USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 462 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 158:sc= -1.3 USER MOD Single : A 19 GLN : amide:sc= -0.281 X(o=-0.28,f=-0.13) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 22 GLN : amide:sc= -0.147 K(o=-0.15,f=-2.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.417 X(o=-0.42,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.197 K(o=0.2,f=-7.8!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 159:sc= -0.0424 (180deg=-0.598) USER MOD Single : A 49 ASN : amide:sc= -2.64! C(o=-2.6!,f=-2.2!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 2.093 -7.624 4.951 1.00 5.02 N ATOM 93 CA VAL A 8 1.402 -7.493 3.673 1.00 40.32 C ATOM 94 C VAL A 8 2.017 -6.384 2.826 1.00 13.04 C ATOM 95 O VAL A 8 2.412 -5.340 3.345 1.00 44.32 O ATOM 96 CB VAL A 8 -0.096 -7.200 3.873 1.00 21.45 C ATOM 97 CG1 VAL A 8 -0.757 -6.867 2.544 1.00 74.24 C ATOM 98 CG2 VAL A 8 -0.785 -8.382 4.539 1.00 22.41 C ATOM 0 HA VAL A 8 1.513 -8.445 3.155 1.00 40.32 H new ATOM 0 HB VAL A 8 -0.195 -6.334 4.528 1.00 21.45 H new ATOM 0 HG11 VAL A 8 -1.816 -6.663 2.705 1.00 74.24 H new ATOM 0 HG12 VAL A 8 -0.280 -5.988 2.110 1.00 74.24 H new ATOM 0 HG13 VAL A 8 -0.650 -7.711 1.863 1.00 74.24 H new ATOM 0 HG21 VAL A 8 -1.843 -8.158 4.673 1.00 22.41 H new ATOM 0 HG22 VAL A 8 -0.678 -9.267 3.911 1.00 22.41 H new ATOM 0 HG23 VAL A 8 -0.328 -8.569 5.511 1.00 22.41 H new ATOM 108 N VAL A 9 2.095 -6.618 1.520 1.00 3.42 N ATOM 109 CA VAL A 9 2.660 -5.639 0.600 1.00 15.22 C ATOM 110 C VAL A 9 1.718 -5.374 -0.569 1.00 3.33 C ATOM 111 O VAL A 9 1.116 -6.298 -1.116 1.00 14.15 O ATOM 112 CB VAL A 9 4.023 -6.104 0.053 1.00 23.44 C ATOM 113 CG1 VAL A 9 5.159 -5.419 0.796 1.00 50.22 C ATOM 114 CG2 VAL A 9 4.146 -7.618 0.149 1.00 54.34 C ATOM 0 H VAL A 9 1.774 -7.478 1.075 1.00 3.42 H new ATOM 0 HA VAL A 9 2.799 -4.718 1.165 1.00 15.22 H new ATOM 0 HB VAL A 9 4.089 -5.823 -0.998 1.00 23.44 H new ATOM 0 HG11 VAL A 9 6.114 -5.760 0.396 1.00 50.22 H new ATOM 0 HG12 VAL A 9 5.078 -4.339 0.670 1.00 50.22 H new ATOM 0 HG13 VAL A 9 5.101 -5.666 1.856 1.00 50.22 H new ATOM 0 HG21 VAL A 9 5.115 -7.930 -0.242 1.00 54.34 H new ATOM 0 HG22 VAL A 9 4.059 -7.925 1.191 1.00 54.34 H new ATOM 0 HG23 VAL A 9 3.352 -8.085 -0.434 1.00 54.34 H new ATOM 124 N VAL A 10 1.595 -4.107 -0.948 1.00 14.21 N ATOM 125 CA VAL A 10 0.728 -3.720 -2.054 1.00 21.31 C ATOM 126 C VAL A 10 1.501 -2.942 -3.113 1.00 64.30 C ATOM 127 O VAL A 10 2.457 -2.232 -2.803 1.00 5.21 O ATOM 128 CB VAL A 10 -0.456 -2.863 -1.566 1.00 14.11 C ATOM 129 CG1 VAL A 10 -1.170 -3.547 -0.410 1.00 4.43 C ATOM 130 CG2 VAL A 10 0.021 -1.476 -1.162 1.00 14.53 C ATOM 0 H VAL A 10 2.085 -3.330 -0.505 1.00 14.21 H new ATOM 0 HA VAL A 10 0.344 -4.641 -2.492 1.00 21.31 H new ATOM 0 HB VAL A 10 -1.165 -2.754 -2.387 1.00 14.11 H new ATOM 0 HG11 VAL A 10 -2.003 -2.927 -0.079 1.00 4.43 H new ATOM 0 HG12 VAL A 10 -1.547 -4.516 -0.737 1.00 4.43 H new ATOM 0 HG13 VAL A 10 -0.473 -3.689 0.416 1.00 4.43 H new ATOM 0 HG21 VAL A 10 -0.828 -0.884 -0.820 1.00 14.53 H new ATOM 0 HG22 VAL A 10 0.751 -1.562 -0.357 1.00 14.53 H new ATOM 0 HG23 VAL A 10 0.483 -0.986 -2.019 1.00 14.53 H new ATOM 140 N VAL A 11 1.080 -3.082 -4.366 1.00 63.53 N ATOM 141 CA VAL A 11 1.731 -2.392 -5.473 1.00 62.22 C ATOM 142 C VAL A 11 0.815 -1.333 -6.075 1.00 64.44 C ATOM 143 O VAL A 11 -0.373 -1.574 -6.289 1.00 74.10 O ATOM 144 CB VAL A 11 2.155 -3.378 -6.578 1.00 54.02 C ATOM 145 CG1 VAL A 11 0.951 -4.150 -7.095 1.00 20.15 C ATOM 146 CG2 VAL A 11 2.851 -2.639 -7.711 1.00 63.32 C ATOM 0 H VAL A 11 0.291 -3.667 -4.640 1.00 63.53 H new ATOM 0 HA VAL A 11 2.620 -1.910 -5.067 1.00 62.22 H new ATOM 0 HB VAL A 11 2.860 -4.093 -6.153 1.00 54.02 H new ATOM 0 HG11 VAL A 11 1.270 -4.842 -7.875 1.00 20.15 H new ATOM 0 HG12 VAL A 11 0.499 -4.710 -6.276 1.00 20.15 H new ATOM 0 HG13 VAL A 11 0.220 -3.453 -7.505 1.00 20.15 H new ATOM 0 HG21 VAL A 11 3.144 -3.350 -8.483 1.00 63.32 H new ATOM 0 HG22 VAL A 11 2.171 -1.901 -8.136 1.00 63.32 H new ATOM 0 HG23 VAL A 11 3.738 -2.135 -7.326 1.00 63.32 H new ATOM 156 N ALA A 12 1.376 -0.159 -6.349 1.00 23.52 N ATOM 157 CA ALA A 12 0.609 0.937 -6.930 1.00 12.21 C ATOM 158 C ALA A 12 0.519 0.800 -8.446 1.00 11.40 C ATOM 159 O ALA A 12 1.527 0.596 -9.123 1.00 14.42 O ATOM 160 CB ALA A 12 1.233 2.273 -6.554 1.00 75.35 C ATOM 0 H ALA A 12 2.358 0.057 -6.178 1.00 23.52 H new ATOM 0 HA ALA A 12 -0.403 0.895 -6.528 1.00 12.21 H new ATOM 0 HB1 ALA A 12 0.651 3.083 -6.994 1.00 75.35 H new ATOM 0 HB2 ALA A 12 1.240 2.379 -5.469 1.00 75.35 H new ATOM 0 HB3 ALA A 12 2.255 2.315 -6.929 1.00 75.35 H new ATOM 166 N LYS A 13 -0.695 0.914 -8.974 1.00 14.22 N ATOM 167 CA LYS A 13 -0.918 0.803 -10.410 1.00 52.13 C ATOM 168 C LYS A 13 -0.984 2.184 -11.058 1.00 4.12 C ATOM 169 O LYS A 13 -0.972 2.306 -12.284 1.00 14.25 O ATOM 170 CB LYS A 13 -2.212 0.036 -10.689 1.00 0.31 C ATOM 171 CG LYS A 13 -3.423 0.604 -9.971 1.00 74.23 C ATOM 172 CD LYS A 13 -4.667 -0.230 -10.228 1.00 41.32 C ATOM 173 CE LYS A 13 -4.744 -0.683 -11.678 1.00 75.52 C ATOM 174 NZ LYS A 13 -6.021 -1.393 -11.970 1.00 13.30 N ATOM 0 H LYS A 13 -1.540 1.083 -8.428 1.00 14.22 H new ATOM 0 HA LYS A 13 -0.079 0.257 -10.841 1.00 52.13 H new ATOM 0 HB2 LYS A 13 -2.402 0.039 -11.762 1.00 0.31 H new ATOM 0 HB3 LYS A 13 -2.079 -1.004 -10.392 1.00 0.31 H new ATOM 0 HG2 LYS A 13 -3.226 0.644 -8.900 1.00 74.23 H new ATOM 0 HG3 LYS A 13 -3.596 1.628 -10.302 1.00 74.23 H new ATOM 0 HD2 LYS A 13 -4.664 -1.101 -9.573 1.00 41.32 H new ATOM 0 HD3 LYS A 13 -5.554 0.352 -9.980 1.00 41.32 H new ATOM 0 HE2 LYS A 13 -4.651 0.182 -12.334 1.00 75.52 H new ATOM 0 HE3 LYS A 13 -3.904 -1.342 -11.898 1.00 75.52 H new ATOM 0 HZ1 LYS A 13 -6.035 -1.686 -12.968 1.00 13.30 H new ATOM 0 HZ2 LYS A 13 -6.098 -2.233 -11.362 1.00 13.30 H new ATOM 0 HZ3 LYS A 13 -6.822 -0.757 -11.785 1.00 13.30 H new ATOM 188 N PHE A 14 -1.052 3.219 -10.228 1.00 52.44 N ATOM 189 CA PHE A 14 -1.119 4.590 -10.720 1.00 25.23 C ATOM 190 C PHE A 14 -0.362 5.538 -9.795 1.00 44.53 C ATOM 191 O PHE A 14 0.261 5.108 -8.823 1.00 64.31 O ATOM 192 CB PHE A 14 -2.576 5.039 -10.846 1.00 20.42 C ATOM 193 CG PHE A 14 -3.388 4.186 -11.778 1.00 3.00 C ATOM 194 CD1 PHE A 14 -2.925 3.894 -13.052 1.00 32.51 C ATOM 195 CD2 PHE A 14 -4.613 3.675 -11.382 1.00 32.15 C ATOM 196 CE1 PHE A 14 -3.672 3.110 -13.912 1.00 53.40 C ATOM 197 CE2 PHE A 14 -5.363 2.889 -12.237 1.00 71.41 C ATOM 198 CZ PHE A 14 -4.891 2.607 -13.504 1.00 0.13 C ATOM 0 H PHE A 14 -1.062 3.135 -9.212 1.00 52.44 H new ATOM 0 HA PHE A 14 -0.650 4.619 -11.704 1.00 25.23 H new ATOM 0 HB2 PHE A 14 -3.038 5.026 -9.859 1.00 20.42 H new ATOM 0 HB3 PHE A 14 -2.601 6.071 -11.196 1.00 20.42 H new ATOM 0 HD1 PHE A 14 -1.971 4.283 -13.376 1.00 32.51 H new ATOM 0 HD2 PHE A 14 -4.987 3.893 -10.393 1.00 32.15 H new ATOM 0 HE1 PHE A 14 -3.302 2.891 -14.903 1.00 53.40 H new ATOM 0 HE2 PHE A 14 -6.316 2.496 -11.915 1.00 71.41 H new ATOM 0 HZ PHE A 14 -5.475 1.994 -14.175 1.00 0.13 H new ATOM 208 N ASP A 15 -0.417 6.829 -10.105 1.00 24.12 N ATOM 209 CA ASP A 15 0.262 7.838 -9.303 1.00 40.44 C ATOM 210 C ASP A 15 -0.739 8.646 -8.483 1.00 43.41 C ATOM 211 O ASP A 15 -1.824 8.978 -8.962 1.00 54.31 O ATOM 212 CB ASP A 15 1.075 8.771 -10.201 1.00 40.35 C ATOM 213 CG ASP A 15 0.370 9.077 -11.507 1.00 75.55 C ATOM 214 OD1 ASP A 15 1.066 9.297 -12.521 1.00 34.41 O ATOM 215 OD2 ASP A 15 -0.878 9.098 -11.516 1.00 32.32 O ATOM 0 H ASP A 15 -0.926 7.201 -10.907 1.00 24.12 H new ATOM 0 HA ASP A 15 0.937 7.327 -8.617 1.00 40.44 H new ATOM 0 HB2 ASP A 15 1.270 9.703 -9.670 1.00 40.35 H new ATOM 0 HB3 ASP A 15 2.043 8.316 -10.412 1.00 40.35 H new ATOM 221 N TYR A 16 -0.369 8.956 -7.246 1.00 0.34 N ATOM 222 CA TYR A 16 -1.235 9.722 -6.358 1.00 20.24 C ATOM 223 C TYR A 16 -0.422 10.681 -5.496 1.00 51.44 C ATOM 224 O TYR A 16 0.727 10.403 -5.151 1.00 34.41 O ATOM 225 CB TYR A 16 -2.045 8.779 -5.465 1.00 73.35 C ATOM 226 CG TYR A 16 -2.510 9.417 -4.176 1.00 51.52 C ATOM 227 CD1 TYR A 16 -3.686 10.157 -4.127 1.00 3.32 C ATOM 228 CD2 TYR A 16 -1.773 9.280 -3.006 1.00 34.02 C ATOM 229 CE1 TYR A 16 -4.113 10.742 -2.951 1.00 74.11 C ATOM 230 CE2 TYR A 16 -2.194 9.860 -1.824 1.00 71.04 C ATOM 231 CZ TYR A 16 -3.364 10.591 -1.803 1.00 11.54 C ATOM 232 OH TYR A 16 -3.787 11.172 -0.629 1.00 21.14 O ATOM 0 H TYR A 16 0.525 8.688 -6.835 1.00 0.34 H new ATOM 0 HA TYR A 16 -1.918 10.307 -6.974 1.00 20.24 H new ATOM 0 HB2 TYR A 16 -2.914 8.424 -6.019 1.00 73.35 H new ATOM 0 HB3 TYR A 16 -1.438 7.905 -5.230 1.00 73.35 H new ATOM 0 HD1 TYR A 16 -4.276 10.276 -5.024 1.00 3.32 H new ATOM 0 HD2 TYR A 16 -0.855 8.711 -3.020 1.00 34.02 H new ATOM 0 HE1 TYR A 16 -5.028 11.315 -2.931 1.00 74.11 H new ATOM 0 HE2 TYR A 16 -1.611 9.742 -0.923 1.00 71.04 H new ATOM 0 HH TYR A 16 -3.379 10.708 0.131 1.00 21.14 H new ATOM 242 N VAL A 17 -1.026 11.815 -5.152 1.00 4.32 N ATOM 243 CA VAL A 17 -0.360 12.817 -4.329 1.00 53.42 C ATOM 244 C VAL A 17 -1.016 12.927 -2.958 1.00 32.41 C ATOM 245 O VAL A 17 -2.124 13.448 -2.828 1.00 63.22 O ATOM 246 CB VAL A 17 -0.376 14.200 -5.006 1.00 43.54 C ATOM 247 CG1 VAL A 17 0.295 15.238 -4.119 1.00 43.50 C ATOM 248 CG2 VAL A 17 0.300 14.134 -6.367 1.00 61.42 C ATOM 0 H VAL A 17 -1.976 12.062 -5.431 1.00 4.32 H new ATOM 0 HA VAL A 17 0.673 12.491 -4.209 1.00 53.42 H new ATOM 0 HB VAL A 17 -1.413 14.500 -5.154 1.00 43.54 H new ATOM 0 HG11 VAL A 17 0.274 16.209 -4.615 1.00 43.50 H new ATOM 0 HG12 VAL A 17 -0.237 15.304 -3.170 1.00 43.50 H new ATOM 0 HG13 VAL A 17 1.329 14.947 -3.936 1.00 43.50 H new ATOM 0 HG21 VAL A 17 0.280 15.120 -6.831 1.00 61.42 H new ATOM 0 HG22 VAL A 17 1.334 13.812 -6.244 1.00 61.42 H new ATOM 0 HG23 VAL A 17 -0.229 13.423 -7.002 1.00 61.42 H new ATOM 258 N ALA A 18 -0.325 12.433 -1.935 1.00 40.25 N ATOM 259 CA ALA A 18 -0.840 12.479 -0.572 1.00 1.51 C ATOM 260 C ALA A 18 -1.437 13.845 -0.256 1.00 73.04 C ATOM 261 O ALA A 18 -0.739 14.743 0.216 1.00 15.25 O ATOM 262 CB ALA A 18 0.262 12.139 0.420 1.00 50.42 C ATOM 0 H ALA A 18 0.593 11.997 -2.025 1.00 40.25 H new ATOM 0 HA ALA A 18 -1.634 11.737 -0.485 1.00 1.51 H new ATOM 0 HB1 ALA A 18 -0.137 12.177 1.434 1.00 50.42 H new ATOM 0 HB2 ALA A 18 0.639 11.137 0.216 1.00 50.42 H new ATOM 0 HB3 ALA A 18 1.074 12.859 0.322 1.00 50.42 H new ATOM 268 N GLN A 19 -2.730 13.997 -0.521 1.00 32.33 N ATOM 269 CA GLN A 19 -3.419 15.256 -0.265 1.00 33.41 C ATOM 270 C GLN A 19 -3.016 15.833 1.088 1.00 2.32 C ATOM 271 O GLN A 19 -2.385 16.887 1.160 1.00 52.10 O ATOM 272 CB GLN A 19 -4.935 15.052 -0.314 1.00 70.10 C ATOM 273 CG GLN A 19 -5.631 15.915 -1.352 1.00 65.51 C ATOM 274 CD GLN A 19 -5.159 15.627 -2.764 1.00 32.15 C ATOM 275 OE1 GLN A 19 -5.574 14.645 -3.381 1.00 22.11 O ATOM 276 NE2 GLN A 19 -4.285 16.482 -3.283 1.00 32.44 N ATOM 0 H GLN A 19 -3.322 13.264 -0.913 1.00 32.33 H new ATOM 0 HA GLN A 19 -3.129 15.963 -1.042 1.00 33.41 H new ATOM 0 HB2 GLN A 19 -5.146 14.004 -0.525 1.00 70.10 H new ATOM 0 HB3 GLN A 19 -5.355 15.270 0.668 1.00 70.10 H new ATOM 0 HG2 GLN A 19 -6.707 15.751 -1.292 1.00 65.51 H new ATOM 0 HG3 GLN A 19 -5.455 16.966 -1.122 1.00 65.51 H new ATOM 0 HE21 GLN A 19 -3.968 17.282 -2.736 1.00 32.44 H new ATOM 0 HE22 GLN A 19 -3.931 16.338 -4.229 1.00 32.44 H new ATOM 285 N GLN A 20 -3.384 15.135 2.157 1.00 30.13 N ATOM 286 CA GLN A 20 -3.062 15.579 3.508 1.00 40.42 C ATOM 287 C GLN A 20 -1.597 15.307 3.835 1.00 2.01 C ATOM 288 O GLN A 20 -1.015 14.336 3.352 1.00 40.43 O ATOM 289 CB GLN A 20 -3.962 14.879 4.526 1.00 14.43 C ATOM 290 CG GLN A 20 -4.771 15.838 5.384 1.00 32.42 C ATOM 291 CD GLN A 20 -5.683 15.121 6.361 1.00 73.01 C ATOM 292 OE1 GLN A 20 -5.252 14.224 7.086 1.00 60.23 O ATOM 293 NE2 GLN A 20 -6.951 15.515 6.387 1.00 65.22 N ATOM 0 H GLN A 20 -3.906 14.259 2.114 1.00 30.13 H new ATOM 0 HA GLN A 20 -3.234 16.654 3.561 1.00 40.42 H new ATOM 0 HB2 GLN A 20 -4.645 14.213 3.998 1.00 14.43 H new ATOM 0 HB3 GLN A 20 -3.346 14.255 5.174 1.00 14.43 H new ATOM 0 HG2 GLN A 20 -4.091 16.487 5.937 1.00 32.42 H new ATOM 0 HG3 GLN A 20 -5.370 16.480 4.738 1.00 32.42 H new ATOM 0 HE21 GLN A 20 -7.266 16.263 5.768 1.00 65.22 H new ATOM 0 HE22 GLN A 20 -7.610 15.070 7.026 1.00 65.22 H new ATOM 302 N GLU A 21 -1.008 16.170 4.656 1.00 20.14 N ATOM 303 CA GLU A 21 0.389 16.021 5.046 1.00 51.12 C ATOM 304 C GLU A 21 0.609 14.711 5.796 1.00 44.31 C ATOM 305 O GLU A 21 1.744 14.273 5.979 1.00 14.55 O ATOM 306 CB GLU A 21 0.825 17.200 5.919 1.00 50.51 C ATOM 307 CG GLU A 21 0.028 17.334 7.205 1.00 24.42 C ATOM 308 CD GLU A 21 -0.868 18.557 7.211 1.00 31.00 C ATOM 309 OE1 GLU A 21 -1.902 18.538 6.509 1.00 1.13 O ATOM 310 OE2 GLU A 21 -0.537 19.532 7.916 1.00 13.04 O ATOM 0 H GLU A 21 -1.476 16.979 5.064 1.00 20.14 H new ATOM 0 HA GLU A 21 0.993 16.005 4.139 1.00 51.12 H new ATOM 0 HB2 GLU A 21 1.881 17.087 6.166 1.00 50.51 H new ATOM 0 HB3 GLU A 21 0.729 18.121 5.345 1.00 50.51 H new ATOM 0 HG2 GLU A 21 -0.581 16.441 7.345 1.00 24.42 H new ATOM 0 HG3 GLU A 21 0.715 17.387 8.050 1.00 24.42 H new ATOM 318 N GLN A 22 -0.485 14.091 6.225 1.00 5.44 N ATOM 319 CA GLN A 22 -0.412 12.831 6.956 1.00 41.55 C ATOM 320 C GLN A 22 -0.343 11.648 5.996 1.00 62.24 C ATOM 321 O GLN A 22 0.229 10.607 6.318 1.00 42.12 O ATOM 322 CB GLN A 22 -1.620 12.682 7.881 1.00 64.55 C ATOM 323 CG GLN A 22 -1.638 11.373 8.652 1.00 21.53 C ATOM 324 CD GLN A 22 -2.427 11.467 9.944 1.00 54.11 C ATOM 325 OE1 GLN A 22 -2.676 12.560 10.454 1.00 11.01 O ATOM 326 NE2 GLN A 22 -2.824 10.319 10.480 1.00 33.33 N ATOM 0 H GLN A 22 -1.432 14.440 6.079 1.00 5.44 H new ATOM 0 HA GLN A 22 0.497 12.842 7.557 1.00 41.55 H new ATOM 0 HB2 GLN A 22 -1.630 13.511 8.589 1.00 64.55 H new ATOM 0 HB3 GLN A 22 -2.532 12.758 7.289 1.00 64.55 H new ATOM 0 HG2 GLN A 22 -2.068 10.592 8.024 1.00 21.53 H new ATOM 0 HG3 GLN A 22 -0.614 11.074 8.877 1.00 21.53 H new ATOM 0 HE21 GLN A 22 -2.595 9.436 10.023 1.00 33.33 H new ATOM 0 HE22 GLN A 22 -3.358 10.320 11.349 1.00 33.33 H new ATOM 335 N GLU A 23 -0.930 11.816 4.814 1.00 1.10 N ATOM 336 CA GLU A 23 -0.936 10.761 3.808 1.00 4.50 C ATOM 337 C GLU A 23 0.447 10.597 3.183 1.00 61.40 C ATOM 338 O GLU A 23 1.279 11.502 3.245 1.00 54.33 O ATOM 339 CB GLU A 23 -1.966 11.069 2.720 1.00 24.43 C ATOM 340 CG GLU A 23 -3.396 11.113 3.230 1.00 35.43 C ATOM 341 CD GLU A 23 -4.281 12.030 2.409 1.00 21.11 C ATOM 342 OE1 GLU A 23 -3.780 12.612 1.425 1.00 64.02 O ATOM 343 OE2 GLU A 23 -5.475 12.165 2.750 1.00 63.45 O ATOM 0 H GLU A 23 -1.407 12.672 4.531 1.00 1.10 H new ATOM 0 HA GLU A 23 -1.206 9.827 4.300 1.00 4.50 H new ATOM 0 HB2 GLU A 23 -1.723 12.028 2.262 1.00 24.43 H new ATOM 0 HB3 GLU A 23 -1.892 10.314 1.937 1.00 24.43 H new ATOM 0 HG2 GLU A 23 -3.813 10.106 3.218 1.00 35.43 H new ATOM 0 HG3 GLU A 23 -3.397 11.447 4.268 1.00 35.43 H new ATOM 351 N LEU A 24 0.684 9.437 2.582 1.00 4.30 N ATOM 352 CA LEU A 24 1.965 9.153 1.945 1.00 15.33 C ATOM 353 C LEU A 24 1.845 9.217 0.426 1.00 53.23 C ATOM 354 O LEU A 24 0.822 8.837 -0.142 1.00 0.41 O ATOM 355 CB LEU A 24 2.474 7.773 2.370 1.00 73.35 C ATOM 356 CG LEU A 24 3.928 7.710 2.839 1.00 45.24 C ATOM 357 CD1 LEU A 24 4.345 6.269 3.088 1.00 30.33 C ATOM 358 CD2 LEU A 24 4.847 8.363 1.817 1.00 54.21 C ATOM 0 H LEU A 24 0.006 8.677 2.522 1.00 4.30 H new ATOM 0 HA LEU A 24 2.678 9.912 2.267 1.00 15.33 H new ATOM 0 HB2 LEU A 24 1.837 7.405 3.174 1.00 73.35 H new ATOM 0 HB3 LEU A 24 2.354 7.089 1.530 1.00 73.35 H new ATOM 0 HG LEU A 24 4.012 8.259 3.777 1.00 45.24 H new ATOM 0 HD11 LEU A 24 5.383 6.243 3.421 1.00 30.33 H new ATOM 0 HD12 LEU A 24 3.706 5.833 3.856 1.00 30.33 H new ATOM 0 HD13 LEU A 24 4.246 5.697 2.166 1.00 30.33 H new ATOM 0 HD21 LEU A 24 5.878 8.309 2.168 1.00 54.21 H new ATOM 0 HD22 LEU A 24 4.760 7.841 0.864 1.00 54.21 H new ATOM 0 HD23 LEU A 24 4.563 9.407 1.687 1.00 54.21 H new ATOM 370 N ASP A 25 2.897 9.701 -0.225 1.00 5.43 N ATOM 371 CA ASP A 25 2.912 9.812 -1.680 1.00 34.33 C ATOM 372 C ASP A 25 3.249 8.471 -2.324 1.00 75.32 C ATOM 373 O ASP A 25 4.086 7.723 -1.820 1.00 21.24 O ATOM 374 CB ASP A 25 3.921 10.873 -2.122 1.00 13.34 C ATOM 375 CG ASP A 25 5.334 10.549 -1.674 1.00 35.22 C ATOM 376 OD1 ASP A 25 5.927 11.369 -0.942 1.00 33.43 O ATOM 377 OD2 ASP A 25 5.845 9.476 -2.055 1.00 45.05 O ATOM 0 H ASP A 25 3.751 10.023 0.231 1.00 5.43 H new ATOM 0 HA ASP A 25 1.916 10.111 -2.007 1.00 34.33 H new ATOM 0 HB2 ASP A 25 3.898 10.962 -3.208 1.00 13.34 H new ATOM 0 HB3 ASP A 25 3.627 11.841 -1.717 1.00 13.34 H new ATOM 383 N ILE A 26 2.591 8.175 -3.439 1.00 71.54 N ATOM 384 CA ILE A 26 2.820 6.925 -4.153 1.00 4.34 C ATOM 385 C ILE A 26 3.323 7.184 -5.568 1.00 62.22 C ATOM 386 O ILE A 26 3.424 8.331 -6.004 1.00 11.32 O ATOM 387 CB ILE A 26 1.539 6.073 -4.222 1.00 3.33 C ATOM 388 CG1 ILE A 26 0.720 6.444 -5.460 1.00 2.33 C ATOM 389 CG2 ILE A 26 0.712 6.256 -2.959 1.00 32.14 C ATOM 390 CD1 ILE A 26 -0.585 5.687 -5.570 1.00 12.10 C ATOM 0 H ILE A 26 1.894 8.784 -3.868 1.00 71.54 H new ATOM 0 HA ILE A 26 3.580 6.378 -3.595 1.00 4.34 H new ATOM 0 HB ILE A 26 1.822 5.023 -4.298 1.00 3.33 H new ATOM 0 HG12 ILE A 26 0.510 7.513 -5.440 1.00 2.33 H new ATOM 0 HG13 ILE A 26 1.318 6.254 -6.352 1.00 2.33 H new ATOM 0 HG21 ILE A 26 -0.190 5.647 -3.023 1.00 32.14 H new ATOM 0 HG22 ILE A 26 1.297 5.947 -2.093 1.00 32.14 H new ATOM 0 HG23 ILE A 26 0.435 7.305 -2.854 1.00 32.14 H new ATOM 0 HD11 ILE A 26 -1.113 6.001 -6.471 1.00 12.10 H new ATOM 0 HD12 ILE A 26 -0.382 4.617 -5.622 1.00 12.10 H new ATOM 0 HD13 ILE A 26 -1.202 5.897 -4.696 1.00 12.10 H new ATOM 402 N LYS A 27 3.634 6.109 -6.286 1.00 23.40 N ATOM 403 CA LYS A 27 4.123 6.218 -7.655 1.00 40.32 C ATOM 404 C LYS A 27 3.765 4.974 -8.462 1.00 15.35 C ATOM 405 O LYS A 27 3.811 3.855 -7.949 1.00 2.10 O ATOM 406 CB LYS A 27 5.639 6.425 -7.662 1.00 44.44 C ATOM 407 CG LYS A 27 6.234 6.515 -9.057 1.00 15.11 C ATOM 408 CD LYS A 27 5.950 7.864 -9.698 1.00 3.54 C ATOM 409 CE LYS A 27 5.262 7.705 -11.045 1.00 72.45 C ATOM 410 NZ LYS A 27 5.725 8.724 -12.027 1.00 41.51 N ATOM 0 H LYS A 27 3.556 5.152 -5.942 1.00 23.40 H new ATOM 0 HA LYS A 27 3.643 7.080 -8.118 1.00 40.32 H new ATOM 0 HB2 LYS A 27 5.875 7.338 -7.116 1.00 44.44 H new ATOM 0 HB3 LYS A 27 6.112 5.602 -7.127 1.00 44.44 H new ATOM 0 HG2 LYS A 27 7.311 6.355 -9.005 1.00 15.11 H new ATOM 0 HG3 LYS A 27 5.823 5.721 -9.681 1.00 15.11 H new ATOM 0 HD2 LYS A 27 5.322 8.458 -9.035 1.00 3.54 H new ATOM 0 HD3 LYS A 27 6.884 8.411 -9.827 1.00 3.54 H new ATOM 0 HE2 LYS A 27 5.458 6.707 -11.437 1.00 72.45 H new ATOM 0 HE3 LYS A 27 4.183 7.790 -10.914 1.00 72.45 H new ATOM 0 HZ1 LYS A 27 5.233 8.582 -12.932 1.00 41.51 H new ATOM 0 HZ2 LYS A 27 5.516 9.676 -11.664 1.00 41.51 H new ATOM 0 HZ3 LYS A 27 6.750 8.626 -12.171 1.00 41.51 H new ATOM 424 N LYS A 28 3.411 5.174 -9.726 1.00 72.34 N ATOM 425 CA LYS A 28 3.047 4.070 -10.604 1.00 4.40 C ATOM 426 C LYS A 28 4.111 2.977 -10.571 1.00 1.42 C ATOM 427 O LYS A 28 5.304 3.256 -10.674 1.00 43.30 O ATOM 428 CB LYS A 28 2.861 4.570 -12.039 1.00 35.13 C ATOM 429 CG LYS A 28 2.672 3.456 -13.053 1.00 33.04 C ATOM 430 CD LYS A 28 3.582 3.637 -14.256 1.00 33.10 C ATOM 431 CE LYS A 28 3.007 2.968 -15.495 1.00 14.32 C ATOM 432 NZ LYS A 28 3.523 3.585 -16.748 1.00 51.03 N ATOM 0 H LYS A 28 3.368 6.093 -10.166 1.00 72.34 H new ATOM 0 HA LYS A 28 2.106 3.651 -10.247 1.00 4.40 H new ATOM 0 HB2 LYS A 28 1.996 5.232 -12.074 1.00 35.13 H new ATOM 0 HB3 LYS A 28 3.729 5.164 -12.323 1.00 35.13 H new ATOM 0 HG2 LYS A 28 2.877 2.495 -12.582 1.00 33.04 H new ATOM 0 HG3 LYS A 28 1.633 3.434 -13.382 1.00 33.04 H new ATOM 0 HD2 LYS A 28 3.725 4.700 -14.449 1.00 33.10 H new ATOM 0 HD3 LYS A 28 4.564 3.218 -14.037 1.00 33.10 H new ATOM 0 HE2 LYS A 28 3.256 1.907 -15.483 1.00 14.32 H new ATOM 0 HE3 LYS A 28 1.920 3.041 -15.475 1.00 14.32 H new ATOM 0 HZ1 LYS A 28 3.108 3.101 -17.570 1.00 51.03 H new ATOM 0 HZ2 LYS A 28 3.264 4.592 -16.771 1.00 51.03 H new ATOM 0 HZ3 LYS A 28 4.558 3.493 -16.779 1.00 51.03 H new ATOM 446 N ASN A 29 3.669 1.731 -10.429 1.00 44.44 N ATOM 447 CA ASN A 29 4.584 0.596 -10.383 1.00 63.32 C ATOM 448 C ASN A 29 5.514 0.694 -9.178 1.00 33.25 C ATOM 449 O ASN A 29 6.711 0.429 -9.282 1.00 34.41 O ATOM 450 CB ASN A 29 5.407 0.526 -11.671 1.00 41.13 C ATOM 451 CG ASN A 29 4.829 -0.455 -12.674 1.00 55.31 C ATOM 452 OD1 ASN A 29 5.163 -1.640 -12.663 1.00 54.34 O ATOM 453 ND2 ASN A 29 3.958 0.037 -13.547 1.00 45.22 N ATOM 0 H ASN A 29 2.684 1.482 -10.344 1.00 44.44 H new ATOM 0 HA ASN A 29 3.990 -0.313 -10.288 1.00 63.32 H new ATOM 0 HB2 ASN A 29 5.455 1.517 -12.122 1.00 41.13 H new ATOM 0 HB3 ASN A 29 6.430 0.235 -11.430 1.00 41.13 H new ATOM 0 HD21 ASN A 29 3.536 -0.574 -14.246 1.00 45.22 H new ATOM 0 HD22 ASN A 29 3.711 1.026 -13.519 1.00 45.22 H new ATOM 460 N GLU A 30 4.953 1.077 -8.035 1.00 22.21 N ATOM 461 CA GLU A 30 5.732 1.210 -6.809 1.00 65.11 C ATOM 462 C GLU A 30 5.207 0.272 -5.726 1.00 54.14 C ATOM 463 O GLU A 30 4.054 0.375 -5.306 1.00 62.13 O ATOM 464 CB GLU A 30 5.695 2.655 -6.309 1.00 61.05 C ATOM 465 CG GLU A 30 6.769 2.973 -5.283 1.00 5.41 C ATOM 466 CD GLU A 30 7.750 4.020 -5.771 1.00 55.32 C ATOM 467 OE1 GLU A 30 7.706 5.158 -5.256 1.00 43.12 O ATOM 468 OE2 GLU A 30 8.562 3.705 -6.665 1.00 3.12 O ATOM 0 H GLU A 30 3.963 1.300 -7.932 1.00 22.21 H new ATOM 0 HA GLU A 30 6.763 0.937 -7.033 1.00 65.11 H new ATOM 0 HB2 GLU A 30 5.807 3.328 -7.159 1.00 61.05 H new ATOM 0 HB3 GLU A 30 4.717 2.854 -5.872 1.00 61.05 H new ATOM 0 HG2 GLU A 30 6.297 3.323 -4.365 1.00 5.41 H new ATOM 0 HG3 GLU A 30 7.311 2.060 -5.035 1.00 5.41 H new ATOM 476 N ARG A 31 6.061 -0.642 -5.278 1.00 23.35 N ATOM 477 CA ARG A 31 5.683 -1.600 -4.245 1.00 75.14 C ATOM 478 C ARG A 31 5.875 -1.002 -2.854 1.00 1.41 C ATOM 479 O ARG A 31 6.979 -0.594 -2.489 1.00 75.45 O ATOM 480 CB ARG A 31 6.509 -2.879 -4.380 1.00 2.04 C ATOM 481 CG ARG A 31 6.452 -3.498 -5.768 1.00 31.13 C ATOM 482 CD ARG A 31 5.336 -4.526 -5.873 1.00 4.41 C ATOM 483 NE ARG A 31 5.815 -5.882 -5.616 1.00 14.12 N ATOM 484 CZ ARG A 31 6.670 -6.522 -6.405 1.00 24.42 C ATOM 485 NH1 ARG A 31 7.137 -5.933 -7.497 1.00 44.10 N ATOM 486 NH2 ARG A 31 7.059 -7.754 -6.103 1.00 11.10 N ATOM 0 H ARG A 31 7.019 -0.740 -5.614 1.00 23.35 H new ATOM 0 HA ARG A 31 4.628 -1.841 -4.376 1.00 75.14 H new ATOM 0 HB2 ARG A 31 7.547 -2.659 -4.132 1.00 2.04 H new ATOM 0 HB3 ARG A 31 6.155 -3.608 -3.651 1.00 2.04 H new ATOM 0 HG2 ARG A 31 6.298 -2.715 -6.511 1.00 31.13 H new ATOM 0 HG3 ARG A 31 7.407 -3.971 -5.996 1.00 31.13 H new ATOM 0 HD2 ARG A 31 4.548 -4.279 -5.162 1.00 4.41 H new ATOM 0 HD3 ARG A 31 4.893 -4.480 -6.868 1.00 4.41 H new ATOM 0 HE ARG A 31 5.474 -6.364 -4.784 1.00 14.12 H new ATOM 0 HH11 ARG A 31 6.840 -4.986 -7.733 1.00 44.10 H new ATOM 0 HH12 ARG A 31 7.794 -6.427 -8.102 1.00 44.10 H new ATOM 0 HH21 ARG A 31 6.701 -8.211 -5.264 1.00 11.10 H new ATOM 0 HH22 ARG A 31 7.716 -8.245 -6.710 1.00 11.10 H new ATOM 500 N LEU A 32 4.795 -0.954 -2.083 1.00 12.15 N ATOM 501 CA LEU A 32 4.843 -0.406 -0.731 1.00 1.31 C ATOM 502 C LEU A 32 4.526 -1.481 0.304 1.00 24.04 C ATOM 503 O LEU A 32 4.028 -2.555 -0.035 1.00 32.41 O ATOM 504 CB LEU A 32 3.859 0.755 -0.595 1.00 73.42 C ATOM 505 CG LEU A 32 4.238 2.045 -1.323 1.00 41.15 C ATOM 506 CD1 LEU A 32 5.673 2.435 -1.005 1.00 71.54 C ATOM 507 CD2 LEU A 32 4.046 1.887 -2.824 1.00 61.01 C ATOM 0 H LEU A 32 3.875 -1.288 -2.370 1.00 12.15 H new ATOM 0 HA LEU A 32 5.854 -0.040 -0.550 1.00 1.31 H new ATOM 0 HB2 LEU A 32 2.887 0.426 -0.963 1.00 73.42 H new ATOM 0 HB3 LEU A 32 3.739 0.981 0.465 1.00 73.42 H new ATOM 0 HG LEU A 32 3.581 2.842 -0.975 1.00 41.15 H new ATOM 0 HD11 LEU A 32 5.925 3.355 -1.532 1.00 71.54 H new ATOM 0 HD12 LEU A 32 5.778 2.591 0.069 1.00 71.54 H new ATOM 0 HD13 LEU A 32 6.346 1.639 -1.324 1.00 71.54 H new ATOM 0 HD21 LEU A 32 4.321 2.815 -3.326 1.00 61.01 H new ATOM 0 HD22 LEU A 32 4.678 1.077 -3.188 1.00 61.01 H new ATOM 0 HD23 LEU A 32 3.002 1.656 -3.035 1.00 61.01 H new ATOM 519 N TRP A 33 4.814 -1.184 1.565 1.00 0.11 N ATOM 520 CA TRP A 33 4.557 -2.124 2.650 1.00 10.43 C ATOM 521 C TRP A 33 3.264 -1.774 3.379 1.00 41.25 C ATOM 522 O TRP A 33 3.139 -0.692 3.955 1.00 31.32 O ATOM 523 CB TRP A 33 5.728 -2.131 3.635 1.00 75.54 C ATOM 524 CG TRP A 33 7.021 -2.568 3.018 1.00 74.32 C ATOM 525 CD1 TRP A 33 7.503 -3.843 2.943 1.00 11.21 C ATOM 526 CD2 TRP A 33 7.999 -1.730 2.392 1.00 12.13 C ATOM 527 NE1 TRP A 33 8.721 -3.849 2.308 1.00 0.40 N ATOM 528 CE2 TRP A 33 9.047 -2.565 1.959 1.00 54.44 C ATOM 529 CE3 TRP A 33 8.089 -0.356 2.154 1.00 44.12 C ATOM 530 CZ2 TRP A 33 10.171 -2.069 1.304 1.00 61.14 C ATOM 531 CZ3 TRP A 33 9.205 0.135 1.503 1.00 41.12 C ATOM 532 CH2 TRP A 33 10.233 -0.719 1.083 1.00 25.02 C ATOM 0 H TRP A 33 5.226 -0.299 1.862 1.00 0.11 H new ATOM 0 HA TRP A 33 4.450 -3.119 2.218 1.00 10.43 H new ATOM 0 HB2 TRP A 33 5.851 -1.130 4.049 1.00 75.54 H new ATOM 0 HB3 TRP A 33 5.489 -2.793 4.467 1.00 75.54 H new ATOM 0 HD1 TRP A 33 7.000 -4.719 3.327 1.00 11.21 H new ATOM 0 HE1 TRP A 33 9.290 -4.675 2.126 1.00 0.40 H new ATOM 0 HE3 TRP A 33 7.301 0.310 2.473 1.00 44.12 H new ATOM 0 HZ2 TRP A 33 10.966 -2.726 0.982 1.00 61.14 H new ATOM 0 HZ3 TRP A 33 9.286 1.195 1.315 1.00 41.12 H new ATOM 0 HH2 TRP A 33 11.091 -0.305 0.575 1.00 25.02 H new ATOM 543 N LEU A 34 2.307 -2.694 3.351 1.00 74.12 N ATOM 544 CA LEU A 34 1.023 -2.482 4.010 1.00 50.20 C ATOM 545 C LEU A 34 1.137 -2.715 5.513 1.00 11.14 C ATOM 546 O LEU A 34 1.604 -3.766 5.955 1.00 20.03 O ATOM 547 CB LEU A 34 -0.037 -3.412 3.417 1.00 30.03 C ATOM 548 CG LEU A 34 -1.462 -3.224 3.938 1.00 51.04 C ATOM 549 CD1 LEU A 34 -2.090 -1.975 3.337 1.00 44.11 C ATOM 550 CD2 LEU A 34 -2.309 -4.450 3.629 1.00 44.02 C ATOM 0 H LEU A 34 2.395 -3.594 2.879 1.00 74.12 H new ATOM 0 HA LEU A 34 0.724 -1.447 3.843 1.00 50.20 H new ATOM 0 HB2 LEU A 34 -0.046 -3.277 2.335 1.00 30.03 H new ATOM 0 HB3 LEU A 34 0.265 -4.442 3.607 1.00 30.03 H new ATOM 0 HG LEU A 34 -1.419 -3.100 5.020 1.00 51.04 H new ATOM 0 HD11 LEU A 34 -3.104 -1.858 3.719 1.00 44.11 H new ATOM 0 HD12 LEU A 34 -1.496 -1.102 3.609 1.00 44.11 H new ATOM 0 HD13 LEU A 34 -2.120 -2.069 2.252 1.00 44.11 H new ATOM 0 HD21 LEU A 34 -3.320 -4.298 4.007 1.00 44.02 H new ATOM 0 HD22 LEU A 34 -2.344 -4.605 2.551 1.00 44.02 H new ATOM 0 HD23 LEU A 34 -1.870 -5.325 4.108 1.00 44.02 H new ATOM 562 N LEU A 35 0.706 -1.731 6.294 1.00 2.22 N ATOM 563 CA LEU A 35 0.757 -1.829 7.748 1.00 13.34 C ATOM 564 C LEU A 35 -0.639 -2.024 8.332 1.00 64.43 C ATOM 565 O LEU A 35 -0.922 -3.041 8.964 1.00 22.11 O ATOM 566 CB LEU A 35 1.400 -0.574 8.342 1.00 22.45 C ATOM 567 CG LEU A 35 2.852 -0.310 7.941 1.00 35.00 C ATOM 568 CD1 LEU A 35 3.283 1.079 8.386 1.00 44.42 C ATOM 569 CD2 LEU A 35 3.770 -1.370 8.531 1.00 13.22 C ATOM 0 H LEU A 35 0.317 -0.855 5.944 1.00 2.22 H new ATOM 0 HA LEU A 35 1.363 -2.698 8.007 1.00 13.34 H new ATOM 0 HB2 LEU A 35 0.801 0.289 8.051 1.00 22.45 H new ATOM 0 HB3 LEU A 35 1.351 -0.645 9.429 1.00 22.45 H new ATOM 0 HG LEU A 35 2.924 -0.361 6.855 1.00 35.00 H new ATOM 0 HD11 LEU A 35 4.319 1.250 8.093 1.00 44.42 H new ATOM 0 HD12 LEU A 35 2.644 1.826 7.915 1.00 44.42 H new ATOM 0 HD13 LEU A 35 3.195 1.157 9.470 1.00 44.42 H new ATOM 0 HD21 LEU A 35 4.799 -1.166 8.235 1.00 13.22 H new ATOM 0 HD22 LEU A 35 3.695 -1.352 9.618 1.00 13.22 H new ATOM 0 HD23 LEU A 35 3.475 -2.353 8.163 1.00 13.22 H new ATOM 581 N ASP A 36 -1.508 -1.043 8.111 1.00 25.02 N ATOM 582 CA ASP A 36 -2.876 -1.107 8.610 1.00 14.45 C ATOM 583 C ASP A 36 -3.878 -0.906 7.479 1.00 61.31 C ATOM 584 O ASP A 36 -3.993 0.187 6.924 1.00 54.32 O ATOM 585 CB ASP A 36 -3.095 -0.053 9.697 1.00 70.44 C ATOM 586 CG ASP A 36 -3.451 -0.666 11.036 1.00 21.31 C ATOM 587 OD1 ASP A 36 -4.624 -1.055 11.219 1.00 20.22 O ATOM 588 OD2 ASP A 36 -2.556 -0.758 11.903 1.00 72.51 O ATOM 0 H ASP A 36 -1.289 -0.194 7.589 1.00 25.02 H new ATOM 0 HA ASP A 36 -3.034 -2.097 9.038 1.00 14.45 H new ATOM 0 HB2 ASP A 36 -2.191 0.547 9.804 1.00 70.44 H new ATOM 0 HB3 ASP A 36 -3.892 0.624 9.387 1.00 70.44 H new ATOM 594 N ASP A 37 -4.601 -1.968 7.139 1.00 21.13 N ATOM 595 CA ASP A 37 -5.594 -1.908 6.074 1.00 64.23 C ATOM 596 C ASP A 37 -6.990 -2.200 6.614 1.00 25.43 C ATOM 597 O ASP A 37 -7.842 -2.736 5.904 1.00 42.24 O ATOM 598 CB ASP A 37 -5.244 -2.902 4.964 1.00 15.34 C ATOM 599 CG ASP A 37 -5.149 -4.327 5.474 1.00 33.53 C ATOM 600 OD1 ASP A 37 -5.457 -5.257 4.699 1.00 75.21 O ATOM 601 OD2 ASP A 37 -4.767 -4.513 6.648 1.00 11.30 O ATOM 0 H ASP A 37 -4.517 -2.881 7.586 1.00 21.13 H new ATOM 0 HA ASP A 37 -5.588 -0.899 5.662 1.00 64.23 H new ATOM 0 HB2 ASP A 37 -6.000 -2.849 4.181 1.00 15.34 H new ATOM 0 HB3 ASP A 37 -4.295 -2.617 4.511 1.00 15.34 H new ATOM 607 N SER A 38 -7.217 -1.846 7.874 1.00 21.50 N ATOM 608 CA SER A 38 -8.509 -2.074 8.511 1.00 12.32 C ATOM 609 C SER A 38 -9.421 -0.863 8.342 1.00 64.10 C ATOM 610 O SER A 38 -10.600 -1.000 8.015 1.00 62.23 O ATOM 611 CB SER A 38 -8.320 -2.379 10.000 1.00 44.12 C ATOM 612 OG SER A 38 -9.552 -2.728 10.609 1.00 50.15 O ATOM 0 H SER A 38 -6.523 -1.400 8.474 1.00 21.50 H new ATOM 0 HA SER A 38 -8.978 -2.930 8.027 1.00 12.32 H new ATOM 0 HB2 SER A 38 -7.607 -3.195 10.120 1.00 44.12 H new ATOM 0 HB3 SER A 38 -7.896 -1.509 10.502 1.00 44.12 H new ATOM 0 HG SER A 38 -9.405 -2.920 11.559 1.00 50.15 H new ATOM 618 N LYS A 39 -8.866 0.323 8.565 1.00 61.42 N ATOM 619 CA LYS A 39 -9.626 1.561 8.435 1.00 64.42 C ATOM 620 C LYS A 39 -9.855 1.908 6.968 1.00 64.41 C ATOM 621 O LYS A 39 -9.071 1.524 6.099 1.00 32.30 O ATOM 622 CB LYS A 39 -8.894 2.709 9.134 1.00 24.14 C ATOM 623 CG LYS A 39 -9.429 3.015 10.522 1.00 31.21 C ATOM 624 CD LYS A 39 -10.673 3.886 10.461 1.00 65.11 C ATOM 625 CE LYS A 39 -10.345 5.346 10.728 1.00 55.33 C ATOM 626 NZ LYS A 39 -10.637 6.207 9.548 1.00 0.44 N ATOM 0 H LYS A 39 -7.892 0.453 8.837 1.00 61.42 H new ATOM 0 HA LYS A 39 -10.596 1.414 8.910 1.00 64.42 H new ATOM 0 HB2 LYS A 39 -7.835 2.462 9.208 1.00 24.14 H new ATOM 0 HB3 LYS A 39 -8.970 3.605 8.519 1.00 24.14 H new ATOM 0 HG2 LYS A 39 -9.661 2.083 11.037 1.00 31.21 H new ATOM 0 HG3 LYS A 39 -8.659 3.519 11.107 1.00 31.21 H new ATOM 0 HD2 LYS A 39 -11.138 3.790 9.480 1.00 65.11 H new ATOM 0 HD3 LYS A 39 -11.400 3.536 11.194 1.00 65.11 H new ATOM 0 HE2 LYS A 39 -10.921 5.697 11.584 1.00 55.33 H new ATOM 0 HE3 LYS A 39 -9.292 5.439 10.993 1.00 55.33 H new ATOM 0 HZ1 LYS A 39 -10.400 7.195 9.772 1.00 0.44 H new ATOM 0 HZ2 LYS A 39 -10.068 5.889 8.737 1.00 0.44 H new ATOM 0 HZ3 LYS A 39 -11.647 6.139 9.310 1.00 0.44 H new ATOM 640 N SER A 40 -10.933 2.637 6.697 1.00 74.42 N ATOM 641 CA SER A 40 -11.266 3.034 5.334 1.00 14.30 C ATOM 642 C SER A 40 -10.002 3.296 4.520 1.00 13.14 C ATOM 643 O SER A 40 -9.850 2.789 3.409 1.00 72.34 O ATOM 644 CB SER A 40 -12.146 4.284 5.345 1.00 60.43 C ATOM 645 OG SER A 40 -13.521 3.940 5.358 1.00 12.14 O ATOM 0 H SER A 40 -11.591 2.965 7.404 1.00 74.42 H new ATOM 0 HA SER A 40 -11.815 2.216 4.868 1.00 14.30 H new ATOM 0 HB2 SER A 40 -11.911 4.890 6.220 1.00 60.43 H new ATOM 0 HB3 SER A 40 -11.929 4.893 4.468 1.00 60.43 H new ATOM 0 HG SER A 40 -14.062 4.757 5.367 1.00 12.14 H new ATOM 651 N TRP A 41 -9.097 4.089 5.084 1.00 72.41 N ATOM 652 CA TRP A 41 -7.846 4.419 4.411 1.00 71.41 C ATOM 653 C TRP A 41 -6.787 3.355 4.680 1.00 60.35 C ATOM 654 O TRP A 41 -6.480 3.050 5.832 1.00 45.22 O ATOM 655 CB TRP A 41 -7.340 5.787 4.873 1.00 23.43 C ATOM 656 CG TRP A 41 -8.099 6.933 4.275 1.00 13.00 C ATOM 657 CD1 TRP A 41 -9.372 7.322 4.581 1.00 33.51 C ATOM 658 CD2 TRP A 41 -7.632 7.837 3.268 1.00 62.04 C ATOM 659 NE1 TRP A 41 -9.725 8.413 3.825 1.00 45.15 N ATOM 660 CE2 TRP A 41 -8.675 8.749 3.012 1.00 53.23 C ATOM 661 CE3 TRP A 41 -6.434 7.967 2.559 1.00 33.43 C ATOM 662 CZ2 TRP A 41 -8.554 9.774 2.076 1.00 31.33 C ATOM 663 CZ3 TRP A 41 -6.317 8.984 1.631 1.00 11.24 C ATOM 664 CH2 TRP A 41 -7.371 9.877 1.397 1.00 33.00 C ATOM 0 H TRP A 41 -9.206 4.515 6.004 1.00 72.41 H new ATOM 0 HA TRP A 41 -8.037 4.453 3.338 1.00 71.41 H new ATOM 0 HB2 TRP A 41 -7.407 5.843 5.959 1.00 23.43 H new ATOM 0 HB3 TRP A 41 -6.286 5.883 4.613 1.00 23.43 H new ATOM 0 HD1 TRP A 41 -10.008 6.842 5.310 1.00 33.51 H new ATOM 0 HE1 TRP A 41 -10.623 8.895 3.863 1.00 45.15 H new ATOM 0 HE3 TRP A 41 -5.615 7.285 2.733 1.00 33.43 H new ATOM 0 HZ2 TRP A 41 -9.365 10.463 1.893 1.00 31.33 H new ATOM 0 HZ3 TRP A 41 -5.397 9.093 1.076 1.00 11.24 H new ATOM 0 HH2 TRP A 41 -7.247 10.662 0.666 1.00 33.00 H new ATOM 675 N TRP A 42 -6.234 2.794 3.610 1.00 73.41 N ATOM 676 CA TRP A 42 -5.209 1.764 3.732 1.00 65.03 C ATOM 677 C TRP A 42 -3.852 2.381 4.048 1.00 72.10 C ATOM 678 O TRP A 42 -3.232 3.014 3.193 1.00 23.33 O ATOM 679 CB TRP A 42 -5.123 0.948 2.440 1.00 13.20 C ATOM 680 CG TRP A 42 -6.056 -0.225 2.416 1.00 72.11 C ATOM 681 CD1 TRP A 42 -7.180 -0.394 3.172 1.00 31.12 C ATOM 682 CD2 TRP A 42 -5.944 -1.393 1.595 1.00 60.04 C ATOM 683 NE1 TRP A 42 -7.774 -1.596 2.871 1.00 2.30 N ATOM 684 CE2 TRP A 42 -7.035 -2.227 1.906 1.00 2.03 C ATOM 685 CE3 TRP A 42 -5.029 -1.813 0.625 1.00 32.14 C ATOM 686 CZ2 TRP A 42 -7.233 -3.456 1.282 1.00 33.24 C ATOM 687 CZ3 TRP A 42 -5.227 -3.033 0.008 1.00 23.02 C ATOM 688 CH2 TRP A 42 -6.322 -3.843 0.337 1.00 15.31 C ATOM 0 H TRP A 42 -6.478 3.035 2.649 1.00 73.41 H new ATOM 0 HA TRP A 42 -5.487 1.104 4.554 1.00 65.03 H new ATOM 0 HB2 TRP A 42 -5.345 1.597 1.593 1.00 13.20 H new ATOM 0 HB3 TRP A 42 -4.101 0.593 2.310 1.00 13.20 H new ATOM 0 HD1 TRP A 42 -7.548 0.313 3.900 1.00 31.12 H new ATOM 0 HE1 TRP A 42 -8.627 -1.959 3.297 1.00 2.30 H new ATOM 0 HE3 TRP A 42 -4.183 -1.195 0.363 1.00 32.14 H new ATOM 0 HZ2 TRP A 42 -8.076 -4.082 1.535 1.00 33.24 H new ATOM 0 HZ3 TRP A 42 -4.525 -3.368 -0.741 1.00 23.02 H new ATOM 0 HH2 TRP A 42 -6.449 -4.791 -0.165 1.00 15.31 H new ATOM 699 N ARG A 43 -3.396 2.194 5.282 1.00 1.41 N ATOM 700 CA ARG A 43 -2.111 2.734 5.712 1.00 30.44 C ATOM 701 C ARG A 43 -0.961 1.865 5.212 1.00 61.51 C ATOM 702 O ARG A 43 -0.944 0.653 5.429 1.00 1.10 O ATOM 703 CB ARG A 43 -2.062 2.835 7.238 1.00 3.50 C ATOM 704 CG ARG A 43 -0.707 3.269 7.775 1.00 31.42 C ATOM 705 CD ARG A 43 -0.544 2.895 9.240 1.00 12.22 C ATOM 706 NE ARG A 43 -0.103 4.028 10.049 1.00 30.41 N ATOM 707 CZ ARG A 43 -0.299 4.116 11.360 1.00 30.14 C ATOM 708 NH1 ARG A 43 -0.923 3.141 12.007 1.00 73.34 N ATOM 709 NH2 ARG A 43 0.132 5.180 12.026 1.00 20.55 N ATOM 0 H ARG A 43 -3.897 1.673 6.002 1.00 1.41 H new ATOM 0 HA ARG A 43 -2.002 3.731 5.284 1.00 30.44 H new ATOM 0 HB2 ARG A 43 -2.820 3.544 7.572 1.00 3.50 H new ATOM 0 HB3 ARG A 43 -2.320 1.867 7.667 1.00 3.50 H new ATOM 0 HG2 ARG A 43 0.085 2.802 7.189 1.00 31.42 H new ATOM 0 HG3 ARG A 43 -0.596 4.347 7.659 1.00 31.42 H new ATOM 0 HD2 ARG A 43 -1.492 2.521 9.626 1.00 12.22 H new ATOM 0 HD3 ARG A 43 0.178 2.084 9.329 1.00 12.22 H new ATOM 0 HE ARG A 43 0.382 4.794 9.582 1.00 30.41 H new ATOM 0 HH11 ARG A 43 -1.254 2.321 11.498 1.00 73.34 H new ATOM 0 HH12 ARG A 43 -1.072 3.211 13.014 1.00 73.34 H new ATOM 0 HH21 ARG A 43 0.614 5.931 11.531 1.00 20.55 H new ATOM 0 HH22 ARG A 43 -0.019 5.247 13.033 1.00 20.55 H new ATOM 723 N VAL A 44 -0.001 2.492 4.539 1.00 32.10 N ATOM 724 CA VAL A 44 1.153 1.777 4.008 1.00 70.44 C ATOM 725 C VAL A 44 2.451 2.503 4.343 1.00 23.24 C ATOM 726 O VAL A 44 2.435 3.597 4.906 1.00 71.20 O ATOM 727 CB VAL A 44 1.053 1.607 2.480 1.00 60.31 C ATOM 728 CG1 VAL A 44 -0.312 1.058 2.092 1.00 74.13 C ATOM 729 CG2 VAL A 44 1.324 2.929 1.778 1.00 62.23 C ATOM 0 H VAL A 44 -0.000 3.494 4.349 1.00 32.10 H new ATOM 0 HA VAL A 44 1.159 0.793 4.477 1.00 70.44 H new ATOM 0 HB VAL A 44 1.810 0.891 2.161 1.00 60.31 H new ATOM 0 HG11 VAL A 44 -0.364 0.945 1.009 1.00 74.13 H new ATOM 0 HG12 VAL A 44 -0.462 0.088 2.566 1.00 74.13 H new ATOM 0 HG13 VAL A 44 -1.089 1.748 2.422 1.00 74.13 H new ATOM 0 HG21 VAL A 44 1.249 2.790 0.699 1.00 62.23 H new ATOM 0 HG22 VAL A 44 0.591 3.669 2.100 1.00 62.23 H new ATOM 0 HG23 VAL A 44 2.326 3.276 2.030 1.00 62.23 H new ATOM 739 N ARG A 45 3.575 1.886 3.992 1.00 34.44 N ATOM 740 CA ARG A 45 4.883 2.473 4.257 1.00 25.34 C ATOM 741 C ARG A 45 5.683 2.621 2.966 1.00 43.11 C ATOM 742 O ARG A 45 5.465 1.890 2.002 1.00 25.20 O ATOM 743 CB ARG A 45 5.659 1.612 5.254 1.00 2.32 C ATOM 744 CG ARG A 45 6.634 2.401 6.112 1.00 71.25 C ATOM 745 CD ARG A 45 7.584 1.484 6.865 1.00 11.22 C ATOM 746 NE ARG A 45 8.808 1.225 6.110 1.00 34.54 N ATOM 747 CZ ARG A 45 9.873 0.620 6.624 1.00 31.12 C ATOM 748 NH1 ARG A 45 9.865 0.215 7.886 1.00 4.33 N ATOM 749 NH2 ARG A 45 10.950 0.420 5.874 1.00 24.25 N ATOM 0 H ARG A 45 3.606 0.980 3.524 1.00 34.44 H new ATOM 0 HA ARG A 45 4.729 3.463 4.685 1.00 25.34 H new ATOM 0 HB2 ARG A 45 4.951 1.097 5.904 1.00 2.32 H new ATOM 0 HB3 ARG A 45 6.208 0.845 4.708 1.00 2.32 H new ATOM 0 HG2 ARG A 45 7.207 3.081 5.481 1.00 71.25 H new ATOM 0 HG3 ARG A 45 6.080 3.015 6.822 1.00 71.25 H new ATOM 0 HD2 ARG A 45 7.838 1.934 7.824 1.00 11.22 H new ATOM 0 HD3 ARG A 45 7.083 0.540 7.079 1.00 11.22 H new ATOM 0 HE ARG A 45 8.847 1.525 5.136 1.00 34.54 H new ATOM 0 HH11 ARG A 45 9.039 0.368 8.465 1.00 4.33 H new ATOM 0 HH12 ARG A 45 10.684 -0.249 8.278 1.00 4.33 H new ATOM 0 HH21 ARG A 45 10.960 0.731 4.903 1.00 24.25 H new ATOM 0 HH22 ARG A 45 11.768 -0.045 6.269 1.00 24.25 H new ATOM 763 N ASN A 46 6.610 3.574 2.956 1.00 32.24 N ATOM 764 CA ASN A 46 7.442 3.819 1.784 1.00 13.35 C ATOM 765 C ASN A 46 8.887 3.405 2.047 1.00 73.22 C ATOM 766 O ASN A 46 9.264 3.115 3.182 1.00 23.14 O ATOM 767 CB ASN A 46 7.385 5.297 1.394 1.00 42.55 C ATOM 768 CG ASN A 46 7.609 5.511 -0.091 1.00 60.35 C ATOM 769 OD1 ASN A 46 8.649 5.140 -0.634 1.00 3.23 O ATOM 770 ND2 ASN A 46 6.630 6.116 -0.756 1.00 13.35 N ATOM 0 H ASN A 46 6.804 4.189 3.746 1.00 32.24 H new ATOM 0 HA ASN A 46 7.055 3.218 0.961 1.00 13.35 H new ATOM 0 HB2 ASN A 46 6.415 5.707 1.675 1.00 42.55 H new ATOM 0 HB3 ASN A 46 8.139 5.848 1.956 1.00 42.55 H new ATOM 0 HD21 ASN A 46 6.724 6.289 -1.757 1.00 13.35 H new ATOM 0 HD22 ASN A 46 5.784 6.407 -0.266 1.00 13.35 H new ATOM 777 N SER A 47 9.692 3.382 0.989 1.00 33.31 N ATOM 778 CA SER A 47 11.094 3.002 1.104 1.00 44.50 C ATOM 779 C SER A 47 11.863 4.007 1.955 1.00 71.43 C ATOM 780 O SER A 47 12.914 3.692 2.510 1.00 53.41 O ATOM 781 CB SER A 47 11.732 2.898 -0.283 1.00 22.34 C ATOM 782 OG SER A 47 13.116 2.610 -0.188 1.00 73.32 O ATOM 0 H SER A 47 9.396 3.622 0.043 1.00 33.31 H new ATOM 0 HA SER A 47 11.141 2.029 1.592 1.00 44.50 H new ATOM 0 HB2 SER A 47 11.234 2.118 -0.858 1.00 22.34 H new ATOM 0 HB3 SER A 47 11.588 3.833 -0.824 1.00 22.34 H new ATOM 0 HG SER A 47 13.500 2.547 -1.088 1.00 73.32 H new ATOM 788 N MET A 48 11.328 5.220 2.053 1.00 12.23 N ATOM 789 CA MET A 48 11.962 6.274 2.837 1.00 12.24 C ATOM 790 C MET A 48 11.655 6.104 4.322 1.00 35.51 C ATOM 791 O MET A 48 11.933 6.992 5.128 1.00 63.40 O ATOM 792 CB MET A 48 11.491 7.648 2.360 1.00 75.31 C ATOM 793 CG MET A 48 12.197 8.130 1.103 1.00 21.21 C ATOM 794 SD MET A 48 13.630 9.163 1.463 1.00 31.33 S ATOM 795 CE MET A 48 14.948 7.953 1.385 1.00 10.01 C ATOM 0 H MET A 48 10.457 5.497 1.600 1.00 12.23 H new ATOM 0 HA MET A 48 13.040 6.200 2.696 1.00 12.24 H new ATOM 0 HB2 MET A 48 10.418 7.610 2.172 1.00 75.31 H new ATOM 0 HB3 MET A 48 11.650 8.374 3.157 1.00 75.31 H new ATOM 0 HG2 MET A 48 12.514 7.268 0.516 1.00 21.21 H new ATOM 0 HG3 MET A 48 11.494 8.693 0.489 1.00 21.21 H new ATOM 0 HE1 MET A 48 15.898 8.460 1.213 1.00 10.01 H new ATOM 0 HE2 MET A 48 14.995 7.405 2.326 1.00 10.01 H new ATOM 0 HE3 MET A 48 14.755 7.257 0.569 1.00 10.01 H new ATOM 805 N ASN A 49 11.080 4.960 4.677 1.00 75.10 N ATOM 806 CA ASN A 49 10.734 4.676 6.065 1.00 43.22 C ATOM 807 C ASN A 49 9.506 5.473 6.494 1.00 74.30 C ATOM 808 O ASN A 49 9.005 5.313 7.607 1.00 2.01 O ATOM 809 CB ASN A 49 11.914 5.003 6.983 1.00 31.21 C ATOM 810 CG ASN A 49 11.559 6.038 8.034 1.00 42.02 C ATOM 811 OD1 ASN A 49 11.713 5.801 9.232 1.00 3.13 O ATOM 812 ND2 ASN A 49 11.082 7.194 7.587 1.00 11.52 N ATOM 0 H ASN A 49 10.844 4.214 4.023 1.00 75.10 H new ATOM 0 HA ASN A 49 10.502 3.614 6.146 1.00 43.22 H new ATOM 0 HB2 ASN A 49 12.252 4.091 7.475 1.00 31.21 H new ATOM 0 HB3 ASN A 49 12.747 5.369 6.383 1.00 31.21 H new ATOM 0 HD21 ASN A 49 10.827 7.929 8.246 1.00 11.52 H new ATOM 0 HD22 ASN A 49 10.971 7.347 6.585 1.00 11.52 H new ATOM 819 N LYS A 50 9.024 6.333 5.602 1.00 13.22 N ATOM 820 CA LYS A 50 7.853 7.154 5.886 1.00 60.02 C ATOM 821 C LYS A 50 6.574 6.327 5.796 1.00 51.31 C ATOM 822 O LYS A 50 6.544 5.278 5.153 1.00 5.21 O ATOM 823 CB LYS A 50 7.782 8.330 4.910 1.00 73.40 C ATOM 824 CG LYS A 50 9.099 9.067 4.748 1.00 52.42 C ATOM 825 CD LYS A 50 9.144 9.852 3.448 1.00 55.53 C ATOM 826 CE LYS A 50 9.514 11.309 3.689 1.00 23.51 C ATOM 827 NZ LYS A 50 9.200 12.162 2.510 1.00 73.32 N ATOM 0 H LYS A 50 9.427 6.479 4.676 1.00 13.22 H new ATOM 0 HA LYS A 50 7.946 7.537 6.902 1.00 60.02 H new ATOM 0 HB2 LYS A 50 7.458 7.963 3.936 1.00 73.40 H new ATOM 0 HB3 LYS A 50 7.023 9.032 5.255 1.00 73.40 H new ATOM 0 HG2 LYS A 50 9.243 9.746 5.589 1.00 52.42 H new ATOM 0 HG3 LYS A 50 9.922 8.352 4.771 1.00 52.42 H new ATOM 0 HD2 LYS A 50 9.869 9.398 2.773 1.00 55.53 H new ATOM 0 HD3 LYS A 50 8.173 9.799 2.956 1.00 55.53 H new ATOM 0 HE2 LYS A 50 8.976 11.681 4.561 1.00 23.51 H new ATOM 0 HE3 LYS A 50 10.578 11.381 3.917 1.00 23.51 H new ATOM 0 HZ1 LYS A 50 9.466 13.147 2.713 1.00 73.32 H new ATOM 0 HZ2 LYS A 50 9.733 11.823 1.684 1.00 73.32 H new ATOM 0 HZ3 LYS A 50 8.181 12.114 2.308 1.00 73.32 H new ATOM 841 N THR A 51 5.517 6.807 6.445 1.00 40.12 N ATOM 842 CA THR A 51 4.236 6.114 6.437 1.00 31.15 C ATOM 843 C THR A 51 3.079 7.096 6.302 1.00 60.21 C ATOM 844 O THR A 51 3.192 8.260 6.685 1.00 32.11 O ATOM 845 CB THR A 51 4.040 5.283 7.720 1.00 45.51 C ATOM 846 OG1 THR A 51 5.311 4.865 8.231 1.00 3.14 O ATOM 847 CG2 THR A 51 3.172 4.064 7.447 1.00 71.21 C ATOM 0 H THR A 51 5.524 7.674 6.983 1.00 40.12 H new ATOM 0 HA THR A 51 4.244 5.446 5.576 1.00 31.15 H new ATOM 0 HB THR A 51 3.539 5.908 8.459 1.00 45.51 H new ATOM 0 HG1 THR A 51 5.178 4.339 9.047 1.00 3.14 H new ATOM 0 HG21 THR A 51 3.047 3.493 8.367 1.00 71.21 H new ATOM 0 HG22 THR A 51 2.196 4.386 7.085 1.00 71.21 H new ATOM 0 HG23 THR A 51 3.650 3.438 6.693 1.00 71.21 H new ATOM 855 N GLY A 52 1.965 6.621 5.753 1.00 30.14 N ATOM 856 CA GLY A 52 0.803 7.471 5.578 1.00 64.43 C ATOM 857 C GLY A 52 -0.427 6.692 5.156 1.00 31.01 C ATOM 858 O GLY A 52 -0.334 5.519 4.793 1.00 30.32 O ATOM 0 H GLY A 52 1.847 5.662 5.426 1.00 30.14 H new ATOM 0 HA2 GLY A 52 0.595 7.994 6.512 1.00 64.43 H new ATOM 0 HA3 GLY A 52 1.022 8.231 4.829 1.00 64.43 H new ATOM 862 N PHE A 53 -1.584 7.345 5.204 1.00 22.25 N ATOM 863 CA PHE A 53 -2.839 6.705 4.827 1.00 31.44 C ATOM 864 C PHE A 53 -3.150 6.945 3.353 1.00 2.35 C ATOM 865 O PHE A 53 -3.057 8.070 2.863 1.00 65.42 O ATOM 866 CB PHE A 53 -3.985 7.230 5.694 1.00 63.12 C ATOM 867 CG PHE A 53 -4.238 6.401 6.921 1.00 61.20 C ATOM 868 CD1 PHE A 53 -4.783 5.132 6.815 1.00 3.33 C ATOM 869 CD2 PHE A 53 -3.931 6.891 8.179 1.00 34.42 C ATOM 870 CE1 PHE A 53 -5.016 4.365 7.941 1.00 74.11 C ATOM 871 CE2 PHE A 53 -4.162 6.130 9.310 1.00 44.44 C ATOM 872 CZ PHE A 53 -4.706 4.866 9.192 1.00 45.13 C ATOM 0 H PHE A 53 -1.678 8.317 5.500 1.00 22.25 H new ATOM 0 HA PHE A 53 -2.734 5.632 4.988 1.00 31.44 H new ATOM 0 HB2 PHE A 53 -3.762 8.253 5.996 1.00 63.12 H new ATOM 0 HB3 PHE A 53 -4.895 7.266 5.096 1.00 63.12 H new ATOM 0 HD1 PHE A 53 -5.029 4.737 5.840 1.00 3.33 H new ATOM 0 HD2 PHE A 53 -3.506 7.879 8.278 1.00 34.42 H new ATOM 0 HE1 PHE A 53 -5.439 3.376 7.844 1.00 74.11 H new ATOM 0 HE2 PHE A 53 -3.917 6.524 10.285 1.00 44.44 H new ATOM 0 HZ PHE A 53 -4.889 4.271 10.074 1.00 45.13 H new ATOM 882 N VAL A 54 -3.520 5.878 2.651 1.00 31.23 N ATOM 883 CA VAL A 54 -3.845 5.971 1.233 1.00 73.51 C ATOM 884 C VAL A 54 -5.011 5.057 0.875 1.00 2.24 C ATOM 885 O VAL A 54 -5.232 4.018 1.499 1.00 71.34 O ATOM 886 CB VAL A 54 -2.634 5.609 0.354 1.00 2.41 C ATOM 887 CG1 VAL A 54 -1.430 6.461 0.725 1.00 74.43 C ATOM 888 CG2 VAL A 54 -2.308 4.128 0.481 1.00 73.13 C ATOM 0 H VAL A 54 -3.602 4.939 3.042 1.00 31.23 H new ATOM 0 HA VAL A 54 -4.127 7.006 1.041 1.00 73.51 H new ATOM 0 HB VAL A 54 -2.888 5.815 -0.686 1.00 2.41 H new ATOM 0 HG11 VAL A 54 -0.584 6.190 0.093 1.00 74.43 H new ATOM 0 HG12 VAL A 54 -1.670 7.514 0.578 1.00 74.43 H new ATOM 0 HG13 VAL A 54 -1.171 6.290 1.770 1.00 74.43 H new ATOM 0 HG21 VAL A 54 -1.450 3.889 -0.147 1.00 73.13 H new ATOM 0 HG22 VAL A 54 -2.074 3.895 1.520 1.00 73.13 H new ATOM 0 HG23 VAL A 54 -3.167 3.538 0.161 1.00 73.13 H new ATOM 898 N PRO A 55 -5.777 5.447 -0.155 1.00 50.33 N ATOM 899 CA PRO A 55 -6.933 4.675 -0.620 1.00 54.32 C ATOM 900 C PRO A 55 -6.524 3.369 -1.292 1.00 62.05 C ATOM 901 O PRO A 55 -5.385 3.216 -1.734 1.00 73.40 O ATOM 902 CB PRO A 55 -7.600 5.611 -1.631 1.00 72.41 C ATOM 903 CG PRO A 55 -6.502 6.495 -2.112 1.00 53.14 C ATOM 904 CD PRO A 55 -5.571 6.673 -0.944 1.00 62.32 C ATOM 0 HA PRO A 55 -7.585 4.380 0.202 1.00 54.32 H new ATOM 0 HB2 PRO A 55 -8.047 5.052 -2.453 1.00 72.41 H new ATOM 0 HB3 PRO A 55 -8.399 6.189 -1.167 1.00 72.41 H new ATOM 0 HG2 PRO A 55 -5.983 6.047 -2.960 1.00 53.14 H new ATOM 0 HG3 PRO A 55 -6.893 7.455 -2.449 1.00 53.14 H new ATOM 0 HD2 PRO A 55 -4.535 6.774 -1.267 1.00 62.32 H new ATOM 0 HD3 PRO A 55 -5.814 7.567 -0.369 1.00 62.32 H new ATOM 912 N SER A 56 -7.462 2.430 -1.368 1.00 50.35 N ATOM 913 CA SER A 56 -7.198 1.135 -1.984 1.00 61.22 C ATOM 914 C SER A 56 -7.562 1.155 -3.465 1.00 65.20 C ATOM 915 O SER A 56 -7.914 0.127 -4.043 1.00 21.30 O ATOM 916 CB SER A 56 -7.986 0.036 -1.269 1.00 74.31 C ATOM 917 OG SER A 56 -9.382 0.220 -1.433 1.00 4.22 O ATOM 0 H SER A 56 -8.411 2.542 -1.011 1.00 50.35 H new ATOM 0 HA SER A 56 -6.132 0.927 -1.891 1.00 61.22 H new ATOM 0 HB2 SER A 56 -7.696 -0.938 -1.662 1.00 74.31 H new ATOM 0 HB3 SER A 56 -7.738 0.038 -0.208 1.00 74.31 H new ATOM 0 HG SER A 56 -9.863 -0.496 -0.968 1.00 4.22 H new ATOM 923 N ASN A 57 -7.475 2.333 -4.075 1.00 4.51 N ATOM 924 CA ASN A 57 -7.795 2.487 -5.489 1.00 41.21 C ATOM 925 C ASN A 57 -6.524 2.546 -6.331 1.00 5.32 C ATOM 926 O ASN A 57 -6.544 2.251 -7.527 1.00 21.31 O ATOM 927 CB ASN A 57 -8.624 3.754 -5.710 1.00 21.14 C ATOM 928 CG ASN A 57 -10.081 3.563 -5.332 1.00 64.31 C ATOM 929 OD1 ASN A 57 -10.398 2.875 -4.361 1.00 51.54 O ATOM 930 ND2 ASN A 57 -10.976 4.173 -6.100 1.00 42.43 N ATOM 0 H ASN A 57 -7.186 3.194 -3.612 1.00 4.51 H new ATOM 0 HA ASN A 57 -8.377 1.620 -5.801 1.00 41.21 H new ATOM 0 HB2 ASN A 57 -8.202 4.569 -5.121 1.00 21.14 H new ATOM 0 HB3 ASN A 57 -8.559 4.050 -6.757 1.00 21.14 H new ATOM 0 HD21 ASN A 57 -11.971 4.081 -5.895 1.00 42.43 H new ATOM 0 HD22 ASN A 57 -10.669 4.733 -6.895 1.00 42.43 H new ATOM 937 N TYR A 58 -5.419 2.927 -5.699 1.00 65.21 N ATOM 938 CA TYR A 58 -4.139 3.026 -6.391 1.00 11.41 C ATOM 939 C TYR A 58 -3.235 1.849 -6.034 1.00 53.43 C ATOM 940 O TYR A 58 -2.514 1.326 -6.884 1.00 23.42 O ATOM 941 CB TYR A 58 -3.445 4.342 -6.037 1.00 31.31 C ATOM 942 CG TYR A 58 -4.274 5.568 -6.350 1.00 24.22 C ATOM 943 CD1 TYR A 58 -5.436 5.844 -5.641 1.00 32.32 C ATOM 944 CD2 TYR A 58 -3.896 6.448 -7.357 1.00 2.12 C ATOM 945 CE1 TYR A 58 -6.197 6.961 -5.923 1.00 71.45 C ATOM 946 CE2 TYR A 58 -4.651 7.568 -7.646 1.00 41.21 C ATOM 947 CZ TYR A 58 -5.800 7.821 -6.927 1.00 22.41 C ATOM 948 OH TYR A 58 -6.554 8.936 -7.213 1.00 23.15 O ATOM 0 H TYR A 58 -5.384 3.172 -4.710 1.00 65.21 H new ATOM 0 HA TYR A 58 -4.331 3.001 -7.464 1.00 11.41 H new ATOM 0 HB2 TYR A 58 -3.201 4.340 -4.975 1.00 31.31 H new ATOM 0 HB3 TYR A 58 -2.502 4.403 -6.580 1.00 31.31 H new ATOM 0 HD1 TYR A 58 -5.750 5.173 -4.855 1.00 32.32 H new ATOM 0 HD2 TYR A 58 -2.997 6.253 -7.923 1.00 2.12 H new ATOM 0 HE1 TYR A 58 -7.098 7.161 -5.361 1.00 71.45 H new ATOM 0 HE2 TYR A 58 -4.343 8.242 -8.431 1.00 41.21 H new ATOM 0 HH TYR A 58 -6.135 9.435 -7.945 1.00 23.15 H new ATOM 958 N VAL A 59 -3.279 1.439 -4.771 1.00 73.32 N ATOM 959 CA VAL A 59 -2.467 0.324 -4.300 1.00 51.04 C ATOM 960 C VAL A 59 -3.326 -0.905 -4.026 1.00 30.14 C ATOM 961 O VAL A 59 -4.536 -0.797 -3.834 1.00 73.51 O ATOM 962 CB VAL A 59 -1.695 0.693 -3.019 1.00 73.15 C ATOM 963 CG1 VAL A 59 -1.086 2.081 -3.144 1.00 53.23 C ATOM 964 CG2 VAL A 59 -2.607 0.610 -1.805 1.00 13.01 C ATOM 0 H VAL A 59 -3.869 1.863 -4.055 1.00 73.32 H new ATOM 0 HA VAL A 59 -1.754 0.096 -5.092 1.00 51.04 H new ATOM 0 HB VAL A 59 -0.884 -0.023 -2.885 1.00 73.15 H new ATOM 0 HG11 VAL A 59 -0.545 2.324 -2.230 1.00 53.23 H new ATOM 0 HG12 VAL A 59 -0.398 2.102 -3.989 1.00 53.23 H new ATOM 0 HG13 VAL A 59 -1.878 2.813 -3.302 1.00 53.23 H new ATOM 0 HG21 VAL A 59 -2.045 0.874 -0.909 1.00 13.01 H new ATOM 0 HG22 VAL A 59 -3.440 1.302 -1.928 1.00 13.01 H new ATOM 0 HG23 VAL A 59 -2.990 -0.406 -1.707 1.00 13.01 H new ATOM 974 N GLU A 60 -2.691 -2.072 -4.009 1.00 23.20 N ATOM 975 CA GLU A 60 -3.399 -3.322 -3.759 1.00 1.53 C ATOM 976 C GLU A 60 -2.421 -4.440 -3.405 1.00 64.45 C ATOM 977 O GLU A 60 -1.318 -4.509 -3.949 1.00 34.02 O ATOM 978 CB GLU A 60 -4.225 -3.721 -4.983 1.00 0.35 C ATOM 979 CG GLU A 60 -5.287 -4.768 -4.687 1.00 50.42 C ATOM 980 CD GLU A 60 -5.155 -5.996 -5.565 1.00 65.05 C ATOM 981 OE1 GLU A 60 -5.168 -5.842 -6.806 1.00 14.22 O ATOM 982 OE2 GLU A 60 -5.040 -7.111 -5.015 1.00 74.15 O ATOM 0 H GLU A 60 -1.689 -2.178 -4.165 1.00 23.20 H new ATOM 0 HA GLU A 60 -4.069 -3.167 -2.913 1.00 1.53 H new ATOM 0 HB2 GLU A 60 -4.707 -2.832 -5.391 1.00 0.35 H new ATOM 0 HB3 GLU A 60 -3.555 -4.103 -5.754 1.00 0.35 H new ATOM 0 HG2 GLU A 60 -5.218 -5.065 -3.641 1.00 50.42 H new ATOM 0 HG3 GLU A 60 -6.274 -4.329 -4.829 1.00 50.42 H new ATOM 990 N ARG A 61 -2.834 -5.313 -2.493 1.00 54.41 N ATOM 991 CA ARG A 61 -1.995 -6.426 -2.066 1.00 13.51 C ATOM 992 C ARG A 61 -1.454 -7.192 -3.269 1.00 61.42 C ATOM 993 O ARG A 61 -2.149 -7.371 -4.269 1.00 73.15 O ATOM 994 CB ARG A 61 -2.787 -7.371 -1.159 1.00 71.13 C ATOM 995 CG ARG A 61 -3.130 -6.772 0.194 1.00 33.21 C ATOM 996 CD ARG A 61 -3.826 -7.784 1.092 1.00 63.05 C ATOM 997 NE ARG A 61 -5.221 -7.987 0.707 1.00 33.11 N ATOM 998 CZ ARG A 61 -5.607 -8.837 -0.236 1.00 43.21 C ATOM 999 NH1 ARG A 61 -4.708 -9.562 -0.889 1.00 72.44 N ATOM 1000 NH2 ARG A 61 -6.895 -8.966 -0.528 1.00 3.52 N ATOM 0 H ARG A 61 -3.745 -5.271 -2.035 1.00 54.41 H new ATOM 0 HA ARG A 61 -1.152 -6.019 -1.508 1.00 13.51 H new ATOM 0 HB2 ARG A 61 -3.709 -7.657 -1.664 1.00 71.13 H new ATOM 0 HB3 ARG A 61 -2.210 -8.283 -1.007 1.00 71.13 H new ATOM 0 HG2 ARG A 61 -2.219 -6.420 0.679 1.00 33.21 H new ATOM 0 HG3 ARG A 61 -3.774 -5.903 0.056 1.00 33.21 H new ATOM 0 HD2 ARG A 61 -3.295 -8.735 1.047 1.00 63.05 H new ATOM 0 HD3 ARG A 61 -3.781 -7.443 2.126 1.00 63.05 H new ATOM 0 HE ARG A 61 -5.938 -7.445 1.190 1.00 33.11 H new ATOM 0 HH11 ARG A 61 -3.717 -9.467 -0.667 1.00 72.44 H new ATOM 0 HH12 ARG A 61 -5.008 -10.215 -1.613 1.00 72.44 H new ATOM 0 HH21 ARG A 61 -7.589 -8.411 -0.027 1.00 3.52 H new ATOM 0 HH22 ARG A 61 -7.191 -9.620 -1.253 1.00 3.52 H new