USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=19 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 74 TYR OH : rot 130:sc= 0.892 USER MOD Set 1.2: A 100 LYS NZ :NH3+ -134:sc= 2.74 (180deg=0.177) USER MOD Set 2.1: A 66 SER OG : rot -101:sc= 0.19 USER MOD Set 2.2: A 96 TYR OH : rot 180:sc= 0.163 USER MOD Set 3.1: A 64 TYR OH : rot -152:sc= 1.03 USER MOD Set 3.2: A 82 ASN : amide:sc= -0.505 K(o=0.53,f=-2.3) USER MOD Set 4.1: A 45 TYR OH : rot 23:sc= 0.606 USER MOD Set 4.2: A 69 LYS NZ :NH3+ 173:sc= 0.737 (180deg=0.654) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -172:sc= 1.22 (180deg=1.11) USER MOD Single : A 56 SER OG : rot -130:sc= -0.354 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -33:sc= 0.5 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HD1:sc= -0.127 X(o=-0.13,f=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 147:sc= 1.15 (180deg=0.318) USER MOD Single : A 81 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 ASN : amide:sc= -0.507 X(o=-0.51,f=-0.12) USER MOD Single : A 88 THR OG1 : rot 180:sc= 0 USER MOD Single : A 90 THR OG1 : rot 180:sc=-0.00204 USER MOD Single : A 98 TYR OH : rot 180:sc= -0.0297 USER MOD ----------------------------------------------------------------- ATOM 74 N PHE A 39 -16.399 1.549 -6.730 1.00 54.02 N ATOM 75 CA PHE A 39 -15.811 1.122 -5.456 1.00 73.44 C ATOM 76 C PHE A 39 -14.506 0.339 -5.683 1.00 40.02 C ATOM 77 O PHE A 39 -14.517 -0.883 -5.831 1.00 71.13 O ATOM 78 CB PHE A 39 -16.801 0.257 -4.664 1.00 52.44 C ATOM 79 CG PHE A 39 -18.058 0.982 -4.252 1.00 4.34 C ATOM 80 CD1 PHE A 39 -19.161 1.028 -5.093 1.00 11.31 C ATOM 81 CD2 PHE A 39 -18.137 1.610 -3.016 1.00 62.15 C ATOM 82 CE1 PHE A 39 -20.315 1.684 -4.709 1.00 10.51 C ATOM 83 CE2 PHE A 39 -19.287 2.269 -2.630 1.00 35.44 C ATOM 84 CZ PHE A 39 -20.376 2.305 -3.476 1.00 22.14 C ATOM 0 HA PHE A 39 -15.584 2.020 -4.881 1.00 73.44 H new ATOM 0 HB2 PHE A 39 -17.075 -0.608 -5.267 1.00 52.44 H new ATOM 0 HB3 PHE A 39 -16.303 -0.121 -3.771 1.00 52.44 H new ATOM 0 HD1 PHE A 39 -19.117 0.546 -6.058 1.00 11.31 H new ATOM 0 HD2 PHE A 39 -17.288 1.583 -2.349 1.00 62.15 H new ATOM 0 HE1 PHE A 39 -21.168 1.711 -5.371 1.00 10.51 H new ATOM 0 HE2 PHE A 39 -19.334 2.756 -1.667 1.00 35.44 H new ATOM 0 HZ PHE A 39 -21.277 2.819 -3.175 1.00 22.14 H new ATOM 94 N THR A 40 -13.389 1.058 -5.744 1.00 42.11 N ATOM 95 CA THR A 40 -12.072 0.435 -5.950 1.00 52.20 C ATOM 96 C THR A 40 -11.074 0.854 -4.868 1.00 35.30 C ATOM 97 O THR A 40 -11.106 1.987 -4.382 1.00 54.00 O ATOM 98 CB THR A 40 -11.465 0.803 -7.325 1.00 63.43 C ATOM 99 OG1 THR A 40 -11.227 2.221 -7.403 1.00 64.22 O ATOM 100 CG2 THR A 40 -12.382 0.373 -8.468 1.00 11.21 C ATOM 0 H THR A 40 -13.363 2.074 -5.654 1.00 42.11 H new ATOM 0 HA THR A 40 -12.244 -0.640 -5.902 1.00 52.20 H new ATOM 0 HB THR A 40 -10.519 0.271 -7.423 1.00 63.43 H new ATOM 0 HG1 THR A 40 -10.841 2.440 -8.277 1.00 64.22 H new ATOM 0 HG21 THR A 40 -11.928 0.645 -9.421 1.00 11.21 H new ATOM 0 HG22 THR A 40 -12.528 -0.707 -8.431 1.00 11.21 H new ATOM 0 HG23 THR A 40 -13.346 0.873 -8.369 1.00 11.21 H new ATOM 108 N VAL A 41 -10.179 -0.057 -4.511 1.00 25.30 N ATOM 109 CA VAL A 41 -9.129 0.225 -3.530 1.00 75.35 C ATOM 110 C VAL A 41 -7.758 0.352 -4.206 1.00 1.31 C ATOM 111 O VAL A 41 -7.239 -0.617 -4.757 1.00 73.41 O ATOM 112 CB VAL A 41 -9.061 -0.886 -2.457 1.00 42.02 C ATOM 113 CG1 VAL A 41 -7.907 -0.640 -1.485 1.00 3.44 C ATOM 114 CG2 VAL A 41 -10.394 -0.993 -1.716 1.00 43.23 C ATOM 0 H VAL A 41 -10.156 -1.005 -4.887 1.00 25.30 H new ATOM 0 HA VAL A 41 -9.381 1.172 -3.054 1.00 75.35 H new ATOM 0 HB VAL A 41 -8.872 -1.836 -2.957 1.00 42.02 H new ATOM 0 HG11 VAL A 41 -7.882 -1.436 -0.741 1.00 3.44 H new ATOM 0 HG12 VAL A 41 -6.965 -0.627 -2.034 1.00 3.44 H new ATOM 0 HG13 VAL A 41 -8.050 0.319 -0.986 1.00 3.44 H new ATOM 0 HG21 VAL A 41 -10.330 -1.779 -0.964 1.00 43.23 H new ATOM 0 HG22 VAL A 41 -10.617 -0.043 -1.230 1.00 43.23 H new ATOM 0 HG23 VAL A 41 -11.186 -1.233 -2.425 1.00 43.23 H new ATOM 124 N LYS A 42 -7.169 1.543 -4.162 1.00 41.25 N ATOM 125 CA LYS A 42 -5.846 1.762 -4.753 1.00 51.31 C ATOM 126 C LYS A 42 -4.741 1.543 -3.717 1.00 54.53 C ATOM 127 O LYS A 42 -4.781 2.113 -2.629 1.00 33.55 O ATOM 128 CB LYS A 42 -5.719 3.181 -5.314 1.00 32.03 C ATOM 129 CG LYS A 42 -4.438 3.391 -6.125 1.00 51.55 C ATOM 130 CD LYS A 42 -3.798 4.748 -5.853 1.00 22.32 C ATOM 131 CE LYS A 42 -2.706 5.064 -6.870 1.00 34.14 C ATOM 132 NZ LYS A 42 -2.269 6.483 -6.800 1.00 24.13 N ATOM 0 H LYS A 42 -7.581 2.369 -3.727 1.00 41.25 H new ATOM 0 HA LYS A 42 -5.735 1.042 -5.564 1.00 51.31 H new ATOM 0 HB2 LYS A 42 -6.581 3.395 -5.945 1.00 32.03 H new ATOM 0 HB3 LYS A 42 -5.742 3.895 -4.491 1.00 32.03 H new ATOM 0 HG2 LYS A 42 -3.726 2.601 -5.886 1.00 51.55 H new ATOM 0 HG3 LYS A 42 -4.665 3.305 -7.188 1.00 51.55 H new ATOM 0 HD2 LYS A 42 -4.562 5.525 -5.884 1.00 22.32 H new ATOM 0 HD3 LYS A 42 -3.375 4.757 -4.848 1.00 22.32 H new ATOM 0 HE2 LYS A 42 -1.850 4.413 -6.696 1.00 34.14 H new ATOM 0 HE3 LYS A 42 -3.072 4.847 -7.873 1.00 34.14 H new ATOM 0 HZ1 LYS A 42 -1.628 6.688 -7.593 1.00 24.13 H new ATOM 0 HZ2 LYS A 42 -3.100 7.105 -6.857 1.00 24.13 H new ATOM 0 HZ3 LYS A 42 -1.773 6.649 -5.901 1.00 24.13 H new ATOM 146 N VAL A 43 -3.749 0.734 -4.058 1.00 60.44 N ATOM 147 CA VAL A 43 -2.618 0.490 -3.163 1.00 61.13 C ATOM 148 C VAL A 43 -1.362 1.239 -3.639 1.00 74.10 C ATOM 149 O VAL A 43 -0.809 0.925 -4.692 1.00 32.35 O ATOM 150 CB VAL A 43 -2.297 -1.022 -3.054 1.00 70.12 C ATOM 151 CG1 VAL A 43 -1.260 -1.275 -1.959 1.00 64.44 C ATOM 152 CG2 VAL A 43 -3.569 -1.832 -2.798 1.00 3.03 C ATOM 0 H VAL A 43 -3.700 0.234 -4.946 1.00 60.44 H new ATOM 0 HA VAL A 43 -2.908 0.862 -2.180 1.00 61.13 H new ATOM 0 HB VAL A 43 -1.876 -1.350 -4.004 1.00 70.12 H new ATOM 0 HG11 VAL A 43 -1.048 -2.342 -1.898 1.00 64.44 H new ATOM 0 HG12 VAL A 43 -0.343 -0.736 -2.195 1.00 64.44 H new ATOM 0 HG13 VAL A 43 -1.649 -0.927 -1.002 1.00 64.44 H new ATOM 0 HG21 VAL A 43 -3.318 -2.890 -2.725 1.00 3.03 H new ATOM 0 HG22 VAL A 43 -4.028 -1.503 -1.866 1.00 3.03 H new ATOM 0 HG23 VAL A 43 -4.268 -1.681 -3.620 1.00 3.03 H new ATOM 162 N GLU A 44 -0.921 2.226 -2.857 1.00 64.01 N ATOM 163 CA GLU A 44 0.306 2.983 -3.159 1.00 62.53 C ATOM 164 C GLU A 44 1.487 2.523 -2.292 1.00 61.11 C ATOM 165 O GLU A 44 1.309 2.023 -1.178 1.00 43.40 O ATOM 166 CB GLU A 44 0.080 4.483 -2.922 1.00 32.04 C ATOM 167 CG GLU A 44 -1.144 5.040 -3.625 1.00 71.33 C ATOM 168 CD GLU A 44 -1.322 6.529 -3.391 1.00 11.40 C ATOM 169 OE1 GLU A 44 -1.568 6.927 -2.237 1.00 34.42 O ATOM 170 OE2 GLU A 44 -1.220 7.306 -4.361 1.00 12.45 O ATOM 0 H GLU A 44 -1.395 2.525 -2.004 1.00 64.01 H new ATOM 0 HA GLU A 44 0.545 2.798 -4.206 1.00 62.53 H new ATOM 0 HB2 GLU A 44 -0.016 4.661 -1.851 1.00 32.04 H new ATOM 0 HB3 GLU A 44 0.960 5.031 -3.258 1.00 32.04 H new ATOM 0 HG2 GLU A 44 -1.062 4.851 -4.695 1.00 71.33 H new ATOM 0 HG3 GLU A 44 -2.031 4.512 -3.276 1.00 71.33 H new ATOM 177 N TYR A 45 2.699 2.718 -2.807 1.00 72.33 N ATOM 178 CA TYR A 45 3.922 2.286 -2.121 1.00 23.12 C ATOM 179 C TYR A 45 4.921 3.446 -2.055 1.00 64.55 C ATOM 180 O TYR A 45 5.551 3.789 -3.054 1.00 60.14 O ATOM 181 CB TYR A 45 4.538 1.088 -2.858 1.00 44.20 C ATOM 182 CG TYR A 45 3.561 -0.053 -3.080 1.00 51.14 C ATOM 183 CD1 TYR A 45 2.702 -0.048 -4.175 1.00 34.31 C ATOM 184 CD2 TYR A 45 3.487 -1.123 -2.195 1.00 3.41 C ATOM 185 CE1 TYR A 45 1.804 -1.073 -4.384 1.00 5.32 C ATOM 186 CE2 TYR A 45 2.588 -2.157 -2.398 1.00 73.15 C ATOM 187 CZ TYR A 45 1.747 -2.124 -3.493 1.00 31.12 C ATOM 188 OH TYR A 45 0.854 -3.151 -3.705 1.00 24.01 O ATOM 0 H TYR A 45 2.864 3.176 -3.704 1.00 72.33 H new ATOM 0 HA TYR A 45 3.675 1.981 -1.104 1.00 23.12 H new ATOM 0 HB2 TYR A 45 4.920 1.422 -3.823 1.00 44.20 H new ATOM 0 HB3 TYR A 45 5.391 0.720 -2.288 1.00 44.20 H new ATOM 0 HD1 TYR A 45 2.740 0.774 -4.874 1.00 34.31 H new ATOM 0 HD2 TYR A 45 4.141 -1.148 -1.336 1.00 3.41 H new ATOM 0 HE1 TYR A 45 1.148 -1.053 -5.242 1.00 5.32 H new ATOM 0 HE2 TYR A 45 2.545 -2.984 -1.704 1.00 73.15 H new ATOM 0 HH TYR A 45 0.613 -3.184 -4.654 1.00 24.01 H new ATOM 198 N VAL A 46 5.059 4.050 -0.878 1.00 34.24 N ATOM 199 CA VAL A 46 5.827 5.292 -0.737 1.00 43.05 C ATOM 200 C VAL A 46 7.002 5.164 0.248 1.00 51.13 C ATOM 201 O VAL A 46 6.963 4.372 1.190 1.00 64.53 O ATOM 202 CB VAL A 46 4.903 6.457 -0.285 1.00 31.31 C ATOM 203 CG1 VAL A 46 3.803 6.720 -1.318 1.00 55.42 C ATOM 204 CG2 VAL A 46 4.294 6.167 1.087 1.00 51.21 C ATOM 0 H VAL A 46 4.652 3.704 -0.009 1.00 34.24 H new ATOM 0 HA VAL A 46 6.245 5.504 -1.721 1.00 43.05 H new ATOM 0 HB VAL A 46 5.514 7.356 -0.206 1.00 31.31 H new ATOM 0 HG11 VAL A 46 3.171 7.540 -0.976 1.00 55.42 H new ATOM 0 HG12 VAL A 46 4.257 6.985 -2.273 1.00 55.42 H new ATOM 0 HG13 VAL A 46 3.197 5.822 -1.441 1.00 55.42 H new ATOM 0 HG21 VAL A 46 3.651 6.996 1.382 1.00 51.21 H new ATOM 0 HG22 VAL A 46 3.705 5.251 1.037 1.00 51.21 H new ATOM 0 HG23 VAL A 46 5.091 6.047 1.821 1.00 51.21 H new ATOM 214 N ASP A 47 8.051 5.952 0.003 1.00 44.14 N ATOM 215 CA ASP A 47 9.202 6.044 0.909 1.00 31.04 C ATOM 216 C ASP A 47 8.807 6.777 2.205 1.00 62.45 C ATOM 217 O ASP A 47 7.757 7.424 2.272 1.00 22.14 O ATOM 218 CB ASP A 47 10.354 6.771 0.188 1.00 61.53 C ATOM 219 CG ASP A 47 11.589 6.987 1.053 1.00 33.01 C ATOM 220 OD1 ASP A 47 11.641 8.001 1.777 1.00 61.12 O ATOM 221 OD2 ASP A 47 12.524 6.165 0.998 1.00 54.41 O ATOM 0 H ASP A 47 8.128 6.543 -0.825 1.00 44.14 H new ATOM 0 HA ASP A 47 9.534 5.043 1.185 1.00 31.04 H new ATOM 0 HB2 ASP A 47 10.637 6.196 -0.694 1.00 61.53 H new ATOM 0 HB3 ASP A 47 9.996 7.739 -0.163 1.00 61.53 H new ATOM 226 N ALA A 48 9.654 6.684 3.224 1.00 74.33 N ATOM 227 CA ALA A 48 9.392 7.318 4.523 1.00 45.25 C ATOM 228 C ALA A 48 9.392 8.858 4.451 1.00 24.34 C ATOM 229 O ALA A 48 9.192 9.535 5.463 1.00 65.14 O ATOM 230 CB ALA A 48 10.408 6.830 5.546 1.00 44.42 C ATOM 0 H ALA A 48 10.536 6.173 3.180 1.00 74.33 H new ATOM 0 HA ALA A 48 8.388 7.025 4.830 1.00 45.25 H new ATOM 0 HB1 ALA A 48 10.211 7.302 6.508 1.00 44.42 H new ATOM 0 HB2 ALA A 48 10.329 5.748 5.650 1.00 44.42 H new ATOM 0 HB3 ALA A 48 11.413 7.090 5.213 1.00 44.42 H new ATOM 236 N ASP A 49 9.632 9.404 3.263 1.00 24.45 N ATOM 237 CA ASP A 49 9.534 10.846 3.029 1.00 41.34 C ATOM 238 C ASP A 49 8.097 11.235 2.638 1.00 52.43 C ATOM 239 O ASP A 49 7.676 12.382 2.809 1.00 44.30 O ATOM 240 CB ASP A 49 10.513 11.257 1.924 1.00 2.23 C ATOM 241 CG ASP A 49 10.510 12.755 1.683 1.00 22.22 C ATOM 242 OD1 ASP A 49 11.085 13.496 2.509 1.00 33.43 O ATOM 243 OD2 ASP A 49 9.929 13.201 0.674 1.00 75.54 O ATOM 0 H ASP A 49 9.898 8.866 2.438 1.00 24.45 H new ATOM 0 HA ASP A 49 9.791 11.370 3.950 1.00 41.34 H new ATOM 0 HB2 ASP A 49 11.519 10.936 2.195 1.00 2.23 H new ATOM 0 HB3 ASP A 49 10.252 10.742 1.000 1.00 2.23 H new ATOM 248 N GLY A 50 7.346 10.262 2.125 1.00 63.21 N ATOM 249 CA GLY A 50 5.979 10.509 1.677 1.00 50.24 C ATOM 250 C GLY A 50 5.827 10.492 0.158 1.00 1.44 C ATOM 251 O GLY A 50 4.725 10.672 -0.369 1.00 14.51 O ATOM 0 H GLY A 50 7.661 9.299 2.010 1.00 63.21 H new ATOM 0 HA2 GLY A 50 5.321 9.755 2.109 1.00 50.24 H new ATOM 0 HA3 GLY A 50 5.649 11.476 2.057 1.00 50.24 H new ATOM 255 N ALA A 51 6.935 10.276 -0.548 1.00 11.54 N ATOM 256 CA ALA A 51 6.926 10.186 -2.017 1.00 32.02 C ATOM 257 C ALA A 51 6.943 8.722 -2.472 1.00 32.24 C ATOM 258 O ALA A 51 7.731 7.922 -1.963 1.00 75.24 O ATOM 259 CB ALA A 51 8.122 10.931 -2.600 1.00 33.50 C ATOM 0 H ALA A 51 7.858 10.159 -0.129 1.00 11.54 H new ATOM 0 HA ALA A 51 6.009 10.649 -2.382 1.00 32.02 H new ATOM 0 HB1 ALA A 51 8.103 10.856 -3.687 1.00 33.50 H new ATOM 0 HB2 ALA A 51 8.075 11.980 -2.308 1.00 33.50 H new ATOM 0 HB3 ALA A 51 9.045 10.490 -2.222 1.00 33.50 H new ATOM 265 N GLU A 52 6.081 8.361 -3.427 1.00 24.11 N ATOM 266 CA GLU A 52 5.983 6.963 -3.853 1.00 10.52 C ATOM 267 C GLU A 52 7.227 6.519 -4.621 1.00 73.32 C ATOM 268 O GLU A 52 7.881 7.304 -5.314 1.00 51.33 O ATOM 269 CB GLU A 52 4.710 6.695 -4.673 1.00 61.04 C ATOM 270 CG GLU A 52 4.713 7.358 -6.025 1.00 1.12 C ATOM 271 CD GLU A 52 3.490 7.023 -6.867 1.00 41.14 C ATOM 272 OE1 GLU A 52 2.356 7.277 -6.410 1.00 54.11 O ATOM 273 OE2 GLU A 52 3.660 6.514 -7.997 1.00 43.20 O ATOM 0 H GLU A 52 5.453 9.003 -3.911 1.00 24.11 H new ATOM 0 HA GLU A 52 5.918 6.366 -2.944 1.00 10.52 H new ATOM 0 HB2 GLU A 52 4.593 5.619 -4.805 1.00 61.04 H new ATOM 0 HB3 GLU A 52 3.845 7.043 -4.109 1.00 61.04 H new ATOM 0 HG2 GLU A 52 4.768 8.438 -5.891 1.00 1.12 H new ATOM 0 HG3 GLU A 52 5.610 7.058 -6.566 1.00 1.12 H new ATOM 280 N ILE A 53 7.544 5.246 -4.477 1.00 42.11 N ATOM 281 CA ILE A 53 8.776 4.667 -5.006 1.00 35.24 C ATOM 282 C ILE A 53 8.492 3.469 -5.918 1.00 52.44 C ATOM 283 O ILE A 53 9.417 2.812 -6.402 1.00 65.24 O ATOM 284 CB ILE A 53 9.665 4.194 -3.835 1.00 34.53 C ATOM 285 CG1 ILE A 53 8.850 3.251 -2.928 1.00 50.44 C ATOM 286 CG2 ILE A 53 10.199 5.396 -3.055 1.00 24.32 C ATOM 287 CD1 ILE A 53 9.585 2.763 -1.703 1.00 14.41 C ATOM 0 H ILE A 53 6.953 4.575 -3.987 1.00 42.11 H new ATOM 0 HA ILE A 53 9.280 5.437 -5.590 1.00 35.24 H new ATOM 0 HB ILE A 53 10.525 3.647 -4.222 1.00 34.53 H new ATOM 0 HG12 ILE A 53 7.945 3.768 -2.610 1.00 50.44 H new ATOM 0 HG13 ILE A 53 8.535 2.388 -3.514 1.00 50.44 H new ATOM 0 HG21 ILE A 53 10.824 5.048 -2.233 1.00 24.32 H new ATOM 0 HG22 ILE A 53 10.791 6.027 -3.719 1.00 24.32 H new ATOM 0 HG23 ILE A 53 9.363 5.972 -2.657 1.00 24.32 H new ATOM 0 HD11 ILE A 53 8.934 2.106 -1.126 1.00 14.41 H new ATOM 0 HD12 ILE A 53 10.476 2.214 -2.008 1.00 14.41 H new ATOM 0 HD13 ILE A 53 9.876 3.616 -1.090 1.00 14.41 H new ATOM 299 N ALA A 54 7.215 3.196 -6.166 1.00 1.43 N ATOM 300 CA ALA A 54 6.831 1.976 -6.883 1.00 13.52 C ATOM 301 C ALA A 54 5.447 2.097 -7.534 1.00 34.25 C ATOM 302 O ALA A 54 4.622 2.913 -7.108 1.00 63.52 O ATOM 303 CB ALA A 54 6.855 0.786 -5.924 1.00 61.32 C ATOM 0 H ALA A 54 6.435 3.791 -5.887 1.00 1.43 H new ATOM 0 HA ALA A 54 7.554 1.823 -7.684 1.00 13.52 H new ATOM 0 HB1 ALA A 54 6.569 -0.119 -6.460 1.00 61.32 H new ATOM 0 HB2 ALA A 54 7.860 0.666 -5.519 1.00 61.32 H new ATOM 0 HB3 ALA A 54 6.153 0.962 -5.109 1.00 61.32 H new ATOM 309 N PRO A 55 5.181 1.293 -8.587 1.00 21.53 N ATOM 310 CA PRO A 55 3.852 1.228 -9.214 1.00 15.22 C ATOM 311 C PRO A 55 2.745 0.869 -8.219 1.00 51.35 C ATOM 312 O PRO A 55 2.958 0.105 -7.278 1.00 32.25 O ATOM 313 CB PRO A 55 3.997 0.119 -10.259 1.00 1.12 C ATOM 314 CG PRO A 55 5.456 0.072 -10.558 1.00 4.23 C ATOM 315 CD PRO A 55 6.148 0.405 -9.265 1.00 22.34 C ATOM 0 HA PRO A 55 3.562 2.193 -9.629 1.00 15.22 H new ATOM 0 HB2 PRO A 55 3.640 -0.837 -9.875 1.00 1.12 H new ATOM 0 HB3 PRO A 55 3.416 0.340 -11.154 1.00 1.12 H new ATOM 0 HG2 PRO A 55 5.750 -0.914 -10.917 1.00 4.23 H new ATOM 0 HG3 PRO A 55 5.719 0.787 -11.338 1.00 4.23 H new ATOM 0 HD2 PRO A 55 6.356 -0.489 -8.677 1.00 22.34 H new ATOM 0 HD3 PRO A 55 7.102 0.903 -9.435 1.00 22.34 H new ATOM 323 N SER A 56 1.562 1.414 -8.447 1.00 61.41 N ATOM 324 CA SER A 56 0.430 1.217 -7.546 1.00 75.40 C ATOM 325 C SER A 56 -0.645 0.324 -8.173 1.00 31.40 C ATOM 326 O SER A 56 -0.800 0.280 -9.397 1.00 35.42 O ATOM 327 CB SER A 56 -0.160 2.575 -7.159 1.00 34.34 C ATOM 328 OG SER A 56 -0.510 3.337 -8.305 1.00 3.03 O ATOM 0 H SER A 56 1.356 2.002 -9.255 1.00 61.41 H new ATOM 0 HA SER A 56 0.791 0.709 -6.652 1.00 75.40 H new ATOM 0 HB2 SER A 56 -1.043 2.425 -6.537 1.00 34.34 H new ATOM 0 HB3 SER A 56 0.562 3.129 -6.559 1.00 34.34 H new ATOM 0 HG SER A 56 -0.132 4.238 -8.227 1.00 3.03 H new ATOM 334 N ASP A 57 -1.398 -0.373 -7.327 1.00 11.41 N ATOM 335 CA ASP A 57 -2.401 -1.344 -7.786 1.00 44.44 C ATOM 336 C ASP A 57 -3.829 -0.843 -7.530 1.00 13.31 C ATOM 337 O ASP A 57 -4.048 0.067 -6.733 1.00 71.41 O ATOM 338 CB ASP A 57 -2.193 -2.694 -7.083 1.00 35.51 C ATOM 339 CG ASP A 57 -0.850 -3.325 -7.412 1.00 25.41 C ATOM 340 OD1 ASP A 57 -0.659 -3.758 -8.572 1.00 10.13 O ATOM 341 OD2 ASP A 57 0.018 -3.401 -6.520 1.00 70.33 O ATOM 0 H ASP A 57 -1.336 -0.286 -6.313 1.00 11.41 H new ATOM 0 HA ASP A 57 -2.272 -1.468 -8.861 1.00 44.44 H new ATOM 0 HB2 ASP A 57 -2.269 -2.553 -6.005 1.00 35.51 H new ATOM 0 HB3 ASP A 57 -2.992 -3.377 -7.373 1.00 35.51 H new ATOM 346 N THR A 58 -4.797 -1.446 -8.215 1.00 23.21 N ATOM 347 CA THR A 58 -6.213 -1.114 -8.018 1.00 62.13 C ATOM 348 C THR A 58 -7.050 -2.386 -7.808 1.00 14.40 C ATOM 349 O THR A 58 -7.358 -3.108 -8.758 1.00 1.12 O ATOM 350 CB THR A 58 -6.783 -0.323 -9.223 1.00 62.35 C ATOM 351 OG1 THR A 58 -6.045 0.896 -9.417 1.00 25.03 O ATOM 352 CG2 THR A 58 -8.259 0.008 -9.017 1.00 13.13 C ATOM 0 H THR A 58 -4.630 -2.170 -8.914 1.00 23.21 H new ATOM 0 HA THR A 58 -6.273 -0.489 -7.127 1.00 62.13 H new ATOM 0 HB THR A 58 -6.685 -0.953 -10.107 1.00 62.35 H new ATOM 0 HG1 THR A 58 -6.415 1.384 -10.182 1.00 25.03 H new ATOM 0 HG21 THR A 58 -8.631 0.563 -9.878 1.00 13.13 H new ATOM 0 HG22 THR A 58 -8.827 -0.916 -8.907 1.00 13.13 H new ATOM 0 HG23 THR A 58 -8.374 0.614 -8.118 1.00 13.13 H new ATOM 360 N LEU A 59 -7.422 -2.647 -6.560 1.00 44.11 N ATOM 361 CA LEU A 59 -8.199 -3.839 -6.203 1.00 23.24 C ATOM 362 C LEU A 59 -9.710 -3.611 -6.382 1.00 32.52 C ATOM 363 O LEU A 59 -10.238 -2.556 -6.026 1.00 42.22 O ATOM 364 CB LEU A 59 -7.908 -4.238 -4.747 1.00 54.23 C ATOM 365 CG LEU A 59 -6.438 -4.570 -4.433 1.00 31.21 C ATOM 366 CD1 LEU A 59 -6.257 -4.868 -2.945 1.00 13.15 C ATOM 367 CD2 LEU A 59 -5.954 -5.746 -5.281 1.00 62.53 C ATOM 0 H LEU A 59 -7.197 -2.045 -5.768 1.00 44.11 H new ATOM 0 HA LEU A 59 -7.898 -4.642 -6.876 1.00 23.24 H new ATOM 0 HB2 LEU A 59 -8.226 -3.424 -4.095 1.00 54.23 H new ATOM 0 HB3 LEU A 59 -8.520 -5.105 -4.497 1.00 54.23 H new ATOM 0 HG LEU A 59 -5.833 -3.699 -4.683 1.00 31.21 H new ATOM 0 HD11 LEU A 59 -5.211 -5.100 -2.745 1.00 13.15 H new ATOM 0 HD12 LEU A 59 -6.554 -3.997 -2.361 1.00 13.15 H new ATOM 0 HD13 LEU A 59 -6.877 -5.720 -2.666 1.00 13.15 H new ATOM 0 HD21 LEU A 59 -4.913 -5.963 -5.042 1.00 62.53 H new ATOM 0 HD22 LEU A 59 -6.565 -6.623 -5.069 1.00 62.53 H new ATOM 0 HD23 LEU A 59 -6.038 -5.492 -6.338 1.00 62.53 H new ATOM 379 N THR A 60 -10.396 -4.610 -6.937 1.00 23.22 N ATOM 380 CA THR A 60 -11.861 -4.561 -7.102 1.00 70.35 C ATOM 381 C THR A 60 -12.556 -5.574 -6.182 1.00 4.00 C ATOM 382 O THR A 60 -13.786 -5.602 -6.080 1.00 72.32 O ATOM 383 CB THR A 60 -12.272 -4.843 -8.569 1.00 14.22 C ATOM 384 OG1 THR A 60 -13.703 -4.764 -8.722 1.00 53.40 O ATOM 385 CG2 THR A 60 -11.783 -6.216 -9.025 1.00 1.32 C ATOM 0 H THR A 60 -9.966 -5.468 -7.283 1.00 23.22 H new ATOM 0 HA THR A 60 -12.178 -3.554 -6.831 1.00 70.35 H new ATOM 0 HB THR A 60 -11.804 -4.081 -9.192 1.00 14.22 H new ATOM 0 HG1 THR A 60 -14.137 -5.069 -7.898 1.00 53.40 H new ATOM 0 HG21 THR A 60 -12.086 -6.386 -10.058 1.00 1.32 H new ATOM 0 HG22 THR A 60 -10.696 -6.257 -8.955 1.00 1.32 H new ATOM 0 HG23 THR A 60 -12.217 -6.987 -8.388 1.00 1.32 H new ATOM 393 N ASP A 61 -11.756 -6.411 -5.527 1.00 32.12 N ATOM 394 CA ASP A 61 -12.258 -7.433 -4.607 1.00 4.53 C ATOM 395 C ASP A 61 -12.898 -6.809 -3.359 1.00 34.35 C ATOM 396 O ASP A 61 -12.312 -5.923 -2.732 1.00 31.51 O ATOM 397 CB ASP A 61 -11.101 -8.345 -4.194 1.00 62.01 C ATOM 398 CG ASP A 61 -10.441 -8.995 -5.392 1.00 4.44 C ATOM 399 OD1 ASP A 61 -9.643 -8.318 -6.075 1.00 53.51 O ATOM 400 OD2 ASP A 61 -10.728 -10.180 -5.675 1.00 3.12 O ATOM 0 H ASP A 61 -10.740 -6.401 -5.618 1.00 32.12 H new ATOM 0 HA ASP A 61 -13.029 -8.008 -5.120 1.00 4.53 H new ATOM 0 HB2 ASP A 61 -10.361 -7.766 -3.641 1.00 62.01 H new ATOM 0 HB3 ASP A 61 -11.470 -9.117 -3.519 1.00 62.01 H new ATOM 405 N TYR A 62 -14.090 -7.285 -2.997 1.00 24.32 N ATOM 406 CA TYR A 62 -14.794 -6.789 -1.809 1.00 63.03 C ATOM 407 C TYR A 62 -13.890 -6.864 -0.566 1.00 3.12 C ATOM 408 O TYR A 62 -13.770 -5.904 0.187 1.00 62.32 O ATOM 409 CB TYR A 62 -16.086 -7.581 -1.580 1.00 63.12 C ATOM 410 CG TYR A 62 -16.884 -7.116 -0.374 1.00 21.35 C ATOM 411 CD1 TYR A 62 -17.757 -6.037 -0.463 1.00 12.21 C ATOM 412 CD2 TYR A 62 -16.763 -7.761 0.850 1.00 41.02 C ATOM 413 CE1 TYR A 62 -18.487 -5.619 0.633 1.00 21.41 C ATOM 414 CE2 TYR A 62 -17.485 -7.348 1.950 1.00 41.34 C ATOM 415 CZ TYR A 62 -18.347 -6.275 1.838 1.00 72.42 C ATOM 416 OH TYR A 62 -19.083 -5.860 2.928 1.00 12.54 O ATOM 0 H TYR A 62 -14.590 -8.013 -3.508 1.00 24.32 H new ATOM 0 HA TYR A 62 -15.053 -5.744 -1.980 1.00 63.03 H new ATOM 0 HB2 TYR A 62 -16.711 -7.504 -2.470 1.00 63.12 H new ATOM 0 HB3 TYR A 62 -15.838 -8.635 -1.455 1.00 63.12 H new ATOM 0 HD1 TYR A 62 -17.866 -5.518 -1.404 1.00 12.21 H new ATOM 0 HD2 TYR A 62 -16.091 -8.602 0.942 1.00 41.02 H new ATOM 0 HE1 TYR A 62 -19.164 -4.782 0.546 1.00 21.41 H new ATOM 0 HE2 TYR A 62 -17.377 -7.861 2.894 1.00 41.34 H new ATOM 0 HH TYR A 62 -18.871 -6.425 3.700 1.00 12.54 H new ATOM 426 N HIS A 63 -13.263 -8.012 -0.349 1.00 53.43 N ATOM 427 CA HIS A 63 -12.239 -8.136 0.689 1.00 43.44 C ATOM 428 C HIS A 63 -10.870 -7.710 0.154 1.00 20.21 C ATOM 429 O HIS A 63 -10.111 -8.537 -0.357 1.00 23.05 O ATOM 430 CB HIS A 63 -12.155 -9.574 1.211 1.00 31.05 C ATOM 431 CG HIS A 63 -13.175 -9.904 2.242 1.00 32.44 C ATOM 432 ND1 HIS A 63 -13.802 -11.124 2.312 1.00 63.31 N ATOM 433 CD2 HIS A 63 -13.634 -9.186 3.291 1.00 4.11 C ATOM 434 CE1 HIS A 63 -14.602 -11.146 3.352 1.00 30.12 C ATOM 435 NE2 HIS A 63 -14.524 -9.982 3.965 1.00 72.30 N ATOM 0 H HIS A 63 -13.441 -8.869 -0.873 1.00 53.43 H new ATOM 0 HA HIS A 63 -12.524 -7.478 1.510 1.00 43.44 H new ATOM 0 HB2 HIS A 63 -12.266 -10.261 0.372 1.00 31.05 H new ATOM 0 HB3 HIS A 63 -11.163 -9.740 1.630 1.00 31.05 H new ATOM 0 HD2 HIS A 63 -13.353 -8.176 3.550 1.00 4.11 H new ATOM 0 HE1 HIS A 63 -15.220 -11.978 3.655 1.00 30.12 H new ATOM 0 HE2 HIS A 63 -15.041 -9.717 4.803 1.00 72.30 H new ATOM 444 N TYR A 64 -10.557 -6.424 0.252 1.00 41.40 N ATOM 445 CA TYR A 64 -9.253 -5.943 -0.187 1.00 43.44 C ATOM 446 C TYR A 64 -8.175 -6.298 0.848 1.00 51.34 C ATOM 447 O TYR A 64 -8.029 -5.649 1.883 1.00 22.11 O ATOM 448 CB TYR A 64 -9.275 -4.428 -0.491 1.00 4.32 C ATOM 449 CG TYR A 64 -9.557 -3.519 0.700 1.00 44.51 C ATOM 450 CD1 TYR A 64 -10.859 -3.259 1.117 1.00 14.22 C ATOM 451 CD2 TYR A 64 -8.517 -2.902 1.394 1.00 50.44 C ATOM 452 CE1 TYR A 64 -11.113 -2.422 2.189 1.00 62.23 C ATOM 453 CE2 TYR A 64 -8.768 -2.067 2.465 1.00 44.22 C ATOM 454 CZ TYR A 64 -10.065 -1.830 2.858 1.00 23.11 C ATOM 455 OH TYR A 64 -10.321 -0.996 3.929 1.00 12.13 O ATOM 0 H TYR A 64 -11.177 -5.705 0.625 1.00 41.40 H new ATOM 0 HA TYR A 64 -9.004 -6.446 -1.121 1.00 43.44 H new ATOM 0 HB2 TYR A 64 -8.312 -4.148 -0.919 1.00 4.32 H new ATOM 0 HB3 TYR A 64 -10.030 -4.240 -1.255 1.00 4.32 H new ATOM 0 HD1 TYR A 64 -11.685 -3.718 0.595 1.00 14.22 H new ATOM 0 HD2 TYR A 64 -7.497 -3.080 1.088 1.00 50.44 H new ATOM 0 HE1 TYR A 64 -12.130 -2.234 2.500 1.00 62.23 H new ATOM 0 HE2 TYR A 64 -7.949 -1.601 2.992 1.00 44.22 H new ATOM 0 HH TYR A 64 -9.600 -0.337 4.010 1.00 12.13 H new ATOM 465 N VAL A 65 -7.462 -7.385 0.587 1.00 23.14 N ATOM 466 CA VAL A 65 -6.343 -7.797 1.432 1.00 13.24 C ATOM 467 C VAL A 65 -5.027 -7.600 0.660 1.00 30.11 C ATOM 468 O VAL A 65 -4.727 -8.338 -0.282 1.00 64.23 O ATOM 469 CB VAL A 65 -6.509 -9.277 1.874 1.00 75.21 C ATOM 470 CG1 VAL A 65 -5.389 -9.698 2.825 1.00 45.35 C ATOM 471 CG2 VAL A 65 -7.894 -9.507 2.509 1.00 23.10 C ATOM 0 H VAL A 65 -7.638 -8.002 -0.206 1.00 23.14 H new ATOM 0 HA VAL A 65 -6.324 -7.183 2.332 1.00 13.24 H new ATOM 0 HB VAL A 65 -6.439 -9.903 0.985 1.00 75.21 H new ATOM 0 HG11 VAL A 65 -5.532 -10.738 3.117 1.00 45.35 H new ATOM 0 HG12 VAL A 65 -4.427 -9.591 2.324 1.00 45.35 H new ATOM 0 HG13 VAL A 65 -5.409 -9.066 3.713 1.00 45.35 H new ATOM 0 HG21 VAL A 65 -7.987 -10.550 2.811 1.00 23.10 H new ATOM 0 HG22 VAL A 65 -8.005 -8.865 3.383 1.00 23.10 H new ATOM 0 HG23 VAL A 65 -8.671 -9.268 1.783 1.00 23.10 H new ATOM 481 N SER A 66 -4.245 -6.598 1.061 1.00 71.03 N ATOM 482 CA SER A 66 -3.079 -6.156 0.275 1.00 12.14 C ATOM 483 C SER A 66 -1.754 -6.775 0.755 1.00 32.31 C ATOM 484 O SER A 66 -1.706 -7.485 1.764 1.00 30.31 O ATOM 485 CB SER A 66 -2.981 -4.626 0.308 1.00 72.11 C ATOM 486 OG SER A 66 -1.836 -4.169 -0.393 1.00 72.45 O ATOM 0 H SER A 66 -4.392 -6.074 1.923 1.00 71.03 H new ATOM 0 HA SER A 66 -3.236 -6.504 -0.746 1.00 12.14 H new ATOM 0 HB2 SER A 66 -3.878 -4.192 -0.134 1.00 72.11 H new ATOM 0 HB3 SER A 66 -2.938 -4.284 1.342 1.00 72.11 H new ATOM 0 HG SER A 66 -1.128 -3.947 0.247 1.00 72.45 H new ATOM 492 N THR A 67 -0.677 -6.492 0.015 1.00 72.03 N ATOM 493 CA THR A 67 0.652 -7.065 0.291 1.00 72.53 C ATOM 494 C THR A 67 1.777 -6.055 0.009 1.00 2.44 C ATOM 495 O THR A 67 1.727 -5.319 -0.976 1.00 74.42 O ATOM 496 CB THR A 67 0.922 -8.322 -0.576 1.00 72.02 C ATOM 497 OG1 THR A 67 0.846 -7.986 -1.973 1.00 1.34 O ATOM 498 CG2 THR A 67 -0.071 -9.439 -0.268 1.00 31.54 C ATOM 0 H THR A 67 -0.697 -5.864 -0.788 1.00 72.03 H new ATOM 0 HA THR A 67 0.648 -7.332 1.348 1.00 72.53 H new ATOM 0 HB THR A 67 1.924 -8.678 -0.336 1.00 72.02 H new ATOM 0 HG1 THR A 67 1.020 -8.786 -2.512 1.00 1.34 H new ATOM 0 HG21 THR A 67 0.149 -10.304 -0.894 1.00 31.54 H new ATOM 0 HG22 THR A 67 0.012 -9.720 0.782 1.00 31.54 H new ATOM 0 HG23 THR A 67 -1.084 -9.092 -0.471 1.00 31.54 H new ATOM 506 N PRO A 68 2.812 -6.004 0.874 1.00 22.21 N ATOM 507 CA PRO A 68 4.006 -5.174 0.628 1.00 33.02 C ATOM 508 C PRO A 68 4.945 -5.792 -0.431 1.00 4.53 C ATOM 509 O PRO A 68 5.442 -6.908 -0.258 1.00 24.30 O ATOM 510 CB PRO A 68 4.691 -5.145 2.000 1.00 21.35 C ATOM 511 CG PRO A 68 4.298 -6.433 2.645 1.00 64.25 C ATOM 512 CD PRO A 68 2.899 -6.727 2.164 1.00 42.12 C ATOM 0 HA PRO A 68 3.750 -4.189 0.236 1.00 33.02 H new ATOM 0 HB2 PRO A 68 5.774 -5.066 1.901 1.00 21.35 H new ATOM 0 HB3 PRO A 68 4.361 -4.290 2.590 1.00 21.35 H new ATOM 0 HG2 PRO A 68 4.983 -7.234 2.367 1.00 64.25 H new ATOM 0 HG3 PRO A 68 4.328 -6.351 3.731 1.00 64.25 H new ATOM 0 HD2 PRO A 68 2.737 -7.797 2.035 1.00 42.12 H new ATOM 0 HD3 PRO A 68 2.150 -6.374 2.872 1.00 42.12 H new ATOM 520 N LYS A 69 5.180 -5.070 -1.529 1.00 11.31 N ATOM 521 CA LYS A 69 6.070 -5.555 -2.598 1.00 61.24 C ATOM 522 C LYS A 69 7.548 -5.515 -2.176 1.00 45.33 C ATOM 523 O LYS A 69 7.985 -4.584 -1.495 1.00 54.14 O ATOM 524 CB LYS A 69 5.906 -4.708 -3.873 1.00 74.43 C ATOM 525 CG LYS A 69 4.502 -4.696 -4.463 1.00 22.41 C ATOM 526 CD LYS A 69 4.484 -3.994 -5.823 1.00 24.53 C ATOM 527 CE LYS A 69 3.070 -3.760 -6.342 1.00 14.32 C ATOM 528 NZ LYS A 69 2.282 -5.016 -6.461 1.00 43.03 N ATOM 0 H LYS A 69 4.771 -4.152 -1.705 1.00 11.31 H new ATOM 0 HA LYS A 69 5.784 -6.588 -2.794 1.00 61.24 H new ATOM 0 HB2 LYS A 69 6.198 -3.682 -3.649 1.00 74.43 H new ATOM 0 HB3 LYS A 69 6.598 -5.079 -4.629 1.00 74.43 H new ATOM 0 HG2 LYS A 69 4.141 -5.719 -4.573 1.00 22.41 H new ATOM 0 HG3 LYS A 69 3.821 -4.189 -3.779 1.00 22.41 H new ATOM 0 HD2 LYS A 69 5.000 -3.037 -5.741 1.00 24.53 H new ATOM 0 HD3 LYS A 69 5.038 -4.594 -6.545 1.00 24.53 H new ATOM 0 HE2 LYS A 69 2.552 -3.074 -5.672 1.00 14.32 H new ATOM 0 HE3 LYS A 69 3.122 -3.276 -7.317 1.00 14.32 H new ATOM 0 HZ1 LYS A 69 1.297 -4.786 -6.703 1.00 43.03 H new ATOM 0 HZ2 LYS A 69 2.692 -5.614 -7.207 1.00 43.03 H new ATOM 0 HZ3 LYS A 69 2.305 -5.528 -5.556 1.00 43.03 H new ATOM 542 N ASP A 70 8.314 -6.523 -2.593 1.00 52.52 N ATOM 543 CA ASP A 70 9.764 -6.524 -2.383 1.00 21.53 C ATOM 544 C ASP A 70 10.440 -5.468 -3.281 1.00 10.41 C ATOM 545 O ASP A 70 10.874 -5.765 -4.397 1.00 55.33 O ATOM 546 CB ASP A 70 10.339 -7.922 -2.659 1.00 63.44 C ATOM 547 CG ASP A 70 11.856 -7.974 -2.540 1.00 44.34 C ATOM 548 OD1 ASP A 70 12.380 -7.766 -1.425 1.00 63.31 O ATOM 549 OD2 ASP A 70 12.531 -8.245 -3.562 1.00 63.12 O ATOM 0 H ASP A 70 7.957 -7.347 -3.077 1.00 52.52 H new ATOM 0 HA ASP A 70 9.967 -6.266 -1.344 1.00 21.53 H new ATOM 0 HB2 ASP A 70 9.900 -8.634 -1.960 1.00 63.44 H new ATOM 0 HB3 ASP A 70 10.047 -8.238 -3.661 1.00 63.44 H new ATOM 554 N ILE A 71 10.481 -4.229 -2.801 1.00 3.43 N ATOM 555 CA ILE A 71 11.087 -3.123 -3.548 1.00 71.13 C ATOM 556 C ILE A 71 12.617 -3.098 -3.360 1.00 52.34 C ATOM 557 O ILE A 71 13.110 -3.061 -2.229 1.00 22.32 O ATOM 558 CB ILE A 71 10.485 -1.763 -3.105 1.00 23.23 C ATOM 559 CG1 ILE A 71 8.949 -1.797 -3.204 1.00 43.10 C ATOM 560 CG2 ILE A 71 11.049 -0.619 -3.948 1.00 1.15 C ATOM 561 CD1 ILE A 71 8.271 -0.531 -2.714 1.00 72.24 C ATOM 0 H ILE A 71 10.101 -3.961 -1.893 1.00 3.43 H new ATOM 0 HA ILE A 71 10.867 -3.282 -4.604 1.00 71.13 H new ATOM 0 HB ILE A 71 10.763 -1.590 -2.065 1.00 23.23 H new ATOM 0 HG12 ILE A 71 8.666 -1.970 -4.242 1.00 43.10 H new ATOM 0 HG13 ILE A 71 8.577 -2.643 -2.627 1.00 43.10 H new ATOM 0 HG21 ILE A 71 10.613 0.324 -3.620 1.00 1.15 H new ATOM 0 HG22 ILE A 71 12.132 -0.579 -3.829 1.00 1.15 H new ATOM 0 HG23 ILE A 71 10.805 -0.786 -4.997 1.00 1.15 H new ATOM 0 HD11 ILE A 71 7.191 -0.634 -2.817 1.00 72.24 H new ATOM 0 HD12 ILE A 71 8.522 -0.366 -1.666 1.00 72.24 H new ATOM 0 HD13 ILE A 71 8.613 0.317 -3.307 1.00 72.24 H new ATOM 573 N PRO A 72 13.392 -3.123 -4.467 1.00 11.53 N ATOM 574 CA PRO A 72 14.867 -3.152 -4.409 1.00 10.12 C ATOM 575 C PRO A 72 15.468 -1.975 -3.621 1.00 32.22 C ATOM 576 O PRO A 72 15.328 -0.812 -4.016 1.00 21.22 O ATOM 577 CB PRO A 72 15.293 -3.088 -5.889 1.00 2.33 C ATOM 578 CG PRO A 72 14.084 -2.618 -6.631 1.00 23.30 C ATOM 579 CD PRO A 72 12.902 -3.129 -5.857 1.00 12.21 C ATOM 0 HA PRO A 72 15.224 -4.039 -3.886 1.00 10.12 H new ATOM 0 HB2 PRO A 72 16.130 -2.403 -6.028 1.00 2.33 H new ATOM 0 HB3 PRO A 72 15.618 -4.065 -6.247 1.00 2.33 H new ATOM 0 HG2 PRO A 72 14.066 -1.530 -6.699 1.00 23.30 H new ATOM 0 HG3 PRO A 72 14.078 -3.001 -7.651 1.00 23.30 H new ATOM 0 HD2 PRO A 72 12.030 -2.487 -5.981 1.00 12.21 H new ATOM 0 HD3 PRO A 72 12.610 -4.129 -6.178 1.00 12.21 H new ATOM 587 N GLY A 73 16.135 -2.285 -2.507 1.00 14.44 N ATOM 588 CA GLY A 73 16.783 -1.255 -1.701 1.00 52.11 C ATOM 589 C GLY A 73 15.828 -0.522 -0.758 1.00 15.44 C ATOM 590 O GLY A 73 16.154 0.554 -0.253 1.00 43.12 O ATOM 0 H GLY A 73 16.239 -3.234 -2.147 1.00 14.44 H new ATOM 0 HA2 GLY A 73 17.579 -1.713 -1.114 1.00 52.11 H new ATOM 0 HA3 GLY A 73 17.253 -0.529 -2.364 1.00 52.11 H new ATOM 594 N TYR A 74 14.649 -1.097 -0.512 1.00 2.34 N ATOM 595 CA TYR A 74 13.666 -0.482 0.390 1.00 14.35 C ATOM 596 C TYR A 74 13.172 -1.444 1.484 1.00 54.02 C ATOM 597 O TYR A 74 12.931 -2.627 1.245 1.00 43.50 O ATOM 598 CB TYR A 74 12.488 0.083 -0.406 1.00 44.34 C ATOM 599 CG TYR A 74 12.803 1.420 -1.047 1.00 75.14 C ATOM 600 CD1 TYR A 74 13.383 1.500 -2.309 1.00 30.12 C ATOM 601 CD2 TYR A 74 12.525 2.604 -0.379 1.00 62.43 C ATOM 602 CE1 TYR A 74 13.677 2.722 -2.881 1.00 1.24 C ATOM 603 CE2 TYR A 74 12.813 3.825 -0.946 1.00 41.32 C ATOM 604 CZ TYR A 74 13.385 3.881 -2.197 1.00 63.51 C ATOM 605 OH TYR A 74 13.675 5.105 -2.758 1.00 35.55 O ATOM 0 H TYR A 74 14.350 -1.982 -0.921 1.00 2.34 H new ATOM 0 HA TYR A 74 14.176 0.334 0.902 1.00 14.35 H new ATOM 0 HB2 TYR A 74 12.204 -0.629 -1.181 1.00 44.34 H new ATOM 0 HB3 TYR A 74 11.628 0.195 0.255 1.00 44.34 H new ATOM 0 HD1 TYR A 74 13.607 0.592 -2.850 1.00 30.12 H new ATOM 0 HD2 TYR A 74 12.075 2.567 0.602 1.00 62.43 H new ATOM 0 HE1 TYR A 74 14.133 2.768 -3.859 1.00 1.24 H new ATOM 0 HE2 TYR A 74 12.591 4.736 -0.411 1.00 41.32 H new ATOM 0 HH TYR A 74 12.884 5.682 -2.710 1.00 35.55 H new ATOM 615 N LYS A 75 13.034 -0.893 2.685 1.00 0.41 N ATOM 616 CA LYS A 75 12.659 -1.636 3.891 1.00 43.54 C ATOM 617 C LYS A 75 11.297 -1.175 4.435 1.00 21.22 C ATOM 618 O LYS A 75 11.126 -0.009 4.788 1.00 11.53 O ATOM 619 CB LYS A 75 13.747 -1.401 4.951 1.00 74.20 C ATOM 620 CG LYS A 75 13.409 -1.886 6.355 1.00 41.50 C ATOM 621 CD LYS A 75 13.235 -3.397 6.423 1.00 13.20 C ATOM 622 CE LYS A 75 13.126 -3.866 7.864 1.00 20.31 C ATOM 623 NZ LYS A 75 11.972 -3.245 8.572 1.00 71.11 N ATOM 0 H LYS A 75 13.182 0.102 2.855 1.00 0.41 H new ATOM 0 HA LYS A 75 12.573 -2.695 3.648 1.00 43.54 H new ATOM 0 HB2 LYS A 75 14.661 -1.897 4.624 1.00 74.20 H new ATOM 0 HB3 LYS A 75 13.962 -0.333 4.996 1.00 74.20 H new ATOM 0 HG2 LYS A 75 14.200 -1.583 7.041 1.00 41.50 H new ATOM 0 HG3 LYS A 75 12.492 -1.402 6.692 1.00 41.50 H new ATOM 0 HD2 LYS A 75 12.341 -3.689 5.873 1.00 13.20 H new ATOM 0 HD3 LYS A 75 14.081 -3.887 5.940 1.00 13.20 H new ATOM 0 HE2 LYS A 75 13.021 -4.951 7.884 1.00 20.31 H new ATOM 0 HE3 LYS A 75 14.048 -3.625 8.394 1.00 20.31 H new ATOM 0 HZ1 LYS A 75 11.587 -3.918 9.265 1.00 71.11 H new ATOM 0 HZ2 LYS A 75 12.289 -2.385 9.064 1.00 71.11 H new ATOM 0 HZ3 LYS A 75 11.234 -2.997 7.882 1.00 71.11 H new ATOM 637 N LEU A 76 10.332 -2.084 4.520 1.00 15.34 N ATOM 638 CA LEU A 76 9.021 -1.752 5.089 1.00 64.43 C ATOM 639 C LEU A 76 9.132 -1.474 6.599 1.00 35.40 C ATOM 640 O LEU A 76 9.661 -2.291 7.359 1.00 32.42 O ATOM 641 CB LEU A 76 8.017 -2.886 4.840 1.00 62.41 C ATOM 642 CG LEU A 76 6.598 -2.626 5.375 1.00 33.31 C ATOM 643 CD1 LEU A 76 5.904 -1.523 4.575 1.00 30.34 C ATOM 644 CD2 LEU A 76 5.776 -3.914 5.372 1.00 10.01 C ATOM 0 H LEU A 76 10.426 -3.050 4.206 1.00 15.34 H new ATOM 0 HA LEU A 76 8.663 -0.850 4.593 1.00 64.43 H new ATOM 0 HB2 LEU A 76 7.957 -3.069 3.767 1.00 62.41 H new ATOM 0 HB3 LEU A 76 8.400 -3.798 5.298 1.00 62.41 H new ATOM 0 HG LEU A 76 6.680 -2.283 6.406 1.00 33.31 H new ATOM 0 HD11 LEU A 76 4.903 -1.359 4.974 1.00 30.34 H new ATOM 0 HD12 LEU A 76 6.480 -0.601 4.651 1.00 30.34 H new ATOM 0 HD13 LEU A 76 5.834 -1.822 3.529 1.00 30.34 H new ATOM 0 HD21 LEU A 76 4.776 -3.708 5.754 1.00 10.01 H new ATOM 0 HD22 LEU A 76 5.704 -4.297 4.354 1.00 10.01 H new ATOM 0 HD23 LEU A 76 6.261 -4.657 6.006 1.00 10.01 H new ATOM 656 N ARG A 77 8.642 -0.311 7.026 1.00 25.21 N ATOM 657 CA ARG A 77 8.679 0.075 8.443 1.00 1.33 C ATOM 658 C ARG A 77 7.367 -0.259 9.159 1.00 64.35 C ATOM 659 O ARG A 77 7.370 -0.692 10.315 1.00 21.23 O ATOM 660 CB ARG A 77 8.975 1.575 8.573 1.00 13.11 C ATOM 661 CG ARG A 77 8.020 2.470 7.791 1.00 11.13 C ATOM 662 CD ARG A 77 8.429 3.941 7.852 1.00 73.41 C ATOM 663 NE ARG A 77 8.099 4.576 9.128 1.00 25.11 N ATOM 664 CZ ARG A 77 8.568 5.735 9.505 1.00 32.24 C ATOM 665 NH1 ARG A 77 9.454 6.345 8.784 1.00 14.33 N ATOM 666 NH2 ARG A 77 8.171 6.278 10.609 1.00 11.25 N ATOM 0 H ARG A 77 8.214 0.383 6.414 1.00 25.21 H new ATOM 0 HA ARG A 77 9.474 -0.498 8.919 1.00 1.33 H new ATOM 0 HB2 ARG A 77 8.934 1.852 9.626 1.00 13.11 H new ATOM 0 HB3 ARG A 77 9.993 1.764 8.233 1.00 13.11 H new ATOM 0 HG2 ARG A 77 7.990 2.146 6.751 1.00 11.13 H new ATOM 0 HG3 ARG A 77 7.011 2.358 8.189 1.00 11.13 H new ATOM 0 HD2 ARG A 77 9.502 4.021 7.680 1.00 73.41 H new ATOM 0 HD3 ARG A 77 7.936 4.483 7.045 1.00 73.41 H new ATOM 0 HE ARG A 77 7.466 4.085 9.760 1.00 25.11 H new ATOM 0 HH11 ARG A 77 9.788 5.920 7.919 1.00 14.33 H new ATOM 0 HH12 ARG A 77 9.818 7.250 9.081 1.00 14.33 H new ATOM 0 HH21 ARG A 77 7.485 5.801 11.194 1.00 11.25 H new ATOM 0 HH22 ARG A 77 8.543 7.184 10.895 1.00 11.25 H new ATOM 680 N GLU A 78 6.247 -0.066 8.468 1.00 23.51 N ATOM 681 CA GLU A 78 4.928 -0.243 9.076 1.00 75.22 C ATOM 682 C GLU A 78 3.858 -0.583 8.027 1.00 20.51 C ATOM 683 O GLU A 78 3.828 -0.006 6.935 1.00 34.25 O ATOM 684 CB GLU A 78 4.539 1.032 9.845 1.00 25.40 C ATOM 685 CG GLU A 78 4.483 2.285 8.972 1.00 65.24 C ATOM 686 CD GLU A 78 4.432 3.572 9.783 1.00 13.03 C ATOM 687 OE1 GLU A 78 3.330 3.985 10.195 1.00 60.42 O ATOM 688 OE2 GLU A 78 5.498 4.181 10.005 1.00 73.33 O ATOM 0 H GLU A 78 6.224 0.213 7.487 1.00 23.51 H new ATOM 0 HA GLU A 78 4.983 -1.084 9.767 1.00 75.22 H new ATOM 0 HB2 GLU A 78 3.565 0.881 10.311 1.00 25.40 H new ATOM 0 HB3 GLU A 78 5.256 1.193 10.650 1.00 25.40 H new ATOM 0 HG2 GLU A 78 5.357 2.307 8.321 1.00 65.24 H new ATOM 0 HG3 GLU A 78 3.606 2.233 8.327 1.00 65.24 H new ATOM 695 N ILE A 79 3.003 -1.542 8.360 1.00 64.54 N ATOM 696 CA ILE A 79 1.865 -1.898 7.519 1.00 12.52 C ATOM 697 C ILE A 79 0.645 -1.035 7.885 1.00 25.43 C ATOM 698 O ILE A 79 0.191 -1.049 9.032 1.00 52.35 O ATOM 699 CB ILE A 79 1.514 -3.404 7.664 1.00 34.24 C ATOM 700 CG1 ILE A 79 2.666 -4.272 7.128 1.00 52.53 C ATOM 701 CG2 ILE A 79 0.210 -3.731 6.942 1.00 51.05 C ATOM 702 CD1 ILE A 79 2.416 -5.764 7.225 1.00 63.12 C ATOM 0 H ILE A 79 3.077 -2.093 9.215 1.00 64.54 H new ATOM 0 HA ILE A 79 2.138 -1.710 6.481 1.00 12.52 H new ATOM 0 HB ILE A 79 1.375 -3.625 8.722 1.00 34.24 H new ATOM 0 HG12 ILE A 79 2.847 -4.012 6.085 1.00 52.53 H new ATOM 0 HG13 ILE A 79 3.575 -4.031 7.679 1.00 52.53 H new ATOM 0 HG21 ILE A 79 -0.014 -4.791 7.058 1.00 51.05 H new ATOM 0 HG22 ILE A 79 -0.600 -3.140 7.369 1.00 51.05 H new ATOM 0 HG23 ILE A 79 0.312 -3.496 5.883 1.00 51.05 H new ATOM 0 HD11 ILE A 79 3.275 -6.304 6.826 1.00 63.12 H new ATOM 0 HD12 ILE A 79 2.266 -6.041 8.269 1.00 63.12 H new ATOM 0 HD13 ILE A 79 1.527 -6.022 6.650 1.00 63.12 H new ATOM 714 N PRO A 80 0.098 -0.272 6.916 1.00 50.03 N ATOM 715 CA PRO A 80 -1.016 0.667 7.158 1.00 71.05 C ATOM 716 C PRO A 80 -2.261 0.008 7.780 1.00 33.43 C ATOM 717 O PRO A 80 -2.551 -1.168 7.540 1.00 11.52 O ATOM 718 CB PRO A 80 -1.345 1.204 5.751 1.00 55.05 C ATOM 719 CG PRO A 80 -0.720 0.231 4.806 1.00 30.24 C ATOM 720 CD PRO A 80 0.516 -0.257 5.503 1.00 13.54 C ATOM 0 HA PRO A 80 -0.729 1.433 7.878 1.00 71.05 H new ATOM 0 HB2 PRO A 80 -2.422 1.268 5.596 1.00 55.05 H new ATOM 0 HB3 PRO A 80 -0.942 2.207 5.608 1.00 55.05 H new ATOM 0 HG2 PRO A 80 -1.398 -0.593 4.584 1.00 30.24 H new ATOM 0 HG3 PRO A 80 -0.475 0.707 3.856 1.00 30.24 H new ATOM 0 HD2 PRO A 80 0.813 -1.247 5.157 1.00 13.54 H new ATOM 0 HD3 PRO A 80 1.365 0.407 5.337 1.00 13.54 H new ATOM 728 N HIS A 81 -3.005 0.778 8.578 1.00 64.21 N ATOM 729 CA HIS A 81 -4.260 0.295 9.172 1.00 0.25 C ATOM 730 C HIS A 81 -5.252 -0.148 8.083 1.00 63.03 C ATOM 731 O HIS A 81 -6.105 -1.008 8.303 1.00 62.24 O ATOM 732 CB HIS A 81 -4.895 1.388 10.050 1.00 43.44 C ATOM 733 CG HIS A 81 -5.399 2.581 9.287 1.00 51.42 C ATOM 734 ND1 HIS A 81 -6.711 2.720 8.886 1.00 60.35 N ATOM 735 CD2 HIS A 81 -4.762 3.694 8.853 1.00 60.45 C ATOM 736 CE1 HIS A 81 -6.857 3.859 8.240 1.00 25.23 C ATOM 737 NE2 HIS A 81 -5.693 4.465 8.206 1.00 61.25 N ATOM 0 H HIS A 81 -2.763 1.737 8.829 1.00 64.21 H new ATOM 0 HA HIS A 81 -4.026 -0.568 9.795 1.00 0.25 H new ATOM 0 HB2 HIS A 81 -5.723 0.953 10.609 1.00 43.44 H new ATOM 0 HB3 HIS A 81 -4.159 1.723 10.781 1.00 43.44 H new ATOM 0 HD2 HIS A 81 -3.717 3.930 8.991 1.00 60.45 H new ATOM 0 HE1 HIS A 81 -7.776 4.230 7.812 1.00 25.23 H new ATOM 0 HE2 HIS A 81 -5.510 5.367 7.767 1.00 61.25 H new ATOM 746 N ASN A 82 -5.104 0.434 6.898 1.00 3.34 N ATOM 747 CA ASN A 82 -6.013 0.195 5.776 1.00 51.02 C ATOM 748 C ASN A 82 -5.530 -0.968 4.877 1.00 40.43 C ATOM 749 O ASN A 82 -6.102 -1.228 3.824 1.00 45.22 O ATOM 750 CB ASN A 82 -6.113 1.498 4.969 1.00 74.45 C ATOM 751 CG ASN A 82 -7.102 1.426 3.825 1.00 75.11 C ATOM 752 OD1 ASN A 82 -8.121 0.753 3.902 1.00 72.23 O ATOM 753 ND2 ASN A 82 -6.802 2.128 2.757 1.00 34.44 N ATOM 0 H ASN A 82 -4.350 1.087 6.685 1.00 3.34 H new ATOM 0 HA ASN A 82 -6.991 -0.098 6.159 1.00 51.02 H new ATOM 0 HB2 ASN A 82 -6.402 2.309 5.638 1.00 74.45 H new ATOM 0 HB3 ASN A 82 -5.129 1.747 4.573 1.00 74.45 H new ATOM 0 HD21 ASN A 82 -7.429 2.125 1.952 1.00 34.44 H new ATOM 0 HD22 ASN A 82 -5.942 2.676 2.732 1.00 34.44 H new ATOM 760 N ALA A 83 -4.490 -1.679 5.310 1.00 4.14 N ATOM 761 CA ALA A 83 -3.896 -2.762 4.505 1.00 21.41 C ATOM 762 C ALA A 83 -4.881 -3.906 4.209 1.00 55.23 C ATOM 763 O ALA A 83 -4.821 -4.530 3.145 1.00 41.30 O ATOM 764 CB ALA A 83 -2.663 -3.318 5.199 1.00 60.23 C ATOM 0 H ALA A 83 -4.037 -1.530 6.212 1.00 4.14 H new ATOM 0 HA ALA A 83 -3.622 -2.319 3.548 1.00 21.41 H new ATOM 0 HB1 ALA A 83 -2.234 -4.117 4.594 1.00 60.23 H new ATOM 0 HB2 ALA A 83 -1.927 -2.524 5.325 1.00 60.23 H new ATOM 0 HB3 ALA A 83 -2.942 -3.713 6.176 1.00 60.23 H new ATOM 770 N THR A 84 -5.766 -4.198 5.157 1.00 43.12 N ATOM 771 CA THR A 84 -6.730 -5.303 5.010 1.00 3.33 C ATOM 772 C THR A 84 -8.140 -4.881 5.445 1.00 73.43 C ATOM 773 O THR A 84 -8.299 -4.173 6.443 1.00 61.14 O ATOM 774 CB THR A 84 -6.313 -6.541 5.853 1.00 53.12 C ATOM 775 OG1 THR A 84 -6.266 -6.201 7.252 1.00 33.22 O ATOM 776 CG2 THR A 84 -4.952 -7.078 5.417 1.00 15.31 C ATOM 0 H THR A 84 -5.842 -3.690 6.038 1.00 43.12 H new ATOM 0 HA THR A 84 -6.734 -5.564 3.952 1.00 3.33 H new ATOM 0 HB THR A 84 -7.061 -7.317 5.690 1.00 53.12 H new ATOM 0 HG1 THR A 84 -6.004 -6.989 7.772 1.00 33.22 H new ATOM 0 HG21 THR A 84 -4.690 -7.943 6.026 1.00 15.31 H new ATOM 0 HG22 THR A 84 -4.996 -7.372 4.368 1.00 15.31 H new ATOM 0 HG23 THR A 84 -4.197 -6.302 5.545 1.00 15.31 H new ATOM 784 N GLY A 85 -9.159 -5.310 4.700 1.00 52.52 N ATOM 785 CA GLY A 85 -10.538 -5.039 5.095 1.00 32.33 C ATOM 786 C GLY A 85 -11.558 -5.307 3.992 1.00 21.02 C ATOM 787 O GLY A 85 -11.228 -5.865 2.947 1.00 13.31 O ATOM 0 H GLY A 85 -9.057 -5.838 3.833 1.00 52.52 H new ATOM 0 HA2 GLY A 85 -10.785 -5.652 5.962 1.00 32.33 H new ATOM 0 HA3 GLY A 85 -10.619 -3.998 5.407 1.00 32.33 H new ATOM 791 N ASN A 86 -12.808 -4.920 4.241 1.00 13.01 N ATOM 792 CA ASN A 86 -13.875 -5.038 3.242 1.00 31.13 C ATOM 793 C ASN A 86 -14.229 -3.676 2.625 1.00 14.33 C ATOM 794 O ASN A 86 -14.163 -2.646 3.297 1.00 33.52 O ATOM 795 CB ASN A 86 -15.115 -5.698 3.870 1.00 51.31 C ATOM 796 CG ASN A 86 -15.472 -5.180 5.261 1.00 2.02 C ATOM 797 OD1 ASN A 86 -15.954 -5.933 6.096 1.00 53.02 O ATOM 798 ND2 ASN A 86 -15.261 -3.906 5.529 1.00 31.21 N ATOM 0 H ASN A 86 -13.110 -4.520 5.129 1.00 13.01 H new ATOM 0 HA ASN A 86 -13.512 -5.671 2.432 1.00 31.13 H new ATOM 0 HB2 ASN A 86 -15.968 -5.543 3.209 1.00 51.31 H new ATOM 0 HB3 ASN A 86 -14.948 -6.774 3.928 1.00 51.31 H new ATOM 0 HD21 ASN A 86 -15.501 -3.531 6.447 1.00 31.21 H new ATOM 0 HD22 ASN A 86 -14.858 -3.295 4.818 1.00 31.21 H new ATOM 805 N ILE A 87 -14.586 -3.664 1.343 1.00 50.23 N ATOM 806 CA ILE A 87 -14.962 -2.419 0.669 1.00 71.33 C ATOM 807 C ILE A 87 -16.342 -1.942 1.133 1.00 30.31 C ATOM 808 O ILE A 87 -17.378 -2.383 0.628 1.00 21.21 O ATOM 809 CB ILE A 87 -14.960 -2.559 -0.880 1.00 75.22 C ATOM 810 CG1 ILE A 87 -13.569 -2.979 -1.380 1.00 53.34 C ATOM 811 CG2 ILE A 87 -15.389 -1.248 -1.546 1.00 65.41 C ATOM 812 CD1 ILE A 87 -13.456 -3.062 -2.890 1.00 1.33 C ATOM 0 H ILE A 87 -14.624 -4.494 0.752 1.00 50.23 H new ATOM 0 HA ILE A 87 -14.208 -1.681 0.942 1.00 71.33 H new ATOM 0 HB ILE A 87 -15.678 -3.333 -1.151 1.00 75.22 H new ATOM 0 HG12 ILE A 87 -12.831 -2.268 -1.009 1.00 53.34 H new ATOM 0 HG13 ILE A 87 -13.319 -3.950 -0.953 1.00 53.34 H new ATOM 0 HG21 ILE A 87 -15.380 -1.370 -2.629 1.00 65.41 H new ATOM 0 HG22 ILE A 87 -16.395 -0.986 -1.219 1.00 65.41 H new ATOM 0 HG23 ILE A 87 -14.698 -0.454 -1.265 1.00 65.41 H new ATOM 0 HD11 ILE A 87 -12.445 -3.364 -3.163 1.00 1.33 H new ATOM 0 HD12 ILE A 87 -14.169 -3.795 -3.268 1.00 1.33 H new ATOM 0 HD13 ILE A 87 -13.673 -2.087 -3.325 1.00 1.33 H new ATOM 824 N THR A 88 -16.340 -1.057 2.120 1.00 11.24 N ATOM 825 CA THR A 88 -17.571 -0.454 2.644 1.00 65.53 C ATOM 826 C THR A 88 -17.556 1.064 2.431 1.00 55.24 C ATOM 827 O THR A 88 -18.357 1.803 3.007 1.00 63.34 O ATOM 828 CB THR A 88 -17.736 -0.751 4.152 1.00 3.31 C ATOM 829 OG1 THR A 88 -16.591 -0.272 4.875 1.00 74.24 O ATOM 830 CG2 THR A 88 -17.910 -2.249 4.403 1.00 62.33 C ATOM 0 H THR A 88 -15.491 -0.733 2.583 1.00 11.24 H new ATOM 0 HA THR A 88 -18.409 -0.892 2.102 1.00 65.53 H new ATOM 0 HB THR A 88 -18.631 -0.236 4.501 1.00 3.31 H new ATOM 0 HG1 THR A 88 -16.704 -0.462 5.830 1.00 74.24 H new ATOM 0 HG21 THR A 88 -18.024 -2.428 5.472 1.00 62.33 H new ATOM 0 HG22 THR A 88 -18.797 -2.605 3.879 1.00 62.33 H new ATOM 0 HG23 THR A 88 -17.033 -2.783 4.037 1.00 62.33 H new ATOM 838 N ASP A 89 -16.630 1.506 1.584 1.00 51.12 N ATOM 839 CA ASP A 89 -16.420 2.923 1.293 1.00 23.54 C ATOM 840 C ASP A 89 -15.693 3.066 -0.057 1.00 12.15 C ATOM 841 O ASP A 89 -15.008 2.140 -0.496 1.00 42.12 O ATOM 842 CB ASP A 89 -15.600 3.550 2.430 1.00 72.54 C ATOM 843 CG ASP A 89 -15.521 5.062 2.360 1.00 5.24 C ATOM 844 OD1 ASP A 89 -16.552 5.725 2.600 1.00 72.32 O ATOM 845 OD2 ASP A 89 -14.422 5.596 2.102 1.00 5.41 O ATOM 0 H ASP A 89 -15.999 0.886 1.076 1.00 51.12 H new ATOM 0 HA ASP A 89 -17.376 3.442 1.223 1.00 23.54 H new ATOM 0 HB2 ASP A 89 -16.039 3.261 3.385 1.00 72.54 H new ATOM 0 HB3 ASP A 89 -14.590 3.140 2.407 1.00 72.54 H new ATOM 850 N THR A 90 -15.844 4.207 -0.724 1.00 71.41 N ATOM 851 CA THR A 90 -15.190 4.419 -2.025 1.00 63.00 C ATOM 852 C THR A 90 -14.028 5.412 -1.924 1.00 44.11 C ATOM 853 O THR A 90 -14.020 6.299 -1.066 1.00 14.33 O ATOM 854 CB THR A 90 -16.189 4.896 -3.107 1.00 75.32 C ATOM 855 OG1 THR A 90 -15.518 5.083 -4.361 1.00 65.12 O ATOM 856 CG2 THR A 90 -16.881 6.189 -2.697 1.00 44.14 C ATOM 0 H THR A 90 -16.405 4.994 -0.396 1.00 71.41 H new ATOM 0 HA THR A 90 -14.794 3.449 -2.325 1.00 63.00 H new ATOM 0 HB THR A 90 -16.949 4.122 -3.215 1.00 75.32 H new ATOM 0 HG1 THR A 90 -16.163 5.383 -5.035 1.00 65.12 H new ATOM 0 HG21 THR A 90 -17.575 6.494 -3.480 1.00 44.14 H new ATOM 0 HG22 THR A 90 -17.429 6.030 -1.768 1.00 44.14 H new ATOM 0 HG23 THR A 90 -16.135 6.970 -2.549 1.00 44.14 H new ATOM 864 N GLY A 91 -13.047 5.259 -2.807 1.00 2.20 N ATOM 865 CA GLY A 91 -11.837 6.071 -2.737 1.00 35.30 C ATOM 866 C GLY A 91 -10.853 5.579 -1.676 1.00 14.23 C ATOM 867 O GLY A 91 -10.086 6.363 -1.113 1.00 34.53 O ATOM 0 H GLY A 91 -13.065 4.586 -3.574 1.00 2.20 H new ATOM 0 HA2 GLY A 91 -11.346 6.068 -3.710 1.00 35.30 H new ATOM 0 HA3 GLY A 91 -12.110 7.104 -2.521 1.00 35.30 H new ATOM 871 N ILE A 92 -10.871 4.274 -1.409 1.00 25.05 N ATOM 872 CA ILE A 92 -9.995 3.671 -0.395 1.00 0.31 C ATOM 873 C ILE A 92 -8.556 3.504 -0.920 1.00 2.13 C ATOM 874 O ILE A 92 -8.328 2.865 -1.950 1.00 64.15 O ATOM 875 CB ILE A 92 -10.541 2.294 0.077 1.00 45.23 C ATOM 876 CG1 ILE A 92 -11.943 2.456 0.695 1.00 2.11 C ATOM 877 CG2 ILE A 92 -9.584 1.644 1.079 1.00 12.51 C ATOM 878 CD1 ILE A 92 -12.549 1.163 1.211 1.00 52.31 C ATOM 0 H ILE A 92 -11.484 3.609 -1.881 1.00 25.05 H new ATOM 0 HA ILE A 92 -9.979 4.353 0.455 1.00 0.31 H new ATOM 0 HB ILE A 92 -10.618 1.640 -0.792 1.00 45.23 H new ATOM 0 HG12 ILE A 92 -11.885 3.170 1.516 1.00 2.11 H new ATOM 0 HG13 ILE A 92 -12.610 2.884 -0.053 1.00 2.11 H new ATOM 0 HG21 ILE A 92 -9.987 0.682 1.395 1.00 12.51 H new ATOM 0 HG22 ILE A 92 -8.612 1.494 0.609 1.00 12.51 H new ATOM 0 HG23 ILE A 92 -9.471 2.293 1.947 1.00 12.51 H new ATOM 0 HD11 ILE A 92 -13.535 1.365 1.630 1.00 52.31 H new ATOM 0 HD12 ILE A 92 -12.642 0.452 0.390 1.00 52.31 H new ATOM 0 HD13 ILE A 92 -11.906 0.743 1.984 1.00 52.31 H new ATOM 890 N ILE A 93 -7.589 4.092 -0.216 1.00 41.10 N ATOM 891 CA ILE A 93 -6.179 4.025 -0.629 1.00 5.25 C ATOM 892 C ILE A 93 -5.294 3.324 0.419 1.00 12.14 C ATOM 893 O ILE A 93 -5.093 3.831 1.528 1.00 4.21 O ATOM 894 CB ILE A 93 -5.605 5.438 -0.909 1.00 54.10 C ATOM 895 CG1 ILE A 93 -6.405 6.124 -2.034 1.00 11.45 C ATOM 896 CG2 ILE A 93 -4.117 5.352 -1.266 1.00 54.11 C ATOM 897 CD1 ILE A 93 -5.901 7.505 -2.397 1.00 2.51 C ATOM 0 H ILE A 93 -7.751 4.620 0.642 1.00 41.10 H new ATOM 0 HA ILE A 93 -6.163 3.436 -1.546 1.00 5.25 H new ATOM 0 HB ILE A 93 -5.699 6.041 -0.006 1.00 54.10 H new ATOM 0 HG12 ILE A 93 -6.376 5.493 -2.922 1.00 11.45 H new ATOM 0 HG13 ILE A 93 -7.449 6.198 -1.730 1.00 11.45 H new ATOM 0 HG21 ILE A 93 -3.731 6.353 -1.459 1.00 54.11 H new ATOM 0 HG22 ILE A 93 -3.569 4.906 -0.436 1.00 54.11 H new ATOM 0 HG23 ILE A 93 -3.992 4.736 -2.157 1.00 54.11 H new ATOM 0 HD11 ILE A 93 -6.517 7.919 -3.196 1.00 2.51 H new ATOM 0 HD12 ILE A 93 -5.956 8.154 -1.523 1.00 2.51 H new ATOM 0 HD13 ILE A 93 -4.867 7.438 -2.734 1.00 2.51 H new ATOM 909 N VAL A 94 -4.767 2.158 0.060 1.00 42.35 N ATOM 910 CA VAL A 94 -3.834 1.426 0.918 1.00 21.13 C ATOM 911 C VAL A 94 -2.389 1.856 0.627 1.00 30.50 C ATOM 912 O VAL A 94 -1.802 1.458 -0.376 1.00 63.43 O ATOM 913 CB VAL A 94 -3.959 -0.104 0.712 1.00 33.11 C ATOM 914 CG1 VAL A 94 -3.008 -0.853 1.640 1.00 61.23 C ATOM 915 CG2 VAL A 94 -5.403 -0.559 0.910 1.00 42.33 C ATOM 0 H VAL A 94 -4.970 1.695 -0.826 1.00 42.35 H new ATOM 0 HA VAL A 94 -4.088 1.662 1.951 1.00 21.13 H new ATOM 0 HB VAL A 94 -3.675 -0.338 -0.314 1.00 33.11 H new ATOM 0 HG11 VAL A 94 -3.112 -1.926 1.479 1.00 61.23 H new ATOM 0 HG12 VAL A 94 -1.982 -0.552 1.429 1.00 61.23 H new ATOM 0 HG13 VAL A 94 -3.250 -0.617 2.676 1.00 61.23 H new ATOM 0 HG21 VAL A 94 -5.469 -1.637 0.761 1.00 42.33 H new ATOM 0 HG22 VAL A 94 -5.727 -0.312 1.921 1.00 42.33 H new ATOM 0 HG23 VAL A 94 -6.046 -0.053 0.190 1.00 42.33 H new ATOM 925 N ARG A 95 -1.827 2.689 1.493 1.00 71.24 N ATOM 926 CA ARG A 95 -0.473 3.225 1.267 1.00 2.41 C ATOM 927 C ARG A 95 0.562 2.647 2.255 1.00 41.14 C ATOM 928 O ARG A 95 0.456 2.835 3.465 1.00 13.31 O ATOM 929 CB ARG A 95 -0.485 4.759 1.363 1.00 73.13 C ATOM 930 CG ARG A 95 0.812 5.404 0.894 1.00 1.32 C ATOM 931 CD ARG A 95 0.797 6.920 1.058 1.00 52.41 C ATOM 932 NE ARG A 95 -0.033 7.576 0.053 1.00 55.42 N ATOM 933 CZ ARG A 95 -0.146 8.870 -0.077 1.00 63.32 C ATOM 934 NH1 ARG A 95 0.458 9.674 0.739 1.00 60.22 N ATOM 935 NH2 ARG A 95 -0.871 9.357 -1.025 1.00 50.21 N ATOM 0 H ARG A 95 -2.274 3.011 2.352 1.00 71.24 H new ATOM 0 HA ARG A 95 -0.173 2.921 0.264 1.00 2.41 H new ATOM 0 HB2 ARG A 95 -1.311 5.147 0.767 1.00 73.13 H new ATOM 0 HB3 ARG A 95 -0.674 5.050 2.396 1.00 73.13 H new ATOM 0 HG2 ARG A 95 1.647 4.988 1.458 1.00 1.32 H new ATOM 0 HG3 ARG A 95 0.980 5.156 -0.154 1.00 1.32 H new ATOM 0 HD2 ARG A 95 0.428 7.172 2.052 1.00 52.41 H new ATOM 0 HD3 ARG A 95 1.816 7.301 0.990 1.00 52.41 H new ATOM 0 HE ARG A 95 -0.559 6.985 -0.590 1.00 55.42 H new ATOM 0 HH11 ARG A 95 1.031 9.298 1.495 1.00 60.22 H new ATOM 0 HH12 ARG A 95 0.361 10.683 0.626 1.00 60.22 H new ATOM 0 HH21 ARG A 95 -1.354 8.732 -1.670 1.00 50.21 H new ATOM 0 HH22 ARG A 95 -0.962 10.368 -1.130 1.00 50.21 H new ATOM 949 N TYR A 96 1.571 1.956 1.720 1.00 51.51 N ATOM 950 CA TYR A 96 2.667 1.393 2.529 1.00 65.32 C ATOM 951 C TYR A 96 3.851 2.368 2.637 1.00 43.22 C ATOM 952 O TYR A 96 4.131 3.116 1.701 1.00 12.22 O ATOM 953 CB TYR A 96 3.156 0.075 1.913 1.00 13.55 C ATOM 954 CG TYR A 96 2.164 -1.065 2.022 1.00 33.52 C ATOM 955 CD1 TYR A 96 1.053 -1.128 1.190 1.00 64.45 C ATOM 956 CD2 TYR A 96 2.342 -2.079 2.959 1.00 13.45 C ATOM 957 CE1 TYR A 96 0.149 -2.164 1.290 1.00 20.34 C ATOM 958 CE2 TYR A 96 1.441 -3.120 3.062 1.00 3.24 C ATOM 959 CZ TYR A 96 0.346 -3.156 2.225 1.00 20.41 C ATOM 960 OH TYR A 96 -0.551 -4.190 2.321 1.00 41.14 O ATOM 0 H TYR A 96 1.656 1.769 0.721 1.00 51.51 H new ATOM 0 HA TYR A 96 2.274 1.214 3.530 1.00 65.32 H new ATOM 0 HB2 TYR A 96 3.387 0.242 0.861 1.00 13.55 H new ATOM 0 HB3 TYR A 96 4.086 -0.219 2.401 1.00 13.55 H new ATOM 0 HD1 TYR A 96 0.895 -0.354 0.454 1.00 64.45 H new ATOM 0 HD2 TYR A 96 3.199 -2.051 3.616 1.00 13.45 H new ATOM 0 HE1 TYR A 96 -0.711 -2.198 0.637 1.00 20.34 H new ATOM 0 HE2 TYR A 96 1.593 -3.900 3.793 1.00 3.24 H new ATOM 0 HH TYR A 96 -0.266 -4.805 3.029 1.00 41.14 H new ATOM 970 N ILE A 97 4.554 2.339 3.775 1.00 3.21 N ATOM 971 CA ILE A 97 5.703 3.230 4.007 1.00 3.23 C ATOM 972 C ILE A 97 7.019 2.434 4.078 1.00 54.42 C ATOM 973 O ILE A 97 7.144 1.496 4.871 1.00 20.01 O ATOM 974 CB ILE A 97 5.546 4.029 5.330 1.00 64.50 C ATOM 975 CG1 ILE A 97 4.092 4.499 5.525 1.00 51.12 C ATOM 976 CG2 ILE A 97 6.497 5.228 5.336 1.00 3.14 C ATOM 977 CD1 ILE A 97 3.645 5.547 4.528 1.00 51.30 C ATOM 0 H ILE A 97 4.350 1.709 4.551 1.00 3.21 H new ATOM 0 HA ILE A 97 5.733 3.921 3.165 1.00 3.23 H new ATOM 0 HB ILE A 97 5.801 3.369 6.159 1.00 64.50 H new ATOM 0 HG12 ILE A 97 3.429 3.637 5.452 1.00 51.12 H new ATOM 0 HG13 ILE A 97 3.983 4.901 6.532 1.00 51.12 H new ATOM 0 HG21 ILE A 97 6.379 5.781 6.268 1.00 3.14 H new ATOM 0 HG22 ILE A 97 7.525 4.877 5.250 1.00 3.14 H new ATOM 0 HG23 ILE A 97 6.265 5.881 4.494 1.00 3.14 H new ATOM 0 HD11 ILE A 97 2.611 5.825 4.732 1.00 51.30 H new ATOM 0 HD12 ILE A 97 4.282 6.427 4.615 1.00 51.30 H new ATOM 0 HD13 ILE A 97 3.720 5.144 3.518 1.00 51.30 H new ATOM 989 N TYR A 98 8.002 2.814 3.260 1.00 3.33 N ATOM 990 CA TYR A 98 9.295 2.115 3.220 1.00 0.44 C ATOM 991 C TYR A 98 10.467 3.053 3.535 1.00 1.05 C ATOM 992 O TYR A 98 10.577 4.140 2.969 1.00 52.31 O ATOM 993 CB TYR A 98 9.512 1.487 1.834 1.00 53.02 C ATOM 994 CG TYR A 98 8.435 0.498 1.416 1.00 65.31 C ATOM 995 CD1 TYR A 98 7.261 0.932 0.809 1.00 22.32 C ATOM 996 CD2 TYR A 98 8.591 -0.869 1.627 1.00 43.15 C ATOM 997 CE1 TYR A 98 6.281 0.037 0.425 1.00 52.25 C ATOM 998 CE2 TYR A 98 7.615 -1.769 1.244 1.00 31.33 C ATOM 999 CZ TYR A 98 6.460 -1.311 0.645 1.00 52.55 C ATOM 1000 OH TYR A 98 5.486 -2.206 0.261 1.00 74.41 O ATOM 0 H TYR A 98 7.931 3.601 2.615 1.00 3.33 H new ATOM 0 HA TYR A 98 9.265 1.339 3.985 1.00 0.44 H new ATOM 0 HB2 TYR A 98 9.564 2.284 1.092 1.00 53.02 H new ATOM 0 HB3 TYR A 98 10.477 0.980 1.826 1.00 53.02 H new ATOM 0 HD1 TYR A 98 7.113 1.988 0.635 1.00 22.32 H new ATOM 0 HD2 TYR A 98 9.492 -1.233 2.099 1.00 43.15 H new ATOM 0 HE1 TYR A 98 5.377 0.393 -0.046 1.00 52.25 H new ATOM 0 HE2 TYR A 98 7.756 -2.826 1.413 1.00 31.33 H new ATOM 0 HH TYR A 98 5.770 -3.116 0.488 1.00 74.41 H new ATOM 1010 N ASP A 99 11.335 2.628 4.446 1.00 52.05 N ATOM 1011 CA ASP A 99 12.596 3.318 4.690 1.00 52.11 C ATOM 1012 C ASP A 99 13.652 2.818 3.707 1.00 25.42 C ATOM 1013 O ASP A 99 13.788 1.613 3.495 1.00 1.03 O ATOM 1014 CB ASP A 99 13.089 3.076 6.123 1.00 25.50 C ATOM 1015 CG ASP A 99 12.323 3.858 7.172 1.00 64.32 C ATOM 1016 OD1 ASP A 99 12.609 5.062 7.359 1.00 22.31 O ATOM 1017 OD2 ASP A 99 11.460 3.267 7.842 1.00 1.33 O ATOM 0 H ASP A 99 11.187 1.805 5.030 1.00 52.05 H new ATOM 0 HA ASP A 99 12.431 4.387 4.553 1.00 52.11 H new ATOM 0 HB2 ASP A 99 13.014 2.012 6.349 1.00 25.50 H new ATOM 0 HB3 ASP A 99 14.145 3.341 6.184 1.00 25.50 H new ATOM 1022 N LYS A 100 14.398 3.727 3.102 1.00 32.34 N ATOM 1023 CA LYS A 100 15.414 3.332 2.134 1.00 13.53 C ATOM 1024 C LYS A 100 16.582 2.624 2.831 1.00 1.52 C ATOM 1025 O LYS A 100 17.170 3.146 3.781 1.00 33.45 O ATOM 1026 CB LYS A 100 15.912 4.544 1.346 1.00 53.03 C ATOM 1027 CG LYS A 100 16.202 4.232 -0.121 1.00 31.54 C ATOM 1028 CD LYS A 100 16.685 5.461 -0.880 1.00 10.30 C ATOM 1029 CE LYS A 100 15.927 6.720 -0.477 1.00 62.01 C ATOM 1030 NZ LYS A 100 14.477 6.649 -0.799 1.00 52.53 N ATOM 0 H LYS A 100 14.323 4.732 3.259 1.00 32.34 H new ATOM 0 HA LYS A 100 14.960 2.632 1.433 1.00 13.53 H new ATOM 0 HB2 LYS A 100 15.166 5.336 1.401 1.00 53.03 H new ATOM 0 HB3 LYS A 100 16.818 4.927 1.815 1.00 53.03 H new ATOM 0 HG2 LYS A 100 16.957 3.448 -0.183 1.00 31.54 H new ATOM 0 HG3 LYS A 100 15.300 3.844 -0.595 1.00 31.54 H new ATOM 0 HD2 LYS A 100 17.750 5.605 -0.695 1.00 10.30 H new ATOM 0 HD3 LYS A 100 16.567 5.295 -1.951 1.00 10.30 H new ATOM 0 HE2 LYS A 100 16.049 6.885 0.594 1.00 62.01 H new ATOM 0 HE3 LYS A 100 16.365 7.580 -0.984 1.00 62.01 H new ATOM 0 HZ1 LYS A 100 14.178 7.536 -1.251 1.00 52.53 H new ATOM 0 HZ2 LYS A 100 14.304 5.854 -1.447 1.00 52.53 H new ATOM 0 HZ3 LYS A 100 13.934 6.506 0.076 1.00 52.53 H new ATOM 1044 N ILE A 101 16.907 1.434 2.355 1.00 72.44 N ATOM 1045 CA ILE A 101 17.966 0.625 2.965 1.00 71.45 C ATOM 1046 C ILE A 101 19.356 1.190 2.627 1.00 22.13 C ATOM 1047 O ILE A 101 19.838 1.041 1.502 1.00 65.43 O ATOM 1048 CB ILE A 101 17.900 -0.860 2.515 1.00 0.24 C ATOM 1049 CG1 ILE A 101 16.504 -1.450 2.767 1.00 10.33 C ATOM 1050 CG2 ILE A 101 18.954 -1.690 3.245 1.00 70.10 C ATOM 1051 CD1 ILE A 101 16.349 -2.885 2.301 1.00 51.04 C ATOM 0 H ILE A 101 16.457 1.001 1.549 1.00 72.44 H new ATOM 0 HA ILE A 101 17.805 0.668 4.042 1.00 71.45 H new ATOM 0 HB ILE A 101 18.102 -0.893 1.444 1.00 0.24 H new ATOM 0 HG12 ILE A 101 16.286 -1.399 3.834 1.00 10.33 H new ATOM 0 HG13 ILE A 101 15.762 -0.832 2.261 1.00 10.33 H new ATOM 0 HG21 ILE A 101 18.892 -2.727 2.916 1.00 70.10 H new ATOM 0 HG22 ILE A 101 19.946 -1.297 3.021 1.00 70.10 H new ATOM 0 HG23 ILE A 101 18.778 -1.639 4.319 1.00 70.10 H new ATOM 0 HD11 ILE A 101 15.337 -3.229 2.514 1.00 51.04 H new ATOM 0 HD12 ILE A 101 16.533 -2.941 1.228 1.00 51.04 H new ATOM 0 HD13 ILE A 101 17.065 -3.517 2.826 1.00 51.04 H new