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 Set 1.1: A 46 ASN : amide:sc= -0.333 K(o=-0.3,f=-6.3!) USER MOD Set 1.2: A 47 SER OG : rot -50:sc= 0.032 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 156:sc= -1.13 USER MOD Single : A 19 GLN : amide:sc= -0.479 X(o=-0.48,f=-0.15) USER MOD Single : A 20 GLN : amide:sc= -0.0142 K(o=-0.014,f=-1.4!) USER MOD Single : A 22 GLN : amide:sc= -1.71 K(o=-1.7,f=-0.47) 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= -0.2 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 172:sc= 0 (180deg=-0.14) USER MOD Single : A 49 ASN : amide:sc= -1.96! C(o=-2!,f=-2!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.0525 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0518 K(o=-0.052,f=-0.96) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N VAL A 8 1.656 -7.283 5.152 1.00 74.13 N ATOM 93 CA VAL A 8 1.053 -7.247 3.825 1.00 51.42 C ATOM 94 C VAL A 8 1.734 -6.207 2.940 1.00 33.43 C ATOM 95 O VAL A 8 2.167 -5.159 3.417 1.00 31.40 O ATOM 96 CB VAL A 8 -0.453 -6.935 3.900 1.00 51.10 C ATOM 97 CG1 VAL A 8 -1.034 -6.767 2.504 1.00 62.31 C ATOM 98 CG2 VAL A 8 -1.186 -8.028 4.663 1.00 44.34 C ATOM 0 HA VAL A 8 1.189 -8.237 3.389 1.00 51.42 H new ATOM 0 HB VAL A 8 -0.585 -5.996 4.438 1.00 51.10 H new ATOM 0 HG11 VAL A 8 -2.099 -6.547 2.577 1.00 62.31 H new ATOM 0 HG12 VAL A 8 -0.528 -5.946 1.996 1.00 62.31 H new ATOM 0 HG13 VAL A 8 -0.892 -7.687 1.938 1.00 62.31 H new ATOM 0 HG21 VAL A 8 -2.249 -7.791 4.706 1.00 44.34 H new ATOM 0 HG22 VAL A 8 -1.047 -8.982 4.155 1.00 44.34 H new ATOM 0 HG23 VAL A 8 -0.788 -8.095 5.675 1.00 44.34 H new ATOM 108 N VAL A 9 1.822 -6.505 1.648 1.00 52.01 N ATOM 109 CA VAL A 9 2.448 -5.596 0.695 1.00 60.31 C ATOM 110 C VAL A 9 1.541 -5.347 -0.504 1.00 3.15 C ATOM 111 O VAL A 9 0.810 -6.238 -0.939 1.00 42.54 O ATOM 112 CB VAL A 9 3.798 -6.145 0.199 1.00 41.21 C ATOM 113 CG1 VAL A 9 4.951 -5.425 0.881 1.00 74.24 C ATOM 114 CG2 VAL A 9 3.882 -7.645 0.435 1.00 53.21 C ATOM 0 H VAL A 9 1.468 -7.369 1.237 1.00 52.01 H new ATOM 0 HA VAL A 9 2.618 -4.656 1.219 1.00 60.31 H new ATOM 0 HB VAL A 9 3.872 -5.964 -0.873 1.00 41.21 H new ATOM 0 HG11 VAL A 9 5.897 -5.827 0.518 1.00 74.24 H new ATOM 0 HG12 VAL A 9 4.899 -4.360 0.656 1.00 74.24 H new ATOM 0 HG13 VAL A 9 4.885 -5.572 1.959 1.00 74.24 H new ATOM 0 HG21 VAL A 9 4.843 -8.016 0.078 1.00 53.21 H new ATOM 0 HG22 VAL A 9 3.786 -7.852 1.501 1.00 53.21 H new ATOM 0 HG23 VAL A 9 3.077 -8.144 -0.105 1.00 53.21 H new ATOM 124 N VAL A 10 1.591 -4.130 -1.037 1.00 34.03 N ATOM 125 CA VAL A 10 0.775 -3.764 -2.187 1.00 63.12 C ATOM 126 C VAL A 10 1.604 -3.036 -3.240 1.00 11.21 C ATOM 127 O VAL A 10 2.616 -2.409 -2.924 1.00 64.32 O ATOM 128 CB VAL A 10 -0.410 -2.871 -1.774 1.00 51.25 C ATOM 129 CG1 VAL A 10 -1.039 -3.379 -0.487 1.00 52.41 C ATOM 130 CG2 VAL A 10 0.041 -1.425 -1.622 1.00 45.31 C ATOM 0 H VAL A 10 2.189 -3.381 -0.689 1.00 34.03 H new ATOM 0 HA VAL A 10 0.390 -4.692 -2.610 1.00 63.12 H new ATOM 0 HB VAL A 10 -1.165 -2.913 -2.559 1.00 51.25 H new ATOM 0 HG11 VAL A 10 -1.874 -2.735 -0.211 1.00 52.41 H new ATOM 0 HG12 VAL A 10 -1.399 -4.397 -0.635 1.00 52.41 H new ATOM 0 HG13 VAL A 10 -0.295 -3.370 0.310 1.00 52.41 H new ATOM 0 HG21 VAL A 10 -0.809 -0.808 -1.330 1.00 45.31 H new ATOM 0 HG22 VAL A 10 0.814 -1.364 -0.856 1.00 45.31 H new ATOM 0 HG23 VAL A 10 0.441 -1.067 -2.571 1.00 45.31 H new ATOM 140 N VAL A 11 1.169 -3.122 -4.493 1.00 31.14 N ATOM 141 CA VAL A 11 1.869 -2.471 -5.593 1.00 11.32 C ATOM 142 C VAL A 11 0.978 -1.443 -6.280 1.00 34.42 C ATOM 143 O VAL A 11 -0.023 -1.792 -6.903 1.00 21.11 O ATOM 144 CB VAL A 11 2.351 -3.495 -6.637 1.00 4.54 C ATOM 145 CG1 VAL A 11 1.176 -4.285 -7.192 1.00 71.33 C ATOM 146 CG2 VAL A 11 3.112 -2.798 -7.754 1.00 44.22 C ATOM 0 H VAL A 11 0.334 -3.637 -4.771 1.00 31.14 H new ATOM 0 HA VAL A 11 2.735 -1.968 -5.162 1.00 11.32 H new ATOM 0 HB VAL A 11 3.029 -4.195 -6.149 1.00 4.54 H new ATOM 0 HG11 VAL A 11 1.536 -5.004 -7.928 1.00 71.33 H new ATOM 0 HG12 VAL A 11 0.678 -4.816 -6.380 1.00 71.33 H new ATOM 0 HG13 VAL A 11 0.470 -3.603 -7.666 1.00 71.33 H new ATOM 0 HG21 VAL A 11 3.445 -3.537 -8.483 1.00 44.22 H new ATOM 0 HG22 VAL A 11 2.459 -2.075 -8.243 1.00 44.22 H new ATOM 0 HG23 VAL A 11 3.978 -2.282 -7.338 1.00 44.22 H new ATOM 156 N ALA A 12 1.349 -0.172 -6.160 1.00 41.10 N ATOM 157 CA ALA A 12 0.585 0.908 -6.771 1.00 65.24 C ATOM 158 C ALA A 12 0.587 0.790 -8.293 1.00 12.22 C ATOM 159 O ALA A 12 1.640 0.641 -8.912 1.00 52.15 O ATOM 160 CB ALA A 12 1.143 2.257 -6.344 1.00 64.45 C ATOM 0 H ALA A 12 2.174 0.134 -5.645 1.00 41.10 H new ATOM 0 HA ALA A 12 -0.447 0.829 -6.428 1.00 65.24 H new ATOM 0 HB1 ALA A 12 0.562 3.054 -6.808 1.00 64.45 H new ATOM 0 HB2 ALA A 12 1.083 2.349 -5.260 1.00 64.45 H new ATOM 0 HB3 ALA A 12 2.184 2.336 -6.658 1.00 64.45 H new ATOM 166 N LYS A 13 -0.598 0.855 -8.888 1.00 70.41 N ATOM 167 CA LYS A 13 -0.734 0.756 -10.337 1.00 11.23 C ATOM 168 C LYS A 13 -0.733 2.139 -10.979 1.00 21.52 C ATOM 169 O LYS A 13 -0.400 2.289 -12.154 1.00 3.53 O ATOM 170 CB LYS A 13 -2.022 0.014 -10.699 1.00 31.25 C ATOM 171 CG LYS A 13 -3.268 0.614 -10.070 1.00 24.03 C ATOM 172 CD LYS A 13 -4.506 -0.206 -10.393 1.00 13.44 C ATOM 173 CE LYS A 13 -4.504 -0.671 -11.841 1.00 2.11 C ATOM 174 NZ LYS A 13 -5.721 -1.463 -12.170 1.00 64.24 N ATOM 0 H LYS A 13 -1.480 0.976 -8.389 1.00 70.41 H new ATOM 0 HA LYS A 13 0.120 0.197 -10.720 1.00 11.23 H new ATOM 0 HB2 LYS A 13 -2.138 0.012 -11.783 1.00 31.25 H new ATOM 0 HB3 LYS A 13 -1.932 -1.026 -10.386 1.00 31.25 H new ATOM 0 HG2 LYS A 13 -3.140 0.671 -8.989 1.00 24.03 H new ATOM 0 HG3 LYS A 13 -3.403 1.634 -10.429 1.00 24.03 H new ATOM 0 HD2 LYS A 13 -4.553 -1.071 -9.732 1.00 13.44 H new ATOM 0 HD3 LYS A 13 -5.398 0.390 -10.202 1.00 13.44 H new ATOM 0 HE2 LYS A 13 -4.445 0.195 -12.501 1.00 2.11 H new ATOM 0 HE3 LYS A 13 -3.616 -1.275 -12.027 1.00 2.11 H new ATOM 0 HZ1 LYS A 13 -5.682 -1.762 -13.165 1.00 64.24 H new ATOM 0 HZ2 LYS A 13 -5.765 -2.303 -11.558 1.00 64.24 H new ATOM 0 HZ3 LYS A 13 -6.567 -0.879 -12.017 1.00 64.24 H new ATOM 188 N PHE A 14 -1.109 3.148 -10.200 1.00 72.42 N ATOM 189 CA PHE A 14 -1.151 4.521 -10.693 1.00 25.23 C ATOM 190 C PHE A 14 -0.383 5.456 -9.765 1.00 30.44 C ATOM 191 O PHE A 14 0.239 5.016 -8.798 1.00 73.20 O ATOM 192 CB PHE A 14 -2.601 4.992 -10.827 1.00 30.34 C ATOM 193 CG PHE A 14 -3.425 4.142 -11.752 1.00 34.41 C ATOM 194 CD1 PHE A 14 -2.973 3.842 -13.026 1.00 13.34 C ATOM 195 CD2 PHE A 14 -4.654 3.644 -11.346 1.00 41.41 C ATOM 196 CE1 PHE A 14 -3.728 3.060 -13.879 1.00 11.33 C ATOM 197 CE2 PHE A 14 -5.413 2.861 -12.195 1.00 53.21 C ATOM 198 CZ PHE A 14 -4.950 2.570 -13.463 1.00 23.40 C ATOM 0 H PHE A 14 -1.389 3.041 -9.225 1.00 72.42 H new ATOM 0 HA PHE A 14 -0.677 4.544 -11.674 1.00 25.23 H new ATOM 0 HB2 PHE A 14 -3.065 4.997 -9.841 1.00 30.34 H new ATOM 0 HB3 PHE A 14 -2.609 6.020 -11.188 1.00 30.34 H new ATOM 0 HD1 PHE A 14 -2.019 4.224 -13.357 1.00 13.34 H new ATOM 0 HD2 PHE A 14 -5.022 3.870 -10.356 1.00 41.41 H new ATOM 0 HE1 PHE A 14 -3.363 2.832 -14.870 1.00 11.33 H new ATOM 0 HE2 PHE A 14 -6.368 2.477 -11.867 1.00 53.21 H new ATOM 0 HZ PHE A 14 -5.543 1.960 -14.128 1.00 23.40 H new ATOM 208 N ASP A 15 -0.433 6.749 -10.065 1.00 21.15 N ATOM 209 CA ASP A 15 0.257 7.749 -9.258 1.00 11.25 C ATOM 210 C ASP A 15 -0.736 8.564 -8.437 1.00 21.13 C ATOM 211 O ASP A 15 -1.830 8.884 -8.905 1.00 54.42 O ATOM 212 CB ASP A 15 1.082 8.676 -10.151 1.00 24.41 C ATOM 213 CG ASP A 15 0.224 9.693 -10.879 1.00 24.13 C ATOM 214 OD1 ASP A 15 -0.635 9.276 -11.685 1.00 33.34 O ATOM 215 OD2 ASP A 15 0.411 10.904 -10.644 1.00 31.43 O ATOM 0 H ASP A 15 -0.944 7.130 -10.861 1.00 21.15 H new ATOM 0 HA ASP A 15 0.926 7.228 -8.573 1.00 11.25 H new ATOM 0 HB2 ASP A 15 1.822 9.197 -9.544 1.00 24.41 H new ATOM 0 HB3 ASP A 15 1.631 8.080 -10.880 1.00 24.41 H new ATOM 221 N TYR A 16 -0.351 8.896 -7.210 1.00 13.44 N ATOM 222 CA TYR A 16 -1.208 9.671 -6.321 1.00 62.52 C ATOM 223 C TYR A 16 -0.385 10.631 -5.469 1.00 3.12 C ATOM 224 O TYR A 16 0.762 10.347 -5.126 1.00 4.10 O ATOM 225 CB TYR A 16 -2.020 8.738 -5.421 1.00 55.12 C ATOM 226 CG TYR A 16 -2.463 9.382 -4.126 1.00 2.04 C ATOM 227 CD1 TYR A 16 -3.627 10.138 -4.066 1.00 55.24 C ATOM 228 CD2 TYR A 16 -1.717 9.234 -2.963 1.00 24.13 C ATOM 229 CE1 TYR A 16 -4.035 10.728 -2.886 1.00 53.44 C ATOM 230 CE2 TYR A 16 -2.119 9.819 -1.778 1.00 12.41 C ATOM 231 CZ TYR A 16 -3.277 10.566 -1.745 1.00 34.44 C ATOM 232 OH TYR A 16 -3.680 11.152 -0.566 1.00 23.14 O ATOM 0 H TYR A 16 0.551 8.640 -6.808 1.00 13.44 H new ATOM 0 HA TYR A 16 -1.891 10.257 -6.936 1.00 62.52 H new ATOM 0 HB2 TYR A 16 -2.899 8.395 -5.966 1.00 55.12 H new ATOM 0 HB3 TYR A 16 -1.422 7.856 -5.193 1.00 55.12 H new ATOM 0 HD1 TYR A 16 -4.223 10.266 -4.957 1.00 55.24 H new ATOM 0 HD2 TYR A 16 -0.808 8.652 -2.986 1.00 24.13 H new ATOM 0 HE1 TYR A 16 -4.942 11.313 -2.857 1.00 53.44 H new ATOM 0 HE2 TYR A 16 -1.529 9.692 -0.882 1.00 12.41 H new ATOM 0 HH TYR A 16 -3.296 10.662 0.191 1.00 23.14 H new ATOM 242 N VAL A 17 -0.980 11.770 -5.129 1.00 1.11 N ATOM 243 CA VAL A 17 -0.304 12.773 -4.316 1.00 31.43 C ATOM 244 C VAL A 17 -0.962 12.904 -2.947 1.00 14.14 C ATOM 245 O VAL A 17 -2.065 13.435 -2.826 1.00 34.32 O ATOM 246 CB VAL A 17 -0.303 14.149 -5.006 1.00 63.15 C ATOM 247 CG1 VAL A 17 0.386 15.185 -4.132 1.00 41.43 C ATOM 248 CG2 VAL A 17 0.365 14.060 -6.370 1.00 40.22 C ATOM 0 H VAL A 17 -1.930 12.021 -5.404 1.00 1.11 H new ATOM 0 HA VAL A 17 0.726 12.437 -4.192 1.00 31.43 H new ATOM 0 HB VAL A 17 -1.336 14.463 -5.153 1.00 63.15 H new ATOM 0 HG11 VAL A 17 0.377 16.151 -4.637 1.00 41.43 H new ATOM 0 HG12 VAL A 17 -0.141 15.267 -3.181 1.00 41.43 H new ATOM 0 HG13 VAL A 17 1.417 14.880 -3.951 1.00 41.43 H new ATOM 0 HG21 VAL A 17 0.357 15.042 -6.844 1.00 40.22 H new ATOM 0 HG22 VAL A 17 1.395 13.724 -6.250 1.00 40.22 H new ATOM 0 HG23 VAL A 17 -0.178 13.351 -6.995 1.00 40.22 H new ATOM 258 N ALA A 18 -0.276 12.417 -1.918 1.00 21.14 N ATOM 259 CA ALA A 18 -0.793 12.482 -0.556 1.00 42.24 C ATOM 260 C ALA A 18 -1.505 13.807 -0.302 1.00 14.53 C ATOM 261 O ALA A 18 -0.879 14.792 0.087 1.00 20.33 O ATOM 262 CB ALA A 18 0.335 12.286 0.447 1.00 64.53 C ATOM 0 H ALA A 18 0.639 11.973 -2.001 1.00 21.14 H new ATOM 0 HA ALA A 18 -1.519 11.679 -0.431 1.00 42.24 H new ATOM 0 HB1 ALA A 18 -0.065 12.337 1.459 1.00 64.53 H new ATOM 0 HB2 ALA A 18 0.798 11.312 0.288 1.00 64.53 H new ATOM 0 HB3 ALA A 18 1.082 13.069 0.312 1.00 64.53 H new ATOM 268 N GLN A 19 -2.815 13.821 -0.524 1.00 71.24 N ATOM 269 CA GLN A 19 -3.610 15.026 -0.321 1.00 33.31 C ATOM 270 C GLN A 19 -3.165 15.767 0.935 1.00 54.43 C ATOM 271 O GLN A 19 -2.637 16.876 0.858 1.00 61.35 O ATOM 272 CB GLN A 19 -5.096 14.670 -0.217 1.00 52.55 C ATOM 273 CG GLN A 19 -5.910 15.105 -1.424 1.00 15.05 C ATOM 274 CD GLN A 19 -5.590 14.297 -2.666 1.00 53.41 C ATOM 275 OE1 GLN A 19 -6.278 13.328 -2.985 1.00 1.42 O ATOM 276 NE2 GLN A 19 -4.539 14.694 -3.375 1.00 31.13 N ATOM 0 H GLN A 19 -3.348 13.012 -0.844 1.00 71.24 H new ATOM 0 HA GLN A 19 -3.458 15.680 -1.180 1.00 33.31 H new ATOM 0 HB2 GLN A 19 -5.195 13.592 -0.091 1.00 52.55 H new ATOM 0 HB3 GLN A 19 -5.511 15.135 0.678 1.00 52.55 H new ATOM 0 HG2 GLN A 19 -6.971 15.008 -1.196 1.00 15.05 H new ATOM 0 HG3 GLN A 19 -5.722 16.160 -1.623 1.00 15.05 H new ATOM 0 HE21 GLN A 19 -3.997 15.503 -3.073 1.00 31.13 H new ATOM 0 HE22 GLN A 19 -4.275 14.189 -4.221 1.00 31.13 H new ATOM 285 N GLN A 20 -3.379 15.146 2.091 1.00 30.22 N ATOM 286 CA GLN A 20 -2.999 15.749 3.364 1.00 63.20 C ATOM 287 C GLN A 20 -1.547 15.434 3.702 1.00 2.31 C ATOM 288 O GLN A 20 -0.997 14.430 3.248 1.00 75.15 O ATOM 289 CB GLN A 20 -3.916 15.250 4.481 1.00 34.15 C ATOM 290 CG GLN A 20 -4.051 16.227 5.639 1.00 22.13 C ATOM 291 CD GLN A 20 -4.722 15.608 6.849 1.00 60.31 C ATOM 292 OE1 GLN A 20 -4.883 14.389 6.930 1.00 61.44 O ATOM 293 NE2 GLN A 20 -5.118 16.446 7.800 1.00 41.21 N ATOM 0 H GLN A 20 -3.813 14.227 2.172 1.00 30.22 H new ATOM 0 HA GLN A 20 -3.105 16.830 3.273 1.00 63.20 H new ATOM 0 HB2 GLN A 20 -4.904 15.051 4.067 1.00 34.15 H new ATOM 0 HB3 GLN A 20 -3.532 14.302 4.859 1.00 34.15 H new ATOM 0 HG2 GLN A 20 -3.062 16.588 5.922 1.00 22.13 H new ATOM 0 HG3 GLN A 20 -4.626 17.094 5.313 1.00 22.13 H new ATOM 0 HE21 GLN A 20 -4.965 17.449 7.692 1.00 41.21 H new ATOM 0 HE22 GLN A 20 -5.575 16.087 8.638 1.00 41.21 H new ATOM 302 N GLU A 21 -0.930 16.298 4.502 1.00 13.14 N ATOM 303 CA GLU A 21 0.460 16.112 4.900 1.00 15.43 C ATOM 304 C GLU A 21 0.634 14.810 5.677 1.00 4.23 C ATOM 305 O GLU A 21 1.745 14.293 5.802 1.00 72.51 O ATOM 306 CB GLU A 21 0.933 17.292 5.751 1.00 0.14 C ATOM 307 CG GLU A 21 0.139 17.474 7.034 1.00 55.51 C ATOM 308 CD GLU A 21 -0.181 18.929 7.319 1.00 14.23 C ATOM 309 OE1 GLU A 21 -1.046 19.494 6.619 1.00 42.22 O ATOM 310 OE2 GLU A 21 0.434 19.502 8.243 1.00 32.51 O ATOM 0 H GLU A 21 -1.371 17.133 4.887 1.00 13.14 H new ATOM 0 HA GLU A 21 1.066 16.060 3.995 1.00 15.43 H new ATOM 0 HB2 GLU A 21 1.984 17.150 6.001 1.00 0.14 H new ATOM 0 HB3 GLU A 21 0.866 18.205 5.160 1.00 0.14 H new ATOM 0 HG2 GLU A 21 -0.790 16.908 6.966 1.00 55.51 H new ATOM 0 HG3 GLU A 21 0.704 17.060 7.869 1.00 55.51 H new ATOM 318 N GLN A 22 -0.471 14.284 6.196 1.00 74.13 N ATOM 319 CA GLN A 22 -0.441 13.044 6.961 1.00 22.31 C ATOM 320 C GLN A 22 -0.360 11.835 6.035 1.00 65.32 C ATOM 321 O GLN A 22 0.292 10.842 6.352 1.00 2.23 O ATOM 322 CB GLN A 22 -1.681 12.937 7.850 1.00 20.40 C ATOM 323 CG GLN A 22 -1.801 11.605 8.572 1.00 65.53 C ATOM 324 CD GLN A 22 -3.192 11.010 8.472 1.00 15.34 C ATOM 325 OE1 GLN A 22 -4.152 11.553 9.020 1.00 11.43 O ATOM 326 NE2 GLN A 22 -3.308 9.889 7.772 1.00 22.33 N ATOM 0 H GLN A 22 -1.398 14.698 6.100 1.00 74.13 H new ATOM 0 HA GLN A 22 0.449 13.058 7.591 1.00 22.31 H new ATOM 0 HB2 GLN A 22 -1.659 13.739 8.587 1.00 20.40 H new ATOM 0 HB3 GLN A 22 -2.570 13.090 7.238 1.00 20.40 H new ATOM 0 HG2 GLN A 22 -1.079 10.903 8.154 1.00 65.53 H new ATOM 0 HG3 GLN A 22 -1.543 11.741 9.622 1.00 65.53 H new ATOM 0 HE21 GLN A 22 -2.486 9.473 7.335 1.00 22.33 H new ATOM 0 HE22 GLN A 22 -4.220 9.443 7.671 1.00 22.33 H new ATOM 335 N GLU A 23 -1.028 11.928 4.888 1.00 41.51 N ATOM 336 CA GLU A 23 -1.030 10.840 3.917 1.00 33.43 C ATOM 337 C GLU A 23 0.362 10.633 3.328 1.00 50.01 C ATOM 338 O GLU A 23 1.267 11.440 3.545 1.00 2.44 O ATOM 339 CB GLU A 23 -2.032 11.130 2.798 1.00 41.05 C ATOM 340 CG GLU A 23 -3.478 11.158 3.266 1.00 5.20 C ATOM 341 CD GLU A 23 -4.367 11.990 2.363 1.00 74.33 C ATOM 342 OE1 GLU A 23 -5.591 12.033 2.612 1.00 3.42 O ATOM 343 OE2 GLU A 23 -3.841 12.598 1.408 1.00 71.41 O ATOM 0 H GLU A 23 -1.573 12.744 4.610 1.00 41.51 H new ATOM 0 HA GLU A 23 -1.326 9.926 4.433 1.00 33.43 H new ATOM 0 HB2 GLU A 23 -1.788 12.090 2.343 1.00 41.05 H new ATOM 0 HB3 GLU A 23 -1.925 10.373 2.021 1.00 41.05 H new ATOM 0 HG2 GLU A 23 -3.862 10.139 3.309 1.00 5.20 H new ATOM 0 HG3 GLU A 23 -3.520 11.557 4.279 1.00 5.20 H new ATOM 351 N LEU A 24 0.526 9.546 2.581 1.00 13.21 N ATOM 352 CA LEU A 24 1.807 9.231 1.961 1.00 5.42 C ATOM 353 C LEU A 24 1.719 9.342 0.442 1.00 60.15 C ATOM 354 O LEU A 24 0.648 9.177 -0.141 1.00 44.40 O ATOM 355 CB LEU A 24 2.255 7.822 2.354 1.00 2.05 C ATOM 356 CG LEU A 24 3.621 7.716 3.032 1.00 14.14 C ATOM 357 CD1 LEU A 24 3.935 6.268 3.379 1.00 72.55 C ATOM 358 CD2 LEU A 24 4.706 8.300 2.141 1.00 71.32 C ATOM 0 H LEU A 24 -0.213 8.869 2.391 1.00 13.21 H new ATOM 0 HA LEU A 24 2.542 9.952 2.319 1.00 5.42 H new ATOM 0 HB2 LEU A 24 1.506 7.398 3.023 1.00 2.05 H new ATOM 0 HB3 LEU A 24 2.268 7.203 1.457 1.00 2.05 H new ATOM 0 HG LEU A 24 3.591 8.291 3.957 1.00 14.14 H new ATOM 0 HD11 LEU A 24 4.911 6.213 3.861 1.00 72.55 H new ATOM 0 HD12 LEU A 24 3.173 5.883 4.057 1.00 72.55 H new ATOM 0 HD13 LEU A 24 3.946 5.670 2.468 1.00 72.55 H new ATOM 0 HD21 LEU A 24 5.671 8.216 2.640 1.00 71.32 H new ATOM 0 HD22 LEU A 24 4.736 7.753 1.198 1.00 71.32 H new ATOM 0 HD23 LEU A 24 4.490 9.350 1.945 1.00 71.32 H new ATOM 370 N ASP A 25 2.852 9.624 -0.192 1.00 1.35 N ATOM 371 CA ASP A 25 2.904 9.754 -1.644 1.00 12.44 C ATOM 372 C ASP A 25 3.252 8.421 -2.297 1.00 51.21 C ATOM 373 O ASP A 25 4.118 7.690 -1.816 1.00 35.15 O ATOM 374 CB ASP A 25 3.928 10.816 -2.045 1.00 53.13 C ATOM 375 CG ASP A 25 5.342 10.270 -2.087 1.00 55.21 C ATOM 376 OD1 ASP A 25 5.916 10.192 -3.194 1.00 33.14 O ATOM 377 OD2 ASP A 25 5.876 9.923 -1.013 1.00 74.04 O ATOM 0 H ASP A 25 3.747 9.767 0.276 1.00 1.35 H new ATOM 0 HA ASP A 25 1.918 10.061 -1.992 1.00 12.44 H new ATOM 0 HB2 ASP A 25 3.667 11.217 -3.025 1.00 53.13 H new ATOM 0 HB3 ASP A 25 3.883 11.645 -1.339 1.00 53.13 H new ATOM 383 N ILE A 26 2.572 8.111 -3.396 1.00 41.53 N ATOM 384 CA ILE A 26 2.811 6.865 -4.115 1.00 61.23 C ATOM 385 C ILE A 26 3.312 7.135 -5.530 1.00 63.25 C ATOM 386 O ILE A 26 3.443 8.287 -5.946 1.00 62.51 O ATOM 387 CB ILE A 26 1.535 6.005 -4.190 1.00 52.42 C ATOM 388 CG1 ILE A 26 0.715 6.377 -5.427 1.00 54.13 C ATOM 389 CG2 ILE A 26 0.707 6.177 -2.926 1.00 75.45 C ATOM 390 CD1 ILE A 26 -0.606 5.645 -5.518 1.00 41.11 C ATOM 0 H ILE A 26 1.852 8.705 -3.808 1.00 41.53 H new ATOM 0 HA ILE A 26 3.574 6.321 -3.559 1.00 61.23 H new ATOM 0 HB ILE A 26 1.824 4.957 -4.272 1.00 52.42 H new ATOM 0 HG12 ILE A 26 0.527 7.451 -5.419 1.00 54.13 H new ATOM 0 HG13 ILE A 26 1.302 6.163 -6.320 1.00 54.13 H new ATOM 0 HG21 ILE A 26 -0.191 5.563 -2.993 1.00 75.45 H new ATOM 0 HG22 ILE A 26 1.294 5.867 -2.061 1.00 75.45 H new ATOM 0 HG23 ILE A 26 0.424 7.224 -2.816 1.00 75.45 H new ATOM 0 HD11 ILE A 26 -1.134 5.958 -6.419 1.00 41.11 H new ATOM 0 HD12 ILE A 26 -0.425 4.571 -5.558 1.00 41.11 H new ATOM 0 HD13 ILE A 26 -1.212 5.878 -4.643 1.00 41.11 H new ATOM 402 N LYS A 27 3.590 6.065 -6.267 1.00 44.14 N ATOM 403 CA LYS A 27 4.074 6.185 -7.638 1.00 3.32 C ATOM 404 C LYS A 27 3.678 4.964 -8.462 1.00 45.20 C ATOM 405 O LYS A 27 3.697 3.836 -7.970 1.00 23.15 O ATOM 406 CB LYS A 27 5.596 6.350 -7.650 1.00 63.25 C ATOM 407 CG LYS A 27 6.213 6.196 -9.029 1.00 63.24 C ATOM 408 CD LYS A 27 5.893 7.387 -9.919 1.00 3.43 C ATOM 409 CE LYS A 27 6.463 8.677 -9.349 1.00 24.43 C ATOM 410 NZ LYS A 27 6.658 9.711 -10.403 1.00 21.54 N ATOM 0 H LYS A 27 3.489 5.105 -5.938 1.00 44.14 H new ATOM 0 HA LYS A 27 3.615 7.067 -8.084 1.00 3.32 H new ATOM 0 HB2 LYS A 27 5.850 7.334 -7.255 1.00 63.25 H new ATOM 0 HB3 LYS A 27 6.038 5.614 -6.979 1.00 63.25 H new ATOM 0 HG2 LYS A 27 7.294 6.090 -8.935 1.00 63.24 H new ATOM 0 HG3 LYS A 27 5.843 5.283 -9.495 1.00 63.24 H new ATOM 0 HD2 LYS A 27 6.300 7.217 -10.916 1.00 3.43 H new ATOM 0 HD3 LYS A 27 4.813 7.482 -10.027 1.00 3.43 H new ATOM 0 HE2 LYS A 27 5.792 9.063 -8.582 1.00 24.43 H new ATOM 0 HE3 LYS A 27 7.416 8.469 -8.863 1.00 24.43 H new ATOM 0 HZ1 LYS A 27 7.048 10.575 -9.974 1.00 21.54 H new ATOM 0 HZ2 LYS A 27 7.318 9.353 -11.122 1.00 21.54 H new ATOM 0 HZ3 LYS A 27 5.744 9.928 -10.849 1.00 21.54 H new ATOM 424 N LYS A 28 3.321 5.197 -9.721 1.00 22.20 N ATOM 425 CA LYS A 28 2.923 4.117 -10.616 1.00 71.32 C ATOM 426 C LYS A 28 3.985 3.024 -10.655 1.00 4.11 C ATOM 427 O LYS A 28 5.148 3.286 -10.959 1.00 1.51 O ATOM 428 CB LYS A 28 2.681 4.659 -12.027 1.00 32.14 C ATOM 429 CG LYS A 28 2.436 3.574 -13.061 1.00 45.24 C ATOM 430 CD LYS A 28 1.457 4.033 -14.129 1.00 30.23 C ATOM 431 CE LYS A 28 2.033 3.859 -15.525 1.00 70.14 C ATOM 432 NZ LYS A 28 0.968 3.843 -16.567 1.00 5.25 N ATOM 0 H LYS A 28 3.299 6.125 -10.144 1.00 22.20 H new ATOM 0 HA LYS A 28 1.997 3.686 -10.235 1.00 71.32 H new ATOM 0 HB2 LYS A 28 1.823 5.331 -12.007 1.00 32.14 H new ATOM 0 HB3 LYS A 28 3.543 5.252 -12.332 1.00 32.14 H new ATOM 0 HG2 LYS A 28 3.381 3.295 -13.528 1.00 45.24 H new ATOM 0 HG3 LYS A 28 2.048 2.682 -12.569 1.00 45.24 H new ATOM 0 HD2 LYS A 28 0.531 3.465 -14.043 1.00 30.23 H new ATOM 0 HD3 LYS A 28 1.205 5.081 -13.966 1.00 30.23 H new ATOM 0 HE2 LYS A 28 2.732 4.669 -15.733 1.00 70.14 H new ATOM 0 HE3 LYS A 28 2.600 2.929 -15.571 1.00 70.14 H new ATOM 0 HZ1 LYS A 28 1.401 3.723 -17.505 1.00 5.25 H new ATOM 0 HZ2 LYS A 28 0.315 3.055 -16.384 1.00 5.25 H new ATOM 0 HZ3 LYS A 28 0.443 4.741 -16.541 1.00 5.25 H new ATOM 446 N ASN A 29 3.577 1.797 -10.349 1.00 12.33 N ATOM 447 CA ASN A 29 4.494 0.663 -10.351 1.00 40.01 C ATOM 448 C ASN A 29 5.416 0.707 -9.135 1.00 33.33 C ATOM 449 O ASN A 29 6.594 0.362 -9.224 1.00 32.54 O ATOM 450 CB ASN A 29 5.326 0.655 -11.634 1.00 41.43 C ATOM 451 CG ASN A 29 5.212 -0.655 -12.390 1.00 42.44 C ATOM 452 OD1 ASN A 29 6.033 -1.557 -12.217 1.00 65.23 O ATOM 453 ND2 ASN A 29 4.191 -0.765 -13.232 1.00 13.11 N ATOM 0 H ASN A 29 2.617 1.562 -10.096 1.00 12.33 H new ATOM 0 HA ASN A 29 3.902 -0.251 -10.304 1.00 40.01 H new ATOM 0 HB2 ASN A 29 5.003 1.472 -12.278 1.00 41.43 H new ATOM 0 HB3 ASN A 29 6.372 0.839 -11.387 1.00 41.43 H new ATOM 0 HD21 ASN A 29 4.062 -1.623 -13.768 1.00 13.11 H new ATOM 0 HD22 ASN A 29 3.536 0.009 -13.343 1.00 13.11 H new ATOM 460 N GLU A 30 4.868 1.132 -8.000 1.00 52.34 N ATOM 461 CA GLU A 30 5.641 1.221 -6.767 1.00 4.41 C ATOM 462 C GLU A 30 5.124 0.231 -5.729 1.00 14.44 C ATOM 463 O GLU A 30 3.933 0.208 -5.416 1.00 42.25 O ATOM 464 CB GLU A 30 5.586 2.644 -6.205 1.00 4.03 C ATOM 465 CG GLU A 30 6.679 2.941 -5.192 1.00 24.12 C ATOM 466 CD GLU A 30 7.487 4.173 -5.552 1.00 21.13 C ATOM 467 OE1 GLU A 30 8.131 4.167 -6.622 1.00 62.54 O ATOM 468 OE2 GLU A 30 7.477 5.140 -4.763 1.00 42.23 O ATOM 0 H GLU A 30 3.894 1.419 -7.909 1.00 52.34 H new ATOM 0 HA GLU A 30 6.676 0.970 -6.998 1.00 4.41 H new ATOM 0 HB2 GLU A 30 5.663 3.354 -7.028 1.00 4.03 H new ATOM 0 HB3 GLU A 30 4.615 2.803 -5.736 1.00 4.03 H new ATOM 0 HG2 GLU A 30 6.230 3.080 -4.208 1.00 24.12 H new ATOM 0 HG3 GLU A 30 7.346 2.082 -5.120 1.00 24.12 H new ATOM 476 N ARG A 31 6.027 -0.586 -5.197 1.00 32.13 N ATOM 477 CA ARG A 31 5.662 -1.580 -4.194 1.00 21.05 C ATOM 478 C ARG A 31 5.833 -1.020 -2.785 1.00 61.43 C ATOM 479 O ARG A 31 6.948 -0.723 -2.355 1.00 35.04 O ATOM 480 CB ARG A 31 6.514 -2.840 -4.359 1.00 64.34 C ATOM 481 CG ARG A 31 6.448 -3.441 -5.754 1.00 51.14 C ATOM 482 CD ARG A 31 5.461 -4.595 -5.818 1.00 34.35 C ATOM 483 NE ARG A 31 6.105 -5.880 -5.557 1.00 22.22 N ATOM 484 CZ ARG A 31 7.021 -6.419 -6.354 1.00 55.33 C ATOM 485 NH1 ARG A 31 7.401 -5.785 -7.455 1.00 34.41 N ATOM 486 NH2 ARG A 31 7.561 -7.591 -6.049 1.00 2.33 N ATOM 0 H ARG A 31 7.017 -0.579 -5.444 1.00 32.13 H new ATOM 0 HA ARG A 31 4.613 -1.837 -4.340 1.00 21.05 H new ATOM 0 HB2 ARG A 31 7.551 -2.600 -4.124 1.00 64.34 H new ATOM 0 HB3 ARG A 31 6.188 -3.587 -3.635 1.00 64.34 H new ATOM 0 HG2 ARG A 31 6.157 -2.672 -6.469 1.00 51.14 H new ATOM 0 HG3 ARG A 31 7.438 -3.791 -6.048 1.00 51.14 H new ATOM 0 HD2 ARG A 31 4.666 -4.433 -5.090 1.00 34.35 H new ATOM 0 HD3 ARG A 31 4.992 -4.617 -6.802 1.00 34.35 H new ATOM 0 HE ARG A 31 5.837 -6.392 -4.716 1.00 22.22 H new ATOM 0 HH11 ARG A 31 6.990 -4.882 -7.691 1.00 34.41 H new ATOM 0 HH12 ARG A 31 8.104 -6.200 -8.066 1.00 34.41 H new ATOM 0 HH21 ARG A 31 7.273 -8.080 -5.201 1.00 2.33 H new ATOM 0 HH22 ARG A 31 8.264 -8.004 -6.662 1.00 2.33 H new ATOM 500 N LEU A 32 4.721 -0.876 -2.073 1.00 33.24 N ATOM 501 CA LEU A 32 4.747 -0.350 -0.712 1.00 12.14 C ATOM 502 C LEU A 32 4.450 -1.450 0.303 1.00 50.13 C ATOM 503 O LEU A 32 3.947 -2.515 -0.052 1.00 65.11 O ATOM 504 CB LEU A 32 3.731 0.784 -0.564 1.00 13.24 C ATOM 505 CG LEU A 32 4.047 2.071 -1.326 1.00 62.41 C ATOM 506 CD1 LEU A 32 5.344 2.686 -0.824 1.00 14.20 C ATOM 507 CD2 LEU A 32 4.127 1.799 -2.822 1.00 35.43 C ATOM 0 H LEU A 32 3.790 -1.116 -2.415 1.00 33.24 H new ATOM 0 HA LEU A 32 5.747 0.038 -0.517 1.00 12.14 H new ATOM 0 HB2 LEU A 32 2.758 0.419 -0.894 1.00 13.24 H new ATOM 0 HB3 LEU A 32 3.638 1.026 0.495 1.00 13.24 H new ATOM 0 HG LEU A 32 3.240 2.782 -1.148 1.00 62.41 H new ATOM 0 HD11 LEU A 32 5.551 3.601 -1.379 1.00 14.20 H new ATOM 0 HD12 LEU A 32 5.250 2.918 0.237 1.00 14.20 H new ATOM 0 HD13 LEU A 32 6.162 1.980 -0.970 1.00 14.20 H new ATOM 0 HD21 LEU A 32 4.353 2.726 -3.349 1.00 35.43 H new ATOM 0 HD22 LEU A 32 4.913 1.070 -3.018 1.00 35.43 H new ATOM 0 HD23 LEU A 32 3.172 1.406 -3.172 1.00 35.43 H new ATOM 519 N TRP A 33 4.763 -1.183 1.564 1.00 14.24 N ATOM 520 CA TRP A 33 4.528 -2.149 2.632 1.00 23.23 C ATOM 521 C TRP A 33 3.293 -1.774 3.443 1.00 4.22 C ATOM 522 O TRP A 33 3.284 -0.765 4.149 1.00 63.52 O ATOM 523 CB TRP A 33 5.749 -2.235 3.548 1.00 14.41 C ATOM 524 CG TRP A 33 7.006 -2.620 2.830 1.00 1.15 C ATOM 525 CD1 TRP A 33 7.504 -3.882 2.669 1.00 43.24 C ATOM 526 CD2 TRP A 33 7.925 -1.738 2.177 1.00 22.13 C ATOM 527 NE1 TRP A 33 8.677 -3.837 1.955 1.00 65.04 N ATOM 528 CE2 TRP A 33 8.957 -2.533 1.640 1.00 61.22 C ATOM 529 CE3 TRP A 33 7.975 -0.354 1.991 1.00 52.34 C ATOM 530 CZ2 TRP A 33 10.025 -1.988 0.933 1.00 63.44 C ATOM 531 CZ3 TRP A 33 9.037 0.185 1.289 1.00 45.05 C ATOM 532 CH2 TRP A 33 10.049 -0.631 0.766 1.00 53.15 C ATOM 0 H TRP A 33 5.181 -0.305 1.874 1.00 14.24 H new ATOM 0 HA TRP A 33 4.357 -3.124 2.175 1.00 23.23 H new ATOM 0 HB2 TRP A 33 5.898 -1.271 4.034 1.00 14.41 H new ATOM 0 HB3 TRP A 33 5.552 -2.962 4.336 1.00 14.41 H new ATOM 0 HD1 TRP A 33 7.043 -4.783 3.047 1.00 43.24 H new ATOM 0 HE1 TRP A 33 9.247 -4.644 1.701 1.00 65.04 H new ATOM 0 HE3 TRP A 33 7.198 0.283 2.388 1.00 52.34 H new ATOM 0 HZ2 TRP A 33 10.807 -2.615 0.531 1.00 63.44 H new ATOM 0 HZ3 TRP A 33 9.088 1.254 1.141 1.00 45.05 H new ATOM 0 HH2 TRP A 33 10.864 -0.179 0.220 1.00 53.15 H new ATOM 543 N LEU A 34 2.251 -2.594 3.339 1.00 52.54 N ATOM 544 CA LEU A 34 1.011 -2.348 4.065 1.00 20.52 C ATOM 545 C LEU A 34 1.178 -2.651 5.550 1.00 54.43 C ATOM 546 O LEU A 34 1.684 -3.709 5.926 1.00 41.42 O ATOM 547 CB LEU A 34 -0.120 -3.199 3.483 1.00 50.31 C ATOM 548 CG LEU A 34 -1.467 -2.496 3.306 1.00 1.23 C ATOM 549 CD1 LEU A 34 -2.463 -3.417 2.617 1.00 12.30 C ATOM 550 CD2 LEU A 34 -2.007 -2.034 4.651 1.00 34.23 C ATOM 0 H LEU A 34 2.242 -3.433 2.759 1.00 52.54 H new ATOM 0 HA LEU A 34 0.759 -1.293 3.956 1.00 20.52 H new ATOM 0 HB2 LEU A 34 0.200 -3.578 2.512 1.00 50.31 H new ATOM 0 HB3 LEU A 34 -0.267 -4.064 4.130 1.00 50.31 H new ATOM 0 HG LEU A 34 -1.318 -1.619 2.676 1.00 1.23 H new ATOM 0 HD11 LEU A 34 -3.415 -2.900 2.500 1.00 12.30 H new ATOM 0 HD12 LEU A 34 -2.080 -3.699 1.636 1.00 12.30 H new ATOM 0 HD13 LEU A 34 -2.608 -4.313 3.221 1.00 12.30 H new ATOM 0 HD21 LEU A 34 -2.966 -1.536 4.507 1.00 34.23 H new ATOM 0 HD22 LEU A 34 -2.141 -2.896 5.305 1.00 34.23 H new ATOM 0 HD23 LEU A 34 -1.302 -1.339 5.107 1.00 34.23 H new ATOM 562 N LEU A 35 0.747 -1.717 6.391 1.00 51.32 N ATOM 563 CA LEU A 35 0.848 -1.884 7.837 1.00 1.14 C ATOM 564 C LEU A 35 -0.531 -2.081 8.459 1.00 14.40 C ATOM 565 O LEU A 35 -0.710 -2.918 9.344 1.00 30.23 O ATOM 566 CB LEU A 35 1.535 -0.671 8.464 1.00 52.01 C ATOM 567 CG LEU A 35 2.959 -0.383 7.985 1.00 3.14 C ATOM 568 CD1 LEU A 35 3.458 0.935 8.555 1.00 42.13 C ATOM 569 CD2 LEU A 35 3.892 -1.521 8.373 1.00 50.15 C ATOM 0 H LEU A 35 0.324 -0.837 6.097 1.00 51.32 H new ATOM 0 HA LEU A 35 1.446 -2.774 8.035 1.00 1.14 H new ATOM 0 HB2 LEU A 35 0.923 0.209 8.269 1.00 52.01 H new ATOM 0 HB3 LEU A 35 1.558 -0.810 9.545 1.00 52.01 H new ATOM 0 HG LEU A 35 2.947 -0.303 6.898 1.00 3.14 H new ATOM 0 HD11 LEU A 35 4.472 1.123 8.203 1.00 42.13 H new ATOM 0 HD12 LEU A 35 2.805 1.744 8.227 1.00 42.13 H new ATOM 0 HD13 LEU A 35 3.455 0.885 9.644 1.00 42.13 H new ATOM 0 HD21 LEU A 35 4.901 -1.299 8.024 1.00 50.15 H new ATOM 0 HD22 LEU A 35 3.899 -1.632 9.457 1.00 50.15 H new ATOM 0 HD23 LEU A 35 3.545 -2.448 7.916 1.00 50.15 H new ATOM 581 N ASP A 36 -1.501 -1.304 7.991 1.00 24.31 N ATOM 582 CA ASP A 36 -2.866 -1.394 8.498 1.00 0.13 C ATOM 583 C ASP A 36 -3.878 -1.174 7.378 1.00 13.34 C ATOM 584 O ASP A 36 -4.005 -0.069 6.852 1.00 50.14 O ATOM 585 CB ASP A 36 -3.087 -0.370 9.611 1.00 15.20 C ATOM 586 CG ASP A 36 -3.285 -1.020 10.967 1.00 42.11 C ATOM 587 OD1 ASP A 36 -2.881 -2.192 11.127 1.00 52.12 O ATOM 588 OD2 ASP A 36 -3.842 -0.359 11.867 1.00 63.22 O ATOM 0 H ASP A 36 -1.368 -0.604 7.261 1.00 24.31 H new ATOM 0 HA ASP A 36 -3.012 -2.396 8.902 1.00 0.13 H new ATOM 0 HB2 ASP A 36 -2.231 0.303 9.656 1.00 15.20 H new ATOM 0 HB3 ASP A 36 -3.959 0.239 9.372 1.00 15.20 H new ATOM 594 N ASP A 37 -4.595 -2.234 7.020 1.00 51.04 N ATOM 595 CA ASP A 37 -5.597 -2.156 5.962 1.00 3.44 C ATOM 596 C ASP A 37 -6.986 -2.475 6.506 1.00 54.24 C ATOM 597 O ASP A 37 -7.777 -3.156 5.853 1.00 74.40 O ATOM 598 CB ASP A 37 -5.247 -3.119 4.827 1.00 40.41 C ATOM 599 CG ASP A 37 -4.896 -4.505 5.331 1.00 21.42 C ATOM 600 OD1 ASP A 37 -5.559 -4.977 6.279 1.00 41.11 O ATOM 601 OD2 ASP A 37 -3.961 -5.119 4.777 1.00 22.22 O ATOM 0 H ASP A 37 -4.502 -3.156 7.446 1.00 51.04 H new ATOM 0 HA ASP A 37 -5.603 -1.137 5.575 1.00 3.44 H new ATOM 0 HB2 ASP A 37 -6.091 -3.188 4.140 1.00 40.41 H new ATOM 0 HB3 ASP A 37 -4.407 -2.718 4.260 1.00 40.41 H new ATOM 607 N SER A 38 -7.276 -1.978 7.704 1.00 12.35 N ATOM 608 CA SER A 38 -8.567 -2.215 8.338 1.00 32.30 C ATOM 609 C SER A 38 -9.456 -0.979 8.238 1.00 61.14 C ATOM 610 O SER A 38 -10.639 -1.074 7.913 1.00 22.11 O ATOM 611 CB SER A 38 -8.377 -2.602 9.806 1.00 42.00 C ATOM 612 OG SER A 38 -8.386 -1.458 10.641 1.00 10.41 O ATOM 0 H SER A 38 -6.634 -1.408 8.255 1.00 12.35 H new ATOM 0 HA SER A 38 -9.055 -3.037 7.814 1.00 32.30 H new ATOM 0 HB2 SER A 38 -9.170 -3.285 10.111 1.00 42.00 H new ATOM 0 HB3 SER A 38 -7.434 -3.136 9.925 1.00 42.00 H new ATOM 0 HG SER A 38 -8.265 -1.733 11.574 1.00 10.41 H new ATOM 618 N LYS A 39 -8.875 0.183 8.521 1.00 71.22 N ATOM 619 CA LYS A 39 -9.611 1.440 8.462 1.00 72.14 C ATOM 620 C LYS A 39 -9.841 1.870 7.017 1.00 23.32 C ATOM 621 O LYS A 39 -9.093 1.484 6.119 1.00 43.14 O ATOM 622 CB LYS A 39 -8.852 2.535 9.215 1.00 12.23 C ATOM 623 CG LYS A 39 -9.243 2.650 10.679 1.00 64.31 C ATOM 624 CD LYS A 39 -10.252 3.764 10.900 1.00 21.42 C ATOM 625 CE LYS A 39 -9.566 5.086 11.204 1.00 33.23 C ATOM 626 NZ LYS A 39 -10.384 6.250 10.763 1.00 34.54 N ATOM 0 H LYS A 39 -7.897 0.280 8.793 1.00 71.22 H new ATOM 0 HA LYS A 39 -10.581 1.286 8.935 1.00 72.14 H new ATOM 0 HB2 LYS A 39 -7.782 2.336 9.148 1.00 12.23 H new ATOM 0 HB3 LYS A 39 -9.030 3.492 8.724 1.00 12.23 H new ATOM 0 HG2 LYS A 39 -9.664 1.704 11.020 1.00 64.31 H new ATOM 0 HG3 LYS A 39 -8.354 2.839 11.280 1.00 64.31 H new ATOM 0 HD2 LYS A 39 -10.876 3.872 10.013 1.00 21.42 H new ATOM 0 HD3 LYS A 39 -10.914 3.498 11.724 1.00 21.42 H new ATOM 0 HE2 LYS A 39 -9.378 5.159 12.275 1.00 33.23 H new ATOM 0 HE3 LYS A 39 -8.596 5.115 10.707 1.00 33.23 H new ATOM 0 HZ1 LYS A 39 -9.882 7.132 10.988 1.00 34.54 H new ATOM 0 HZ2 LYS A 39 -10.543 6.194 9.737 1.00 34.54 H new ATOM 0 HZ3 LYS A 39 -11.300 6.238 11.256 1.00 34.54 H new ATOM 640 N SER A 40 -10.880 2.670 6.800 1.00 73.30 N ATOM 641 CA SER A 40 -11.209 3.150 5.462 1.00 34.34 C ATOM 642 C SER A 40 -9.945 3.381 4.642 1.00 44.32 C ATOM 643 O SER A 40 -9.803 2.851 3.539 1.00 54.20 O ATOM 644 CB SER A 40 -12.019 4.445 5.548 1.00 31.42 C ATOM 645 OG SER A 40 -12.559 4.792 4.284 1.00 34.40 O ATOM 0 H SER A 40 -11.508 3.000 7.533 1.00 73.30 H new ATOM 0 HA SER A 40 -11.808 2.387 4.965 1.00 34.34 H new ATOM 0 HB2 SER A 40 -12.825 4.326 6.272 1.00 31.42 H new ATOM 0 HB3 SER A 40 -11.383 5.253 5.910 1.00 31.42 H new ATOM 0 HG SER A 40 -13.074 5.622 4.365 1.00 34.40 H new ATOM 651 N TRP A 41 -9.031 4.175 5.186 1.00 11.30 N ATOM 652 CA TRP A 41 -7.777 4.476 4.504 1.00 51.15 C ATOM 653 C TRP A 41 -6.736 3.397 4.777 1.00 11.41 C ATOM 654 O TRP A 41 -6.452 3.073 5.930 1.00 32.24 O ATOM 655 CB TRP A 41 -7.245 5.840 4.949 1.00 31.54 C ATOM 656 CG TRP A 41 -8.025 6.992 4.393 1.00 63.32 C ATOM 657 CD1 TRP A 41 -9.291 7.370 4.738 1.00 10.34 C ATOM 658 CD2 TRP A 41 -7.590 7.916 3.388 1.00 2.22 C ATOM 659 NE1 TRP A 41 -9.669 8.471 4.010 1.00 54.43 N ATOM 660 CE2 TRP A 41 -8.643 8.827 3.176 1.00 50.42 C ATOM 661 CE3 TRP A 41 -6.412 8.062 2.650 1.00 54.13 C ATOM 662 CZ2 TRP A 41 -8.552 9.867 2.255 1.00 53.44 C ATOM 663 CZ3 TRP A 41 -6.324 9.095 1.736 1.00 54.30 C ATOM 664 CH2 TRP A 41 -7.387 9.987 1.546 1.00 55.04 C ATOM 0 H TRP A 41 -9.134 4.622 6.097 1.00 11.30 H new ATOM 0 HA TRP A 41 -7.973 4.502 3.432 1.00 51.15 H new ATOM 0 HB2 TRP A 41 -7.262 5.891 6.038 1.00 31.54 H new ATOM 0 HB3 TRP A 41 -6.203 5.934 4.642 1.00 31.54 H new ATOM 0 HD1 TRP A 41 -9.905 6.875 5.476 1.00 10.34 H new ATOM 0 HE1 TRP A 41 -10.569 8.947 4.079 1.00 54.43 H new ATOM 0 HE3 TRP A 41 -5.586 7.381 2.791 1.00 54.13 H new ATOM 0 HZ2 TRP A 41 -9.371 10.555 2.105 1.00 53.44 H new ATOM 0 HZ3 TRP A 41 -5.420 9.217 1.158 1.00 54.30 H new ATOM 0 HH2 TRP A 41 -7.286 10.785 0.826 1.00 55.04 H new ATOM 675 N TRP A 42 -6.168 2.845 3.710 1.00 32.14 N ATOM 676 CA TRP A 42 -5.158 1.802 3.837 1.00 3.53 C ATOM 677 C TRP A 42 -3.796 2.400 4.173 1.00 71.32 C ATOM 678 O TRP A 42 -3.156 3.025 3.326 1.00 22.13 O ATOM 679 CB TRP A 42 -5.067 0.992 2.542 1.00 45.50 C ATOM 680 CG TRP A 42 -6.024 -0.159 2.493 1.00 32.35 C ATOM 681 CD1 TRP A 42 -7.226 -0.254 3.135 1.00 71.44 C ATOM 682 CD2 TRP A 42 -5.860 -1.381 1.765 1.00 1.43 C ATOM 683 NE1 TRP A 42 -7.819 -1.459 2.849 1.00 3.42 N ATOM 684 CE2 TRP A 42 -7.000 -2.170 2.010 1.00 30.41 C ATOM 685 CE3 TRP A 42 -4.860 -1.885 0.928 1.00 33.45 C ATOM 686 CZ2 TRP A 42 -7.166 -3.433 1.450 1.00 60.51 C ATOM 687 CZ3 TRP A 42 -5.026 -3.140 0.373 1.00 62.33 C ATOM 688 CH2 TRP A 42 -6.173 -3.902 0.634 1.00 13.02 C ATOM 0 H TRP A 42 -6.390 3.103 2.748 1.00 32.14 H new ATOM 0 HA TRP A 42 -5.455 1.141 4.652 1.00 3.53 H new ATOM 0 HB2 TRP A 42 -5.259 1.651 1.695 1.00 45.50 H new ATOM 0 HB3 TRP A 42 -4.051 0.615 2.428 1.00 45.50 H new ATOM 0 HD1 TRP A 42 -7.648 0.507 3.774 1.00 71.44 H new ATOM 0 HE1 TRP A 42 -8.722 -1.774 3.203 1.00 3.42 H new ATOM 0 HE3 TRP A 42 -3.974 -1.304 0.719 1.00 33.45 H new ATOM 0 HZ2 TRP A 42 -8.048 -4.023 1.652 1.00 60.51 H new ATOM 0 HZ3 TRP A 42 -4.259 -3.540 -0.273 1.00 62.33 H new ATOM 0 HH2 TRP A 42 -6.275 -4.878 0.182 1.00 13.02 H new ATOM 699 N ARG A 43 -3.359 2.206 5.413 1.00 72.14 N ATOM 700 CA ARG A 43 -2.074 2.729 5.861 1.00 44.23 C ATOM 701 C ARG A 43 -0.929 1.843 5.377 1.00 43.32 C ATOM 702 O ARG A 43 -0.916 0.637 5.621 1.00 20.54 O ATOM 703 CB ARG A 43 -2.044 2.830 7.386 1.00 74.14 C ATOM 704 CG ARG A 43 -0.714 3.318 7.938 1.00 52.43 C ATOM 705 CD ARG A 43 -0.724 3.364 9.459 1.00 62.43 C ATOM 706 NE ARG A 43 0.368 4.173 9.989 1.00 53.14 N ATOM 707 CZ ARG A 43 0.693 4.216 11.277 1.00 52.13 C ATOM 708 NH1 ARG A 43 0.013 3.498 12.160 1.00 31.41 N ATOM 709 NH2 ARG A 43 1.701 4.977 11.683 1.00 14.22 N ATOM 0 H ARG A 43 -3.876 1.690 6.125 1.00 72.14 H new ATOM 0 HA ARG A 43 -1.947 3.724 5.435 1.00 44.23 H new ATOM 0 HB2 ARG A 43 -2.834 3.507 7.712 1.00 74.14 H new ATOM 0 HB3 ARG A 43 -2.267 1.851 7.811 1.00 74.14 H new ATOM 0 HG2 ARG A 43 0.086 2.660 7.598 1.00 52.43 H new ATOM 0 HG3 ARG A 43 -0.498 4.311 7.544 1.00 52.43 H new ATOM 0 HD2 ARG A 43 -1.675 3.769 9.803 1.00 62.43 H new ATOM 0 HD3 ARG A 43 -0.648 2.350 9.853 1.00 62.43 H new ATOM 0 HE ARG A 43 0.912 4.736 9.335 1.00 53.14 H new ATOM 0 HH11 ARG A 43 -0.762 2.911 11.851 1.00 31.41 H new ATOM 0 HH12 ARG A 43 0.265 3.533 13.148 1.00 31.41 H new ATOM 0 HH21 ARG A 43 2.227 5.530 11.006 1.00 14.22 H new ATOM 0 HH22 ARG A 43 1.950 5.009 12.672 1.00 14.22 H new ATOM 723 N VAL A 44 0.033 2.451 4.688 1.00 13.34 N ATOM 724 CA VAL A 44 1.183 1.719 4.171 1.00 24.52 C ATOM 725 C VAL A 44 2.481 2.467 4.448 1.00 13.31 C ATOM 726 O VAL A 44 2.467 3.583 4.967 1.00 40.24 O ATOM 727 CB VAL A 44 1.056 1.475 2.655 1.00 50.34 C ATOM 728 CG1 VAL A 44 -0.249 0.762 2.335 1.00 51.35 C ATOM 729 CG2 VAL A 44 1.157 2.789 1.895 1.00 30.40 C ATOM 0 H VAL A 44 0.038 3.449 4.475 1.00 13.34 H new ATOM 0 HA VAL A 44 1.205 0.759 4.686 1.00 24.52 H new ATOM 0 HB VAL A 44 1.878 0.834 2.337 1.00 50.34 H new ATOM 0 HG11 VAL A 44 -0.320 0.599 1.260 1.00 51.35 H new ATOM 0 HG12 VAL A 44 -0.275 -0.198 2.850 1.00 51.35 H new ATOM 0 HG13 VAL A 44 -1.088 1.374 2.665 1.00 51.35 H new ATOM 0 HG21 VAL A 44 1.065 2.599 0.826 1.00 30.40 H new ATOM 0 HG22 VAL A 44 0.357 3.457 2.215 1.00 30.40 H new ATOM 0 HG23 VAL A 44 2.121 3.254 2.099 1.00 30.40 H new ATOM 739 N ARG A 45 3.602 1.844 4.099 1.00 63.14 N ATOM 740 CA ARG A 45 4.910 2.451 4.312 1.00 42.44 C ATOM 741 C ARG A 45 5.637 2.655 2.985 1.00 45.30 C ATOM 742 O ARG A 45 5.311 2.019 1.984 1.00 44.40 O ATOM 743 CB ARG A 45 5.757 1.578 5.239 1.00 34.11 C ATOM 744 CG ARG A 45 6.711 2.371 6.118 1.00 1.24 C ATOM 745 CD ARG A 45 7.750 1.469 6.768 1.00 63.14 C ATOM 746 NE ARG A 45 8.994 1.430 6.004 1.00 14.14 N ATOM 747 CZ ARG A 45 10.130 0.926 6.475 1.00 33.32 C ATOM 748 NH1 ARG A 45 10.177 0.420 7.700 1.00 63.41 N ATOM 749 NH2 ARG A 45 11.221 0.926 5.720 1.00 53.22 N ATOM 0 H ARG A 45 3.630 0.920 3.668 1.00 63.14 H new ATOM 0 HA ARG A 45 4.759 3.424 4.779 1.00 42.44 H new ATOM 0 HB2 ARG A 45 5.096 0.989 5.874 1.00 34.11 H new ATOM 0 HB3 ARG A 45 6.331 0.874 4.637 1.00 34.11 H new ATOM 0 HG2 ARG A 45 7.212 3.132 5.519 1.00 1.24 H new ATOM 0 HG3 ARG A 45 6.147 2.893 6.891 1.00 1.24 H new ATOM 0 HD2 ARG A 45 7.956 1.822 7.778 1.00 63.14 H new ATOM 0 HD3 ARG A 45 7.348 0.460 6.859 1.00 63.14 H new ATOM 0 HE ARG A 45 8.991 1.810 5.058 1.00 14.14 H new ATOM 0 HH11 ARG A 45 9.340 0.417 8.283 1.00 63.41 H new ATOM 0 HH12 ARG A 45 11.050 0.034 8.059 1.00 63.41 H new ATOM 0 HH21 ARG A 45 11.189 1.313 4.777 1.00 53.22 H new ATOM 0 HH22 ARG A 45 12.092 0.539 6.083 1.00 53.22 H new ATOM 763 N ASN A 46 6.623 3.546 2.986 1.00 13.44 N ATOM 764 CA ASN A 46 7.396 3.834 1.784 1.00 23.44 C ATOM 765 C ASN A 46 8.857 3.436 1.967 1.00 10.43 C ATOM 766 O ASN A 46 9.297 3.144 3.079 1.00 32.42 O ATOM 767 CB ASN A 46 7.301 5.321 1.435 1.00 72.41 C ATOM 768 CG ASN A 46 7.575 5.590 -0.031 1.00 43.31 C ATOM 769 OD1 ASN A 46 8.710 5.465 -0.494 1.00 65.11 O ATOM 770 ND2 ASN A 46 6.537 5.961 -0.771 1.00 73.01 N ATOM 0 H ASN A 46 6.906 4.081 3.807 1.00 13.44 H new ATOM 0 HA ASN A 46 6.978 3.248 0.965 1.00 23.44 H new ATOM 0 HB2 ASN A 46 6.307 5.688 1.689 1.00 72.41 H new ATOM 0 HB3 ASN A 46 8.012 5.880 2.043 1.00 72.41 H new ATOM 0 HD21 ASN A 46 6.662 6.155 -1.764 1.00 73.01 H new ATOM 0 HD22 ASN A 46 5.614 6.052 -0.346 1.00 73.01 H new ATOM 777 N SER A 47 9.605 3.428 0.868 1.00 3.01 N ATOM 778 CA SER A 47 11.016 3.062 0.906 1.00 74.35 C ATOM 779 C SER A 47 11.810 4.050 1.756 1.00 72.21 C ATOM 780 O SER A 47 12.874 3.720 2.279 1.00 74.40 O ATOM 781 CB SER A 47 11.591 3.015 -0.511 1.00 23.11 C ATOM 782 OG SER A 47 11.715 4.317 -1.055 1.00 43.23 O ATOM 0 H SER A 47 9.257 3.671 -0.060 1.00 3.01 H new ATOM 0 HA SER A 47 11.098 2.073 1.357 1.00 74.35 H new ATOM 0 HB2 SER A 47 12.567 2.530 -0.495 1.00 23.11 H new ATOM 0 HB3 SER A 47 10.946 2.411 -1.149 1.00 23.11 H new ATOM 0 HG SER A 47 10.870 4.800 -0.943 1.00 43.23 H new ATOM 788 N MET A 48 11.284 5.264 1.887 1.00 0.40 N ATOM 789 CA MET A 48 11.942 6.301 2.673 1.00 0.24 C ATOM 790 C MET A 48 11.680 6.102 4.163 1.00 4.41 C ATOM 791 O MET A 48 11.981 6.973 4.977 1.00 55.33 O ATOM 792 CB MET A 48 11.457 7.686 2.239 1.00 0.52 C ATOM 793 CG MET A 48 12.102 8.179 0.954 1.00 73.43 C ATOM 794 SD MET A 48 13.349 9.448 1.245 1.00 74.24 S ATOM 795 CE MET A 48 14.753 8.441 1.716 1.00 44.42 C ATOM 0 H MET A 48 10.404 5.553 1.459 1.00 0.40 H new ATOM 0 HA MET A 48 13.015 6.229 2.497 1.00 0.24 H new ATOM 0 HB2 MET A 48 10.376 7.658 2.106 1.00 0.52 H new ATOM 0 HB3 MET A 48 11.662 8.400 3.036 1.00 0.52 H new ATOM 0 HG2 MET A 48 12.560 7.337 0.436 1.00 73.43 H new ATOM 0 HG3 MET A 48 11.331 8.577 0.295 1.00 73.43 H new ATOM 0 HE1 MET A 48 15.642 9.068 1.790 1.00 44.42 H new ATOM 0 HE2 MET A 48 14.557 7.973 2.681 1.00 44.42 H new ATOM 0 HE3 MET A 48 14.916 7.669 0.964 1.00 44.42 H new ATOM 805 N ASN A 49 11.119 4.949 4.511 1.00 1.31 N ATOM 806 CA ASN A 49 10.816 4.636 5.904 1.00 23.20 C ATOM 807 C ASN A 49 9.610 5.432 6.390 1.00 71.14 C ATOM 808 O ASN A 49 9.164 5.275 7.527 1.00 4.42 O ATOM 809 CB ASN A 49 12.028 4.931 6.789 1.00 72.03 C ATOM 810 CG ASN A 49 11.712 5.928 7.887 1.00 2.41 C ATOM 811 OD1 ASN A 49 11.882 5.638 9.072 1.00 75.22 O ATOM 812 ND2 ASN A 49 11.249 7.110 7.497 1.00 13.22 N ATOM 0 H ASN A 49 10.865 4.216 3.849 1.00 1.31 H new ATOM 0 HA ASN A 49 10.577 3.574 5.969 1.00 23.20 H new ATOM 0 HB2 ASN A 49 12.383 4.002 7.236 1.00 72.03 H new ATOM 0 HB3 ASN A 49 12.839 5.318 6.173 1.00 72.03 H new ATOM 0 HD21 ASN A 49 11.018 7.821 8.191 1.00 13.22 H new ATOM 0 HD22 ASN A 49 11.124 7.306 6.504 1.00 13.22 H new ATOM 819 N LYS A 50 9.084 6.290 5.521 1.00 13.21 N ATOM 820 CA LYS A 50 7.928 7.111 5.860 1.00 62.13 C ATOM 821 C LYS A 50 6.639 6.300 5.773 1.00 42.23 C ATOM 822 O LYS A 50 6.552 5.333 5.015 1.00 3.32 O ATOM 823 CB LYS A 50 7.845 8.321 4.927 1.00 41.34 C ATOM 824 CG LYS A 50 9.187 8.986 4.674 1.00 45.14 C ATOM 825 CD LYS A 50 9.212 9.698 3.330 1.00 0.23 C ATOM 826 CE LYS A 50 8.628 11.098 3.431 1.00 74.15 C ATOM 827 NZ LYS A 50 9.579 12.134 2.940 1.00 11.02 N ATOM 0 H LYS A 50 9.441 6.434 4.576 1.00 13.21 H new ATOM 0 HA LYS A 50 8.049 7.458 6.886 1.00 62.13 H new ATOM 0 HB2 LYS A 50 7.419 8.006 3.974 1.00 41.34 H new ATOM 0 HB3 LYS A 50 7.161 9.053 5.355 1.00 41.34 H new ATOM 0 HG2 LYS A 50 9.396 9.701 5.470 1.00 45.14 H new ATOM 0 HG3 LYS A 50 9.977 8.236 4.704 1.00 45.14 H new ATOM 0 HD2 LYS A 50 10.238 9.756 2.967 1.00 0.23 H new ATOM 0 HD3 LYS A 50 8.647 9.119 2.599 1.00 0.23 H new ATOM 0 HE2 LYS A 50 7.705 11.149 2.853 1.00 74.15 H new ATOM 0 HE3 LYS A 50 8.366 11.308 4.468 1.00 74.15 H new ATOM 0 HZ1 LYS A 50 9.143 13.074 3.026 1.00 11.02 H new ATOM 0 HZ2 LYS A 50 10.450 12.103 3.508 1.00 11.02 H new ATOM 0 HZ3 LYS A 50 9.809 11.949 1.943 1.00 11.02 H new ATOM 841 N THR A 51 5.639 6.699 6.551 1.00 75.12 N ATOM 842 CA THR A 51 4.355 6.010 6.561 1.00 13.13 C ATOM 843 C THR A 51 3.200 6.998 6.451 1.00 63.30 C ATOM 844 O THR A 51 3.334 8.169 6.805 1.00 3.42 O ATOM 845 CB THR A 51 4.178 5.172 7.841 1.00 4.21 C ATOM 846 OG1 THR A 51 5.458 4.790 8.358 1.00 62.01 O ATOM 847 CG2 THR A 51 3.346 3.928 7.563 1.00 55.42 C ATOM 0 H THR A 51 5.694 7.497 7.184 1.00 75.12 H new ATOM 0 HA THR A 51 4.345 5.346 5.696 1.00 13.13 H new ATOM 0 HB THR A 51 3.656 5.782 8.578 1.00 4.21 H new ATOM 0 HG1 THR A 51 5.337 4.259 9.173 1.00 62.01 H new ATOM 0 HG21 THR A 51 3.235 3.352 8.482 1.00 55.42 H new ATOM 0 HG22 THR A 51 2.362 4.222 7.198 1.00 55.42 H new ATOM 0 HG23 THR A 51 3.845 3.317 6.810 1.00 55.42 H new ATOM 855 N GLY A 52 2.062 6.518 5.956 1.00 33.15 N ATOM 856 CA GLY A 52 0.898 7.373 5.809 1.00 42.51 C ATOM 857 C GLY A 52 -0.348 6.595 5.439 1.00 73.30 C ATOM 858 O GLY A 52 -0.315 5.369 5.328 1.00 53.02 O ATOM 0 H GLY A 52 1.926 5.553 5.655 1.00 33.15 H new ATOM 0 HA2 GLY A 52 0.724 7.909 6.742 1.00 42.51 H new ATOM 0 HA3 GLY A 52 1.096 8.123 5.043 1.00 42.51 H new ATOM 862 N PHE A 53 -1.454 7.309 5.250 1.00 61.00 N ATOM 863 CA PHE A 53 -2.719 6.677 4.893 1.00 42.32 C ATOM 864 C PHE A 53 -3.060 6.931 3.428 1.00 45.24 C ATOM 865 O PHE A 53 -3.082 8.075 2.973 1.00 62.41 O ATOM 866 CB PHE A 53 -3.845 7.201 5.787 1.00 43.42 C ATOM 867 CG PHE A 53 -4.093 6.349 6.999 1.00 63.12 C ATOM 868 CD1 PHE A 53 -4.760 5.139 6.887 1.00 34.34 C ATOM 869 CD2 PHE A 53 -3.659 6.757 8.250 1.00 33.23 C ATOM 870 CE1 PHE A 53 -4.990 4.353 8.000 1.00 15.52 C ATOM 871 CE2 PHE A 53 -3.886 5.974 9.366 1.00 73.32 C ATOM 872 CZ PHE A 53 -4.553 4.772 9.242 1.00 4.44 C ATOM 0 H PHE A 53 -1.499 8.324 5.338 1.00 61.00 H new ATOM 0 HA PHE A 53 -2.614 5.602 5.043 1.00 42.32 H new ATOM 0 HB2 PHE A 53 -3.602 8.214 6.108 1.00 43.42 H new ATOM 0 HB3 PHE A 53 -4.763 7.264 5.203 1.00 43.42 H new ATOM 0 HD1 PHE A 53 -5.104 4.807 5.919 1.00 34.34 H new ATOM 0 HD2 PHE A 53 -3.138 7.697 8.354 1.00 33.23 H new ATOM 0 HE1 PHE A 53 -5.511 3.412 7.899 1.00 15.52 H new ATOM 0 HE2 PHE A 53 -3.541 6.303 10.335 1.00 73.32 H new ATOM 0 HZ PHE A 53 -4.733 4.160 10.114 1.00 4.44 H new ATOM 882 N VAL A 54 -3.322 5.855 2.692 1.00 65.13 N ATOM 883 CA VAL A 54 -3.661 5.960 1.278 1.00 45.22 C ATOM 884 C VAL A 54 -4.867 5.093 0.936 1.00 30.03 C ATOM 885 O VAL A 54 -5.099 4.043 1.538 1.00 71.15 O ATOM 886 CB VAL A 54 -2.477 5.547 0.384 1.00 51.03 C ATOM 887 CG1 VAL A 54 -1.183 6.164 0.893 1.00 54.41 C ATOM 888 CG2 VAL A 54 -2.363 4.032 0.317 1.00 25.11 C ATOM 0 H VAL A 54 -3.306 4.901 3.052 1.00 65.13 H new ATOM 0 HA VAL A 54 -3.903 7.006 1.088 1.00 45.22 H new ATOM 0 HB VAL A 54 -2.658 5.920 -0.624 1.00 51.03 H new ATOM 0 HG11 VAL A 54 -0.357 5.861 0.249 1.00 54.41 H new ATOM 0 HG12 VAL A 54 -1.270 7.250 0.885 1.00 54.41 H new ATOM 0 HG13 VAL A 54 -0.993 5.823 1.911 1.00 54.41 H new ATOM 0 HG21 VAL A 54 -1.521 3.758 -0.319 1.00 25.11 H new ATOM 0 HG22 VAL A 54 -2.205 3.634 1.319 1.00 25.11 H new ATOM 0 HG23 VAL A 54 -3.281 3.616 -0.098 1.00 25.11 H new ATOM 898 N PRO A 55 -5.656 5.539 -0.053 1.00 3.44 N ATOM 899 CA PRO A 55 -6.852 4.817 -0.499 1.00 4.54 C ATOM 900 C PRO A 55 -6.510 3.519 -1.223 1.00 75.21 C ATOM 901 O PRO A 55 -5.425 3.380 -1.789 1.00 24.53 O ATOM 902 CB PRO A 55 -7.524 5.803 -1.457 1.00 32.43 C ATOM 903 CG PRO A 55 -6.416 6.665 -1.952 1.00 64.04 C ATOM 904 CD PRO A 55 -5.440 6.780 -0.815 1.00 13.10 C ATOM 0 HA PRO A 55 -7.483 4.517 0.338 1.00 4.54 H new ATOM 0 HB2 PRO A 55 -8.018 5.283 -2.278 1.00 32.43 H new ATOM 0 HB3 PRO A 55 -8.287 6.392 -0.948 1.00 32.43 H new ATOM 0 HG2 PRO A 55 -5.942 6.225 -2.830 1.00 64.04 H new ATOM 0 HG3 PRO A 55 -6.787 7.646 -2.248 1.00 64.04 H new ATOM 0 HD2 PRO A 55 -4.413 6.858 -1.173 1.00 13.10 H new ATOM 0 HD3 PRO A 55 -5.634 7.664 -0.207 1.00 13.10 H new ATOM 912 N SER A 56 -7.442 2.572 -1.201 1.00 11.44 N ATOM 913 CA SER A 56 -7.238 1.283 -1.852 1.00 51.55 C ATOM 914 C SER A 56 -7.638 1.349 -3.323 1.00 3.12 C ATOM 915 O SER A 56 -8.163 0.385 -3.877 1.00 65.42 O ATOM 916 CB SER A 56 -8.042 0.194 -1.141 1.00 22.51 C ATOM 917 OG SER A 56 -9.436 0.414 -1.286 1.00 1.54 O ATOM 0 H SER A 56 -8.346 2.673 -0.739 1.00 11.44 H new ATOM 0 HA SER A 56 -6.178 1.037 -1.792 1.00 51.55 H new ATOM 0 HB2 SER A 56 -7.780 -0.782 -1.550 1.00 22.51 H new ATOM 0 HB3 SER A 56 -7.781 0.177 -0.083 1.00 22.51 H new ATOM 0 HG SER A 56 -9.929 -0.296 -0.824 1.00 1.54 H new ATOM 923 N ASN A 57 -7.384 2.494 -3.949 1.00 14.13 N ATOM 924 CA ASN A 57 -7.719 2.688 -5.355 1.00 32.14 C ATOM 925 C ASN A 57 -6.466 2.635 -6.223 1.00 42.22 C ATOM 926 O ASN A 57 -6.489 2.098 -7.332 1.00 0.15 O ATOM 927 CB ASN A 57 -8.433 4.027 -5.551 1.00 24.24 C ATOM 928 CG ASN A 57 -9.614 3.917 -6.497 1.00 55.11 C ATOM 929 OD1 ASN A 57 -9.688 2.999 -7.313 1.00 14.34 O ATOM 930 ND2 ASN A 57 -10.545 4.858 -6.390 1.00 51.44 N ATOM 0 H ASN A 57 -6.947 3.301 -3.504 1.00 14.13 H new ATOM 0 HA ASN A 57 -8.386 1.881 -5.659 1.00 32.14 H new ATOM 0 HB2 ASN A 57 -8.777 4.397 -4.585 1.00 24.24 H new ATOM 0 HB3 ASN A 57 -7.726 4.760 -5.940 1.00 24.24 H new ATOM 0 HD21 ASN A 57 -11.363 4.838 -6.999 1.00 51.44 H new ATOM 0 HD22 ASN A 57 -10.442 5.601 -5.699 1.00 51.44 H new ATOM 937 N TYR A 58 -5.375 3.195 -5.714 1.00 13.54 N ATOM 938 CA TYR A 58 -4.112 3.213 -6.443 1.00 21.14 C ATOM 939 C TYR A 58 -3.126 2.212 -5.851 1.00 20.14 C ATOM 940 O TYR A 58 -1.912 2.406 -5.914 1.00 65.43 O ATOM 941 CB TYR A 58 -3.506 4.617 -6.420 1.00 70.33 C ATOM 942 CG TYR A 58 -4.533 5.721 -6.534 1.00 72.43 C ATOM 943 CD1 TYR A 58 -4.931 6.202 -7.775 1.00 64.21 C ATOM 944 CD2 TYR A 58 -5.106 6.283 -5.400 1.00 71.52 C ATOM 945 CE1 TYR A 58 -5.868 7.211 -7.884 1.00 41.45 C ATOM 946 CE2 TYR A 58 -6.045 7.293 -5.499 1.00 21.14 C ATOM 947 CZ TYR A 58 -6.422 7.753 -6.743 1.00 12.13 C ATOM 948 OH TYR A 58 -7.357 8.757 -6.847 1.00 55.43 O ATOM 0 H TYR A 58 -5.339 3.643 -4.798 1.00 13.54 H new ATOM 0 HA TYR A 58 -4.314 2.928 -7.476 1.00 21.14 H new ATOM 0 HB2 TYR A 58 -2.946 4.747 -5.494 1.00 70.33 H new ATOM 0 HB3 TYR A 58 -2.793 4.709 -7.239 1.00 70.33 H new ATOM 0 HD1 TYR A 58 -4.500 5.779 -8.671 1.00 64.21 H new ATOM 0 HD2 TYR A 58 -4.813 5.925 -4.424 1.00 71.52 H new ATOM 0 HE1 TYR A 58 -6.165 7.573 -8.857 1.00 41.45 H new ATOM 0 HE2 TYR A 58 -6.481 7.719 -4.607 1.00 21.14 H new ATOM 0 HH TYR A 58 -7.648 9.027 -5.951 1.00 55.43 H new ATOM 958 N VAL A 59 -3.657 1.138 -5.275 1.00 31.31 N ATOM 959 CA VAL A 59 -2.825 0.103 -4.672 1.00 52.21 C ATOM 960 C VAL A 59 -3.539 -1.244 -4.669 1.00 63.15 C ATOM 961 O VAL A 59 -4.760 -1.311 -4.804 1.00 54.22 O ATOM 962 CB VAL A 59 -2.435 0.468 -3.227 1.00 32.14 C ATOM 963 CG1 VAL A 59 -1.751 1.826 -3.184 1.00 23.41 C ATOM 964 CG2 VAL A 59 -3.660 0.450 -2.324 1.00 25.15 C ATOM 0 H VAL A 59 -4.660 0.962 -5.213 1.00 31.31 H new ATOM 0 HA VAL A 59 -1.922 0.031 -5.277 1.00 52.21 H new ATOM 0 HB VAL A 59 -1.730 -0.278 -2.860 1.00 32.14 H new ATOM 0 HG11 VAL A 59 -1.483 2.066 -2.155 1.00 23.41 H new ATOM 0 HG12 VAL A 59 -0.850 1.799 -3.797 1.00 23.41 H new ATOM 0 HG13 VAL A 59 -2.429 2.587 -3.569 1.00 23.41 H new ATOM 0 HG21 VAL A 59 -3.366 0.710 -1.307 1.00 25.15 H new ATOM 0 HG22 VAL A 59 -4.390 1.173 -2.687 1.00 25.15 H new ATOM 0 HG23 VAL A 59 -4.102 -0.546 -2.330 1.00 25.15 H new ATOM 974 N GLU A 60 -2.767 -2.316 -4.516 1.00 13.12 N ATOM 975 CA GLU A 60 -3.327 -3.662 -4.496 1.00 42.03 C ATOM 976 C GLU A 60 -2.324 -4.661 -3.924 1.00 74.03 C ATOM 977 O GLU A 60 -1.129 -4.592 -4.215 1.00 62.01 O ATOM 978 CB GLU A 60 -3.738 -4.088 -5.907 1.00 34.41 C ATOM 979 CG GLU A 60 -4.975 -4.969 -5.941 1.00 33.43 C ATOM 980 CD GLU A 60 -6.207 -4.265 -5.406 1.00 62.21 C ATOM 981 OE1 GLU A 60 -6.672 -3.307 -6.058 1.00 60.13 O ATOM 982 OE2 GLU A 60 -6.708 -4.672 -4.337 1.00 53.33 O ATOM 0 H GLU A 60 -1.754 -2.278 -4.404 1.00 13.12 H new ATOM 0 HA GLU A 60 -4.209 -3.651 -3.855 1.00 42.03 H new ATOM 0 HB2 GLU A 60 -3.920 -3.197 -6.508 1.00 34.41 H new ATOM 0 HB3 GLU A 60 -2.909 -4.622 -6.372 1.00 34.41 H new ATOM 0 HG2 GLU A 60 -5.160 -5.289 -6.966 1.00 33.43 H new ATOM 0 HG3 GLU A 60 -4.792 -5.869 -5.354 1.00 33.43 H new ATOM 990 N ARG A 61 -2.818 -5.586 -3.109 1.00 20.01 N ATOM 991 CA ARG A 61 -1.965 -6.596 -2.495 1.00 31.33 C ATOM 992 C ARG A 61 -1.098 -7.285 -3.542 1.00 44.41 C ATOM 993 O ARG A 61 -1.530 -7.511 -4.673 1.00 54.42 O ATOM 994 CB ARG A 61 -2.817 -7.634 -1.760 1.00 33.14 C ATOM 995 CG ARG A 61 -3.590 -7.064 -0.582 1.00 11.10 C ATOM 996 CD ARG A 61 -4.357 -8.148 0.157 1.00 35.32 C ATOM 997 NE ARG A 61 -4.677 -7.756 1.528 1.00 54.52 N ATOM 998 CZ ARG A 61 -5.257 -8.564 2.407 1.00 35.41 C ATOM 999 NH1 ARG A 61 -5.580 -9.802 2.063 1.00 62.42 N ATOM 1000 NH2 ARG A 61 -5.515 -8.134 3.636 1.00 60.33 N ATOM 0 H ARG A 61 -3.804 -5.657 -2.858 1.00 20.01 H new ATOM 0 HA ARG A 61 -1.312 -6.097 -1.779 1.00 31.33 H new ATOM 0 HB2 ARG A 61 -3.520 -8.079 -2.464 1.00 33.14 H new ATOM 0 HB3 ARG A 61 -2.171 -8.437 -1.405 1.00 33.14 H new ATOM 0 HG2 ARG A 61 -2.900 -6.573 0.104 1.00 11.10 H new ATOM 0 HG3 ARG A 61 -4.284 -6.302 -0.936 1.00 11.10 H new ATOM 0 HD2 ARG A 61 -5.279 -8.370 -0.381 1.00 35.32 H new ATOM 0 HD3 ARG A 61 -3.767 -9.064 0.171 1.00 35.32 H new ATOM 0 HE ARG A 61 -4.442 -6.809 1.826 1.00 54.52 H new ATOM 0 HH11 ARG A 61 -5.383 -10.137 1.120 1.00 62.42 H new ATOM 0 HH12 ARG A 61 -6.026 -10.420 2.741 1.00 62.42 H new ATOM 0 HH21 ARG A 61 -5.268 -7.182 3.906 1.00 60.33 H new ATOM 0 HH22 ARG A 61 -5.961 -8.756 4.311 1.00 60.33 H new