USER MOD reduce.3.24.130724 H: found=0, std=0, add=639, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 650 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 43 ASN : amide:sc= -1.25 K(o=-1.3,f=-0.41) USER MOD Set 1.2: A 47 GLN : amide:sc= 0 K(o=-1.3,f=-0.41) USER MOD Single : A 13 LYS NZ :NH3+ -157:sc= -0.173 (180deg=-0.772) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 178:sc= 0.95 (180deg=0.947) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0281) USER MOD Single : A 31 ASN : amide:sc= -1.39 K(o=-1.4,f=-0.37) USER MOD Single : A 32 THR OG1 : rot 62:sc= 0.861 USER MOD Single : A 37 GLN : amide:sc= -3.46! C(o=-3.5!,f=-4.6!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 160:sc= -0.32 (180deg=-0.554) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 77 GLN : amide:sc= -0.457 K(o=-0.46,f=-2.3!) USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 MET CE :methyl -168:sc= 0 (180deg=-0.139) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 THR OG1 : rot 161:sc= 1.89 USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 86 ASN : amide:sc= -0.314 K(o=-0.31,f=-2.5!) USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 10 2.100 20.531 -4.072 1.00 32.10 N ATOM 97 CA ALA A 10 1.400 19.466 -4.780 1.00 13.32 C ATOM 98 C ALA A 10 1.704 18.104 -4.165 1.00 12.44 C ATOM 99 O ALA A 10 0.839 17.230 -4.115 1.00 62.54 O ATOM 100 CB ALA A 10 1.776 19.478 -6.254 1.00 13.13 C ATOM 0 HA ALA A 10 0.329 19.645 -4.687 1.00 13.32 H new ATOM 0 HB1 ALA A 10 1.246 18.678 -6.771 1.00 13.13 H new ATOM 0 HB2 ALA A 10 1.501 20.437 -6.692 1.00 13.13 H new ATOM 0 HB3 ALA A 10 2.851 19.327 -6.357 1.00 13.13 H new ATOM 106 N GLU A 11 2.937 17.932 -3.700 1.00 50.03 N ATOM 107 CA GLU A 11 3.354 16.676 -3.089 1.00 64.24 C ATOM 108 C GLU A 11 2.467 16.328 -1.897 1.00 1.33 C ATOM 109 O GLU A 11 1.703 15.364 -1.939 1.00 33.41 O ATOM 110 CB GLU A 11 4.816 16.759 -2.644 1.00 54.55 C ATOM 111 CG GLU A 11 5.809 16.618 -3.786 1.00 42.24 C ATOM 112 CD GLU A 11 6.058 17.928 -4.508 1.00 32.20 C ATOM 113 OE1 GLU A 11 7.112 18.551 -4.258 1.00 51.42 O ATOM 114 OE2 GLU A 11 5.200 18.330 -5.321 1.00 13.41 O ATOM 0 H GLU A 11 3.664 18.646 -3.735 1.00 50.03 H new ATOM 0 HA GLU A 11 3.253 15.889 -3.836 1.00 64.24 H new ATOM 0 HB2 GLU A 11 4.982 17.714 -2.146 1.00 54.55 H new ATOM 0 HB3 GLU A 11 5.008 15.978 -1.908 1.00 54.55 H new ATOM 0 HG2 GLU A 11 6.753 16.237 -3.397 1.00 42.24 H new ATOM 0 HG3 GLU A 11 5.437 15.881 -4.497 1.00 42.24 H new ATOM 122 N ILE A 12 2.574 17.122 -0.837 1.00 31.33 N ATOM 123 CA ILE A 12 1.782 16.899 0.366 1.00 0.45 C ATOM 124 C ILE A 12 0.318 16.649 0.022 1.00 51.33 C ATOM 125 O ILE A 12 -0.253 15.624 0.395 1.00 35.33 O ATOM 126 CB ILE A 12 1.874 18.097 1.330 1.00 10.12 C ATOM 127 CG1 ILE A 12 3.298 18.235 1.873 1.00 11.52 C ATOM 128 CG2 ILE A 12 0.880 17.936 2.470 1.00 14.20 C ATOM 129 CD1 ILE A 12 3.487 19.433 2.778 1.00 63.31 C ATOM 0 H ILE A 12 3.201 17.925 -0.787 1.00 31.33 H new ATOM 0 HA ILE A 12 2.193 16.016 0.856 1.00 0.45 H new ATOM 0 HB ILE A 12 1.625 19.006 0.782 1.00 10.12 H new ATOM 0 HG12 ILE A 12 3.558 17.330 2.423 1.00 11.52 H new ATOM 0 HG13 ILE A 12 3.992 18.310 1.036 1.00 11.52 H new ATOM 0 HG21 ILE A 12 0.957 18.790 3.143 1.00 14.20 H new ATOM 0 HG22 ILE A 12 -0.131 17.882 2.066 1.00 14.20 H new ATOM 0 HG23 ILE A 12 1.101 17.021 3.019 1.00 14.20 H new ATOM 0 HD11 ILE A 12 4.520 19.467 3.125 1.00 63.31 H new ATOM 0 HD12 ILE A 12 3.259 20.345 2.226 1.00 63.31 H new ATOM 0 HD13 ILE A 12 2.819 19.351 3.635 1.00 63.31 H new ATOM 141 N LYS A 13 -0.285 17.592 -0.694 1.00 30.23 N ATOM 142 CA LYS A 13 -1.682 17.474 -1.093 1.00 44.53 C ATOM 143 C LYS A 13 -2.003 16.051 -1.537 1.00 53.00 C ATOM 144 O LYS A 13 -3.066 15.515 -1.218 1.00 4.13 O ATOM 145 CB LYS A 13 -1.996 18.455 -2.225 1.00 73.14 C ATOM 146 CG LYS A 13 -2.872 19.619 -1.795 1.00 21.31 C ATOM 147 CD LYS A 13 -3.539 20.284 -2.987 1.00 12.34 C ATOM 148 CE LYS A 13 -4.614 21.267 -2.548 1.00 2.33 C ATOM 149 NZ LYS A 13 -5.631 20.622 -1.674 1.00 22.01 N ATOM 0 H LYS A 13 0.173 18.447 -1.010 1.00 30.23 H new ATOM 0 HA LYS A 13 -2.301 17.715 -0.229 1.00 44.53 H new ATOM 0 HB2 LYS A 13 -1.061 18.844 -2.627 1.00 73.14 H new ATOM 0 HB3 LYS A 13 -2.491 17.917 -3.033 1.00 73.14 H new ATOM 0 HG2 LYS A 13 -3.634 19.265 -1.101 1.00 21.31 H new ATOM 0 HG3 LYS A 13 -2.268 20.351 -1.259 1.00 21.31 H new ATOM 0 HD2 LYS A 13 -2.788 20.805 -3.581 1.00 12.34 H new ATOM 0 HD3 LYS A 13 -3.981 19.523 -3.629 1.00 12.34 H new ATOM 0 HE2 LYS A 13 -4.151 22.097 -2.015 1.00 2.33 H new ATOM 0 HE3 LYS A 13 -5.104 21.686 -3.427 1.00 2.33 H new ATOM 0 HZ1 LYS A 13 -6.516 21.167 -1.711 1.00 22.01 H new ATOM 0 HZ2 LYS A 13 -5.808 19.652 -2.004 1.00 22.01 H new ATOM 0 HZ3 LYS A 13 -5.281 20.596 -0.695 1.00 22.01 H new ATOM 163 N ILE A 14 -1.078 15.441 -2.272 1.00 5.52 N ATOM 164 CA ILE A 14 -1.263 14.080 -2.757 1.00 71.43 C ATOM 165 C ILE A 14 -1.162 13.071 -1.616 1.00 2.34 C ATOM 166 O ILE A 14 -1.900 12.087 -1.578 1.00 75.34 O ATOM 167 CB ILE A 14 -0.225 13.720 -3.837 1.00 11.11 C ATOM 168 CG1 ILE A 14 -0.393 14.629 -5.058 1.00 14.23 C ATOM 169 CG2 ILE A 14 -0.359 12.260 -4.235 1.00 71.14 C ATOM 170 CD1 ILE A 14 0.908 14.935 -5.766 1.00 65.45 C ATOM 0 H ILE A 14 -0.193 15.869 -2.544 1.00 5.52 H new ATOM 0 HA ILE A 14 -2.261 14.034 -3.194 1.00 71.43 H new ATOM 0 HB ILE A 14 0.773 13.873 -3.427 1.00 11.11 H new ATOM 0 HG12 ILE A 14 -1.078 14.156 -5.762 1.00 14.23 H new ATOM 0 HG13 ILE A 14 -0.855 15.565 -4.744 1.00 14.23 H new ATOM 0 HG21 ILE A 14 0.381 12.022 -4.999 1.00 71.14 H new ATOM 0 HG22 ILE A 14 -0.196 11.628 -3.362 1.00 71.14 H new ATOM 0 HG23 ILE A 14 -1.359 12.081 -4.630 1.00 71.14 H new ATOM 0 HD11 ILE A 14 0.714 15.583 -6.620 1.00 65.45 H new ATOM 0 HD12 ILE A 14 1.588 15.437 -5.077 1.00 65.45 H new ATOM 0 HD13 ILE A 14 1.362 14.006 -6.111 1.00 65.45 H new ATOM 182 N ILE A 15 -0.245 13.328 -0.688 1.00 52.13 N ATOM 183 CA ILE A 15 -0.050 12.445 0.455 1.00 55.02 C ATOM 184 C ILE A 15 -1.305 12.377 1.318 1.00 55.53 C ATOM 185 O ILE A 15 -1.715 11.300 1.752 1.00 54.54 O ATOM 186 CB ILE A 15 1.134 12.904 1.325 1.00 54.52 C ATOM 187 CG1 ILE A 15 2.455 12.676 0.589 1.00 41.34 C ATOM 188 CG2 ILE A 15 1.129 12.169 2.658 1.00 44.12 C ATOM 189 CD1 ILE A 15 3.592 13.529 1.110 1.00 60.24 C ATOM 0 H ILE A 15 0.373 14.139 -0.706 1.00 52.13 H new ATOM 0 HA ILE A 15 0.166 11.454 0.055 1.00 55.02 H new ATOM 0 HB ILE A 15 1.029 13.971 1.521 1.00 54.52 H new ATOM 0 HG12 ILE A 15 2.732 11.625 0.673 1.00 41.34 H new ATOM 0 HG13 ILE A 15 2.312 12.884 -0.471 1.00 41.34 H new ATOM 0 HG21 ILE A 15 1.972 12.505 3.262 1.00 44.12 H new ATOM 0 HG22 ILE A 15 0.199 12.379 3.186 1.00 44.12 H new ATOM 0 HG23 ILE A 15 1.213 11.096 2.482 1.00 44.12 H new ATOM 0 HD11 ILE A 15 4.497 13.315 0.542 1.00 60.24 H new ATOM 0 HD12 ILE A 15 3.336 14.583 1.001 1.00 60.24 H new ATOM 0 HD13 ILE A 15 3.763 13.304 2.163 1.00 60.24 H new ATOM 201 N ARG A 16 -1.913 13.533 1.561 1.00 12.45 N ATOM 202 CA ARG A 16 -3.123 13.606 2.372 1.00 21.44 C ATOM 203 C ARG A 16 -4.154 12.583 1.903 1.00 13.34 C ATOM 204 O ARG A 16 -4.675 11.804 2.701 1.00 55.51 O ATOM 205 CB ARG A 16 -3.720 15.012 2.311 1.00 2.30 C ATOM 206 CG ARG A 16 -3.354 15.884 3.502 1.00 75.24 C ATOM 207 CD ARG A 16 -3.046 17.310 3.075 1.00 13.43 C ATOM 208 NE ARG A 16 -2.652 18.146 4.206 1.00 43.03 N ATOM 209 CZ ARG A 16 -3.518 18.746 5.015 1.00 71.34 C ATOM 210 NH1 ARG A 16 -4.822 18.601 4.819 1.00 42.35 N ATOM 211 NH2 ARG A 16 -3.082 19.489 6.022 1.00 50.34 N ATOM 0 H ARG A 16 -1.588 14.433 1.208 1.00 12.45 H new ATOM 0 HA ARG A 16 -2.853 13.378 3.403 1.00 21.44 H new ATOM 0 HB2 ARG A 16 -3.383 15.501 1.397 1.00 2.30 H new ATOM 0 HB3 ARG A 16 -4.805 14.934 2.249 1.00 2.30 H new ATOM 0 HG2 ARG A 16 -4.176 15.887 4.218 1.00 75.24 H new ATOM 0 HG3 ARG A 16 -2.488 15.461 4.012 1.00 75.24 H new ATOM 0 HD2 ARG A 16 -2.247 17.302 2.334 1.00 13.43 H new ATOM 0 HD3 ARG A 16 -3.923 17.742 2.593 1.00 13.43 H new ATOM 0 HE ARG A 16 -1.656 18.276 4.385 1.00 43.03 H new ATOM 0 HH11 ARG A 16 -5.161 18.028 4.046 1.00 42.35 H new ATOM 0 HH12 ARG A 16 -5.486 19.062 5.441 1.00 42.35 H new ATOM 0 HH21 ARG A 16 -2.080 19.601 6.177 1.00 50.34 H new ATOM 0 HH22 ARG A 16 -3.748 19.949 6.642 1.00 50.34 H new ATOM 225 N GLU A 17 -4.439 12.591 0.606 1.00 42.45 N ATOM 226 CA GLU A 17 -5.408 11.665 0.032 1.00 72.11 C ATOM 227 C GLU A 17 -4.876 10.235 0.059 1.00 23.41 C ATOM 228 O GLU A 17 -5.541 9.323 0.550 1.00 63.51 O ATOM 229 CB GLU A 17 -5.746 12.068 -1.405 1.00 24.35 C ATOM 230 CG GLU A 17 -7.158 11.700 -1.826 1.00 74.14 C ATOM 231 CD GLU A 17 -7.264 11.389 -3.305 1.00 63.51 C ATOM 232 OE1 GLU A 17 -6.838 12.233 -4.121 1.00 72.24 O ATOM 233 OE2 GLU A 17 -7.772 10.300 -3.650 1.00 12.12 O ATOM 0 H GLU A 17 -4.013 13.228 -0.068 1.00 42.45 H new ATOM 0 HA GLU A 17 -6.314 11.709 0.636 1.00 72.11 H new ATOM 0 HB2 GLU A 17 -5.613 13.145 -1.512 1.00 24.35 H new ATOM 0 HB3 GLU A 17 -5.038 11.591 -2.083 1.00 24.35 H new ATOM 0 HG2 GLU A 17 -7.490 10.835 -1.252 1.00 74.14 H new ATOM 0 HG3 GLU A 17 -7.831 12.522 -1.582 1.00 74.14 H new ATOM 241 N ALA A 18 -3.673 10.048 -0.474 1.00 20.22 N ATOM 242 CA ALA A 18 -3.050 8.731 -0.510 1.00 52.44 C ATOM 243 C ALA A 18 -2.773 8.215 0.898 1.00 10.15 C ATOM 244 O ALA A 18 -2.463 7.039 1.090 1.00 51.10 O ATOM 245 CB ALA A 18 -1.763 8.778 -1.320 1.00 34.31 C ATOM 0 H ALA A 18 -3.111 10.792 -0.887 1.00 20.22 H new ATOM 0 HA ALA A 18 -3.744 8.041 -0.991 1.00 52.44 H new ATOM 0 HB1 ALA A 18 -1.308 7.788 -1.338 1.00 34.31 H new ATOM 0 HB2 ALA A 18 -1.986 9.094 -2.339 1.00 34.31 H new ATOM 0 HB3 ALA A 18 -1.071 9.486 -0.864 1.00 34.31 H new ATOM 251 N TYR A 19 -2.885 9.102 1.880 1.00 0.34 N ATOM 252 CA TYR A 19 -2.643 8.738 3.271 1.00 11.02 C ATOM 253 C TYR A 19 -3.921 8.232 3.932 1.00 70.35 C ATOM 254 O TYR A 19 -3.884 7.350 4.790 1.00 73.33 O ATOM 255 CB TYR A 19 -2.094 9.938 4.047 1.00 73.24 C ATOM 256 CG TYR A 19 -2.061 9.726 5.544 1.00 41.15 C ATOM 257 CD1 TYR A 19 -1.238 8.761 6.110 1.00 11.25 C ATOM 258 CD2 TYR A 19 -2.855 10.490 6.392 1.00 24.44 C ATOM 259 CE1 TYR A 19 -1.204 8.564 7.478 1.00 25.12 C ATOM 260 CE2 TYR A 19 -2.826 10.301 7.759 1.00 61.14 C ATOM 261 CZ TYR A 19 -1.999 9.337 8.298 1.00 64.03 C ATOM 262 OH TYR A 19 -1.970 9.144 9.660 1.00 52.34 O ATOM 0 H TYR A 19 -3.142 10.079 1.739 1.00 0.34 H new ATOM 0 HA TYR A 19 -1.905 7.936 3.287 1.00 11.02 H new ATOM 0 HB2 TYR A 19 -1.085 10.156 3.697 1.00 73.24 H new ATOM 0 HB3 TYR A 19 -2.704 10.814 3.826 1.00 73.24 H new ATOM 0 HD1 TYR A 19 -0.614 8.154 5.471 1.00 11.25 H new ATOM 0 HD2 TYR A 19 -3.505 11.244 5.974 1.00 24.44 H new ATOM 0 HE1 TYR A 19 -0.559 7.809 7.902 1.00 25.12 H new ATOM 0 HE2 TYR A 19 -3.448 10.905 8.404 1.00 61.14 H new ATOM 0 HH TYR A 19 -2.587 9.770 10.092 1.00 52.34 H new ATOM 272 N LYS A 20 -5.053 8.796 3.525 1.00 45.20 N ATOM 273 CA LYS A 20 -6.346 8.403 4.074 1.00 25.15 C ATOM 274 C LYS A 20 -6.921 7.215 3.311 1.00 31.00 C ATOM 275 O LYS A 20 -7.056 6.119 3.856 1.00 74.44 O ATOM 276 CB LYS A 20 -7.324 9.578 4.022 1.00 12.04 C ATOM 277 CG LYS A 20 -8.681 9.267 4.629 1.00 30.32 C ATOM 278 CD LYS A 20 -9.775 10.126 4.018 1.00 11.53 C ATOM 279 CE LYS A 20 -9.728 11.551 4.549 1.00 74.33 C ATOM 280 NZ LYS A 20 -10.892 11.856 5.427 1.00 61.40 N ATOM 0 H LYS A 20 -5.101 9.528 2.816 1.00 45.20 H new ATOM 0 HA LYS A 20 -6.198 8.108 5.113 1.00 25.15 H new ATOM 0 HB2 LYS A 20 -6.887 10.427 4.547 1.00 12.04 H new ATOM 0 HB3 LYS A 20 -7.460 9.881 2.984 1.00 12.04 H new ATOM 0 HG2 LYS A 20 -8.916 8.214 4.476 1.00 30.32 H new ATOM 0 HG3 LYS A 20 -8.646 9.433 5.706 1.00 30.32 H new ATOM 0 HD2 LYS A 20 -9.667 10.137 2.933 1.00 11.53 H new ATOM 0 HD3 LYS A 20 -10.748 9.687 4.237 1.00 11.53 H new ATOM 0 HE2 LYS A 20 -8.804 11.700 5.107 1.00 74.33 H new ATOM 0 HE3 LYS A 20 -9.711 12.250 3.712 1.00 74.33 H new ATOM 0 HZ1 LYS A 20 -10.822 12.836 5.768 1.00 61.40 H new ATOM 0 HZ2 LYS A 20 -11.774 11.739 4.888 1.00 61.40 H new ATOM 0 HZ3 LYS A 20 -10.894 11.206 6.239 1.00 61.40 H new ATOM 294 N LYS A 21 -7.259 7.437 2.045 1.00 4.30 N ATOM 295 CA LYS A 21 -7.819 6.385 1.205 1.00 21.22 C ATOM 296 C LYS A 21 -7.042 5.083 1.374 1.00 1.45 C ATOM 297 O LYS A 21 -7.626 4.001 1.406 1.00 60.25 O ATOM 298 CB LYS A 21 -7.803 6.813 -0.264 1.00 4.14 C ATOM 299 CG LYS A 21 -8.861 7.848 -0.608 1.00 35.13 C ATOM 300 CD LYS A 21 -9.183 7.843 -2.093 1.00 15.43 C ATOM 301 CE LYS A 21 -10.304 8.818 -2.422 1.00 54.45 C ATOM 302 NZ LYS A 21 -10.331 9.163 -3.870 1.00 25.44 N ATOM 0 H LYS A 21 -7.155 8.338 1.578 1.00 4.30 H new ATOM 0 HA LYS A 21 -8.850 6.216 1.517 1.00 21.22 H new ATOM 0 HB2 LYS A 21 -6.820 7.217 -0.505 1.00 4.14 H new ATOM 0 HB3 LYS A 21 -7.949 5.934 -0.891 1.00 4.14 H new ATOM 0 HG2 LYS A 21 -9.768 7.647 -0.037 1.00 35.13 H new ATOM 0 HG3 LYS A 21 -8.512 8.838 -0.314 1.00 35.13 H new ATOM 0 HD2 LYS A 21 -8.291 8.107 -2.661 1.00 15.43 H new ATOM 0 HD3 LYS A 21 -9.471 6.838 -2.401 1.00 15.43 H new ATOM 0 HE2 LYS A 21 -11.261 8.382 -2.135 1.00 54.45 H new ATOM 0 HE3 LYS A 21 -10.179 9.727 -1.834 1.00 54.45 H new ATOM 0 HZ1 LYS A 21 -11.129 9.802 -4.060 1.00 25.44 H new ATOM 0 HZ2 LYS A 21 -9.441 9.633 -4.132 1.00 25.44 H new ATOM 0 HZ3 LYS A 21 -10.442 8.295 -4.432 1.00 25.44 H new ATOM 316 N ALA A 22 -5.721 5.198 1.484 1.00 52.15 N ATOM 317 CA ALA A 22 -4.866 4.030 1.654 1.00 45.24 C ATOM 318 C ALA A 22 -5.210 3.279 2.936 1.00 44.13 C ATOM 319 O ALA A 22 -5.380 2.059 2.926 1.00 61.25 O ATOM 320 CB ALA A 22 -3.402 4.445 1.659 1.00 75.10 C ATOM 0 H ALA A 22 -5.222 6.087 1.458 1.00 52.15 H new ATOM 0 HA ALA A 22 -5.039 3.358 0.814 1.00 45.24 H new ATOM 0 HB1 ALA A 22 -2.774 3.563 1.787 1.00 75.10 H new ATOM 0 HB2 ALA A 22 -3.158 4.930 0.714 1.00 75.10 H new ATOM 0 HB3 ALA A 22 -3.223 5.139 2.480 1.00 75.10 H new ATOM 326 N PHE A 23 -5.309 4.014 4.037 1.00 55.12 N ATOM 327 CA PHE A 23 -5.632 3.417 5.329 1.00 21.35 C ATOM 328 C PHE A 23 -7.120 3.100 5.426 1.00 42.31 C ATOM 329 O PHE A 23 -7.562 2.411 6.346 1.00 14.30 O ATOM 330 CB PHE A 23 -5.223 4.355 6.465 1.00 11.13 C ATOM 331 CG PHE A 23 -3.950 3.949 7.151 1.00 70.42 C ATOM 332 CD1 PHE A 23 -3.919 2.840 7.982 1.00 22.23 C ATOM 333 CD2 PHE A 23 -2.783 4.674 6.964 1.00 52.04 C ATOM 334 CE1 PHE A 23 -2.748 2.463 8.614 1.00 71.14 C ATOM 335 CE2 PHE A 23 -1.610 4.301 7.592 1.00 14.42 C ATOM 336 CZ PHE A 23 -1.593 3.195 8.419 1.00 73.34 C ATOM 0 H PHE A 23 -5.170 5.024 4.062 1.00 55.12 H new ATOM 0 HA PHE A 23 -5.074 2.485 5.419 1.00 21.35 H new ATOM 0 HB2 PHE A 23 -5.106 5.363 6.068 1.00 11.13 H new ATOM 0 HB3 PHE A 23 -6.026 4.393 7.201 1.00 11.13 H new ATOM 0 HD1 PHE A 23 -4.819 2.264 8.138 1.00 22.23 H new ATOM 0 HD2 PHE A 23 -2.791 5.541 6.320 1.00 52.04 H new ATOM 0 HE1 PHE A 23 -2.737 1.597 9.259 1.00 71.14 H new ATOM 0 HE2 PHE A 23 -0.708 4.874 7.436 1.00 14.42 H new ATOM 0 HZ PHE A 23 -0.678 2.903 8.913 1.00 73.34 H new ATOM 346 N LEU A 24 -7.891 3.610 4.470 1.00 52.02 N ATOM 347 CA LEU A 24 -9.332 3.384 4.448 1.00 62.21 C ATOM 348 C LEU A 24 -9.658 2.004 3.885 1.00 63.42 C ATOM 349 O LEU A 24 -10.438 1.252 4.467 1.00 15.52 O ATOM 350 CB LEU A 24 -10.024 4.464 3.614 1.00 44.24 C ATOM 351 CG LEU A 24 -11.241 4.011 2.807 1.00 73.52 C ATOM 352 CD1 LEU A 24 -12.422 3.738 3.727 1.00 2.04 C ATOM 353 CD2 LEU A 24 -11.608 5.056 1.762 1.00 74.14 C ATOM 0 H LEU A 24 -7.542 4.182 3.701 1.00 52.02 H new ATOM 0 HA LEU A 24 -9.699 3.434 5.473 1.00 62.21 H new ATOM 0 HB2 LEU A 24 -10.334 5.267 4.282 1.00 44.24 H new ATOM 0 HB3 LEU A 24 -9.293 4.887 2.925 1.00 44.24 H new ATOM 0 HG LEU A 24 -10.986 3.085 2.292 1.00 73.52 H new ATOM 0 HD11 LEU A 24 -13.278 3.417 3.134 1.00 2.04 H new ATOM 0 HD12 LEU A 24 -12.157 2.954 4.436 1.00 2.04 H new ATOM 0 HD13 LEU A 24 -12.678 4.648 4.271 1.00 2.04 H new ATOM 0 HD21 LEU A 24 -12.476 4.717 1.197 1.00 74.14 H new ATOM 0 HD22 LEU A 24 -11.843 5.998 2.257 1.00 74.14 H new ATOM 0 HD23 LEU A 24 -10.768 5.202 1.083 1.00 74.14 H new ATOM 365 N PHE A 25 -9.051 1.676 2.747 1.00 14.21 N ATOM 366 CA PHE A 25 -9.276 0.387 2.106 1.00 74.34 C ATOM 367 C PHE A 25 -8.725 -0.750 2.963 1.00 12.02 C ATOM 368 O PHE A 25 -9.177 -1.891 2.865 1.00 23.30 O ATOM 369 CB PHE A 25 -8.621 0.360 0.723 1.00 31.02 C ATOM 370 CG PHE A 25 -9.387 1.126 -0.317 1.00 12.23 C ATOM 371 CD1 PHE A 25 -10.600 0.654 -0.792 1.00 32.31 C ATOM 372 CD2 PHE A 25 -8.894 2.320 -0.818 1.00 4.44 C ATOM 373 CE1 PHE A 25 -11.305 1.357 -1.751 1.00 12.15 C ATOM 374 CE2 PHE A 25 -9.597 3.029 -1.775 1.00 31.55 C ATOM 375 CZ PHE A 25 -10.805 2.547 -2.241 1.00 22.45 C ATOM 0 H PHE A 25 -8.400 2.286 2.252 1.00 14.21 H new ATOM 0 HA PHE A 25 -10.351 0.248 1.995 1.00 74.34 H new ATOM 0 HB2 PHE A 25 -7.615 0.772 0.798 1.00 31.02 H new ATOM 0 HB3 PHE A 25 -8.519 -0.675 0.398 1.00 31.02 H new ATOM 0 HD1 PHE A 25 -10.999 -0.273 -0.409 1.00 32.31 H new ATOM 0 HD2 PHE A 25 -7.950 2.701 -0.457 1.00 4.44 H new ATOM 0 HE1 PHE A 25 -12.247 0.975 -2.117 1.00 12.15 H new ATOM 0 HE2 PHE A 25 -9.202 3.959 -2.158 1.00 31.55 H new ATOM 0 HZ PHE A 25 -11.357 3.100 -2.987 1.00 22.45 H new ATOM 385 N VAL A 26 -7.748 -0.429 3.805 1.00 63.34 N ATOM 386 CA VAL A 26 -7.135 -1.422 4.680 1.00 53.15 C ATOM 387 C VAL A 26 -8.133 -1.932 5.714 1.00 64.41 C ATOM 388 O VAL A 26 -8.475 -3.113 5.731 1.00 52.24 O ATOM 389 CB VAL A 26 -5.906 -0.846 5.408 1.00 51.11 C ATOM 390 CG1 VAL A 26 -5.310 -1.880 6.350 1.00 71.33 C ATOM 391 CG2 VAL A 26 -4.869 -0.366 4.404 1.00 20.20 C ATOM 0 H VAL A 26 -7.364 0.511 3.900 1.00 63.34 H new ATOM 0 HA VAL A 26 -6.817 -2.250 4.047 1.00 53.15 H new ATOM 0 HB VAL A 26 -6.226 0.010 6.003 1.00 51.11 H new ATOM 0 HG11 VAL A 26 -4.443 -1.455 6.855 1.00 71.33 H new ATOM 0 HG12 VAL A 26 -6.055 -2.170 7.091 1.00 71.33 H new ATOM 0 HG13 VAL A 26 -5.004 -2.758 5.780 1.00 71.33 H new ATOM 0 HG21 VAL A 26 -4.007 0.038 4.936 1.00 20.20 H new ATOM 0 HG22 VAL A 26 -4.552 -1.202 3.781 1.00 20.20 H new ATOM 0 HG23 VAL A 26 -5.304 0.411 3.775 1.00 20.20 H new ATOM 401 N ASN A 27 -8.596 -1.032 6.576 1.00 23.12 N ATOM 402 CA ASN A 27 -9.555 -1.391 7.615 1.00 45.01 C ATOM 403 C ASN A 27 -10.636 -2.314 7.061 1.00 21.32 C ATOM 404 O ASN A 27 -11.071 -3.250 7.731 1.00 31.50 O ATOM 405 CB ASN A 27 -10.195 -0.132 8.203 1.00 75.31 C ATOM 406 CG ASN A 27 -11.513 -0.424 8.896 1.00 64.12 C ATOM 407 OD1 ASN A 27 -12.570 0.022 8.451 1.00 12.41 O ATOM 408 ND2 ASN A 27 -11.454 -1.176 9.987 1.00 14.02 N ATOM 0 H ASN A 27 -8.323 -0.049 6.576 1.00 23.12 H new ATOM 0 HA ASN A 27 -9.019 -1.920 8.403 1.00 45.01 H new ATOM 0 HB2 ASN A 27 -9.507 0.324 8.914 1.00 75.31 H new ATOM 0 HB3 ASN A 27 -10.359 0.595 7.407 1.00 75.31 H new ATOM 0 HD21 ASN A 27 -12.308 -1.407 10.494 1.00 14.02 H new ATOM 0 HD22 ASN A 27 -10.554 -1.524 10.319 1.00 14.02 H new ATOM 415 N LYS A 28 -11.065 -2.043 5.834 1.00 44.43 N ATOM 416 CA LYS A 28 -12.095 -2.849 5.188 1.00 23.12 C ATOM 417 C LYS A 28 -11.600 -4.271 4.945 1.00 31.41 C ATOM 418 O LYS A 28 -12.059 -5.217 5.584 1.00 15.42 O ATOM 419 CB LYS A 28 -12.514 -2.210 3.861 1.00 35.35 C ATOM 420 CG LYS A 28 -13.256 -0.896 4.027 1.00 1.00 C ATOM 421 CD LYS A 28 -13.247 -0.085 2.742 1.00 5.41 C ATOM 422 CE LYS A 28 -14.236 1.070 2.806 1.00 72.41 C ATOM 423 NZ LYS A 28 -15.642 0.606 2.644 1.00 34.32 N ATOM 0 H LYS A 28 -10.716 -1.271 5.266 1.00 44.43 H new ATOM 0 HA LYS A 28 -12.958 -2.892 5.853 1.00 23.12 H new ATOM 0 HB2 LYS A 28 -11.626 -2.042 3.252 1.00 35.35 H new ATOM 0 HB3 LYS A 28 -13.147 -2.909 3.315 1.00 35.35 H new ATOM 0 HG2 LYS A 28 -14.285 -1.094 4.327 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -12.797 -0.316 4.828 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -12.244 0.302 2.562 1.00 5.41 H new ATOM 0 HD3 LYS A 28 -13.495 -0.732 1.900 1.00 5.41 H new ATOM 0 HE2 LYS A 28 -14.131 1.585 3.761 1.00 72.41 H new ATOM 0 HE3 LYS A 28 -14.000 1.794 2.026 1.00 72.41 H new ATOM 0 HZ1 LYS A 28 -16.271 1.429 2.557 1.00 34.32 H new ATOM 0 HZ2 LYS A 28 -15.718 0.021 1.788 1.00 34.32 H new ATOM 0 HZ3 LYS A 28 -15.920 0.044 3.474 1.00 34.32 H new ATOM 437 N GLY A 29 -10.659 -4.415 4.017 1.00 64.12 N ATOM 438 CA GLY A 29 -10.116 -5.724 3.707 1.00 74.14 C ATOM 439 C GLY A 29 -9.965 -6.597 4.938 1.00 11.41 C ATOM 440 O GLY A 29 -10.257 -7.792 4.902 1.00 63.54 O ATOM 0 H GLY A 29 -10.263 -3.648 3.474 1.00 64.12 H new ATOM 0 HA2 GLY A 29 -10.767 -6.223 2.989 1.00 74.14 H new ATOM 0 HA3 GLY A 29 -9.144 -5.606 3.228 1.00 74.14 H new ATOM 444 N LEU A 30 -9.508 -5.997 6.032 1.00 13.21 N ATOM 445 CA LEU A 30 -9.318 -6.726 7.282 1.00 30.30 C ATOM 446 C LEU A 30 -10.641 -7.291 7.788 1.00 75.53 C ATOM 447 O LEU A 30 -10.753 -8.486 8.058 1.00 62.23 O ATOM 448 CB LEU A 30 -8.701 -5.810 8.341 1.00 41.35 C ATOM 449 CG LEU A 30 -7.175 -5.735 8.356 1.00 53.11 C ATOM 450 CD1 LEU A 30 -6.709 -4.509 9.126 1.00 4.51 C ATOM 451 CD2 LEU A 30 -6.584 -7.001 8.958 1.00 14.24 C ATOM 0 H LEU A 30 -9.262 -5.008 6.079 1.00 13.21 H new ATOM 0 HA LEU A 30 -8.639 -7.557 7.091 1.00 30.30 H new ATOM 0 HB2 LEU A 30 -9.093 -4.803 8.195 1.00 41.35 H new ATOM 0 HB3 LEU A 30 -9.038 -6.144 9.322 1.00 41.35 H new ATOM 0 HG LEU A 30 -6.825 -5.648 7.327 1.00 53.11 H new ATOM 0 HD11 LEU A 30 -5.620 -4.472 9.126 1.00 4.51 H new ATOM 0 HD12 LEU A 30 -7.103 -3.610 8.652 1.00 4.51 H new ATOM 0 HD13 LEU A 30 -7.070 -4.565 10.153 1.00 4.51 H new ATOM 0 HD21 LEU A 30 -5.496 -6.929 8.960 1.00 14.24 H new ATOM 0 HD22 LEU A 30 -6.942 -7.119 9.981 1.00 14.24 H new ATOM 0 HD23 LEU A 30 -6.890 -7.863 8.365 1.00 14.24 H new ATOM 463 N ASN A 31 -11.640 -6.424 7.915 1.00 52.30 N ATOM 464 CA ASN A 31 -12.955 -6.838 8.389 1.00 41.25 C ATOM 465 C ASN A 31 -13.447 -8.066 7.628 1.00 63.23 C ATOM 466 O ASN A 31 -13.588 -9.148 8.197 1.00 20.41 O ATOM 467 CB ASN A 31 -13.960 -5.693 8.233 1.00 21.23 C ATOM 468 CG ASN A 31 -15.133 -5.821 9.185 1.00 73.23 C ATOM 469 OD1 ASN A 31 -14.981 -5.673 10.398 1.00 12.32 O ATOM 470 ND2 ASN A 31 -16.311 -6.096 8.638 1.00 34.23 N ATOM 0 H ASN A 31 -11.564 -5.431 7.696 1.00 52.30 H new ATOM 0 HA ASN A 31 -12.868 -7.097 9.444 1.00 41.25 H new ATOM 0 HB2 ASN A 31 -13.455 -4.743 8.409 1.00 21.23 H new ATOM 0 HB3 ASN A 31 -14.328 -5.673 7.207 1.00 21.23 H new ATOM 0 HD21 ASN A 31 -17.137 -6.193 9.228 1.00 34.23 H new ATOM 0 HD22 ASN A 31 -16.390 -6.210 7.627 1.00 34.23 H new ATOM 477 N THR A 32 -13.703 -7.891 6.334 1.00 53.43 N ATOM 478 CA THR A 32 -14.179 -8.983 5.495 1.00 42.15 C ATOM 479 C THR A 32 -13.548 -10.308 5.907 1.00 70.13 C ATOM 480 O THR A 32 -14.246 -11.251 6.276 1.00 53.04 O ATOM 481 CB THR A 32 -13.874 -8.722 4.008 1.00 40.23 C ATOM 482 OG1 THR A 32 -12.885 -7.694 3.884 1.00 5.21 O ATOM 483 CG2 THR A 32 -15.135 -8.314 3.261 1.00 23.31 C ATOM 0 H THR A 32 -13.588 -7.003 5.845 1.00 53.43 H new ATOM 0 HA THR A 32 -15.259 -9.040 5.632 1.00 42.15 H new ATOM 0 HB THR A 32 -13.494 -9.645 3.570 1.00 40.23 H new ATOM 0 HG1 THR A 32 -12.054 -7.986 4.313 1.00 5.21 H new ATOM 0 HG21 THR A 32 -14.895 -8.135 2.213 1.00 23.31 H new ATOM 0 HG22 THR A 32 -15.875 -9.111 3.333 1.00 23.31 H new ATOM 0 HG23 THR A 32 -15.540 -7.403 3.701 1.00 23.31 H new ATOM 491 N ASP A 33 -12.222 -10.371 5.842 1.00 74.40 N ATOM 492 CA ASP A 33 -11.496 -11.580 6.211 1.00 20.51 C ATOM 493 C ASP A 33 -12.105 -12.224 7.453 1.00 51.12 C ATOM 494 O ASP A 33 -12.313 -13.435 7.499 1.00 64.30 O ATOM 495 CB ASP A 33 -10.021 -11.260 6.458 1.00 72.52 C ATOM 496 CG ASP A 33 -9.231 -12.476 6.901 1.00 12.11 C ATOM 497 OD1 ASP A 33 -9.382 -13.544 6.273 1.00 63.31 O ATOM 498 OD2 ASP A 33 -8.461 -12.360 7.877 1.00 13.35 O ATOM 0 H ASP A 33 -11.629 -9.599 5.537 1.00 74.40 H new ATOM 0 HA ASP A 33 -11.573 -12.286 5.384 1.00 20.51 H new ATOM 0 HB2 ASP A 33 -9.582 -10.858 5.545 1.00 72.52 H new ATOM 0 HB3 ASP A 33 -9.943 -10.483 7.218 1.00 72.52 H new ATOM 504 N GLU A 34 -12.387 -11.403 8.459 1.00 14.14 N ATOM 505 CA GLU A 34 -12.971 -11.891 9.703 1.00 20.34 C ATOM 506 C GLU A 34 -14.339 -12.518 9.454 1.00 24.23 C ATOM 507 O GLU A 34 -14.670 -13.561 10.020 1.00 65.41 O ATOM 508 CB GLU A 34 -13.096 -10.752 10.717 1.00 14.32 C ATOM 509 CG GLU A 34 -14.530 -10.316 10.967 1.00 14.43 C ATOM 510 CD GLU A 34 -14.644 -9.302 12.087 1.00 10.32 C ATOM 511 OE1 GLU A 34 -15.686 -9.293 12.776 1.00 41.33 O ATOM 512 OE2 GLU A 34 -13.693 -8.514 12.275 1.00 31.35 O ATOM 0 H GLU A 34 -12.221 -10.397 8.437 1.00 14.14 H new ATOM 0 HA GLU A 34 -12.309 -12.656 10.108 1.00 20.34 H new ATOM 0 HB2 GLU A 34 -12.651 -11.066 11.661 1.00 14.32 H new ATOM 0 HB3 GLU A 34 -12.521 -9.896 10.363 1.00 14.32 H new ATOM 0 HG2 GLU A 34 -14.941 -9.889 10.052 1.00 14.43 H new ATOM 0 HG3 GLU A 34 -15.134 -11.190 11.210 1.00 14.43 H new ATOM 520 N LEU A 35 -15.130 -11.875 8.602 1.00 42.34 N ATOM 521 CA LEU A 35 -16.464 -12.368 8.276 1.00 50.34 C ATOM 522 C LEU A 35 -16.385 -13.655 7.464 1.00 61.42 C ATOM 523 O LEU A 35 -17.283 -14.496 7.521 1.00 22.12 O ATOM 524 CB LEU A 35 -17.245 -11.307 7.498 1.00 45.21 C ATOM 525 CG LEU A 35 -17.806 -10.147 8.322 1.00 73.11 C ATOM 526 CD1 LEU A 35 -18.340 -10.649 9.654 1.00 0.43 C ATOM 527 CD2 LEU A 35 -16.740 -9.084 8.538 1.00 43.12 C ATOM 0 H LEU A 35 -14.871 -11.012 8.125 1.00 42.34 H new ATOM 0 HA LEU A 35 -16.984 -12.581 9.210 1.00 50.34 H new ATOM 0 HB2 LEU A 35 -16.592 -10.897 6.727 1.00 45.21 H new ATOM 0 HB3 LEU A 35 -18.073 -11.797 6.986 1.00 45.21 H new ATOM 0 HG LEU A 35 -18.631 -9.698 7.770 1.00 73.11 H new ATOM 0 HD11 LEU A 35 -18.735 -9.810 10.227 1.00 0.43 H new ATOM 0 HD12 LEU A 35 -19.134 -11.374 9.478 1.00 0.43 H new ATOM 0 HD13 LEU A 35 -17.534 -11.123 10.214 1.00 0.43 H new ATOM 0 HD21 LEU A 35 -17.156 -8.266 9.126 1.00 43.12 H new ATOM 0 HD22 LEU A 35 -15.894 -9.520 9.070 1.00 43.12 H new ATOM 0 HD23 LEU A 35 -16.405 -8.703 7.573 1.00 43.12 H new ATOM 539 N GLY A 36 -15.303 -13.807 6.705 1.00 24.15 N ATOM 540 CA GLY A 36 -15.125 -14.996 5.893 1.00 31.51 C ATOM 541 C GLY A 36 -15.051 -14.681 4.412 1.00 2.03 C ATOM 542 O GLY A 36 -14.873 -15.578 3.590 1.00 22.53 O ATOM 0 H GLY A 36 -14.546 -13.126 6.639 1.00 24.15 H new ATOM 0 HA2 GLY A 36 -14.212 -15.508 6.199 1.00 31.51 H new ATOM 0 HA3 GLY A 36 -15.951 -15.683 6.074 1.00 31.51 H new ATOM 546 N GLN A 37 -15.190 -13.404 4.073 1.00 55.04 N ATOM 547 CA GLN A 37 -15.140 -12.974 2.681 1.00 41.23 C ATOM 548 C GLN A 37 -13.698 -12.833 2.206 1.00 53.15 C ATOM 549 O GLN A 37 -13.014 -11.867 2.542 1.00 45.24 O ATOM 550 CB GLN A 37 -15.878 -11.645 2.508 1.00 14.24 C ATOM 551 CG GLN A 37 -16.838 -11.331 3.645 1.00 22.33 C ATOM 552 CD GLN A 37 -17.786 -10.196 3.310 1.00 71.21 C ATOM 553 OE1 GLN A 37 -18.172 -10.013 2.154 1.00 23.54 O ATOM 554 NE2 GLN A 37 -18.168 -9.426 4.322 1.00 40.21 N ATOM 0 H GLN A 37 -15.338 -12.649 4.743 1.00 55.04 H new ATOM 0 HA GLN A 37 -15.631 -13.736 2.075 1.00 41.23 H new ATOM 0 HB2 GLN A 37 -15.147 -10.840 2.428 1.00 14.24 H new ATOM 0 HB3 GLN A 37 -16.433 -11.666 1.570 1.00 14.24 H new ATOM 0 HG2 GLN A 37 -17.416 -12.224 3.885 1.00 22.33 H new ATOM 0 HG3 GLN A 37 -16.267 -11.072 4.537 1.00 22.33 H new ATOM 0 HE21 GLN A 37 -17.824 -9.614 5.264 1.00 40.21 H new ATOM 0 HE22 GLN A 37 -18.806 -8.647 4.158 1.00 40.21 H new ATOM 563 N LYS A 38 -13.241 -13.805 1.423 1.00 71.04 N ATOM 564 CA LYS A 38 -11.881 -13.791 0.899 1.00 54.21 C ATOM 565 C LYS A 38 -11.768 -12.855 -0.300 1.00 64.43 C ATOM 566 O LYS A 38 -11.053 -11.856 -0.255 1.00 32.44 O ATOM 567 CB LYS A 38 -11.451 -15.204 0.500 1.00 62.32 C ATOM 568 CG LYS A 38 -11.966 -16.283 1.435 1.00 31.52 C ATOM 569 CD LYS A 38 -11.784 -15.893 2.893 1.00 5.44 C ATOM 570 CE LYS A 38 -11.737 -17.114 3.797 1.00 41.00 C ATOM 571 NZ LYS A 38 -11.020 -16.833 5.072 1.00 73.21 N ATOM 0 H LYS A 38 -13.794 -14.613 1.137 1.00 71.04 H new ATOM 0 HA LYS A 38 -11.220 -13.426 1.685 1.00 54.21 H new ATOM 0 HB2 LYS A 38 -11.805 -15.411 -0.510 1.00 62.32 H new ATOM 0 HB3 LYS A 38 -10.362 -15.249 0.472 1.00 62.32 H new ATOM 0 HG2 LYS A 38 -13.022 -16.465 1.235 1.00 31.52 H new ATOM 0 HG3 LYS A 38 -11.439 -17.217 1.239 1.00 31.52 H new ATOM 0 HD2 LYS A 38 -10.863 -15.321 3.005 1.00 5.44 H new ATOM 0 HD3 LYS A 38 -12.603 -15.243 3.201 1.00 5.44 H new ATOM 0 HE2 LYS A 38 -12.753 -17.443 4.016 1.00 41.00 H new ATOM 0 HE3 LYS A 38 -11.243 -17.933 3.275 1.00 41.00 H new ATOM 0 HZ1 LYS A 38 -11.010 -17.690 5.661 1.00 73.21 H new ATOM 0 HZ2 LYS A 38 -10.043 -16.544 4.864 1.00 73.21 H new ATOM 0 HZ3 LYS A 38 -11.506 -16.068 5.583 1.00 73.21 H new ATOM 585 N GLU A 39 -12.482 -13.187 -1.372 1.00 54.41 N ATOM 586 CA GLU A 39 -12.462 -12.375 -2.583 1.00 44.53 C ATOM 587 C GLU A 39 -12.444 -10.888 -2.241 1.00 12.40 C ATOM 588 O GLU A 39 -11.456 -10.197 -2.484 1.00 65.31 O ATOM 589 CB GLU A 39 -13.678 -12.694 -3.458 1.00 32.34 C ATOM 590 CG GLU A 39 -14.124 -14.144 -3.372 1.00 51.50 C ATOM 591 CD GLU A 39 -15.053 -14.535 -4.505 1.00 63.13 C ATOM 592 OE1 GLU A 39 -14.689 -14.303 -5.678 1.00 55.21 O ATOM 593 OE2 GLU A 39 -16.144 -15.072 -4.220 1.00 64.22 O ATOM 0 H GLU A 39 -13.080 -14.011 -1.426 1.00 54.41 H new ATOM 0 HA GLU A 39 -11.553 -12.614 -3.135 1.00 44.53 H new ATOM 0 HB2 GLU A 39 -14.506 -12.049 -3.164 1.00 32.34 H new ATOM 0 HB3 GLU A 39 -13.442 -12.456 -4.495 1.00 32.34 H new ATOM 0 HG2 GLU A 39 -13.247 -14.792 -3.386 1.00 51.50 H new ATOM 0 HG3 GLU A 39 -14.628 -14.310 -2.420 1.00 51.50 H new ATOM 601 N GLU A 40 -13.547 -10.403 -1.676 1.00 22.42 N ATOM 602 CA GLU A 40 -13.657 -8.999 -1.304 1.00 13.14 C ATOM 603 C GLU A 40 -12.390 -8.520 -0.601 1.00 74.40 C ATOM 604 O GLU A 40 -11.872 -7.443 -0.896 1.00 54.14 O ATOM 605 CB GLU A 40 -14.869 -8.784 -0.394 1.00 11.02 C ATOM 606 CG GLU A 40 -16.162 -8.534 -1.151 1.00 1.42 C ATOM 607 CD GLU A 40 -16.168 -9.177 -2.522 1.00 65.33 C ATOM 608 OE1 GLU A 40 -15.608 -8.577 -3.463 1.00 62.32 O ATOM 609 OE2 GLU A 40 -16.734 -10.283 -2.657 1.00 64.13 O ATOM 0 H GLU A 40 -14.374 -10.962 -1.467 1.00 22.42 H new ATOM 0 HA GLU A 40 -13.787 -8.417 -2.217 1.00 13.14 H new ATOM 0 HB2 GLU A 40 -14.994 -9.660 0.243 1.00 11.02 H new ATOM 0 HB3 GLU A 40 -14.673 -7.937 0.264 1.00 11.02 H new ATOM 0 HG2 GLU A 40 -16.999 -8.919 -0.569 1.00 1.42 H new ATOM 0 HG3 GLU A 40 -16.315 -7.460 -1.257 1.00 1.42 H new ATOM 617 N ALA A 41 -11.895 -9.328 0.331 1.00 50.44 N ATOM 618 CA ALA A 41 -10.688 -8.989 1.074 1.00 73.24 C ATOM 619 C ALA A 41 -9.522 -8.712 0.130 1.00 14.32 C ATOM 620 O ALA A 41 -8.794 -7.734 0.298 1.00 41.40 O ATOM 621 CB ALA A 41 -10.332 -10.109 2.041 1.00 31.13 C ATOM 0 H ALA A 41 -12.312 -10.222 0.589 1.00 50.44 H new ATOM 0 HA ALA A 41 -10.884 -8.081 1.643 1.00 73.24 H new ATOM 0 HB1 ALA A 41 -9.428 -9.843 2.589 1.00 31.13 H new ATOM 0 HB2 ALA A 41 -11.152 -10.258 2.743 1.00 31.13 H new ATOM 0 HB3 ALA A 41 -10.160 -11.030 1.484 1.00 31.13 H new ATOM 627 N LYS A 42 -9.350 -9.579 -0.862 1.00 53.34 N ATOM 628 CA LYS A 42 -8.274 -9.427 -1.832 1.00 72.22 C ATOM 629 C LYS A 42 -8.386 -8.093 -2.565 1.00 34.54 C ATOM 630 O LYS A 42 -7.377 -7.461 -2.878 1.00 62.45 O ATOM 631 CB LYS A 42 -8.302 -10.578 -2.840 1.00 63.44 C ATOM 632 CG LYS A 42 -7.715 -11.872 -2.303 1.00 25.24 C ATOM 633 CD LYS A 42 -7.604 -12.928 -3.390 1.00 35.03 C ATOM 634 CE LYS A 42 -8.952 -13.570 -3.683 1.00 63.21 C ATOM 635 NZ LYS A 42 -9.632 -12.926 -4.841 1.00 32.32 N ATOM 0 H LYS A 42 -9.943 -10.395 -1.015 1.00 53.34 H new ATOM 0 HA LYS A 42 -7.327 -9.447 -1.293 1.00 72.22 H new ATOM 0 HB2 LYS A 42 -9.333 -10.756 -3.147 1.00 63.44 H new ATOM 0 HB3 LYS A 42 -7.751 -10.282 -3.732 1.00 63.44 H new ATOM 0 HG2 LYS A 42 -6.729 -11.678 -1.881 1.00 25.24 H new ATOM 0 HG3 LYS A 42 -8.340 -12.247 -1.493 1.00 25.24 H new ATOM 0 HD2 LYS A 42 -7.210 -12.475 -4.300 1.00 35.03 H new ATOM 0 HD3 LYS A 42 -6.894 -13.695 -3.082 1.00 35.03 H new ATOM 0 HE2 LYS A 42 -8.812 -14.631 -3.888 1.00 63.21 H new ATOM 0 HE3 LYS A 42 -9.589 -13.497 -2.801 1.00 63.21 H new ATOM 0 HZ1 LYS A 42 -10.353 -13.571 -5.223 1.00 32.32 H new ATOM 0 HZ2 LYS A 42 -10.087 -12.044 -4.530 1.00 32.32 H new ATOM 0 HZ3 LYS A 42 -8.932 -12.712 -5.580 1.00 32.32 H new ATOM 649 N ASN A 43 -9.617 -7.672 -2.831 1.00 41.11 N ATOM 650 CA ASN A 43 -9.859 -6.412 -3.527 1.00 13.01 C ATOM 651 C ASN A 43 -9.466 -5.225 -2.652 1.00 41.35 C ATOM 652 O ASN A 43 -8.607 -4.425 -3.022 1.00 10.40 O ATOM 653 CB ASN A 43 -11.332 -6.302 -3.925 1.00 0.41 C ATOM 654 CG ASN A 43 -11.820 -4.866 -3.942 1.00 4.03 C ATOM 655 OD1 ASN A 43 -11.686 -4.164 -4.944 1.00 22.41 O ATOM 656 ND2 ASN A 43 -12.391 -4.422 -2.827 1.00 24.04 N ATOM 0 H ASN A 43 -10.462 -8.183 -2.576 1.00 41.11 H new ATOM 0 HA ASN A 43 -9.244 -6.397 -4.427 1.00 13.01 H new ATOM 0 HB2 ASN A 43 -11.473 -6.743 -4.912 1.00 0.41 H new ATOM 0 HB3 ASN A 43 -11.938 -6.881 -3.228 1.00 0.41 H new ATOM 0 HD21 ASN A 43 -12.739 -3.464 -2.779 1.00 24.04 H new ATOM 0 HD22 ASN A 43 -12.481 -5.039 -2.020 1.00 24.04 H new ATOM 663 N TYR A 44 -10.103 -5.116 -1.491 1.00 61.33 N ATOM 664 CA TYR A 44 -9.822 -4.026 -0.565 1.00 51.11 C ATOM 665 C TYR A 44 -8.319 -3.820 -0.405 1.00 65.11 C ATOM 666 O TYR A 44 -7.842 -2.688 -0.317 1.00 32.52 O ATOM 667 CB TYR A 44 -10.457 -4.310 0.798 1.00 1.41 C ATOM 668 CG TYR A 44 -11.967 -4.225 0.793 1.00 64.43 C ATOM 669 CD1 TYR A 44 -12.615 -3.038 0.472 1.00 62.30 C ATOM 670 CD2 TYR A 44 -12.745 -5.332 1.107 1.00 75.31 C ATOM 671 CE1 TYR A 44 -13.993 -2.957 0.465 1.00 5.31 C ATOM 672 CE2 TYR A 44 -14.126 -5.260 1.103 1.00 25.34 C ATOM 673 CZ TYR A 44 -14.744 -4.069 0.782 1.00 41.44 C ATOM 674 OH TYR A 44 -16.118 -3.993 0.775 1.00 4.13 O ATOM 0 H TYR A 44 -10.817 -5.769 -1.169 1.00 61.33 H new ATOM 0 HA TYR A 44 -10.253 -3.114 -0.977 1.00 51.11 H new ATOM 0 HB2 TYR A 44 -10.159 -5.305 1.128 1.00 1.41 H new ATOM 0 HB3 TYR A 44 -10.064 -3.601 1.527 1.00 1.41 H new ATOM 0 HD1 TYR A 44 -12.031 -2.164 0.224 1.00 62.30 H new ATOM 0 HD2 TYR A 44 -12.263 -6.265 1.359 1.00 75.31 H new ATOM 0 HE1 TYR A 44 -14.481 -2.027 0.212 1.00 5.31 H new ATOM 0 HE2 TYR A 44 -14.717 -6.130 1.349 1.00 25.34 H new ATOM 0 HH TYR A 44 -16.495 -4.864 1.020 1.00 4.13 H new ATOM 684 N TYR A 45 -7.578 -4.923 -0.369 1.00 53.52 N ATOM 685 CA TYR A 45 -6.130 -4.865 -0.219 1.00 15.33 C ATOM 686 C TYR A 45 -5.469 -4.353 -1.494 1.00 2.21 C ATOM 687 O TYR A 45 -4.694 -3.397 -1.467 1.00 3.22 O ATOM 688 CB TYR A 45 -5.577 -6.247 0.136 1.00 32.41 C ATOM 689 CG TYR A 45 -5.790 -6.631 1.583 1.00 53.53 C ATOM 690 CD1 TYR A 45 -5.465 -5.753 2.611 1.00 70.25 C ATOM 691 CD2 TYR A 45 -6.318 -7.871 1.923 1.00 52.24 C ATOM 692 CE1 TYR A 45 -5.660 -6.101 3.934 1.00 65.31 C ATOM 693 CE2 TYR A 45 -6.516 -8.226 3.243 1.00 41.33 C ATOM 694 CZ TYR A 45 -6.186 -7.338 4.244 1.00 33.43 C ATOM 695 OH TYR A 45 -6.379 -7.688 5.561 1.00 11.41 O ATOM 0 H TYR A 45 -7.957 -5.867 -0.442 1.00 53.52 H new ATOM 0 HA TYR A 45 -5.902 -4.171 0.590 1.00 15.33 H new ATOM 0 HB2 TYR A 45 -6.050 -6.993 -0.503 1.00 32.41 H new ATOM 0 HB3 TYR A 45 -4.510 -6.269 -0.084 1.00 32.41 H new ATOM 0 HD1 TYR A 45 -5.054 -4.784 2.372 1.00 70.25 H new ATOM 0 HD2 TYR A 45 -6.578 -8.569 1.141 1.00 52.24 H new ATOM 0 HE1 TYR A 45 -5.402 -5.408 4.721 1.00 65.31 H new ATOM 0 HE2 TYR A 45 -6.927 -9.194 3.489 1.00 41.33 H new ATOM 0 HH TYR A 45 -6.758 -8.591 5.607 1.00 11.41 H new ATOM 705 N LYS A 46 -5.781 -4.997 -2.615 1.00 75.13 N ATOM 706 CA LYS A 46 -5.222 -4.609 -3.903 1.00 2.42 C ATOM 707 C LYS A 46 -5.438 -3.121 -4.164 1.00 23.34 C ATOM 708 O LYS A 46 -4.780 -2.531 -5.020 1.00 63.34 O ATOM 709 CB LYS A 46 -5.856 -5.431 -5.026 1.00 64.33 C ATOM 710 CG LYS A 46 -5.051 -6.661 -5.408 1.00 71.40 C ATOM 711 CD LYS A 46 -5.845 -7.589 -6.314 1.00 44.32 C ATOM 712 CE LYS A 46 -5.280 -9.001 -6.300 1.00 45.31 C ATOM 713 NZ LYS A 46 -4.254 -9.197 -7.361 1.00 74.42 N ATOM 0 H LYS A 46 -6.419 -5.791 -2.656 1.00 75.13 H new ATOM 0 HA LYS A 46 -4.150 -4.804 -3.879 1.00 2.42 H new ATOM 0 HB2 LYS A 46 -6.854 -5.742 -4.718 1.00 64.33 H new ATOM 0 HB3 LYS A 46 -5.976 -4.798 -5.905 1.00 64.33 H new ATOM 0 HG2 LYS A 46 -4.135 -6.355 -5.913 1.00 71.40 H new ATOM 0 HG3 LYS A 46 -4.755 -7.197 -4.507 1.00 71.40 H new ATOM 0 HD2 LYS A 46 -6.886 -7.610 -5.992 1.00 44.32 H new ATOM 0 HD3 LYS A 46 -5.834 -7.202 -7.333 1.00 44.32 H new ATOM 0 HE2 LYS A 46 -4.838 -9.206 -5.325 1.00 45.31 H new ATOM 0 HE3 LYS A 46 -6.089 -9.718 -6.440 1.00 45.31 H new ATOM 0 HZ1 LYS A 46 -3.893 -10.171 -7.319 1.00 74.42 H new ATOM 0 HZ2 LYS A 46 -4.682 -9.026 -8.293 1.00 74.42 H new ATOM 0 HZ3 LYS A 46 -3.470 -8.530 -7.213 1.00 74.42 H new ATOM 727 N GLN A 47 -6.361 -2.523 -3.419 1.00 41.35 N ATOM 728 CA GLN A 47 -6.661 -1.104 -3.570 1.00 55.43 C ATOM 729 C GLN A 47 -5.861 -0.268 -2.576 1.00 61.05 C ATOM 730 O GLN A 47 -5.067 0.587 -2.966 1.00 55.52 O ATOM 731 CB GLN A 47 -8.158 -0.854 -3.376 1.00 2.04 C ATOM 732 CG GLN A 47 -9.030 -1.549 -4.408 1.00 22.41 C ATOM 733 CD GLN A 47 -10.008 -0.604 -5.077 1.00 54.43 C ATOM 734 OE1 GLN A 47 -9.616 0.277 -5.842 1.00 73.42 O ATOM 735 NE2 GLN A 47 -11.294 -0.783 -4.790 1.00 2.13 N ATOM 0 H GLN A 47 -6.914 -2.998 -2.705 1.00 41.35 H new ATOM 0 HA GLN A 47 -6.377 -0.805 -4.579 1.00 55.43 H new ATOM 0 HB2 GLN A 47 -8.448 -1.192 -2.381 1.00 2.04 H new ATOM 0 HB3 GLN A 47 -8.347 0.219 -3.416 1.00 2.04 H new ATOM 0 HG2 GLN A 47 -8.395 -2.005 -5.167 1.00 22.41 H new ATOM 0 HG3 GLN A 47 -9.582 -2.356 -3.927 1.00 22.41 H new ATOM 0 HE21 GLN A 47 -11.575 -1.526 -4.150 1.00 2.13 H new ATOM 0 HE22 GLN A 47 -11.999 -0.177 -5.210 1.00 2.13 H new ATOM 744 N GLY A 48 -6.074 -0.524 -1.289 1.00 60.12 N ATOM 745 CA GLY A 48 -5.365 0.212 -0.258 1.00 41.45 C ATOM 746 C GLY A 48 -3.868 0.234 -0.488 1.00 21.31 C ATOM 747 O GLY A 48 -3.181 1.162 -0.062 1.00 11.44 O ATOM 0 H GLY A 48 -6.725 -1.228 -0.942 1.00 60.12 H new ATOM 0 HA2 GLY A 48 -5.739 1.235 -0.224 1.00 41.45 H new ATOM 0 HA3 GLY A 48 -5.574 -0.237 0.713 1.00 41.45 H new ATOM 751 N ILE A 49 -3.359 -0.794 -1.159 1.00 52.32 N ATOM 752 CA ILE A 49 -1.933 -0.889 -1.442 1.00 10.02 C ATOM 753 C ILE A 49 -1.526 0.074 -2.552 1.00 41.54 C ATOM 754 O ILE A 49 -0.415 0.601 -2.556 1.00 34.11 O ATOM 755 CB ILE A 49 -1.534 -2.320 -1.850 1.00 60.00 C ATOM 756 CG1 ILE A 49 -1.629 -3.263 -0.647 1.00 3.41 C ATOM 757 CG2 ILE A 49 -0.127 -2.334 -2.429 1.00 64.53 C ATOM 758 CD1 ILE A 49 -1.935 -4.694 -1.024 1.00 41.24 C ATOM 0 H ILE A 49 -3.913 -1.572 -1.516 1.00 52.32 H new ATOM 0 HA ILE A 49 -1.412 -0.622 -0.523 1.00 10.02 H new ATOM 0 HB ILE A 49 -2.226 -2.668 -2.617 1.00 60.00 H new ATOM 0 HG12 ILE A 49 -0.688 -3.234 -0.098 1.00 3.41 H new ATOM 0 HG13 ILE A 49 -2.404 -2.900 0.028 1.00 3.41 H new ATOM 0 HG21 ILE A 49 0.140 -3.352 -2.712 1.00 64.53 H new ATOM 0 HG22 ILE A 49 -0.089 -1.691 -3.308 1.00 64.53 H new ATOM 0 HG23 ILE A 49 0.578 -1.969 -1.682 1.00 64.53 H new ATOM 0 HD11 ILE A 49 -1.987 -5.304 -0.123 1.00 41.24 H new ATOM 0 HD12 ILE A 49 -2.890 -4.736 -1.547 1.00 41.24 H new ATOM 0 HD13 ILE A 49 -1.148 -5.075 -1.675 1.00 41.24 H new ATOM 770 N GLY A 50 -2.438 0.302 -3.494 1.00 42.03 N ATOM 771 CA GLY A 50 -2.157 1.204 -4.596 1.00 72.41 C ATOM 772 C GLY A 50 -2.024 2.645 -4.146 1.00 12.41 C ATOM 773 O GLY A 50 -1.208 3.398 -4.679 1.00 11.13 O ATOM 0 H GLY A 50 -3.366 -0.122 -3.513 1.00 42.03 H new ATOM 0 HA2 GLY A 50 -1.236 0.894 -5.089 1.00 72.41 H new ATOM 0 HA3 GLY A 50 -2.955 1.130 -5.335 1.00 72.41 H new ATOM 777 N HIS A 51 -2.831 3.033 -3.163 1.00 34.34 N ATOM 778 CA HIS A 51 -2.802 4.396 -2.642 1.00 74.41 C ATOM 779 C HIS A 51 -1.534 4.639 -1.828 1.00 43.20 C ATOM 780 O HIS A 51 -0.942 5.717 -1.892 1.00 34.40 O ATOM 781 CB HIS A 51 -4.035 4.660 -1.777 1.00 72.03 C ATOM 782 CG HIS A 51 -5.304 4.778 -2.563 1.00 43.05 C ATOM 783 ND1 HIS A 51 -5.826 5.987 -2.972 1.00 2.45 N ATOM 784 CD2 HIS A 51 -6.156 3.830 -3.018 1.00 44.13 C ATOM 785 CE1 HIS A 51 -6.945 5.778 -3.642 1.00 23.22 C ATOM 786 NE2 HIS A 51 -7.167 4.476 -3.685 1.00 61.22 N ATOM 0 H HIS A 51 -3.513 2.423 -2.711 1.00 34.34 H new ATOM 0 HA HIS A 51 -2.807 5.083 -3.488 1.00 74.41 H new ATOM 0 HB2 HIS A 51 -4.140 3.853 -1.052 1.00 72.03 H new ATOM 0 HB3 HIS A 51 -3.881 5.579 -1.211 1.00 72.03 H new ATOM 0 HD2 HIS A 51 -6.059 2.763 -2.882 1.00 44.13 H new ATOM 0 HE1 HIS A 51 -7.572 6.541 -4.080 1.00 23.22 H new ATOM 0 HE2 HIS A 51 -7.961 4.024 -4.140 1.00 61.22 H new ATOM 795 N LEU A 52 -1.124 3.632 -1.065 1.00 42.00 N ATOM 796 CA LEU A 52 0.073 3.737 -0.239 1.00 25.24 C ATOM 797 C LEU A 52 1.257 4.244 -1.057 1.00 10.21 C ATOM 798 O LEU A 52 1.793 5.320 -0.791 1.00 24.54 O ATOM 799 CB LEU A 52 0.412 2.378 0.379 1.00 3.55 C ATOM 800 CG LEU A 52 -0.483 1.926 1.535 1.00 23.22 C ATOM 801 CD1 LEU A 52 -0.355 0.426 1.752 1.00 22.12 C ATOM 802 CD2 LEU A 52 -0.132 2.683 2.807 1.00 34.13 C ATOM 0 H LEU A 52 -1.603 2.734 -1.001 1.00 42.00 H new ATOM 0 HA LEU A 52 -0.128 4.453 0.558 1.00 25.24 H new ATOM 0 HB2 LEU A 52 0.368 1.623 -0.406 1.00 3.55 H new ATOM 0 HB3 LEU A 52 1.442 2.409 0.734 1.00 3.55 H new ATOM 0 HG LEU A 52 -1.519 2.148 1.278 1.00 23.22 H new ATOM 0 HD11 LEU A 52 -0.998 0.122 2.578 1.00 22.12 H new ATOM 0 HD12 LEU A 52 -0.655 -0.100 0.846 1.00 22.12 H new ATOM 0 HD13 LEU A 52 0.680 0.180 1.988 1.00 22.12 H new ATOM 0 HD21 LEU A 52 -0.778 2.349 3.619 1.00 34.13 H new ATOM 0 HD22 LEU A 52 0.909 2.491 3.069 1.00 34.13 H new ATOM 0 HD23 LEU A 52 -0.275 3.752 2.646 1.00 34.13 H new ATOM 814 N LEU A 53 1.659 3.463 -2.054 1.00 52.44 N ATOM 815 CA LEU A 53 2.777 3.835 -2.914 1.00 2.30 C ATOM 816 C LEU A 53 2.620 5.263 -3.426 1.00 11.30 C ATOM 817 O LEU A 53 3.547 6.068 -3.342 1.00 11.40 O ATOM 818 CB LEU A 53 2.883 2.867 -4.093 1.00 1.04 C ATOM 819 CG LEU A 53 2.837 1.379 -3.747 1.00 14.33 C ATOM 820 CD1 LEU A 53 2.871 0.534 -5.010 1.00 44.33 C ATOM 821 CD2 LEU A 53 3.991 1.009 -2.826 1.00 30.22 C ATOM 0 H LEU A 53 1.227 2.569 -2.287 1.00 52.44 H new ATOM 0 HA LEU A 53 3.691 3.780 -2.323 1.00 2.30 H new ATOM 0 HB2 LEU A 53 2.072 3.083 -4.788 1.00 1.04 H new ATOM 0 HB3 LEU A 53 3.816 3.068 -4.619 1.00 1.04 H new ATOM 0 HG LEU A 53 1.902 1.178 -3.225 1.00 14.33 H new ATOM 0 HD11 LEU A 53 2.837 -0.522 -4.742 1.00 44.33 H new ATOM 0 HD12 LEU A 53 2.011 0.778 -5.634 1.00 44.33 H new ATOM 0 HD13 LEU A 53 3.789 0.740 -5.561 1.00 44.33 H new ATOM 0 HD21 LEU A 53 3.942 -0.054 -2.590 1.00 30.22 H new ATOM 0 HD22 LEU A 53 4.937 1.228 -3.322 1.00 30.22 H new ATOM 0 HD23 LEU A 53 3.922 1.588 -1.905 1.00 30.22 H new ATOM 833 N ARG A 54 1.439 5.570 -3.955 1.00 20.03 N ATOM 834 CA ARG A 54 1.160 6.901 -4.479 1.00 42.11 C ATOM 835 C ARG A 54 1.656 7.979 -3.520 1.00 21.33 C ATOM 836 O ARG A 54 2.020 9.078 -3.938 1.00 20.41 O ATOM 837 CB ARG A 54 -0.340 7.072 -4.724 1.00 14.15 C ATOM 838 CG ARG A 54 -0.705 8.401 -5.365 1.00 52.35 C ATOM 839 CD ARG A 54 -2.095 8.357 -5.983 1.00 2.00 C ATOM 840 NE ARG A 54 -2.992 9.339 -5.381 1.00 43.12 N ATOM 841 CZ ARG A 54 -4.269 9.471 -5.720 1.00 55.54 C ATOM 842 NH1 ARG A 54 -4.798 8.688 -6.650 1.00 13.12 N ATOM 843 NH2 ARG A 54 -5.023 10.389 -5.126 1.00 2.33 N ATOM 0 H ARG A 54 0.661 4.915 -4.032 1.00 20.03 H new ATOM 0 HA ARG A 54 1.690 7.009 -5.425 1.00 42.11 H new ATOM 0 HB2 ARG A 54 -0.690 6.262 -5.364 1.00 14.15 H new ATOM 0 HB3 ARG A 54 -0.867 6.979 -3.775 1.00 14.15 H new ATOM 0 HG2 ARG A 54 -0.663 9.192 -4.616 1.00 52.35 H new ATOM 0 HG3 ARG A 54 0.028 8.650 -6.132 1.00 52.35 H new ATOM 0 HD2 ARG A 54 -2.021 8.542 -7.055 1.00 2.00 H new ATOM 0 HD3 ARG A 54 -2.515 7.359 -5.860 1.00 2.00 H new ATOM 0 HE ARG A 54 -2.618 9.957 -4.661 1.00 43.12 H new ATOM 0 HH11 ARG A 54 -4.224 7.981 -7.108 1.00 13.12 H new ATOM 0 HH12 ARG A 54 -5.779 8.793 -6.907 1.00 13.12 H new ATOM 0 HH21 ARG A 54 -4.621 10.993 -4.409 1.00 2.33 H new ATOM 0 HH22 ARG A 54 -6.004 10.490 -5.387 1.00 2.33 H new ATOM 857 N GLY A 55 1.667 7.657 -2.230 1.00 32.33 N ATOM 858 CA GLY A 55 2.120 8.607 -1.231 1.00 2.22 C ATOM 859 C GLY A 55 3.584 8.428 -0.881 1.00 74.12 C ATOM 860 O GLY A 55 4.312 9.406 -0.703 1.00 44.25 O ATOM 0 H GLY A 55 1.370 6.754 -1.859 1.00 32.33 H new ATOM 0 HA2 GLY A 55 1.959 9.620 -1.599 1.00 2.22 H new ATOM 0 HA3 GLY A 55 1.518 8.496 -0.329 1.00 2.22 H new ATOM 864 N ILE A 56 4.018 7.175 -0.780 1.00 12.34 N ATOM 865 CA ILE A 56 5.403 6.872 -0.447 1.00 62.21 C ATOM 866 C ILE A 56 6.302 6.999 -1.672 1.00 3.11 C ATOM 867 O ILE A 56 7.490 6.679 -1.621 1.00 35.55 O ATOM 868 CB ILE A 56 5.545 5.453 0.135 1.00 72.40 C ATOM 869 CG1 ILE A 56 4.464 5.201 1.188 1.00 35.24 C ATOM 870 CG2 ILE A 56 6.931 5.262 0.733 1.00 15.30 C ATOM 871 CD1 ILE A 56 3.782 3.859 1.044 1.00 53.12 C ATOM 0 H ILE A 56 3.429 6.354 -0.924 1.00 12.34 H new ATOM 0 HA ILE A 56 5.713 7.597 0.306 1.00 62.21 H new ATOM 0 HB ILE A 56 5.416 4.730 -0.671 1.00 72.40 H new ATOM 0 HG12 ILE A 56 4.912 5.268 2.180 1.00 35.24 H new ATOM 0 HG13 ILE A 56 3.714 5.989 1.123 1.00 35.24 H new ATOM 0 HG21 ILE A 56 7.016 4.254 1.140 1.00 15.30 H new ATOM 0 HG22 ILE A 56 7.684 5.405 -0.042 1.00 15.30 H new ATOM 0 HG23 ILE A 56 7.087 5.990 1.529 1.00 15.30 H new ATOM 0 HD11 ILE A 56 3.028 3.749 1.823 1.00 53.12 H new ATOM 0 HD12 ILE A 56 3.305 3.796 0.066 1.00 53.12 H new ATOM 0 HD13 ILE A 56 4.521 3.063 1.139 1.00 53.12 H new ATOM 883 N SER A 57 5.728 7.469 -2.775 1.00 5.05 N ATOM 884 CA SER A 57 6.478 7.637 -4.015 1.00 40.41 C ATOM 885 C SER A 57 6.344 9.063 -4.542 1.00 33.12 C ATOM 886 O SER A 57 6.244 9.283 -5.750 1.00 74.35 O ATOM 887 CB SER A 57 5.988 6.642 -5.069 1.00 3.43 C ATOM 888 OG SER A 57 6.375 5.319 -4.742 1.00 45.10 O ATOM 0 H SER A 57 4.747 7.740 -2.836 1.00 5.05 H new ATOM 0 HA SER A 57 7.530 7.444 -3.805 1.00 40.41 H new ATOM 0 HB2 SER A 57 4.902 6.697 -5.148 1.00 3.43 H new ATOM 0 HB3 SER A 57 6.393 6.912 -6.044 1.00 3.43 H new ATOM 0 HG SER A 57 6.048 4.703 -5.430 1.00 45.10 H new ATOM 894 N ILE A 58 6.343 10.027 -3.629 1.00 52.41 N ATOM 895 CA ILE A 58 6.222 11.431 -4.000 1.00 32.32 C ATOM 896 C ILE A 58 7.587 12.034 -4.318 1.00 35.14 C ATOM 897 O ILE A 58 8.082 11.920 -5.439 1.00 10.35 O ATOM 898 CB ILE A 58 5.557 12.255 -2.882 1.00 33.22 C ATOM 899 CG1 ILE A 58 4.074 11.897 -2.769 1.00 42.23 C ATOM 900 CG2 ILE A 58 5.730 13.743 -3.145 1.00 1.45 C ATOM 901 CD1 ILE A 58 3.278 12.223 -4.014 1.00 10.12 C ATOM 0 H ILE A 58 6.425 9.862 -2.626 1.00 52.41 H new ATOM 0 HA ILE A 58 5.593 11.469 -4.890 1.00 32.32 H new ATOM 0 HB ILE A 58 6.043 12.015 -1.936 1.00 33.22 H new ATOM 0 HG12 ILE A 58 3.981 10.832 -2.556 1.00 42.23 H new ATOM 0 HG13 ILE A 58 3.643 12.430 -1.922 1.00 42.23 H new ATOM 0 HG21 ILE A 58 5.254 14.311 -2.346 1.00 1.45 H new ATOM 0 HG22 ILE A 58 6.792 13.985 -3.180 1.00 1.45 H new ATOM 0 HG23 ILE A 58 5.268 14.000 -4.098 1.00 1.45 H new ATOM 0 HD11 ILE A 58 2.235 11.943 -3.863 1.00 10.12 H new ATOM 0 HD12 ILE A 58 3.341 13.292 -4.216 1.00 10.12 H new ATOM 0 HD13 ILE A 58 3.684 11.669 -4.861 1.00 10.12 H new ATOM 1060 N TRP A 70 6.081 20.252 6.102 1.00 64.24 N ATOM 1061 CA TRP A 70 6.427 18.916 5.627 1.00 2.12 C ATOM 1062 C TRP A 70 6.503 17.929 6.787 1.00 45.52 C ATOM 1063 O TRP A 70 6.362 16.723 6.595 1.00 63.21 O ATOM 1064 CB TRP A 70 7.763 18.949 4.882 1.00 43.32 C ATOM 1065 CG TRP A 70 7.628 19.335 3.439 1.00 1.03 C ATOM 1066 CD1 TRP A 70 7.713 20.594 2.916 1.00 22.23 C ATOM 1067 CD2 TRP A 70 7.383 18.456 2.337 1.00 44.30 C ATOM 1068 NE1 TRP A 70 7.536 20.549 1.554 1.00 14.44 N ATOM 1069 CE2 TRP A 70 7.332 19.250 1.174 1.00 30.31 C ATOM 1070 CE3 TRP A 70 7.204 17.075 2.216 1.00 33.13 C ATOM 1071 CZ2 TRP A 70 7.109 18.707 -0.088 1.00 44.20 C ATOM 1072 CZ3 TRP A 70 6.981 16.538 0.964 1.00 4.23 C ATOM 1073 CH2 TRP A 70 6.936 17.353 -0.175 1.00 42.32 C ATOM 0 HA TRP A 70 5.645 18.586 4.944 1.00 2.12 H new ATOM 0 HB2 TRP A 70 8.431 19.653 5.378 1.00 43.32 H new ATOM 0 HB3 TRP A 70 8.231 17.967 4.946 1.00 43.32 H new ATOM 0 HD1 TRP A 70 7.893 21.492 3.488 1.00 22.23 H new ATOM 0 HE1 TRP A 70 7.554 21.354 0.927 1.00 14.44 H new ATOM 0 HE3 TRP A 70 7.240 16.439 3.088 1.00 33.13 H new ATOM 0 HZ2 TRP A 70 7.074 19.333 -0.968 1.00 44.20 H new ATOM 0 HZ3 TRP A 70 6.839 15.472 0.861 1.00 4.23 H new ATOM 0 HH2 TRP A 70 6.761 16.903 -1.141 1.00 42.32 H new ATOM 1084 N GLU A 71 6.724 18.451 7.990 1.00 40.31 N ATOM 1085 CA GLU A 71 6.818 17.613 9.180 1.00 23.53 C ATOM 1086 C GLU A 71 5.682 16.596 9.219 1.00 61.51 C ATOM 1087 O GLU A 71 5.915 15.388 9.198 1.00 53.42 O ATOM 1088 CB GLU A 71 6.789 18.477 10.442 1.00 42.40 C ATOM 1089 CG GLU A 71 7.759 18.017 11.518 1.00 5.40 C ATOM 1090 CD GLU A 71 7.554 18.737 12.835 1.00 3.33 C ATOM 1091 OE1 GLU A 71 6.390 18.843 13.278 1.00 2.34 O ATOM 1092 OE2 GLU A 71 8.554 19.196 13.424 1.00 65.44 O ATOM 0 H GLU A 71 6.841 19.449 8.166 1.00 40.31 H new ATOM 0 HA GLU A 71 7.764 17.073 9.140 1.00 23.53 H new ATOM 0 HB2 GLU A 71 7.021 19.507 10.172 1.00 42.40 H new ATOM 0 HB3 GLU A 71 5.778 18.474 10.851 1.00 42.40 H new ATOM 0 HG2 GLU A 71 7.642 16.944 11.673 1.00 5.40 H new ATOM 0 HG3 GLU A 71 8.781 18.180 11.174 1.00 5.40 H new ATOM 1100 N SER A 72 4.451 17.094 9.278 1.00 43.14 N ATOM 1101 CA SER A 72 3.277 16.230 9.325 1.00 14.51 C ATOM 1102 C SER A 72 3.283 15.242 8.162 1.00 75.12 C ATOM 1103 O SER A 72 2.930 14.074 8.324 1.00 35.25 O ATOM 1104 CB SER A 72 1.998 17.068 9.291 1.00 51.42 C ATOM 1105 OG SER A 72 1.630 17.489 10.593 1.00 40.32 O ATOM 0 H SER A 72 4.241 18.092 9.294 1.00 43.14 H new ATOM 0 HA SER A 72 3.308 15.667 10.258 1.00 14.51 H new ATOM 0 HB2 SER A 72 2.147 17.939 8.652 1.00 51.42 H new ATOM 0 HB3 SER A 72 1.189 16.485 8.852 1.00 51.42 H new ATOM 0 HG SER A 72 0.811 18.024 10.544 1.00 40.32 H new ATOM 1111 N ALA A 73 3.685 15.720 6.990 1.00 33.23 N ATOM 1112 CA ALA A 73 3.739 14.881 5.800 1.00 64.31 C ATOM 1113 C ALA A 73 4.734 13.739 5.978 1.00 1.34 C ATOM 1114 O ALA A 73 4.538 12.644 5.452 1.00 34.41 O ATOM 1115 CB ALA A 73 4.102 15.715 4.581 1.00 2.11 C ATOM 0 H ALA A 73 3.978 16.685 6.839 1.00 33.23 H new ATOM 0 HA ALA A 73 2.751 14.447 5.647 1.00 64.31 H new ATOM 0 HB1 ALA A 73 4.139 15.075 3.700 1.00 2.11 H new ATOM 0 HB2 ALA A 73 3.351 16.491 4.435 1.00 2.11 H new ATOM 0 HB3 ALA A 73 5.077 16.178 4.734 1.00 2.11 H new ATOM 1121 N ARG A 74 5.803 14.004 6.721 1.00 31.15 N ATOM 1122 CA ARG A 74 6.832 12.998 6.966 1.00 15.34 C ATOM 1123 C ARG A 74 6.377 12.006 8.033 1.00 75.02 C ATOM 1124 O ARG A 74 6.906 10.899 8.129 1.00 0.11 O ATOM 1125 CB ARG A 74 8.136 13.668 7.402 1.00 4.23 C ATOM 1126 CG ARG A 74 8.966 14.197 6.243 1.00 54.33 C ATOM 1127 CD ARG A 74 9.714 15.463 6.627 1.00 42.40 C ATOM 1128 NE ARG A 74 10.809 15.752 5.703 1.00 70.21 N ATOM 1129 CZ ARG A 74 12.021 15.218 5.812 1.00 20.21 C ATOM 1130 NH1 ARG A 74 12.290 14.371 6.796 1.00 10.24 N ATOM 1131 NH2 ARG A 74 12.965 15.529 4.934 1.00 5.10 N ATOM 0 H ARG A 74 5.980 14.906 7.164 1.00 31.15 H new ATOM 0 HA ARG A 74 7.003 12.455 6.037 1.00 15.34 H new ATOM 0 HB2 ARG A 74 7.903 14.492 8.077 1.00 4.23 H new ATOM 0 HB3 ARG A 74 8.732 12.951 7.967 1.00 4.23 H new ATOM 0 HG2 ARG A 74 9.677 13.435 5.926 1.00 54.33 H new ATOM 0 HG3 ARG A 74 8.316 14.401 5.392 1.00 54.33 H new ATOM 0 HD2 ARG A 74 9.020 16.304 6.642 1.00 42.40 H new ATOM 0 HD3 ARG A 74 10.110 15.358 7.637 1.00 42.40 H new ATOM 0 HE ARG A 74 10.634 16.398 4.933 1.00 70.21 H new ATOM 0 HH11 ARG A 74 11.566 14.128 7.472 1.00 10.24 H new ATOM 0 HH12 ARG A 74 13.221 13.963 6.877 1.00 10.24 H new ATOM 0 HH21 ARG A 74 12.761 16.178 4.174 1.00 5.10 H new ATOM 0 HH22 ARG A 74 13.895 15.119 5.018 1.00 5.10 H new ATOM 1145 N GLN A 75 5.394 12.411 8.831 1.00 61.32 N ATOM 1146 CA GLN A 75 4.870 11.556 9.890 1.00 12.53 C ATOM 1147 C GLN A 75 3.831 10.583 9.341 1.00 41.12 C ATOM 1148 O GLN A 75 3.857 9.393 9.650 1.00 54.20 O ATOM 1149 CB GLN A 75 4.252 12.407 11.001 1.00 61.11 C ATOM 1150 CG GLN A 75 5.208 12.698 12.147 1.00 13.25 C ATOM 1151 CD GLN A 75 4.555 12.544 13.506 1.00 63.13 C ATOM 1152 OE1 GLN A 75 4.995 11.740 14.330 1.00 13.50 O ATOM 1153 NE2 GLN A 75 3.501 13.313 13.748 1.00 73.30 N ATOM 0 H GLN A 75 4.945 13.324 8.765 1.00 61.32 H new ATOM 0 HA GLN A 75 5.699 10.980 10.301 1.00 12.53 H new ATOM 0 HB2 GLN A 75 3.909 13.350 10.576 1.00 61.11 H new ATOM 0 HB3 GLN A 75 3.373 11.895 11.393 1.00 61.11 H new ATOM 0 HG2 GLN A 75 6.063 12.026 12.081 1.00 13.25 H new ATOM 0 HG3 GLN A 75 5.592 13.713 12.046 1.00 13.25 H new ATOM 0 HE21 GLN A 75 3.171 13.965 13.036 1.00 73.30 H new ATOM 0 HE22 GLN A 75 3.021 13.252 14.646 1.00 73.30 H new ATOM 1162 N MET A 76 2.918 11.100 8.526 1.00 41.22 N ATOM 1163 CA MET A 76 1.871 10.276 7.933 1.00 73.04 C ATOM 1164 C MET A 76 2.469 9.206 7.024 1.00 64.20 C ATOM 1165 O MET A 76 1.953 8.092 6.942 1.00 71.45 O ATOM 1166 CB MET A 76 0.893 11.147 7.140 1.00 23.30 C ATOM 1167 CG MET A 76 0.614 12.491 7.790 1.00 15.11 C ATOM 1168 SD MET A 76 -1.150 12.827 7.961 1.00 41.34 S ATOM 1169 CE MET A 76 -1.420 13.931 6.576 1.00 71.22 C ATOM 0 H MET A 76 2.882 12.084 8.261 1.00 41.22 H new ATOM 0 HA MET A 76 1.333 9.781 8.741 1.00 73.04 H new ATOM 0 HB2 MET A 76 1.295 11.312 6.140 1.00 23.30 H new ATOM 0 HB3 MET A 76 -0.047 10.608 7.021 1.00 23.30 H new ATOM 0 HG2 MET A 76 1.082 12.519 8.774 1.00 15.11 H new ATOM 0 HG3 MET A 76 1.074 13.280 7.196 1.00 15.11 H new ATOM 0 HE1 MET A 76 -2.468 14.228 6.547 1.00 71.22 H new ATOM 0 HE2 MET A 76 -0.795 14.817 6.689 1.00 71.22 H new ATOM 0 HE3 MET A 76 -1.162 13.421 5.648 1.00 71.22 H new ATOM 1179 N GLN A 77 3.558 9.554 6.346 1.00 52.23 N ATOM 1180 CA GLN A 77 4.224 8.623 5.443 1.00 10.12 C ATOM 1181 C GLN A 77 4.787 7.431 6.210 1.00 72.34 C ATOM 1182 O GLN A 77 4.547 6.279 5.847 1.00 33.12 O ATOM 1183 CB GLN A 77 5.347 9.332 4.683 1.00 74.53 C ATOM 1184 CG GLN A 77 5.029 9.572 3.216 1.00 23.54 C ATOM 1185 CD GLN A 77 6.273 9.608 2.349 1.00 72.42 C ATOM 1186 OE1 GLN A 77 7.323 9.088 2.729 1.00 33.32 O ATOM 1187 NE2 GLN A 77 6.160 10.220 1.176 1.00 30.24 N ATOM 0 H GLN A 77 3.997 10.473 6.405 1.00 52.23 H new ATOM 0 HA GLN A 77 3.486 8.257 4.729 1.00 10.12 H new ATOM 0 HB2 GLN A 77 5.552 10.289 5.163 1.00 74.53 H new ATOM 0 HB3 GLN A 77 6.257 8.737 4.757 1.00 74.53 H new ATOM 0 HG2 GLN A 77 4.364 8.786 2.859 1.00 23.54 H new ATOM 0 HG3 GLN A 77 4.492 10.515 3.114 1.00 23.54 H new ATOM 0 HE21 GLN A 77 5.270 10.637 0.902 1.00 30.24 H new ATOM 0 HE22 GLN A 77 6.963 10.273 0.549 1.00 30.24 H new ATOM 1196 N GLN A 78 5.537 7.715 7.270 1.00 73.43 N ATOM 1197 CA GLN A 78 6.135 6.664 8.086 1.00 12.51 C ATOM 1198 C GLN A 78 5.079 5.662 8.541 1.00 75.20 C ATOM 1199 O GLN A 78 5.339 4.461 8.617 1.00 62.12 O ATOM 1200 CB GLN A 78 6.836 7.272 9.302 1.00 51.01 C ATOM 1201 CG GLN A 78 7.750 6.296 10.027 1.00 13.32 C ATOM 1202 CD GLN A 78 8.093 6.754 11.432 1.00 71.53 C ATOM 1203 OE1 GLN A 78 7.268 6.673 12.342 1.00 21.20 O ATOM 1204 NE2 GLN A 78 9.316 7.235 11.614 1.00 35.44 N ATOM 0 H GLN A 78 5.745 8.663 7.584 1.00 73.43 H new ATOM 0 HA GLN A 78 6.870 6.138 7.477 1.00 12.51 H new ATOM 0 HB2 GLN A 78 7.420 8.134 8.981 1.00 51.01 H new ATOM 0 HB3 GLN A 78 6.083 7.639 10.000 1.00 51.01 H new ATOM 0 HG2 GLN A 78 7.268 5.319 10.074 1.00 13.32 H new ATOM 0 HG3 GLN A 78 8.669 6.171 9.455 1.00 13.32 H new ATOM 0 HE21 GLN A 78 9.967 7.283 10.830 1.00 35.44 H new ATOM 0 HE22 GLN A 78 9.605 7.556 12.538 1.00 35.44 H new ATOM 1213 N LYS A 79 3.886 6.164 8.845 1.00 74.30 N ATOM 1214 CA LYS A 79 2.790 5.312 9.292 1.00 42.34 C ATOM 1215 C LYS A 79 2.338 4.376 8.176 1.00 13.41 C ATOM 1216 O LYS A 79 1.925 3.244 8.432 1.00 44.32 O ATOM 1217 CB LYS A 79 1.613 6.169 9.763 1.00 75.52 C ATOM 1218 CG LYS A 79 0.836 5.553 10.915 1.00 53.41 C ATOM 1219 CD LYS A 79 0.331 6.616 11.876 1.00 12.12 C ATOM 1220 CE LYS A 79 0.550 6.206 13.325 1.00 51.12 C ATOM 1221 NZ LYS A 79 -0.206 7.076 14.268 1.00 14.12 N ATOM 0 H LYS A 79 3.654 7.156 8.790 1.00 74.30 H new ATOM 0 HA LYS A 79 3.148 4.707 10.125 1.00 42.34 H new ATOM 0 HB2 LYS A 79 1.985 7.147 10.068 1.00 75.52 H new ATOM 0 HB3 LYS A 79 0.935 6.333 8.925 1.00 75.52 H new ATOM 0 HG2 LYS A 79 -0.007 4.984 10.524 1.00 53.41 H new ATOM 0 HG3 LYS A 79 1.474 4.850 11.451 1.00 53.41 H new ATOM 0 HD2 LYS A 79 0.845 7.558 11.681 1.00 12.12 H new ATOM 0 HD3 LYS A 79 -0.731 6.790 11.702 1.00 12.12 H new ATOM 0 HE2 LYS A 79 0.241 5.170 13.460 1.00 51.12 H new ATOM 0 HE3 LYS A 79 1.613 6.254 13.559 1.00 51.12 H new ATOM 0 HZ1 LYS A 79 -0.030 6.764 15.245 1.00 14.12 H new ATOM 0 HZ2 LYS A 79 0.107 8.062 14.158 1.00 14.12 H new ATOM 0 HZ3 LYS A 79 -1.223 7.010 14.061 1.00 14.12 H new ATOM 1235 N MET A 80 2.419 4.854 6.940 1.00 23.53 N ATOM 1236 CA MET A 80 2.021 4.058 5.785 1.00 70.01 C ATOM 1237 C MET A 80 3.078 3.008 5.456 1.00 45.21 C ATOM 1238 O MET A 80 2.755 1.862 5.149 1.00 45.04 O ATOM 1239 CB MET A 80 1.787 4.961 4.572 1.00 42.14 C ATOM 1240 CG MET A 80 0.343 5.416 4.422 1.00 22.51 C ATOM 1241 SD MET A 80 -0.044 5.956 2.746 1.00 64.55 S ATOM 1242 CE MET A 80 0.897 7.477 2.654 1.00 1.41 C ATOM 0 H MET A 80 2.757 5.789 6.712 1.00 23.53 H new ATOM 0 HA MET A 80 1.091 3.546 6.032 1.00 70.01 H new ATOM 0 HB2 MET A 80 2.429 5.838 4.653 1.00 42.14 H new ATOM 0 HB3 MET A 80 2.087 4.428 3.670 1.00 42.14 H new ATOM 0 HG2 MET A 80 -0.322 4.598 4.699 1.00 22.51 H new ATOM 0 HG3 MET A 80 0.150 6.233 5.117 1.00 22.51 H new ATOM 0 HE1 MET A 80 0.598 8.037 1.768 1.00 1.41 H new ATOM 0 HE2 MET A 80 0.706 8.077 3.544 1.00 1.41 H new ATOM 0 HE3 MET A 80 1.960 7.244 2.595 1.00 1.41 H new ATOM 1252 N LYS A 81 4.343 3.410 5.521 1.00 14.22 N ATOM 1253 CA LYS A 81 5.449 2.505 5.232 1.00 64.01 C ATOM 1254 C LYS A 81 5.440 1.312 6.183 1.00 52.24 C ATOM 1255 O LYS A 81 5.909 0.229 5.838 1.00 73.00 O ATOM 1256 CB LYS A 81 6.784 3.246 5.341 1.00 43.35 C ATOM 1257 CG LYS A 81 7.193 3.953 4.061 1.00 50.44 C ATOM 1258 CD LYS A 81 8.667 4.320 4.073 1.00 63.11 C ATOM 1259 CE LYS A 81 8.899 5.715 3.514 1.00 33.01 C ATOM 1260 NZ LYS A 81 10.330 5.947 3.175 1.00 51.01 N ATOM 0 H LYS A 81 4.628 4.357 5.771 1.00 14.22 H new ATOM 0 HA LYS A 81 5.326 2.137 4.213 1.00 64.01 H new ATOM 0 HB2 LYS A 81 6.719 3.978 6.146 1.00 43.35 H new ATOM 0 HB3 LYS A 81 7.563 2.536 5.619 1.00 43.35 H new ATOM 0 HG2 LYS A 81 6.984 3.309 3.206 1.00 50.44 H new ATOM 0 HG3 LYS A 81 6.594 4.855 3.935 1.00 50.44 H new ATOM 0 HD2 LYS A 81 9.048 4.268 5.093 1.00 63.11 H new ATOM 0 HD3 LYS A 81 9.229 3.594 3.486 1.00 63.11 H new ATOM 0 HE2 LYS A 81 8.288 5.855 2.623 1.00 33.01 H new ATOM 0 HE3 LYS A 81 8.574 6.457 4.243 1.00 33.01 H new ATOM 0 HZ1 LYS A 81 10.446 6.909 2.797 1.00 51.01 H new ATOM 0 HZ2 LYS A 81 10.911 5.839 4.030 1.00 51.01 H new ATOM 0 HZ3 LYS A 81 10.634 5.256 2.460 1.00 51.01 H new ATOM 1274 N GLU A 82 4.900 1.520 7.381 1.00 72.04 N ATOM 1275 CA GLU A 82 4.829 0.461 8.380 1.00 73.42 C ATOM 1276 C GLU A 82 3.612 -0.430 8.144 1.00 1.54 C ATOM 1277 O GLU A 82 3.670 -1.645 8.334 1.00 51.14 O ATOM 1278 CB GLU A 82 4.773 1.059 9.786 1.00 14.40 C ATOM 1279 CG GLU A 82 6.109 1.589 10.277 1.00 1.01 C ATOM 1280 CD GLU A 82 6.617 0.848 11.498 1.00 24.33 C ATOM 1281 OE1 GLU A 82 6.538 1.412 12.609 1.00 42.23 O ATOM 1282 OE2 GLU A 82 7.097 -0.295 11.342 1.00 21.30 O ATOM 0 H GLU A 82 4.506 2.411 7.682 1.00 72.04 H new ATOM 0 HA GLU A 82 5.727 -0.150 8.289 1.00 73.42 H new ATOM 0 HB2 GLU A 82 4.044 1.869 9.798 1.00 14.40 H new ATOM 0 HB3 GLU A 82 4.416 0.299 10.481 1.00 14.40 H new ATOM 0 HG2 GLU A 82 6.844 1.509 9.476 1.00 1.01 H new ATOM 0 HG3 GLU A 82 6.010 2.648 10.514 1.00 1.01 H new ATOM 1290 N THR A 83 2.508 0.185 7.731 1.00 4.11 N ATOM 1291 CA THR A 83 1.276 -0.549 7.471 1.00 2.40 C ATOM 1292 C THR A 83 1.323 -1.238 6.113 1.00 73.13 C ATOM 1293 O THR A 83 0.567 -2.176 5.854 1.00 71.22 O ATOM 1294 CB THR A 83 0.048 0.380 7.519 1.00 74.02 C ATOM 1295 OG1 THR A 83 -0.532 0.357 8.828 1.00 34.10 O ATOM 1296 CG2 THR A 83 -0.991 -0.043 6.491 1.00 1.35 C ATOM 0 H THR A 83 2.442 1.190 7.569 1.00 4.11 H new ATOM 0 HA THR A 83 1.185 -1.301 8.255 1.00 2.40 H new ATOM 0 HB THR A 83 0.376 1.393 7.285 1.00 74.02 H new ATOM 0 HG1 THR A 83 -1.101 1.146 8.948 1.00 34.10 H new ATOM 0 HG21 THR A 83 -1.849 0.627 6.544 1.00 1.35 H new ATOM 0 HG22 THR A 83 -0.555 0.003 5.493 1.00 1.35 H new ATOM 0 HG23 THR A 83 -1.314 -1.063 6.699 1.00 1.35 H new ATOM 1304 N LEU A 84 2.217 -0.772 5.248 1.00 44.53 N ATOM 1305 CA LEU A 84 2.363 -1.346 3.915 1.00 4.34 C ATOM 1306 C LEU A 84 2.929 -2.761 3.989 1.00 14.24 C ATOM 1307 O LEU A 84 2.256 -3.727 3.635 1.00 44.55 O ATOM 1308 CB LEU A 84 3.274 -0.465 3.056 1.00 71.55 C ATOM 1309 CG LEU A 84 2.973 -0.449 1.558 1.00 22.32 C ATOM 1310 CD1 LEU A 84 4.065 0.293 0.802 1.00 71.41 C ATOM 1311 CD2 LEU A 84 2.825 -1.868 1.028 1.00 64.43 C ATOM 0 H LEU A 84 2.852 0.002 5.446 1.00 44.53 H new ATOM 0 HA LEU A 84 1.375 -1.393 3.457 1.00 4.34 H new ATOM 0 HB2 LEU A 84 3.214 0.557 3.429 1.00 71.55 H new ATOM 0 HB3 LEU A 84 4.303 -0.796 3.196 1.00 71.55 H new ATOM 0 HG LEU A 84 2.030 0.076 1.402 1.00 22.32 H new ATOM 0 HD11 LEU A 84 3.834 0.294 -0.263 1.00 71.41 H new ATOM 0 HD12 LEU A 84 4.123 1.320 1.162 1.00 71.41 H new ATOM 0 HD13 LEU A 84 5.022 -0.203 0.965 1.00 71.41 H new ATOM 0 HD21 LEU A 84 2.611 -1.837 -0.040 1.00 64.43 H new ATOM 0 HD22 LEU A 84 3.751 -2.418 1.197 1.00 64.43 H new ATOM 0 HD23 LEU A 84 2.007 -2.367 1.548 1.00 64.43 H new ATOM 1323 N GLN A 85 4.168 -2.873 4.457 1.00 41.14 N ATOM 1324 CA GLN A 85 4.823 -4.170 4.581 1.00 44.33 C ATOM 1325 C GLN A 85 3.956 -5.144 5.370 1.00 54.25 C ATOM 1326 O GLN A 85 4.142 -6.359 5.294 1.00 14.32 O ATOM 1327 CB GLN A 85 6.184 -4.015 5.259 1.00 32.20 C ATOM 1328 CG GLN A 85 6.214 -2.930 6.323 1.00 72.01 C ATOM 1329 CD GLN A 85 7.400 -3.061 7.258 1.00 0.25 C ATOM 1330 OE1 GLN A 85 8.405 -2.364 7.107 1.00 73.54 O ATOM 1331 NE2 GLN A 85 7.290 -3.957 8.232 1.00 30.23 N ATOM 0 H GLN A 85 4.738 -2.082 4.756 1.00 41.14 H new ATOM 0 HA GLN A 85 4.969 -4.572 3.579 1.00 44.33 H new ATOM 0 HB2 GLN A 85 6.465 -4.965 5.713 1.00 32.20 H new ATOM 0 HB3 GLN A 85 6.934 -3.790 4.501 1.00 32.20 H new ATOM 0 HG2 GLN A 85 6.244 -1.953 5.840 1.00 72.01 H new ATOM 0 HG3 GLN A 85 5.292 -2.970 6.904 1.00 72.01 H new ATOM 0 HE21 GLN A 85 6.439 -4.513 8.320 1.00 30.23 H new ATOM 0 HE22 GLN A 85 8.056 -4.089 8.892 1.00 30.23 H new ATOM 1340 N ASN A 86 3.007 -4.604 6.129 1.00 75.12 N ATOM 1341 CA ASN A 86 2.111 -5.425 6.935 1.00 64.50 C ATOM 1342 C ASN A 86 0.886 -5.846 6.127 1.00 15.51 C ATOM 1343 O ASN A 86 0.299 -6.900 6.375 1.00 24.12 O ATOM 1344 CB ASN A 86 1.674 -4.663 8.187 1.00 74.31 C ATOM 1345 CG ASN A 86 2.223 -5.279 9.460 1.00 31.34 C ATOM 1346 OD1 ASN A 86 2.644 -6.437 9.472 1.00 42.53 O ATOM 1347 ND2 ASN A 86 2.221 -4.506 10.539 1.00 20.32 N ATOM 0 H ASN A 86 2.839 -3.601 6.202 1.00 75.12 H new ATOM 0 HA ASN A 86 2.652 -6.322 7.236 1.00 64.50 H new ATOM 0 HB2 ASN A 86 2.008 -3.628 8.114 1.00 74.31 H new ATOM 0 HB3 ASN A 86 0.585 -4.644 8.236 1.00 74.31 H new ATOM 0 HD21 ASN A 86 2.578 -4.865 11.424 1.00 20.32 H new ATOM 0 HD22 ASN A 86 1.863 -3.553 10.483 1.00 20.32 H new ATOM 1354 N VAL A 87 0.507 -5.016 5.162 1.00 15.42 N ATOM 1355 CA VAL A 87 -0.647 -5.302 4.318 1.00 43.01 C ATOM 1356 C VAL A 87 -0.265 -6.209 3.155 1.00 65.45 C ATOM 1357 O VAL A 87 -0.821 -7.296 2.992 1.00 21.34 O ATOM 1358 CB VAL A 87 -1.271 -4.008 3.762 1.00 3.12 C ATOM 1359 CG1 VAL A 87 -2.184 -4.316 2.585 1.00 54.34 C ATOM 1360 CG2 VAL A 87 -2.027 -3.269 4.856 1.00 24.13 C ATOM 0 H VAL A 87 0.982 -4.140 4.945 1.00 15.42 H new ATOM 0 HA VAL A 87 -1.380 -5.809 4.945 1.00 43.01 H new ATOM 0 HB VAL A 87 -0.468 -3.362 3.407 1.00 3.12 H new ATOM 0 HG11 VAL A 87 -2.615 -3.389 2.207 1.00 54.34 H new ATOM 0 HG12 VAL A 87 -1.609 -4.798 1.795 1.00 54.34 H new ATOM 0 HG13 VAL A 87 -2.984 -4.982 2.909 1.00 54.34 H new ATOM 0 HG21 VAL A 87 -2.461 -2.357 4.446 1.00 24.13 H new ATOM 0 HG22 VAL A 87 -2.821 -3.907 5.244 1.00 24.13 H new ATOM 0 HG23 VAL A 87 -1.341 -3.013 5.663 1.00 24.13 H new ATOM 1370 N ARG A 88 0.688 -5.756 2.345 1.00 21.23 N ATOM 1371 CA ARG A 88 1.145 -6.527 1.196 1.00 64.55 C ATOM 1372 C ARG A 88 1.264 -8.007 1.546 1.00 52.05 C ATOM 1373 O ARG A 88 0.656 -8.861 0.898 1.00 60.24 O ATOM 1374 CB ARG A 88 2.495 -5.999 0.705 1.00 74.04 C ATOM 1375 CG ARG A 88 2.427 -5.336 -0.662 1.00 12.40 C ATOM 1376 CD ARG A 88 3.746 -4.670 -1.022 1.00 10.21 C ATOM 1377 NE ARG A 88 4.541 -5.489 -1.934 1.00 42.24 N ATOM 1378 CZ ARG A 88 5.860 -5.390 -2.050 1.00 22.13 C ATOM 1379 NH1 ARG A 88 6.530 -4.513 -1.315 1.00 51.42 N ATOM 1380 NH2 ARG A 88 6.514 -6.169 -2.902 1.00 51.14 N ATOM 0 H ARG A 88 1.158 -4.859 2.464 1.00 21.23 H new ATOM 0 HA ARG A 88 0.408 -6.417 0.401 1.00 64.55 H new ATOM 0 HB2 ARG A 88 2.880 -5.281 1.429 1.00 74.04 H new ATOM 0 HB3 ARG A 88 3.206 -6.824 0.665 1.00 74.04 H new ATOM 0 HG2 ARG A 88 2.176 -6.081 -1.417 1.00 12.40 H new ATOM 0 HG3 ARG A 88 1.629 -4.594 -0.669 1.00 12.40 H new ATOM 0 HD2 ARG A 88 3.550 -3.702 -1.482 1.00 10.21 H new ATOM 0 HD3 ARG A 88 4.317 -4.481 -0.113 1.00 10.21 H new ATOM 0 HE ARG A 88 4.056 -6.174 -2.513 1.00 42.24 H new ATOM 0 HH11 ARG A 88 6.032 -3.912 -0.658 1.00 51.42 H new ATOM 0 HH12 ARG A 88 7.543 -4.439 -1.406 1.00 51.42 H new ATOM 0 HH21 ARG A 88 6.003 -6.846 -3.469 1.00 51.14 H new ATOM 0 HH22 ARG A 88 7.527 -6.091 -2.990 1.00 51.14 H new ATOM 1394 N THR A 89 2.050 -8.306 2.576 1.00 54.15 N ATOM 1395 CA THR A 89 2.249 -9.683 3.011 1.00 53.42 C ATOM 1396 C THR A 89 0.931 -10.448 3.037 1.00 41.12 C ATOM 1397 O THR A 89 0.871 -11.614 2.645 1.00 40.41 O ATOM 1398 CB THR A 89 2.891 -9.742 4.410 1.00 20.24 C ATOM 1399 OG1 THR A 89 3.885 -10.773 4.449 1.00 12.32 O ATOM 1400 CG2 THR A 89 1.839 -10.004 5.478 1.00 30.32 C ATOM 0 H THR A 89 2.559 -7.613 3.124 1.00 54.15 H new ATOM 0 HA THR A 89 2.921 -10.148 2.290 1.00 53.42 H new ATOM 0 HB THR A 89 3.359 -8.778 4.612 1.00 20.24 H new ATOM 0 HG1 THR A 89 4.290 -10.803 5.341 1.00 12.32 H new ATOM 0 HG21 THR A 89 2.316 -10.041 6.457 1.00 30.32 H new ATOM 0 HG22 THR A 89 1.100 -9.203 5.465 1.00 30.32 H new ATOM 0 HG23 THR A 89 1.346 -10.956 5.278 1.00 30.32 H new ATOM 1408 N ARG A 90 -0.124 -9.786 3.501 1.00 3.30 N ATOM 1409 CA ARG A 90 -1.441 -10.403 3.577 1.00 12.30 C ATOM 1410 C ARG A 90 -1.982 -10.710 2.184 1.00 23.12 C ATOM 1411 O ARG A 90 -2.315 -11.854 1.873 1.00 24.11 O ATOM 1412 CB ARG A 90 -2.415 -9.490 4.324 1.00 3.10 C ATOM 1413 CG ARG A 90 -1.929 -9.078 5.703 1.00 20.13 C ATOM 1414 CD ARG A 90 -1.589 -10.289 6.558 1.00 0.12 C ATOM 1415 NE ARG A 90 -2.766 -11.105 6.844 1.00 34.52 N ATOM 1416 CZ ARG A 90 -2.740 -12.187 7.615 1.00 62.34 C ATOM 1417 NH1 ARG A 90 -1.604 -12.580 8.173 1.00 24.13 N ATOM 1418 NH2 ARG A 90 -3.853 -12.877 7.828 1.00 30.22 N ATOM 0 H ARG A 90 -0.091 -8.821 3.830 1.00 3.30 H new ATOM 0 HA ARG A 90 -1.341 -11.341 4.123 1.00 12.30 H new ATOM 0 HB2 ARG A 90 -2.590 -8.595 3.728 1.00 3.10 H new ATOM 0 HB3 ARG A 90 -3.373 -9.999 4.423 1.00 3.10 H new ATOM 0 HG2 ARG A 90 -1.049 -8.442 5.605 1.00 20.13 H new ATOM 0 HG3 ARG A 90 -2.698 -8.485 6.199 1.00 20.13 H new ATOM 0 HD2 ARG A 90 -0.843 -10.896 6.046 1.00 0.12 H new ATOM 0 HD3 ARG A 90 -1.142 -9.957 7.495 1.00 0.12 H new ATOM 0 HE ARG A 90 -3.656 -10.829 6.429 1.00 34.52 H new ATOM 0 HH11 ARG A 90 -0.747 -12.052 8.011 1.00 24.13 H new ATOM 0 HH12 ARG A 90 -1.587 -13.411 8.764 1.00 24.13 H new ATOM 0 HH21 ARG A 90 -4.729 -12.577 7.400 1.00 30.22 H new ATOM 0 HH22 ARG A 90 -3.833 -13.708 8.420 1.00 30.22 H new ATOM 1432 N LEU A 91 -2.064 -9.680 1.348 1.00 71.43 N ATOM 1433 CA LEU A 91 -2.565 -9.839 -0.014 1.00 13.04 C ATOM 1434 C LEU A 91 -1.790 -10.923 -0.755 1.00 63.31 C ATOM 1435 O LEU A 91 -2.233 -11.415 -1.792 1.00 22.11 O ATOM 1436 CB LEU A 91 -2.462 -8.515 -0.772 1.00 25.22 C ATOM 1437 CG LEU A 91 -2.994 -8.518 -2.206 1.00 15.11 C ATOM 1438 CD1 LEU A 91 -4.507 -8.675 -2.212 1.00 14.03 C ATOM 1439 CD2 LEU A 91 -2.584 -7.244 -2.931 1.00 71.31 C ATOM 0 H LEU A 91 -1.791 -8.727 1.589 1.00 71.43 H new ATOM 0 HA LEU A 91 -3.611 -10.139 0.042 1.00 13.04 H new ATOM 0 HB2 LEU A 91 -3.001 -7.754 -0.208 1.00 25.22 H new ATOM 0 HB3 LEU A 91 -1.415 -8.213 -0.795 1.00 25.22 H new ATOM 0 HG LEU A 91 -2.559 -9.367 -2.733 1.00 15.11 H new ATOM 0 HD11 LEU A 91 -4.869 -8.675 -3.240 1.00 14.03 H new ATOM 0 HD12 LEU A 91 -4.777 -9.616 -1.732 1.00 14.03 H new ATOM 0 HD13 LEU A 91 -4.961 -7.847 -1.668 1.00 14.03 H new ATOM 0 HD21 LEU A 91 -2.972 -7.264 -3.950 1.00 71.31 H new ATOM 0 HD22 LEU A 91 -2.990 -6.380 -2.405 1.00 71.31 H new ATOM 0 HD23 LEU A 91 -1.497 -7.175 -2.958 1.00 71.31 H new ATOM 1451 N GLU A 92 -0.633 -11.293 -0.213 1.00 51.23 N ATOM 1452 CA GLU A 92 0.201 -12.322 -0.823 1.00 32.33 C ATOM 1453 C GLU A 92 -0.177 -13.708 -0.306 1.00 4.34 C ATOM 1454 O GLU A 92 0.049 -14.714 -0.977 1.00 32.21 O ATOM 1455 CB GLU A 92 1.679 -12.045 -0.540 1.00 5.33 C ATOM 1456 CG GLU A 92 2.391 -11.323 -1.672 1.00 41.34 C ATOM 1457 CD GLU A 92 2.998 -12.275 -2.682 1.00 74.25 C ATOM 1458 OE1 GLU A 92 4.032 -11.920 -3.286 1.00 60.15 O ATOM 1459 OE2 GLU A 92 2.440 -13.377 -2.870 1.00 62.05 O ATOM 0 H GLU A 92 -0.253 -10.896 0.646 1.00 51.23 H new ATOM 0 HA GLU A 92 0.034 -12.298 -1.900 1.00 32.33 H new ATOM 0 HB2 GLU A 92 1.761 -11.448 0.368 1.00 5.33 H new ATOM 0 HB3 GLU A 92 2.187 -12.990 -0.347 1.00 5.33 H new ATOM 0 HG2 GLU A 92 1.685 -10.664 -2.178 1.00 41.34 H new ATOM 0 HG3 GLU A 92 3.176 -10.691 -1.257 1.00 41.34 H new ATOM 1467 N ILE A 93 -0.753 -13.748 0.891 1.00 3.12 N ATOM 1468 CA ILE A 93 -1.162 -15.008 1.499 1.00 63.23 C ATOM 1469 C ILE A 93 -2.573 -15.394 1.065 1.00 44.40 C ATOM 1470 O ILE A 93 -2.946 -16.567 1.099 1.00 21.24 O ATOM 1471 CB ILE A 93 -1.112 -14.934 3.035 1.00 34.34 C ATOM 1472 CG1 ILE A 93 0.304 -14.597 3.506 1.00 24.45 C ATOM 1473 CG2 ILE A 93 -1.578 -16.248 3.645 1.00 64.55 C ATOM 1474 CD1 ILE A 93 0.341 -13.782 4.780 1.00 74.14 C ATOM 0 H ILE A 93 -0.947 -12.923 1.458 1.00 3.12 H new ATOM 0 HA ILE A 93 -0.458 -15.767 1.158 1.00 63.23 H new ATOM 0 HB ILE A 93 -1.784 -14.142 3.367 1.00 34.34 H new ATOM 0 HG12 ILE A 93 0.856 -15.524 3.661 1.00 24.45 H new ATOM 0 HG13 ILE A 93 0.819 -14.047 2.718 1.00 24.45 H new ATOM 0 HG21 ILE A 93 -1.537 -16.179 4.732 1.00 64.55 H new ATOM 0 HG22 ILE A 93 -2.602 -16.451 3.333 1.00 64.55 H new ATOM 0 HG23 ILE A 93 -0.929 -17.056 3.308 1.00 64.55 H new ATOM 0 HD11 ILE A 93 1.377 -13.581 5.053 1.00 74.14 H new ATOM 0 HD12 ILE A 93 -0.183 -12.839 4.624 1.00 74.14 H new ATOM 0 HD13 ILE A 93 -0.144 -14.338 5.582 1.00 74.14 H new ATOM 1486 N LEU A 94 -3.353 -14.399 0.657 1.00 73.12 N ATOM 1487 CA LEU A 94 -4.724 -14.635 0.215 1.00 62.12 C ATOM 1488 C LEU A 94 -4.748 -15.196 -1.204 1.00 12.21 C ATOM 1489 O LEU A 94 -5.354 -16.237 -1.458 1.00 23.24 O ATOM 1490 CB LEU A 94 -5.530 -13.336 0.276 1.00 23.31 C ATOM 1491 CG LEU A 94 -6.496 -13.201 1.454 1.00 25.14 C ATOM 1492 CD1 LEU A 94 -6.480 -11.780 1.996 1.00 61.13 C ATOM 1493 CD2 LEU A 94 -7.904 -13.600 1.037 1.00 22.34 C ATOM 0 H LEU A 94 -3.061 -13.422 0.623 1.00 73.12 H new ATOM 0 HA LEU A 94 -5.176 -15.368 0.884 1.00 62.12 H new ATOM 0 HB2 LEU A 94 -4.832 -12.500 0.307 1.00 23.31 H new ATOM 0 HB3 LEU A 94 -6.100 -13.242 -0.648 1.00 23.31 H new ATOM 0 HG LEU A 94 -6.170 -13.874 2.247 1.00 25.14 H new ATOM 0 HD11 LEU A 94 -7.173 -11.702 2.834 1.00 61.13 H new ATOM 0 HD12 LEU A 94 -5.474 -11.530 2.333 1.00 61.13 H new ATOM 0 HD13 LEU A 94 -6.781 -11.087 1.210 1.00 61.13 H new ATOM 0 HD21 LEU A 94 -8.578 -13.498 1.887 1.00 22.34 H new ATOM 0 HD22 LEU A 94 -8.241 -12.953 0.227 1.00 22.34 H new ATOM 0 HD23 LEU A 94 -7.903 -14.636 0.697 1.00 22.34 H new