB THR A 67 1.025 -8.661 0.023 1.00 55.11 C ATOM 497 OG1 THR A 67 1.019 -8.495 -1.405 1.00 55.10 O ATOM 498 CG2 THR A 67 -0.004 -9.715 0.419 1.00 42.45 C ATOM 0 H THR A 67 -0.520 -6.327 -0.640 1.00 32.31 H new ATOM 0 HA THR A 67 0.668 -7.461 1.801 1.00 50.30 H new ATOM 0 HB THR A 67 2.009 -9.002 0.345 1.00 55.11 H new ATOM 0 HG1 THR A 67 1.199 -9.357 -1.835 1.00 55.10 H new ATOM 0 HG21 THR A 67 0.221 -10.652 -0.090 1.00 42.45 H new ATOM 0 HG22 THR A 67 0.030 -9.870 1.497 1.00 42.45 H new ATOM 0 HG23 THR A 67 -1.000 -9.377 0.133 1.00 42.45 H new ATOM 506 N PRO A 68 2.953 -6.332 1.276 1.00 61.32 N ATOM 507 CA PRO A 68 4.148 -5.507 1.039 1.00 42.01 C ATOM 508 C PRO A 68 4.967 -5.987 -0.174 1.00 2.32 C ATOM 509 O PRO A 68 5.615 -7.037 -0.129 1.00 32.12 O ATOM 510 CB PRO A 68 4.953 -5.654 2.340 1.00 45.21 C ATOM 511 CG PRO A 68 4.486 -6.939 2.944 1.00 42.22 C ATOM 512 CD PRO A 68 3.044 -7.092 2.540 1.00 21.54 C ATOM 0 HA PRO A 68 3.889 -4.475 0.804 1.00 42.01 H new ATOM 0 HB2 PRO A 68 6.024 -5.679 2.140 1.00 45.21 H new ATOM 0 HB3 PRO A 68 4.773 -4.815 3.012 1.00 45.21 H new ATOM 0 HG2 PRO A 68 5.082 -7.778 2.585 1.00 42.22 H new ATOM 0 HG3 PRO A 68 4.586 -6.918 4.029 1.00 42.22 H new ATOM 0 HD2 PRO A 68 2.777 -8.139 2.398 1.00 21.54 H new ATOM 0 HD3 PRO A 68 2.371 -6.691 3.298 1.00 21.54 H new ATOM 520 N LYS A 69 4.923 -5.214 -1.257 1.00 34.10 N ATOM 521 CA LYS A 69 5.639 -5.555 -2.497 1.00 31.45 C ATOM 522 C LYS A 69 7.150 -5.504 -2.332 1.00 64.43 C ATOM 523 O LYS A 69 7.702 -4.667 -1.616 1.00 53.23 O ATOM 524 CB LYS A 69 5.209 -4.621 -3.633 1.00 62.51 C ATOM 525 CG LYS A 69 3.734 -4.740 -3.997 1.00 55.25 C ATOM 526 CD LYS A 69 3.307 -3.699 -5.033 1.00 23.31 C ATOM 527 CE LYS A 69 3.906 -3.952 -6.410 1.00 11.24 C ATOM 528 NZ LYS A 69 3.362 -3.004 -7.423 1.00 31.52 N ATOM 0 H LYS A 69 4.397 -4.341 -1.306 1.00 34.10 H new ATOM 0 HA LYS A 69 5.373 -6.583 -2.743 1.00 31.45 H new ATOM 0 HB2 LYS A 69 5.421 -3.591 -3.345 1.00 62.51 H new ATOM 0 HB3 LYS A 69 5.811 -4.836 -4.516 1.00 62.51 H new ATOM 0 HG2 LYS A 69 3.537 -5.739 -4.386 1.00 55.25 H new ATOM 0 HG3 LYS A 69 3.129 -4.624 -3.098 1.00 55.25 H new ATOM 0 HD2 LYS A 69 2.220 -3.696 -5.110 1.00 23.31 H new ATOM 0 HD3 LYS A 69 3.605 -2.708 -4.689 1.00 23.31 H new ATOM 0 HE2 LYS A 69 4.990 -3.851 -6.361 1.00 11.24 H new ATOM 0 HE3 LYS A 69 3.695 -4.976 -6.718 1.00 11.24 H new ATOM 0 HZ1 LYS A 69 3.751 -3.235 -8.359 1.00 31.52 H new ATOM 0 HZ2 LYS A 69 2.325 -3.082 -7.450 1.00 31.52 H new ATOM 0 HZ3 LYS A 69 3.629 -2.032 -7.168 1.00 31.52 H new ATOM 542 N ASP A 70 7.802 -6.419 -3.020 1.00 32.42 N ATOM 543 CA ASP A 70 9.239 -6.542 -2.973 1.00 41.22 C ATOM 544 C ASP A 70 9.926 -5.443 -3.809 1.00 14.34 C ATOM 545 O ASP A 70 10.162 -5.595 -5.008 1.00 55.24 O ATOM 546 CB ASP A 70 9.627 -7.943 -3.444 1.00 71.50 C ATOM 547 CG ASP A 70 9.117 -8.269 -4.842 1.00 3.35 C ATOM 548 OD1 ASP A 70 7.903 -8.534 -4.991 1.00 4.53 O ATOM 549 OD2 ASP A 70 9.924 -8.280 -5.793 1.00 34.11 O ATOM 0 H ASP A 70 7.346 -7.099 -3.628 1.00 32.42 H new ATOM 0 HA ASP A 70 9.583 -6.404 -1.948 1.00 41.22 H new ATOM 0 HB2 ASP A 70 10.713 -8.036 -3.430 1.00 71.50 H new ATOM 0 HB3 ASP A 70 9.234 -8.677 -2.741 1.00 71.50 H new ATOM 554 N ILE A 71 10.213 -4.318 -3.166 1.00 32.54 N ATOM 555 CA ILE A 71 10.852 -3.184 -3.834 1.00 41.10 C ATOM 556 C ILE A 71 12.385 -3.306 -3.788 1.00 62.53 C ATOM 557 O ILE A 71 12.985 -3.256 -2.710 1.00 63.51 O ATOM 558 CB ILE A 71 10.420 -1.851 -3.177 1.00 65.15 C ATOM 559 CG1 ILE A 71 8.886 -1.796 -3.064 1.00 72.11 C ATOM 560 CG2 ILE A 71 10.952 -0.655 -3.973 1.00 42.01 C ATOM 561 CD1 ILE A 71 8.368 -0.592 -2.309 1.00 11.15 C ATOM 0 H ILE A 71 10.013 -4.163 -2.178 1.00 32.54 H new ATOM 0 HA ILE A 71 10.531 -3.192 -4.876 1.00 41.10 H new ATOM 0 HB ILE A 71 10.846 -1.799 -2.175 1.00 65.15 H new ATOM 0 HG12 ILE A 71 8.458 -1.795 -4.066 1.00 72.11 H new ATOM 0 HG13 ILE A 71 8.536 -2.701 -2.568 1.00 72.11 H new ATOM 0 HG21 ILE A 71 10.636 0.271 -3.493 1.00 42.01 H new ATOM 0 HG22 ILE A 71 12.041 -0.694 -4.005 1.00 42.01 H new ATOM 0 HG23 ILE A 71 10.558 -0.690 -4.989 1.00 42.01 H new ATOM 0 HD11 ILE A 71 7.279 -0.626 -2.273 1.00 11.15 H new ATOM 0 HD12 ILE A 71 8.765 -0.601 -1.294 1.00 11.15 H new ATOM 0 HD13 ILE A 71 8.686 0.319 -2.815 1.00 11.15 H new ATOM 573 N PRO A 72 13.043 -3.469 -4.955 1.00 42.04 N ATOM 574 CA PRO A 72 14.507 -3.621 -5.025 1.00 52.24 C ATOM 575 C PRO A 72 15.271 -2.434 -4.412 1.00 12.12 C ATOM 576 O PRO A 72 15.403 -1.375 -5.031 1.00 73.34 O ATOM 577 CB PRO A 72 14.788 -3.729 -6.532 1.00 62.10 C ATOM 578 CG PRO A 72 13.495 -4.170 -7.130 1.00 73.44 C ATOM 579 CD PRO A 72 12.421 -3.530 -6.291 1.00 71.15 C ATOM 0 HA PRO A 72 14.844 -4.484 -4.451 1.00 52.24 H new ATOM 0 HB2 PRO A 72 15.108 -2.772 -6.944 1.00 62.10 H new ATOM 0 HB3 PRO A 72 15.583 -4.446 -6.736 1.00 62.10 H new ATOM 0 HG2 PRO A 72 13.418 -3.857 -8.171 1.00 73.44 H new ATOM 0 HG3 PRO A 72 13.407 -5.256 -7.117 1.00 73.44 H new ATOM 0 HD2 PRO A 72 12.157 -2.539 -6.660 1.00 71.15 H new ATOM 0 HD3 PRO A 72 11.506 -4.122 -6.285 1.00 71.15 H new ATOM 587 N GLY A 73 15.766 -2.616 -3.189 1.00 44.13 N ATOM 588 CA GLY A 73 16.522 -1.563 -2.517 1.00 21.41 C ATOM 589 C GLY A 73 15.745 -0.851 -1.408 1.00 72.13 C ATOM 590 O GLY A 73 16.228 0.127 -0.838 1.00 70.11 O ATOM 0 H GLY A 73 15.658 -3.474 -2.648 1.00 44.13 H new ATOM 0 HA2 GLY A 73 17.428 -1.995 -2.092 1.00 21.41 H new ATOM 0 HA3 GLY A 73 16.836 -0.827 -3.257 1.00 21.41 H new ATOM 594 N TYR A 74 14.537 -1.329 -1.098 1.00 2.02 N ATOM 595 CA TYR A 74 13.719 -0.738 -0.023 1.00 32.43 C ATOM 596 C TYR A 74 13.206 -1.786 0.979 1.00 3.45 C ATOM 597 O TYR A 74 12.913 -2.928 0.623 1.00 11.42 O ATOM 598 CB TYR A 74 12.545 0.060 -0.611 1.00 23.31 C ATOM 599 CG TYR A 74 12.932 1.467 -1.032 1.00 73.25 C ATOM 600 CD1 TYR A 74 13.714 1.692 -2.162 1.00 1.23 C ATOM 601 CD2 TYR A 74 12.533 2.571 -0.284 1.00 72.32 C ATOM 602 CE1 TYR A 74 14.087 2.971 -2.527 1.00 60.32 C ATOM 603 CE2 TYR A 74 12.897 3.850 -0.648 1.00 11.32 C ATOM 604 CZ TYR A 74 13.675 4.045 -1.767 1.00 1.15 C ATOM 605 OH TYR A 74 14.046 5.320 -2.125 1.00 75.52 O ATOM 0 H TYR A 74 14.101 -2.120 -1.571 1.00 2.02 H new ATOM 0 HA TYR A 74 14.371 -0.062 0.530 1.00 32.43 H new ATOM 0 HB2 TYR A 74 12.146 -0.474 -1.473 1.00 23.31 H new ATOM 0 HB3 TYR A 74 11.745 0.115 0.127 1.00 23.31 H new ATOM 0 HD1 TYR A 74 14.034 0.853 -2.763 1.00 1.23 H new ATOM 0 HD2 TYR A 74 11.927 2.423 0.598 1.00 72.32 H new ATOM 0 HE1 TYR A 74 14.698 3.129 -3.403 1.00 60.32 H new ATOM 0 HE2 TYR A 74 12.573 4.695 -0.058 1.00 11.32 H new ATOM 0 HH TYR A 74 13.672 5.961 -1.485 1.00 75.52 H new ATOM 615 N LYS A 75 13.103 -1.361 2.239 1.00 43.13 N ATOM 616 CA LYS A 75 12.637 -2.215 3.339 1.00 64.52 C ATOM 617 C LYS A 75 11.361 -1.636 3.977 1.00 5.31 C ATOM 618 O LYS A 75 11.274 -0.436 4.221 1.00 22.10 O ATOM 619 CB LYS A 75 13.750 -2.362 4.399 1.00 13.30 C ATOM 620 CG LYS A 75 14.659 -3.569 4.184 1.00 4.31 C ATOM 621 CD LYS A 75 15.684 -3.732 5.309 1.00 74.12 C ATOM 622 CE LYS A 75 16.587 -2.510 5.459 1.00 2.21 C ATOM 623 NZ LYS A 75 17.694 -2.754 6.423 1.00 72.22 N ATOM 0 H LYS A 75 13.340 -0.412 2.529 1.00 43.13 H new ATOM 0 HA LYS A 75 12.398 -3.200 2.937 1.00 64.52 H new ATOM 0 HB2 LYS A 75 14.359 -1.458 4.399 1.00 13.30 H new ATOM 0 HB3 LYS A 75 13.291 -2.437 5.385 1.00 13.30 H new ATOM 0 HG2 LYS A 75 14.051 -4.471 4.116 1.00 4.31 H new ATOM 0 HG3 LYS A 75 15.181 -3.463 3.233 1.00 4.31 H new ATOM 0 HD2 LYS A 75 15.162 -3.911 6.249 1.00 74.12 H new ATOM 0 HD3 LYS A 75 16.298 -4.611 5.113 1.00 74.12 H new ATOM 0 HE2 LYS A 75 17.003 -2.245 4.487 1.00 2.21 H new ATOM 0 HE3 LYS A 75 15.994 -1.659 5.795 1.00 2.21 H new ATOM 0 HZ1 LYS A 75 18.284 -1.901 6.497 1.00 72.22 H new ATOM 0 HZ2 LYS A 75 17.297 -2.982 7.357 1.00 72.22 H new ATOM 0 HZ3 LYS A 75 18.275 -3.550 6.090 1.00 72.22 H new ATOM 637 N LEU A 76 10.377 -2.495 4.246 1.00 32.32 N ATOM 638 CA LEU A 76 9.083 -2.049 4.787 1.00 11.21 C ATOM 639 C LEU A 76 9.218 -1.434 6.193 1.00 3.35 C ATOM 640 O LEU A 76 9.716 -2.072 7.124 1.00 40.34 O ATOM 641 CB LEU A 76 8.092 -3.219 4.827 1.00 71.32 C ATOM 642 CG LEU A 76 6.674 -2.873 5.316 1.00 32.13 C ATOM 643 CD1 LEU A 76 5.978 -1.908 4.354 1.00 22.23 C ATOM 644 CD2 LEU A 76 5.854 -4.144 5.503 1.00 13.25 C ATOM 0 H LEU A 76 10.446 -3.502 4.100 1.00 32.32 H new ATOM 0 HA LEU A 76 8.709 -1.272 4.121 1.00 11.21 H new ATOM 0 HB2 LEU A 76 8.018 -3.644 3.826 1.00 71.32 H new ATOM 0 HB3 LEU A 76 8.500 -3.996 5.473 1.00 71.32 H new ATOM 0 HG LEU A 76 6.758 -2.372 6.280 1.00 32.13 H new ATOM 0 HD11 LEU A 76 4.978 -1.682 4.725 1.00 22.23 H new ATOM 0 HD12 LEU A 76 6.556 -0.986 4.282 1.00 22.23 H new ATOM 0 HD13 LEU A 76 5.903 -2.367 3.368 1.00 22.23 H new ATOM 0 HD21 LEU A 76 4.854 -3.884 5.849 1.00 13.25 H new ATOM 0 HD22 LEU A 76 5.783 -4.674 4.553 1.00 13.25 H new ATOM 0 HD23 LEU A 76 6.338 -4.784 6.241 1.00 13.25 H new ATOM 656 N ARG A 77 8.759 -0.192 6.334 1.00 22.35 N ATOM 657 CA ARG A 77 8.759 0.505 7.623 1.00 52.31 C ATOM 658 C ARG A 77 7.528 0.137 8.469 1.00 44.41 C ATOM 659 O ARG A 77 7.659 -0.382 9.579 1.00 24.43 O ATOM 660 CB ARG A 77 8.798 2.023 7.391 1.00 64.31 C ATOM 661 CG ARG A 77 8.528 2.853 8.645 1.00 34.42 C ATOM 662 CD ARG A 77 8.504 4.349 8.344 1.00 21.32 C ATOM 663 NE ARG A 77 7.611 5.074 9.244 1.00 11.41 N ATOM 664 CZ ARG A 77 7.580 6.374 9.365 1.00 21.43 C ATOM 665 NH1 ARG A 77 8.457 7.121 8.769 1.00 13.45 N ATOM 666 NH2 ARG A 77 6.689 6.925 10.120 1.00 64.42 N ATOM 0 H ARG A 77 8.378 0.359 5.564 1.00 22.35 H new ATOM 0 HA ARG A 77 9.646 0.192 8.173 1.00 52.31 H new ATOM 0 HB2 ARG A 77 9.776 2.294 6.993 1.00 64.31 H new ATOM 0 HB3 ARG A 77 8.061 2.283 6.631 1.00 64.31 H new ATOM 0 HG2 ARG A 77 7.574 2.555 9.079 1.00 34.42 H new ATOM 0 HG3 ARG A 77 9.296 2.645 9.390 1.00 34.42 H new ATOM 0 HD2 ARG A 77 9.513 4.753 8.431 1.00 21.32 H new ATOM 0 HD3 ARG A 77 8.186 4.506 7.313 1.00 21.32 H new ATOM 0 HE ARG A 77 6.968 4.528 9.817 1.00 11.41 H new ATOM 0 HH11 ARG A 77 9.185 6.695 8.196 1.00 13.45 H new ATOM 0 HH12 ARG A 77 8.419 8.135 8.874 1.00 13.45 H new ATOM 0 HH21 ARG A 77 6.014 6.345 10.618 1.00 64.42 H new ATOM 0 HH22 ARG A 77 6.660 7.940 10.218 1.00 64.42 H new ATOM 680 N GLU A 78 6.332 0.394 7.936 1.00 25.20 N ATOM 681 CA GLU A 78 5.086 0.155 8.683 1.00 44.14 C ATOM 682 C GLU A 78 3.895 -0.124 7.752 1.00 51.24 C ATOM 683 O GLU A 78 3.874 0.308 6.595 1.00 74.24 O ATOM 684 CB GLU A 78 4.767 1.359 9.593 1.00 1.12 C ATOM 685 CG GLU A 78 4.608 2.683 8.846 1.00 31.14 C ATOM 686 CD GLU A 78 4.344 3.866 9.775 1.00 1.04 C ATOM 687 OE1 GLU A 78 5.232 4.194 10.598 1.00 70.11 O ATOM 688 OE2 GLU A 78 3.261 4.484 9.671 1.00 12.33 O ATOM 0 H GLU A 78 6.195 0.765 6.996 1.00 25.20 H new ATOM 0 HA GLU A 78 5.244 -0.734 9.294 1.00 44.14 H new ATOM 0 HB2 GLU A 78 3.849 1.152 10.142 1.00 1.12 H new ATOM 0 HB3 GLU A 78 5.563 1.464 10.330 1.00 1.12 H new ATOM 0 HG2 GLU A 78 5.511 2.878 8.267 1.00 31.14 H new ATOM 0 HG3 GLU A 78 3.786 2.596 8.135 1.00 31.14 H new ATOM 695 N ILE A 79 2.910 -0.857 8.272 1.00 52.11 N ATOM 696 CA ILE A 79 1.683 -1.172 7.533 1.00 53.23 C ATOM 697 C ILE A 79 0.467 -0.450 8.147 1.00 52.52 C ATOM 698 O ILE A 79 0.254 -0.509 9.361 1.00 72.13 O ATOM 699 CB ILE A 79 1.418 -2.702 7.522 1.00 32.12 C ATOM 700 CG1 ILE A 79 2.575 -3.440 6.827 1.00 20.32 C ATOM 701 CG2 ILE A 79 0.084 -3.027 6.846 1.00 51.13 C ATOM 702 CD1 ILE A 79 2.392 -4.940 6.746 1.00 2.54 C ATOM 0 H ILE A 79 2.938 -1.249 9.213 1.00 52.11 H new ATOM 0 HA ILE A 79 1.823 -0.826 6.509 1.00 53.23 H new ATOM 0 HB ILE A 79 1.358 -3.044 8.555 1.00 32.12 H new ATOM 0 HG12 ILE A 79 2.690 -3.044 5.818 1.00 20.32 H new ATOM 0 HG13 ILE A 79 3.501 -3.226 7.361 1.00 20.32 H new ATOM 0 HG21 ILE A 79 -0.074 -4.105 6.853 1.00 51.13 H new ATOM 0 HG22 ILE A 79 -0.726 -2.538 7.386 1.00 51.13 H new ATOM 0 HG23 ILE A 79 0.101 -2.670 5.816 1.00 51.13 H new ATOM 0 HD11 ILE A 79 3.250 -5.385 6.242 1.00 2.54 H new ATOM 0 HD12 ILE A 79 2.308 -5.351 7.752 1.00 2.54 H new ATOM 0 HD13 ILE A 79 1.485 -5.166 6.185 1.00 2.54 H new ATOM 714 N PRO A 80 -0.351 0.235 7.321 1.00 55.40 N ATOM 715 CA PRO A 80 -1.532 0.973 7.808 1.00 23.15 C ATOM 716 C PRO A 80 -2.658 0.048 8.317 1.00 5.54 C ATOM 717 O PRO A 80 -2.933 -0.999 7.731 1.00 2.55 O ATOM 718 CB PRO A 80 -1.990 1.754 6.567 1.00 14.42 C ATOM 719 CG PRO A 80 -1.504 0.945 5.414 1.00 33.42 C ATOM 720 CD PRO A 80 -0.195 0.349 5.853 1.00 10.34 C ATOM 0 HA PRO A 80 -1.291 1.601 8.666 1.00 23.15 H new ATOM 0 HB2 PRO A 80 -3.074 1.864 6.545 1.00 14.42 H new ATOM 0 HB3 PRO A 80 -1.568 2.759 6.553 1.00 14.42 H new ATOM 0 HG2 PRO A 80 -2.220 0.166 5.154 1.00 33.42 H new ATOM 0 HG3 PRO A 80 -1.373 1.566 4.528 1.00 33.42 H new ATOM 0 HD2 PRO A 80 -0.019 -0.622 5.390 1.00 10.34 H new ATOM 0 HD3 PRO A 80 0.648 0.987 5.586 1.00 10.34 H new ATOM 728 N HIS A 81 -3.316 0.452 9.407 1.00 55.42 N ATOM 729 CA HIS A 81 -4.402 -0.342 10.016 1.00 73.50 C ATOM 730 C HIS A 81 -5.533 -0.662 9.020 1.00 11.31 C ATOM 731 O HIS A 81 -6.277 -1.626 9.199 1.00 22.25 O ATOM 732 CB HIS A 81 -4.980 0.397 11.231 1.00 75.42 C ATOM 733 CG HIS A 81 -5.523 1.760 10.917 1.00 54.31 C ATOM 734 ND1 HIS A 81 -4.803 2.920 11.108 1.00 54.25 N ATOM 735 CD2 HIS A 81 -6.727 2.150 10.428 1.00 62.04 C ATOM 736 CE1 HIS A 81 -5.531 3.956 10.750 1.00 42.23 C ATOM 737 NE2 HIS A 81 -6.701 3.520 10.335 1.00 70.04 N ATOM 0 H HIS A 81 -3.119 1.327 9.892 1.00 55.42 H new ATOM 0 HA HIS A 81 -3.964 -1.290 10.328 1.00 73.50 H new ATOM 0 HB2 HIS A 81 -5.775 -0.208 11.666 1.00 75.42 H new ATOM 0 HB3 HIS A 81 -4.202 0.493 11.988 1.00 75.42 H new ATOM 0 HD2 HIS A 81 -7.551 1.504 10.162 1.00 62.04 H new ATOM 0 HE1 HIS A 81 -5.221 4.990 10.790 1.00 42.23 H new ATOM 0 HE2 HIS A 81 -7.466 4.105 9.998 1.00 70.04 H new ATOM 746 N ASN A 82 -5.665 0.156 7.981 1.00 10.43 N ATOM 747 CA ASN A 82 -6.720 -0.024 6.973 1.00 3.31 C ATOM 748 C ASN A 82 -6.191 -0.733 5.713 1.00 61.33 C ATOM 749 O ASN A 82 -6.765 -0.601 4.634 1.00 50.54 O ATOM 750 CB ASN A 82 -7.329 1.339 6.603 1.00 12.45 C ATOM 751 CG ASN A 82 -6.293 2.327 6.091 1.00 22.13 C ATOM 752 OD1 ASN A 82 -5.135 2.289 6.484 1.00 72.13 O ATOM 753 ND2 ASN A 82 -6.704 3.231 5.223 1.00 45.20 N ATOM 0 H ASN A 82 -5.055 0.955 7.809 1.00 10.43 H new ATOM 0 HA ASN A 82 -7.492 -0.660 7.406 1.00 3.31 H new ATOM 0 HB2 ASN A 82 -8.095 1.195 5.841 1.00 12.45 H new ATOM 0 HB3 ASN A 82 -7.825 1.760 7.478 1.00 12.45 H new ATOM 0 HD21 ASN A 82 -6.050 3.924 4.860 1.00 45.20 H new ATOM 0 HD22 ASN A 82 -7.676 3.237 4.914 1.00 45.20 H new ATOM 760 N ALA A 83 -5.112 -1.502 5.863 1.00 31.35 N ATOM 761 CA ALA A 83 -4.518 -2.235 4.735 1.00 12.32 C ATOM 762 C ALA A 83 -5.352 -3.459 4.321 1.00 45.15 C ATOM 763 O ALA A 83 -5.177 -3.998 3.223 1.00 22.43 O ATOM 764 CB ALA A 83 -3.098 -2.662 5.082 1.00 31.14 C ATOM 0 H ALA A 83 -4.629 -1.636 6.751 1.00 31.35 H new ATOM 0 HA ALA A 83 -4.502 -1.556 3.882 1.00 12.32 H new ATOM 0 HB1 ALA A 83 -2.665 -3.204 4.241 1.00 31.14 H new ATOM 0 HB2 ALA A 83 -2.494 -1.780 5.294 1.00 31.14 H new ATOM 0 HB3 ALA A 83 -3.117 -3.308 5.960 1.00 31.14 H new ATOM 770 N THR A 84 -6.240 -3.905 5.210 1.00 33.42 N ATOM 771 CA THR A 84 -7.119 -5.055 4.938 1.00 70.35 C ATOM 772 C THR A 84 -8.572 -4.741 5.311 1.00 61.33 C ATOM 773 O THR A 84 -8.844 -3.802 6.062 1.00 0.51 O ATOM 774 CB THR A 84 -6.678 -6.316 5.724 1.00 55.25 C ATOM 775 OG1 THR A 84 -6.780 -6.081 7.140 1.00 75.01 O ATOM 776 CG2 THR A 84 -5.246 -6.713 5.372 1.00 12.32 C ATOM 0 H THR A 84 -6.374 -3.488 6.131 1.00 33.42 H new ATOM 0 HA THR A 84 -7.043 -5.252 3.869 1.00 70.35 H new ATOM 0 HB THR A 84 -7.342 -7.133 5.443 1.00 55.25 H new ATOM 0 HG1 THR A 84 -6.501 -6.885 7.626 1.00 75.01 H new ATOM 0 HG21 THR A 84 -4.965 -7.601 5.939 1.00 12.32 H new ATOM 0 HG22 THR A 84 -5.180 -6.927 4.305 1.00 12.32 H new ATOM 0 HG23 THR A 84 -4.570 -5.895 5.620 1.00 12.32 H new ATOM 784 N GLY A 85 -9.508 -5.526 4.779 1.00 22.23 N ATOM 785 CA GLY A 85 -10.917 -5.363 5.131 1.00 60.52 C ATOM 786 C GLY A 85 -11.854 -5.532 3.941 1.00 73.35 C ATOM 787 O GLY A 85 -11.480 -6.113 2.920 1.00 4.10 O ATOM 0 H GLY A 85 -9.319 -6.273 4.110 1.00 22.23 H new ATOM 0 HA2 GLY A 85 -11.180 -6.090 5.899 1.00 60.52 H new ATOM 0 HA3 GLY A 85 -11.065 -4.374 5.565 1.00 60.52 H new ATOM 791 N ASN A 86 -13.076 -5.024 4.074 1.00 13.41 N ATOM 792 CA ASN A 86 -14.074 -5.078 2.996 1.00 51.45 C ATOM 793 C ASN A 86 -14.299 -3.686 2.376 1.00 35.34 C ATOM 794 O ASN A 86 -14.339 -2.678 3.087 1.00 54.53 O ATOM 795 CB ASN A 86 -15.398 -5.635 3.541 1.00 2.44 C ATOM 796 CG ASN A 86 -15.954 -4.810 4.692 1.00 72.44 C ATOM 797 OD1 ASN A 86 -15.214 -4.193 5.448 1.00 24.34 O ATOM 798 ND2 ASN A 86 -17.263 -4.793 4.839 1.00 52.34 N ATOM 0 H ASN A 86 -13.406 -4.565 4.923 1.00 13.41 H new ATOM 0 HA ASN A 86 -13.699 -5.738 2.214 1.00 51.45 H new ATOM 0 HB2 ASN A 86 -16.132 -5.668 2.736 1.00 2.44 H new ATOM 0 HB3 ASN A 86 -15.245 -6.661 3.876 1.00 2.44 H new ATOM 0 HD21 ASN A 86 -17.684 -4.256 5.597 1.00 52.34 H new ATOM 0 HD22 ASN A 86 -17.855 -5.316 4.194 1.00 52.34 H new ATOM 805 N ILE A 87 -14.430 -3.625 1.048 1.00 23.54 N ATOM 806 CA ILE A 87 -14.668 -2.351 0.362 1.00 52.04 C ATOM 807 C ILE A 87 -16.078 -1.822 0.662 1.00 1.45 C ATOM 808 O ILE A 87 -17.059 -2.211 0.022 1.00 44.45 O ATOM 809 CB ILE A 87 -14.479 -2.463 -1.177 1.00 15.24 C ATOM 810 CG1 ILE A 87 -13.084 -3.010 -1.517 1.00 4.15 C ATOM 811 CG2 ILE A 87 -14.686 -1.098 -1.834 1.00 64.23 C ATOM 812 CD1 ILE A 87 -12.810 -3.108 -3.006 1.00 52.34 C ATOM 0 H ILE A 87 -14.376 -4.435 0.430 1.00 23.54 H new ATOM 0 HA ILE A 87 -13.924 -1.652 0.745 1.00 52.04 H new ATOM 0 HB ILE A 87 -15.223 -3.159 -1.564 1.00 15.24 H new ATOM 0 HG12 ILE A 87 -12.331 -2.368 -1.060 1.00 4.15 H new ATOM 0 HG13 ILE A 87 -12.973 -3.998 -1.071 1.00 4.15 H new ATOM 0 HG21 ILE A 87 -14.551 -1.189 -2.912 1.00 64.23 H new ATOM 0 HG22 ILE A 87 -15.694 -0.742 -1.623 1.00 64.23 H new ATOM 0 HG23 ILE A 87 -13.960 -0.389 -1.436 1.00 64.23 H new ATOM 0 HD11 ILE A 87 -11.806 -3.502 -3.166 1.00 52.34 H new ATOM 0 HD12 ILE A 87 -13.539 -3.774 -3.467 1.00 52.34 H new ATOM 0 HD13 ILE A 87 -12.887 -2.118 -3.456 1.00 52.34 H new ATOM 824 N THR A 88 -16.169 -0.949 1.657 1.00 41.21 N ATOM 825 CA THR A 88 -17.449 -0.351 2.056 1.00 74.14 C ATOM 826 C THR A 88 -17.589 1.083 1.540 1.00 5.24 C ATOM 827 O THR A 88 -18.615 1.731 1.753 1.00 63.24 O ATOM 828 CB THR A 88 -17.592 -0.324 3.593 1.00 70.05 C ATOM 829 OG1 THR A 88 -16.571 0.510 4.163 1.00 21.44 O ATOM 830 CG2 THR A 88 -17.491 -1.729 4.178 1.00 2.30 C ATOM 0 H THR A 88 -15.371 -0.634 2.209 1.00 41.21 H new ATOM 0 HA THR A 88 -18.230 -0.972 1.617 1.00 74.14 H new ATOM 0 HB THR A 88 -18.575 0.080 3.836 1.00 70.05 H new ATOM 0 HG1 THR A 88 -16.667 0.525 5.138 1.00 21.44 H new ATOM 0 HG21 THR A 88 -17.595 -1.680 5.262 1.00 2.30 H new ATOM 0 HG22 THR A 88 -18.284 -2.353 3.765 1.00 2.30 H new ATOM 0 HG23 THR A 88 -16.522 -2.159 3.926 1.00 2.30 H new ATOM 838 N ASP A 89 -16.558 1.573 0.861 1.00 0.32 N ATOM 839 CA ASP A 89 -16.520 2.960 0.397 1.00 73.24 C ATOM 840 C ASP A 89 -15.722 3.088 -0.914 1.00 75.43 C ATOM 841 O ASP A 89 -14.902 2.228 -1.240 1.00 42.42 O ATOM 842 CB ASP A 89 -15.913 3.843 1.496 1.00 21.24 C ATOM 843 CG ASP A 89 -15.915 5.314 1.135 1.00 23.31 C ATOM 844 OD1 ASP A 89 -17.010 5.870 0.907 1.00 72.25 O ATOM 845 OD2 ASP A 89 -14.828 5.922 1.080 1.00 52.54 O ATOM 0 H ASP A 89 -15.731 1.028 0.617 1.00 0.32 H new ATOM 0 HA ASP A 89 -17.537 3.292 0.189 1.00 73.24 H new ATOM 0 HB2 ASP A 89 -16.472 3.700 2.421 1.00 21.24 H new ATOM 0 HB3 ASP A 89 -14.889 3.522 1.689 1.00 21.24 H new ATOM 850 N THR A 90 -15.975 4.159 -1.664 1.00 22.25 N ATOM 851 CA THR A 90 -15.313 4.382 -2.961 1.00 44.15 C ATOM 852 C THR A 90 -14.127 5.346 -2.845 1.00 32.31 C ATOM 853 O THR A 90 -14.189 6.345 -2.124 1.00 61.52 O ATOM 854 CB THR A 90 -16.308 4.916 -4.025 1.00 2.31 C ATOM 855 OG1 THR A 90 -15.605 5.381 -5.189 1.00 60.53 O ATOM 856 CG2 THR A 90 -17.176 6.041 -3.469 1.00 42.00 C ATOM 0 H THR A 90 -16.634 4.891 -1.400 1.00 22.25 H new ATOM 0 HA THR A 90 -14.938 3.410 -3.281 1.00 44.15 H new ATOM 0 HB THR A 90 -16.958 4.086 -4.303 1.00 2.31 H new ATOM 0 HG1 THR A 90 -16.249 5.712 -5.849 1.00 60.53 H new ATOM 0 HG21 THR A 90 -17.860 6.389 -4.243 1.00 42.00 H new ATOM 0 HG22 THR A 90 -17.748 5.672 -2.618 1.00 42.00 H new ATOM 0 HG23 THR A 90 -16.540 6.866 -3.148 1.00 42.00 H new ATOM 864 N GLY A 91 -13.050 5.035 -3.563 1.00 73.21 N ATOM 865 CA GLY A 91 -11.847 5.868 -3.533 1.00 65.24 C ATOM 866 C GLY A 91 -10.993 5.677 -2.277 1.00 72.23 C ATOM 867 O GLY A 91 -10.467 6.648 -1.723 1.00 42.42 O ATOM 0 H GLY A 91 -12.984 4.218 -4.170 1.00 73.21 H new ATOM 0 HA2 GLY A 91 -11.240 5.645 -4.411 1.00 65.24 H new ATOM 0 HA3 GLY A 91 -12.140 6.915 -3.606 1.00 65.24 H new ATOM 871 N ILE A 92 -10.850 4.433 -1.823 1.00 73.10 N ATOM 872 CA ILE A 92 -9.996 4.125 -0.668 1.00 24.14 C ATOM 873 C ILE A 92 -8.535 3.957 -1.104 1.00 13.42 C ATOM 874 O ILE A 92 -8.252 3.273 -2.088 1.00 14.20 O ATOM 875 CB ILE A 92 -10.451 2.828 0.051 1.00 11.51 C ATOM 876 CG1 ILE A 92 -11.919 2.941 0.501 1.00 62.42 C ATOM 877 CG2 ILE A 92 -9.536 2.522 1.242 1.00 52.43 C ATOM 878 CD1 ILE A 92 -12.451 1.693 1.180 1.00 14.53 C ATOM 0 H ILE A 92 -11.311 3.621 -2.233 1.00 73.10 H new ATOM 0 HA ILE A 92 -10.085 4.963 0.023 1.00 24.14 H new ATOM 0 HB ILE A 92 -10.377 2.001 -0.655 1.00 11.51 H new ATOM 0 HG12 ILE A 92 -12.015 3.784 1.185 1.00 62.42 H new ATOM 0 HG13 ILE A 92 -12.539 3.163 -0.368 1.00 62.42 H new ATOM 0 HG21 ILE A 92 -9.871 1.609 1.733 1.00 52.43 H new ATOM 0 HG22 ILE A 92 -8.513 2.390 0.890 1.00 52.43 H new ATOM 0 HG23 ILE A 92 -9.572 3.349 1.951 1.00 52.43 H new ATOM 0 HD11 ILE A 92 -13.490 1.850 1.468 1.00 14.53 H new ATOM 0 HD12 ILE A 92 -12.389 0.850 0.492 1.00 14.53 H new ATOM 0 HD13 ILE A 92 -11.857 1.481 2.069 1.00 14.53 H new ATOM 890 N ILE A 93 -7.609 4.587 -0.381 1.00 63.53 N ATOM 891 CA ILE A 93 -6.182 4.448 -0.686 1.00 70.11 C ATOM 892 C ILE A 93 -5.390 3.893 0.510 1.00 4.11 C ATOM 893 O ILE A 93 -5.355 4.486 1.588 1.00 10.02 O ATOM 894 CB ILE A 93 -5.551 5.785 -1.158 1.00 70.12 C ATOM 895 CG1 ILE A 93 -6.238 6.262 -2.451 1.00 12.02 C ATOM 896 CG2 ILE A 93 -4.041 5.626 -1.367 1.00 63.30 C ATOM 897 CD1 ILE A 93 -5.565 7.448 -3.114 1.00 72.00 C ATOM 0 H ILE A 93 -7.817 5.193 0.413 1.00 63.53 H new ATOM 0 HA ILE A 93 -6.119 3.732 -1.505 1.00 70.11 H new ATOM 0 HB ILE A 93 -5.703 6.539 -0.385 1.00 70.12 H new ATOM 0 HG12 ILE A 93 -6.269 5.434 -3.159 1.00 12.02 H new ATOM 0 HG13 ILE A 93 -7.271 6.525 -2.224 1.00 12.02 H new ATOM 0 HG21 ILE A 93 -3.618 6.574 -1.698 1.00 63.30 H new ATOM 0 HG22 ILE A 93 -3.573 5.327 -0.429 1.00 63.30 H new ATOM 0 HG23 ILE A 93 -3.857 4.863 -2.123 1.00 63.30 H new ATOM 0 HD11 ILE A 93 -6.112 7.719 -4.017 1.00 72.00 H new ATOM 0 HD12 ILE A 93 -5.558 8.294 -2.426 1.00 72.00 H new ATOM 0 HD13 ILE A 93 -4.540 7.185 -3.376 1.00 72.00 H new ATOM 909 N VAL A 94 -4.762 2.740 0.297 1.00 23.25 N ATOM 910 CA VAL A 94 -3.896 2.108 1.291 1.00 72.32 C ATOM 911 C VAL A 94 -2.422 2.406 0.982 1.00 61.20 C ATOM 912 O VAL A 94 -1.927 2.082 -0.098 1.00 74.40 O ATOM 913 CB VAL A 94 -4.107 0.574 1.323 1.00 53.12 C ATOM 914 CG1 VAL A 94 -3.122 -0.094 2.280 1.00 4.01 C ATOM 915 CG2 VAL A 94 -5.548 0.234 1.702 1.00 51.32 C ATOM 0 H VAL A 94 -4.839 2.214 -0.574 1.00 23.25 H new ATOM 0 HA VAL A 94 -4.158 2.520 2.265 1.00 72.32 H new ATOM 0 HB VAL A 94 -3.918 0.186 0.322 1.00 53.12 H new ATOM 0 HG11 VAL A 94 -3.292 -1.171 2.284 1.00 4.01 H new ATOM 0 HG12 VAL A 94 -2.102 0.112 1.955 1.00 4.01 H new ATOM 0 HG13 VAL A 94 -3.268 0.300 3.286 1.00 4.01 H new ATOM 0 HG21 VAL A 94 -5.674 -0.849 1.718 1.00 51.32 H new ATOM 0 HG22 VAL A 94 -5.770 0.640 2.689 1.00 51.32 H new ATOM 0 HG23 VAL A 94 -6.229 0.667 0.969 1.00 51.32 H new ATOM 925 N ARG A 95 -1.725 3.026 1.925 1.00 22.45 N ATOM 926 CA ARG A 95 -0.325 3.422 1.711 1.00 63.43 C ATOM 927 C ARG A 95 0.665 2.643 2.589 1.00 41.41 C ATOM 928 O ARG A 95 0.643 2.743 3.816 1.00 32.31 O ATOM 929 CB ARG A 95 -0.166 4.934 1.941 1.00 43.11 C ATOM 930 CG ARG A 95 -0.222 5.747 0.655 1.00 22.42 C ATOM 931 CD ARG A 95 -0.163 7.242 0.923 1.00 12.54 C ATOM 932 NE ARG A 95 -0.155 8.011 -0.319 1.00 0.44 N ATOM 933 CZ ARG A 95 0.178 9.265 -0.407 1.00 2.55 C ATOM 934 NH1 ARG A 95 0.469 9.945 0.654 1.00 31.42 N ATOM 935 NH2 ARG A 95 0.184 9.844 -1.564 1.00 32.50 N ATOM 0 H ARG A 95 -2.097 3.268 2.843 1.00 22.45 H new ATOM 0 HA ARG A 95 -0.082 3.176 0.677 1.00 63.43 H new ATOM 0 HB2 ARG A 95 -0.952 5.277 2.614 1.00 43.11 H new ATOM 0 HB3 ARG A 95 0.785 5.121 2.440 1.00 43.11 H new ATOM 0 HG2 ARG A 95 0.608 5.461 0.009 1.00 22.42 H new ATOM 0 HG3 ARG A 95 -1.140 5.511 0.117 1.00 22.42 H new ATOM 0 HD2 ARG A 95 -1.019 7.538 1.529 1.00 12.54 H new ATOM 0 HD3 ARG A 95 0.732 7.474 1.501 1.00 12.54 H new ATOM 0 HE ARG A 95 -0.430 7.531 -1.176 1.00 0.44 H new ATOM 0 HH11 ARG A 95 0.439 9.498 1.570 1.00 31.42 H new ATOM 0 HH12 ARG A 95 0.729 10.928 0.574 1.00 31.42 H new ATOM 0 HH21 ARG A 95 -0.071 9.317 -2.399 1.00 32.50 H new ATOM 0 HH22 ARG A 95 0.444 10.827 -1.641 1.00 32.50 H new ATOM 949 N TYR A 96 1.535 1.868 1.943 1.00 63.41 N ATOM 950 CA TYR A 96 2.641 1.190 2.626 1.00 31.43 C ATOM 951 C TYR A 96 3.891 2.077 2.639 1.00 31.12 C ATOM 952 O TYR A 96 4.264 2.651 1.618 1.00 62.12 O ATOM 953 CB TYR A 96 2.956 -0.152 1.948 1.00 62.54 C ATOM 954 CG TYR A 96 2.001 -1.264 2.328 1.00 3.03 C ATOM 955 CD1 TYR A 96 0.637 -1.139 2.109 1.00 42.23 C ATOM 956 CD2 TYR A 96 2.468 -2.432 2.920 1.00 10.14 C ATOM 957 CE1 TYR A 96 -0.236 -2.145 2.467 1.00 64.12 C ATOM 958 CE2 TYR A 96 1.601 -3.441 3.281 1.00 50.20 C ATOM 959 CZ TYR A 96 0.253 -3.294 3.051 1.00 42.20 C ATOM 960 OH TYR A 96 -0.612 -4.297 3.416 1.00 40.51 O ATOM 0 H TYR A 96 1.496 1.692 0.939 1.00 63.41 H new ATOM 0 HA TYR A 96 2.336 0.998 3.655 1.00 31.43 H new ATOM 0 HB2 TYR A 96 2.931 -0.017 0.867 1.00 62.54 H new ATOM 0 HB3 TYR A 96 3.971 -0.452 2.209 1.00 62.54 H new ATOM 0 HD1 TYR A 96 0.253 -0.240 1.651 1.00 42.23 H new ATOM 0 HD2 TYR A 96 3.526 -2.551 3.100 1.00 10.14 H new ATOM 0 HE1 TYR A 96 -1.296 -2.033 2.291 1.00 64.12 H new ATOM 0 HE2 TYR A 96 1.978 -4.342 3.742 1.00 50.20 H new ATOM 0 HH TYR A 96 -1.410 -4.264 2.848 1.00 40.51 H new ATOM 970 N ILE A 97 4.523 2.185 3.802 1.00 12.42 N ATOM 971 CA ILE A 97 5.699 3.042 3.968 1.00 11.51 C ATOM 972 C ILE A 97 6.994 2.215 3.982 1.00 33.21 C ATOM 973 O ILE A 97 7.106 1.251 4.739 1.00 41.32 O ATOM 974 CB ILE A 97 5.611 3.854 5.286 1.00 21.52 C ATOM 975 CG1 ILE A 97 4.207 4.472 5.455 1.00 34.15 C ATOM 976 CG2 ILE A 97 6.691 4.935 5.323 1.00 54.11 C ATOM 977 CD1 ILE A 97 3.791 5.407 4.336 1.00 72.23 C ATOM 0 H ILE A 97 4.242 1.690 4.648 1.00 12.42 H new ATOM 0 HA ILE A 97 5.718 3.725 3.119 1.00 11.51 H new ATOM 0 HB ILE A 97 5.782 3.174 6.120 1.00 21.52 H new ATOM 0 HG12 ILE A 97 3.476 3.667 5.529 1.00 34.15 H new ATOM 0 HG13 ILE A 97 4.176 5.018 6.398 1.00 34.15 H new ATOM 0 HG21 ILE A 97 6.614 5.495 6.255 1.00 54.11 H new ATOM 0 HG22 ILE A 97 7.674 4.469 5.260 1.00 54.11 H new ATOM 0 HG23 ILE A 97 6.556 5.613 4.480 1.00 54.11 H new ATOM 0 HD11 ILE A 97 2.792 5.794 4.538 1.00 72.23 H new ATOM 0 HD12 ILE A 97 4.496 6.236 4.274 1.00 72.23 H new ATOM 0 HD13 ILE A 97 3.785 4.864 3.391 1.00 72.23 H new ATOM 989 N TYR A 98 7.969 2.593 3.151 1.00 72.12 N ATOM 990 CA TYR A 98 9.274 1.906 3.112 1.00 22.53 C ATOM 991 C TYR A 98 10.435 2.879 3.357 1.00 22.33 C ATOM 992 O TYR A 98 10.320 4.085 3.136 1.00 63.51 O ATOM 993 CB TYR A 98 9.510 1.215 1.757 1.00 74.32 C ATOM 994 CG TYR A 98 8.457 0.196 1.350 1.00 64.51 C ATOM 995 CD1 TYR A 98 7.179 0.591 0.963 1.00 4.10 C ATOM 996 CD2 TYR A 98 8.750 -1.165 1.339 1.00 72.44 C ATOM 997 CE1 TYR A 98 6.230 -0.336 0.577 1.00 24.40 C ATOM 998 CE2 TYR A 98 7.808 -2.096 0.947 1.00 63.10 C ATOM 999 CZ TYR A 98 6.550 -1.678 0.570 1.00 31.45 C ATOM 1000 OH TYR A 98 5.613 -2.604 0.176 1.00 62.52 O ATOM 0 H TYR A 98 7.885 3.369 2.495 1.00 72.12 H new ATOM 0 HA TYR A 98 9.245 1.161 3.907 1.00 22.53 H new ATOM 0 HB2 TYR A 98 9.568 1.981 0.983 1.00 74.32 H new ATOM 0 HB3 TYR A 98 10.480 0.718 1.786 1.00 74.32 H new ATOM 0 HD1 TYR A 98 6.925 1.641 0.965 1.00 4.10 H new ATOM 0 HD2 TYR A 98 9.731 -1.499 1.642 1.00 72.44 H new ATOM 0 HE1 TYR A 98 5.243 -0.012 0.282 1.00 24.40 H new ATOM 0 HE2 TYR A 98 8.056 -3.147 0.936 1.00 63.10 H new ATOM 0 HH TYR A 98 5.784 -2.868 -0.752 1.00 62.52 H new ATOM 1010 N ASP A 99 11.553 2.330 3.817 1.00 52.14 N ATOM 1011 CA ASP A 99 12.803 3.078 3.928 1.00 62.23 C ATOM 1012 C ASP A 99 13.823 2.539 2.908 1.00 24.30 C ATOM 1013 O ASP A 99 13.789 1.358 2.556 1.00 12.44 O ATOM 1014 CB ASP A 99 13.385 2.942 5.337 1.00 43.40 C ATOM 1015 CG ASP A 99 12.359 3.118 6.439 1.00 61.22 C ATOM 1016 OD1 ASP A 99 11.930 4.262 6.686 1.00 53.21 O ATOM 1017 OD2 ASP A 99 12.010 2.113 7.092 1.00 34.43 O ATOM 0 H ASP A 99 11.621 1.359 4.122 1.00 52.14 H new ATOM 0 HA ASP A 99 12.596 4.129 3.727 1.00 62.23 H new ATOM 0 HB2 ASP A 99 13.847 1.960 5.436 1.00 43.40 H new ATOM 0 HB3 ASP A 99 14.175 3.681 5.467 1.00 43.40 H new ATOM 1022 N LYS A 100 14.734 3.389 2.437 1.00 0.11 N ATOM 1023 CA LYS A 100 15.749 2.947 1.472 1.00 3.13 C ATOM 1024 C LYS A 100 16.876 2.177 2.173 1.00 74.21 C ATOM 1025 O LYS A 100 17.485 2.677 3.123 1.00 14.34 O ATOM 1026 CB LYS A 100 16.325 4.142 0.698 1.00 40.54 C ATOM 1027 CG LYS A 100 17.111 3.738 -0.549 1.00 12.22 C ATOM 1028 CD LYS A 100 17.525 4.950 -1.379 1.00 14.51 C ATOM 1029 CE LYS A 100 18.250 4.538 -2.654 1.00 44.20 C ATOM 1030 NZ LYS A 100 18.638 5.714 -3.473 1.00 33.33 N ATOM 0 H LYS A 100 14.794 4.373 2.700 1.00 0.11 H new ATOM 0 HA LYS A 100 15.263 2.276 0.763 1.00 3.13 H new ATOM 0 HB2 LYS A 100 15.509 4.803 0.405 1.00 40.54 H new ATOM 0 HB3 LYS A 100 16.976 4.713 1.359 1.00 40.54 H new ATOM 0 HG2 LYS A 100 17.999 3.180 -0.253 1.00 12.22 H new ATOM 0 HG3 LYS A 100 16.504 3.070 -1.160 1.00 12.22 H new ATOM 0 HD2 LYS A 100 16.641 5.535 -1.635 1.00 14.51 H new ATOM 0 HD3 LYS A 100 18.172 5.595 -0.784 1.00 14.51 H new ATOM 0 HE2 LYS A 100 19.141 3.965 -2.396 1.00 44.20 H new ATOM 0 HE3 LYS A 100 17.608 3.882 -3.242 1.00 44.20 H new ATOM 0 HZ1 LYS A 100 19.129 5.392 -4.332 1.00 33.33 H new ATOM 0 HZ2 LYS A 100 17.786 6.247 -3.740 1.00 33.33 H new ATOM 0 HZ3 LYS A 100 19.271 6.327 -2.922 1.00 33.33 H new ATOM 1044 N ILE A 101 17.144 0.961 1.700 1.00 13.53 N ATOM 1045 CA ILE A 101 18.162 0.100 2.303 1.00 52.10 C ATOM 1046 C ILE A 101 19.572 0.674 2.113 1.00 40.11 C ATOM 1047 O ILE A 101 20.009 0.922 0.985 1.00 22.20 O ATOM 1048 CB ILE A 101 18.136 -1.324 1.702 1.00 31.51 C ATOM 1049 CG1 ILE A 101 16.730 -1.929 1.814 1.00 32.10 C ATOM 1050 CG2 ILE A 101 19.164 -2.209 2.408 1.00 30.33 C ATOM 1051 CD1 ILE A 101 16.608 -3.327 1.242 1.00 35.01 C ATOM 0 H ILE A 101 16.669 0.548 0.898 1.00 13.53 H new ATOM 0 HA ILE A 101 17.925 0.052 3.366 1.00 52.10 H new ATOM 0 HB ILE A 101 18.396 -1.265 0.645 1.00 31.51 H new ATOM 0 HG12 ILE A 101 16.439 -1.952 2.864 1.00 32.10 H new ATOM 0 HG13 ILE A 101 16.024 -1.276 1.301 1.00 32.10 H new ATOM 0 HG21 ILE A 101 19.139 -3.210 1.978 1.00 30.33 H new ATOM 0 HG22 ILE A 101 20.159 -1.784 2.279 1.00 30.33 H new ATOM 0 HG23 ILE A 101 18.928 -2.264 3.471 1.00 30.33 H new ATOM 0 HD11 ILE A 101 15.584 -3.681 1.361 1.00 35.01 H new ATOM 0 HD12 ILE A 101 16.865 -3.311 0.183 1.00 35.01 H new ATOM 0 HD13 ILE A 101 17.287 -3.997 1.770 1.00 35.01 H new