USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 127:sc= 1.23 USER MOD Set 1.2: A 57 SER OG : rot -79:sc= 1.14 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.467 K(o=0.47,f=-3.5!) USER MOD Set 3.1: A 6 LYS NZ :NH3+ 155:sc= 0.649 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 170:sc= 0.59 USER MOD Single : A 1 MET CE :methyl 131:sc= -0.307 (180deg=-0.846) USER MOD Single : A 1 MET N :NH3+ -164:sc= 2.32 (180deg=2.07) USER MOD Single : A 2 GLN : amide:sc= -0.34 X(o=-0.34,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= 1.27 (180deg=1.2) USER MOD Single : A 14 THR OG1 : rot -61:sc= 0.169 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= 1.44 (180deg=1.25) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.213 K(o=-0.21,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0863 K(o=-0.086,f=-1.1) USER MOD Single : A 41 GLN : amide:sc= 2.34 K(o=2.3,f=-2.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.721 K(o=0.72,f=-5!) USER MOD Single : A 59 TYR OH : rot 153:sc= 0.307 USER MOD Single : A 60 ASN : amide:sc= -0.497 X(o=-0.5,f=-0.96) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -117:sc= 0.284 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.182 -6.720 -4.355 1.00 9.67 N ATOM 2 CA MET A 1 12.039 -7.068 -2.929 1.00 10.38 C ATOM 3 C MET A 1 10.638 -7.479 -2.539 1.00 9.62 C ATOM 4 O MET A 1 9.623 -6.909 -2.909 1.00 9.62 O ATOM 5 CB MET A 1 12.516 -5.925 -1.999 1.00 13.77 C ATOM 6 CG MET A 1 11.864 -4.534 -2.094 1.00 16.29 C ATOM 7 SD MET A 1 12.437 -3.442 -0.792 1.00 17.17 S ATOM 8 CE MET A 1 11.442 -1.983 -1.182 1.00 16.11 C ATOM 0 H1 MET A 1 13.190 -6.714 -4.611 1.00 9.67 H new ATOM 0 H2 MET A 1 11.682 -7.423 -4.936 1.00 9.67 H new ATOM 0 H3 MET A 1 11.776 -5.778 -4.525 1.00 9.67 H new ATOM 0 HA MET A 1 12.685 -7.936 -2.795 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.395 -6.270 -0.972 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.585 -5.794 -2.168 1.00 13.77 H new ATOM 0 HG2 MET A 1 12.089 -4.092 -3.065 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.780 -4.635 -2.033 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.957 -1.621 -0.276 1.00 16.11 H new ATOM 0 HE2 MET A 1 12.085 -1.201 -1.586 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.684 -2.246 -1.919 1.00 16.11 H new ATOM 20 N GLN A 2 10.531 -8.565 -1.698 1.00 9.27 N ATOM 21 CA GLN A 2 9.280 -8.950 -1.057 1.00 9.07 C ATOM 22 C GLN A 2 8.778 -7.888 -0.128 1.00 8.72 C ATOM 23 O GLN A 2 9.533 -7.442 0.715 1.00 8.22 O ATOM 24 CB GLN A 2 9.610 -10.301 -0.289 1.00 14.46 C ATOM 25 CG GLN A 2 8.377 -10.986 0.340 1.00 17.01 C ATOM 26 CD GLN A 2 8.748 -12.361 0.784 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.153 -13.339 0.254 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.774 -12.583 1.657 1.00 19.49 N ATOM 0 H GLN A 2 11.316 -9.173 -1.466 1.00 9.27 H new ATOM 0 HA GLN A 2 8.479 -9.085 -1.784 1.00 9.07 H new ATOM 0 HB2 GLN A 2 10.083 -10.995 -0.984 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.336 -10.092 0.496 1.00 14.46 H new ATOM 0 HG2 GLN A 2 8.016 -10.403 1.187 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.564 -11.033 -0.384 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.257 -11.794 2.087 1.00 19.49 H new ATOM 0 HE22 GLN A 2 10.057 -13.537 1.879 1.00 19.49 H new ATOM 37 N ILE A 3 7.478 -7.515 -0.172 1.00 5.87 N ATOM 38 CA ILE A 3 6.761 -6.816 0.931 1.00 5.07 C ATOM 39 C ILE A 3 5.411 -7.408 1.223 1.00 4.01 C ATOM 40 O ILE A 3 4.834 -8.115 0.436 1.00 4.61 O ATOM 41 CB ILE A 3 6.564 -5.270 0.717 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.624 -4.962 -0.510 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.892 -4.464 0.750 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.308 -3.465 -0.636 1.00 10.83 C ATOM 0 H ILE A 3 6.886 -7.691 -0.983 1.00 5.87 H new ATOM 0 HA ILE A 3 7.433 -6.964 1.776 1.00 5.07 H new ATOM 0 HB ILE A 3 6.027 -4.894 1.587 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.100 -5.310 -1.427 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.694 -5.520 -0.402 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.679 -3.406 0.596 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.376 -4.600 1.717 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.553 -4.820 -0.040 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.658 -3.301 -1.495 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.807 -3.121 0.269 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.235 -2.908 -0.771 1.00 10.83 H new ATOM 56 N PHE A 4 4.823 -7.086 2.406 1.00 4.55 N ATOM 57 CA PHE A 4 3.550 -7.588 2.851 1.00 4.68 C ATOM 58 C PHE A 4 2.548 -6.467 3.000 1.00 5.30 C ATOM 59 O PHE A 4 2.925 -5.342 3.338 1.00 5.58 O ATOM 60 CB PHE A 4 3.723 -8.379 4.214 1.00 4.83 C ATOM 61 CG PHE A 4 4.676 -9.495 3.891 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.291 -10.599 3.134 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.978 -9.512 4.515 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.123 -11.747 3.053 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.792 -10.636 4.456 1.00 10.61 C ATOM 66 CZ PHE A 4 6.403 -11.713 3.662 1.00 8.90 C ATOM 0 H PHE A 4 5.256 -6.450 3.076 1.00 4.55 H new ATOM 0 HA PHE A 4 3.166 -8.275 2.097 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.120 -7.734 4.998 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.768 -8.765 4.572 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.350 -10.582 2.603 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.326 -8.633 5.038 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.786 -12.633 2.535 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.714 -10.675 5.018 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.087 -12.534 3.508 1.00 8.90 H new ATOM 76 N VAL A 5 1.323 -6.679 2.644 1.00 4.44 N ATOM 77 CA VAL A 5 0.271 -5.702 2.953 1.00 3.87 C ATOM 78 C VAL A 5 -0.641 -6.475 3.880 1.00 4.93 C ATOM 79 O VAL A 5 -0.990 -7.651 3.561 1.00 6.84 O ATOM 80 CB VAL A 5 -0.442 -5.145 1.732 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.494 -4.107 2.175 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.613 -4.655 0.721 1.00 9.13 C ATOM 0 H VAL A 5 1.004 -7.507 2.141 1.00 4.44 H new ATOM 0 HA VAL A 5 0.670 -4.793 3.403 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.017 -5.905 1.203 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.004 -3.709 1.298 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.221 -4.584 2.832 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.001 -3.294 2.708 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.113 -4.253 -0.160 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.222 -3.876 1.180 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.251 -5.489 0.428 1.00 9.13 H new ATOM 92 N LYS A 6 -1.089 -5.953 5.051 1.00 6.04 N ATOM 93 CA LYS A 6 -1.975 -6.520 6.067 1.00 6.12 C ATOM 94 C LYS A 6 -3.290 -5.808 5.944 1.00 6.57 C ATOM 95 O LYS A 6 -3.283 -4.581 5.953 1.00 5.76 O ATOM 96 CB LYS A 6 -1.371 -6.455 7.498 1.00 7.45 C ATOM 97 CG LYS A 6 -2.156 -7.293 8.572 1.00 11.12 C ATOM 98 CD LYS A 6 -1.717 -8.730 8.488 1.00 14.54 C ATOM 99 CE LYS A 6 -0.528 -9.051 9.404 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.117 -10.437 9.548 1.00 20.55 N ATOM 0 H LYS A 6 -0.796 -5.015 5.324 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.114 -7.588 5.897 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.341 -6.809 7.461 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.339 -5.414 7.819 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.965 -6.899 9.570 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.229 -7.216 8.399 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.555 -9.376 8.751 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.447 -8.962 7.458 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.331 -8.487 9.042 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.763 -8.670 10.398 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.887 -10.475 9.817 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.691 -10.895 10.285 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.252 -10.935 8.645 1.00 20.55 H new ATOM 114 N THR A 7 -4.374 -6.531 5.839 1.00 7.41 N ATOM 115 CA THR A 7 -5.687 -5.916 5.668 1.00 7.48 C ATOM 116 C THR A 7 -6.321 -5.682 7.028 1.00 8.75 C ATOM 117 O THR A 7 -5.908 -6.277 8.030 1.00 8.58 O ATOM 118 CB THR A 7 -6.548 -6.681 4.614 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.128 -7.821 5.235 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.690 -7.037 3.372 1.00 9.17 C ATOM 0 H THR A 7 -4.385 -7.551 5.868 1.00 7.41 H new ATOM 0 HA THR A 7 -5.596 -4.924 5.226 1.00 7.48 H new ATOM 0 HB THR A 7 -7.360 -6.050 4.252 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.673 -8.308 4.582 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.304 -7.570 2.646 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.306 -6.122 2.920 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.856 -7.669 3.675 1.00 9.17 H new ATOM 128 N LEU A 8 -7.406 -4.865 7.105 1.00 9.84 N ATOM 129 CA LEU A 8 -8.340 -4.727 8.234 1.00 14.15 C ATOM 130 C LEU A 8 -8.816 -6.017 8.884 1.00 17.37 C ATOM 131 O LEU A 8 -8.932 -6.041 10.087 1.00 17.01 O ATOM 132 CB LEU A 8 -9.697 -4.071 7.815 1.00 16.63 C ATOM 133 CG LEU A 8 -9.475 -2.601 7.291 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.864 -2.094 6.745 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.037 -1.697 8.456 1.00 18.59 C ATOM 0 H LEU A 8 -7.659 -4.253 6.329 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.726 -4.139 8.917 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.170 -4.671 7.037 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.377 -4.059 8.666 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.708 -2.577 6.517 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.758 -1.076 6.370 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.197 -2.745 5.937 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.599 -2.110 7.550 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.884 -0.681 8.091 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.810 -1.694 9.225 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.106 -2.074 8.879 1.00 18.59 H new ATOM 147 N THR A 9 -9.109 -7.109 8.152 1.00 18.33 N ATOM 148 CA THR A 9 -9.534 -8.406 8.789 1.00 19.24 C ATOM 149 C THR A 9 -8.317 -9.335 8.954 1.00 19.48 C ATOM 150 O THR A 9 -8.515 -10.546 9.126 1.00 23.14 O ATOM 151 CB THR A 9 -10.642 -9.094 8.030 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.157 -9.357 6.727 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.720 -8.099 7.815 1.00 19.70 C ATOM 0 H THR A 9 -9.065 -7.137 7.133 1.00 18.33 H new ATOM 0 HA THR A 9 -9.940 -8.168 9.772 1.00 19.24 H new ATOM 0 HB THR A 9 -10.973 -9.985 8.563 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.853 -9.807 6.204 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.540 -8.564 7.267 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.083 -7.742 8.779 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.330 -7.259 7.241 1.00 19.70 H new ATOM 161 N GLY A 10 -7.089 -8.791 8.983 1.00 19.43 N ATOM 162 CA GLY A 10 -5.856 -9.529 9.329 1.00 18.74 C ATOM 163 C GLY A 10 -5.246 -10.382 8.277 1.00 17.62 C ATOM 164 O GLY A 10 -4.370 -11.188 8.580 1.00 19.74 O ATOM 0 H GLY A 10 -6.919 -7.810 8.763 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.108 -8.803 9.648 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.074 -10.161 10.190 1.00 18.74 H new ATOM 168 N LYS A 11 -5.690 -10.257 7.006 1.00 13.56 N ATOM 169 CA LYS A 11 -5.124 -11.038 5.881 1.00 11.91 C ATOM 170 C LYS A 11 -3.775 -10.552 5.571 1.00 10.18 C ATOM 171 O LYS A 11 -3.490 -9.384 5.515 1.00 9.10 O ATOM 172 CB LYS A 11 -6.048 -10.868 4.643 1.00 13.43 C ATOM 173 CG LYS A 11 -5.853 -11.883 3.498 1.00 16.69 C ATOM 174 CD LYS A 11 -6.866 -11.621 2.365 1.00 17.92 C ATOM 175 CE LYS A 11 -6.644 -12.469 1.068 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.731 -12.129 0.132 1.00 21.93 N ATOM 0 H LYS A 11 -6.440 -9.622 6.733 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.062 -12.092 6.152 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.083 -10.926 4.979 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.899 -9.866 4.241 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.837 -11.811 3.109 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.978 -12.897 3.878 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.869 -11.819 2.743 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.827 -10.564 2.101 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.673 -12.248 0.626 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.654 -13.534 1.299 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.850 -12.899 -0.557 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.617 -11.998 0.661 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.495 -11.249 -0.370 1.00 21.93 H new ATOM 190 N THR A 12 -2.819 -11.473 5.364 1.00 9.63 N ATOM 191 CA THR A 12 -1.480 -11.111 4.876 1.00 9.85 C ATOM 192 C THR A 12 -1.470 -11.307 3.377 1.00 11.66 C ATOM 193 O THR A 12 -1.884 -12.363 2.870 1.00 12.33 O ATOM 194 CB THR A 12 -0.273 -11.850 5.525 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.516 -11.843 6.935 1.00 10.91 O ATOM 196 CG2 THR A 12 0.961 -10.965 5.348 1.00 9.63 C ATOM 0 H THR A 12 -2.949 -12.471 5.527 1.00 9.63 H new ATOM 0 HA THR A 12 -1.323 -10.074 5.172 1.00 9.85 H new ATOM 0 HB THR A 12 -0.143 -12.845 5.099 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.127 -12.433 7.381 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.827 -11.455 5.793 1.00 9.63 H new ATOM 0 HG22 THR A 12 1.142 -10.802 4.286 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.795 -10.006 5.839 1.00 9.63 H new ATOM 204 N ILE A 13 -1.036 -10.307 2.608 1.00 10.42 N ATOM 205 CA ILE A 13 -0.953 -10.287 1.142 1.00 11.84 C ATOM 206 C ILE A 13 0.560 -10.086 0.812 1.00 10.55 C ATOM 207 O ILE A 13 1.078 -9.115 1.256 1.00 11.92 O ATOM 208 CB ILE A 13 -1.707 -9.109 0.484 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.155 -9.279 0.983 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.484 -9.137 -1.039 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.202 -8.537 0.200 1.00 16.46 C ATOM 0 H ILE A 13 -0.711 -9.431 3.017 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.398 -11.207 0.763 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.363 -8.110 0.753 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.402 -10.341 0.971 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.203 -8.952 2.022 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.017 -8.305 -1.500 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.419 -9.049 -1.252 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.858 -10.077 -1.444 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.183 -8.726 0.635 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.990 -7.468 0.231 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.192 -8.879 -0.835 1.00 16.46 H new ATOM 223 N THR A 14 1.184 -10.934 0.011 1.00 9.39 N ATOM 224 CA THR A 14 2.524 -10.731 -0.384 1.00 9.63 C ATOM 225 C THR A 14 2.561 -9.921 -1.654 1.00 11.20 C ATOM 226 O THR A 14 1.791 -10.209 -2.590 1.00 11.63 O ATOM 227 CB THR A 14 3.327 -11.941 -0.665 1.00 10.38 C ATOM 228 OG1 THR A 14 3.276 -12.814 0.448 1.00 16.30 O ATOM 229 CG2 THR A 14 4.864 -11.603 -0.832 1.00 11.66 C ATOM 0 H THR A 14 0.755 -11.777 -0.372 1.00 9.39 H new ATOM 0 HA THR A 14 2.964 -10.242 0.485 1.00 9.63 H new ATOM 0 HB THR A 14 2.916 -12.375 -1.577 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.656 -12.366 1.233 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.418 -12.519 -1.037 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.995 -10.906 -1.660 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.239 -11.150 0.086 1.00 11.66 H new ATOM 237 N LEU A 15 3.436 -8.919 -1.791 1.00 8.29 N ATOM 238 CA LEU A 15 3.683 -8.300 -3.032 1.00 9.03 C ATOM 239 C LEU A 15 5.192 -8.420 -3.365 1.00 8.59 C ATOM 240 O LEU A 15 6.060 -8.582 -2.494 1.00 7.79 O ATOM 241 CB LEU A 15 3.230 -6.783 -3.076 1.00 11.08 C ATOM 242 CG LEU A 15 1.744 -6.533 -2.847 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.451 -5.047 -2.845 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.872 -7.343 -3.865 1.00 15.27 C ATOM 0 H LEU A 15 3.980 -8.535 -1.019 1.00 8.29 H new ATOM 0 HA LEU A 15 3.082 -8.817 -3.780 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.793 -6.232 -2.323 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.505 -6.368 -4.046 1.00 11.08 H new ATOM 0 HG LEU A 15 1.466 -6.903 -1.860 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.386 -4.886 -2.680 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.018 -4.565 -2.048 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.738 -4.618 -3.805 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.183 -7.145 -3.678 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.123 -7.040 -4.881 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.068 -8.408 -3.745 1.00 15.27 H new ATOM 256 N GLU A 16 5.526 -8.236 -4.633 1.00 11.04 N ATOM 257 CA GLU A 16 6.882 -7.931 -5.070 1.00 11.50 C ATOM 258 C GLU A 16 7.022 -6.483 -5.530 1.00 10.13 C ATOM 259 O GLU A 16 6.298 -6.115 -6.443 1.00 9.83 O ATOM 260 CB GLU A 16 7.221 -8.903 -6.255 1.00 17.22 C ATOM 261 CG GLU A 16 8.663 -8.927 -6.874 1.00 23.33 C ATOM 262 CD GLU A 16 9.722 -9.113 -5.824 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.518 -9.944 -4.833 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.834 -8.596 -5.999 1.00 28.90 O ATOM 0 H GLU A 16 4.855 -8.295 -5.399 1.00 11.04 H new ATOM 0 HA GLU A 16 7.570 -8.064 -4.235 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.999 -9.915 -5.916 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.526 -8.679 -7.065 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.731 -9.733 -7.604 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.843 -7.995 -7.410 1.00 23.33 H new ATOM 271 N VAL A 17 7.981 -5.788 -4.957 1.00 8.99 N ATOM 272 CA VAL A 17 8.280 -4.362 -5.251 1.00 8.85 C ATOM 273 C VAL A 17 9.721 -3.946 -5.338 1.00 8.04 C ATOM 274 O VAL A 17 10.645 -4.620 -4.836 1.00 8.99 O ATOM 275 CB VAL A 17 7.635 -3.424 -4.171 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.083 -3.511 -4.268 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.161 -3.821 -2.790 1.00 10.54 C ATOM 0 H VAL A 17 8.602 -6.189 -4.254 1.00 8.99 H new ATOM 0 HA VAL A 17 7.861 -4.260 -6.252 1.00 8.85 H new ATOM 0 HB VAL A 17 7.910 -2.384 -4.344 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.634 -2.860 -3.518 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.762 -3.196 -5.261 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.765 -4.539 -4.093 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.718 -3.174 -2.032 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.894 -4.857 -2.583 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.246 -3.714 -2.769 1.00 10.54 H new ATOM 287 N GLU A 18 9.973 -2.784 -5.978 1.00 7.29 N ATOM 288 CA GLU A 18 11.317 -2.265 -6.044 1.00 7.08 C ATOM 289 C GLU A 18 11.320 -0.945 -5.216 1.00 6.45 C ATOM 290 O GLU A 18 10.245 -0.410 -4.942 1.00 5.28 O ATOM 291 CB GLU A 18 11.745 -2.027 -7.585 1.00 10.28 C ATOM 292 CG GLU A 18 11.884 -3.336 -8.390 1.00 12.65 C ATOM 293 CD GLU A 18 13.019 -4.227 -7.944 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.162 -4.087 -8.537 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.826 -5.139 -7.096 1.00 14.33 O ATOM 0 H GLU A 18 9.266 -2.212 -6.441 1.00 7.29 H new ATOM 0 HA GLU A 18 12.047 -2.961 -5.631 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.003 -1.390 -8.066 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.693 -1.489 -7.613 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.950 -3.894 -8.317 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.025 -3.088 -9.442 1.00 12.65 H new ATOM 302 N PRO A 19 12.498 -0.382 -4.842 1.00 7.24 N ATOM 303 CA PRO A 19 12.613 0.950 -4.213 1.00 7.07 C ATOM 304 C PRO A 19 12.095 2.078 -5.085 1.00 6.65 C ATOM 305 O PRO A 19 11.616 3.028 -4.503 1.00 6.37 O ATOM 306 CB PRO A 19 14.122 1.056 -3.942 1.00 7.61 C ATOM 307 CG PRO A 19 14.604 -0.357 -3.729 1.00 8.16 C ATOM 308 CD PRO A 19 13.704 -1.146 -4.698 1.00 7.49 C ATOM 0 HA PRO A 19 12.001 1.047 -3.316 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.638 1.522 -4.781 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.319 1.672 -3.065 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.661 -0.469 -3.970 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.476 -0.681 -2.696 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.195 -1.282 -5.661 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.490 -2.140 -4.307 1.00 7.49 H new ATOM 316 N SER A 20 12.187 1.943 -6.408 1.00 6.80 N ATOM 317 CA SER A 20 11.721 2.997 -7.373 1.00 6.28 C ATOM 318 C SER A 20 10.262 2.788 -7.795 1.00 8.45 C ATOM 319 O SER A 20 9.755 3.438 -8.693 1.00 7.26 O ATOM 320 CB SER A 20 12.593 3.120 -8.654 1.00 8.57 C ATOM 321 OG SER A 20 13.867 3.750 -8.396 1.00 11.13 O ATOM 0 H SER A 20 12.579 1.117 -6.860 1.00 6.80 H new ATOM 0 HA SER A 20 11.820 3.927 -6.812 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.760 2.128 -9.073 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.052 3.696 -9.405 1.00 8.57 H new ATOM 0 HG SER A 20 14.380 3.804 -9.229 1.00 11.13 H new ATOM 327 N ASP A 21 9.572 1.898 -7.115 1.00 7.50 N ATOM 328 CA ASP A 21 8.171 1.768 -7.364 1.00 7.70 C ATOM 329 C ASP A 21 7.486 2.856 -6.462 1.00 7.08 C ATOM 330 O ASP A 21 7.894 3.246 -5.365 1.00 8.11 O ATOM 331 CB ASP A 21 7.695 0.374 -6.975 1.00 11.00 C ATOM 332 CG ASP A 21 7.963 -0.691 -8.044 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.259 -0.360 -9.196 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.964 -1.899 -7.650 1.00 14.36 O ATOM 0 H ASP A 21 9.954 1.273 -6.405 1.00 7.50 H new ATOM 0 HA ASP A 21 7.928 1.906 -8.418 1.00 7.70 H new ATOM 0 HB2 ASP A 21 8.187 0.078 -6.049 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.625 0.409 -6.771 1.00 11.00 H new ATOM 339 N THR A 22 6.365 3.389 -6.972 1.00 5.37 N ATOM 340 CA THR A 22 5.569 4.373 -6.257 1.00 6.01 C ATOM 341 C THR A 22 4.504 3.667 -5.451 1.00 8.01 C ATOM 342 O THR A 22 4.308 2.438 -5.648 1.00 8.11 O ATOM 343 CB THR A 22 4.894 5.301 -7.272 1.00 8.92 C ATOM 344 OG1 THR A 22 4.128 4.711 -8.270 1.00 10.22 O ATOM 345 CG2 THR A 22 5.976 6.204 -7.884 1.00 9.65 C ATOM 0 H THR A 22 5.994 3.144 -7.890 1.00 5.37 H new ATOM 0 HA THR A 22 6.210 4.951 -5.591 1.00 6.01 H new ATOM 0 HB THR A 22 4.149 5.856 -6.702 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.753 5.407 -8.849 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.521 6.876 -8.612 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.450 6.790 -7.096 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.727 5.588 -8.379 1.00 9.65 H new ATOM 353 N ILE A 23 3.846 4.326 -4.476 1.00 8.32 N ATOM 354 CA ILE A 23 2.648 3.815 -3.795 1.00 9.92 C ATOM 355 C ILE A 23 1.513 3.607 -4.852 1.00 10.01 C ATOM 356 O ILE A 23 0.674 2.764 -4.680 1.00 8.71 O ATOM 357 CB ILE A 23 2.251 4.707 -2.636 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.446 5.126 -1.691 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.028 4.182 -1.836 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.253 3.950 -1.090 1.00 12.30 C ATOM 0 H ILE A 23 4.140 5.242 -4.137 1.00 8.32 H new ATOM 0 HA ILE A 23 2.856 2.845 -3.343 1.00 9.92 H new ATOM 0 HB ILE A 23 1.930 5.629 -3.121 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.128 5.763 -2.254 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.048 5.728 -0.874 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.802 4.871 -1.023 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.165 4.107 -2.498 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.257 3.199 -1.425 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.050 4.341 -0.457 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.591 3.322 -0.494 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.687 3.358 -1.895 1.00 12.30 H new ATOM 372 N GLU A 24 1.473 4.430 -5.935 1.00 9.54 N ATOM 373 CA GLU A 24 0.583 4.168 -7.054 1.00 11.81 C ATOM 374 C GLU A 24 0.690 2.719 -7.726 1.00 11.14 C ATOM 375 O GLU A 24 -0.350 2.168 -8.082 1.00 10.62 O ATOM 376 CB GLU A 24 0.646 5.304 -8.070 1.00 19.24 C ATOM 377 CG GLU A 24 -0.475 5.428 -9.139 1.00 27.76 C ATOM 378 CD GLU A 24 -0.151 6.490 -10.199 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.787 6.334 -11.008 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.908 7.527 -10.237 1.00 36.51 O ATOM 0 H GLU A 24 2.048 5.266 -6.038 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.415 4.141 -6.616 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.674 6.241 -7.513 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.595 5.219 -8.599 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.619 4.463 -9.626 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.415 5.681 -8.649 1.00 27.76 H new ATOM 387 N ASN A 25 1.948 2.093 -7.892 1.00 9.43 N ATOM 388 CA ASN A 25 2.144 0.728 -8.410 1.00 10.96 C ATOM 389 C ASN A 25 1.654 -0.266 -7.367 1.00 9.68 C ATOM 390 O ASN A 25 1.035 -1.288 -7.687 1.00 9.33 O ATOM 391 CB ASN A 25 3.664 0.515 -8.629 1.00 16.78 C ATOM 392 CG ASN A 25 4.357 1.411 -9.667 1.00 22.31 C ATOM 393 OD1 ASN A 25 5.383 2.065 -9.470 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.744 1.443 -10.906 1.00 24.70 N ATOM 0 H ASN A 25 2.825 2.559 -7.657 1.00 9.43 H new ATOM 0 HA ASN A 25 1.597 0.586 -9.342 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.166 0.656 -7.672 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.821 -0.523 -8.921 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.141 2.008 -11.657 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.895 0.902 -11.069 1.00 24.70 H new ATOM 401 N VAL A 26 1.804 -0.024 -6.051 1.00 6.52 N ATOM 402 CA VAL A 26 1.327 -0.860 -4.952 1.00 5.53 C ATOM 403 C VAL A 26 -0.222 -0.888 -4.857 1.00 4.42 C ATOM 404 O VAL A 26 -0.770 -1.944 -4.703 1.00 3.40 O ATOM 405 CB VAL A 26 1.922 -0.430 -3.636 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.489 -1.337 -2.439 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.461 -0.483 -3.852 1.00 8.12 C ATOM 0 H VAL A 26 2.289 0.808 -5.716 1.00 6.52 H new ATOM 0 HA VAL A 26 1.661 -1.874 -5.172 1.00 5.53 H new ATOM 0 HB VAL A 26 1.570 0.565 -3.363 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.952 -0.974 -1.521 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.404 -1.308 -2.335 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.809 -2.362 -2.625 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.968 -0.182 -2.935 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.757 -1.499 -4.114 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.739 0.195 -4.659 1.00 8.12 H new ATOM 417 N LYS A 27 -0.953 0.253 -4.986 1.00 2.64 N ATOM 418 CA LYS A 27 -2.407 0.214 -5.038 1.00 4.14 C ATOM 419 C LYS A 27 -2.958 -0.257 -6.364 1.00 5.58 C ATOM 420 O LYS A 27 -4.109 -0.690 -6.350 1.00 4.11 O ATOM 421 CB LYS A 27 -2.879 1.637 -4.771 1.00 3.97 C ATOM 422 CG LYS A 27 -2.479 2.283 -3.402 1.00 7.45 C ATOM 423 CD LYS A 27 -3.233 3.506 -2.935 1.00 9.02 C ATOM 424 CE LYS A 27 -3.079 4.761 -3.812 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.748 5.880 -3.179 1.00 15.47 N ATOM 0 H LYS A 27 -0.550 1.188 -5.053 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.766 -0.504 -4.301 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.497 2.274 -5.569 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.966 1.651 -4.845 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.579 1.518 -2.632 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.422 2.545 -3.455 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.292 3.256 -2.874 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.904 3.749 -1.925 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.023 4.989 -3.956 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.504 4.581 -4.800 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.490 6.761 -3.669 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.778 5.743 -3.231 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.457 5.940 -2.182 1.00 15.47 H new ATOM 439 N ALA A 28 -2.183 -0.273 -7.513 1.00 6.61 N ATOM 440 CA ALA A 28 -2.621 -1.025 -8.670 1.00 7.74 C ATOM 441 C ALA A 28 -2.607 -2.504 -8.438 1.00 9.17 C ATOM 442 O ALA A 28 -3.565 -3.199 -8.812 1.00 11.45 O ATOM 443 CB ALA A 28 -1.749 -0.608 -9.860 1.00 7.68 C ATOM 0 H ALA A 28 -1.295 0.217 -7.624 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.665 -0.792 -8.881 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.057 -1.160 -10.748 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.865 0.461 -10.039 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.704 -0.828 -9.640 1.00 7.68 H new ATOM 449 N LYS A 29 -1.565 -3.058 -7.815 1.00 8.96 N ATOM 450 CA LYS A 29 -1.574 -4.497 -7.385 1.00 7.90 C ATOM 451 C LYS A 29 -2.663 -4.837 -6.369 1.00 6.92 C ATOM 452 O LYS A 29 -3.291 -5.849 -6.385 1.00 6.87 O ATOM 453 CB LYS A 29 -0.236 -4.774 -6.664 1.00 10.28 C ATOM 454 CG LYS A 29 0.906 -4.850 -7.638 1.00 14.94 C ATOM 455 CD LYS A 29 2.317 -5.165 -7.082 1.00 19.69 C ATOM 456 CE LYS A 29 3.406 -4.295 -7.710 1.00 22.63 C ATOM 457 NZ LYS A 29 3.602 -4.602 -9.104 1.00 24.98 N ATOM 0 H LYS A 29 -0.705 -2.557 -7.590 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.743 -5.089 -8.285 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.043 -3.986 -5.936 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.306 -5.710 -6.110 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.662 -5.611 -8.380 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.960 -3.897 -8.164 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.318 -5.019 -6.002 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.548 -6.215 -7.262 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.137 -3.244 -7.604 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.342 -4.440 -7.171 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.348 -3.991 -9.493 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.884 -5.598 -9.204 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.716 -4.439 -9.623 1.00 24.98 H new ATOM 471 N ILE A 30 -2.951 -3.969 -5.384 1.00 4.57 N ATOM 472 CA ILE A 30 -4.035 -4.193 -4.430 1.00 5.58 C ATOM 473 C ILE A 30 -5.414 -4.049 -4.976 1.00 7.26 C ATOM 474 O ILE A 30 -6.401 -4.706 -4.589 1.00 9.46 O ATOM 475 CB ILE A 30 -3.812 -3.479 -3.074 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.443 -3.801 -2.509 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.947 -3.802 -2.095 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.284 -5.239 -2.104 1.00 2.00 C ATOM 0 H ILE A 30 -2.439 -3.100 -5.233 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.976 -5.260 -4.214 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.835 -2.402 -3.239 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.685 -3.556 -3.253 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.258 -3.165 -1.643 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.769 -3.290 -1.150 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.896 -3.469 -2.515 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.984 -4.878 -1.923 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.281 -5.397 -1.709 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.019 -5.484 -1.337 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.437 -5.880 -2.972 1.00 2.00 H new ATOM 490 N GLN A 31 -5.563 -3.242 -6.107 1.00 7.06 N ATOM 491 CA GLN A 31 -6.782 -3.299 -6.986 1.00 8.67 C ATOM 492 C GLN A 31 -6.928 -4.724 -7.638 1.00 10.90 C ATOM 493 O GLN A 31 -8.076 -5.226 -7.704 1.00 9.63 O ATOM 494 CB GLN A 31 -6.792 -2.230 -8.058 1.00 9.12 C ATOM 495 CG GLN A 31 -8.109 -2.189 -8.889 1.00 10.76 C ATOM 496 CD GLN A 31 -8.292 -0.921 -9.790 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.387 -0.121 -9.918 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.579 -0.577 -10.057 1.00 14.76 N ATOM 0 H GLN A 31 -4.863 -2.565 -6.412 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.637 -3.105 -6.339 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.637 -1.258 -7.590 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.952 -2.396 -8.733 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.146 -3.074 -9.524 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.954 -2.253 -8.203 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.325 -1.264 -9.943 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.800 0.368 -10.371 1.00 14.76 H new ATOM 507 N ASP A 32 -5.846 -5.412 -8.153 1.00 10.93 N ATOM 508 CA ASP A 32 -5.981 -6.787 -8.686 1.00 14.01 C ATOM 509 C ASP A 32 -6.196 -7.806 -7.518 1.00 14.04 C ATOM 510 O ASP A 32 -6.907 -8.838 -7.595 1.00 13.39 O ATOM 511 CB ASP A 32 -4.660 -7.246 -9.380 1.00 18.01 C ATOM 512 CG ASP A 32 -4.347 -6.350 -10.562 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.151 -6.098 -11.499 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.202 -5.907 -10.476 1.00 25.17 O ATOM 0 H ASP A 32 -4.901 -5.032 -8.202 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.821 -6.770 -9.381 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.837 -7.218 -8.666 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.757 -8.279 -9.714 1.00 18.01 H new ATOM 519 N LYS A 33 -5.523 -7.568 -6.356 1.00 14.22 N ATOM 520 CA LYS A 33 -5.550 -8.581 -5.347 1.00 14.00 C ATOM 521 C LYS A 33 -6.839 -8.559 -4.519 1.00 12.37 C ATOM 522 O LYS A 33 -7.497 -9.598 -4.387 1.00 12.17 O ATOM 523 CB LYS A 33 -4.369 -8.309 -4.397 1.00 18.62 C ATOM 524 CG LYS A 33 -3.000 -8.556 -5.007 1.00 24.00 C ATOM 525 CD LYS A 33 -2.695 -10.005 -5.226 1.00 27.61 C ATOM 526 CE LYS A 33 -1.390 -10.373 -5.942 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.242 -11.774 -5.965 1.00 30.06 N ATOM 0 H LYS A 33 -4.994 -6.725 -6.133 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.490 -9.554 -5.836 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.421 -7.274 -4.060 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.478 -8.938 -3.513 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.936 -8.032 -5.960 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.238 -8.127 -4.356 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.689 -10.494 -4.252 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.519 -10.436 -5.795 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.399 -9.981 -6.959 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.542 -9.916 -5.432 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.356 -12.022 -6.451 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.215 -12.136 -4.991 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -2.045 -12.200 -6.471 1.00 30.06 H new ATOM 541 N GLU A 34 -7.324 -7.370 -4.053 1.00 10.11 N ATOM 542 CA GLU A 34 -8.517 -7.313 -3.225 1.00 10.07 C ATOM 543 C GLU A 34 -9.660 -6.552 -3.891 1.00 9.32 C ATOM 544 O GLU A 34 -10.720 -6.323 -3.307 1.00 11.61 O ATOM 545 CB GLU A 34 -8.235 -6.497 -1.923 1.00 14.77 C ATOM 546 CG GLU A 34 -7.259 -7.278 -0.954 1.00 18.75 C ATOM 547 CD GLU A 34 -7.909 -8.481 -0.351 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.535 -8.446 0.732 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.706 -9.574 -0.913 1.00 25.19 O ATOM 0 H GLU A 34 -6.898 -6.463 -4.246 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.785 -8.354 -3.042 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.798 -5.533 -2.183 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.174 -6.293 -1.409 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.370 -7.585 -1.506 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.926 -6.610 -0.160 1.00 18.75 H new ATOM 556 N GLY A 35 -9.421 -6.126 -5.153 1.00 7.22 N ATOM 557 CA GLY A 35 -10.504 -5.507 -5.895 1.00 6.29 C ATOM 558 C GLY A 35 -10.799 -4.095 -5.501 1.00 6.93 C ATOM 559 O GLY A 35 -11.797 -3.510 -5.998 1.00 7.41 O ATOM 0 H GLY A 35 -8.530 -6.200 -5.645 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.260 -5.531 -6.957 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.406 -6.104 -5.762 1.00 6.29 H new ATOM 563 N ILE A 36 -10.006 -3.473 -4.617 1.00 5.86 N ATOM 564 CA ILE A 36 -10.421 -2.152 -4.099 1.00 6.07 C ATOM 565 C ILE A 36 -9.915 -0.950 -4.918 1.00 6.36 C ATOM 566 O ILE A 36 -8.675 -0.866 -5.066 1.00 6.18 O ATOM 567 CB ILE A 36 -9.887 -1.992 -2.639 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.263 -3.221 -1.771 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.431 -0.701 -1.973 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.785 -3.215 -0.316 1.00 9.49 C ATOM 0 H ILE A 36 -9.122 -3.833 -4.259 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.509 -2.140 -4.159 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.801 -1.919 -2.703 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.349 -3.317 -1.771 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.865 -4.113 -2.255 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.039 -0.622 -0.959 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.117 0.167 -2.552 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.520 -0.740 -1.939 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.114 -4.129 0.179 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.697 -3.160 -0.291 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.204 -2.352 0.201 1.00 9.49 H new ATOM 582 N PRO A 37 -10.663 -0.067 -5.515 1.00 8.65 N ATOM 583 CA PRO A 37 -10.115 1.106 -6.256 1.00 9.18 C ATOM 584 C PRO A 37 -8.977 1.861 -5.558 1.00 9.85 C ATOM 585 O PRO A 37 -9.163 2.216 -4.386 1.00 8.51 O ATOM 586 CB PRO A 37 -11.298 2.016 -6.487 1.00 11.42 C ATOM 587 CG PRO A 37 -12.505 1.052 -6.508 1.00 9.27 C ATOM 588 CD PRO A 37 -12.074 -0.110 -5.607 1.00 8.33 C ATOM 0 HA PRO A 37 -9.646 0.752 -7.174 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.393 2.758 -5.694 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.206 2.562 -7.426 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.407 1.535 -6.131 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.725 0.711 -7.520 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.527 -0.020 -4.620 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.404 -1.062 -6.023 1.00 8.33 H new ATOM 596 N PRO A 38 -7.825 2.177 -6.114 1.00 8.71 N ATOM 597 CA PRO A 38 -6.821 2.969 -5.481 1.00 9.08 C ATOM 598 C PRO A 38 -7.197 4.205 -4.663 1.00 9.28 C ATOM 599 O PRO A 38 -6.478 4.540 -3.729 1.00 6.50 O ATOM 600 CB PRO A 38 -5.707 3.169 -6.573 1.00 10.31 C ATOM 601 CG PRO A 38 -5.842 1.920 -7.435 1.00 10.81 C ATOM 602 CD PRO A 38 -7.378 1.746 -7.443 1.00 12.00 C ATOM 0 HA PRO A 38 -6.472 2.418 -4.608 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.868 4.078 -7.152 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.715 3.247 -6.128 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.436 2.062 -8.437 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.330 1.061 -7.002 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.838 2.348 -8.227 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.655 0.709 -7.634 1.00 12.00 H new ATOM 610 N ASP A 39 -8.303 5.042 -4.975 1.00 11.20 N ATOM 611 CA ASP A 39 -8.728 6.189 -4.156 1.00 14.96 C ATOM 612 C ASP A 39 -9.531 5.764 -2.904 1.00 13.99 C ATOM 613 O ASP A 39 -9.634 6.387 -1.890 1.00 13.75 O ATOM 614 CB ASP A 39 -9.496 7.150 -4.994 1.00 24.16 C ATOM 615 CG ASP A 39 -9.359 8.584 -4.506 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.220 9.113 -4.662 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.291 9.235 -3.977 1.00 35.55 O ATOM 0 H ASP A 39 -8.885 4.900 -5.801 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.830 6.681 -3.783 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.150 7.086 -6.026 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.549 6.868 -4.993 1.00 24.16 H new ATOM 622 N GLN A 40 -10.192 4.627 -3.013 1.00 11.60 N ATOM 623 CA GLN A 40 -10.991 4.060 -1.983 1.00 10.76 C ATOM 624 C GLN A 40 -10.078 3.555 -0.935 1.00 8.01 C ATOM 625 O GLN A 40 -10.366 3.553 0.235 1.00 8.96 O ATOM 626 CB GLN A 40 -11.960 3.001 -2.659 1.00 11.14 C ATOM 627 CG GLN A 40 -13.020 2.453 -1.735 1.00 14.85 C ATOM 628 CD GLN A 40 -13.832 1.307 -2.438 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.819 0.172 -1.998 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.726 1.704 -3.404 1.00 18.16 N ATOM 0 H GLN A 40 -10.176 4.063 -3.863 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.648 4.765 -1.473 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.447 3.466 -3.516 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.364 2.172 -3.042 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.555 2.071 -0.826 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.697 3.253 -1.435 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.710 2.663 -3.751 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.406 1.039 -3.774 1.00 18.16 H new ATOM 639 N GLN A 41 -9.040 2.883 -1.498 1.00 6.52 N ATOM 640 CA GLN A 41 -7.932 2.365 -0.720 1.00 3.87 C ATOM 641 C GLN A 41 -7.287 3.410 0.192 1.00 4.79 C ATOM 642 O GLN A 41 -7.273 4.616 -0.047 1.00 6.34 O ATOM 643 CB GLN A 41 -6.813 1.735 -1.600 1.00 4.20 C ATOM 644 CG GLN A 41 -7.184 0.492 -2.433 1.00 3.20 C ATOM 645 CD GLN A 41 -5.965 -0.078 -3.132 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.869 -0.181 -2.617 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.097 -0.323 -4.454 1.00 7.13 N ATOM 0 H GLN A 41 -8.967 2.697 -2.498 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.390 1.591 -0.104 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.449 2.502 -2.283 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.981 1.468 -0.948 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.624 -0.266 -1.785 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.940 0.757 -3.172 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.011 -0.240 -4.899 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.283 -0.591 -5.007 1.00 7.13 H new ATOM 656 N ARG A 42 -6.638 2.969 1.249 1.00 5.73 N ATOM 657 CA ARG A 42 -5.714 3.804 2.067 1.00 6.97 C ATOM 658 C ARG A 42 -4.541 2.830 2.458 1.00 7.15 C ATOM 659 O ARG A 42 -4.830 1.709 2.923 1.00 7.33 O ATOM 660 CB ARG A 42 -6.382 4.360 3.351 1.00 13.23 C ATOM 661 CG ARG A 42 -7.292 5.574 3.142 1.00 21.27 C ATOM 662 CD ARG A 42 -7.662 6.151 4.408 1.00 26.14 C ATOM 663 NE ARG A 42 -8.217 7.473 4.125 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.888 8.267 4.956 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.600 7.835 5.994 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.028 9.577 4.712 1.00 36.39 N ATOM 0 H ARG A 42 -6.723 2.011 1.588 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.388 4.679 1.505 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.967 3.563 3.811 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.599 4.631 4.060 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.780 6.319 2.532 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.187 5.275 2.596 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.395 5.526 4.918 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.796 6.228 5.065 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.073 7.829 3.180 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.656 6.836 6.194 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.090 8.503 6.590 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.616 9.987 3.874 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.547 10.165 5.364 1.00 36.39 H new ATOM 680 N LEU A 43 -3.249 3.309 2.360 1.00 4.65 N ATOM 681 CA LEU A 43 -2.116 2.536 2.760 1.00 3.51 C ATOM 682 C LEU A 43 -1.308 3.250 3.817 1.00 5.56 C ATOM 683 O LEU A 43 -1.087 4.458 3.752 1.00 4.19 O ATOM 684 CB LEU A 43 -1.199 2.169 1.556 1.00 3.74 C ATOM 685 CG LEU A 43 -1.656 1.057 0.635 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.686 0.919 -0.569 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.898 -0.258 1.351 1.00 6.41 C ATOM 0 H LEU A 43 -3.016 4.235 2.001 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.510 1.610 3.180 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.061 3.067 0.954 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.220 1.896 1.951 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.634 1.340 0.247 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.028 0.116 -1.222 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.663 1.855 -1.127 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.315 0.689 -0.205 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.223 -1.010 0.632 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.975 -0.588 1.828 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.670 -0.123 2.108 1.00 6.41 H new ATOM 699 N ILE A 44 -0.979 2.513 4.887 1.00 4.58 N ATOM 700 CA ILE A 44 -0.408 3.010 6.134 1.00 5.55 C ATOM 701 C ILE A 44 0.869 2.128 6.366 1.00 5.46 C ATOM 702 O ILE A 44 0.842 0.901 6.230 1.00 6.04 O ATOM 703 CB ILE A 44 -1.426 2.819 7.286 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.848 3.280 6.921 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.814 3.609 8.499 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.893 3.366 8.080 1.00 13.90 C ATOM 0 H ILE A 44 -1.113 1.502 4.901 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.165 4.072 6.096 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.565 1.765 7.524 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.775 4.264 6.459 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.239 2.600 6.164 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.477 3.524 9.360 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.162 3.192 8.749 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.702 4.659 8.230 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.850 3.703 7.683 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.015 2.382 8.534 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.544 4.072 8.833 1.00 13.90 H new ATOM 718 N PHE A 45 2.040 2.701 6.684 1.00 6.75 N ATOM 719 CA PHE A 45 3.244 2.071 7.130 1.00 4.70 C ATOM 720 C PHE A 45 3.690 2.693 8.445 1.00 6.34 C ATOM 721 O PHE A 45 4.049 3.888 8.510 1.00 5.45 O ATOM 722 CB PHE A 45 4.364 2.311 6.119 1.00 5.51 C ATOM 723 CG PHE A 45 5.728 1.685 6.442 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.798 0.290 6.797 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.854 2.423 6.719 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.054 -0.269 7.139 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.087 1.890 7.066 1.00 6.64 C ATOM 728 CZ PHE A 45 8.174 0.500 7.231 1.00 6.84 C ATOM 0 H PHE A 45 2.154 3.713 6.622 1.00 6.75 H new ATOM 0 HA PHE A 45 3.049 1.005 7.246 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.036 1.932 5.151 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.500 3.387 6.011 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.907 -0.320 6.802 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.773 3.498 6.662 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.125 -1.329 7.331 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.950 2.524 7.204 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.130 0.039 7.431 1.00 6.84 H new ATOM 738 N ALA A 46 3.690 1.931 9.526 1.00 6.53 N ATOM 739 CA ALA A 46 4.025 2.419 10.871 1.00 7.15 C ATOM 740 C ALA A 46 3.271 3.655 11.315 1.00 9.00 C ATOM 741 O ALA A 46 3.940 4.614 11.745 1.00 11.15 O ATOM 742 CB ALA A 46 5.501 2.523 11.163 1.00 8.99 C ATOM 0 H ALA A 46 3.455 0.939 9.503 1.00 6.53 H new ATOM 0 HA ALA A 46 3.655 1.609 11.499 1.00 7.15 H new ATOM 0 HB1 ALA A 46 5.646 2.892 12.178 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.962 1.540 11.065 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.964 3.213 10.457 1.00 8.99 H new ATOM 748 N GLY A 47 1.888 3.728 11.174 1.00 9.35 N ATOM 749 CA GLY A 47 0.958 4.814 11.504 1.00 11.68 C ATOM 750 C GLY A 47 0.871 5.926 10.496 1.00 11.14 C ATOM 751 O GLY A 47 -0.054 6.772 10.516 1.00 13.93 O ATOM 0 H GLY A 47 1.380 2.933 10.786 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.037 4.388 11.635 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.251 5.240 12.463 1.00 11.68 H new ATOM 755 N LYS A 48 1.888 5.983 9.570 1.00 10.47 N ATOM 756 CA LYS A 48 2.137 7.084 8.652 1.00 8.82 C ATOM 757 C LYS A 48 1.419 6.682 7.331 1.00 7.68 C ATOM 758 O LYS A 48 1.615 5.600 6.786 1.00 6.47 O ATOM 759 CB LYS A 48 3.654 7.434 8.462 1.00 9.74 C ATOM 760 CG LYS A 48 3.808 8.810 7.772 1.00 14.14 C ATOM 761 CD LYS A 48 3.493 10.123 8.582 1.00 16.32 C ATOM 762 CE LYS A 48 3.816 11.397 7.831 1.00 20.04 C ATOM 763 NZ LYS A 48 3.343 12.586 8.687 1.00 23.92 N ATOM 0 H LYS A 48 2.562 5.225 9.462 1.00 10.47 H new ATOM 0 HA LYS A 48 1.742 8.018 9.052 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.155 7.448 9.430 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.139 6.663 7.863 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.836 8.884 7.417 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.166 8.807 6.891 1.00 14.14 H new ATOM 0 HD2 LYS A 48 2.437 10.128 8.850 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.058 10.108 9.514 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.887 11.466 7.641 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.319 11.404 6.861 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 3.554 13.476 8.192 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 2.318 12.513 8.846 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 3.837 12.573 9.602 1.00 23.92 H new ATOM 777 N GLN A 49 0.604 7.597 6.851 1.00 8.89 N ATOM 778 CA GLN A 49 -0.135 7.593 5.596 1.00 7.18 C ATOM 779 C GLN A 49 0.753 7.555 4.379 1.00 8.23 C ATOM 780 O GLN A 49 1.800 8.212 4.372 1.00 9.70 O ATOM 781 CB GLN A 49 -1.046 8.840 5.560 1.00 11.67 C ATOM 782 CG GLN A 49 -2.117 9.108 6.667 1.00 15.82 C ATOM 783 CD GLN A 49 -1.507 9.536 8.093 1.00 20.21 C ATOM 784 OE1 GLN A 49 -0.323 9.744 8.246 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.402 9.704 9.112 1.00 20.67 N ATOM 0 H GLN A 49 0.421 8.450 7.380 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.726 6.678 5.560 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.390 9.710 5.539 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.575 8.817 4.608 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.789 9.894 6.322 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.719 8.209 6.798 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.393 9.522 8.955 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -2.079 10.012 10.029 1.00 20.67 H new ATOM 794 N LEU A 50 0.420 6.787 3.306 1.00 6.51 N ATOM 795 CA LEU A 50 1.212 6.717 2.077 1.00 7.41 C ATOM 796 C LEU A 50 0.437 7.228 0.841 1.00 8.27 C ATOM 797 O LEU A 50 -0.733 6.837 0.631 1.00 8.34 O ATOM 798 CB LEU A 50 1.649 5.332 1.763 1.00 7.13 C ATOM 799 CG LEU A 50 2.416 4.572 2.931 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.711 3.036 2.545 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.712 5.317 3.288 1.00 9.11 C ATOM 0 H LEU A 50 -0.414 6.200 3.284 1.00 6.51 H new ATOM 0 HA LEU A 50 2.074 7.355 2.274 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.771 4.747 1.488 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.298 5.364 0.888 1.00 7.13 H new ATOM 0 HG LEU A 50 1.771 4.561 3.810 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.236 2.549 3.367 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.769 2.520 2.360 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.328 2.999 1.647 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.228 4.787 4.089 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.357 5.366 2.411 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.472 6.328 3.618 1.00 9.11 H new ATOM 813 N GLU A 51 1.101 8.050 -0.004 1.00 9.43 N ATOM 814 CA GLU A 51 0.449 8.712 -1.124 1.00 11.90 C ATOM 815 C GLU A 51 1.043 8.355 -2.520 1.00 11.49 C ATOM 816 O GLU A 51 2.272 8.220 -2.582 1.00 9.88 O ATOM 817 CB GLU A 51 0.679 10.192 -1.092 1.00 16.56 C ATOM 818 CG GLU A 51 0.166 10.855 0.250 1.00 26.06 C ATOM 819 CD GLU A 51 -0.875 11.936 0.039 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.491 12.948 -0.567 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.987 11.813 0.577 1.00 32.13 O ATOM 0 H GLU A 51 2.095 8.262 0.082 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.587 8.392 -1.014 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.744 10.394 -1.210 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.172 10.654 -1.939 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.254 10.079 0.890 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.016 11.281 0.782 1.00 26.06 H new ATOM 828 N ASP A 52 0.220 8.262 -3.579 1.00 12.71 N ATOM 829 CA ASP A 52 0.456 7.693 -4.854 1.00 16.56 C ATOM 830 C ASP A 52 1.800 8.120 -5.435 1.00 15.83 C ATOM 831 O ASP A 52 2.590 7.258 -5.740 1.00 17.21 O ATOM 832 CB ASP A 52 -0.655 8.276 -5.749 1.00 21.05 C ATOM 833 CG ASP A 52 -1.996 7.751 -5.389 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.468 8.012 -4.220 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.620 7.058 -6.218 1.00 25.82 O ATOM 0 H ASP A 52 -0.727 8.636 -3.521 1.00 12.71 H new ATOM 0 HA ASP A 52 0.463 6.605 -4.791 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.657 9.363 -5.663 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.442 8.039 -6.791 1.00 21.05 H new ATOM 840 N GLY A 53 2.104 9.429 -5.622 1.00 15.00 N ATOM 841 CA GLY A 53 3.159 9.964 -6.468 1.00 11.77 C ATOM 842 C GLY A 53 4.525 9.805 -5.894 1.00 11.10 C ATOM 843 O GLY A 53 5.565 10.208 -6.451 1.00 11.25 O ATOM 0 H GLY A 53 1.580 10.167 -5.152 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.122 9.468 -7.438 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.969 11.023 -6.644 1.00 11.77 H new ATOM 847 N ARG A 54 4.621 9.184 -4.682 1.00 8.53 N ATOM 848 CA ARG A 54 5.884 9.023 -3.983 1.00 9.05 C ATOM 849 C ARG A 54 6.316 7.587 -4.013 1.00 8.96 C ATOM 850 O ARG A 54 5.485 6.687 -4.090 1.00 11.60 O ATOM 851 CB ARG A 54 5.724 9.374 -2.466 1.00 7.97 C ATOM 852 CG ARG A 54 5.555 10.867 -2.280 1.00 9.62 C ATOM 853 CD ARG A 54 6.022 11.372 -0.923 1.00 12.20 C ATOM 854 NE ARG A 54 5.947 12.897 -0.874 1.00 18.23 N ATOM 855 CZ ARG A 54 6.766 13.698 -1.582 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.902 13.343 -2.178 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.561 14.993 -1.615 1.00 23.38 N ATOM 0 H ARG A 54 3.820 8.793 -4.186 1.00 8.53 H new ATOM 0 HA ARG A 54 6.603 9.678 -4.475 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.861 8.851 -2.055 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.598 9.030 -1.913 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.110 11.386 -3.061 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.504 11.124 -2.411 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.402 10.945 -0.135 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.045 11.045 -0.737 1.00 12.20 H new ATOM 0 HE ARG A 54 5.243 13.329 -0.276 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.228 12.378 -2.122 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.447 14.036 -2.691 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.778 15.399 -1.103 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.185 15.595 -2.153 1.00 23.38 H new ATOM 871 N THR A 55 7.628 7.406 -3.925 1.00 9.05 N ATOM 872 CA THR A 55 8.400 6.129 -4.007 1.00 9.03 C ATOM 873 C THR A 55 8.537 5.383 -2.725 1.00 8.15 C ATOM 874 O THR A 55 8.354 5.957 -1.633 1.00 5.91 O ATOM 875 CB THR A 55 9.716 6.234 -4.708 1.00 11.15 C ATOM 876 OG1 THR A 55 10.603 7.095 -4.019 1.00 11.95 O ATOM 877 CG2 THR A 55 9.628 6.793 -6.163 1.00 11.71 C ATOM 0 H THR A 55 8.250 8.202 -3.783 1.00 9.05 H new ATOM 0 HA THR A 55 7.751 5.526 -4.642 1.00 9.03 H new ATOM 0 HB THR A 55 10.072 5.204 -4.735 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.450 6.630 -3.856 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.627 6.836 -6.597 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.998 6.140 -6.766 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.198 7.794 -6.143 1.00 11.71 H new ATOM 885 N LEU A 56 8.824 4.051 -2.738 1.00 6.91 N ATOM 886 CA LEU A 56 9.163 3.333 -1.540 1.00 8.29 C ATOM 887 C LEU A 56 10.459 3.771 -0.804 1.00 8.05 C ATOM 888 O LEU A 56 10.520 3.877 0.398 1.00 10.17 O ATOM 889 CB LEU A 56 9.223 1.792 -1.752 1.00 6.60 C ATOM 890 CG LEU A 56 7.920 0.931 -1.608 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.908 1.426 -2.710 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.289 -0.475 -1.758 1.00 8.64 C ATOM 0 H LEU A 56 8.819 3.478 -3.582 1.00 6.91 H new ATOM 0 HA LEU A 56 8.330 3.605 -0.892 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.618 1.617 -2.753 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.953 1.396 -1.047 1.00 6.60 H new ATOM 0 HG LEU A 56 7.440 1.039 -0.635 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.986 0.849 -2.642 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.688 2.482 -2.554 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.350 1.290 -3.697 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.399 -1.097 -1.662 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.736 -0.631 -2.740 1.00 8.64 H new ATOM 0 HD23 LEU A 56 9.007 -0.747 -0.985 1.00 8.64 H new ATOM 904 N SER A 57 11.467 4.061 -1.643 1.00 8.92 N ATOM 905 CA SER A 57 12.687 4.847 -1.294 1.00 9.00 C ATOM 906 C SER A 57 12.457 6.144 -0.653 1.00 9.44 C ATOM 907 O SER A 57 13.318 6.557 0.162 1.00 10.91 O ATOM 908 CB SER A 57 13.636 5.035 -2.499 1.00 10.32 C ATOM 909 OG SER A 57 12.971 5.645 -3.627 1.00 13.59 O ATOM 0 H SER A 57 11.466 3.751 -2.615 1.00 8.92 H new ATOM 0 HA SER A 57 13.159 4.218 -0.539 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.482 5.654 -2.200 1.00 10.32 H new ATOM 0 HB3 SER A 57 14.039 4.067 -2.797 1.00 10.32 H new ATOM 0 HG SER A 57 12.442 4.969 -4.099 1.00 13.59 H new ATOM 915 N ASP A 58 11.472 6.994 -1.016 1.00 9.11 N ATOM 916 CA ASP A 58 11.108 8.168 -0.247 1.00 7.91 C ATOM 917 C ASP A 58 10.540 7.909 1.121 1.00 9.12 C ATOM 918 O ASP A 58 10.854 8.637 2.041 1.00 8.61 O ATOM 919 CB ASP A 58 10.048 8.997 -1.142 1.00 8.41 C ATOM 920 CG ASP A 58 9.751 10.445 -0.705 1.00 11.50 C ATOM 921 OD1 ASP A 58 9.845 10.825 0.484 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.462 11.237 -1.636 1.00 11.70 O ATOM 0 H ASP A 58 10.913 6.869 -1.860 1.00 9.11 H new ATOM 0 HA ASP A 58 12.026 8.718 -0.042 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.415 9.020 -2.168 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.108 8.446 -1.152 1.00 8.41 H new ATOM 927 N TYR A 59 9.793 6.819 1.329 1.00 7.97 N ATOM 928 CA TYR A 59 9.191 6.426 2.635 1.00 8.45 C ATOM 929 C TYR A 59 10.045 5.570 3.557 1.00 10.98 C ATOM 930 O TYR A 59 9.675 5.408 4.720 1.00 12.95 O ATOM 931 CB TYR A 59 7.733 5.711 2.433 1.00 7.94 C ATOM 932 CG TYR A 59 6.675 6.716 2.007 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.191 7.656 2.938 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.119 6.794 0.701 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.161 8.565 2.724 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.039 7.619 0.464 1.00 6.52 C ATOM 937 CZ TYR A 59 4.583 8.555 1.452 1.00 6.76 C ATOM 938 OH TYR A 59 3.524 9.392 1.103 1.00 7.63 O ATOM 0 H TYR A 59 9.577 6.159 0.582 1.00 7.97 H new ATOM 0 HA TYR A 59 9.094 7.384 3.146 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.813 4.925 1.682 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.429 5.233 3.364 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.664 7.672 3.909 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.541 6.209 -0.103 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.827 9.241 3.497 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.526 7.559 -0.485 1.00 6.52 H new ATOM 0 HH TYR A 59 3.547 9.564 0.138 1.00 7.63 H new ATOM 948 N ASN A 60 11.197 5.036 3.024 1.00 12.38 N ATOM 949 CA ASN A 60 12.211 4.219 3.726 1.00 13.94 C ATOM 950 C ASN A 60 11.534 2.875 4.088 1.00 14.16 C ATOM 951 O ASN A 60 11.740 2.299 5.187 1.00 14.26 O ATOM 952 CB ASN A 60 12.829 4.887 5.033 1.00 19.23 C ATOM 953 CG ASN A 60 13.951 4.005 5.413 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.880 3.640 4.651 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.061 3.700 6.747 1.00 24.09 N ATOM 0 H ASN A 60 11.440 5.180 2.044 1.00 12.38 H new ATOM 0 HA ASN A 60 13.061 4.099 3.055 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.174 5.902 4.833 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.090 4.953 5.831 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.878 3.193 7.089 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.326 3.980 7.396 1.00 24.09 H new ATOM 962 N ILE A 61 10.780 2.349 3.105 1.00 11.08 N ATOM 963 CA ILE A 61 10.163 1.004 3.162 1.00 11.78 C ATOM 964 C ILE A 61 11.209 0.035 2.633 1.00 13.74 C ATOM 965 O ILE A 61 12.039 0.414 1.805 1.00 14.60 O ATOM 966 CB ILE A 61 8.860 0.957 2.306 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.773 1.763 3.069 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.307 -0.555 2.098 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.426 2.050 2.372 1.00 11.42 C ATOM 0 H ILE A 61 10.578 2.848 2.239 1.00 11.08 H new ATOM 0 HA ILE A 61 9.870 0.742 4.179 1.00 11.78 H new ATOM 0 HB ILE A 61 9.081 1.370 1.322 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.557 1.230 3.995 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.210 2.722 3.348 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.399 -0.531 1.496 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.064 -1.153 1.590 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.086 -0.999 3.069 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.784 2.621 3.042 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.602 2.624 1.462 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.939 1.108 2.119 1.00 11.42 H new ATOM 981 N GLN A 62 11.280 -1.201 3.214 1.00 13.97 N ATOM 982 CA GLN A 62 12.376 -2.128 3.112 1.00 15.52 C ATOM 983 C GLN A 62 11.841 -3.474 2.872 1.00 13.94 C ATOM 984 O GLN A 62 10.640 -3.727 3.114 1.00 12.15 O ATOM 985 CB GLN A 62 13.363 -2.114 4.364 1.00 19.53 C ATOM 986 CG GLN A 62 14.338 -0.918 4.314 1.00 26.38 C ATOM 987 CD GLN A 62 15.278 -1.006 5.494 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.476 -1.276 5.314 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.762 -0.812 6.711 1.00 32.71 N ATOM 0 H GLN A 62 10.520 -1.565 3.788 1.00 13.97 H new ATOM 0 HA GLN A 62 12.991 -1.808 2.271 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.781 -2.070 5.285 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.930 -3.044 4.390 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.901 -0.929 3.381 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.785 0.021 4.341 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.772 -0.592 6.816 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.358 -0.884 7.535 1.00 32.71 H new ATOM 998 N LYS A 63 12.712 -4.393 2.433 1.00 11.73 N ATOM 999 CA LYS A 63 12.330 -5.759 2.330 1.00 11.97 C ATOM 1000 C LYS A 63 11.598 -6.458 3.547 1.00 10.41 C ATOM 1001 O LYS A 63 12.087 -6.446 4.676 1.00 9.59 O ATOM 1002 CB LYS A 63 13.610 -6.604 2.035 1.00 13.73 C ATOM 1003 CG LYS A 63 14.659 -6.468 3.143 1.00 16.98 C ATOM 1004 CD LYS A 63 16.079 -6.708 2.614 1.00 20.19 C ATOM 1005 CE LYS A 63 16.479 -8.103 2.128 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.341 -9.088 3.228 1.00 25.97 N ATOM 0 H LYS A 63 13.672 -4.192 2.152 1.00 11.73 H new ATOM 0 HA LYS A 63 11.576 -5.732 1.544 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.334 -7.653 1.925 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.042 -6.287 1.086 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.598 -5.472 3.582 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.442 -7.181 3.939 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.240 -6.016 1.787 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.774 -6.427 3.405 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.852 -8.397 1.286 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.508 -8.090 1.769 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.615 -10.031 2.886 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.958 -8.814 4.019 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.353 -9.111 3.551 1.00 25.97 H new ATOM 1020 N GLU A 64 10.421 -7.044 3.308 1.00 10.04 N ATOM 1021 CA GLU A 64 9.581 -7.802 4.208 1.00 10.94 C ATOM 1022 C GLU A 64 8.906 -6.861 5.185 1.00 9.74 C ATOM 1023 O GLU A 64 8.423 -7.370 6.207 1.00 9.42 O ATOM 1024 CB GLU A 64 10.219 -8.969 4.929 1.00 18.31 C ATOM 1025 CG GLU A 64 10.568 -10.050 3.908 1.00 24.16 C ATOM 1026 CD GLU A 64 11.263 -11.216 4.538 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.744 -11.810 5.534 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.375 -11.553 4.031 1.00 32.61 O ATOM 0 H GLU A 64 10.000 -6.986 2.381 1.00 10.04 H new ATOM 0 HA GLU A 64 8.855 -8.289 3.558 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.117 -8.643 5.454 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.537 -9.366 5.681 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.657 -10.393 3.418 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.205 -9.624 3.133 1.00 24.16 H new ATOM 1035 N SER A 65 8.782 -5.573 4.882 1.00 6.85 N ATOM 1036 CA SER A 65 7.901 -4.674 5.574 1.00 6.90 C ATOM 1037 C SER A 65 6.396 -5.014 5.477 1.00 4.72 C ATOM 1038 O SER A 65 5.896 -5.447 4.481 1.00 3.91 O ATOM 1039 CB SER A 65 7.972 -3.198 4.976 1.00 7.28 C ATOM 1040 OG SER A 65 9.218 -2.490 5.138 1.00 10.56 O ATOM 0 H SER A 65 9.308 -5.127 4.130 1.00 6.85 H new ATOM 0 HA SER A 65 8.254 -4.763 6.601 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.748 -3.252 3.911 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.182 -2.606 5.438 1.00 7.28 H new ATOM 0 HG SER A 65 9.074 -1.697 5.696 1.00 10.56 H new ATOM 1046 N THR A 66 5.587 -4.649 6.548 1.00 4.48 N ATOM 1047 CA THR A 66 4.108 -4.800 6.478 1.00 3.80 C ATOM 1048 C THR A 66 3.499 -3.336 6.356 1.00 4.60 C ATOM 1049 O THR A 66 3.704 -2.486 7.247 1.00 5.33 O ATOM 1050 CB THR A 66 3.580 -5.342 7.775 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.161 -6.583 7.908 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.100 -5.572 7.785 1.00 3.40 C ATOM 0 H THR A 66 5.935 -4.266 7.427 1.00 4.48 H new ATOM 0 HA THR A 66 3.850 -5.458 5.648 1.00 3.80 H new ATOM 0 HB THR A 66 3.802 -4.623 8.563 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.859 -6.998 8.743 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.799 -5.964 8.757 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.584 -4.630 7.598 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.838 -6.290 7.008 1.00 3.40 H new ATOM 1060 N LEU A 67 2.818 -3.133 5.264 1.00 4.17 N ATOM 1061 CA LEU A 67 1.910 -2.063 5.052 1.00 3.85 C ATOM 1062 C LEU A 67 0.612 -2.533 5.619 1.00 3.80 C ATOM 1063 O LEU A 67 0.309 -3.750 5.680 1.00 5.54 O ATOM 1064 CB LEU A 67 1.689 -1.780 3.587 1.00 7.18 C ATOM 1065 CG LEU A 67 2.624 -0.748 2.985 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.108 -1.190 3.041 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.109 -0.608 1.594 1.00 11.66 C ATOM 0 H LEU A 67 2.893 -3.751 4.456 1.00 4.17 H new ATOM 0 HA LEU A 67 2.299 -1.153 5.508 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.796 -2.712 3.032 1.00 7.18 H new ATOM 0 HB3 LEU A 67 0.662 -1.442 3.449 1.00 7.18 H new ATOM 0 HG LEU A 67 2.629 0.197 3.528 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.735 -0.416 2.598 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.403 -1.345 4.079 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.232 -2.120 2.486 1.00 8.12 H new ATOM 0 HD21 LEU A 67 2.713 0.121 1.054 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.164 -1.571 1.087 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.073 -0.271 1.622 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.220 -1.544 6.035 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.564 -1.685 6.593 1.00 4.17 C ATOM 1081 C HIS A 68 -2.451 -1.113 5.556 1.00 5.32 C ATOM 1082 O HIS A 68 -2.198 -0.049 4.987 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.693 -1.062 7.995 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.472 -2.081 9.125 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.251 -2.735 9.343 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.290 -2.530 10.144 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.360 -3.513 10.412 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.582 -3.473 10.939 1.00 16.30 N ATOM 0 H HIS A 68 0.062 -0.565 5.980 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.839 -2.720 6.793 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.970 -0.253 8.096 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.683 -0.619 8.101 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.309 -2.214 10.311 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.448 -4.109 10.809 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.933 -4.002 11.737 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.566 -1.804 5.309 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.516 -1.547 4.274 1.00 3.97 C ATOM 1098 C LEU A 69 -5.876 -1.232 4.978 1.00 5.07 C ATOM 1099 O LEU A 69 -6.276 -1.894 5.940 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.625 -2.682 3.261 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.730 -2.611 2.182 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.530 -1.387 1.319 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.801 -3.876 1.309 1.00 9.96 C ATOM 0 H LEU A 69 -3.828 -2.609 5.877 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.191 -0.697 3.673 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.667 -2.760 2.748 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.765 -3.609 3.817 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.683 -2.542 2.706 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.312 -1.344 0.561 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.577 -0.492 1.940 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.556 -1.440 0.832 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.596 -3.765 0.571 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.849 -4.019 0.798 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.009 -4.741 1.938 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.432 -0.101 4.521 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.546 0.632 5.173 1.00 6.26 C ATOM 1117 C VAL A 70 -8.446 1.173 4.100 1.00 9.22 C ATOM 1118 O VAL A 70 -8.040 1.189 2.947 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.996 1.728 6.193 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.088 2.670 6.730 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.241 1.034 7.343 1.00 8.54 C ATOM 0 H VAL A 70 -6.115 0.349 3.662 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.144 -0.036 5.793 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.309 2.367 5.638 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.642 3.389 7.418 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.551 3.202 5.899 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.845 2.087 7.255 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.866 1.785 8.038 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.918 0.360 7.868 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.404 0.465 6.938 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.703 1.491 4.422 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.523 2.091 3.407 1.00 16.06 C ATOM 1133 C LEU A 71 -10.978 3.491 3.771 1.00 18.09 C ATOM 1134 O LEU A 71 -11.280 3.809 4.946 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.759 1.274 3.076 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.418 0.012 2.143 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.995 -1.159 3.071 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.643 -0.390 1.352 1.00 19.57 C ATOM 0 H LEU A 71 -10.143 1.347 5.331 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.872 2.130 2.534 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.221 0.927 4.000 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.489 1.909 2.574 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.619 0.261 1.445 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.756 -2.034 2.467 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.118 -0.867 3.649 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.813 -1.399 3.750 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -12.404 -1.246 0.722 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.447 -0.657 2.038 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -12.962 0.444 0.726 1.00 19.57 H new