USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 489 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0729) USER MOD Single : A 11 SER OG : rot 73:sc= 0.623 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -3.33 K(o=-3.3,f=-1.5) USER MOD Single : A 18 ASN : amide:sc= -0.687 X(o=-0.69,f=-1.1) USER MOD Single : A 19 MET CE :methyl 148:sc= -0.0285 (180deg=-1.41) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.884 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.019 X(o=-0.019,f=-0.025) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.522 K(o=-0.52,f=-1.8) USER MOD Single : A 49 HIS : no HE2:sc= -0.393 K(o=-0.39,f=-3!) USER MOD Single : A 56 LYS NZ :NH3+ -169:sc=-0.00933 (180deg=-0.101) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -11.613 -1.187 1.109 1.00 50.13 N ATOM 58 CA ILE A 5 -10.710 -0.265 0.411 1.00 11.22 C ATOM 59 C ILE A 5 -9.263 -0.784 0.495 1.00 63.21 C ATOM 60 O ILE A 5 -8.420 -0.494 -0.356 1.00 32.21 O ATOM 61 CB ILE A 5 -10.796 1.168 1.005 1.00 72.21 C ATOM 62 CG1 ILE A 5 -9.910 2.141 0.207 1.00 24.50 C ATOM 63 CG2 ILE A 5 -10.409 1.166 2.486 1.00 13.44 C ATOM 64 CD1 ILE A 5 -9.997 3.576 0.679 1.00 4.45 C ATOM 0 HA ILE A 5 -11.018 -0.216 -0.633 1.00 11.22 H new ATOM 0 HB ILE A 5 -11.829 1.508 0.927 1.00 72.21 H new ATOM 0 HG12 ILE A 5 -8.874 1.810 0.272 1.00 24.50 H new ATOM 0 HG13 ILE A 5 -10.194 2.097 -0.844 1.00 24.50 H new ATOM 0 HG21 ILE A 5 -10.476 2.180 2.881 1.00 13.44 H new ATOM 0 HG22 ILE A 5 -11.087 0.515 3.038 1.00 13.44 H new ATOM 0 HG23 ILE A 5 -9.388 0.801 2.595 1.00 13.44 H new ATOM 0 HD11 ILE A 5 -9.345 4.200 0.068 1.00 4.45 H new ATOM 0 HD12 ILE A 5 -11.025 3.927 0.588 1.00 4.45 H new ATOM 0 HD13 ILE A 5 -9.684 3.636 1.721 1.00 4.45 H new ATOM 76 N VAL A 6 -9.008 -1.581 1.532 1.00 33.02 N ATOM 77 CA VAL A 6 -7.734 -2.272 1.707 1.00 32.13 C ATOM 78 C VAL A 6 -7.407 -3.156 0.490 1.00 3.13 C ATOM 79 O VAL A 6 -6.309 -3.090 -0.061 1.00 61.44 O ATOM 80 CB VAL A 6 -7.769 -3.147 2.981 1.00 71.32 C ATOM 81 CG1 VAL A 6 -6.487 -3.959 3.120 1.00 54.13 C ATOM 82 CG2 VAL A 6 -8.002 -2.285 4.221 1.00 42.54 C ATOM 0 H VAL A 6 -9.682 -1.765 2.275 1.00 33.02 H new ATOM 0 HA VAL A 6 -6.957 -1.514 1.805 1.00 32.13 H new ATOM 0 HB VAL A 6 -8.601 -3.845 2.889 1.00 71.32 H new ATOM 0 HG11 VAL A 6 -6.537 -4.566 4.024 1.00 54.13 H new ATOM 0 HG12 VAL A 6 -6.372 -4.609 2.253 1.00 54.13 H new ATOM 0 HG13 VAL A 6 -5.634 -3.284 3.183 1.00 54.13 H new ATOM 0 HG21 VAL A 6 -8.023 -2.920 5.107 1.00 42.54 H new ATOM 0 HG22 VAL A 6 -7.196 -1.558 4.315 1.00 42.54 H new ATOM 0 HG23 VAL A 6 -8.954 -1.762 4.127 1.00 42.54 H new ATOM 92 N THR A 7 -8.376 -3.972 0.070 1.00 63.30 N ATOM 93 CA THR A 7 -8.202 -4.850 -1.101 1.00 10.31 C ATOM 94 C THR A 7 -7.873 -4.041 -2.366 1.00 54.22 C ATOM 95 O THR A 7 -7.127 -4.496 -3.239 1.00 1.54 O ATOM 96 CB THR A 7 -9.464 -5.713 -1.356 1.00 12.54 C ATOM 97 OG1 THR A 7 -9.757 -6.504 -0.191 1.00 14.34 O ATOM 98 CG2 THR A 7 -9.285 -6.632 -2.565 1.00 20.33 C ATOM 0 H THR A 7 -9.289 -4.047 0.518 1.00 63.30 H new ATOM 0 HA THR A 7 -7.364 -5.510 -0.876 1.00 10.31 H new ATOM 0 HB THR A 7 -10.293 -5.036 -1.565 1.00 12.54 H new ATOM 0 HG1 THR A 7 -10.556 -7.046 -0.356 1.00 14.34 H new ATOM 0 HG21 THR A 7 -10.190 -7.221 -2.712 1.00 20.33 H new ATOM 0 HG22 THR A 7 -9.095 -6.031 -3.454 1.00 20.33 H new ATOM 0 HG23 THR A 7 -8.442 -7.300 -2.392 1.00 20.33 H new ATOM 106 N LYS A 8 -8.428 -2.835 -2.457 1.00 52.45 N ATOM 107 CA LYS A 8 -8.098 -1.914 -3.548 1.00 32.52 C ATOM 108 C LYS A 8 -6.610 -1.538 -3.496 1.00 35.31 C ATOM 109 O LYS A 8 -5.895 -1.638 -4.492 1.00 61.31 O ATOM 110 CB LYS A 8 -8.969 -0.651 -3.455 1.00 50.21 C ATOM 111 CG LYS A 8 -8.713 0.361 -4.570 1.00 51.21 C ATOM 112 CD LYS A 8 -9.497 1.652 -4.351 1.00 22.42 C ATOM 113 CE LYS A 8 -9.268 2.654 -5.477 1.00 13.01 C ATOM 114 NZ LYS A 8 -9.833 2.186 -6.771 1.00 53.11 N ATOM 0 H LYS A 8 -9.108 -2.470 -1.790 1.00 52.45 H new ATOM 0 HA LYS A 8 -8.298 -2.410 -4.498 1.00 32.52 H new ATOM 0 HB2 LYS A 8 -10.019 -0.943 -3.477 1.00 50.21 H new ATOM 0 HB3 LYS A 8 -8.792 -0.170 -2.493 1.00 50.21 H new ATOM 0 HG2 LYS A 8 -7.648 0.586 -4.620 1.00 51.21 H new ATOM 0 HG3 LYS A 8 -8.992 -0.076 -5.529 1.00 51.21 H new ATOM 0 HD2 LYS A 8 -10.560 1.423 -4.279 1.00 22.42 H new ATOM 0 HD3 LYS A 8 -9.202 2.099 -3.402 1.00 22.42 H new ATOM 0 HE2 LYS A 8 -9.721 3.608 -5.209 1.00 13.01 H new ATOM 0 HE3 LYS A 8 -8.198 2.830 -5.592 1.00 13.01 H new ATOM 0 HZ1 LYS A 8 -9.775 2.952 -7.472 1.00 53.11 H new ATOM 0 HZ2 LYS A 8 -9.292 1.365 -7.109 1.00 53.11 H new ATOM 0 HZ3 LYS A 8 -10.828 1.914 -6.637 1.00 53.11 H new ATOM 128 N ILE A 9 -6.151 -1.131 -2.311 1.00 52.42 N ATOM 129 CA ILE A 9 -4.743 -0.775 -2.090 1.00 4.40 C ATOM 130 C ILE A 9 -3.808 -1.953 -2.424 1.00 34.34 C ATOM 131 O ILE A 9 -2.772 -1.774 -3.066 1.00 1.42 O ATOM 132 CB ILE A 9 -4.509 -0.320 -0.626 1.00 20.12 C ATOM 133 CG1 ILE A 9 -5.354 0.933 -0.325 1.00 25.23 C ATOM 134 CG2 ILE A 9 -3.026 -0.051 -0.365 1.00 13.10 C ATOM 135 CD1 ILE A 9 -5.228 1.433 1.097 1.00 34.22 C ATOM 0 H ILE A 9 -6.737 -1.038 -1.482 1.00 52.42 H new ATOM 0 HA ILE A 9 -4.510 0.053 -2.759 1.00 4.40 H new ATOM 0 HB ILE A 9 -4.821 -1.123 0.041 1.00 20.12 H new ATOM 0 HG12 ILE A 9 -5.059 1.730 -1.007 1.00 25.23 H new ATOM 0 HG13 ILE A 9 -6.401 0.710 -0.529 1.00 25.23 H new ATOM 0 HG21 ILE A 9 -2.890 0.266 0.669 1.00 13.10 H new ATOM 0 HG22 ILE A 9 -2.454 -0.962 -0.543 1.00 13.10 H new ATOM 0 HG23 ILE A 9 -2.675 0.734 -1.035 1.00 13.10 H new ATOM 0 HD11 ILE A 9 -5.853 2.317 1.229 1.00 34.22 H new ATOM 0 HD12 ILE A 9 -5.552 0.654 1.787 1.00 34.22 H new ATOM 0 HD13 ILE A 9 -4.189 1.690 1.302 1.00 34.22 H new ATOM 147 N ILE A 10 -4.185 -3.155 -1.991 1.00 23.44 N ATOM 148 CA ILE A 10 -3.427 -4.372 -2.316 1.00 3.23 C ATOM 149 C ILE A 10 -3.305 -4.558 -3.841 1.00 63.32 C ATOM 150 O ILE A 10 -2.237 -4.898 -4.354 1.00 64.45 O ATOM 151 CB ILE A 10 -4.089 -5.628 -1.688 1.00 52.42 C ATOM 152 CG1 ILE A 10 -4.153 -5.483 -0.158 1.00 52.22 C ATOM 153 CG2 ILE A 10 -3.330 -6.898 -2.079 1.00 44.22 C ATOM 154 CD1 ILE A 10 -4.858 -6.631 0.539 1.00 33.23 C ATOM 0 H ILE A 10 -5.010 -3.317 -1.414 1.00 23.44 H new ATOM 0 HA ILE A 10 -2.429 -4.254 -1.895 1.00 3.23 H new ATOM 0 HB ILE A 10 -5.105 -5.713 -2.074 1.00 52.42 H new ATOM 0 HG12 ILE A 10 -3.138 -5.402 0.232 1.00 52.22 H new ATOM 0 HG13 ILE A 10 -4.664 -4.552 0.088 1.00 52.22 H new ATOM 0 HG21 ILE A 10 -3.813 -7.764 -1.627 1.00 44.22 H new ATOM 0 HG22 ILE A 10 -3.334 -7.005 -3.164 1.00 44.22 H new ATOM 0 HG23 ILE A 10 -2.301 -6.830 -1.725 1.00 44.22 H new ATOM 0 HD11 ILE A 10 -4.862 -6.456 1.615 1.00 33.23 H new ATOM 0 HD12 ILE A 10 -5.884 -6.700 0.179 1.00 33.23 H new ATOM 0 HD13 ILE A 10 -4.335 -7.563 0.325 1.00 33.23 H new ATOM 166 N SER A 11 -4.403 -4.306 -4.556 1.00 41.23 N ATOM 167 CA SER A 11 -4.414 -4.373 -6.027 1.00 11.04 C ATOM 168 C SER A 11 -3.489 -3.315 -6.639 1.00 43.22 C ATOM 169 O SER A 11 -2.863 -3.549 -7.672 1.00 14.35 O ATOM 170 CB SER A 11 -5.842 -4.192 -6.563 1.00 43.14 C ATOM 171 OG SER A 11 -6.710 -5.201 -6.062 1.00 64.12 O ATOM 0 H SER A 11 -5.301 -4.053 -4.143 1.00 41.23 H new ATOM 0 HA SER A 11 -4.046 -5.358 -6.316 1.00 11.04 H new ATOM 0 HB2 SER A 11 -6.219 -3.210 -6.278 1.00 43.14 H new ATOM 0 HB3 SER A 11 -5.832 -4.225 -7.652 1.00 43.14 H new ATOM 0 HG SER A 11 -6.895 -5.032 -5.115 1.00 64.12 H new ATOM 177 N ILE A 12 -3.399 -2.156 -5.988 1.00 21.32 N ATOM 178 CA ILE A 12 -2.493 -1.084 -6.423 1.00 4.13 C ATOM 179 C ILE A 12 -1.022 -1.509 -6.268 1.00 61.31 C ATOM 180 O ILE A 12 -0.208 -1.315 -7.173 1.00 44.31 O ATOM 181 CB ILE A 12 -2.749 0.215 -5.617 1.00 2.13 C ATOM 182 CG1 ILE A 12 -4.206 0.677 -5.810 1.00 2.54 C ATOM 183 CG2 ILE A 12 -1.771 1.318 -6.027 1.00 13.34 C ATOM 184 CD1 ILE A 12 -4.619 1.816 -4.901 1.00 40.10 C ATOM 0 H ILE A 12 -3.943 -1.931 -5.155 1.00 21.32 H new ATOM 0 HA ILE A 12 -2.693 -0.891 -7.477 1.00 4.13 H new ATOM 0 HB ILE A 12 -2.585 0.004 -4.560 1.00 2.13 H new ATOM 0 HG12 ILE A 12 -4.344 0.985 -6.846 1.00 2.54 H new ATOM 0 HG13 ILE A 12 -4.870 -0.170 -5.638 1.00 2.54 H new ATOM 0 HG21 ILE A 12 -1.973 2.218 -5.446 1.00 13.34 H new ATOM 0 HG22 ILE A 12 -0.750 0.987 -5.840 1.00 13.34 H new ATOM 0 HG23 ILE A 12 -1.893 1.536 -7.088 1.00 13.34 H new ATOM 0 HD11 ILE A 12 -5.657 2.082 -5.099 1.00 40.10 H new ATOM 0 HD12 ILE A 12 -4.516 1.507 -3.861 1.00 40.10 H new ATOM 0 HD13 ILE A 12 -3.981 2.680 -5.088 1.00 40.10 H new ATOM 196 N VAL A 13 -0.689 -2.092 -5.114 1.00 33.44 N ATOM 197 CA VAL A 13 0.654 -2.635 -4.877 1.00 12.42 C ATOM 198 C VAL A 13 0.981 -3.744 -5.892 1.00 30.54 C ATOM 199 O VAL A 13 2.071 -3.781 -6.463 1.00 23.24 O ATOM 200 CB VAL A 13 0.789 -3.206 -3.440 1.00 74.02 C ATOM 201 CG1 VAL A 13 2.199 -3.744 -3.190 1.00 12.12 C ATOM 202 CG2 VAL A 13 0.418 -2.150 -2.397 1.00 15.20 C ATOM 0 H VAL A 13 -1.330 -2.201 -4.328 1.00 33.44 H new ATOM 0 HA VAL A 13 1.359 -1.812 -4.997 1.00 12.42 H new ATOM 0 HB VAL A 13 0.091 -4.038 -3.345 1.00 74.02 H new ATOM 0 HG11 VAL A 13 2.264 -4.137 -2.176 1.00 12.12 H new ATOM 0 HG12 VAL A 13 2.416 -4.540 -3.902 1.00 12.12 H new ATOM 0 HG13 VAL A 13 2.923 -2.939 -3.314 1.00 12.12 H new ATOM 0 HG21 VAL A 13 0.520 -2.574 -1.398 1.00 15.20 H new ATOM 0 HG22 VAL A 13 1.082 -1.291 -2.497 1.00 15.20 H new ATOM 0 HG23 VAL A 13 -0.613 -1.832 -2.552 1.00 15.20 H new ATOM 212 N GLN A 14 0.021 -4.648 -6.101 1.00 24.14 N ATOM 213 CA GLN A 14 0.143 -5.713 -7.107 1.00 61.34 C ATOM 214 C GLN A 14 0.424 -5.130 -8.501 1.00 62.14 C ATOM 215 O GLN A 14 1.342 -5.560 -9.194 1.00 41.42 O ATOM 216 CB GLN A 14 -1.153 -6.539 -7.134 1.00 15.31 C ATOM 217 CG GLN A 14 -1.204 -7.604 -8.229 1.00 3.40 C ATOM 218 CD GLN A 14 -2.531 -8.348 -8.253 1.00 64.11 C ATOM 219 OE1 GLN A 14 -3.475 -7.941 -8.924 1.00 3.23 O ATOM 220 NE2 GLN A 14 -2.614 -9.447 -7.530 1.00 43.10 N ATOM 0 H GLN A 14 -0.858 -4.665 -5.583 1.00 24.14 H new ATOM 0 HA GLN A 14 0.983 -6.353 -6.836 1.00 61.34 H new ATOM 0 HB2 GLN A 14 -1.279 -7.025 -6.166 1.00 15.31 H new ATOM 0 HB3 GLN A 14 -1.997 -5.862 -7.264 1.00 15.31 H new ATOM 0 HG2 GLN A 14 -1.037 -7.133 -9.198 1.00 3.40 H new ATOM 0 HG3 GLN A 14 -0.394 -8.317 -8.077 1.00 3.40 H new ATOM 0 HE21 GLN A 14 -1.812 -9.759 -6.983 1.00 43.10 H new ATOM 0 HE22 GLN A 14 -3.480 -9.985 -7.518 1.00 43.10 H new ATOM 229 N GLU A 15 -0.382 -4.145 -8.887 1.00 34.31 N ATOM 230 CA GLU A 15 -0.246 -3.451 -10.174 1.00 4.03 C ATOM 231 C GLU A 15 1.173 -2.882 -10.362 1.00 64.03 C ATOM 232 O GLU A 15 1.868 -3.209 -11.331 1.00 34.11 O ATOM 233 CB GLU A 15 -1.308 -2.338 -10.241 1.00 24.13 C ATOM 234 CG GLU A 15 -1.270 -1.469 -11.501 1.00 31.10 C ATOM 235 CD GLU A 15 -0.615 -0.110 -11.269 1.00 3.42 C ATOM 236 OE1 GLU A 15 -1.208 0.722 -10.551 1.00 31.21 O ATOM 237 OE2 GLU A 15 0.475 0.141 -11.822 1.00 53.13 O ATOM 0 H GLU A 15 -1.154 -3.800 -8.316 1.00 34.31 H new ATOM 0 HA GLU A 15 -0.405 -4.160 -10.987 1.00 4.03 H new ATOM 0 HB2 GLU A 15 -2.294 -2.795 -10.165 1.00 24.13 H new ATOM 0 HB3 GLU A 15 -1.188 -1.692 -9.371 1.00 24.13 H new ATOM 0 HG2 GLU A 15 -0.728 -1.998 -12.285 1.00 31.10 H new ATOM 0 HG3 GLU A 15 -2.287 -1.319 -11.863 1.00 31.10 H new ATOM 244 N ARG A 16 1.607 -2.052 -9.412 1.00 41.12 N ATOM 245 CA ARG A 16 2.955 -1.473 -9.444 1.00 31.32 C ATOM 246 C ARG A 16 4.045 -2.558 -9.481 1.00 54.41 C ATOM 247 O ARG A 16 5.049 -2.415 -10.187 1.00 22.35 O ATOM 248 CB ARG A 16 3.177 -0.551 -8.238 1.00 23.04 C ATOM 249 CG ARG A 16 2.381 0.751 -8.287 1.00 30.10 C ATOM 250 CD ARG A 16 2.725 1.578 -9.525 1.00 10.52 C ATOM 251 NE ARG A 16 2.248 2.958 -9.420 1.00 53.42 N ATOM 252 CZ ARG A 16 1.381 3.504 -10.231 1.00 70.11 C ATOM 253 NH1 ARG A 16 0.811 2.809 -11.166 1.00 55.32 N ATOM 254 NH2 ARG A 16 1.068 4.752 -10.090 1.00 32.11 N ATOM 0 H ARG A 16 1.046 -1.764 -8.610 1.00 41.12 H new ATOM 0 HA ARG A 16 3.032 -0.889 -10.361 1.00 31.32 H new ATOM 0 HB2 ARG A 16 2.912 -1.091 -7.329 1.00 23.04 H new ATOM 0 HB3 ARG A 16 4.238 -0.312 -8.169 1.00 23.04 H new ATOM 0 HG2 ARG A 16 1.315 0.526 -8.285 1.00 30.10 H new ATOM 0 HG3 ARG A 16 2.585 1.336 -7.390 1.00 30.10 H new ATOM 0 HD2 ARG A 16 3.805 1.579 -9.670 1.00 10.52 H new ATOM 0 HD3 ARG A 16 2.286 1.110 -10.406 1.00 10.52 H new ATOM 0 HE ARG A 16 2.617 3.532 -8.662 1.00 53.42 H new ATOM 0 HH11 ARG A 16 1.037 1.821 -11.277 1.00 55.32 H new ATOM 0 HH12 ARG A 16 0.136 3.251 -11.791 1.00 55.32 H new ATOM 0 HH21 ARG A 16 1.498 5.305 -9.348 1.00 32.11 H new ATOM 0 HH22 ARG A 16 0.392 5.183 -10.721 1.00 32.11 H new ATOM 268 N GLN A 17 3.858 -3.639 -8.718 1.00 34.02 N ATOM 269 CA GLN A 17 4.794 -4.768 -8.759 1.00 23.41 C ATOM 270 C GLN A 17 4.843 -5.389 -10.157 1.00 71.03 C ATOM 271 O GLN A 17 5.919 -5.613 -10.697 1.00 72.52 O ATOM 272 CB GLN A 17 4.433 -5.856 -7.730 1.00 62.15 C ATOM 273 CG GLN A 17 4.736 -5.477 -6.283 1.00 23.51 C ATOM 274 CD GLN A 17 4.669 -6.666 -5.337 1.00 54.23 C ATOM 275 OE1 GLN A 17 4.949 -7.796 -5.717 1.00 35.03 O ATOM 276 NE2 GLN A 17 4.302 -6.423 -4.097 1.00 11.40 N ATOM 0 H GLN A 17 3.078 -3.757 -8.072 1.00 34.02 H new ATOM 0 HA GLN A 17 5.776 -4.368 -8.505 1.00 23.41 H new ATOM 0 HB2 GLN A 17 3.371 -6.085 -7.819 1.00 62.15 H new ATOM 0 HB3 GLN A 17 4.978 -6.768 -7.976 1.00 62.15 H new ATOM 0 HG2 GLN A 17 5.729 -5.031 -6.229 1.00 23.51 H new ATOM 0 HG3 GLN A 17 4.027 -4.717 -5.955 1.00 23.51 H new ATOM 0 HE21 GLN A 17 4.075 -5.471 -3.810 1.00 11.40 H new ATOM 0 HE22 GLN A 17 4.245 -7.187 -3.423 1.00 11.40 H new ATOM 285 N ASN A 18 3.675 -5.640 -10.746 1.00 70.24 N ATOM 286 CA ASN A 18 3.582 -6.281 -12.065 1.00 44.02 C ATOM 287 C ASN A 18 4.334 -5.491 -13.153 1.00 21.35 C ATOM 288 O ASN A 18 4.781 -6.066 -14.147 1.00 63.45 O ATOM 289 CB ASN A 18 2.113 -6.469 -12.464 1.00 32.44 C ATOM 290 CG ASN A 18 1.403 -7.483 -11.582 1.00 50.02 C ATOM 291 OD1 ASN A 18 2.015 -8.408 -11.061 1.00 22.52 O ATOM 292 ND2 ASN A 18 0.106 -7.329 -11.415 1.00 61.34 N ATOM 0 H ASN A 18 2.772 -5.409 -10.331 1.00 70.24 H new ATOM 0 HA ASN A 18 4.062 -7.256 -11.984 1.00 44.02 H new ATOM 0 HB2 ASN A 18 1.596 -5.511 -12.402 1.00 32.44 H new ATOM 0 HB3 ASN A 18 2.059 -6.793 -13.503 1.00 32.44 H new ATOM 0 HD21 ASN A 18 -0.416 -7.990 -10.839 1.00 61.34 H new ATOM 0 HD22 ASN A 18 -0.377 -6.549 -11.861 1.00 61.34 H new ATOM 299 N MET A 19 4.465 -4.176 -12.964 1.00 4.54 N ATOM 300 CA MET A 19 5.273 -3.343 -13.873 1.00 61.42 C ATOM 301 C MET A 19 6.724 -3.856 -13.998 1.00 54.24 C ATOM 302 O MET A 19 7.292 -3.881 -15.091 1.00 43.11 O ATOM 303 CB MET A 19 5.292 -1.879 -13.403 1.00 71.44 C ATOM 304 CG MET A 19 3.996 -1.120 -13.649 1.00 53.11 C ATOM 305 SD MET A 19 4.138 0.629 -13.215 1.00 3.51 S ATOM 306 CE MET A 19 2.624 1.286 -13.903 1.00 34.13 C ATOM 0 H MET A 19 4.028 -3.664 -12.198 1.00 4.54 H new ATOM 0 HA MET A 19 4.802 -3.407 -14.854 1.00 61.42 H new ATOM 0 HB2 MET A 19 5.515 -1.856 -12.336 1.00 71.44 H new ATOM 0 HB3 MET A 19 6.105 -1.359 -13.910 1.00 71.44 H new ATOM 0 HG2 MET A 19 3.717 -1.211 -14.699 1.00 53.11 H new ATOM 0 HG3 MET A 19 3.195 -1.574 -13.066 1.00 53.11 H new ATOM 0 HE1 MET A 19 2.278 2.119 -13.291 1.00 34.13 H new ATOM 0 HE2 MET A 19 2.807 1.634 -14.920 1.00 34.13 H new ATOM 0 HE3 MET A 19 1.863 0.506 -13.918 1.00 34.13 H new ATOM 316 N ASP A 20 7.322 -4.262 -12.876 1.00 41.51 N ATOM 317 CA ASP A 20 8.729 -4.700 -12.858 1.00 24.41 C ATOM 318 C ASP A 20 8.889 -6.080 -12.177 1.00 5.34 C ATOM 319 O ASP A 20 10.002 -6.549 -11.950 1.00 30.32 O ATOM 320 CB ASP A 20 9.573 -3.633 -12.142 1.00 60.20 C ATOM 321 CG ASP A 20 11.068 -3.900 -12.205 1.00 51.23 C ATOM 322 OD1 ASP A 20 11.661 -3.740 -13.289 1.00 51.01 O ATOM 323 OD2 ASP A 20 11.662 -4.258 -11.168 1.00 52.44 O ATOM 0 H ASP A 20 6.860 -4.298 -11.968 1.00 41.51 H new ATOM 0 HA ASP A 20 9.076 -4.814 -13.885 1.00 24.41 H new ATOM 0 HB2 ASP A 20 9.367 -2.659 -12.587 1.00 60.20 H new ATOM 0 HB3 ASP A 20 9.265 -3.578 -11.098 1.00 60.20 H new ATOM 328 N ASP A 21 7.759 -6.725 -11.885 1.00 23.03 N ATOM 329 CA ASP A 21 7.722 -8.014 -11.175 1.00 52.01 C ATOM 330 C ASP A 21 8.474 -7.965 -9.823 1.00 15.34 C ATOM 331 O ASP A 21 9.699 -8.093 -9.770 1.00 71.23 O ATOM 332 CB ASP A 21 8.271 -9.140 -12.065 1.00 0.43 C ATOM 333 CG ASP A 21 8.180 -10.502 -11.399 1.00 1.12 C ATOM 334 OD1 ASP A 21 7.079 -10.864 -10.927 1.00 31.24 O ATOM 335 OD2 ASP A 21 9.202 -11.215 -11.331 1.00 1.51 O ATOM 0 H ASP A 21 6.836 -6.370 -12.134 1.00 23.03 H new ATOM 0 HA ASP A 21 6.677 -8.224 -10.949 1.00 52.01 H new ATOM 0 HB2 ASP A 21 7.717 -9.160 -13.004 1.00 0.43 H new ATOM 0 HB3 ASP A 21 9.311 -8.929 -12.313 1.00 0.43 H new ATOM 340 N GLY A 22 7.725 -7.762 -8.737 1.00 24.12 N ATOM 341 CA GLY A 22 8.307 -7.777 -7.391 1.00 23.41 C ATOM 342 C GLY A 22 8.686 -6.397 -6.849 1.00 44.24 C ATOM 343 O GLY A 22 8.944 -6.251 -5.652 1.00 44.31 O ATOM 0 H GLY A 22 6.721 -7.586 -8.761 1.00 24.12 H new ATOM 0 HA2 GLY A 22 7.596 -8.240 -6.706 1.00 23.41 H new ATOM 0 HA3 GLY A 22 9.197 -8.407 -7.400 1.00 23.41 H new ATOM 347 N ALA A 23 8.719 -5.387 -7.721 1.00 42.34 N ATOM 348 CA ALA A 23 9.123 -4.026 -7.329 1.00 52.12 C ATOM 349 C ALA A 23 8.269 -3.467 -6.173 1.00 40.12 C ATOM 350 O ALA A 23 7.048 -3.348 -6.295 1.00 40.24 O ATOM 351 CB ALA A 23 9.056 -3.089 -8.531 1.00 13.31 C ATOM 0 H ALA A 23 8.471 -5.482 -8.706 1.00 42.34 H new ATOM 0 HA ALA A 23 10.150 -4.088 -6.970 1.00 52.12 H new ATOM 0 HB1 ALA A 23 9.357 -2.086 -8.228 1.00 13.31 H new ATOM 0 HB2 ALA A 23 9.727 -3.449 -9.311 1.00 13.31 H new ATOM 0 HB3 ALA A 23 8.036 -3.061 -8.914 1.00 13.31 H new ATOM 357 N PRO A 24 8.903 -3.115 -5.034 1.00 43.32 N ATOM 358 CA PRO A 24 8.195 -2.550 -3.874 1.00 71.41 C ATOM 359 C PRO A 24 7.784 -1.078 -4.083 1.00 33.25 C ATOM 360 O PRO A 24 8.429 -0.341 -4.832 1.00 22.34 O ATOM 361 CB PRO A 24 9.229 -2.677 -2.750 1.00 64.10 C ATOM 362 CG PRO A 24 10.547 -2.580 -3.445 1.00 61.13 C ATOM 363 CD PRO A 24 10.359 -3.239 -4.789 1.00 52.32 C ATOM 0 HA PRO A 24 7.256 -3.065 -3.673 1.00 71.41 H new ATOM 0 HB2 PRO A 24 9.111 -1.885 -2.010 1.00 64.10 H new ATOM 0 HB3 PRO A 24 9.127 -3.625 -2.222 1.00 64.10 H new ATOM 0 HG2 PRO A 24 10.852 -1.540 -3.560 1.00 61.13 H new ATOM 0 HG3 PRO A 24 11.328 -3.079 -2.872 1.00 61.13 H new ATOM 0 HD2 PRO A 24 10.940 -2.741 -5.565 1.00 52.32 H new ATOM 0 HD3 PRO A 24 10.676 -4.282 -4.773 1.00 52.32 H new ATOM 371 N VAL A 25 6.717 -0.650 -3.408 1.00 71.20 N ATOM 372 CA VAL A 25 6.164 0.700 -3.597 1.00 31.21 C ATOM 373 C VAL A 25 6.249 1.534 -2.302 1.00 3.23 C ATOM 374 O VAL A 25 6.212 0.987 -1.203 1.00 51.23 O ATOM 375 CB VAL A 25 4.683 0.627 -4.048 1.00 41.14 C ATOM 376 CG1 VAL A 25 4.201 1.978 -4.575 1.00 1.34 C ATOM 377 CG2 VAL A 25 4.491 -0.469 -5.093 1.00 21.50 C ATOM 0 H VAL A 25 6.215 -1.216 -2.724 1.00 71.20 H new ATOM 0 HA VAL A 25 6.762 1.184 -4.369 1.00 31.21 H new ATOM 0 HB VAL A 25 4.077 0.376 -3.178 1.00 41.14 H new ATOM 0 HG11 VAL A 25 3.159 1.897 -4.884 1.00 1.34 H new ATOM 0 HG12 VAL A 25 4.289 2.728 -3.789 1.00 1.34 H new ATOM 0 HG13 VAL A 25 4.811 2.274 -5.429 1.00 1.34 H new ATOM 0 HG21 VAL A 25 3.445 -0.503 -5.396 1.00 21.50 H new ATOM 0 HG22 VAL A 25 5.114 -0.256 -5.962 1.00 21.50 H new ATOM 0 HG23 VAL A 25 4.778 -1.431 -4.668 1.00 21.50 H new ATOM 387 N LYS A 26 6.363 2.858 -2.437 1.00 42.12 N ATOM 388 CA LYS A 26 6.369 3.752 -1.265 1.00 71.51 C ATOM 389 C LYS A 26 4.935 4.157 -0.879 1.00 11.35 C ATOM 390 O LYS A 26 4.020 4.118 -1.708 1.00 15.20 O ATOM 391 CB LYS A 26 7.194 5.027 -1.522 1.00 64.54 C ATOM 392 CG LYS A 26 8.651 4.795 -1.924 1.00 52.53 C ATOM 393 CD LYS A 26 8.791 4.373 -3.384 1.00 64.41 C ATOM 394 CE LYS A 26 10.248 4.345 -3.829 1.00 63.45 C ATOM 395 NZ LYS A 26 10.375 4.009 -5.271 1.00 70.50 N ATOM 0 H LYS A 26 6.452 3.335 -3.334 1.00 42.12 H new ATOM 0 HA LYS A 26 6.829 3.196 -0.448 1.00 71.51 H new ATOM 0 HB2 LYS A 26 6.705 5.603 -2.308 1.00 64.54 H new ATOM 0 HB3 LYS A 26 7.177 5.639 -0.620 1.00 64.54 H new ATOM 0 HG2 LYS A 26 9.221 5.709 -1.756 1.00 52.53 H new ATOM 0 HG3 LYS A 26 9.084 4.027 -1.283 1.00 52.53 H new ATOM 0 HD2 LYS A 26 8.350 3.385 -3.520 1.00 64.41 H new ATOM 0 HD3 LYS A 26 8.231 5.062 -4.017 1.00 64.41 H new ATOM 0 HE2 LYS A 26 10.705 5.316 -3.640 1.00 63.45 H new ATOM 0 HE3 LYS A 26 10.796 3.614 -3.235 1.00 63.45 H new ATOM 0 HZ1 LYS A 26 11.380 3.999 -5.538 1.00 70.50 H new ATOM 0 HZ2 LYS A 26 9.961 3.071 -5.447 1.00 70.50 H new ATOM 0 HZ3 LYS A 26 9.873 4.721 -5.839 1.00 70.50 H new ATOM 409 N THR A 27 4.750 4.569 0.376 1.00 65.51 N ATOM 410 CA THR A 27 3.430 4.997 0.870 1.00 24.23 C ATOM 411 C THR A 27 2.843 6.135 0.019 1.00 63.52 C ATOM 412 O THR A 27 1.676 6.092 -0.378 1.00 72.22 O ATOM 413 CB THR A 27 3.497 5.480 2.342 1.00 31.44 C ATOM 414 OG1 THR A 27 4.061 4.460 3.178 1.00 45.54 O ATOM 415 CG2 THR A 27 2.115 5.861 2.871 1.00 31.13 C ATOM 0 H THR A 27 5.494 4.617 1.072 1.00 65.51 H new ATOM 0 HA THR A 27 2.787 4.120 0.800 1.00 24.23 H new ATOM 0 HB THR A 27 4.132 6.366 2.365 1.00 31.44 H new ATOM 0 HG1 THR A 27 4.098 4.779 4.104 1.00 45.54 H new ATOM 0 HG21 THR A 27 2.201 6.195 3.905 1.00 31.13 H new ATOM 0 HG22 THR A 27 1.702 6.666 2.263 1.00 31.13 H new ATOM 0 HG23 THR A 27 1.455 4.995 2.823 1.00 31.13 H new ATOM 423 N ARG A 28 3.659 7.152 -0.261 1.00 32.23 N ATOM 424 CA ARG A 28 3.204 8.321 -1.018 1.00 21.44 C ATOM 425 C ARG A 28 2.764 7.928 -2.443 1.00 25.51 C ATOM 426 O ARG A 28 1.795 8.469 -2.974 1.00 64.50 O ATOM 427 CB ARG A 28 4.309 9.401 -1.051 1.00 2.41 C ATOM 428 CG ARG A 28 5.391 9.184 -2.116 1.00 2.43 C ATOM 429 CD ARG A 28 5.074 9.935 -3.412 1.00 54.31 C ATOM 430 NE ARG A 28 5.717 9.333 -4.575 1.00 23.32 N ATOM 431 CZ ARG A 28 5.646 9.822 -5.781 1.00 4.22 C ATOM 432 NH1 ARG A 28 5.056 10.952 -5.996 1.00 33.23 N ATOM 433 NH2 ARG A 28 6.160 9.166 -6.772 1.00 23.32 N ATOM 0 H ARG A 28 4.638 7.191 0.024 1.00 32.23 H new ATOM 0 HA ARG A 28 2.332 8.738 -0.513 1.00 21.44 H new ATOM 0 HB2 ARG A 28 3.843 10.372 -1.220 1.00 2.41 H new ATOM 0 HB3 ARG A 28 4.786 9.442 -0.072 1.00 2.41 H new ATOM 0 HG2 ARG A 28 6.354 9.518 -1.729 1.00 2.43 H new ATOM 0 HG3 ARG A 28 5.484 8.119 -2.327 1.00 2.43 H new ATOM 0 HD2 ARG A 28 3.995 9.951 -3.565 1.00 54.31 H new ATOM 0 HD3 ARG A 28 5.398 10.971 -3.317 1.00 54.31 H new ATOM 0 HE ARG A 28 6.255 8.478 -4.436 1.00 23.32 H new ATOM 0 HH11 ARG A 28 4.642 11.467 -5.219 1.00 33.23 H new ATOM 0 HH12 ARG A 28 5.004 11.328 -6.943 1.00 33.23 H new ATOM 0 HH21 ARG A 28 6.618 8.270 -6.607 1.00 23.32 H new ATOM 0 HH22 ARG A 28 6.106 9.545 -7.717 1.00 23.32 H new ATOM 447 N ASP A 29 3.484 6.983 -3.055 1.00 32.32 N ATOM 448 CA ASP A 29 3.145 6.496 -4.398 1.00 72.32 C ATOM 449 C ASP A 29 1.782 5.792 -4.411 1.00 74.35 C ATOM 450 O ASP A 29 0.962 6.018 -5.306 1.00 31.25 O ATOM 451 CB ASP A 29 4.229 5.541 -4.907 1.00 65.43 C ATOM 452 CG ASP A 29 5.555 6.240 -5.128 1.00 1.33 C ATOM 453 OD1 ASP A 29 6.239 6.554 -4.136 1.00 55.21 O ATOM 454 OD2 ASP A 29 5.916 6.488 -6.297 1.00 32.00 O ATOM 0 H ASP A 29 4.305 6.539 -2.643 1.00 32.32 H new ATOM 0 HA ASP A 29 3.087 7.361 -5.059 1.00 72.32 H new ATOM 0 HB2 ASP A 29 4.363 4.732 -4.189 1.00 65.43 H new ATOM 0 HB3 ASP A 29 3.900 5.087 -5.842 1.00 65.43 H new ATOM 459 N ILE A 30 1.551 4.938 -3.413 1.00 53.15 N ATOM 460 CA ILE A 30 0.275 4.231 -3.276 1.00 1.33 C ATOM 461 C ILE A 30 -0.880 5.219 -3.030 1.00 24.13 C ATOM 462 O ILE A 30 -1.925 5.143 -3.679 1.00 50.51 O ATOM 463 CB ILE A 30 0.325 3.197 -2.122 1.00 72.44 C ATOM 464 CG1 ILE A 30 1.454 2.179 -2.369 1.00 64.32 C ATOM 465 CG2 ILE A 30 -1.021 2.490 -1.971 1.00 73.30 C ATOM 466 CD1 ILE A 30 1.626 1.165 -1.257 1.00 31.23 C ATOM 0 H ILE A 30 2.232 4.718 -2.686 1.00 53.15 H new ATOM 0 HA ILE A 30 0.098 3.703 -4.213 1.00 1.33 H new ATOM 0 HB ILE A 30 0.533 3.725 -1.191 1.00 72.44 H new ATOM 0 HG12 ILE A 30 1.254 1.650 -3.301 1.00 64.32 H new ATOM 0 HG13 ILE A 30 2.392 2.718 -2.503 1.00 64.32 H new ATOM 0 HG21 ILE A 30 -0.964 1.769 -1.156 1.00 73.30 H new ATOM 0 HG22 ILE A 30 -1.795 3.225 -1.752 1.00 73.30 H new ATOM 0 HG23 ILE A 30 -1.265 1.971 -2.898 1.00 73.30 H new ATOM 0 HD11 ILE A 30 2.440 0.485 -1.507 1.00 31.23 H new ATOM 0 HD12 ILE A 30 1.858 1.682 -0.326 1.00 31.23 H new ATOM 0 HD13 ILE A 30 0.703 0.597 -1.136 1.00 31.23 H new ATOM 478 N ALA A 31 -0.675 6.152 -2.099 1.00 4.15 N ATOM 479 CA ALA A 31 -1.668 7.193 -1.809 1.00 12.33 C ATOM 480 C ALA A 31 -1.997 8.016 -3.063 1.00 23.00 C ATOM 481 O ALA A 31 -3.158 8.334 -3.328 1.00 23.13 O ATOM 482 CB ALA A 31 -1.166 8.102 -0.694 1.00 23.41 C ATOM 0 H ALA A 31 0.170 6.210 -1.531 1.00 4.15 H new ATOM 0 HA ALA A 31 -2.585 6.703 -1.482 1.00 12.33 H new ATOM 0 HB1 ALA A 31 -1.911 8.870 -0.488 1.00 23.41 H new ATOM 0 HB2 ALA A 31 -0.994 7.512 0.206 1.00 23.41 H new ATOM 0 HB3 ALA A 31 -0.233 8.575 -1.002 1.00 23.41 H new ATOM 488 N ASP A 32 -0.963 8.349 -3.831 1.00 53.30 N ATOM 489 CA ASP A 32 -1.127 9.083 -5.087 1.00 1.12 C ATOM 490 C ASP A 32 -1.947 8.277 -6.109 1.00 21.43 C ATOM 491 O ASP A 32 -2.883 8.799 -6.718 1.00 33.53 O ATOM 492 CB ASP A 32 0.248 9.435 -5.663 1.00 0.31 C ATOM 493 CG ASP A 32 0.160 10.086 -7.029 1.00 33.40 C ATOM 494 OD1 ASP A 32 -0.212 11.277 -7.104 1.00 23.34 O ATOM 495 OD2 ASP A 32 0.463 9.409 -8.036 1.00 73.44 O ATOM 0 H ASP A 32 0.005 8.121 -3.605 1.00 53.30 H new ATOM 0 HA ASP A 32 -1.677 10.000 -4.877 1.00 1.12 H new ATOM 0 HB2 ASP A 32 0.764 10.107 -4.977 1.00 0.31 H new ATOM 0 HB3 ASP A 32 0.850 8.529 -5.735 1.00 0.31 H new ATOM 500 N ALA A 33 -1.596 7.002 -6.281 1.00 71.15 N ATOM 501 CA ALA A 33 -2.296 6.125 -7.226 1.00 33.21 C ATOM 502 C ALA A 33 -3.738 5.835 -6.782 1.00 2.42 C ATOM 503 O ALA A 33 -4.606 5.543 -7.604 1.00 12.44 O ATOM 504 CB ALA A 33 -1.523 4.822 -7.400 1.00 21.11 C ATOM 0 H ALA A 33 -0.831 6.552 -5.779 1.00 71.15 H new ATOM 0 HA ALA A 33 -2.349 6.645 -8.182 1.00 33.21 H new ATOM 0 HB1 ALA A 33 -2.050 4.177 -8.103 1.00 21.11 H new ATOM 0 HB2 ALA A 33 -0.526 5.039 -7.784 1.00 21.11 H new ATOM 0 HB3 ALA A 33 -1.439 4.317 -6.438 1.00 21.11 H new ATOM 510 N ALA A 34 -3.980 5.901 -5.474 1.00 72.04 N ATOM 511 CA ALA A 34 -5.321 5.685 -4.916 1.00 73.33 C ATOM 512 C ALA A 34 -6.124 6.990 -4.824 1.00 64.50 C ATOM 513 O ALA A 34 -7.358 6.972 -4.774 1.00 23.33 O ATOM 514 CB ALA A 34 -5.217 5.044 -3.536 1.00 62.14 C ATOM 0 H ALA A 34 -3.264 6.103 -4.776 1.00 72.04 H new ATOM 0 HA ALA A 34 -5.852 5.016 -5.594 1.00 73.33 H new ATOM 0 HB1 ALA A 34 -6.217 4.888 -3.131 1.00 62.14 H new ATOM 0 HB2 ALA A 34 -4.705 4.085 -3.618 1.00 62.14 H new ATOM 0 HB3 ALA A 34 -4.655 5.700 -2.872 1.00 62.14 H new ATOM 520 N GLY A 35 -5.419 8.118 -4.803 1.00 64.33 N ATOM 521 CA GLY A 35 -6.066 9.410 -4.606 1.00 32.30 C ATOM 522 C GLY A 35 -6.503 9.630 -3.161 1.00 62.41 C ATOM 523 O GLY A 35 -7.528 10.264 -2.898 1.00 75.30 O ATOM 0 H GLY A 35 -4.407 8.163 -4.919 1.00 64.33 H new ATOM 0 HA2 GLY A 35 -5.380 10.205 -4.900 1.00 32.30 H new ATOM 0 HA3 GLY A 35 -6.935 9.481 -5.260 1.00 32.30 H new ATOM 527 N LEU A 36 -5.717 9.103 -2.221 1.00 1.21 N ATOM 528 CA LEU A 36 -6.028 9.188 -0.789 1.00 4.24 C ATOM 529 C LEU A 36 -4.983 10.022 -0.031 1.00 65.13 C ATOM 530 O LEU A 36 -4.031 10.541 -0.621 1.00 41.22 O ATOM 531 CB LEU A 36 -6.094 7.778 -0.184 1.00 23.52 C ATOM 532 CG LEU A 36 -7.209 6.872 -0.730 1.00 30.51 C ATOM 533 CD1 LEU A 36 -7.073 5.458 -0.167 1.00 15.51 C ATOM 534 CD2 LEU A 36 -8.585 7.458 -0.404 1.00 21.12 C ATOM 0 H LEU A 36 -4.850 8.607 -2.427 1.00 1.21 H new ATOM 0 HA LEU A 36 -6.995 9.682 -0.688 1.00 4.24 H new ATOM 0 HB2 LEU A 36 -5.136 7.285 -0.351 1.00 23.52 H new ATOM 0 HB3 LEU A 36 -6.221 7.871 0.895 1.00 23.52 H new ATOM 0 HG LEU A 36 -7.111 6.818 -1.814 1.00 30.51 H new ATOM 0 HD11 LEU A 36 -7.871 4.830 -0.564 1.00 15.51 H new ATOM 0 HD12 LEU A 36 -6.107 5.043 -0.455 1.00 15.51 H new ATOM 0 HD13 LEU A 36 -7.144 5.491 0.920 1.00 15.51 H new ATOM 0 HD21 LEU A 36 -9.362 6.803 -0.798 1.00 21.12 H new ATOM 0 HD22 LEU A 36 -8.697 7.544 0.677 1.00 21.12 H new ATOM 0 HD23 LEU A 36 -8.677 8.445 -0.858 1.00 21.12 H new ATOM 546 N SER A 37 -5.171 10.134 1.281 1.00 61.31 N ATOM 547 CA SER A 37 -4.249 10.880 2.147 1.00 23.24 C ATOM 548 C SER A 37 -3.067 10.002 2.581 1.00 63.02 C ATOM 549 O SER A 37 -3.240 8.815 2.871 1.00 23.24 O ATOM 550 CB SER A 37 -4.994 11.405 3.381 1.00 74.00 C ATOM 551 OG SER A 37 -6.085 12.238 3.007 1.00 15.52 O ATOM 0 H SER A 37 -5.959 9.716 1.775 1.00 61.31 H new ATOM 0 HA SER A 37 -3.856 11.723 1.579 1.00 23.24 H new ATOM 0 HB2 SER A 37 -5.360 10.566 3.973 1.00 74.00 H new ATOM 0 HB3 SER A 37 -4.306 11.965 4.014 1.00 74.00 H new ATOM 0 HG SER A 37 -6.544 12.558 3.812 1.00 15.52 H new ATOM 557 N ILE A 38 -1.876 10.600 2.647 1.00 32.23 N ATOM 558 CA ILE A 38 -0.632 9.861 2.918 1.00 11.20 C ATOM 559 C ILE A 38 -0.699 9.049 4.227 1.00 44.14 C ATOM 560 O ILE A 38 -0.540 7.826 4.218 1.00 42.42 O ATOM 561 CB ILE A 38 0.590 10.817 2.980 1.00 33.15 C ATOM 562 CG1 ILE A 38 0.678 11.671 1.701 1.00 74.34 C ATOM 563 CG2 ILE A 38 1.885 10.024 3.190 1.00 61.11 C ATOM 564 CD1 ILE A 38 0.887 10.871 0.430 1.00 10.21 C ATOM 0 H ILE A 38 -1.742 11.603 2.516 1.00 32.23 H new ATOM 0 HA ILE A 38 -0.512 9.165 2.088 1.00 11.20 H new ATOM 0 HB ILE A 38 0.457 11.487 3.829 1.00 33.15 H new ATOM 0 HG12 ILE A 38 -0.238 12.254 1.603 1.00 74.34 H new ATOM 0 HG13 ILE A 38 1.498 12.382 1.808 1.00 74.34 H new ATOM 0 HG21 ILE A 38 2.730 10.711 3.231 1.00 61.11 H new ATOM 0 HG22 ILE A 38 1.824 9.468 4.126 1.00 61.11 H new ATOM 0 HG23 ILE A 38 2.023 9.328 2.363 1.00 61.11 H new ATOM 0 HD11 ILE A 38 0.938 11.549 -0.422 1.00 10.21 H new ATOM 0 HD12 ILE A 38 1.818 10.309 0.503 1.00 10.21 H new ATOM 0 HD13 ILE A 38 0.056 10.179 0.295 1.00 10.21 H new ATOM 576 N TYR A 39 -0.944 9.735 5.346 1.00 31.03 N ATOM 577 CA TYR A 39 -0.976 9.089 6.666 1.00 24.53 C ATOM 578 C TYR A 39 -2.063 8.005 6.735 1.00 45.32 C ATOM 579 O TYR A 39 -1.850 6.933 7.303 1.00 62.10 O ATOM 580 CB TYR A 39 -1.204 10.138 7.766 1.00 13.32 C ATOM 581 CG TYR A 39 -0.944 9.627 9.175 1.00 43.12 C ATOM 582 CD1 TYR A 39 0.355 9.377 9.610 1.00 3.53 C ATOM 583 CD2 TYR A 39 -1.987 9.408 10.072 1.00 24.11 C ATOM 584 CE1 TYR A 39 0.604 8.923 10.890 1.00 34.43 C ATOM 585 CE2 TYR A 39 -1.743 8.955 11.354 1.00 35.20 C ATOM 586 CZ TYR A 39 -0.448 8.716 11.759 1.00 10.52 C ATOM 587 OH TYR A 39 -0.197 8.269 13.041 1.00 42.00 O ATOM 0 H TYR A 39 -1.124 10.739 5.367 1.00 31.03 H new ATOM 0 HA TYR A 39 -0.011 8.607 6.825 1.00 24.53 H new ATOM 0 HB2 TYR A 39 -0.557 10.994 7.576 1.00 13.32 H new ATOM 0 HB3 TYR A 39 -2.232 10.496 7.705 1.00 13.32 H new ATOM 0 HD1 TYR A 39 1.182 9.541 8.935 1.00 3.53 H new ATOM 0 HD2 TYR A 39 -3.004 9.596 9.760 1.00 24.11 H new ATOM 0 HE1 TYR A 39 1.618 8.731 11.210 1.00 34.43 H new ATOM 0 HE2 TYR A 39 -2.564 8.789 12.036 1.00 35.20 H new ATOM 0 HH TYR A 39 -1.043 8.175 13.526 1.00 42.00 H new ATOM 597 N GLN A 40 -3.222 8.291 6.148 1.00 3.12 N ATOM 598 CA GLN A 40 -4.330 7.328 6.101 1.00 31.41 C ATOM 599 C GLN A 40 -3.897 6.016 5.423 1.00 32.54 C ATOM 600 O GLN A 40 -4.065 4.926 5.974 1.00 32.20 O ATOM 601 CB GLN A 40 -5.524 7.941 5.353 1.00 31.14 C ATOM 602 CG GLN A 40 -6.751 7.037 5.294 1.00 12.23 C ATOM 603 CD GLN A 40 -7.388 6.808 6.656 1.00 53.44 C ATOM 604 OE1 GLN A 40 -7.022 5.893 7.386 1.00 70.43 O ATOM 605 NE2 GLN A 40 -8.356 7.630 7.002 1.00 71.44 N ATOM 0 H GLN A 40 -3.423 9.183 5.696 1.00 3.12 H new ATOM 0 HA GLN A 40 -4.626 7.097 7.124 1.00 31.41 H new ATOM 0 HB2 GLN A 40 -5.799 8.879 5.836 1.00 31.14 H new ATOM 0 HB3 GLN A 40 -5.216 8.185 4.336 1.00 31.14 H new ATOM 0 HG2 GLN A 40 -7.489 7.479 4.624 1.00 12.23 H new ATOM 0 HG3 GLN A 40 -6.467 6.076 4.866 1.00 12.23 H new ATOM 0 HE21 GLN A 40 -8.637 8.381 6.372 1.00 71.44 H new ATOM 0 HE22 GLN A 40 -8.825 7.516 7.900 1.00 71.44 H new ATOM 614 N VAL A 41 -3.329 6.138 4.221 1.00 73.20 N ATOM 615 CA VAL A 41 -2.801 4.982 3.487 1.00 51.43 C ATOM 616 C VAL A 41 -1.720 4.253 4.296 1.00 63.50 C ATOM 617 O VAL A 41 -1.725 3.026 4.396 1.00 25.30 O ATOM 618 CB VAL A 41 -2.228 5.412 2.114 1.00 22.35 C ATOM 619 CG1 VAL A 41 -1.498 4.255 1.429 1.00 71.23 C ATOM 620 CG2 VAL A 41 -3.345 5.950 1.223 1.00 73.33 C ATOM 0 H VAL A 41 -3.222 7.027 3.733 1.00 73.20 H new ATOM 0 HA VAL A 41 -3.632 4.296 3.323 1.00 51.43 H new ATOM 0 HB VAL A 41 -1.500 6.206 2.283 1.00 22.35 H new ATOM 0 HG11 VAL A 41 -1.108 4.589 0.468 1.00 71.23 H new ATOM 0 HG12 VAL A 41 -0.674 3.921 2.059 1.00 71.23 H new ATOM 0 HG13 VAL A 41 -2.192 3.429 1.271 1.00 71.23 H new ATOM 0 HG21 VAL A 41 -2.930 6.249 0.260 1.00 73.33 H new ATOM 0 HG22 VAL A 41 -4.094 5.173 1.070 1.00 73.33 H new ATOM 0 HG23 VAL A 41 -3.809 6.812 1.702 1.00 73.33 H new ATOM 630 N ARG A 42 -0.808 5.023 4.881 1.00 11.52 N ATOM 631 CA ARG A 42 0.247 4.479 5.747 1.00 52.55 C ATOM 632 C ARG A 42 -0.334 3.560 6.835 1.00 41.14 C ATOM 633 O ARG A 42 0.242 2.521 7.160 1.00 14.34 O ATOM 634 CB ARG A 42 1.033 5.635 6.385 1.00 44.25 C ATOM 635 CG ARG A 42 2.080 5.207 7.409 1.00 61.23 C ATOM 636 CD ARG A 42 2.850 6.407 7.950 1.00 42.42 C ATOM 637 NE ARG A 42 3.725 6.048 9.064 1.00 25.04 N ATOM 638 CZ ARG A 42 4.465 6.899 9.726 1.00 43.05 C ATOM 639 NH1 ARG A 42 4.491 8.153 9.401 1.00 61.41 N ATOM 640 NH2 ARG A 42 5.185 6.482 10.713 1.00 32.11 N ATOM 0 H ARG A 42 -0.774 6.037 4.773 1.00 11.52 H new ATOM 0 HA ARG A 42 0.918 3.876 5.135 1.00 52.55 H new ATOM 0 HB2 ARG A 42 1.528 6.200 5.595 1.00 44.25 H new ATOM 0 HB3 ARG A 42 0.328 6.312 6.868 1.00 44.25 H new ATOM 0 HG2 ARG A 42 1.594 4.683 8.232 1.00 61.23 H new ATOM 0 HG3 ARG A 42 2.775 4.504 6.950 1.00 61.23 H new ATOM 0 HD2 ARG A 42 3.446 6.845 7.149 1.00 42.42 H new ATOM 0 HD3 ARG A 42 2.145 7.171 8.276 1.00 42.42 H new ATOM 0 HE ARG A 42 3.761 5.068 9.344 1.00 25.04 H new ATOM 0 HH11 ARG A 42 3.929 8.489 8.619 1.00 61.41 H new ATOM 0 HH12 ARG A 42 5.073 8.804 9.927 1.00 61.41 H new ATOM 0 HH21 ARG A 42 5.174 5.495 10.971 1.00 32.11 H new ATOM 0 HH22 ARG A 42 5.765 7.139 11.235 1.00 32.11 H new ATOM 654 N LEU A 43 -1.480 3.950 7.388 1.00 44.34 N ATOM 655 CA LEU A 43 -2.164 3.143 8.404 1.00 52.13 C ATOM 656 C LEU A 43 -2.660 1.805 7.824 1.00 64.14 C ATOM 657 O LEU A 43 -2.489 0.753 8.444 1.00 14.33 O ATOM 658 CB LEU A 43 -3.335 3.930 9.003 1.00 31.52 C ATOM 659 CG LEU A 43 -2.940 5.231 9.727 1.00 45.20 C ATOM 660 CD1 LEU A 43 -4.178 5.998 10.175 1.00 21.23 C ATOM 661 CD2 LEU A 43 -2.025 4.937 10.913 1.00 3.14 C ATOM 0 H LEU A 43 -1.957 4.820 7.152 1.00 44.34 H new ATOM 0 HA LEU A 43 -1.445 2.917 9.191 1.00 52.13 H new ATOM 0 HB2 LEU A 43 -4.036 4.174 8.205 1.00 31.52 H new ATOM 0 HB3 LEU A 43 -3.864 3.287 9.706 1.00 31.52 H new ATOM 0 HG LEU A 43 -2.390 5.856 9.023 1.00 45.20 H new ATOM 0 HD11 LEU A 43 -3.875 6.913 10.684 1.00 21.23 H new ATOM 0 HD12 LEU A 43 -4.784 6.250 9.305 1.00 21.23 H new ATOM 0 HD13 LEU A 43 -4.762 5.380 10.857 1.00 21.23 H new ATOM 0 HD21 LEU A 43 -1.760 5.871 11.408 1.00 3.14 H new ATOM 0 HD22 LEU A 43 -2.542 4.286 11.619 1.00 3.14 H new ATOM 0 HD23 LEU A 43 -1.119 4.443 10.560 1.00 3.14 H new ATOM 673 N TYR A 44 -3.268 1.848 6.633 1.00 4.14 N ATOM 674 CA TYR A 44 -3.728 0.620 5.959 1.00 74.21 C ATOM 675 C TYR A 44 -2.547 -0.310 5.635 1.00 34.45 C ATOM 676 O TYR A 44 -2.638 -1.533 5.775 1.00 71.10 O ATOM 677 CB TYR A 44 -4.481 0.946 4.658 1.00 43.04 C ATOM 678 CG TYR A 44 -5.781 1.707 4.849 1.00 73.40 C ATOM 679 CD1 TYR A 44 -6.877 1.115 5.471 1.00 24.11 C ATOM 680 CD2 TYR A 44 -5.915 3.014 4.396 1.00 42.42 C ATOM 681 CE1 TYR A 44 -8.065 1.805 5.634 1.00 21.32 C ATOM 682 CE2 TYR A 44 -7.098 3.704 4.554 1.00 3.11 C ATOM 683 CZ TYR A 44 -8.168 3.100 5.175 1.00 10.23 C ATOM 684 OH TYR A 44 -9.349 3.794 5.327 1.00 44.41 O ATOM 0 H TYR A 44 -3.453 2.708 6.117 1.00 4.14 H new ATOM 0 HA TYR A 44 -4.406 0.115 6.647 1.00 74.21 H new ATOM 0 HB2 TYR A 44 -3.826 1.530 4.012 1.00 43.04 H new ATOM 0 HB3 TYR A 44 -4.695 0.014 4.135 1.00 43.04 H new ATOM 0 HD1 TYR A 44 -6.798 0.100 5.832 1.00 24.11 H new ATOM 0 HD2 TYR A 44 -5.079 3.497 3.912 1.00 42.42 H new ATOM 0 HE1 TYR A 44 -8.906 1.332 6.118 1.00 21.32 H new ATOM 0 HE2 TYR A 44 -7.185 4.717 4.191 1.00 3.11 H new ATOM 0 HH TYR A 44 -9.251 4.693 4.950 1.00 44.41 H new ATOM 694 N LEU A 45 -1.441 0.277 5.198 1.00 73.21 N ATOM 695 CA LEU A 45 -0.236 -0.485 4.866 1.00 42.43 C ATOM 696 C LEU A 45 0.365 -1.157 6.111 1.00 14.03 C ATOM 697 O LEU A 45 0.729 -2.334 6.079 1.00 15.24 O ATOM 698 CB LEU A 45 0.797 0.436 4.205 1.00 22.44 C ATOM 699 CG LEU A 45 0.322 1.118 2.910 1.00 65.33 C ATOM 700 CD1 LEU A 45 1.356 2.119 2.409 1.00 44.33 C ATOM 701 CD2 LEU A 45 0.013 0.077 1.839 1.00 11.02 C ATOM 0 H LEU A 45 -1.349 1.284 5.063 1.00 73.21 H new ATOM 0 HA LEU A 45 -0.514 -1.274 4.167 1.00 42.43 H new ATOM 0 HB2 LEU A 45 1.085 1.207 4.920 1.00 22.44 H new ATOM 0 HB3 LEU A 45 1.692 -0.145 3.985 1.00 22.44 H new ATOM 0 HG LEU A 45 -0.594 1.665 3.131 1.00 65.33 H new ATOM 0 HD11 LEU A 45 0.996 2.587 1.493 1.00 44.33 H new ATOM 0 HD12 LEU A 45 1.519 2.885 3.168 1.00 44.33 H new ATOM 0 HD13 LEU A 45 2.295 1.603 2.208 1.00 44.33 H new ATOM 0 HD21 LEU A 45 -0.321 0.578 0.930 1.00 11.02 H new ATOM 0 HD22 LEU A 45 0.911 -0.502 1.624 1.00 11.02 H new ATOM 0 HD23 LEU A 45 -0.772 -0.590 2.196 1.00 11.02 H new ATOM 713 N GLU A 46 0.456 -0.405 7.208 1.00 33.24 N ATOM 714 CA GLU A 46 1.004 -0.929 8.464 1.00 24.11 C ATOM 715 C GLU A 46 0.124 -2.031 9.078 1.00 2.32 C ATOM 716 O GLU A 46 0.646 -3.010 9.618 1.00 4.14 O ATOM 717 CB GLU A 46 1.222 0.209 9.481 1.00 61.52 C ATOM 718 CG GLU A 46 2.658 0.723 9.520 1.00 51.13 C ATOM 719 CD GLU A 46 3.643 -0.345 9.988 1.00 72.12 C ATOM 720 OE1 GLU A 46 3.784 -0.537 11.215 1.00 34.31 O ATOM 721 OE2 GLU A 46 4.269 -1.008 9.137 1.00 45.40 O ATOM 0 H GLU A 46 0.158 0.569 7.255 1.00 33.24 H new ATOM 0 HA GLU A 46 1.965 -1.382 8.222 1.00 24.11 H new ATOM 0 HB2 GLU A 46 0.555 1.036 9.238 1.00 61.52 H new ATOM 0 HB3 GLU A 46 0.943 -0.144 10.474 1.00 61.52 H new ATOM 0 HG2 GLU A 46 2.945 1.069 8.527 1.00 51.13 H new ATOM 0 HG3 GLU A 46 2.715 1.584 10.186 1.00 51.13 H new ATOM 728 N GLN A 47 -1.201 -1.882 9.005 1.00 64.43 N ATOM 729 CA GLN A 47 -2.105 -2.913 9.538 1.00 54.53 C ATOM 730 C GLN A 47 -1.992 -4.211 8.718 1.00 12.13 C ATOM 731 O GLN A 47 -2.058 -5.308 9.265 1.00 41.13 O ATOM 732 CB GLN A 47 -3.564 -2.425 9.580 1.00 13.33 C ATOM 733 CG GLN A 47 -4.200 -2.228 8.210 1.00 42.44 C ATOM 734 CD GLN A 47 -5.643 -1.763 8.290 1.00 74.32 C ATOM 735 OE1 GLN A 47 -5.927 -0.570 8.295 1.00 53.35 O ATOM 736 NE2 GLN A 47 -6.563 -2.700 8.359 1.00 63.04 N ATOM 0 H GLN A 47 -1.668 -1.075 8.591 1.00 64.43 H new ATOM 0 HA GLN A 47 -1.798 -3.119 10.563 1.00 54.53 H new ATOM 0 HB2 GLN A 47 -4.159 -3.144 10.144 1.00 13.33 H new ATOM 0 HB3 GLN A 47 -3.604 -1.482 10.125 1.00 13.33 H new ATOM 0 HG2 GLN A 47 -3.619 -1.498 7.647 1.00 42.44 H new ATOM 0 HG3 GLN A 47 -4.156 -3.166 7.656 1.00 42.44 H new ATOM 0 HE21 GLN A 47 -6.291 -3.683 8.352 1.00 63.04 H new ATOM 0 HE22 GLN A 47 -7.548 -2.444 8.419 1.00 63.04 H new ATOM 745 N LEU A 48 -1.809 -4.076 7.401 1.00 5.45 N ATOM 746 CA LEU A 48 -1.545 -5.234 6.536 1.00 73.40 C ATOM 747 C LEU A 48 -0.168 -5.836 6.836 1.00 15.43 C ATOM 748 O LEU A 48 0.010 -7.055 6.831 1.00 44.11 O ATOM 749 CB LEU A 48 -1.630 -4.837 5.059 1.00 75.01 C ATOM 750 CG LEU A 48 -3.032 -4.475 4.558 1.00 31.15 C ATOM 751 CD1 LEU A 48 -2.984 -4.039 3.097 1.00 42.45 C ATOM 752 CD2 LEU A 48 -3.985 -5.654 4.747 1.00 1.35 C ATOM 0 H LEU A 48 -1.838 -3.182 6.911 1.00 5.45 H new ATOM 0 HA LEU A 48 -2.307 -5.986 6.742 1.00 73.40 H new ATOM 0 HB2 LEU A 48 -0.971 -3.986 4.890 1.00 75.01 H new ATOM 0 HB3 LEU A 48 -1.248 -5.661 4.456 1.00 75.01 H new ATOM 0 HG LEU A 48 -3.406 -3.637 5.146 1.00 31.15 H new ATOM 0 HD11 LEU A 48 -3.989 -3.786 2.760 1.00 42.45 H new ATOM 0 HD12 LEU A 48 -2.338 -3.167 2.999 1.00 42.45 H new ATOM 0 HD13 LEU A 48 -2.591 -4.852 2.487 1.00 42.45 H new ATOM 0 HD21 LEU A 48 -4.977 -5.381 4.386 1.00 1.35 H new ATOM 0 HD22 LEU A 48 -3.618 -6.512 4.185 1.00 1.35 H new ATOM 0 HD23 LEU A 48 -4.041 -5.910 5.805 1.00 1.35 H new ATOM 764 N HIS A 49 0.804 -4.967 7.094 1.00 40.42 N ATOM 765 CA HIS A 49 2.147 -5.388 7.497 1.00 60.33 C ATOM 766 C HIS A 49 2.130 -6.020 8.903 1.00 71.45 C ATOM 767 O HIS A 49 3.027 -6.777 9.269 1.00 41.33 O ATOM 768 CB HIS A 49 3.091 -4.177 7.452 1.00 32.35 C ATOM 769 CG HIS A 49 4.488 -4.461 7.908 1.00 54.33 C ATOM 770 ND1 HIS A 49 5.152 -3.667 8.815 1.00 34.31 N ATOM 771 CD2 HIS A 49 5.357 -5.445 7.573 1.00 72.41 C ATOM 772 CE1 HIS A 49 6.358 -4.148 9.021 1.00 11.35 C ATOM 773 NE2 HIS A 49 6.513 -5.227 8.281 1.00 0.45 N ATOM 0 H HIS A 49 0.687 -3.956 7.031 1.00 40.42 H new ATOM 0 HA HIS A 49 2.505 -6.149 6.803 1.00 60.33 H new ATOM 0 HB2 HIS A 49 3.126 -3.797 6.431 1.00 32.35 H new ATOM 0 HB3 HIS A 49 2.674 -3.384 8.073 1.00 32.35 H new ATOM 0 HD1 HIS A 49 4.767 -2.833 9.259 1.00 34.31 H new ATOM 0 HD2 HIS A 49 5.174 -6.251 6.878 1.00 72.41 H new ATOM 0 HE1 HIS A 49 7.098 -3.729 9.686 1.00 11.35 H new ATOM 782 N ASP A 50 1.097 -5.699 9.680 1.00 62.34 N ATOM 783 CA ASP A 50 0.929 -6.251 11.027 1.00 3.50 C ATOM 784 C ASP A 50 0.259 -7.641 10.992 1.00 30.55 C ATOM 785 O ASP A 50 0.763 -8.598 11.586 1.00 72.23 O ATOM 786 CB ASP A 50 0.101 -5.276 11.874 1.00 14.34 C ATOM 787 CG ASP A 50 -0.088 -5.748 13.303 1.00 14.02 C ATOM 788 OD1 ASP A 50 0.886 -5.697 14.084 1.00 44.50 O ATOM 789 OD2 ASP A 50 -1.206 -6.169 13.655 1.00 11.32 O ATOM 0 H ASP A 50 0.358 -5.055 9.399 1.00 62.34 H new ATOM 0 HA ASP A 50 1.915 -6.379 11.474 1.00 3.50 H new ATOM 0 HB2 ASP A 50 0.591 -4.302 11.880 1.00 14.34 H new ATOM 0 HB3 ASP A 50 -0.876 -5.139 11.410 1.00 14.34 H new ATOM 794 N VAL A 51 -0.871 -7.746 10.288 1.00 30.30 N ATOM 795 CA VAL A 51 -1.633 -9.004 10.222 1.00 43.42 C ATOM 796 C VAL A 51 -0.918 -10.093 9.394 1.00 51.20 C ATOM 797 O VAL A 51 -1.067 -11.285 9.667 1.00 45.22 O ATOM 798 CB VAL A 51 -3.056 -8.781 9.649 1.00 42.03 C ATOM 799 CG1 VAL A 51 -3.854 -7.823 10.536 1.00 1.33 C ATOM 800 CG2 VAL A 51 -2.994 -8.268 8.211 1.00 51.21 C ATOM 0 H VAL A 51 -1.281 -6.979 9.755 1.00 30.30 H new ATOM 0 HA VAL A 51 -1.708 -9.354 11.252 1.00 43.42 H new ATOM 0 HB VAL A 51 -3.570 -9.742 9.639 1.00 42.03 H new ATOM 0 HG11 VAL A 51 -4.849 -7.681 10.115 1.00 1.33 H new ATOM 0 HG12 VAL A 51 -3.941 -8.242 11.538 1.00 1.33 H new ATOM 0 HG13 VAL A 51 -3.341 -6.862 10.587 1.00 1.33 H new ATOM 0 HG21 VAL A 51 -4.006 -8.120 7.833 1.00 51.21 H new ATOM 0 HG22 VAL A 51 -2.455 -7.321 8.186 1.00 51.21 H new ATOM 0 HG23 VAL A 51 -2.477 -8.997 7.587 1.00 51.21 H new ATOM 810 N GLY A 52 -0.150 -9.686 8.380 1.00 74.23 N ATOM 811 CA GLY A 52 0.597 -10.652 7.568 1.00 52.11 C ATOM 812 C GLY A 52 0.175 -10.690 6.095 1.00 13.05 C ATOM 813 O GLY A 52 0.026 -11.767 5.511 1.00 14.10 O ATOM 0 H GLY A 52 -0.029 -8.711 8.104 1.00 74.23 H new ATOM 0 HA2 GLY A 52 1.659 -10.414 7.625 1.00 52.11 H new ATOM 0 HA3 GLY A 52 0.470 -11.646 7.997 1.00 52.11 H new ATOM 817 N VAL A 53 -0.015 -9.517 5.493 1.00 51.42 N ATOM 818 CA VAL A 53 -0.354 -9.411 4.063 1.00 75.23 C ATOM 819 C VAL A 53 0.754 -8.685 3.278 1.00 11.41 C ATOM 820 O VAL A 53 1.063 -9.039 2.140 1.00 64.33 O ATOM 821 CB VAL A 53 -1.700 -8.667 3.848 1.00 2.21 C ATOM 822 CG1 VAL A 53 -2.047 -8.565 2.362 1.00 41.41 C ATOM 823 CG2 VAL A 53 -2.823 -9.357 4.619 1.00 73.14 C ATOM 0 H VAL A 53 0.059 -8.619 5.971 1.00 51.42 H new ATOM 0 HA VAL A 53 -0.450 -10.430 3.689 1.00 75.23 H new ATOM 0 HB VAL A 53 -1.588 -7.653 4.233 1.00 2.21 H new ATOM 0 HG11 VAL A 53 -2.995 -8.039 2.245 1.00 41.41 H new ATOM 0 HG12 VAL A 53 -1.261 -8.017 1.842 1.00 41.41 H new ATOM 0 HG13 VAL A 53 -2.133 -9.566 1.939 1.00 41.41 H new ATOM 0 HG21 VAL A 53 -3.758 -8.822 4.456 1.00 73.14 H new ATOM 0 HG22 VAL A 53 -2.927 -10.384 4.269 1.00 73.14 H new ATOM 0 HG23 VAL A 53 -2.586 -9.359 5.683 1.00 73.14 H new ATOM 833 N LEU A 54 1.344 -7.660 3.896 1.00 50.32 N ATOM 834 CA LEU A 54 2.428 -6.892 3.266 1.00 14.33 C ATOM 835 C LEU A 54 3.772 -7.128 3.970 1.00 12.22 C ATOM 836 O LEU A 54 3.847 -7.155 5.201 1.00 32.21 O ATOM 837 CB LEU A 54 2.114 -5.386 3.283 1.00 41.53 C ATOM 838 CG LEU A 54 0.878 -4.945 2.484 1.00 0.31 C ATOM 839 CD1 LEU A 54 0.692 -3.433 2.577 1.00 25.21 C ATOM 840 CD2 LEU A 54 0.982 -5.387 1.025 1.00 12.05 C ATOM 0 H LEU A 54 1.092 -7.340 4.831 1.00 50.32 H new ATOM 0 HA LEU A 54 2.504 -7.239 2.236 1.00 14.33 H new ATOM 0 HB2 LEU A 54 1.982 -5.075 4.319 1.00 41.53 H new ATOM 0 HB3 LEU A 54 2.981 -4.850 2.897 1.00 41.53 H new ATOM 0 HG LEU A 54 0.003 -5.428 2.920 1.00 0.31 H new ATOM 0 HD11 LEU A 54 -0.188 -3.139 2.005 1.00 25.21 H new ATOM 0 HD12 LEU A 54 0.559 -3.146 3.620 1.00 25.21 H new ATOM 0 HD13 LEU A 54 1.572 -2.933 2.172 1.00 25.21 H new ATOM 0 HD21 LEU A 54 0.094 -5.062 0.482 1.00 12.05 H new ATOM 0 HD22 LEU A 54 1.868 -4.941 0.572 1.00 12.05 H new ATOM 0 HD23 LEU A 54 1.058 -6.473 0.978 1.00 12.05 H new ATOM 852 N GLU A 55 4.825 -7.299 3.178 1.00 50.32 N ATOM 853 CA GLU A 55 6.194 -7.374 3.700 1.00 54.01 C ATOM 854 C GLU A 55 6.923 -6.045 3.443 1.00 51.23 C ATOM 855 O GLU A 55 6.815 -5.476 2.351 1.00 52.21 O ATOM 856 CB GLU A 55 6.964 -8.517 3.022 1.00 30.41 C ATOM 857 CG GLU A 55 8.353 -8.754 3.610 1.00 14.54 C ATOM 858 CD GLU A 55 9.212 -9.665 2.749 1.00 15.13 C ATOM 859 OE1 GLU A 55 8.944 -10.884 2.699 1.00 11.34 O ATOM 860 OE2 GLU A 55 10.159 -9.161 2.110 1.00 42.23 O ATOM 0 H GLU A 55 4.760 -7.389 2.164 1.00 50.32 H new ATOM 0 HA GLU A 55 6.147 -7.565 4.772 1.00 54.01 H new ATOM 0 HB2 GLU A 55 6.382 -9.435 3.105 1.00 30.41 H new ATOM 0 HB3 GLU A 55 7.062 -8.297 1.959 1.00 30.41 H new ATOM 0 HG2 GLU A 55 8.858 -7.796 3.733 1.00 14.54 H new ATOM 0 HG3 GLU A 55 8.252 -9.191 4.604 1.00 14.54 H new ATOM 867 N LYS A 56 7.653 -5.542 4.434 1.00 55.11 N ATOM 868 CA LYS A 56 8.377 -4.280 4.264 1.00 34.35 C ATOM 869 C LYS A 56 9.824 -4.532 3.818 1.00 64.54 C ATOM 870 O LYS A 56 10.457 -5.510 4.227 1.00 54.51 O ATOM 871 CB LYS A 56 8.371 -3.449 5.562 1.00 1.00 C ATOM 872 CG LYS A 56 9.474 -3.825 6.552 1.00 60.22 C ATOM 873 CD LYS A 56 9.468 -2.940 7.793 1.00 64.23 C ATOM 874 CE LYS A 56 10.701 -3.180 8.661 1.00 45.14 C ATOM 875 NZ LYS A 56 10.867 -4.614 9.028 1.00 24.20 N ATOM 0 H LYS A 56 7.760 -5.978 5.350 1.00 55.11 H new ATOM 0 HA LYS A 56 7.861 -3.715 3.488 1.00 34.35 H new ATOM 0 HB2 LYS A 56 8.473 -2.394 5.305 1.00 1.00 H new ATOM 0 HB3 LYS A 56 7.404 -3.566 6.051 1.00 1.00 H new ATOM 0 HG2 LYS A 56 9.351 -4.866 6.851 1.00 60.22 H new ATOM 0 HG3 LYS A 56 10.443 -3.748 6.059 1.00 60.22 H new ATOM 0 HD2 LYS A 56 9.432 -1.893 7.493 1.00 64.23 H new ATOM 0 HD3 LYS A 56 8.568 -3.136 8.376 1.00 64.23 H new ATOM 0 HE2 LYS A 56 11.589 -2.839 8.128 1.00 45.14 H new ATOM 0 HE3 LYS A 56 10.625 -2.582 9.569 1.00 45.14 H new ATOM 0 HZ1 LYS A 56 11.599 -4.702 9.761 1.00 24.20 H new ATOM 0 HZ2 LYS A 56 9.966 -4.986 9.391 1.00 24.20 H new ATOM 0 HZ3 LYS A 56 11.152 -5.157 8.188 1.00 24.20 H new ATOM 889 N VAL A 57 10.331 -3.651 2.970 1.00 1.41 N ATOM 890 CA VAL A 57 11.736 -3.673 2.566 1.00 1.20 C ATOM 891 C VAL A 57 12.493 -2.558 3.298 1.00 52.12 C ATOM 892 O VAL A 57 11.945 -1.470 3.508 1.00 4.14 O ATOM 893 CB VAL A 57 11.885 -3.492 1.033 1.00 60.44 C ATOM 894 CG1 VAL A 57 13.317 -3.760 0.580 1.00 5.24 C ATOM 895 CG2 VAL A 57 10.900 -4.389 0.281 1.00 34.13 C ATOM 0 H VAL A 57 9.787 -2.902 2.542 1.00 1.41 H new ATOM 0 HA VAL A 57 12.156 -4.643 2.831 1.00 1.20 H new ATOM 0 HB VAL A 57 11.650 -2.454 0.797 1.00 60.44 H new ATOM 0 HG11 VAL A 57 13.389 -3.625 -0.499 1.00 5.24 H new ATOM 0 HG12 VAL A 57 13.992 -3.065 1.078 1.00 5.24 H new ATOM 0 HG13 VAL A 57 13.595 -4.782 0.837 1.00 5.24 H new ATOM 0 HG21 VAL A 57 11.023 -4.245 -0.792 1.00 34.13 H new ATOM 0 HG22 VAL A 57 11.093 -5.432 0.532 1.00 34.13 H new ATOM 0 HG23 VAL A 57 9.881 -4.130 0.567 1.00 34.13 H new ATOM 1002 N LEU A 66 9.701 0.354 2.278 1.00 22.14 N ATOM 1003 CA LEU A 66 9.012 0.009 1.028 1.00 55.31 C ATOM 1004 C LEU A 66 8.023 -1.149 1.244 1.00 0.31 C ATOM 1005 O LEU A 66 8.291 -2.075 2.006 1.00 50.10 O ATOM 1006 CB LEU A 66 10.032 -0.368 -0.055 1.00 54.43 C ATOM 1007 CG LEU A 66 11.172 0.645 -0.278 1.00 11.53 C ATOM 1008 CD1 LEU A 66 12.125 0.153 -1.364 1.00 30.34 C ATOM 1009 CD2 LEU A 66 10.614 2.022 -0.631 1.00 15.12 C ATOM 0 HA LEU A 66 8.450 0.884 0.700 1.00 55.31 H new ATOM 0 HB2 LEU A 66 10.472 -1.331 0.205 1.00 54.43 H new ATOM 0 HB3 LEU A 66 9.501 -0.504 -0.997 1.00 54.43 H new ATOM 0 HG LEU A 66 11.732 0.736 0.652 1.00 11.53 H new ATOM 0 HD11 LEU A 66 12.922 0.882 -1.506 1.00 30.34 H new ATOM 0 HD12 LEU A 66 12.556 -0.802 -1.064 1.00 30.34 H new ATOM 0 HD13 LEU A 66 11.578 0.027 -2.298 1.00 30.34 H new ATOM 0 HD21 LEU A 66 11.437 2.720 -0.784 1.00 15.12 H new ATOM 0 HD22 LEU A 66 10.023 1.952 -1.544 1.00 15.12 H new ATOM 0 HD23 LEU A 66 9.983 2.378 0.183 1.00 15.12 H new ATOM 1021 N TRP A 67 6.885 -1.101 0.559 1.00 21.05 N ATOM 1022 CA TRP A 67 5.827 -2.103 0.738 1.00 43.22 C ATOM 1023 C TRP A 67 5.751 -3.074 -0.451 1.00 70.22 C ATOM 1024 O TRP A 67 5.663 -2.654 -1.606 1.00 62.22 O ATOM 1025 CB TRP A 67 4.472 -1.405 0.914 1.00 73.24 C ATOM 1026 CG TRP A 67 4.498 -0.314 1.941 1.00 61.45 C ATOM 1027 CD1 TRP A 67 4.591 1.027 1.707 1.00 53.22 C ATOM 1028 CD2 TRP A 67 4.451 -0.472 3.363 1.00 60.53 C ATOM 1029 NE1 TRP A 67 4.591 1.712 2.895 1.00 30.44 N ATOM 1030 CE2 TRP A 67 4.510 0.815 3.926 1.00 3.33 C ATOM 1031 CE3 TRP A 67 4.361 -1.579 4.215 1.00 62.00 C ATOM 1032 CZ2 TRP A 67 4.483 1.026 5.302 1.00 11.45 C ATOM 1033 CZ3 TRP A 67 4.337 -1.367 5.579 1.00 63.22 C ATOM 1034 CH2 TRP A 67 4.396 -0.073 6.110 1.00 40.14 C ATOM 0 H TRP A 67 6.667 -0.379 -0.128 1.00 21.05 H new ATOM 0 HA TRP A 67 6.069 -2.681 1.630 1.00 43.22 H new ATOM 0 HB2 TRP A 67 4.159 -0.987 -0.043 1.00 73.24 H new ATOM 0 HB3 TRP A 67 3.724 -2.145 1.198 1.00 73.24 H new ATOM 0 HD1 TRP A 67 4.655 1.482 0.730 1.00 53.22 H new ATOM 0 HE1 TRP A 67 4.643 2.726 2.994 1.00 30.44 H new ATOM 0 HE3 TRP A 67 4.311 -2.580 3.813 1.00 62.00 H new ATOM 0 HZ2 TRP A 67 4.529 2.022 5.716 1.00 11.45 H new ATOM 0 HZ3 TRP A 67 4.272 -2.213 6.247 1.00 63.22 H new ATOM 0 HH2 TRP A 67 4.372 0.060 7.182 1.00 40.14 H new ATOM 1045 N ARG A 68 5.785 -4.377 -0.164 1.00 53.42 N ATOM 1046 CA ARG A 68 5.582 -5.397 -1.199 1.00 22.13 C ATOM 1047 C ARG A 68 4.734 -6.567 -0.661 1.00 74.24 C ATOM 1048 O ARG A 68 5.080 -7.200 0.338 1.00 14.22 O ATOM 1049 CB ARG A 68 6.932 -5.907 -1.751 1.00 73.14 C ATOM 1050 CG ARG A 68 7.775 -6.717 -0.763 1.00 23.31 C ATOM 1051 CD ARG A 68 9.089 -7.188 -1.390 1.00 34.55 C ATOM 1052 NE ARG A 68 9.740 -8.223 -0.585 1.00 72.30 N ATOM 1053 CZ ARG A 68 10.456 -9.202 -1.077 1.00 62.32 C ATOM 1054 NH1 ARG A 68 10.713 -9.269 -2.343 1.00 72.11 N ATOM 1055 NH2 ARG A 68 10.930 -10.105 -0.288 1.00 34.15 N ATOM 0 H ARG A 68 5.950 -4.751 0.771 1.00 53.42 H new ATOM 0 HA ARG A 68 5.037 -4.933 -2.021 1.00 22.13 H new ATOM 0 HB2 ARG A 68 6.738 -6.523 -2.629 1.00 73.14 H new ATOM 0 HB3 ARG A 68 7.517 -5.050 -2.086 1.00 73.14 H new ATOM 0 HG2 ARG A 68 7.989 -6.109 0.116 1.00 23.31 H new ATOM 0 HG3 ARG A 68 7.205 -7.581 -0.422 1.00 23.31 H new ATOM 0 HD2 ARG A 68 8.895 -7.575 -2.390 1.00 34.55 H new ATOM 0 HD3 ARG A 68 9.763 -6.338 -1.502 1.00 34.55 H new ATOM 0 HE ARG A 68 9.628 -8.178 0.428 1.00 72.30 H new ATOM 0 HH11 ARG A 68 10.356 -8.552 -2.975 1.00 72.11 H new ATOM 0 HH12 ARG A 68 11.273 -10.039 -2.710 1.00 72.11 H new ATOM 0 HH21 ARG A 68 10.746 -10.054 0.714 1.00 34.15 H new ATOM 0 HH22 ARG A 68 11.489 -10.870 -0.666 1.00 34.15 H new ATOM 1069 N LEU A 69 3.598 -6.831 -1.311 1.00 41.23 N ATOM 1070 CA LEU A 69 2.732 -7.951 -0.921 1.00 32.02 C ATOM 1071 C LEU A 69 3.385 -9.306 -1.233 1.00 55.14 C ATOM 1072 O LEU A 69 4.315 -9.391 -2.036 1.00 34.03 O ATOM 1073 CB LEU A 69 1.349 -7.836 -1.598 1.00 74.53 C ATOM 1074 CG LEU A 69 1.343 -7.631 -3.130 1.00 74.21 C ATOM 1075 CD1 LEU A 69 1.716 -8.906 -3.886 1.00 30.21 C ATOM 1076 CD2 LEU A 69 -0.019 -7.123 -3.591 1.00 75.13 C ATOM 0 H LEU A 69 3.256 -6.290 -2.105 1.00 41.23 H new ATOM 0 HA LEU A 69 2.590 -7.898 0.158 1.00 32.02 H new ATOM 0 HB2 LEU A 69 0.783 -8.740 -1.373 1.00 74.53 H new ATOM 0 HB3 LEU A 69 0.814 -7.004 -1.141 1.00 74.53 H new ATOM 0 HG LEU A 69 2.103 -6.884 -3.359 1.00 74.21 H new ATOM 0 HD11 LEU A 69 1.698 -8.712 -4.958 1.00 30.21 H new ATOM 0 HD12 LEU A 69 2.716 -9.224 -3.592 1.00 30.21 H new ATOM 0 HD13 LEU A 69 1.000 -9.693 -3.648 1.00 30.21 H new ATOM 0 HD21 LEU A 69 -0.008 -6.983 -4.672 1.00 75.13 H new ATOM 0 HD22 LEU A 69 -0.787 -7.850 -3.327 1.00 75.13 H new ATOM 0 HD23 LEU A 69 -0.236 -6.172 -3.104 1.00 75.13 H new ATOM 1088 N LEU A 70 2.890 -10.361 -0.591 1.00 51.01 N ATOM 1089 CA LEU A 70 3.419 -11.715 -0.804 1.00 1.30 C ATOM 1090 C LEU A 70 2.288 -12.757 -0.872 1.00 22.41 C ATOM 1091 O LEU A 70 2.458 -13.900 -0.447 1.00 23.15 O ATOM 1092 CB LEU A 70 4.437 -12.086 0.298 1.00 51.32 C ATOM 1093 CG LEU A 70 3.928 -12.056 1.756 1.00 4.23 C ATOM 1094 CD1 LEU A 70 4.897 -12.803 2.674 1.00 23.43 C ATOM 1095 CD2 LEU A 70 3.743 -10.619 2.243 1.00 30.12 C ATOM 0 H LEU A 70 2.124 -10.310 0.081 1.00 51.01 H new ATOM 0 HA LEU A 70 3.934 -11.720 -1.765 1.00 1.30 H new ATOM 0 HB2 LEU A 70 4.813 -13.088 0.090 1.00 51.32 H new ATOM 0 HB3 LEU A 70 5.285 -11.405 0.220 1.00 51.32 H new ATOM 0 HG LEU A 70 2.959 -12.554 1.785 1.00 4.23 H new ATOM 0 HD11 LEU A 70 4.524 -12.773 3.698 1.00 23.43 H new ATOM 0 HD12 LEU A 70 4.980 -13.840 2.348 1.00 23.43 H new ATOM 0 HD13 LEU A 70 5.878 -12.329 2.631 1.00 23.43 H new ATOM 0 HD21 LEU A 70 3.384 -10.627 3.272 1.00 30.12 H new ATOM 0 HD22 LEU A 70 4.697 -10.093 2.195 1.00 30.12 H new ATOM 0 HD23 LEU A 70 3.016 -10.111 1.609 1.00 30.12 H new