USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=9 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 Set 1.1: A 46 ASN : amide:sc= -0.689! C(o=-0.51!,f=-10!) USER MOD Set 1.2: A 47 SER OG : rot -51:sc= 0.183 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot -173:sc= 0.0226 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) 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 X(o=0,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 48 MET CE :methyl 163:sc= -0.0415 (180deg=-0.581) USER MOD Single : A 49 ASN : amide:sc= -2.15! C(o=-2.2!,f=-2.3!) USER MOD Single : A 50 LYS NZ :NH3+ -178:sc= 0.336 (180deg=0.334) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.291 X(o=-0.29,f=-0.29) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 2.042 -7.295 5.065 1.00 34.13 N ATOM 93 CA VAL A 8 1.397 -7.224 3.760 1.00 54.23 C ATOM 94 C VAL A 8 2.034 -6.144 2.892 1.00 41.12 C ATOM 95 O VAL A 8 2.403 -5.077 3.380 1.00 11.30 O ATOM 96 CB VAL A 8 -0.111 -6.936 3.893 1.00 10.51 C ATOM 97 CG1 VAL A 8 -0.753 -6.810 2.521 1.00 44.02 C ATOM 98 CG2 VAL A 8 -0.789 -8.025 4.711 1.00 40.13 C ATOM 0 HA VAL A 8 1.533 -8.196 3.286 1.00 54.23 H new ATOM 0 HB VAL A 8 -0.239 -5.988 4.415 1.00 10.51 H new ATOM 0 HG11 VAL A 8 -1.818 -6.607 2.635 1.00 44.02 H new ATOM 0 HG12 VAL A 8 -0.284 -5.992 1.974 1.00 44.02 H new ATOM 0 HG13 VAL A 8 -0.618 -7.740 1.969 1.00 44.02 H new ATOM 0 HG21 VAL A 8 -1.854 -7.807 4.796 1.00 40.13 H new ATOM 0 HG22 VAL A 8 -0.654 -8.988 4.218 1.00 40.13 H new ATOM 0 HG23 VAL A 8 -0.346 -8.062 5.706 1.00 40.13 H new ATOM 108 N VAL A 9 2.159 -6.430 1.600 1.00 64.11 N ATOM 109 CA VAL A 9 2.750 -5.483 0.661 1.00 24.23 C ATOM 110 C VAL A 9 1.836 -5.256 -0.538 1.00 64.52 C ATOM 111 O VAL A 9 1.256 -6.198 -1.078 1.00 70.43 O ATOM 112 CB VAL A 9 4.122 -5.971 0.161 1.00 2.14 C ATOM 113 CG1 VAL A 9 5.244 -5.283 0.923 1.00 13.41 C ATOM 114 CG2 VAL A 9 4.229 -7.483 0.288 1.00 34.24 C ATOM 0 H VAL A 9 1.859 -7.310 1.179 1.00 64.11 H new ATOM 0 HA VAL A 9 2.880 -4.544 1.198 1.00 24.23 H new ATOM 0 HB VAL A 9 4.218 -5.711 -0.893 1.00 2.14 H new ATOM 0 HG11 VAL A 9 6.206 -5.641 0.556 1.00 13.41 H new ATOM 0 HG12 VAL A 9 5.177 -4.205 0.775 1.00 13.41 H new ATOM 0 HG13 VAL A 9 5.154 -5.509 1.985 1.00 13.41 H new ATOM 0 HG21 VAL A 9 5.205 -7.810 -0.070 1.00 34.24 H new ATOM 0 HG22 VAL A 9 4.111 -7.770 1.333 1.00 34.24 H new ATOM 0 HG23 VAL A 9 3.447 -7.954 -0.308 1.00 34.24 H new ATOM 124 N VAL A 10 1.713 -3.998 -0.951 1.00 65.43 N ATOM 125 CA VAL A 10 0.871 -3.645 -2.088 1.00 63.30 C ATOM 126 C VAL A 10 1.662 -2.878 -3.141 1.00 4.43 C ATOM 127 O VAL A 10 2.584 -2.129 -2.818 1.00 3.35 O ATOM 128 CB VAL A 10 -0.337 -2.796 -1.650 1.00 44.10 C ATOM 129 CG1 VAL A 10 -0.949 -3.355 -0.374 1.00 52.14 C ATOM 130 CG2 VAL A 10 0.075 -1.343 -1.463 1.00 31.53 C ATOM 0 H VAL A 10 2.186 -3.206 -0.515 1.00 65.43 H new ATOM 0 HA VAL A 10 0.512 -4.580 -2.518 1.00 63.30 H new ATOM 0 HB VAL A 10 -1.093 -2.838 -2.434 1.00 44.10 H new ATOM 0 HG11 VAL A 10 -1.801 -2.742 -0.080 1.00 52.14 H new ATOM 0 HG12 VAL A 10 -1.281 -4.379 -0.548 1.00 52.14 H new ATOM 0 HG13 VAL A 10 -0.204 -3.346 0.421 1.00 52.14 H new ATOM 0 HG21 VAL A 10 -0.790 -0.756 -1.154 1.00 31.53 H new ATOM 0 HG22 VAL A 10 0.849 -1.280 -0.698 1.00 31.53 H new ATOM 0 HG23 VAL A 10 0.462 -0.951 -2.403 1.00 31.53 H new ATOM 140 N VAL A 11 1.297 -3.071 -4.405 1.00 64.11 N ATOM 141 CA VAL A 11 1.971 -2.397 -5.508 1.00 54.44 C ATOM 142 C VAL A 11 1.046 -1.395 -6.188 1.00 62.34 C ATOM 143 O VAL A 11 0.064 -1.776 -6.826 1.00 43.21 O ATOM 144 CB VAL A 11 2.480 -3.405 -6.555 1.00 72.04 C ATOM 145 CG1 VAL A 11 1.326 -4.225 -7.111 1.00 75.10 C ATOM 146 CG2 VAL A 11 3.218 -2.683 -7.673 1.00 44.41 C ATOM 0 H VAL A 11 0.538 -3.689 -4.690 1.00 64.11 H new ATOM 0 HA VAL A 11 2.823 -1.867 -5.082 1.00 54.44 H new ATOM 0 HB VAL A 11 3.178 -4.087 -6.069 1.00 72.04 H new ATOM 0 HG11 VAL A 11 1.704 -4.932 -7.849 1.00 75.10 H new ATOM 0 HG12 VAL A 11 0.844 -4.771 -6.300 1.00 75.10 H new ATOM 0 HG13 VAL A 11 0.602 -3.561 -7.583 1.00 75.10 H new ATOM 0 HG21 VAL A 11 3.571 -3.410 -8.404 1.00 44.41 H new ATOM 0 HG22 VAL A 11 2.543 -1.978 -8.159 1.00 44.41 H new ATOM 0 HG23 VAL A 11 4.069 -2.143 -7.258 1.00 44.41 H new ATOM 156 N ALA A 12 1.364 -0.113 -6.049 1.00 43.44 N ATOM 157 CA ALA A 12 0.563 0.944 -6.653 1.00 22.13 C ATOM 158 C ALA A 12 0.465 0.764 -8.164 1.00 24.13 C ATOM 159 O ALA A 12 1.479 0.666 -8.856 1.00 35.30 O ATOM 160 CB ALA A 12 1.149 2.308 -6.319 1.00 25.23 C ATOM 0 H ALA A 12 2.172 0.219 -5.523 1.00 43.44 H new ATOM 0 HA ALA A 12 -0.444 0.883 -6.240 1.00 22.13 H new ATOM 0 HB1 ALA A 12 0.540 3.088 -6.777 1.00 25.23 H new ATOM 0 HB2 ALA A 12 1.160 2.444 -5.238 1.00 25.23 H new ATOM 0 HB3 ALA A 12 2.167 2.370 -6.703 1.00 25.23 H new ATOM 166 N LYS A 13 -0.762 0.719 -8.671 1.00 63.50 N ATOM 167 CA LYS A 13 -0.994 0.550 -10.101 1.00 71.12 C ATOM 168 C LYS A 13 -1.156 1.902 -10.789 1.00 54.25 C ATOM 169 O LYS A 13 -1.235 1.980 -12.016 1.00 40.30 O ATOM 170 CB LYS A 13 -2.238 -0.307 -10.340 1.00 24.01 C ATOM 171 CG LYS A 13 -3.487 0.232 -9.665 1.00 13.23 C ATOM 172 CD LYS A 13 -4.654 -0.734 -9.795 1.00 53.55 C ATOM 173 CE LYS A 13 -4.991 -1.004 -11.253 1.00 20.54 C ATOM 174 NZ LYS A 13 -6.084 -2.007 -11.392 1.00 61.13 N ATOM 0 H LYS A 13 -1.612 0.797 -8.113 1.00 63.50 H new ATOM 0 HA LYS A 13 -0.126 0.046 -10.527 1.00 71.12 H new ATOM 0 HB2 LYS A 13 -2.418 -0.380 -11.413 1.00 24.01 H new ATOM 0 HB3 LYS A 13 -2.047 -1.318 -9.979 1.00 24.01 H new ATOM 0 HG2 LYS A 13 -3.281 0.415 -8.610 1.00 13.23 H new ATOM 0 HG3 LYS A 13 -3.756 1.191 -10.108 1.00 13.23 H new ATOM 0 HD2 LYS A 13 -4.409 -1.672 -9.297 1.00 53.55 H new ATOM 0 HD3 LYS A 13 -5.527 -0.323 -9.288 1.00 53.55 H new ATOM 0 HE2 LYS A 13 -5.289 -0.073 -11.736 1.00 20.54 H new ATOM 0 HE3 LYS A 13 -4.101 -1.362 -11.771 1.00 20.54 H new ATOM 0 HZ1 LYS A 13 -6.285 -2.164 -12.400 1.00 61.13 H new ATOM 0 HZ2 LYS A 13 -5.790 -2.903 -10.954 1.00 61.13 H new ATOM 0 HZ3 LYS A 13 -6.941 -1.655 -10.919 1.00 61.13 H new ATOM 188 N PHE A 14 -1.202 2.965 -9.993 1.00 20.41 N ATOM 189 CA PHE A 14 -1.354 4.313 -10.525 1.00 51.02 C ATOM 190 C PHE A 14 -0.529 5.313 -9.719 1.00 12.11 C ATOM 191 O PHE A 14 0.291 4.927 -8.886 1.00 73.20 O ATOM 192 CB PHE A 14 -2.828 4.726 -10.516 1.00 10.44 C ATOM 193 CG PHE A 14 -3.718 3.789 -11.280 1.00 20.11 C ATOM 194 CD1 PHE A 14 -3.425 3.448 -12.591 1.00 32.12 C ATOM 195 CD2 PHE A 14 -4.847 3.247 -10.687 1.00 64.42 C ATOM 196 CE1 PHE A 14 -4.243 2.586 -13.296 1.00 53.13 C ATOM 197 CE2 PHE A 14 -5.669 2.384 -11.389 1.00 34.15 C ATOM 198 CZ PHE A 14 -5.365 2.053 -12.694 1.00 22.34 C ATOM 0 H PHE A 14 -1.136 2.918 -8.976 1.00 20.41 H new ATOM 0 HA PHE A 14 -0.990 4.313 -11.553 1.00 51.02 H new ATOM 0 HB2 PHE A 14 -3.175 4.783 -9.484 1.00 10.44 H new ATOM 0 HB3 PHE A 14 -2.919 5.727 -10.939 1.00 10.44 H new ATOM 0 HD1 PHE A 14 -2.548 3.861 -13.067 1.00 32.12 H new ATOM 0 HD2 PHE A 14 -5.088 3.501 -9.665 1.00 64.42 H new ATOM 0 HE1 PHE A 14 -4.005 2.329 -14.318 1.00 53.13 H new ATOM 0 HE2 PHE A 14 -6.547 1.970 -10.917 1.00 34.15 H new ATOM 0 HZ PHE A 14 -6.004 1.378 -13.243 1.00 22.34 H new ATOM 208 N ASP A 15 -0.752 6.597 -9.974 1.00 40.14 N ATOM 209 CA ASP A 15 -0.031 7.652 -9.274 1.00 15.32 C ATOM 210 C ASP A 15 -0.979 8.477 -8.408 1.00 40.04 C ATOM 211 O ASP A 15 -2.099 8.786 -8.818 1.00 3.24 O ATOM 212 CB ASP A 15 0.688 8.560 -10.274 1.00 33.45 C ATOM 213 CG ASP A 15 -0.277 9.386 -11.101 1.00 44.03 C ATOM 214 OD1 ASP A 15 -0.867 8.834 -12.054 1.00 30.04 O ATOM 215 OD2 ASP A 15 -0.444 10.585 -10.796 1.00 54.31 O ATOM 0 H ASP A 15 -1.427 6.932 -10.661 1.00 40.14 H new ATOM 0 HA ASP A 15 0.709 7.183 -8.625 1.00 15.32 H new ATOM 0 HB2 ASP A 15 1.363 9.225 -9.736 1.00 33.45 H new ATOM 0 HB3 ASP A 15 1.302 7.951 -10.938 1.00 33.45 H new ATOM 221 N TYR A 16 -0.524 8.830 -7.211 1.00 2.22 N ATOM 222 CA TYR A 16 -1.333 9.616 -6.287 1.00 70.01 C ATOM 223 C TYR A 16 -0.453 10.502 -5.412 1.00 52.44 C ATOM 224 O TYR A 16 0.684 10.152 -5.096 1.00 64.13 O ATOM 225 CB TYR A 16 -2.181 8.694 -5.410 1.00 34.53 C ATOM 226 CG TYR A 16 -2.674 9.352 -4.140 1.00 73.03 C ATOM 227 CD1 TYR A 16 -3.848 10.095 -4.130 1.00 60.04 C ATOM 228 CD2 TYR A 16 -1.965 9.231 -2.951 1.00 63.40 C ATOM 229 CE1 TYR A 16 -4.301 10.699 -2.973 1.00 34.13 C ATOM 230 CE2 TYR A 16 -2.412 9.830 -1.789 1.00 45.13 C ATOM 231 CZ TYR A 16 -3.580 10.563 -1.805 1.00 2.32 C ATOM 232 OH TYR A 16 -4.028 11.162 -0.649 1.00 65.04 O ATOM 0 H TYR A 16 0.401 8.584 -6.858 1.00 2.22 H new ATOM 0 HA TYR A 16 -1.992 10.256 -6.873 1.00 70.01 H new ATOM 0 HB2 TYR A 16 -3.039 8.346 -5.986 1.00 34.53 H new ATOM 0 HB3 TYR A 16 -1.594 7.813 -5.149 1.00 34.53 H new ATOM 0 HD1 TYR A 16 -4.416 10.202 -5.042 1.00 60.04 H new ATOM 0 HD2 TYR A 16 -1.049 8.659 -2.935 1.00 63.40 H new ATOM 0 HE1 TYR A 16 -5.215 11.275 -2.983 1.00 34.13 H new ATOM 0 HE2 TYR A 16 -1.850 9.725 -0.873 1.00 45.13 H new ATOM 0 HH TYR A 16 -3.352 11.063 0.054 1.00 65.04 H new ATOM 242 N VAL A 17 -0.988 11.655 -5.021 1.00 20.13 N ATOM 243 CA VAL A 17 -0.255 12.593 -4.180 1.00 21.02 C ATOM 244 C VAL A 17 -0.872 12.683 -2.789 1.00 14.52 C ATOM 245 O VAL A 17 -2.051 13.003 -2.641 1.00 63.02 O ATOM 246 CB VAL A 17 -0.220 13.999 -4.806 1.00 55.23 C ATOM 247 CG1 VAL A 17 0.533 14.966 -3.905 1.00 41.23 C ATOM 248 CG2 VAL A 17 0.407 13.949 -6.191 1.00 53.34 C ATOM 0 H VAL A 17 -1.927 11.961 -5.274 1.00 20.13 H new ATOM 0 HA VAL A 17 0.764 12.214 -4.098 1.00 21.02 H new ATOM 0 HB VAL A 17 -1.244 14.358 -4.908 1.00 55.23 H new ATOM 0 HG11 VAL A 17 0.547 15.955 -4.364 1.00 41.23 H new ATOM 0 HG12 VAL A 17 0.036 15.023 -2.936 1.00 41.23 H new ATOM 0 HG13 VAL A 17 1.556 14.615 -3.768 1.00 41.23 H new ATOM 0 HG21 VAL A 17 0.424 14.951 -6.619 1.00 53.34 H new ATOM 0 HG22 VAL A 17 1.426 13.569 -6.116 1.00 53.34 H new ATOM 0 HG23 VAL A 17 -0.179 13.290 -6.832 1.00 53.34 H new ATOM 258 N ALA A 18 -0.067 12.400 -1.771 1.00 1.43 N ATOM 259 CA ALA A 18 -0.533 12.451 -0.390 1.00 72.04 C ATOM 260 C ALA A 18 -1.111 13.822 -0.058 1.00 33.13 C ATOM 261 O ALA A 18 -0.438 14.661 0.542 1.00 43.31 O ATOM 262 CB ALA A 18 0.602 12.110 0.563 1.00 21.03 C ATOM 0 H ALA A 18 0.912 12.133 -1.876 1.00 1.43 H new ATOM 0 HA ALA A 18 -1.326 11.712 -0.272 1.00 72.04 H new ATOM 0 HB1 ALA A 18 0.240 12.152 1.590 1.00 21.03 H new ATOM 0 HB2 ALA A 18 0.968 11.106 0.348 1.00 21.03 H new ATOM 0 HB3 ALA A 18 1.413 12.827 0.435 1.00 21.03 H new ATOM 268 N GLN A 19 -2.362 14.043 -0.450 1.00 72.20 N ATOM 269 CA GLN A 19 -3.030 15.314 -0.193 1.00 43.55 C ATOM 270 C GLN A 19 -2.611 15.886 1.157 1.00 33.13 C ATOM 271 O GLN A 19 -1.970 16.934 1.225 1.00 20.04 O ATOM 272 CB GLN A 19 -4.548 15.134 -0.236 1.00 20.02 C ATOM 273 CG GLN A 19 -5.226 15.944 -1.329 1.00 64.24 C ATOM 274 CD GLN A 19 -5.098 15.302 -2.696 1.00 63.23 C ATOM 275 OE1 GLN A 19 -5.873 14.414 -3.052 1.00 3.31 O ATOM 276 NE2 GLN A 19 -4.117 15.749 -3.472 1.00 14.52 N ATOM 0 H GLN A 19 -2.933 13.359 -0.946 1.00 72.20 H new ATOM 0 HA GLN A 19 -2.733 16.016 -0.972 1.00 43.55 H new ATOM 0 HB2 GLN A 19 -4.776 14.078 -0.383 1.00 20.02 H new ATOM 0 HB3 GLN A 19 -4.967 15.419 0.729 1.00 20.02 H new ATOM 0 HG2 GLN A 19 -6.282 16.064 -1.085 1.00 64.24 H new ATOM 0 HG3 GLN A 19 -4.791 16.943 -1.359 1.00 64.24 H new ATOM 0 HE21 GLN A 19 -3.498 16.487 -3.137 1.00 14.52 H new ATOM 0 HE22 GLN A 19 -3.983 15.355 -4.403 1.00 14.52 H new ATOM 285 N GLN A 20 -2.979 15.190 2.228 1.00 3.33 N ATOM 286 CA GLN A 20 -2.642 15.630 3.577 1.00 63.24 C ATOM 287 C GLN A 20 -1.207 15.253 3.930 1.00 25.03 C ATOM 288 O GLN A 20 -0.678 14.256 3.438 1.00 34.23 O ATOM 289 CB GLN A 20 -3.607 15.016 4.593 1.00 71.15 C ATOM 290 CG GLN A 20 -4.487 16.041 5.291 1.00 21.12 C ATOM 291 CD GLN A 20 -5.212 15.466 6.491 1.00 0.11 C ATOM 292 OE1 GLN A 20 -4.701 15.491 7.612 1.00 51.15 O ATOM 293 NE2 GLN A 20 -6.411 14.942 6.264 1.00 41.14 N ATOM 0 H GLN A 20 -3.510 14.320 2.188 1.00 3.33 H new ATOM 0 HA GLN A 20 -2.732 16.716 3.611 1.00 63.24 H new ATOM 0 HB2 GLN A 20 -4.242 14.289 4.086 1.00 71.15 H new ATOM 0 HB3 GLN A 20 -3.034 14.470 5.343 1.00 71.15 H new ATOM 0 HG2 GLN A 20 -3.874 16.883 5.611 1.00 21.12 H new ATOM 0 HG3 GLN A 20 -5.218 16.430 4.582 1.00 21.12 H new ATOM 0 HE21 GLN A 20 -6.797 14.942 5.320 1.00 41.14 H new ATOM 0 HE22 GLN A 20 -6.946 14.540 7.034 1.00 41.14 H new ATOM 302 N GLU A 21 -0.582 16.057 4.786 1.00 64.13 N ATOM 303 CA GLU A 21 0.793 15.806 5.203 1.00 54.05 C ATOM 304 C GLU A 21 0.916 14.445 5.880 1.00 0.13 C ATOM 305 O GLU A 21 1.983 13.832 5.872 1.00 13.42 O ATOM 306 CB GLU A 21 1.268 16.907 6.154 1.00 44.41 C ATOM 307 CG GLU A 21 0.553 16.903 7.494 1.00 72.03 C ATOM 308 CD GLU A 21 -0.302 18.139 7.703 1.00 51.23 C ATOM 309 OE1 GLU A 21 0.015 18.932 8.615 1.00 20.24 O ATOM 310 OE2 GLU A 21 -1.285 18.314 6.954 1.00 32.52 O ATOM 0 H GLU A 21 -1.005 16.886 5.203 1.00 64.13 H new ATOM 0 HA GLU A 21 1.423 15.807 4.313 1.00 54.05 H new ATOM 0 HB2 GLU A 21 2.339 16.793 6.323 1.00 44.41 H new ATOM 0 HB3 GLU A 21 1.122 17.876 5.677 1.00 44.41 H new ATOM 0 HG2 GLU A 21 -0.075 16.015 7.564 1.00 72.03 H new ATOM 0 HG3 GLU A 21 1.290 16.836 8.295 1.00 72.03 H new ATOM 318 N GLN A 22 -0.183 13.979 6.464 1.00 54.30 N ATOM 319 CA GLN A 22 -0.196 12.691 7.148 1.00 23.20 C ATOM 320 C GLN A 22 -0.130 11.543 6.146 1.00 50.54 C ATOM 321 O GLN A 22 0.509 10.522 6.400 1.00 51.20 O ATOM 322 CB GLN A 22 -1.454 12.560 8.008 1.00 72.11 C ATOM 323 CG GLN A 22 -1.524 11.258 8.789 1.00 41.21 C ATOM 324 CD GLN A 22 -2.230 11.414 10.122 1.00 40.44 C ATOM 325 OE1 GLN A 22 -3.419 11.121 10.247 1.00 50.14 O ATOM 326 NE2 GLN A 22 -1.497 11.877 11.128 1.00 14.12 N ATOM 0 H GLN A 22 -1.075 14.473 6.477 1.00 54.30 H new ATOM 0 HA GLN A 22 0.683 12.640 7.791 1.00 23.20 H new ATOM 0 HB2 GLN A 22 -1.495 13.396 8.707 1.00 72.11 H new ATOM 0 HB3 GLN A 22 -2.332 12.637 7.367 1.00 72.11 H new ATOM 0 HG2 GLN A 22 -2.044 10.508 8.192 1.00 41.21 H new ATOM 0 HG3 GLN A 22 -0.514 10.886 8.959 1.00 41.21 H new ATOM 0 HE21 GLN A 22 -0.515 12.107 10.979 1.00 14.12 H new ATOM 0 HE22 GLN A 22 -1.917 12.002 12.049 1.00 14.12 H new ATOM 335 N GLU A 23 -0.792 11.718 5.007 1.00 75.24 N ATOM 336 CA GLU A 23 -0.808 10.696 3.967 1.00 0.34 C ATOM 337 C GLU A 23 0.561 10.572 3.306 1.00 44.44 C ATOM 338 O GLU A 23 1.402 11.465 3.418 1.00 34.30 O ATOM 339 CB GLU A 23 -1.868 11.023 2.914 1.00 54.23 C ATOM 340 CG GLU A 23 -3.287 11.023 3.458 1.00 73.04 C ATOM 341 CD GLU A 23 -4.211 11.935 2.675 1.00 54.01 C ATOM 342 OE1 GLU A 23 -5.416 11.983 3.005 1.00 40.54 O ATOM 343 OE2 GLU A 23 -3.732 12.602 1.734 1.00 24.15 O ATOM 0 H GLU A 23 -1.324 12.558 4.781 1.00 75.24 H new ATOM 0 HA GLU A 23 -1.054 9.743 4.434 1.00 0.34 H new ATOM 0 HB2 GLU A 23 -1.652 12.002 2.485 1.00 54.23 H new ATOM 0 HB3 GLU A 23 -1.799 10.298 2.103 1.00 54.23 H new ATOM 0 HG2 GLU A 23 -3.681 10.007 3.436 1.00 73.04 H new ATOM 0 HG3 GLU A 23 -3.272 11.336 4.502 1.00 73.04 H new ATOM 351 N LEU A 24 0.780 9.458 2.615 1.00 63.22 N ATOM 352 CA LEU A 24 2.047 9.216 1.934 1.00 11.24 C ATOM 353 C LEU A 24 1.885 9.335 0.423 1.00 62.13 C ATOM 354 O LEU A 24 0.803 9.099 -0.116 1.00 31.23 O ATOM 355 CB LEU A 24 2.584 7.830 2.293 1.00 30.04 C ATOM 356 CG LEU A 24 3.961 7.795 2.958 1.00 20.42 C ATOM 357 CD1 LEU A 24 4.320 6.374 3.368 1.00 61.33 C ATOM 358 CD2 LEU A 24 5.019 8.366 2.025 1.00 31.51 C ATOM 0 H LEU A 24 0.096 8.708 2.512 1.00 63.22 H new ATOM 0 HA LEU A 24 2.759 9.972 2.265 1.00 11.24 H new ATOM 0 HB2 LEU A 24 1.869 7.346 2.959 1.00 30.04 H new ATOM 0 HB3 LEU A 24 2.627 7.232 1.383 1.00 30.04 H new ATOM 0 HG LEU A 24 3.925 8.413 3.856 1.00 20.42 H new ATOM 0 HD11 LEU A 24 5.303 6.369 3.839 1.00 61.33 H new ATOM 0 HD12 LEU A 24 3.577 6.000 4.073 1.00 61.33 H new ATOM 0 HD13 LEU A 24 4.337 5.734 2.486 1.00 61.33 H new ATOM 0 HD21 LEU A 24 5.992 8.333 2.515 1.00 31.51 H new ATOM 0 HD22 LEU A 24 5.053 7.776 1.109 1.00 31.51 H new ATOM 0 HD23 LEU A 24 4.770 9.399 1.782 1.00 31.51 H new ATOM 370 N ASP A 25 2.966 9.699 -0.256 1.00 42.51 N ATOM 371 CA ASP A 25 2.946 9.846 -1.707 1.00 65.32 C ATOM 372 C ASP A 25 3.271 8.523 -2.393 1.00 10.45 C ATOM 373 O ASP A 25 4.168 7.795 -1.964 1.00 75.13 O ATOM 374 CB ASP A 25 3.941 10.921 -2.147 1.00 13.50 C ATOM 375 CG ASP A 25 5.203 10.919 -1.308 1.00 34.22 C ATOM 376 OD1 ASP A 25 5.151 11.398 -0.155 1.00 35.55 O ATOM 377 OD2 ASP A 25 6.244 10.438 -1.802 1.00 33.42 O ATOM 0 H ASP A 25 3.869 9.898 0.175 1.00 42.51 H new ATOM 0 HA ASP A 25 1.942 10.150 -2.002 1.00 65.32 H new ATOM 0 HB2 ASP A 25 4.203 10.763 -3.193 1.00 13.50 H new ATOM 0 HB3 ASP A 25 3.466 11.900 -2.082 1.00 13.50 H new ATOM 383 N ILE A 26 2.536 8.216 -3.457 1.00 54.40 N ATOM 384 CA ILE A 26 2.748 6.981 -4.200 1.00 22.42 C ATOM 385 C ILE A 26 3.164 7.269 -5.638 1.00 65.14 C ATOM 386 O ILE A 26 3.248 8.425 -6.052 1.00 60.32 O ATOM 387 CB ILE A 26 1.480 6.106 -4.210 1.00 11.32 C ATOM 388 CG1 ILE A 26 0.604 6.452 -5.417 1.00 41.52 C ATOM 389 CG2 ILE A 26 0.701 6.287 -2.916 1.00 54.10 C ATOM 390 CD1 ILE A 26 -0.677 5.651 -5.483 1.00 74.22 C ATOM 0 H ILE A 26 1.789 8.806 -3.823 1.00 54.40 H new ATOM 0 HA ILE A 26 3.549 6.442 -3.694 1.00 22.42 H new ATOM 0 HB ILE A 26 1.779 5.061 -4.289 1.00 11.32 H new ATOM 0 HG12 ILE A 26 0.358 7.513 -5.385 1.00 41.52 H new ATOM 0 HG13 ILE A 26 1.175 6.285 -6.330 1.00 41.52 H new ATOM 0 HG21 ILE A 26 -0.192 5.662 -2.938 1.00 54.10 H new ATOM 0 HG22 ILE A 26 1.326 5.997 -2.071 1.00 54.10 H new ATOM 0 HG23 ILE A 26 0.410 7.332 -2.810 1.00 54.10 H new ATOM 0 HD11 ILE A 26 -1.247 5.949 -6.363 1.00 74.22 H new ATOM 0 HD12 ILE A 26 -0.439 4.589 -5.547 1.00 74.22 H new ATOM 0 HD13 ILE A 26 -1.269 5.837 -4.587 1.00 74.22 H new ATOM 402 N LYS A 27 3.424 6.209 -6.397 1.00 30.31 N ATOM 403 CA LYS A 27 3.829 6.346 -7.790 1.00 45.23 C ATOM 404 C LYS A 27 3.416 5.121 -8.600 1.00 71.22 C ATOM 405 O LYS A 27 3.496 3.990 -8.120 1.00 63.04 O ATOM 406 CB LYS A 27 5.343 6.547 -7.886 1.00 13.23 C ATOM 407 CG LYS A 27 5.882 6.446 -9.302 1.00 21.14 C ATOM 408 CD LYS A 27 5.424 7.615 -10.157 1.00 22.30 C ATOM 409 CE LYS A 27 5.984 8.933 -9.646 1.00 31.21 C ATOM 410 NZ LYS A 27 6.063 9.958 -10.724 1.00 21.41 N ATOM 0 H LYS A 27 3.361 5.245 -6.069 1.00 30.31 H new ATOM 0 HA LYS A 27 3.326 7.220 -8.204 1.00 45.23 H new ATOM 0 HB2 LYS A 27 5.598 7.525 -7.478 1.00 13.23 H new ATOM 0 HB3 LYS A 27 5.840 5.803 -7.263 1.00 13.23 H new ATOM 0 HG2 LYS A 27 6.971 6.417 -9.277 1.00 21.14 H new ATOM 0 HG3 LYS A 27 5.549 5.511 -9.753 1.00 21.14 H new ATOM 0 HD2 LYS A 27 5.741 7.459 -11.188 1.00 22.30 H new ATOM 0 HD3 LYS A 27 4.335 7.659 -10.162 1.00 22.30 H new ATOM 0 HE2 LYS A 27 5.356 9.305 -8.837 1.00 31.21 H new ATOM 0 HE3 LYS A 27 6.977 8.768 -9.228 1.00 31.21 H new ATOM 0 HZ1 LYS A 27 6.450 10.842 -10.335 1.00 21.41 H new ATOM 0 HZ2 LYS A 27 6.683 9.614 -11.485 1.00 21.41 H new ATOM 0 HZ3 LYS A 27 5.112 10.135 -11.105 1.00 21.41 H new ATOM 424 N LYS A 28 2.973 5.353 -9.831 1.00 40.45 N ATOM 425 CA LYS A 28 2.550 4.269 -10.711 1.00 13.33 C ATOM 426 C LYS A 28 3.600 3.162 -10.754 1.00 74.32 C ATOM 427 O LYS A 28 4.717 3.372 -11.225 1.00 63.45 O ATOM 428 CB LYS A 28 2.294 4.800 -12.122 1.00 4.53 C ATOM 429 CG LYS A 28 2.076 3.706 -13.153 1.00 44.43 C ATOM 430 CD LYS A 28 2.919 3.934 -14.397 1.00 21.42 C ATOM 431 CE LYS A 28 2.108 3.724 -15.666 1.00 24.34 C ATOM 432 NZ LYS A 28 2.832 2.875 -16.652 1.00 72.35 N ATOM 0 H LYS A 28 2.897 6.283 -10.243 1.00 40.45 H new ATOM 0 HA LYS A 28 1.624 3.852 -10.314 1.00 13.33 H new ATOM 0 HB2 LYS A 28 1.419 5.450 -12.103 1.00 4.53 H new ATOM 0 HB3 LYS A 28 3.141 5.414 -12.429 1.00 4.53 H new ATOM 0 HG2 LYS A 28 2.325 2.739 -12.716 1.00 44.43 H new ATOM 0 HG3 LYS A 28 1.022 3.670 -13.429 1.00 44.43 H new ATOM 0 HD2 LYS A 28 3.321 4.947 -14.385 1.00 21.42 H new ATOM 0 HD3 LYS A 28 3.770 3.253 -14.391 1.00 21.42 H new ATOM 0 HE2 LYS A 28 1.155 3.257 -15.415 1.00 24.34 H new ATOM 0 HE3 LYS A 28 1.881 4.690 -16.116 1.00 24.34 H new ATOM 0 HZ1 LYS A 28 2.246 2.755 -17.503 1.00 72.35 H new ATOM 0 HZ2 LYS A 28 3.730 3.332 -16.911 1.00 72.35 H new ATOM 0 HZ3 LYS A 28 3.026 1.944 -16.232 1.00 72.35 H new ATOM 446 N ASN A 29 3.232 1.986 -10.259 1.00 25.44 N ATOM 447 CA ASN A 29 4.142 0.845 -10.243 1.00 75.10 C ATOM 448 C ASN A 29 5.144 0.965 -9.098 1.00 33.21 C ATOM 449 O ASN A 29 6.338 0.738 -9.281 1.00 41.44 O ATOM 450 CB ASN A 29 4.885 0.740 -11.576 1.00 63.44 C ATOM 451 CG ASN A 29 4.786 -0.646 -12.185 1.00 51.25 C ATOM 452 OD1 ASN A 29 5.447 -1.582 -11.735 1.00 12.23 O ATOM 453 ND2 ASN A 29 3.958 -0.782 -13.213 1.00 43.25 N ATOM 0 H ASN A 29 2.311 1.797 -9.864 1.00 25.44 H new ATOM 0 HA ASN A 29 3.550 -0.058 -10.092 1.00 75.10 H new ATOM 0 HB2 ASN A 29 4.478 1.471 -12.275 1.00 63.44 H new ATOM 0 HB3 ASN A 29 5.934 0.994 -11.425 1.00 63.44 H new ATOM 0 HD21 ASN A 29 3.850 -1.691 -13.664 1.00 43.25 H new ATOM 0 HD22 ASN A 29 3.430 0.022 -13.552 1.00 43.25 H new ATOM 460 N GLU A 30 4.646 1.323 -7.918 1.00 24.24 N ATOM 461 CA GLU A 30 5.498 1.473 -6.744 1.00 70.42 C ATOM 462 C GLU A 30 5.162 0.421 -5.691 1.00 2.11 C ATOM 463 O GLU A 30 4.017 0.307 -5.255 1.00 23.53 O ATOM 464 CB GLU A 30 5.342 2.874 -6.150 1.00 33.31 C ATOM 465 CG GLU A 30 6.460 3.258 -5.195 1.00 71.10 C ATOM 466 CD GLU A 30 7.722 3.685 -5.918 1.00 2.45 C ATOM 467 OE1 GLU A 30 8.824 3.343 -5.438 1.00 22.51 O ATOM 468 OE2 GLU A 30 7.610 4.360 -6.962 1.00 74.11 O ATOM 0 H GLU A 30 3.658 1.514 -7.750 1.00 24.24 H new ATOM 0 HA GLU A 30 6.533 1.332 -7.056 1.00 70.42 H new ATOM 0 HB2 GLU A 30 5.303 3.601 -6.961 1.00 33.31 H new ATOM 0 HB3 GLU A 30 4.390 2.932 -5.623 1.00 33.31 H new ATOM 0 HG2 GLU A 30 6.121 4.071 -4.552 1.00 71.10 H new ATOM 0 HG3 GLU A 30 6.686 2.412 -4.546 1.00 71.10 H new ATOM 476 N ARG A 31 6.170 -0.346 -5.287 1.00 44.41 N ATOM 477 CA ARG A 31 5.984 -1.390 -4.287 1.00 71.05 C ATOM 478 C ARG A 31 6.132 -0.825 -2.878 1.00 52.31 C ATOM 479 O ARG A 31 7.220 -0.410 -2.475 1.00 22.54 O ATOM 480 CB ARG A 31 6.992 -2.520 -4.504 1.00 70.43 C ATOM 481 CG ARG A 31 6.806 -3.257 -5.820 1.00 45.23 C ATOM 482 CD ARG A 31 5.555 -4.122 -5.803 1.00 74.21 C ATOM 483 NE ARG A 31 5.859 -5.520 -5.511 1.00 42.11 N ATOM 484 CZ ARG A 31 5.869 -6.029 -4.284 1.00 50.54 C ATOM 485 NH1 ARG A 31 5.594 -5.259 -3.241 1.00 71.02 N ATOM 486 NH2 ARG A 31 6.156 -7.311 -4.099 1.00 24.25 N ATOM 0 H ARG A 31 7.124 -0.263 -5.637 1.00 44.41 H new ATOM 0 HA ARG A 31 4.975 -1.787 -4.396 1.00 71.05 H new ATOM 0 HB2 ARG A 31 8.000 -2.108 -4.467 1.00 70.43 H new ATOM 0 HB3 ARG A 31 6.909 -3.232 -3.683 1.00 70.43 H new ATOM 0 HG2 ARG A 31 6.740 -2.537 -6.635 1.00 45.23 H new ATOM 0 HG3 ARG A 31 7.678 -3.881 -6.015 1.00 45.23 H new ATOM 0 HD2 ARG A 31 4.860 -3.739 -5.056 1.00 74.21 H new ATOM 0 HD3 ARG A 31 5.054 -4.054 -6.769 1.00 74.21 H new ATOM 0 HE ARG A 31 6.076 -6.140 -6.292 1.00 42.11 H new ATOM 0 HH11 ARG A 31 5.374 -4.273 -3.379 1.00 71.02 H new ATOM 0 HH12 ARG A 31 5.602 -5.653 -2.300 1.00 71.02 H new ATOM 0 HH21 ARG A 31 6.369 -7.907 -4.899 1.00 24.25 H new ATOM 0 HH22 ARG A 31 6.164 -7.701 -3.157 1.00 24.25 H new ATOM 500 N LEU A 32 5.032 -0.810 -2.133 1.00 20.14 N ATOM 501 CA LEU A 32 5.039 -0.296 -0.768 1.00 42.20 C ATOM 502 C LEU A 32 4.705 -1.399 0.232 1.00 40.30 C ATOM 503 O LEU A 32 4.311 -2.500 -0.153 1.00 11.32 O ATOM 504 CB LEU A 32 4.038 0.852 -0.630 1.00 3.40 C ATOM 505 CG LEU A 32 4.414 2.157 -1.332 1.00 75.24 C ATOM 506 CD1 LEU A 32 5.852 2.537 -1.018 1.00 55.35 C ATOM 507 CD2 LEU A 32 4.208 2.034 -2.834 1.00 2.42 C ATOM 0 H LEU A 32 4.124 -1.148 -2.451 1.00 20.14 H new ATOM 0 HA LEU A 32 6.041 0.074 -0.551 1.00 42.20 H new ATOM 0 HB2 LEU A 32 3.076 0.518 -1.019 1.00 3.40 H new ATOM 0 HB3 LEU A 32 3.898 1.060 0.431 1.00 3.40 H new ATOM 0 HG LEU A 32 3.762 2.948 -0.960 1.00 75.24 H new ATOM 0 HD11 LEU A 32 6.102 3.468 -1.526 1.00 55.35 H new ATOM 0 HD12 LEU A 32 5.967 2.669 0.058 1.00 55.35 H new ATOM 0 HD13 LEU A 32 6.520 1.747 -1.360 1.00 55.35 H new ATOM 0 HD21 LEU A 32 4.481 2.972 -3.317 1.00 2.42 H new ATOM 0 HD22 LEU A 32 4.834 1.231 -3.223 1.00 2.42 H new ATOM 0 HD23 LEU A 32 3.161 1.811 -3.041 1.00 2.42 H new ATOM 519 N TRP A 33 4.866 -1.095 1.514 1.00 23.44 N ATOM 520 CA TRP A 33 4.580 -2.062 2.570 1.00 71.44 C ATOM 521 C TRP A 33 3.299 -1.693 3.312 1.00 14.42 C ATOM 522 O TRP A 33 3.218 -0.639 3.944 1.00 72.25 O ATOM 523 CB TRP A 33 5.749 -2.136 3.552 1.00 44.11 C ATOM 524 CG TRP A 33 7.035 -2.567 2.911 1.00 12.24 C ATOM 525 CD1 TRP A 33 7.462 -3.850 2.713 1.00 75.43 C ATOM 526 CD2 TRP A 33 8.060 -1.715 2.389 1.00 55.22 C ATOM 527 NE1 TRP A 33 8.691 -3.845 2.098 1.00 41.22 N ATOM 528 CE2 TRP A 33 9.079 -2.548 1.888 1.00 12.30 C ATOM 529 CE3 TRP A 33 8.215 -0.329 2.294 1.00 13.12 C ATOM 530 CZ2 TRP A 33 10.236 -2.039 1.303 1.00 52.01 C ATOM 531 CZ3 TRP A 33 9.364 0.174 1.714 1.00 74.41 C ATOM 532 CH2 TRP A 33 10.361 -0.679 1.224 1.00 41.44 C ATOM 0 H TRP A 33 5.192 -0.188 1.849 1.00 23.44 H new ATOM 0 HA TRP A 33 4.442 -3.039 2.107 1.00 71.44 H new ATOM 0 HB2 TRP A 33 5.890 -1.158 4.012 1.00 44.11 H new ATOM 0 HB3 TRP A 33 5.499 -2.832 4.353 1.00 44.11 H new ATOM 0 HD1 TRP A 33 6.915 -4.736 2.998 1.00 75.43 H new ATOM 0 HE1 TRP A 33 9.228 -4.673 1.840 1.00 41.22 H new ATOM 0 HE3 TRP A 33 7.451 0.337 2.667 1.00 13.12 H new ATOM 0 HZ2 TRP A 33 11.007 -2.694 0.925 1.00 52.01 H new ATOM 0 HZ3 TRP A 33 9.495 1.243 1.637 1.00 74.41 H new ATOM 0 HH2 TRP A 33 11.247 -0.254 0.775 1.00 41.44 H new ATOM 543 N LEU A 34 2.302 -2.567 3.232 1.00 10.33 N ATOM 544 CA LEU A 34 1.025 -2.333 3.898 1.00 72.41 C ATOM 545 C LEU A 34 1.134 -2.601 5.396 1.00 61.13 C ATOM 546 O LEU A 34 1.658 -3.634 5.815 1.00 34.33 O ATOM 547 CB LEU A 34 -0.061 -3.221 3.287 1.00 2.23 C ATOM 548 CG LEU A 34 -1.406 -2.546 3.017 1.00 32.10 C ATOM 549 CD1 LEU A 34 -2.341 -3.495 2.282 1.00 34.31 C ATOM 550 CD2 LEU A 34 -2.037 -2.075 4.319 1.00 34.12 C ATOM 0 H LEU A 34 2.353 -3.444 2.713 1.00 10.33 H new ATOM 0 HA LEU A 34 0.755 -1.287 3.754 1.00 72.41 H new ATOM 0 HB2 LEU A 34 0.315 -3.626 2.347 1.00 2.23 H new ATOM 0 HB3 LEU A 34 -0.229 -4.067 3.954 1.00 2.23 H new ATOM 0 HG LEU A 34 -1.234 -1.675 2.384 1.00 32.10 H new ATOM 0 HD11 LEU A 34 -3.293 -2.998 2.098 1.00 34.31 H new ATOM 0 HD12 LEU A 34 -1.893 -3.783 1.331 1.00 34.31 H new ATOM 0 HD13 LEU A 34 -2.507 -4.385 2.889 1.00 34.31 H new ATOM 0 HD21 LEU A 34 -2.994 -1.597 4.108 1.00 34.12 H new ATOM 0 HD22 LEU A 34 -2.196 -2.930 4.976 1.00 34.12 H new ATOM 0 HD23 LEU A 34 -1.374 -1.360 4.807 1.00 34.12 H new ATOM 562 N LEU A 35 0.636 -1.666 6.196 1.00 72.12 N ATOM 563 CA LEU A 35 0.675 -1.802 7.648 1.00 54.51 C ATOM 564 C LEU A 35 -0.729 -1.975 8.217 1.00 24.13 C ATOM 565 O LEU A 35 -0.948 -2.780 9.124 1.00 71.05 O ATOM 566 CB LEU A 35 1.345 -0.578 8.277 1.00 23.31 C ATOM 567 CG LEU A 35 2.785 -0.306 7.845 1.00 53.42 C ATOM 568 CD1 LEU A 35 3.252 1.046 8.362 1.00 34.34 C ATOM 569 CD2 LEU A 35 3.707 -1.413 8.337 1.00 54.25 C ATOM 0 H LEU A 35 0.200 -0.805 5.865 1.00 72.12 H new ATOM 0 HA LEU A 35 1.257 -2.692 7.889 1.00 54.51 H new ATOM 0 HB2 LEU A 35 0.744 0.301 8.043 1.00 23.31 H new ATOM 0 HB3 LEU A 35 1.328 -0.696 9.360 1.00 23.31 H new ATOM 0 HG LEU A 35 2.819 -0.287 6.756 1.00 53.42 H new ATOM 0 HD11 LEU A 35 4.280 1.222 8.044 1.00 34.34 H new ATOM 0 HD12 LEU A 35 2.609 1.830 7.962 1.00 34.34 H new ATOM 0 HD13 LEU A 35 3.202 1.056 9.451 1.00 34.34 H new ATOM 0 HD21 LEU A 35 4.729 -1.203 8.020 1.00 54.25 H new ATOM 0 HD22 LEU A 35 3.667 -1.463 9.425 1.00 54.25 H new ATOM 0 HD23 LEU A 35 3.386 -2.367 7.918 1.00 54.25 H new ATOM 581 N ASP A 36 -1.678 -1.219 7.678 1.00 74.33 N ATOM 582 CA ASP A 36 -3.063 -1.292 8.129 1.00 50.25 C ATOM 583 C ASP A 36 -4.026 -1.120 6.958 1.00 51.40 C ATOM 584 O ASP A 36 -4.135 -0.036 6.384 1.00 12.32 O ATOM 585 CB ASP A 36 -3.334 -0.221 9.189 1.00 43.31 C ATOM 586 CG ASP A 36 -3.569 -0.814 10.563 1.00 24.03 C ATOM 587 OD1 ASP A 36 -2.576 -1.117 11.257 1.00 13.31 O ATOM 588 OD2 ASP A 36 -4.747 -0.976 10.945 1.00 15.45 O ATOM 0 H ASP A 36 -1.514 -0.548 6.928 1.00 74.33 H new ATOM 0 HA ASP A 36 -3.225 -2.277 8.568 1.00 50.25 H new ATOM 0 HB2 ASP A 36 -2.488 0.465 9.232 1.00 43.31 H new ATOM 0 HB3 ASP A 36 -4.205 0.365 8.895 1.00 43.31 H new ATOM 594 N ASP A 37 -4.722 -2.196 6.609 1.00 44.23 N ATOM 595 CA ASP A 37 -5.675 -2.166 5.506 1.00 60.40 C ATOM 596 C ASP A 37 -7.086 -2.473 6.000 1.00 64.00 C ATOM 597 O ASP A 37 -7.863 -3.137 5.314 1.00 73.44 O ATOM 598 CB ASP A 37 -5.270 -3.169 4.425 1.00 70.15 C ATOM 599 CG ASP A 37 -4.835 -4.500 5.004 1.00 32.32 C ATOM 600 OD1 ASP A 37 -5.704 -5.236 5.518 1.00 34.40 O ATOM 601 OD2 ASP A 37 -3.627 -4.807 4.943 1.00 23.34 O ATOM 0 H ASP A 37 -4.644 -3.100 7.074 1.00 44.23 H new ATOM 0 HA ASP A 37 -5.668 -1.163 5.079 1.00 60.40 H new ATOM 0 HB2 ASP A 37 -6.109 -3.328 3.748 1.00 70.15 H new ATOM 0 HB3 ASP A 37 -4.457 -2.751 3.832 1.00 70.15 H new ATOM 607 N SER A 38 -7.409 -1.986 7.194 1.00 60.20 N ATOM 608 CA SER A 38 -8.725 -2.213 7.781 1.00 42.43 C ATOM 609 C SER A 38 -9.575 -0.948 7.714 1.00 64.21 C ATOM 610 O SER A 38 -10.751 -0.995 7.352 1.00 5.13 O ATOM 611 CB SER A 38 -8.585 -2.671 9.234 1.00 24.31 C ATOM 612 OG SER A 38 -9.070 -3.992 9.401 1.00 71.52 O ATOM 0 H SER A 38 -6.778 -1.432 7.774 1.00 60.20 H new ATOM 0 HA SER A 38 -9.223 -2.995 7.207 1.00 42.43 H new ATOM 0 HB2 SER A 38 -7.538 -2.624 9.534 1.00 24.31 H new ATOM 0 HB3 SER A 38 -9.135 -1.993 9.887 1.00 24.31 H new ATOM 0 HG SER A 38 -8.968 -4.262 10.338 1.00 71.52 H new ATOM 618 N LYS A 39 -8.972 0.182 8.064 1.00 1.43 N ATOM 619 CA LYS A 39 -9.671 1.462 8.043 1.00 31.02 C ATOM 620 C LYS A 39 -9.907 1.929 6.611 1.00 41.54 C ATOM 621 O LYS A 39 -9.176 1.551 5.696 1.00 12.14 O ATOM 622 CB LYS A 39 -8.870 2.516 8.811 1.00 23.40 C ATOM 623 CG LYS A 39 -9.356 2.733 10.233 1.00 22.02 C ATOM 624 CD LYS A 39 -10.530 3.696 10.281 1.00 51.54 C ATOM 625 CE LYS A 39 -10.074 5.116 10.582 1.00 35.44 C ATOM 626 NZ LYS A 39 -10.399 6.051 9.470 1.00 44.22 N ATOM 0 H LYS A 39 -7.999 0.238 8.366 1.00 1.43 H new ATOM 0 HA LYS A 39 -10.639 1.328 8.526 1.00 31.02 H new ATOM 0 HB2 LYS A 39 -7.822 2.217 8.836 1.00 23.40 H new ATOM 0 HB3 LYS A 39 -8.919 3.462 8.271 1.00 23.40 H new ATOM 0 HG2 LYS A 39 -9.650 1.778 10.668 1.00 22.02 H new ATOM 0 HG3 LYS A 39 -8.540 3.122 10.842 1.00 22.02 H new ATOM 0 HD2 LYS A 39 -11.057 3.676 9.327 1.00 51.54 H new ATOM 0 HD3 LYS A 39 -11.238 3.371 11.043 1.00 51.54 H new ATOM 0 HE2 LYS A 39 -10.550 5.463 11.499 1.00 35.44 H new ATOM 0 HE3 LYS A 39 -8.998 5.122 10.759 1.00 35.44 H new ATOM 0 HZ1 LYS A 39 -10.072 7.008 9.714 1.00 44.22 H new ATOM 0 HZ2 LYS A 39 -9.925 5.734 8.600 1.00 44.22 H new ATOM 0 HZ3 LYS A 39 -11.428 6.065 9.318 1.00 44.22 H new ATOM 640 N SER A 40 -10.931 2.755 6.424 1.00 75.13 N ATOM 641 CA SER A 40 -11.264 3.273 5.102 1.00 33.14 C ATOM 642 C SER A 40 -10.004 3.492 4.271 1.00 1.04 C ATOM 643 O SER A 40 -9.905 3.021 3.138 1.00 64.25 O ATOM 644 CB SER A 40 -12.041 4.586 5.226 1.00 4.15 C ATOM 645 OG SER A 40 -12.828 4.823 4.072 1.00 42.44 O ATOM 0 H SER A 40 -11.545 3.080 7.171 1.00 75.13 H new ATOM 0 HA SER A 40 -11.888 2.536 4.597 1.00 33.14 H new ATOM 0 HB2 SER A 40 -12.682 4.551 6.107 1.00 4.15 H new ATOM 0 HB3 SER A 40 -11.345 5.412 5.371 1.00 4.15 H new ATOM 0 HG SER A 40 -13.316 5.666 4.176 1.00 42.44 H new ATOM 651 N TRP A 41 -9.043 4.209 4.843 1.00 40.02 N ATOM 652 CA TRP A 41 -7.788 4.491 4.155 1.00 72.12 C ATOM 653 C TRP A 41 -6.746 3.422 4.465 1.00 51.04 C ATOM 654 O TRP A 41 -6.486 3.116 5.628 1.00 34.52 O ATOM 655 CB TRP A 41 -7.260 5.868 4.558 1.00 72.25 C ATOM 656 CG TRP A 41 -8.073 7.001 4.006 1.00 34.12 C ATOM 657 CD1 TRP A 41 -9.335 7.364 4.383 1.00 14.42 C ATOM 658 CD2 TRP A 41 -7.681 7.916 2.977 1.00 31.43 C ATOM 659 NE1 TRP A 41 -9.751 8.450 3.651 1.00 43.30 N ATOM 660 CE2 TRP A 41 -8.755 8.808 2.782 1.00 40.53 C ATOM 661 CE3 TRP A 41 -6.528 8.070 2.204 1.00 62.02 C ATOM 662 CZ2 TRP A 41 -8.705 9.836 1.845 1.00 61.43 C ATOM 663 CZ3 TRP A 41 -6.482 9.091 1.273 1.00 12.23 C ATOM 664 CH2 TRP A 41 -7.564 9.963 1.100 1.00 35.14 C ATOM 0 H TRP A 41 -9.109 4.605 5.781 1.00 40.02 H new ATOM 0 HA TRP A 41 -7.981 4.484 3.082 1.00 72.12 H new ATOM 0 HB2 TRP A 41 -7.243 5.939 5.646 1.00 72.25 H new ATOM 0 HB3 TRP A 41 -6.230 5.969 4.216 1.00 72.25 H new ATOM 0 HD1 TRP A 41 -9.920 6.870 5.145 1.00 14.42 H new ATOM 0 HE1 TRP A 41 -10.655 8.914 3.740 1.00 43.30 H new ATOM 0 HE3 TRP A 41 -5.688 7.404 2.331 1.00 62.02 H new ATOM 0 HZ2 TRP A 41 -9.538 10.510 1.710 1.00 61.43 H new ATOM 0 HZ3 TRP A 41 -5.596 9.218 0.669 1.00 12.23 H new ATOM 0 HH2 TRP A 41 -7.497 10.751 0.364 1.00 35.14 H new ATOM 675 N TRP A 42 -6.151 2.861 3.419 1.00 32.42 N ATOM 676 CA TRP A 42 -5.136 1.826 3.581 1.00 32.32 C ATOM 677 C TRP A 42 -3.783 2.440 3.921 1.00 71.11 C ATOM 678 O TRP A 42 -3.149 3.075 3.077 1.00 30.21 O ATOM 679 CB TRP A 42 -5.024 0.988 2.307 1.00 11.20 C ATOM 680 CG TRP A 42 -6.025 -0.125 2.238 1.00 12.10 C ATOM 681 CD1 TRP A 42 -7.227 -0.188 2.884 1.00 10.40 C ATOM 682 CD2 TRP A 42 -5.909 -1.336 1.483 1.00 73.43 C ATOM 683 NE1 TRP A 42 -7.865 -1.366 2.576 1.00 52.22 N ATOM 684 CE2 TRP A 42 -7.078 -2.086 1.717 1.00 21.33 C ATOM 685 CE3 TRP A 42 -4.934 -1.858 0.629 1.00 4.32 C ATOM 686 CZ2 TRP A 42 -7.293 -3.330 1.130 1.00 32.51 C ATOM 687 CZ3 TRP A 42 -5.149 -3.093 0.048 1.00 64.21 C ATOM 688 CH2 TRP A 42 -6.322 -3.817 0.299 1.00 24.21 C ATOM 0 H TRP A 42 -6.354 3.105 2.450 1.00 32.42 H new ATOM 0 HA TRP A 42 -5.439 1.181 4.406 1.00 32.32 H new ATOM 0 HB2 TRP A 42 -5.153 1.637 1.441 1.00 11.20 H new ATOM 0 HB3 TRP A 42 -4.020 0.568 2.244 1.00 11.20 H new ATOM 0 HD1 TRP A 42 -7.618 0.575 3.540 1.00 10.40 H new ATOM 0 HE1 TRP A 42 -8.776 -1.657 2.930 1.00 52.22 H new ATOM 0 HE3 TRP A 42 -4.028 -1.306 0.427 1.00 4.32 H new ATOM 0 HZ2 TRP A 42 -8.195 -3.891 1.324 1.00 32.51 H new ATOM 0 HZ3 TRP A 42 -4.400 -3.507 -0.611 1.00 64.21 H new ATOM 0 HH2 TRP A 42 -6.462 -4.778 -0.173 1.00 24.21 H new ATOM 699 N ARG A 43 -3.346 2.248 5.161 1.00 55.41 N ATOM 700 CA ARG A 43 -2.067 2.785 5.612 1.00 51.21 C ATOM 701 C ARG A 43 -0.911 1.915 5.128 1.00 31.14 C ATOM 702 O ARG A 43 -0.894 0.705 5.355 1.00 43.41 O ATOM 703 CB ARG A 43 -2.041 2.883 7.139 1.00 51.32 C ATOM 704 CG ARG A 43 -0.712 3.368 7.696 1.00 62.34 C ATOM 705 CD ARG A 43 -0.486 2.869 9.114 1.00 30.52 C ATOM 706 NE ARG A 43 0.268 3.826 9.917 1.00 31.05 N ATOM 707 CZ ARG A 43 0.732 3.561 11.134 1.00 21.35 C ATOM 708 NH1 ARG A 43 0.519 2.373 11.683 1.00 34.42 N ATOM 709 NH2 ARG A 43 1.411 4.484 11.803 1.00 63.11 N ATOM 0 H ARG A 43 -3.858 1.725 5.871 1.00 55.41 H new ATOM 0 HA ARG A 43 -1.950 3.783 5.188 1.00 51.21 H new ATOM 0 HB2 ARG A 43 -2.831 3.560 7.465 1.00 51.32 H new ATOM 0 HB3 ARG A 43 -2.267 1.904 7.561 1.00 51.32 H new ATOM 0 HG2 ARG A 43 0.100 3.024 7.055 1.00 62.34 H new ATOM 0 HG3 ARG A 43 -0.688 4.458 7.685 1.00 62.34 H new ATOM 0 HD2 ARG A 43 -1.448 2.677 9.588 1.00 30.52 H new ATOM 0 HD3 ARG A 43 0.050 1.920 9.083 1.00 30.52 H new ATOM 0 HE ARG A 43 0.449 4.749 9.523 1.00 31.05 H new ATOM 0 HH11 ARG A 43 -0.002 1.661 11.171 1.00 34.42 H new ATOM 0 HH12 ARG A 43 0.876 2.171 12.617 1.00 34.42 H new ATOM 0 HH21 ARG A 43 1.578 5.399 11.383 1.00 63.11 H new ATOM 0 HH22 ARG A 43 1.766 4.279 12.737 1.00 63.11 H new ATOM 723 N VAL A 44 0.054 2.538 4.460 1.00 73.41 N ATOM 724 CA VAL A 44 1.213 1.822 3.944 1.00 3.53 C ATOM 725 C VAL A 44 2.509 2.539 4.307 1.00 71.34 C ATOM 726 O VAL A 44 2.488 3.625 4.886 1.00 34.30 O ATOM 727 CB VAL A 44 1.140 1.661 2.414 1.00 72.24 C ATOM 728 CG1 VAL A 44 -0.218 1.116 1.999 1.00 14.42 C ATOM 729 CG2 VAL A 44 1.424 2.987 1.725 1.00 75.15 C ATOM 0 H VAL A 44 0.056 3.539 4.263 1.00 73.41 H new ATOM 0 HA VAL A 44 1.205 0.835 4.406 1.00 3.53 H new ATOM 0 HB VAL A 44 1.902 0.946 2.104 1.00 72.24 H new ATOM 0 HG11 VAL A 44 -0.251 1.009 0.915 1.00 14.42 H new ATOM 0 HG12 VAL A 44 -0.378 0.144 2.465 1.00 14.42 H new ATOM 0 HG13 VAL A 44 -1.000 1.805 2.320 1.00 14.42 H new ATOM 0 HG21 VAL A 44 1.368 2.855 0.644 1.00 75.15 H new ATOM 0 HG22 VAL A 44 0.686 3.725 2.039 1.00 75.15 H new ATOM 0 HG23 VAL A 44 2.421 3.332 1.997 1.00 75.15 H new ATOM 739 N ARG A 45 3.636 1.925 3.962 1.00 2.41 N ATOM 740 CA ARG A 45 4.941 2.505 4.252 1.00 42.55 C ATOM 741 C ARG A 45 5.748 2.697 2.970 1.00 31.20 C ATOM 742 O ARG A 45 5.482 2.055 1.956 1.00 25.34 O ATOM 743 CB ARG A 45 5.715 1.612 5.224 1.00 64.10 C ATOM 744 CG ARG A 45 6.690 2.375 6.107 1.00 32.22 C ATOM 745 CD ARG A 45 7.642 1.433 6.828 1.00 11.22 C ATOM 746 NE ARG A 45 8.922 1.314 6.136 1.00 24.11 N ATOM 747 CZ ARG A 45 10.035 0.881 6.718 1.00 62.52 C ATOM 748 NH1 ARG A 45 10.024 0.529 7.997 1.00 43.35 N ATOM 749 NH2 ARG A 45 11.161 0.800 6.022 1.00 44.32 N ATOM 0 H ARG A 45 3.671 1.026 3.481 1.00 2.41 H new ATOM 0 HA ARG A 45 4.783 3.481 4.712 1.00 42.55 H new ATOM 0 HB2 ARG A 45 5.006 1.078 5.857 1.00 64.10 H new ATOM 0 HB3 ARG A 45 6.264 0.861 4.656 1.00 64.10 H new ATOM 0 HG2 ARG A 45 7.261 3.076 5.499 1.00 32.22 H new ATOM 0 HG3 ARG A 45 6.136 2.964 6.838 1.00 32.22 H new ATOM 0 HD2 ARG A 45 7.811 1.794 7.842 1.00 11.22 H new ATOM 0 HD3 ARG A 45 7.183 0.448 6.913 1.00 11.22 H new ATOM 0 HE ARG A 45 8.964 1.578 5.152 1.00 24.11 H new ATOM 0 HH11 ARG A 45 9.160 0.591 8.535 1.00 43.35 H new ATOM 0 HH12 ARG A 45 10.880 0.197 8.442 1.00 43.35 H new ATOM 0 HH21 ARG A 45 11.173 1.070 5.039 1.00 44.32 H new ATOM 0 HH22 ARG A 45 12.015 0.467 6.470 1.00 44.32 H new ATOM 763 N ASN A 46 6.733 3.588 3.025 1.00 3.24 N ATOM 764 CA ASN A 46 7.577 3.866 1.869 1.00 11.34 C ATOM 765 C ASN A 46 9.033 3.515 2.161 1.00 41.21 C ATOM 766 O ASN A 46 9.424 3.354 3.318 1.00 5.01 O ATOM 767 CB ASN A 46 7.466 5.340 1.473 1.00 4.21 C ATOM 768 CG ASN A 46 7.874 5.583 0.033 1.00 74.05 C ATOM 769 OD1 ASN A 46 8.939 5.146 -0.405 1.00 33.21 O ATOM 770 ND2 ASN A 46 7.028 6.285 -0.711 1.00 61.53 N ATOM 0 H ASN A 46 6.966 4.129 3.857 1.00 3.24 H new ATOM 0 HA ASN A 46 7.231 3.247 1.041 1.00 11.34 H new ATOM 0 HB2 ASN A 46 6.440 5.676 1.619 1.00 4.21 H new ATOM 0 HB3 ASN A 46 8.094 5.939 2.132 1.00 4.21 H new ATOM 0 HD21 ASN A 46 7.249 6.482 -1.687 1.00 61.53 H new ATOM 0 HD22 ASN A 46 6.157 6.628 -0.307 1.00 61.53 H new ATOM 777 N SER A 47 9.831 3.399 1.105 1.00 23.04 N ATOM 778 CA SER A 47 11.244 3.063 1.247 1.00 72.21 C ATOM 779 C SER A 47 11.958 4.085 2.127 1.00 22.02 C ATOM 780 O SER A 47 13.005 3.796 2.706 1.00 12.51 O ATOM 781 CB SER A 47 11.914 2.998 -0.126 1.00 42.50 C ATOM 782 OG SER A 47 11.928 4.271 -0.748 1.00 42.10 O ATOM 0 H SER A 47 9.524 3.533 0.141 1.00 23.04 H new ATOM 0 HA SER A 47 11.315 2.086 1.724 1.00 72.21 H new ATOM 0 HB2 SER A 47 12.935 2.631 -0.019 1.00 42.50 H new ATOM 0 HB3 SER A 47 11.384 2.286 -0.759 1.00 42.50 H new ATOM 0 HG SER A 47 11.024 4.650 -0.738 1.00 42.10 H new ATOM 788 N MET A 48 11.384 5.279 2.222 1.00 65.33 N ATOM 789 CA MET A 48 11.965 6.344 3.031 1.00 33.14 C ATOM 790 C MET A 48 11.665 6.125 4.511 1.00 54.02 C ATOM 791 O MET A 48 11.946 6.986 5.344 1.00 15.31 O ATOM 792 CB MET A 48 11.426 7.704 2.586 1.00 72.12 C ATOM 793 CG MET A 48 12.156 8.284 1.385 1.00 2.35 C ATOM 794 SD MET A 48 13.495 9.396 1.856 1.00 23.15 S ATOM 795 CE MET A 48 14.896 8.280 1.806 1.00 22.52 C ATOM 0 H MET A 48 10.517 5.534 1.749 1.00 65.33 H new ATOM 0 HA MET A 48 13.046 6.326 2.889 1.00 33.14 H new ATOM 0 HB2 MET A 48 10.368 7.605 2.344 1.00 72.12 H new ATOM 0 HB3 MET A 48 11.499 8.404 3.418 1.00 72.12 H new ATOM 0 HG2 MET A 48 12.560 7.470 0.783 1.00 2.35 H new ATOM 0 HG3 MET A 48 11.445 8.823 0.758 1.00 2.35 H new ATOM 0 HE1 MET A 48 15.820 8.857 1.774 1.00 22.52 H new ATOM 0 HE2 MET A 48 14.892 7.651 2.696 1.00 22.52 H new ATOM 0 HE3 MET A 48 14.829 7.652 0.918 1.00 22.52 H new ATOM 805 N ASN A 49 11.093 4.969 4.832 1.00 44.55 N ATOM 806 CA ASN A 49 10.755 4.640 6.211 1.00 3.33 C ATOM 807 C ASN A 49 9.532 5.424 6.674 1.00 71.41 C ATOM 808 O ASN A 49 9.048 5.240 7.791 1.00 0.21 O ATOM 809 CB ASN A 49 11.941 4.932 7.132 1.00 10.21 C ATOM 810 CG ASN A 49 11.594 5.924 8.225 1.00 73.14 C ATOM 811 OD1 ASN A 49 11.745 5.636 9.412 1.00 2.22 O ATOM 812 ND2 ASN A 49 11.124 7.101 7.827 1.00 40.11 N ATOM 0 H ASN A 49 10.854 4.244 4.155 1.00 44.55 H new ATOM 0 HA ASN A 49 10.521 3.576 6.257 1.00 3.33 H new ATOM 0 HB2 ASN A 49 12.283 4.002 7.585 1.00 10.21 H new ATOM 0 HB3 ASN A 49 12.769 5.322 6.541 1.00 10.21 H new ATOM 0 HD21 ASN A 49 10.872 7.809 8.517 1.00 40.11 H new ATOM 0 HD22 ASN A 49 11.015 7.297 6.832 1.00 40.11 H new ATOM 819 N LYS A 50 9.035 6.299 5.807 1.00 62.55 N ATOM 820 CA LYS A 50 7.866 7.112 6.124 1.00 4.13 C ATOM 821 C LYS A 50 6.583 6.299 5.980 1.00 41.20 C ATOM 822 O LYS A 50 6.576 5.235 5.362 1.00 44.02 O ATOM 823 CB LYS A 50 7.809 8.340 5.213 1.00 4.53 C ATOM 824 CG LYS A 50 9.139 9.063 5.084 1.00 13.40 C ATOM 825 CD LYS A 50 9.200 9.899 3.817 1.00 63.52 C ATOM 826 CE LYS A 50 9.966 11.194 4.039 1.00 61.31 C ATOM 827 NZ LYS A 50 10.919 11.471 2.928 1.00 10.55 N ATOM 0 H LYS A 50 9.423 6.464 4.878 1.00 62.55 H new ATOM 0 HA LYS A 50 7.954 7.440 7.160 1.00 4.13 H new ATOM 0 HB2 LYS A 50 7.475 8.032 4.222 1.00 4.53 H new ATOM 0 HB3 LYS A 50 7.063 9.035 5.599 1.00 4.53 H new ATOM 0 HG2 LYS A 50 9.291 9.705 5.952 1.00 13.40 H new ATOM 0 HG3 LYS A 50 9.951 8.335 5.080 1.00 13.40 H new ATOM 0 HD2 LYS A 50 9.678 9.324 3.023 1.00 63.52 H new ATOM 0 HD3 LYS A 50 8.188 10.127 3.481 1.00 63.52 H new ATOM 0 HE2 LYS A 50 9.262 12.022 4.129 1.00 61.31 H new ATOM 0 HE3 LYS A 50 10.512 11.136 4.980 1.00 61.31 H new ATOM 0 HZ1 LYS A 50 11.446 12.344 3.132 1.00 10.55 H new ATOM 0 HZ2 LYS A 50 11.585 10.678 2.836 1.00 10.55 H new ATOM 0 HZ3 LYS A 50 10.392 11.585 2.039 1.00 10.55 H new ATOM 841 N THR A 51 5.498 6.809 6.555 1.00 45.12 N ATOM 842 CA THR A 51 4.209 6.131 6.489 1.00 0.22 C ATOM 843 C THR A 51 3.078 7.123 6.246 1.00 32.20 C ATOM 844 O THR A 51 3.192 8.303 6.574 1.00 50.12 O ATOM 845 CB THR A 51 3.921 5.348 7.784 1.00 34.02 C ATOM 846 OG1 THR A 51 5.143 5.095 8.487 1.00 24.21 O ATOM 847 CG2 THR A 51 3.226 4.030 7.476 1.00 30.42 C ATOM 0 H THR A 51 5.486 7.689 7.071 1.00 45.12 H new ATOM 0 HA THR A 51 4.261 5.432 5.654 1.00 0.22 H new ATOM 0 HB THR A 51 3.262 5.952 8.408 1.00 34.02 H new ATOM 0 HG1 THR A 51 4.950 4.598 9.310 1.00 24.21 H new ATOM 0 HG21 THR A 51 3.033 3.495 8.406 1.00 30.42 H new ATOM 0 HG22 THR A 51 2.282 4.227 6.968 1.00 30.42 H new ATOM 0 HG23 THR A 51 3.865 3.423 6.834 1.00 30.42 H new ATOM 855 N GLY A 52 1.983 6.635 5.669 1.00 74.03 N ATOM 856 CA GLY A 52 0.846 7.493 5.393 1.00 72.43 C ATOM 857 C GLY A 52 -0.371 6.713 4.936 1.00 73.40 C ATOM 858 O GLY A 52 -0.253 5.577 4.475 1.00 54.14 O ATOM 0 H GLY A 52 1.864 5.662 5.388 1.00 74.03 H new ATOM 0 HA2 GLY A 52 0.595 8.059 6.290 1.00 72.43 H new ATOM 0 HA3 GLY A 52 1.119 8.217 4.625 1.00 72.43 H new ATOM 862 N PHE A 53 -1.545 7.323 5.064 1.00 13.14 N ATOM 863 CA PHE A 53 -2.790 6.677 4.664 1.00 0.24 C ATOM 864 C PHE A 53 -3.070 6.908 3.182 1.00 12.42 C ATOM 865 O PHE A 53 -2.868 8.007 2.665 1.00 44.42 O ATOM 866 CB PHE A 53 -3.956 7.204 5.504 1.00 4.42 C ATOM 867 CG PHE A 53 -4.240 6.373 6.723 1.00 42.31 C ATOM 868 CD1 PHE A 53 -4.755 5.093 6.600 1.00 32.25 C ATOM 869 CD2 PHE A 53 -3.990 6.872 7.991 1.00 34.13 C ATOM 870 CE1 PHE A 53 -5.018 4.327 7.720 1.00 64.41 C ATOM 871 CE2 PHE A 53 -4.251 6.111 9.115 1.00 12.52 C ATOM 872 CZ PHE A 53 -4.765 4.836 8.978 1.00 11.14 C ATOM 0 H PHE A 53 -1.660 8.264 5.441 1.00 13.14 H new ATOM 0 HA PHE A 53 -2.685 5.605 4.833 1.00 0.24 H new ATOM 0 HB2 PHE A 53 -3.738 8.226 5.814 1.00 4.42 H new ATOM 0 HB3 PHE A 53 -4.852 7.243 4.884 1.00 4.42 H new ATOM 0 HD1 PHE A 53 -4.953 4.689 5.618 1.00 32.25 H new ATOM 0 HD2 PHE A 53 -3.586 7.867 8.103 1.00 34.13 H new ATOM 0 HE1 PHE A 53 -5.421 3.331 7.611 1.00 64.41 H new ATOM 0 HE2 PHE A 53 -4.054 6.512 10.098 1.00 12.52 H new ATOM 0 HZ PHE A 53 -4.969 4.238 9.854 1.00 11.14 H new ATOM 882 N VAL A 54 -3.538 5.864 2.505 1.00 52.44 N ATOM 883 CA VAL A 54 -3.846 5.953 1.083 1.00 22.33 C ATOM 884 C VAL A 54 -5.003 5.030 0.713 1.00 10.32 C ATOM 885 O VAL A 54 -5.216 3.985 1.327 1.00 13.34 O ATOM 886 CB VAL A 54 -2.622 5.595 0.219 1.00 4.02 C ATOM 887 CG1 VAL A 54 -1.411 6.411 0.644 1.00 31.11 C ATOM 888 CG2 VAL A 54 -2.328 4.106 0.304 1.00 3.45 C ATOM 0 H VAL A 54 -3.712 4.948 2.918 1.00 52.44 H new ATOM 0 HA VAL A 54 -4.131 6.986 0.885 1.00 22.33 H new ATOM 0 HB VAL A 54 -2.848 5.839 -0.819 1.00 4.02 H new ATOM 0 HG11 VAL A 54 -0.556 6.144 0.022 1.00 31.11 H new ATOM 0 HG12 VAL A 54 -1.628 7.473 0.526 1.00 31.11 H new ATOM 0 HG13 VAL A 54 -1.180 6.202 1.688 1.00 31.11 H new ATOM 0 HG21 VAL A 54 -1.460 3.871 -0.312 1.00 3.45 H new ATOM 0 HG22 VAL A 54 -2.122 3.834 1.339 1.00 3.45 H new ATOM 0 HG23 VAL A 54 -3.191 3.544 -0.054 1.00 3.45 H new ATOM 898 N PRO A 55 -5.768 5.424 -0.315 1.00 24.20 N ATOM 899 CA PRO A 55 -6.916 4.645 -0.791 1.00 61.04 C ATOM 900 C PRO A 55 -6.493 3.349 -1.474 1.00 33.44 C ATOM 901 O PRO A 55 -5.505 3.315 -2.206 1.00 0.14 O ATOM 902 CB PRO A 55 -7.589 5.585 -1.796 1.00 4.42 C ATOM 903 CG PRO A 55 -6.496 6.482 -2.266 1.00 22.33 C ATOM 904 CD PRO A 55 -5.572 6.658 -1.094 1.00 30.02 C ATOM 0 HA PRO A 55 -7.567 4.336 0.027 1.00 61.04 H new ATOM 0 HB2 PRO A 55 -8.029 5.030 -2.624 1.00 4.42 H new ATOM 0 HB3 PRO A 55 -8.394 6.153 -1.329 1.00 4.42 H new ATOM 0 HG2 PRO A 55 -5.970 6.045 -3.115 1.00 22.33 H new ATOM 0 HG3 PRO A 55 -6.894 7.441 -2.597 1.00 22.33 H new ATOM 0 HD2 PRO A 55 -4.536 6.771 -1.413 1.00 30.02 H new ATOM 0 HD3 PRO A 55 -5.825 7.544 -0.513 1.00 30.02 H new ATOM 912 N SER A 56 -7.250 2.283 -1.229 1.00 52.15 N ATOM 913 CA SER A 56 -6.952 0.983 -1.818 1.00 23.21 C ATOM 914 C SER A 56 -7.268 0.978 -3.310 1.00 43.11 C ATOM 915 O SER A 56 -6.946 0.027 -4.021 1.00 5.04 O ATOM 916 CB SER A 56 -7.751 -0.114 -1.112 1.00 4.31 C ATOM 917 OG SER A 56 -9.112 -0.088 -1.506 1.00 5.14 O ATOM 0 H SER A 56 -8.073 2.295 -0.627 1.00 52.15 H new ATOM 0 HA SER A 56 -5.887 0.788 -1.689 1.00 23.21 H new ATOM 0 HB2 SER A 56 -7.321 -1.088 -1.344 1.00 4.31 H new ATOM 0 HB3 SER A 56 -7.679 0.017 -0.032 1.00 4.31 H new ATOM 0 HG SER A 56 -9.601 -0.800 -1.042 1.00 5.14 H new ATOM 923 N ASN A 57 -7.901 2.049 -3.779 1.00 2.35 N ATOM 924 CA ASN A 57 -8.261 2.167 -5.187 1.00 72.33 C ATOM 925 C ASN A 57 -7.035 2.482 -6.038 1.00 4.40 C ATOM 926 O ASN A 57 -7.095 2.452 -7.268 1.00 2.55 O ATOM 927 CB ASN A 57 -9.318 3.258 -5.373 1.00 65.32 C ATOM 928 CG ASN A 57 -9.712 3.440 -6.827 1.00 31.01 C ATOM 929 OD1 ASN A 57 -10.168 2.501 -7.480 1.00 3.01 O ATOM 930 ND2 ASN A 57 -9.537 4.652 -7.340 1.00 64.21 N ATOM 0 H ASN A 57 -8.175 2.846 -3.205 1.00 2.35 H new ATOM 0 HA ASN A 57 -8.671 1.211 -5.513 1.00 72.33 H new ATOM 0 HB2 ASN A 57 -10.203 3.006 -4.788 1.00 65.32 H new ATOM 0 HB3 ASN A 57 -8.936 4.201 -4.982 1.00 65.32 H new ATOM 0 HD21 ASN A 57 -9.784 4.835 -8.313 1.00 64.21 H new ATOM 0 HD22 ASN A 57 -9.156 5.401 -6.761 1.00 64.21 H new ATOM 937 N TYR A 58 -5.924 2.783 -5.376 1.00 12.04 N ATOM 938 CA TYR A 58 -4.683 3.104 -6.070 1.00 63.24 C ATOM 939 C TYR A 58 -3.674 1.968 -5.939 1.00 12.03 C ATOM 940 O TYR A 58 -2.875 1.723 -6.842 1.00 3.00 O ATOM 941 CB TYR A 58 -4.084 4.399 -5.518 1.00 74.34 C ATOM 942 CG TYR A 58 -4.760 5.648 -6.037 1.00 71.25 C ATOM 943 CD1 TYR A 58 -6.039 5.997 -5.618 1.00 2.34 C ATOM 944 CD2 TYR A 58 -4.120 6.481 -6.948 1.00 33.23 C ATOM 945 CE1 TYR A 58 -6.659 7.136 -6.090 1.00 33.23 C ATOM 946 CE2 TYR A 58 -4.733 7.623 -7.424 1.00 73.23 C ATOM 947 CZ TYR A 58 -6.003 7.947 -6.993 1.00 13.43 C ATOM 948 OH TYR A 58 -6.618 9.083 -7.466 1.00 53.44 O ATOM 0 H TYR A 58 -5.857 2.811 -4.359 1.00 12.04 H new ATOM 0 HA TYR A 58 -4.914 3.240 -7.127 1.00 63.24 H new ATOM 0 HB2 TYR A 58 -4.150 4.385 -4.430 1.00 74.34 H new ATOM 0 HB3 TYR A 58 -3.025 4.437 -5.772 1.00 74.34 H new ATOM 0 HD1 TYR A 58 -6.556 5.366 -4.911 1.00 2.34 H new ATOM 0 HD2 TYR A 58 -3.126 6.230 -7.289 1.00 33.23 H new ATOM 0 HE1 TYR A 58 -7.653 7.391 -5.754 1.00 33.23 H new ATOM 0 HE2 TYR A 58 -4.221 8.260 -8.130 1.00 73.23 H new ATOM 0 HH TYR A 58 -6.020 9.542 -8.092 1.00 53.44 H new ATOM 958 N VAL A 59 -3.717 1.276 -4.804 1.00 74.21 N ATOM 959 CA VAL A 59 -2.809 0.164 -4.552 1.00 31.00 C ATOM 960 C VAL A 59 -3.551 -1.168 -4.574 1.00 51.22 C ATOM 961 O VAL A 59 -4.755 -1.214 -4.824 1.00 74.13 O ATOM 962 CB VAL A 59 -2.095 0.318 -3.196 1.00 30.14 C ATOM 963 CG1 VAL A 59 -1.665 1.762 -2.980 1.00 23.42 C ATOM 964 CG2 VAL A 59 -2.995 -0.154 -2.064 1.00 54.11 C ATOM 0 H VAL A 59 -4.371 1.467 -4.045 1.00 74.21 H new ATOM 0 HA VAL A 59 -2.066 0.176 -5.349 1.00 31.00 H new ATOM 0 HB VAL A 59 -1.201 -0.305 -3.203 1.00 30.14 H new ATOM 0 HG11 VAL A 59 -1.162 1.852 -2.017 1.00 23.42 H new ATOM 0 HG12 VAL A 59 -0.982 2.061 -3.775 1.00 23.42 H new ATOM 0 HG13 VAL A 59 -2.542 2.409 -2.993 1.00 23.42 H new ATOM 0 HG21 VAL A 59 -2.475 -0.038 -1.113 1.00 54.11 H new ATOM 0 HG22 VAL A 59 -3.908 0.441 -2.053 1.00 54.11 H new ATOM 0 HG23 VAL A 59 -3.248 -1.204 -2.214 1.00 54.11 H new ATOM 974 N GLU A 60 -2.824 -2.249 -4.311 1.00 64.22 N ATOM 975 CA GLU A 60 -3.414 -3.583 -4.302 1.00 75.33 C ATOM 976 C GLU A 60 -2.495 -4.580 -3.603 1.00 51.13 C ATOM 977 O GLU A 60 -1.282 -4.573 -3.812 1.00 3.13 O ATOM 978 CB GLU A 60 -3.699 -4.048 -5.731 1.00 22.45 C ATOM 979 CG GLU A 60 -4.984 -4.849 -5.866 1.00 71.22 C ATOM 980 CD GLU A 60 -6.082 -4.074 -6.568 1.00 34.12 C ATOM 981 OE1 GLU A 60 -6.253 -2.875 -6.259 1.00 5.15 O ATOM 982 OE2 GLU A 60 -6.772 -4.665 -7.425 1.00 34.53 O ATOM 0 H GLU A 60 -1.826 -2.228 -4.101 1.00 64.22 H new ATOM 0 HA GLU A 60 -4.353 -3.534 -3.750 1.00 75.33 H new ATOM 0 HB2 GLU A 60 -3.754 -3.177 -6.383 1.00 22.45 H new ATOM 0 HB3 GLU A 60 -2.864 -4.655 -6.080 1.00 22.45 H new ATOM 0 HG2 GLU A 60 -4.780 -5.766 -6.420 1.00 71.22 H new ATOM 0 HG3 GLU A 60 -5.329 -5.145 -4.875 1.00 71.22 H new ATOM 990 N ARG A 61 -3.082 -5.435 -2.772 1.00 4.13 N ATOM 991 CA ARG A 61 -2.316 -6.437 -2.041 1.00 63.42 C ATOM 992 C ARG A 61 -1.447 -7.257 -2.991 1.00 34.52 C ATOM 993 O ARG A 61 -1.845 -7.547 -4.119 1.00 0.40 O ATOM 994 CB ARG A 61 -3.256 -7.363 -1.266 1.00 42.12 C ATOM 995 CG ARG A 61 -4.202 -8.153 -2.155 1.00 74.32 C ATOM 996 CD ARG A 61 -5.061 -9.110 -1.342 1.00 4.45 C ATOM 997 NE ARG A 61 -6.304 -8.488 -0.898 1.00 23.32 N ATOM 998 CZ ARG A 61 -7.375 -9.177 -0.516 1.00 72.22 C ATOM 999 NH1 ARG A 61 -7.353 -10.502 -0.525 1.00 11.34 N ATOM 1000 NH2 ARG A 61 -8.470 -8.538 -0.125 1.00 24.25 N ATOM 0 H ARG A 61 -4.085 -5.454 -2.588 1.00 4.13 H new ATOM 0 HA ARG A 61 -1.665 -5.918 -1.337 1.00 63.42 H new ATOM 0 HB2 ARG A 61 -2.661 -8.059 -0.675 1.00 42.12 H new ATOM 0 HB3 ARG A 61 -3.841 -6.768 -0.565 1.00 42.12 H new ATOM 0 HG2 ARG A 61 -4.843 -7.466 -2.707 1.00 74.32 H new ATOM 0 HG3 ARG A 61 -3.627 -8.714 -2.892 1.00 74.32 H new ATOM 0 HD2 ARG A 61 -5.291 -9.990 -1.943 1.00 4.45 H new ATOM 0 HD3 ARG A 61 -4.498 -9.454 -0.474 1.00 4.45 H new ATOM 0 HE ARG A 61 -6.354 -7.469 -0.880 1.00 23.32 H new ATOM 0 HH11 ARG A 61 -6.513 -10.996 -0.826 1.00 11.34 H new ATOM 0 HH12 ARG A 61 -8.176 -11.028 -0.231 1.00 11.34 H new ATOM 0 HH21 ARG A 61 -8.490 -7.518 -0.118 1.00 24.25 H new ATOM 0 HH22 ARG A 61 -9.292 -9.067 0.168 1.00 24.25 H new