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+ 149:sc= -1.77! (180deg=-3.28!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -1.06 K(o=-1.1,f=-4.5!) USER MOD Single : A 18 ASN : amide:sc= -1.27 K(o=-1.3,f=-0.43) USER MOD Single : A 19 MET CE :methyl 161:sc= 0 (180deg=-0.0696) USER MOD Single : A 26 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.105) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.899 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=-0.00208 K(o=-0.0021,f=-1.9) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.867 K(o=-0.87,f=-0.22) USER MOD Single : A 49 HIS : no HE2:sc= 0.948 K(o=0.95,f=-3.7!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N ILE A 5 -12.283 -1.322 1.952 1.00 71.11 N ATOM 58 CA ILE A 5 -11.649 -0.436 0.962 1.00 62.33 C ATOM 59 C ILE A 5 -10.184 -0.841 0.699 1.00 2.22 C ATOM 60 O ILE A 5 -9.618 -0.542 -0.360 1.00 31.34 O ATOM 61 CB ILE A 5 -11.702 1.043 1.434 1.00 32.52 C ATOM 62 CG1 ILE A 5 -11.133 1.988 0.357 1.00 64.11 C ATOM 63 CG2 ILE A 5 -10.961 1.218 2.763 1.00 60.25 C ATOM 64 CD1 ILE A 5 -11.166 3.454 0.746 1.00 62.44 C ATOM 0 HA ILE A 5 -12.209 -0.537 0.032 1.00 62.33 H new ATOM 0 HB ILE A 5 -12.747 1.308 1.593 1.00 32.52 H new ATOM 0 HG12 ILE A 5 -10.103 1.702 0.144 1.00 64.11 H new ATOM 0 HG13 ILE A 5 -11.698 1.854 -0.565 1.00 64.11 H new ATOM 0 HG21 ILE A 5 -11.012 2.262 3.073 1.00 60.25 H new ATOM 0 HG22 ILE A 5 -11.425 0.590 3.524 1.00 60.25 H new ATOM 0 HG23 ILE A 5 -9.918 0.927 2.639 1.00 60.25 H new ATOM 0 HD11 ILE A 5 -10.749 4.054 -0.063 1.00 62.44 H new ATOM 0 HD12 ILE A 5 -12.196 3.758 0.930 1.00 62.44 H new ATOM 0 HD13 ILE A 5 -10.576 3.604 1.650 1.00 62.44 H new ATOM 76 N VAL A 6 -9.584 -1.544 1.662 1.00 62.44 N ATOM 77 CA VAL A 6 -8.168 -1.934 1.591 1.00 42.52 C ATOM 78 C VAL A 6 -7.840 -2.746 0.322 1.00 72.22 C ATOM 79 O VAL A 6 -6.720 -2.679 -0.187 1.00 34.42 O ATOM 80 CB VAL A 6 -7.755 -2.753 2.841 1.00 61.13 C ATOM 81 CG1 VAL A 6 -6.270 -3.108 2.799 1.00 40.30 C ATOM 82 CG2 VAL A 6 -8.090 -1.988 4.119 1.00 63.21 C ATOM 0 H VAL A 6 -10.059 -1.859 2.508 1.00 62.44 H new ATOM 0 HA VAL A 6 -7.599 -1.005 1.554 1.00 42.52 H new ATOM 0 HB VAL A 6 -8.323 -3.683 2.837 1.00 61.13 H new ATOM 0 HG11 VAL A 6 -6.008 -3.682 3.688 1.00 40.30 H new ATOM 0 HG12 VAL A 6 -6.063 -3.702 1.909 1.00 40.30 H new ATOM 0 HG13 VAL A 6 -5.678 -2.193 2.770 1.00 40.30 H new ATOM 0 HG21 VAL A 6 -7.793 -2.579 4.985 1.00 63.21 H new ATOM 0 HG22 VAL A 6 -7.554 -1.039 4.126 1.00 63.21 H new ATOM 0 HG23 VAL A 6 -9.163 -1.799 4.159 1.00 63.21 H new ATOM 92 N THR A 7 -8.816 -3.500 -0.191 1.00 0.25 N ATOM 93 CA THR A 7 -8.614 -4.321 -1.398 1.00 75.12 C ATOM 94 C THR A 7 -8.031 -3.491 -2.554 1.00 23.12 C ATOM 95 O THR A 7 -7.146 -3.951 -3.281 1.00 33.53 O ATOM 96 CB THR A 7 -9.932 -4.978 -1.872 1.00 3.31 C ATOM 97 OG1 THR A 7 -10.572 -5.646 -0.776 1.00 33.41 O ATOM 98 CG2 THR A 7 -9.673 -5.982 -2.992 1.00 74.03 C ATOM 0 H THR A 7 -9.753 -3.562 0.206 1.00 0.25 H new ATOM 0 HA THR A 7 -7.906 -5.102 -1.120 1.00 75.12 H new ATOM 0 HB THR A 7 -10.581 -4.189 -2.252 1.00 3.31 H new ATOM 0 HG1 THR A 7 -11.406 -6.057 -1.086 1.00 33.41 H new ATOM 0 HG21 THR A 7 -10.617 -6.428 -3.306 1.00 74.03 H new ATOM 0 HG22 THR A 7 -9.214 -5.472 -3.839 1.00 74.03 H new ATOM 0 HG23 THR A 7 -9.004 -6.764 -2.632 1.00 74.03 H new ATOM 106 N LYS A 8 -8.531 -2.263 -2.715 1.00 3.11 N ATOM 107 CA LYS A 8 -7.983 -1.315 -3.691 1.00 25.50 C ATOM 108 C LYS A 8 -6.474 -1.125 -3.476 1.00 2.33 C ATOM 109 O LYS A 8 -5.677 -1.281 -4.399 1.00 23.31 O ATOM 110 CB LYS A 8 -8.702 0.040 -3.569 1.00 73.11 C ATOM 111 CG LYS A 8 -8.101 1.150 -4.435 1.00 3.03 C ATOM 112 CD LYS A 8 -8.742 2.514 -4.165 1.00 44.30 C ATOM 113 CE LYS A 8 -10.103 2.683 -4.841 1.00 21.02 C ATOM 114 NZ LYS A 8 -11.105 1.679 -4.396 1.00 25.14 N ATOM 0 H LYS A 8 -9.319 -1.900 -2.179 1.00 3.11 H new ATOM 0 HA LYS A 8 -8.143 -1.719 -4.690 1.00 25.50 H new ATOM 0 HB2 LYS A 8 -9.749 -0.091 -3.842 1.00 73.11 H new ATOM 0 HB3 LYS A 8 -8.681 0.357 -2.526 1.00 73.11 H new ATOM 0 HG2 LYS A 8 -7.029 1.212 -4.248 1.00 3.03 H new ATOM 0 HG3 LYS A 8 -8.227 0.894 -5.487 1.00 3.03 H new ATOM 0 HD2 LYS A 8 -8.858 2.647 -3.089 1.00 44.30 H new ATOM 0 HD3 LYS A 8 -8.071 3.299 -4.513 1.00 44.30 H new ATOM 0 HE2 LYS A 8 -10.483 3.683 -4.633 1.00 21.02 H new ATOM 0 HE3 LYS A 8 -9.977 2.608 -5.921 1.00 21.02 H new ATOM 0 HZ1 LYS A 8 -12.056 2.098 -4.433 1.00 25.14 H new ATOM 0 HZ2 LYS A 8 -11.068 0.850 -5.023 1.00 25.14 H new ATOM 0 HZ3 LYS A 8 -10.893 1.386 -3.421 1.00 25.14 H new ATOM 128 N ILE A 9 -6.100 -0.814 -2.237 1.00 25.34 N ATOM 129 CA ILE A 9 -4.696 -0.602 -1.865 1.00 14.14 C ATOM 130 C ILE A 9 -3.841 -1.850 -2.148 1.00 22.22 C ATOM 131 O ILE A 9 -2.750 -1.749 -2.712 1.00 54.55 O ATOM 132 CB ILE A 9 -4.579 -0.210 -0.369 1.00 2.25 C ATOM 133 CG1 ILE A 9 -5.347 1.100 -0.106 1.00 0.42 C ATOM 134 CG2 ILE A 9 -3.114 -0.081 0.052 1.00 21.43 C ATOM 135 CD1 ILE A 9 -5.313 1.557 1.338 1.00 43.22 C ATOM 0 H ILE A 9 -6.755 -0.701 -1.463 1.00 25.34 H new ATOM 0 HA ILE A 9 -4.317 0.215 -2.478 1.00 14.14 H new ATOM 0 HB ILE A 9 -5.025 -1.002 0.233 1.00 2.25 H new ATOM 0 HG12 ILE A 9 -4.929 1.886 -0.735 1.00 0.42 H new ATOM 0 HG13 ILE A 9 -6.385 0.967 -0.410 1.00 0.42 H new ATOM 0 HG21 ILE A 9 -3.061 0.195 1.105 1.00 21.43 H new ATOM 0 HG22 ILE A 9 -2.607 -1.034 -0.100 1.00 21.43 H new ATOM 0 HG23 ILE A 9 -2.629 0.688 -0.549 1.00 21.43 H new ATOM 0 HD11 ILE A 9 -5.876 2.485 1.439 1.00 43.22 H new ATOM 0 HD12 ILE A 9 -5.759 0.791 1.973 1.00 43.22 H new ATOM 0 HD13 ILE A 9 -4.280 1.724 1.642 1.00 43.22 H new ATOM 147 N ILE A 10 -4.350 -3.025 -1.768 1.00 11.13 N ATOM 148 CA ILE A 10 -3.656 -4.295 -2.029 1.00 52.25 C ATOM 149 C ILE A 10 -3.415 -4.494 -3.537 1.00 4.31 C ATOM 150 O ILE A 10 -2.332 -4.908 -3.960 1.00 30.12 O ATOM 151 CB ILE A 10 -4.458 -5.504 -1.473 1.00 4.43 C ATOM 152 CG1 ILE A 10 -4.694 -5.346 0.038 1.00 11.31 C ATOM 153 CG2 ILE A 10 -3.735 -6.820 -1.771 1.00 10.35 C ATOM 154 CD1 ILE A 10 -5.521 -6.458 0.653 1.00 51.35 C ATOM 0 H ILE A 10 -5.239 -3.126 -1.279 1.00 11.13 H new ATOM 0 HA ILE A 10 -2.695 -4.244 -1.516 1.00 52.25 H new ATOM 0 HB ILE A 10 -5.427 -5.529 -1.972 1.00 4.43 H new ATOM 0 HG12 ILE A 10 -3.729 -5.303 0.543 1.00 11.31 H new ATOM 0 HG13 ILE A 10 -5.192 -4.394 0.220 1.00 11.31 H new ATOM 0 HG21 ILE A 10 -4.315 -7.652 -1.372 1.00 10.35 H new ATOM 0 HG22 ILE A 10 -3.624 -6.938 -2.849 1.00 10.35 H new ATOM 0 HG23 ILE A 10 -2.750 -6.808 -1.304 1.00 10.35 H new ATOM 0 HD11 ILE A 10 -5.642 -6.273 1.720 1.00 51.35 H new ATOM 0 HD12 ILE A 10 -6.501 -6.489 0.176 1.00 51.35 H new ATOM 0 HD13 ILE A 10 -5.015 -7.412 0.505 1.00 51.35 H new ATOM 166 N SER A 11 -4.433 -4.191 -4.340 1.00 23.13 N ATOM 167 CA SER A 11 -4.329 -4.300 -5.802 1.00 53.14 C ATOM 168 C SER A 11 -3.286 -3.321 -6.359 1.00 13.31 C ATOM 169 O SER A 11 -2.522 -3.664 -7.261 1.00 4.24 O ATOM 170 CB SER A 11 -5.690 -4.041 -6.464 1.00 70.31 C ATOM 171 OG SER A 11 -5.620 -4.206 -7.871 1.00 43.50 O ATOM 0 H SER A 11 -5.341 -3.868 -4.007 1.00 23.13 H new ATOM 0 HA SER A 11 -4.009 -5.316 -6.034 1.00 53.14 H new ATOM 0 HB2 SER A 11 -6.433 -4.724 -6.052 1.00 70.31 H new ATOM 0 HB3 SER A 11 -6.023 -3.030 -6.231 1.00 70.31 H new ATOM 0 HG SER A 11 -6.501 -4.036 -8.265 1.00 43.50 H new ATOM 177 N ILE A 12 -3.253 -2.104 -5.811 1.00 44.31 N ATOM 178 CA ILE A 12 -2.265 -1.094 -6.216 1.00 24.54 C ATOM 179 C ILE A 12 -0.829 -1.553 -5.896 1.00 60.32 C ATOM 180 O ILE A 12 0.076 -1.409 -6.720 1.00 71.20 O ATOM 181 CB ILE A 12 -2.545 0.269 -5.532 1.00 15.30 C ATOM 182 CG1 ILE A 12 -3.952 0.772 -5.905 1.00 51.20 C ATOM 183 CG2 ILE A 12 -1.484 1.303 -5.922 1.00 53.32 C ATOM 184 CD1 ILE A 12 -4.392 2.005 -5.139 1.00 75.22 C ATOM 0 H ILE A 12 -3.898 -1.791 -5.085 1.00 44.31 H new ATOM 0 HA ILE A 12 -2.357 -0.970 -7.295 1.00 24.54 H new ATOM 0 HB ILE A 12 -2.498 0.128 -4.452 1.00 15.30 H new ATOM 0 HG12 ILE A 12 -3.976 0.993 -6.972 1.00 51.20 H new ATOM 0 HG13 ILE A 12 -4.671 -0.028 -5.728 1.00 51.20 H new ATOM 0 HG21 ILE A 12 -1.702 2.251 -5.430 1.00 53.32 H new ATOM 0 HG22 ILE A 12 -0.501 0.950 -5.611 1.00 53.32 H new ATOM 0 HG23 ILE A 12 -1.494 1.445 -7.003 1.00 53.32 H new ATOM 0 HD11 ILE A 12 -5.393 2.295 -5.460 1.00 75.22 H new ATOM 0 HD12 ILE A 12 -4.403 1.786 -4.071 1.00 75.22 H new ATOM 0 HD13 ILE A 12 -3.697 2.822 -5.334 1.00 75.22 H new ATOM 196 N VAL A 13 -0.628 -2.103 -4.694 1.00 13.14 N ATOM 197 CA VAL A 13 0.666 -2.695 -4.317 1.00 74.24 C ATOM 198 C VAL A 13 1.103 -3.747 -5.350 1.00 61.20 C ATOM 199 O VAL A 13 2.206 -3.685 -5.906 1.00 15.31 O ATOM 200 CB VAL A 13 0.596 -3.363 -2.913 1.00 71.43 C ATOM 201 CG1 VAL A 13 1.905 -4.074 -2.569 1.00 73.31 C ATOM 202 CG2 VAL A 13 0.247 -2.333 -1.840 1.00 42.21 C ATOM 0 H VAL A 13 -1.340 -2.152 -3.966 1.00 13.14 H new ATOM 0 HA VAL A 13 1.395 -1.885 -4.288 1.00 74.24 H new ATOM 0 HB VAL A 13 -0.194 -4.113 -2.943 1.00 71.43 H new ATOM 0 HG11 VAL A 13 1.823 -4.530 -1.582 1.00 73.31 H new ATOM 0 HG12 VAL A 13 2.105 -4.847 -3.311 1.00 73.31 H new ATOM 0 HG13 VAL A 13 2.722 -3.352 -2.568 1.00 73.31 H new ATOM 0 HG21 VAL A 13 0.203 -2.822 -0.867 1.00 42.21 H new ATOM 0 HG22 VAL A 13 1.010 -1.555 -1.821 1.00 42.21 H new ATOM 0 HG23 VAL A 13 -0.722 -1.887 -2.065 1.00 42.21 H new ATOM 212 N GLN A 14 0.212 -4.701 -5.606 1.00 44.14 N ATOM 213 CA GLN A 14 0.449 -5.750 -6.597 1.00 44.24 C ATOM 214 C GLN A 14 0.756 -5.156 -7.982 1.00 44.05 C ATOM 215 O GLN A 14 1.687 -5.588 -8.662 1.00 32.03 O ATOM 216 CB GLN A 14 -0.781 -6.669 -6.667 1.00 42.24 C ATOM 217 CG GLN A 14 -0.647 -7.828 -7.646 1.00 54.53 C ATOM 218 CD GLN A 14 -1.846 -8.757 -7.608 1.00 35.43 C ATOM 219 OE1 GLN A 14 -2.820 -8.571 -8.326 1.00 12.24 O ATOM 220 NE2 GLN A 14 -1.799 -9.749 -6.746 1.00 2.31 N ATOM 0 H GLN A 14 -0.691 -4.770 -5.136 1.00 44.14 H new ATOM 0 HA GLN A 14 1.321 -6.328 -6.290 1.00 44.24 H new ATOM 0 HB2 GLN A 14 -0.976 -7.070 -5.673 1.00 42.24 H new ATOM 0 HB3 GLN A 14 -1.649 -6.072 -6.946 1.00 42.24 H new ATOM 0 HG2 GLN A 14 -0.527 -7.435 -8.656 1.00 54.53 H new ATOM 0 HG3 GLN A 14 0.255 -8.394 -7.414 1.00 54.53 H new ATOM 0 HE21 GLN A 14 -0.973 -9.878 -6.161 1.00 2.31 H new ATOM 0 HE22 GLN A 14 -2.588 -10.389 -6.662 1.00 2.31 H new ATOM 229 N GLU A 15 -0.023 -4.155 -8.384 1.00 62.14 N ATOM 230 CA GLU A 15 0.159 -3.487 -9.681 1.00 15.41 C ATOM 231 C GLU A 15 1.569 -2.887 -9.806 1.00 70.35 C ATOM 232 O GLU A 15 2.287 -3.148 -10.774 1.00 31.55 O ATOM 233 CB GLU A 15 -0.894 -2.381 -9.860 1.00 51.32 C ATOM 234 CG GLU A 15 -0.927 -1.784 -11.264 1.00 21.53 C ATOM 235 CD GLU A 15 -1.487 -2.749 -12.299 1.00 4.33 C ATOM 236 OE1 GLU A 15 -0.756 -3.659 -12.740 1.00 62.24 O ATOM 237 OE2 GLU A 15 -2.674 -2.608 -12.667 1.00 3.52 O ATOM 0 H GLU A 15 -0.794 -3.782 -7.829 1.00 62.14 H new ATOM 0 HA GLU A 15 0.035 -4.236 -10.463 1.00 15.41 H new ATOM 0 HB2 GLU A 15 -1.878 -2.787 -9.625 1.00 51.32 H new ATOM 0 HB3 GLU A 15 -0.698 -1.585 -9.141 1.00 51.32 H new ATOM 0 HG2 GLU A 15 -1.531 -0.877 -11.255 1.00 21.53 H new ATOM 0 HG3 GLU A 15 0.082 -1.492 -11.554 1.00 21.53 H new ATOM 244 N ARG A 16 1.957 -2.093 -8.807 1.00 25.34 N ATOM 245 CA ARG A 16 3.294 -1.488 -8.753 1.00 51.41 C ATOM 246 C ARG A 16 4.393 -2.539 -8.981 1.00 50.02 C ATOM 247 O ARG A 16 5.413 -2.260 -9.617 1.00 41.04 O ATOM 248 CB ARG A 16 3.502 -0.806 -7.394 1.00 72.10 C ATOM 249 CG ARG A 16 2.592 0.400 -7.150 1.00 4.30 C ATOM 250 CD ARG A 16 3.259 1.720 -7.530 1.00 60.04 C ATOM 251 NE ARG A 16 3.637 1.791 -8.940 1.00 23.32 N ATOM 252 CZ ARG A 16 4.736 2.354 -9.373 1.00 64.33 C ATOM 253 NH1 ARG A 16 5.591 2.861 -8.540 1.00 42.24 N ATOM 254 NH2 ARG A 16 4.982 2.416 -10.640 1.00 71.23 N ATOM 0 H ARG A 16 1.360 -1.851 -8.016 1.00 25.34 H new ATOM 0 HA ARG A 16 3.362 -0.747 -9.550 1.00 51.41 H new ATOM 0 HB2 ARG A 16 3.335 -1.538 -6.604 1.00 72.10 H new ATOM 0 HB3 ARG A 16 4.541 -0.484 -7.317 1.00 72.10 H new ATOM 0 HG2 ARG A 16 1.674 0.281 -7.726 1.00 4.30 H new ATOM 0 HG3 ARG A 16 2.307 0.430 -6.098 1.00 4.30 H new ATOM 0 HD2 ARG A 16 2.580 2.541 -7.301 1.00 60.04 H new ATOM 0 HD3 ARG A 16 4.148 1.860 -6.915 1.00 60.04 H new ATOM 0 HE ARG A 16 3.007 1.377 -9.627 1.00 23.32 H new ATOM 0 HH11 ARG A 16 5.410 2.823 -7.537 1.00 42.24 H new ATOM 0 HH12 ARG A 16 6.445 3.298 -8.888 1.00 42.24 H new ATOM 0 HH21 ARG A 16 4.318 2.025 -11.308 1.00 71.23 H new ATOM 0 HH22 ARG A 16 5.840 2.856 -10.972 1.00 71.23 H new ATOM 268 N GLN A 17 4.175 -3.741 -8.455 1.00 53.22 N ATOM 269 CA GLN A 17 5.123 -4.845 -8.629 1.00 15.34 C ATOM 270 C GLN A 17 5.061 -5.442 -10.050 1.00 33.43 C ATOM 271 O GLN A 17 6.096 -5.702 -10.652 1.00 70.43 O ATOM 272 CB GLN A 17 4.879 -5.913 -7.556 1.00 40.42 C ATOM 273 CG GLN A 17 5.100 -5.376 -6.142 1.00 11.11 C ATOM 274 CD GLN A 17 4.826 -6.394 -5.049 1.00 50.34 C ATOM 275 OE1 GLN A 17 5.006 -7.590 -5.229 1.00 51.44 O ATOM 276 NE2 GLN A 17 4.395 -5.921 -3.895 1.00 31.31 N ATOM 0 H GLN A 17 3.350 -3.979 -7.904 1.00 53.22 H new ATOM 0 HA GLN A 17 6.132 -4.451 -8.506 1.00 15.34 H new ATOM 0 HB2 GLN A 17 3.859 -6.288 -7.645 1.00 40.42 H new ATOM 0 HB3 GLN A 17 5.545 -6.758 -7.730 1.00 40.42 H new ATOM 0 HG2 GLN A 17 6.129 -5.029 -6.052 1.00 11.11 H new ATOM 0 HG3 GLN A 17 4.457 -4.510 -5.988 1.00 11.11 H new ATOM 0 HE21 GLN A 17 4.255 -4.918 -3.776 1.00 31.31 H new ATOM 0 HE22 GLN A 17 4.202 -6.559 -3.122 1.00 31.31 H new ATOM 285 N ASN A 18 3.855 -5.631 -10.599 1.00 65.22 N ATOM 286 CA ASN A 18 3.711 -6.100 -11.994 1.00 64.44 C ATOM 287 C ASN A 18 4.431 -5.163 -12.979 1.00 4.41 C ATOM 288 O ASN A 18 4.880 -5.586 -14.049 1.00 34.31 O ATOM 289 CB ASN A 18 2.233 -6.211 -12.402 1.00 0.53 C ATOM 290 CG ASN A 18 1.514 -7.371 -11.737 1.00 11.01 C ATOM 291 OD1 ASN A 18 1.552 -8.500 -12.214 1.00 71.34 O ATOM 292 ND2 ASN A 18 0.829 -7.107 -10.646 1.00 71.22 N ATOM 0 H ASN A 18 2.973 -5.471 -10.112 1.00 65.22 H new ATOM 0 HA ASN A 18 4.169 -7.088 -12.038 1.00 64.44 H new ATOM 0 HB2 ASN A 18 1.722 -5.282 -12.148 1.00 0.53 H new ATOM 0 HB3 ASN A 18 2.169 -6.325 -13.484 1.00 0.53 H new ATOM 0 HD21 ASN A 18 0.313 -7.850 -10.176 1.00 71.22 H new ATOM 0 HD22 ASN A 18 0.814 -6.159 -10.270 1.00 71.22 H new ATOM 299 N MET A 19 4.529 -3.890 -12.615 1.00 32.53 N ATOM 300 CA MET A 19 5.163 -2.879 -13.463 1.00 34.52 C ATOM 301 C MET A 19 6.698 -3.030 -13.513 1.00 2.45 C ATOM 302 O MET A 19 7.312 -2.852 -14.566 1.00 25.53 O ATOM 303 CB MET A 19 4.789 -1.476 -12.966 1.00 13.34 C ATOM 304 CG MET A 19 3.299 -1.169 -13.055 1.00 23.44 C ATOM 305 SD MET A 19 2.684 -1.214 -14.750 1.00 62.02 S ATOM 306 CE MET A 19 0.955 -0.818 -14.499 1.00 65.13 C ATOM 0 H MET A 19 4.175 -3.528 -11.730 1.00 32.53 H new ATOM 0 HA MET A 19 4.793 -3.026 -14.478 1.00 34.52 H new ATOM 0 HB2 MET A 19 5.111 -1.370 -11.930 1.00 13.34 H new ATOM 0 HB3 MET A 19 5.338 -0.736 -13.548 1.00 13.34 H new ATOM 0 HG2 MET A 19 2.746 -1.890 -12.452 1.00 23.44 H new ATOM 0 HG3 MET A 19 3.108 -0.184 -12.629 1.00 23.44 H new ATOM 0 HE1 MET A 19 0.519 -0.479 -15.439 1.00 65.13 H new ATOM 0 HE2 MET A 19 0.425 -1.705 -14.153 1.00 65.13 H new ATOM 0 HE3 MET A 19 0.867 -0.029 -13.753 1.00 65.13 H new ATOM 316 N ASP A 20 7.316 -3.357 -12.376 1.00 4.42 N ATOM 317 CA ASP A 20 8.785 -3.439 -12.291 1.00 4.13 C ATOM 318 C ASP A 20 9.264 -4.786 -11.707 1.00 73.43 C ATOM 319 O ASP A 20 10.400 -4.897 -11.240 1.00 21.13 O ATOM 320 CB ASP A 20 9.323 -2.271 -11.452 1.00 63.34 C ATOM 321 CG ASP A 20 9.114 -0.924 -12.126 1.00 11.21 C ATOM 322 OD1 ASP A 20 7.978 -0.400 -12.095 1.00 0.45 O ATOM 323 OD2 ASP A 20 10.082 -0.383 -12.696 1.00 4.42 O ATOM 0 H ASP A 20 6.831 -3.569 -11.504 1.00 4.42 H new ATOM 0 HA ASP A 20 9.178 -3.374 -13.305 1.00 4.13 H new ATOM 0 HB2 ASP A 20 8.829 -2.268 -10.481 1.00 63.34 H new ATOM 0 HB3 ASP A 20 10.387 -2.420 -11.268 1.00 63.34 H new ATOM 328 N ASP A 21 8.396 -5.799 -11.756 1.00 24.24 N ATOM 329 CA ASP A 21 8.726 -7.161 -11.305 1.00 61.42 C ATOM 330 C ASP A 21 9.142 -7.205 -9.816 1.00 62.24 C ATOM 331 O ASP A 21 8.303 -7.399 -8.933 1.00 72.12 O ATOM 332 CB ASP A 21 9.814 -7.763 -12.204 1.00 64.22 C ATOM 333 CG ASP A 21 10.183 -9.181 -11.809 1.00 71.52 C ATOM 334 OD1 ASP A 21 9.321 -10.075 -11.922 1.00 2.31 O ATOM 335 OD2 ASP A 21 11.337 -9.410 -11.388 1.00 24.45 O ATOM 0 H ASP A 21 7.444 -5.703 -12.109 1.00 24.24 H new ATOM 0 HA ASP A 21 7.823 -7.765 -11.389 1.00 61.42 H new ATOM 0 HB2 ASP A 21 9.470 -7.756 -13.238 1.00 64.22 H new ATOM 0 HB3 ASP A 21 10.704 -7.135 -12.160 1.00 64.22 H new ATOM 340 N GLY A 22 10.432 -7.014 -9.541 1.00 15.51 N ATOM 341 CA GLY A 22 10.915 -6.991 -8.162 1.00 14.53 C ATOM 342 C GLY A 22 10.790 -5.604 -7.545 1.00 54.24 C ATOM 343 O GLY A 22 11.772 -5.029 -7.071 1.00 31.11 O ATOM 0 H GLY A 22 11.154 -6.874 -10.247 1.00 15.51 H new ATOM 0 HA2 GLY A 22 10.349 -7.707 -7.566 1.00 14.53 H new ATOM 0 HA3 GLY A 22 11.957 -7.308 -8.136 1.00 14.53 H new ATOM 347 N ALA A 23 9.574 -5.069 -7.549 1.00 24.25 N ATOM 348 CA ALA A 23 9.339 -3.677 -7.163 1.00 64.42 C ATOM 349 C ALA A 23 8.917 -3.516 -5.696 1.00 32.34 C ATOM 350 O ALA A 23 7.875 -4.026 -5.281 1.00 51.22 O ATOM 351 CB ALA A 23 8.279 -3.072 -8.071 1.00 74.31 C ATOM 0 H ALA A 23 8.731 -5.578 -7.816 1.00 24.25 H new ATOM 0 HA ALA A 23 10.288 -3.152 -7.274 1.00 64.42 H new ATOM 0 HB1 ALA A 23 8.103 -2.035 -7.784 1.00 74.31 H new ATOM 0 HB2 ALA A 23 8.621 -3.110 -9.105 1.00 74.31 H new ATOM 0 HB3 ALA A 23 7.352 -3.637 -7.975 1.00 74.31 H new ATOM 357 N PRO A 24 9.719 -2.802 -4.888 1.00 41.30 N ATOM 358 CA PRO A 24 9.303 -2.382 -3.546 1.00 71.53 C ATOM 359 C PRO A 24 8.363 -1.166 -3.623 1.00 25.41 C ATOM 360 O PRO A 24 8.747 -0.105 -4.118 1.00 41.42 O ATOM 361 CB PRO A 24 10.632 -2.020 -2.874 1.00 13.55 C ATOM 362 CG PRO A 24 11.496 -1.547 -3.996 1.00 62.12 C ATOM 363 CD PRO A 24 11.096 -2.361 -5.204 1.00 43.22 C ATOM 0 HA PRO A 24 8.746 -3.145 -3.003 1.00 71.53 H new ATOM 0 HB2 PRO A 24 10.498 -1.244 -2.120 1.00 13.55 H new ATOM 0 HB3 PRO A 24 11.071 -2.881 -2.370 1.00 13.55 H new ATOM 0 HG2 PRO A 24 11.350 -0.482 -4.178 1.00 62.12 H new ATOM 0 HG3 PRO A 24 12.551 -1.689 -3.762 1.00 62.12 H new ATOM 0 HD2 PRO A 24 11.126 -1.765 -6.116 1.00 43.22 H new ATOM 0 HD3 PRO A 24 11.764 -3.209 -5.355 1.00 43.22 H new ATOM 371 N VAL A 25 7.137 -1.320 -3.136 1.00 43.23 N ATOM 372 CA VAL A 25 6.101 -0.298 -3.322 1.00 53.51 C ATOM 373 C VAL A 25 6.274 0.882 -2.355 1.00 23.44 C ATOM 374 O VAL A 25 6.470 0.696 -1.155 1.00 2.23 O ATOM 375 CB VAL A 25 4.687 -0.904 -3.146 1.00 21.14 C ATOM 376 CG1 VAL A 25 3.600 0.150 -3.373 1.00 43.04 C ATOM 377 CG2 VAL A 25 4.501 -2.093 -4.087 1.00 73.32 C ATOM 0 H VAL A 25 6.832 -2.139 -2.610 1.00 43.23 H new ATOM 0 HA VAL A 25 6.211 0.076 -4.340 1.00 53.51 H new ATOM 0 HB VAL A 25 4.592 -1.257 -2.119 1.00 21.14 H new ATOM 0 HG11 VAL A 25 2.618 -0.306 -3.243 1.00 43.04 H new ATOM 0 HG12 VAL A 25 3.723 0.960 -2.654 1.00 43.04 H new ATOM 0 HG13 VAL A 25 3.684 0.547 -4.385 1.00 43.04 H new ATOM 0 HG21 VAL A 25 3.503 -2.510 -3.953 1.00 73.32 H new ATOM 0 HG22 VAL A 25 4.621 -1.763 -5.119 1.00 73.32 H new ATOM 0 HG23 VAL A 25 5.246 -2.856 -3.861 1.00 73.32 H new ATOM 387 N LYS A 26 6.196 2.097 -2.900 1.00 60.05 N ATOM 388 CA LYS A 26 6.353 3.320 -2.110 1.00 65.33 C ATOM 389 C LYS A 26 4.991 3.781 -1.564 1.00 23.21 C ATOM 390 O LYS A 26 4.008 3.843 -2.305 1.00 64.13 O ATOM 391 CB LYS A 26 6.981 4.445 -2.959 1.00 4.02 C ATOM 392 CG LYS A 26 8.365 4.130 -3.551 1.00 22.30 C ATOM 393 CD LYS A 26 8.316 2.993 -4.576 1.00 14.12 C ATOM 394 CE LYS A 26 9.623 2.842 -5.345 1.00 33.42 C ATOM 395 NZ LYS A 26 9.854 3.980 -6.275 1.00 62.41 N ATOM 0 H LYS A 26 6.024 2.261 -3.892 1.00 60.05 H new ATOM 0 HA LYS A 26 7.018 3.100 -1.275 1.00 65.33 H new ATOM 0 HB2 LYS A 26 6.301 4.683 -3.777 1.00 4.02 H new ATOM 0 HB3 LYS A 26 7.064 5.340 -2.342 1.00 4.02 H new ATOM 0 HG2 LYS A 26 8.767 5.026 -4.025 1.00 22.30 H new ATOM 0 HG3 LYS A 26 9.049 3.861 -2.746 1.00 22.30 H new ATOM 0 HD2 LYS A 26 8.089 2.057 -4.065 1.00 14.12 H new ATOM 0 HD3 LYS A 26 7.504 3.177 -5.279 1.00 14.12 H new ATOM 0 HE2 LYS A 26 10.453 2.774 -4.641 1.00 33.42 H new ATOM 0 HE3 LYS A 26 9.607 1.910 -5.909 1.00 33.42 H new ATOM 0 HZ1 LYS A 26 10.647 3.755 -6.909 1.00 62.41 H new ATOM 0 HZ2 LYS A 26 8.996 4.147 -6.839 1.00 62.41 H new ATOM 0 HZ3 LYS A 26 10.080 4.835 -5.728 1.00 62.41 H new ATOM 409 N THR A 27 4.943 4.108 -0.274 1.00 51.22 N ATOM 410 CA THR A 27 3.698 4.553 0.385 1.00 4.13 C ATOM 411 C THR A 27 2.978 5.664 -0.401 1.00 4.43 C ATOM 412 O THR A 27 1.748 5.679 -0.496 1.00 15.34 O ATOM 413 CB THR A 27 3.981 5.062 1.823 1.00 14.43 C ATOM 414 OG1 THR A 27 4.654 4.043 2.579 1.00 2.24 O ATOM 415 CG2 THR A 27 2.688 5.453 2.540 1.00 73.21 C ATOM 0 H THR A 27 5.752 4.076 0.346 1.00 51.22 H new ATOM 0 HA THR A 27 3.047 3.679 0.420 1.00 4.13 H new ATOM 0 HB THR A 27 4.614 5.946 1.746 1.00 14.43 H new ATOM 0 HG1 THR A 27 4.831 4.371 3.485 1.00 2.24 H new ATOM 0 HG21 THR A 27 2.921 5.805 3.545 1.00 73.21 H new ATOM 0 HG22 THR A 27 2.189 6.247 1.984 1.00 73.21 H new ATOM 0 HG23 THR A 27 2.030 4.586 2.603 1.00 73.21 H new ATOM 423 N ARG A 28 3.750 6.582 -0.977 1.00 14.21 N ATOM 424 CA ARG A 28 3.189 7.724 -1.708 1.00 1.32 C ATOM 425 C ARG A 28 2.575 7.317 -3.063 1.00 3.11 C ATOM 426 O ARG A 28 1.626 7.950 -3.525 1.00 14.53 O ATOM 427 CB ARG A 28 4.271 8.802 -1.892 1.00 42.24 C ATOM 428 CG ARG A 28 4.569 9.588 -0.614 1.00 34.14 C ATOM 429 CD ARG A 28 5.783 10.497 -0.769 1.00 32.34 C ATOM 430 NE ARG A 28 7.030 9.734 -0.826 1.00 12.33 N ATOM 431 CZ ARG A 28 8.017 9.988 -1.641 1.00 31.02 C ATOM 432 NH1 ARG A 28 7.932 10.950 -2.504 1.00 60.43 N ATOM 433 NH2 ARG A 28 9.096 9.277 -1.578 1.00 30.32 N ATOM 0 H ARG A 28 4.770 6.560 -0.954 1.00 14.21 H new ATOM 0 HA ARG A 28 2.371 8.130 -1.113 1.00 1.32 H new ATOM 0 HB2 ARG A 28 5.189 8.329 -2.241 1.00 42.24 H new ATOM 0 HB3 ARG A 28 3.954 9.496 -2.671 1.00 42.24 H new ATOM 0 HG2 ARG A 28 3.699 10.188 -0.347 1.00 34.14 H new ATOM 0 HG3 ARG A 28 4.740 8.892 0.207 1.00 34.14 H new ATOM 0 HD2 ARG A 28 5.679 11.091 -1.677 1.00 32.34 H new ATOM 0 HD3 ARG A 28 5.823 11.196 0.066 1.00 32.34 H new ATOM 0 HE ARG A 28 7.135 8.949 -0.184 1.00 12.33 H new ATOM 0 HH11 ARG A 28 7.087 11.519 -2.552 1.00 60.43 H new ATOM 0 HH12 ARG A 28 8.710 11.139 -3.136 1.00 60.43 H new ATOM 0 HH21 ARG A 28 9.171 8.524 -0.894 1.00 30.32 H new ATOM 0 HH22 ARG A 28 9.872 9.470 -2.212 1.00 30.32 H new ATOM 447 N ASP A 29 3.095 6.251 -3.685 1.00 24.04 N ATOM 448 CA ASP A 29 2.541 5.752 -4.956 1.00 72.14 C ATOM 449 C ASP A 29 1.033 5.482 -4.833 1.00 1.14 C ATOM 450 O ASP A 29 0.233 5.915 -5.664 1.00 11.32 O ATOM 451 CB ASP A 29 3.247 4.458 -5.387 1.00 22.01 C ATOM 452 CG ASP A 29 4.725 4.631 -5.689 1.00 25.25 C ATOM 453 OD1 ASP A 29 5.200 5.782 -5.769 1.00 73.33 O ATOM 454 OD2 ASP A 29 5.419 3.610 -5.861 1.00 24.35 O ATOM 0 H ASP A 29 3.892 5.719 -3.335 1.00 24.04 H new ATOM 0 HA ASP A 29 2.706 6.524 -5.708 1.00 72.14 H new ATOM 0 HB2 ASP A 29 3.133 3.714 -4.599 1.00 22.01 H new ATOM 0 HB3 ASP A 29 2.750 4.063 -6.273 1.00 22.01 H new ATOM 459 N ILE A 30 0.662 4.759 -3.782 1.00 0.32 N ATOM 460 CA ILE A 30 -0.737 4.409 -3.525 1.00 50.34 C ATOM 461 C ILE A 30 -1.584 5.659 -3.239 1.00 74.42 C ATOM 462 O ILE A 30 -2.741 5.748 -3.656 1.00 5.21 O ATOM 463 CB ILE A 30 -0.840 3.426 -2.336 1.00 30.41 C ATOM 464 CG1 ILE A 30 0.045 2.196 -2.594 1.00 10.23 C ATOM 465 CG2 ILE A 30 -2.294 3.010 -2.098 1.00 62.21 C ATOM 466 CD1 ILE A 30 0.071 1.207 -1.453 1.00 1.41 C ATOM 0 H ILE A 30 1.315 4.399 -3.086 1.00 0.32 H new ATOM 0 HA ILE A 30 -1.126 3.929 -4.423 1.00 50.34 H new ATOM 0 HB ILE A 30 -0.486 3.928 -1.436 1.00 30.41 H new ATOM 0 HG12 ILE A 30 -0.308 1.689 -3.492 1.00 10.23 H new ATOM 0 HG13 ILE A 30 1.063 2.530 -2.795 1.00 10.23 H new ATOM 0 HG21 ILE A 30 -2.342 2.318 -1.257 1.00 62.21 H new ATOM 0 HG22 ILE A 30 -2.893 3.893 -1.876 1.00 62.21 H new ATOM 0 HG23 ILE A 30 -2.684 2.522 -2.991 1.00 62.21 H new ATOM 0 HD11 ILE A 30 0.717 0.368 -1.713 1.00 1.41 H new ATOM 0 HD12 ILE A 30 0.453 1.695 -0.557 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -0.939 0.842 -1.265 1.00 1.41 H new ATOM 478 N ALA A 31 -0.996 6.626 -2.537 1.00 14.15 N ATOM 479 CA ALA A 31 -1.682 7.885 -2.225 1.00 14.11 C ATOM 480 C ALA A 31 -2.018 8.672 -3.500 1.00 52.13 C ATOM 481 O ALA A 31 -3.147 9.139 -3.675 1.00 61.41 O ATOM 482 CB ALA A 31 -0.835 8.733 -1.284 1.00 34.54 C ATOM 0 H ALA A 31 -0.046 6.565 -2.172 1.00 14.15 H new ATOM 0 HA ALA A 31 -2.621 7.639 -1.729 1.00 14.11 H new ATOM 0 HB1 ALA A 31 -1.358 9.663 -1.062 1.00 34.54 H new ATOM 0 HB2 ALA A 31 -0.661 8.185 -0.358 1.00 34.54 H new ATOM 0 HB3 ALA A 31 0.121 8.958 -1.758 1.00 34.54 H new ATOM 488 N ASP A 32 -1.033 8.814 -4.390 1.00 60.24 N ATOM 489 CA ASP A 32 -1.239 9.483 -5.681 1.00 12.45 C ATOM 490 C ASP A 32 -2.218 8.697 -6.573 1.00 10.20 C ATOM 491 O ASP A 32 -3.166 9.263 -7.121 1.00 70.23 O ATOM 492 CB ASP A 32 0.100 9.672 -6.410 1.00 15.51 C ATOM 493 CG ASP A 32 0.985 10.716 -5.751 1.00 62.33 C ATOM 494 OD1 ASP A 32 0.682 11.920 -5.884 1.00 45.45 O ATOM 495 OD2 ASP A 32 1.992 10.345 -5.113 1.00 42.15 O ATOM 0 H ASP A 32 -0.083 8.475 -4.242 1.00 60.24 H new ATOM 0 HA ASP A 32 -1.676 10.461 -5.478 1.00 12.45 H new ATOM 0 HB2 ASP A 32 0.630 8.720 -6.441 1.00 15.51 H new ATOM 0 HB3 ASP A 32 -0.091 9.964 -7.443 1.00 15.51 H new ATOM 500 N ALA A 33 -1.988 7.390 -6.702 1.00 21.33 N ATOM 501 CA ALA A 33 -2.810 6.525 -7.560 1.00 44.22 C ATOM 502 C ALA A 33 -4.282 6.483 -7.114 1.00 1.40 C ATOM 503 O ALA A 33 -5.191 6.718 -7.911 1.00 23.24 O ATOM 504 CB ALA A 33 -2.231 5.115 -7.590 1.00 24.12 C ATOM 0 H ALA A 33 -1.234 6.901 -6.220 1.00 21.33 H new ATOM 0 HA ALA A 33 -2.789 6.952 -8.563 1.00 44.22 H new ATOM 0 HB1 ALA A 33 -2.847 4.482 -8.228 1.00 24.12 H new ATOM 0 HB2 ALA A 33 -1.215 5.147 -7.983 1.00 24.12 H new ATOM 0 HB3 ALA A 33 -2.216 4.706 -6.580 1.00 24.12 H new ATOM 510 N ALA A 34 -4.512 6.182 -5.838 1.00 33.54 N ATOM 511 CA ALA A 34 -5.876 6.058 -5.304 1.00 13.25 C ATOM 512 C ALA A 34 -6.505 7.424 -4.978 1.00 11.13 C ATOM 513 O ALA A 34 -7.727 7.543 -4.877 1.00 74.33 O ATOM 514 CB ALA A 34 -5.870 5.177 -4.060 1.00 71.33 C ATOM 0 H ALA A 34 -3.776 6.019 -5.151 1.00 33.54 H new ATOM 0 HA ALA A 34 -6.487 5.598 -6.080 1.00 13.25 H new ATOM 0 HB1 ALA A 34 -6.884 5.090 -3.671 1.00 71.33 H new ATOM 0 HB2 ALA A 34 -5.494 4.187 -4.317 1.00 71.33 H new ATOM 0 HB3 ALA A 34 -5.227 5.623 -3.301 1.00 71.33 H new ATOM 520 N GLY A 35 -5.670 8.450 -4.816 1.00 10.32 N ATOM 521 CA GLY A 35 -6.170 9.770 -4.435 1.00 53.11 C ATOM 522 C GLY A 35 -6.595 9.836 -2.969 1.00 10.31 C ATOM 523 O GLY A 35 -7.677 10.340 -2.644 1.00 11.43 O ATOM 0 H GLY A 35 -4.659 8.395 -4.940 1.00 10.32 H new ATOM 0 HA2 GLY A 35 -5.396 10.515 -4.619 1.00 53.11 H new ATOM 0 HA3 GLY A 35 -7.019 10.030 -5.068 1.00 53.11 H new ATOM 527 N LEU A 36 -5.737 9.324 -2.086 1.00 74.33 N ATOM 528 CA LEU A 36 -6.015 9.281 -0.642 1.00 54.13 C ATOM 529 C LEU A 36 -4.986 10.105 0.153 1.00 24.33 C ATOM 530 O LEU A 36 -4.058 10.682 -0.418 1.00 40.23 O ATOM 531 CB LEU A 36 -6.006 7.825 -0.148 1.00 12.43 C ATOM 532 CG LEU A 36 -7.063 6.898 -0.775 1.00 50.22 C ATOM 533 CD1 LEU A 36 -6.890 5.468 -0.267 1.00 12.03 C ATOM 534 CD2 LEU A 36 -8.471 7.410 -0.478 1.00 33.11 C ATOM 0 H LEU A 36 -4.833 8.928 -2.345 1.00 74.33 H new ATOM 0 HA LEU A 36 -7.000 9.718 -0.478 1.00 54.13 H new ATOM 0 HB2 LEU A 36 -5.020 7.402 -0.340 1.00 12.43 H new ATOM 0 HB3 LEU A 36 -6.147 7.827 0.933 1.00 12.43 H new ATOM 0 HG LEU A 36 -6.922 6.897 -1.856 1.00 50.22 H new ATOM 0 HD11 LEU A 36 -7.646 4.827 -0.721 1.00 12.03 H new ATOM 0 HD12 LEU A 36 -5.898 5.105 -0.534 1.00 12.03 H new ATOM 0 HD13 LEU A 36 -7.003 5.451 0.817 1.00 12.03 H new ATOM 0 HD21 LEU A 36 -9.204 6.741 -0.929 1.00 33.11 H new ATOM 0 HD22 LEU A 36 -8.626 7.443 0.600 1.00 33.11 H new ATOM 0 HD23 LEU A 36 -8.589 8.411 -0.893 1.00 33.11 H new ATOM 546 N SER A 37 -5.153 10.154 1.474 1.00 63.21 N ATOM 547 CA SER A 37 -4.235 10.906 2.347 1.00 73.00 C ATOM 548 C SER A 37 -3.024 10.060 2.761 1.00 22.32 C ATOM 549 O SER A 37 -3.149 8.859 2.993 1.00 11.25 O ATOM 550 CB SER A 37 -4.971 11.395 3.600 1.00 74.01 C ATOM 551 OG SER A 37 -4.084 12.036 4.506 1.00 15.04 O ATOM 0 H SER A 37 -5.912 9.685 1.968 1.00 63.21 H new ATOM 0 HA SER A 37 -3.873 11.762 1.777 1.00 73.00 H new ATOM 0 HB2 SER A 37 -5.762 12.087 3.312 1.00 74.01 H new ATOM 0 HB3 SER A 37 -5.451 10.551 4.095 1.00 74.01 H new ATOM 0 HG SER A 37 -4.583 12.338 5.294 1.00 15.04 H new ATOM 557 N ILE A 38 -1.856 10.699 2.865 1.00 22.11 N ATOM 558 CA ILE A 38 -0.604 10.004 3.216 1.00 50.23 C ATOM 559 C ILE A 38 -0.727 9.224 4.536 1.00 3.22 C ATOM 560 O ILE A 38 -0.418 8.031 4.598 1.00 24.34 O ATOM 561 CB ILE A 38 0.583 11.001 3.325 1.00 74.54 C ATOM 562 CG1 ILE A 38 0.808 11.720 1.984 1.00 43.42 C ATOM 563 CG2 ILE A 38 1.858 10.290 3.782 1.00 53.25 C ATOM 564 CD1 ILE A 38 1.169 10.790 0.843 1.00 41.11 C ATOM 0 H ILE A 38 -1.746 11.701 2.711 1.00 22.11 H new ATOM 0 HA ILE A 38 -0.411 9.296 2.410 1.00 50.23 H new ATOM 0 HB ILE A 38 0.330 11.748 4.077 1.00 74.54 H new ATOM 0 HG12 ILE A 38 -0.096 12.269 1.721 1.00 43.42 H new ATOM 0 HG13 ILE A 38 1.603 12.456 2.106 1.00 43.42 H new ATOM 0 HG21 ILE A 38 2.672 11.011 3.850 1.00 53.25 H new ATOM 0 HG22 ILE A 38 1.692 9.838 4.760 1.00 53.25 H new ATOM 0 HG23 ILE A 38 2.120 9.514 3.063 1.00 53.25 H new ATOM 0 HD11 ILE A 38 1.312 11.371 -0.068 1.00 41.11 H new ATOM 0 HD12 ILE A 38 2.090 10.260 1.083 1.00 41.11 H new ATOM 0 HD13 ILE A 38 0.365 10.070 0.692 1.00 41.11 H new ATOM 576 N TYR A 39 -1.179 9.906 5.586 1.00 24.31 N ATOM 577 CA TYR A 39 -1.341 9.287 6.906 1.00 41.20 C ATOM 578 C TYR A 39 -2.338 8.115 6.847 1.00 74.24 C ATOM 579 O TYR A 39 -2.107 7.054 7.431 1.00 32.03 O ATOM 580 CB TYR A 39 -1.815 10.338 7.919 1.00 22.33 C ATOM 581 CG TYR A 39 -1.816 9.849 9.358 1.00 23.13 C ATOM 582 CD1 TYR A 39 -0.643 9.838 10.108 1.00 72.10 C ATOM 583 CD2 TYR A 39 -2.986 9.409 9.968 1.00 61.25 C ATOM 584 CE1 TYR A 39 -0.637 9.398 11.418 1.00 74.34 C ATOM 585 CE2 TYR A 39 -2.986 8.971 11.277 1.00 25.31 C ATOM 586 CZ TYR A 39 -1.810 8.968 11.998 1.00 74.52 C ATOM 587 OH TYR A 39 -1.808 8.532 13.303 1.00 65.34 O ATOM 0 H TYR A 39 -1.441 10.891 5.551 1.00 24.31 H new ATOM 0 HA TYR A 39 -0.376 8.893 7.223 1.00 41.20 H new ATOM 0 HB2 TYR A 39 -1.173 11.216 7.844 1.00 22.33 H new ATOM 0 HB3 TYR A 39 -2.823 10.656 7.653 1.00 22.33 H new ATOM 0 HD1 TYR A 39 0.278 10.179 9.658 1.00 72.10 H new ATOM 0 HD2 TYR A 39 -3.910 9.410 9.408 1.00 61.25 H new ATOM 0 HE1 TYR A 39 0.283 9.391 11.984 1.00 74.34 H new ATOM 0 HE2 TYR A 39 -3.903 8.632 11.735 1.00 25.31 H new ATOM 0 HH TYR A 39 -2.715 8.265 13.560 1.00 65.34 H new ATOM 597 N GLN A 40 -3.442 8.329 6.130 1.00 70.32 N ATOM 598 CA GLN A 40 -4.469 7.299 5.931 1.00 31.02 C ATOM 599 C GLN A 40 -3.877 6.029 5.288 1.00 53.04 C ATOM 600 O GLN A 40 -3.983 4.927 5.838 1.00 64.44 O ATOM 601 CB GLN A 40 -5.591 7.858 5.044 1.00 1.31 C ATOM 602 CG GLN A 40 -6.734 6.883 4.804 1.00 5.05 C ATOM 603 CD GLN A 40 -7.821 7.456 3.908 1.00 43.41 C ATOM 604 OE1 GLN A 40 -7.553 8.263 3.021 1.00 41.35 O ATOM 605 NE2 GLN A 40 -9.054 7.050 4.143 1.00 34.12 N ATOM 0 H GLN A 40 -3.651 9.216 5.672 1.00 70.32 H new ATOM 0 HA GLN A 40 -4.870 7.024 6.907 1.00 31.02 H new ATOM 0 HB2 GLN A 40 -5.989 8.762 5.506 1.00 1.31 H new ATOM 0 HB3 GLN A 40 -5.169 8.150 4.083 1.00 1.31 H new ATOM 0 HG2 GLN A 40 -6.340 5.973 4.352 1.00 5.05 H new ATOM 0 HG3 GLN A 40 -7.171 6.600 5.762 1.00 5.05 H new ATOM 0 HE21 GLN A 40 -9.236 6.379 4.889 1.00 34.12 H new ATOM 0 HE22 GLN A 40 -9.825 7.408 3.579 1.00 34.12 H new ATOM 614 N VAL A 41 -3.242 6.198 4.127 1.00 72.33 N ATOM 615 CA VAL A 41 -2.617 5.079 3.410 1.00 63.11 C ATOM 616 C VAL A 41 -1.585 4.359 4.294 1.00 50.23 C ATOM 617 O VAL A 41 -1.521 3.129 4.313 1.00 34.44 O ATOM 618 CB VAL A 41 -1.933 5.559 2.101 1.00 43.43 C ATOM 619 CG1 VAL A 41 -1.264 4.397 1.370 1.00 22.03 C ATOM 620 CG2 VAL A 41 -2.944 6.256 1.190 1.00 62.31 C ATOM 0 H VAL A 41 -3.145 7.100 3.660 1.00 72.33 H new ATOM 0 HA VAL A 41 -3.413 4.380 3.155 1.00 63.11 H new ATOM 0 HB VAL A 41 -1.158 6.276 2.371 1.00 43.43 H new ATOM 0 HG11 VAL A 41 -0.794 4.764 0.458 1.00 22.03 H new ATOM 0 HG12 VAL A 41 -0.507 3.950 2.014 1.00 22.03 H new ATOM 0 HG13 VAL A 41 -2.013 3.647 1.116 1.00 22.03 H new ATOM 0 HG21 VAL A 41 -2.446 6.585 0.278 1.00 62.31 H new ATOM 0 HG22 VAL A 41 -3.744 5.561 0.936 1.00 62.31 H new ATOM 0 HG23 VAL A 41 -3.364 7.120 1.706 1.00 62.31 H new ATOM 630 N ARG A 42 -0.797 5.138 5.040 1.00 63.45 N ATOM 631 CA ARG A 42 0.204 4.587 5.963 1.00 31.24 C ATOM 632 C ARG A 42 -0.432 3.597 6.958 1.00 72.31 C ATOM 633 O ARG A 42 0.093 2.508 7.187 1.00 52.03 O ATOM 634 CB ARG A 42 0.892 5.720 6.741 1.00 41.11 C ATOM 635 CG ARG A 42 2.021 5.247 7.659 1.00 44.41 C ATOM 636 CD ARG A 42 3.280 4.866 6.877 1.00 34.23 C ATOM 637 NE ARG A 42 4.322 4.304 7.737 1.00 61.05 N ATOM 638 CZ ARG A 42 4.952 4.963 8.677 1.00 3.35 C ATOM 639 NH1 ARG A 42 4.710 6.216 8.896 1.00 35.33 N ATOM 640 NH2 ARG A 42 5.841 4.361 9.392 1.00 22.04 N ATOM 0 H ARG A 42 -0.832 6.157 5.024 1.00 63.45 H new ATOM 0 HA ARG A 42 0.942 4.051 5.366 1.00 31.24 H new ATOM 0 HB2 ARG A 42 1.293 6.443 6.031 1.00 41.11 H new ATOM 0 HB3 ARG A 42 0.145 6.242 7.339 1.00 41.11 H new ATOM 0 HG2 ARG A 42 2.263 6.036 8.371 1.00 44.41 H new ATOM 0 HG3 ARG A 42 1.681 4.388 8.238 1.00 44.41 H new ATOM 0 HD2 ARG A 42 3.020 4.142 6.105 1.00 34.23 H new ATOM 0 HD3 ARG A 42 3.669 5.748 6.368 1.00 34.23 H new ATOM 0 HE ARG A 42 4.576 3.327 7.594 1.00 61.05 H new ATOM 0 HH11 ARG A 42 4.018 6.708 8.331 1.00 35.33 H new ATOM 0 HH12 ARG A 42 5.212 6.711 9.633 1.00 35.33 H new ATOM 0 HH21 ARG A 42 6.050 3.377 9.224 1.00 22.04 H new ATOM 0 HH22 ARG A 42 6.335 4.869 10.126 1.00 22.04 H new ATOM 654 N LEU A 43 -1.568 3.990 7.537 1.00 50.21 N ATOM 655 CA LEU A 43 -2.269 3.154 8.526 1.00 51.43 C ATOM 656 C LEU A 43 -2.726 1.815 7.929 1.00 34.10 C ATOM 657 O LEU A 43 -2.561 0.760 8.548 1.00 51.34 O ATOM 658 CB LEU A 43 -3.479 3.907 9.099 1.00 62.24 C ATOM 659 CG LEU A 43 -3.155 5.204 9.859 1.00 24.21 C ATOM 660 CD1 LEU A 43 -4.427 5.838 10.412 1.00 5.32 C ATOM 661 CD2 LEU A 43 -2.149 4.942 10.976 1.00 53.41 C ATOM 0 H LEU A 43 -2.026 4.880 7.341 1.00 50.21 H new ATOM 0 HA LEU A 43 -1.560 2.938 9.325 1.00 51.43 H new ATOM 0 HB2 LEU A 43 -4.157 4.147 8.279 1.00 62.24 H new ATOM 0 HB3 LEU A 43 -4.016 3.238 9.771 1.00 62.24 H new ATOM 0 HG LEU A 43 -2.704 5.905 9.157 1.00 24.21 H new ATOM 0 HD11 LEU A 43 -4.174 6.754 10.946 1.00 5.32 H new ATOM 0 HD12 LEU A 43 -5.104 6.072 9.590 1.00 5.32 H new ATOM 0 HD13 LEU A 43 -4.913 5.142 11.096 1.00 5.32 H new ATOM 0 HD21 LEU A 43 -1.935 5.874 11.499 1.00 53.41 H new ATOM 0 HD22 LEU A 43 -2.565 4.219 11.678 1.00 53.41 H new ATOM 0 HD23 LEU A 43 -1.227 4.546 10.550 1.00 53.41 H new ATOM 673 N TYR A 44 -3.308 1.857 6.731 1.00 21.02 N ATOM 674 CA TYR A 44 -3.771 0.634 6.063 1.00 40.02 C ATOM 675 C TYR A 44 -2.597 -0.256 5.624 1.00 41.02 C ATOM 676 O TYR A 44 -2.669 -1.481 5.714 1.00 32.25 O ATOM 677 CB TYR A 44 -4.671 0.976 4.870 1.00 24.31 C ATOM 678 CG TYR A 44 -5.994 1.596 5.286 1.00 32.23 C ATOM 679 CD1 TYR A 44 -6.928 0.856 6.006 1.00 64.42 C ATOM 680 CD2 TYR A 44 -6.305 2.916 4.977 1.00 60.41 C ATOM 681 CE1 TYR A 44 -8.129 1.411 6.401 1.00 21.02 C ATOM 682 CE2 TYR A 44 -7.505 3.476 5.374 1.00 12.00 C ATOM 683 CZ TYR A 44 -8.413 2.720 6.083 1.00 0.30 C ATOM 684 OH TYR A 44 -9.609 3.278 6.480 1.00 11.14 O ATOM 0 H TYR A 44 -3.471 2.715 6.204 1.00 21.02 H new ATOM 0 HA TYR A 44 -4.356 0.067 6.787 1.00 40.02 H new ATOM 0 HB2 TYR A 44 -4.144 1.665 4.210 1.00 24.31 H new ATOM 0 HB3 TYR A 44 -4.865 0.070 4.296 1.00 24.31 H new ATOM 0 HD1 TYR A 44 -6.709 -0.171 6.260 1.00 64.42 H new ATOM 0 HD2 TYR A 44 -5.599 3.512 4.419 1.00 60.41 H new ATOM 0 HE1 TYR A 44 -8.842 0.821 6.957 1.00 21.02 H new ATOM 0 HE2 TYR A 44 -7.730 4.503 5.129 1.00 12.00 H new ATOM 0 HH TYR A 44 -9.652 4.209 6.177 1.00 11.14 H new ATOM 694 N LEU A 45 -1.513 0.355 5.161 1.00 74.22 N ATOM 695 CA LEU A 45 -0.299 -0.397 4.821 1.00 74.51 C ATOM 696 C LEU A 45 0.335 -1.017 6.077 1.00 64.33 C ATOM 697 O LEU A 45 0.848 -2.140 6.044 1.00 23.40 O ATOM 698 CB LEU A 45 0.701 0.514 4.104 1.00 11.32 C ATOM 699 CG LEU A 45 0.260 0.984 2.709 1.00 34.43 C ATOM 700 CD1 LEU A 45 1.270 1.965 2.120 1.00 20.23 C ATOM 701 CD2 LEU A 45 0.063 -0.212 1.784 1.00 21.33 C ATOM 0 H LEU A 45 -1.444 1.362 5.011 1.00 74.22 H new ATOM 0 HA LEU A 45 -0.575 -1.211 4.150 1.00 74.51 H new ATOM 0 HB2 LEU A 45 0.884 1.390 4.726 1.00 11.32 H new ATOM 0 HB3 LEU A 45 1.650 -0.014 4.011 1.00 11.32 H new ATOM 0 HG LEU A 45 -0.693 1.504 2.808 1.00 34.43 H new ATOM 0 HD11 LEU A 45 0.935 2.283 1.133 1.00 20.23 H new ATOM 0 HD12 LEU A 45 1.355 2.835 2.772 1.00 20.23 H new ATOM 0 HD13 LEU A 45 2.242 1.479 2.035 1.00 20.23 H new ATOM 0 HD21 LEU A 45 -0.249 0.137 0.800 1.00 21.33 H new ATOM 0 HD22 LEU A 45 1.001 -0.761 1.694 1.00 21.33 H new ATOM 0 HD23 LEU A 45 -0.703 -0.868 2.196 1.00 21.33 H new ATOM 713 N GLU A 46 0.281 -0.277 7.184 1.00 70.33 N ATOM 714 CA GLU A 46 0.761 -0.765 8.478 1.00 64.11 C ATOM 715 C GLU A 46 0.041 -2.060 8.882 1.00 51.53 C ATOM 716 O GLU A 46 0.679 -3.084 9.129 1.00 11.34 O ATOM 717 CB GLU A 46 0.549 0.306 9.559 1.00 43.44 C ATOM 718 CG GLU A 46 0.920 -0.156 10.968 1.00 32.13 C ATOM 719 CD GLU A 46 0.560 0.865 12.036 1.00 73.11 C ATOM 720 OE1 GLU A 46 -0.626 0.927 12.427 1.00 22.21 O ATOM 721 OE2 GLU A 46 1.456 1.605 12.490 1.00 31.21 O ATOM 0 H GLU A 46 -0.094 0.671 7.210 1.00 70.33 H new ATOM 0 HA GLU A 46 1.826 -0.978 8.384 1.00 64.11 H new ATOM 0 HB2 GLU A 46 1.142 1.185 9.307 1.00 43.44 H new ATOM 0 HB3 GLU A 46 -0.497 0.614 9.552 1.00 43.44 H new ATOM 0 HG2 GLU A 46 0.411 -1.095 11.183 1.00 32.13 H new ATOM 0 HG3 GLU A 46 1.991 -0.357 11.010 1.00 32.13 H new ATOM 728 N GLN A 47 -1.292 -2.010 8.933 1.00 4.13 N ATOM 729 CA GLN A 47 -2.092 -3.169 9.348 1.00 3.25 C ATOM 730 C GLN A 47 -1.873 -4.371 8.414 1.00 22.15 C ATOM 731 O GLN A 47 -1.820 -5.510 8.868 1.00 75.22 O ATOM 732 CB GLN A 47 -3.585 -2.812 9.424 1.00 55.31 C ATOM 733 CG GLN A 47 -4.224 -2.475 8.081 1.00 5.14 C ATOM 734 CD GLN A 47 -5.690 -2.079 8.189 1.00 71.45 C ATOM 735 OE1 GLN A 47 -6.479 -2.329 7.289 1.00 64.04 O ATOM 736 NE2 GLN A 47 -6.065 -1.447 9.286 1.00 31.33 N ATOM 0 H GLN A 47 -1.840 -1.184 8.694 1.00 4.13 H new ATOM 0 HA GLN A 47 -1.755 -3.454 10.345 1.00 3.25 H new ATOM 0 HB2 GLN A 47 -4.124 -3.649 9.868 1.00 55.31 H new ATOM 0 HB3 GLN A 47 -3.709 -1.961 10.094 1.00 55.31 H new ATOM 0 HG2 GLN A 47 -3.669 -1.660 7.618 1.00 5.14 H new ATOM 0 HG3 GLN A 47 -4.136 -3.337 7.419 1.00 5.14 H new ATOM 0 HE21 GLN A 47 -5.384 -1.252 10.020 1.00 31.33 H new ATOM 0 HE22 GLN A 47 -7.035 -1.154 9.399 1.00 31.33 H new ATOM 745 N LEU A 48 -1.733 -4.116 7.111 1.00 21.30 N ATOM 746 CA LEU A 48 -1.437 -5.183 6.145 1.00 21.31 C ATOM 747 C LEU A 48 -0.097 -5.863 6.465 1.00 21.22 C ATOM 748 O LEU A 48 0.014 -7.092 6.439 1.00 71.54 O ATOM 749 CB LEU A 48 -1.417 -4.627 4.716 1.00 62.03 C ATOM 750 CG LEU A 48 -2.782 -4.182 4.162 1.00 34.25 C ATOM 751 CD1 LEU A 48 -2.628 -3.585 2.766 1.00 64.51 C ATOM 752 CD2 LEU A 48 -3.762 -5.355 4.147 1.00 73.44 C ATOM 0 H LEU A 48 -1.819 -3.187 6.700 1.00 21.30 H new ATOM 0 HA LEU A 48 -2.227 -5.930 6.221 1.00 21.31 H new ATOM 0 HB2 LEU A 48 -0.736 -3.776 4.685 1.00 62.03 H new ATOM 0 HB3 LEU A 48 -1.006 -5.389 4.054 1.00 62.03 H new ATOM 0 HG LEU A 48 -3.185 -3.410 4.817 1.00 34.25 H new ATOM 0 HD11 LEU A 48 -3.604 -3.277 2.392 1.00 64.51 H new ATOM 0 HD12 LEU A 48 -1.967 -2.719 2.811 1.00 64.51 H new ATOM 0 HD13 LEU A 48 -2.202 -4.332 2.096 1.00 64.51 H new ATOM 0 HD21 LEU A 48 -4.722 -5.022 3.752 1.00 73.44 H new ATOM 0 HD22 LEU A 48 -3.367 -6.151 3.516 1.00 73.44 H new ATOM 0 HD23 LEU A 48 -3.897 -5.729 5.162 1.00 73.44 H new ATOM 764 N HIS A 49 0.918 -5.061 6.761 1.00 21.55 N ATOM 765 CA HIS A 49 2.222 -5.588 7.180 1.00 1.21 C ATOM 766 C HIS A 49 2.133 -6.256 8.560 1.00 35.35 C ATOM 767 O HIS A 49 2.862 -7.201 8.853 1.00 4.10 O ATOM 768 CB HIS A 49 3.259 -4.457 7.205 1.00 32.21 C ATOM 769 CG HIS A 49 4.593 -4.847 7.775 1.00 52.33 C ATOM 770 ND1 HIS A 49 5.351 -5.892 7.289 1.00 74.24 N ATOM 771 CD2 HIS A 49 5.307 -4.318 8.798 1.00 64.24 C ATOM 772 CE1 HIS A 49 6.466 -5.987 7.984 1.00 71.43 C ATOM 773 NE2 HIS A 49 6.467 -5.044 8.904 1.00 14.43 N ATOM 0 H HIS A 49 0.869 -4.043 6.720 1.00 21.55 H new ATOM 0 HA HIS A 49 2.532 -6.345 6.459 1.00 1.21 H new ATOM 0 HB2 HIS A 49 3.405 -4.093 6.188 1.00 32.21 H new ATOM 0 HB3 HIS A 49 2.858 -3.627 7.787 1.00 32.21 H new ATOM 0 HD1 HIS A 49 5.089 -6.498 6.511 1.00 74.24 H new ATOM 0 HD2 HIS A 49 5.017 -3.481 9.415 1.00 64.24 H new ATOM 0 HE1 HIS A 49 7.248 -6.715 7.826 1.00 71.43 H new ATOM 782 N ASP A 50 1.230 -5.755 9.400 1.00 35.32 N ATOM 783 CA ASP A 50 1.075 -6.257 10.766 1.00 73.40 C ATOM 784 C ASP A 50 0.283 -7.579 10.815 1.00 0.31 C ATOM 785 O ASP A 50 0.515 -8.417 11.688 1.00 60.43 O ATOM 786 CB ASP A 50 0.395 -5.193 11.632 1.00 12.45 C ATOM 787 CG ASP A 50 0.284 -5.617 13.084 1.00 3.01 C ATOM 788 OD1 ASP A 50 1.306 -6.055 13.657 1.00 24.21 O ATOM 789 OD2 ASP A 50 -0.820 -5.509 13.662 1.00 75.24 O ATOM 0 H ASP A 50 0.591 -4.998 9.158 1.00 35.32 H new ATOM 0 HA ASP A 50 2.070 -6.468 11.158 1.00 73.40 H new ATOM 0 HB2 ASP A 50 0.959 -4.262 11.570 1.00 12.45 H new ATOM 0 HB3 ASP A 50 -0.601 -4.989 11.238 1.00 12.45 H new ATOM 794 N VAL A 51 -0.660 -7.763 9.895 1.00 11.02 N ATOM 795 CA VAL A 51 -1.413 -9.020 9.817 1.00 22.51 C ATOM 796 C VAL A 51 -0.643 -10.089 9.024 1.00 62.53 C ATOM 797 O VAL A 51 -0.843 -11.286 9.225 1.00 41.12 O ATOM 798 CB VAL A 51 -2.824 -8.825 9.200 1.00 43.54 C ATOM 799 CG1 VAL A 51 -3.653 -7.857 10.044 1.00 34.13 C ATOM 800 CG2 VAL A 51 -2.732 -8.342 7.754 1.00 21.13 C ATOM 0 H VAL A 51 -0.922 -7.067 9.197 1.00 11.02 H new ATOM 0 HA VAL A 51 -1.538 -9.363 10.844 1.00 22.51 H new ATOM 0 HB VAL A 51 -3.325 -9.793 9.197 1.00 43.54 H new ATOM 0 HG11 VAL A 51 -4.638 -7.734 9.594 1.00 34.13 H new ATOM 0 HG12 VAL A 51 -3.762 -8.255 11.053 1.00 34.13 H new ATOM 0 HG13 VAL A 51 -3.151 -6.890 10.088 1.00 34.13 H new ATOM 0 HG21 VAL A 51 -3.736 -8.214 7.348 1.00 21.13 H new ATOM 0 HG22 VAL A 51 -2.204 -7.389 7.722 1.00 21.13 H new ATOM 0 HG23 VAL A 51 -2.191 -9.077 7.159 1.00 21.13 H new ATOM 810 N GLY A 52 0.240 -9.653 8.121 1.00 11.02 N ATOM 811 CA GLY A 52 1.084 -10.592 7.377 1.00 43.43 C ATOM 812 C GLY A 52 0.875 -10.563 5.861 1.00 23.12 C ATOM 813 O GLY A 52 1.400 -11.414 5.146 1.00 61.53 O ATOM 0 H GLY A 52 0.388 -8.671 7.890 1.00 11.02 H new ATOM 0 HA2 GLY A 52 2.130 -10.371 7.592 1.00 43.43 H new ATOM 0 HA3 GLY A 52 0.890 -11.602 7.739 1.00 43.43 H new ATOM 817 N VAL A 53 0.108 -9.592 5.364 1.00 25.34 N ATOM 818 CA VAL A 53 -0.138 -9.461 3.918 1.00 25.25 C ATOM 819 C VAL A 53 1.061 -8.825 3.196 1.00 24.51 C ATOM 820 O VAL A 53 1.457 -9.265 2.114 1.00 72.02 O ATOM 821 CB VAL A 53 -1.412 -8.619 3.636 1.00 74.12 C ATOM 822 CG1 VAL A 53 -1.638 -8.442 2.133 1.00 14.04 C ATOM 823 CG2 VAL A 53 -2.632 -9.261 4.291 1.00 24.44 C ATOM 0 H VAL A 53 -0.354 -8.884 5.935 1.00 25.34 H new ATOM 0 HA VAL A 53 -0.285 -10.470 3.533 1.00 25.25 H new ATOM 0 HB VAL A 53 -1.264 -7.630 4.070 1.00 74.12 H new ATOM 0 HG11 VAL A 53 -2.537 -7.848 1.968 1.00 14.04 H new ATOM 0 HG12 VAL A 53 -0.781 -7.932 1.694 1.00 14.04 H new ATOM 0 HG13 VAL A 53 -1.757 -9.419 1.665 1.00 14.04 H new ATOM 0 HG21 VAL A 53 -3.516 -8.658 4.083 1.00 24.44 H new ATOM 0 HG22 VAL A 53 -2.775 -10.264 3.890 1.00 24.44 H new ATOM 0 HG23 VAL A 53 -2.478 -9.320 5.368 1.00 24.44 H new ATOM 833 N LEU A 54 1.642 -7.792 3.807 1.00 35.13 N ATOM 834 CA LEU A 54 2.779 -7.081 3.212 1.00 5.43 C ATOM 835 C LEU A 54 4.081 -7.324 3.989 1.00 42.35 C ATOM 836 O LEU A 54 4.115 -7.240 5.218 1.00 71.30 O ATOM 837 CB LEU A 54 2.500 -5.571 3.143 1.00 55.42 C ATOM 838 CG LEU A 54 1.311 -5.155 2.260 1.00 63.31 C ATOM 839 CD1 LEU A 54 1.175 -3.634 2.227 1.00 30.03 C ATOM 840 CD2 LEU A 54 1.460 -5.719 0.847 1.00 70.24 C ATOM 0 H LEU A 54 1.346 -7.428 4.713 1.00 35.13 H new ATOM 0 HA LEU A 54 2.905 -7.476 2.204 1.00 5.43 H new ATOM 0 HB2 LEU A 54 2.324 -5.206 4.155 1.00 55.42 H new ATOM 0 HB3 LEU A 54 3.396 -5.071 2.775 1.00 55.42 H new ATOM 0 HG LEU A 54 0.401 -5.570 2.693 1.00 63.31 H new ATOM 0 HD11 LEU A 54 0.329 -3.358 1.598 1.00 30.03 H new ATOM 0 HD12 LEU A 54 1.012 -3.261 3.238 1.00 30.03 H new ATOM 0 HD13 LEU A 54 2.087 -3.196 1.821 1.00 30.03 H new ATOM 0 HD21 LEU A 54 0.608 -5.412 0.241 1.00 70.24 H new ATOM 0 HD22 LEU A 54 2.379 -5.341 0.399 1.00 70.24 H new ATOM 0 HD23 LEU A 54 1.500 -6.807 0.892 1.00 70.24 H new ATOM 852 N GLU A 55 5.150 -7.614 3.255 1.00 73.30 N ATOM 853 CA GLU A 55 6.483 -7.802 3.835 1.00 70.43 C ATOM 854 C GLU A 55 7.272 -6.478 3.850 1.00 53.55 C ATOM 855 O GLU A 55 7.021 -5.583 3.041 1.00 73.14 O ATOM 856 CB GLU A 55 7.257 -8.861 3.031 1.00 3.32 C ATOM 857 CG GLU A 55 8.685 -9.104 3.518 1.00 5.52 C ATOM 858 CD GLU A 55 8.749 -9.745 4.898 1.00 43.23 C ATOM 859 OE1 GLU A 55 8.597 -9.022 5.908 1.00 43.14 O ATOM 860 OE2 GLU A 55 8.964 -10.972 4.977 1.00 72.31 O ATOM 0 H GLU A 55 5.121 -7.726 2.242 1.00 73.30 H new ATOM 0 HA GLU A 55 6.363 -8.141 4.864 1.00 70.43 H new ATOM 0 HB2 GLU A 55 6.708 -9.802 3.070 1.00 3.32 H new ATOM 0 HB3 GLU A 55 7.290 -8.554 1.986 1.00 3.32 H new ATOM 0 HG2 GLU A 55 9.201 -9.744 2.803 1.00 5.52 H new ATOM 0 HG3 GLU A 55 9.220 -8.155 3.540 1.00 5.52 H new ATOM 867 N LYS A 56 8.228 -6.370 4.771 1.00 12.05 N ATOM 868 CA LYS A 56 9.050 -5.159 4.910 1.00 52.41 C ATOM 869 C LYS A 56 10.188 -5.111 3.872 1.00 51.14 C ATOM 870 O LYS A 56 10.860 -6.111 3.615 1.00 64.11 O ATOM 871 CB LYS A 56 9.663 -5.100 6.317 1.00 33.34 C ATOM 872 CG LYS A 56 10.575 -6.286 6.626 1.00 53.22 C ATOM 873 CD LYS A 56 11.398 -6.079 7.893 1.00 53.34 C ATOM 874 CE LYS A 56 12.362 -7.239 8.112 1.00 41.33 C ATOM 875 NZ LYS A 56 13.277 -7.006 9.256 1.00 44.20 N ATOM 0 H LYS A 56 8.457 -7.108 5.437 1.00 12.05 H new ATOM 0 HA LYS A 56 8.394 -4.304 4.742 1.00 52.41 H new ATOM 0 HB2 LYS A 56 10.232 -4.176 6.420 1.00 33.34 H new ATOM 0 HB3 LYS A 56 8.861 -5.065 7.055 1.00 33.34 H new ATOM 0 HG2 LYS A 56 9.970 -7.186 6.733 1.00 53.22 H new ATOM 0 HG3 LYS A 56 11.247 -6.452 5.784 1.00 53.22 H new ATOM 0 HD2 LYS A 56 11.957 -5.146 7.820 1.00 53.34 H new ATOM 0 HD3 LYS A 56 10.733 -5.986 8.752 1.00 53.34 H new ATOM 0 HE2 LYS A 56 11.793 -8.153 8.285 1.00 41.33 H new ATOM 0 HE3 LYS A 56 12.949 -7.396 7.207 1.00 41.33 H new ATOM 0 HZ1 LYS A 56 13.912 -7.822 9.364 1.00 44.20 H new ATOM 0 HZ2 LYS A 56 13.840 -6.149 9.081 1.00 44.20 H new ATOM 0 HZ3 LYS A 56 12.721 -6.883 10.126 1.00 44.20 H new ATOM 889 N VAL A 57 10.394 -3.942 3.271 1.00 72.22 N ATOM 890 CA VAL A 57 11.569 -3.692 2.425 1.00 64.11 C ATOM 891 C VAL A 57 12.229 -2.357 2.812 1.00 52.52 C ATOM 892 O VAL A 57 11.837 -1.293 2.334 1.00 32.54 O ATOM 893 CB VAL A 57 11.209 -3.674 0.913 1.00 1.32 C ATOM 894 CG1 VAL A 57 12.461 -3.508 0.053 1.00 41.30 C ATOM 895 CG2 VAL A 57 10.452 -4.941 0.517 1.00 21.11 C ATOM 0 H VAL A 57 9.762 -3.146 3.352 1.00 72.22 H new ATOM 0 HA VAL A 57 12.266 -4.513 2.593 1.00 64.11 H new ATOM 0 HB VAL A 57 10.559 -2.817 0.737 1.00 1.32 H new ATOM 0 HG11 VAL A 57 12.180 -3.499 -1.000 1.00 41.30 H new ATOM 0 HG12 VAL A 57 12.954 -2.569 0.305 1.00 41.30 H new ATOM 0 HG13 VAL A 57 13.143 -4.338 0.239 1.00 41.30 H new ATOM 0 HG21 VAL A 57 10.212 -4.904 -0.546 1.00 21.11 H new ATOM 0 HG22 VAL A 57 11.073 -5.814 0.718 1.00 21.11 H new ATOM 0 HG23 VAL A 57 9.531 -5.010 1.095 1.00 21.11 H new ATOM 1002 N LEU A 66 9.469 0.268 2.576 1.00 10.12 N ATOM 1003 CA LEU A 66 8.841 -0.058 1.293 1.00 41.15 C ATOM 1004 C LEU A 66 8.057 -1.373 1.417 1.00 65.44 C ATOM 1005 O LEU A 66 8.415 -2.247 2.211 1.00 0.13 O ATOM 1006 CB LEU A 66 9.903 -0.157 0.188 1.00 51.12 C ATOM 1007 CG LEU A 66 10.708 1.131 -0.060 1.00 24.31 C ATOM 1008 CD1 LEU A 66 11.841 0.888 -1.056 1.00 2.40 C ATOM 1009 CD2 LEU A 66 9.793 2.253 -0.550 1.00 14.35 C ATOM 0 HA LEU A 66 8.146 0.737 1.023 1.00 41.15 H new ATOM 0 HB2 LEU A 66 10.597 -0.958 0.443 1.00 51.12 H new ATOM 0 HB3 LEU A 66 9.412 -0.445 -0.742 1.00 51.12 H new ATOM 0 HG LEU A 66 11.152 1.437 0.887 1.00 24.31 H new ATOM 0 HD11 LEU A 66 12.393 1.815 -1.212 1.00 2.40 H new ATOM 0 HD12 LEU A 66 12.514 0.127 -0.662 1.00 2.40 H new ATOM 0 HD13 LEU A 66 11.425 0.549 -2.005 1.00 2.40 H new ATOM 0 HD21 LEU A 66 10.382 3.155 -0.719 1.00 14.35 H new ATOM 0 HD22 LEU A 66 9.315 1.952 -1.482 1.00 14.35 H new ATOM 0 HD23 LEU A 66 9.029 2.454 0.201 1.00 14.35 H new ATOM 1021 N TRP A 67 6.998 -1.519 0.627 1.00 2.33 N ATOM 1022 CA TRP A 67 6.053 -2.628 0.812 1.00 32.25 C ATOM 1023 C TRP A 67 6.176 -3.706 -0.278 1.00 35.53 C ATOM 1024 O TRP A 67 6.142 -3.415 -1.475 1.00 21.54 O ATOM 1025 CB TRP A 67 4.624 -2.069 0.852 1.00 13.33 C ATOM 1026 CG TRP A 67 4.497 -0.887 1.774 1.00 30.22 C ATOM 1027 CD1 TRP A 67 4.448 0.432 1.416 1.00 3.53 C ATOM 1028 CD2 TRP A 67 4.439 -0.913 3.207 1.00 74.42 C ATOM 1029 NE1 TRP A 67 4.358 1.221 2.537 1.00 64.11 N ATOM 1030 CE2 TRP A 67 4.351 0.420 3.647 1.00 43.52 C ATOM 1031 CE3 TRP A 67 4.453 -1.936 4.160 1.00 23.44 C ATOM 1032 CZ2 TRP A 67 4.274 0.759 4.996 1.00 62.22 C ATOM 1033 CZ3 TRP A 67 4.376 -1.599 5.498 1.00 50.44 C ATOM 1034 CH2 TRP A 67 4.289 -0.261 5.906 1.00 74.52 C ATOM 0 H TRP A 67 6.769 -0.891 -0.144 1.00 2.33 H new ATOM 0 HA TRP A 67 6.295 -3.116 1.756 1.00 32.25 H new ATOM 0 HB2 TRP A 67 4.323 -1.776 -0.154 1.00 13.33 H new ATOM 0 HB3 TRP A 67 3.939 -2.853 1.174 1.00 13.33 H new ATOM 0 HD1 TRP A 67 4.476 0.799 0.401 1.00 3.53 H new ATOM 0 HE1 TRP A 67 4.305 2.240 2.541 1.00 64.11 H new ATOM 0 HE3 TRP A 67 4.523 -2.970 3.856 1.00 23.44 H new ATOM 0 HZ2 TRP A 67 4.205 1.790 5.311 1.00 62.22 H new ATOM 0 HZ3 TRP A 67 4.383 -2.381 6.243 1.00 50.44 H new ATOM 0 HH2 TRP A 67 4.233 -0.031 6.960 1.00 74.52 H new ATOM 1045 N ARG A 68 6.325 -4.955 0.157 1.00 70.14 N ATOM 1046 CA ARG A 68 6.357 -6.117 -0.744 1.00 43.54 C ATOM 1047 C ARG A 68 5.213 -7.077 -0.375 1.00 64.34 C ATOM 1048 O ARG A 68 4.627 -6.950 0.696 1.00 72.00 O ATOM 1049 CB ARG A 68 7.721 -6.821 -0.618 1.00 10.11 C ATOM 1050 CG ARG A 68 8.034 -7.820 -1.732 1.00 32.33 C ATOM 1051 CD ARG A 68 9.448 -8.393 -1.601 1.00 64.21 C ATOM 1052 NE ARG A 68 9.595 -9.253 -0.423 1.00 11.33 N ATOM 1053 CZ ARG A 68 10.704 -9.383 0.269 1.00 33.10 C ATOM 1054 NH1 ARG A 68 11.768 -8.719 -0.053 1.00 75.41 N ATOM 1055 NH2 ARG A 68 10.746 -10.189 1.282 1.00 43.44 N ATOM 0 H ARG A 68 6.427 -5.196 1.143 1.00 70.14 H new ATOM 0 HA ARG A 68 6.224 -5.795 -1.777 1.00 43.54 H new ATOM 0 HB2 ARG A 68 8.504 -6.063 -0.598 1.00 10.11 H new ATOM 0 HB3 ARG A 68 7.758 -7.342 0.339 1.00 10.11 H new ATOM 0 HG2 ARG A 68 7.308 -8.633 -1.706 1.00 32.33 H new ATOM 0 HG3 ARG A 68 7.929 -7.330 -2.700 1.00 32.33 H new ATOM 0 HD2 ARG A 68 9.690 -8.964 -2.497 1.00 64.21 H new ATOM 0 HD3 ARG A 68 10.165 -7.574 -1.542 1.00 64.21 H new ATOM 0 HE ARG A 68 8.780 -9.787 -0.120 1.00 11.33 H new ATOM 0 HH11 ARG A 68 11.752 -8.086 -0.852 1.00 75.41 H new ATOM 0 HH12 ARG A 68 12.623 -8.829 0.493 1.00 75.41 H new ATOM 0 HH21 ARG A 68 9.917 -10.724 1.543 1.00 43.44 H new ATOM 0 HH22 ARG A 68 11.608 -10.289 1.819 1.00 43.44 H new ATOM 1069 N LEU A 69 4.874 -8.030 -1.241 1.00 33.54 N ATOM 1070 CA LEU A 69 3.794 -8.982 -0.923 1.00 20.24 C ATOM 1071 C LEU A 69 4.272 -10.437 -0.994 1.00 51.24 C ATOM 1072 O LEU A 69 5.198 -10.769 -1.735 1.00 12.24 O ATOM 1073 CB LEU A 69 2.571 -8.750 -1.836 1.00 13.25 C ATOM 1074 CG LEU A 69 2.796 -8.917 -3.354 1.00 53.13 C ATOM 1075 CD1 LEU A 69 2.725 -10.383 -3.779 1.00 23.21 C ATOM 1076 CD2 LEU A 69 1.789 -8.079 -4.141 1.00 31.53 C ATOM 0 H LEU A 69 5.315 -8.169 -2.150 1.00 33.54 H new ATOM 0 HA LEU A 69 3.490 -8.797 0.107 1.00 20.24 H new ATOM 0 HB2 LEU A 69 1.783 -9.439 -1.531 1.00 13.25 H new ATOM 0 HB3 LEU A 69 2.199 -7.741 -1.656 1.00 13.25 H new ATOM 0 HG LEU A 69 3.801 -8.559 -3.579 1.00 53.13 H new ATOM 0 HD11 LEU A 69 2.888 -10.458 -4.854 1.00 23.21 H new ATOM 0 HD12 LEU A 69 3.493 -10.951 -3.254 1.00 23.21 H new ATOM 0 HD13 LEU A 69 1.743 -10.786 -3.532 1.00 23.21 H new ATOM 0 HD21 LEU A 69 1.963 -8.209 -5.209 1.00 31.53 H new ATOM 0 HD22 LEU A 69 0.777 -8.402 -3.896 1.00 31.53 H new ATOM 0 HD23 LEU A 69 1.908 -7.027 -3.880 1.00 31.53 H new ATOM 1088 N LEU A 70 3.633 -11.298 -0.207 1.00 22.41 N ATOM 1089 CA LEU A 70 3.977 -12.726 -0.165 1.00 72.53 C ATOM 1090 C LEU A 70 2.759 -13.605 -0.491 1.00 33.31 C ATOM 1091 O LEU A 70 2.716 -14.785 -0.133 1.00 13.13 O ATOM 1092 CB LEU A 70 4.561 -13.108 1.211 1.00 44.14 C ATOM 1093 CG LEU A 70 3.700 -12.748 2.444 1.00 45.53 C ATOM 1094 CD1 LEU A 70 4.075 -13.620 3.642 1.00 2.41 C ATOM 1095 CD2 LEU A 70 3.860 -11.273 2.813 1.00 55.04 C ATOM 0 H LEU A 70 2.869 -11.035 0.416 1.00 22.41 H new ATOM 0 HA LEU A 70 4.736 -12.904 -0.927 1.00 72.53 H new ATOM 0 HB2 LEU A 70 4.740 -14.183 1.220 1.00 44.14 H new ATOM 0 HB3 LEU A 70 5.531 -12.623 1.318 1.00 44.14 H new ATOM 0 HG LEU A 70 2.658 -12.933 2.182 1.00 45.53 H new ATOM 0 HD11 LEU A 70 3.456 -13.349 4.497 1.00 2.41 H new ATOM 0 HD12 LEU A 70 3.912 -14.669 3.394 1.00 2.41 H new ATOM 0 HD13 LEU A 70 5.125 -13.465 3.890 1.00 2.41 H new ATOM 0 HD21 LEU A 70 3.244 -11.047 3.683 1.00 55.04 H new ATOM 0 HD22 LEU A 70 4.905 -11.067 3.045 1.00 55.04 H new ATOM 0 HD23 LEU A 70 3.545 -10.652 1.974 1.00 55.04 H new