USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 617 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 94 THR OG1 : rot 169:sc= -3.85! USER MOD Set 1.2: A 98 LYS NZ :NH3+ 163:sc= 0.389 (180deg=-0.0033) USER MOD Set 2.1: A 74 ASN :FLIP amide:sc= -0.234 F(o=-2.2!,f=-0.26) USER MOD Set 2.2: A 81 ASN : amide:sc= -0.0281 K(o=-0.26,f=-0.94) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN :FLIP amide:sc= -3.47! C(o=-5.2!,f=-3.5!) USER MOD Single : A 30 LYS NZ :NH3+ 162:sc= 1.11 (180deg=1.02) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 19:sc= 0.653 USER MOD Single : A 43 ASN : amide:sc= -1.7! C(o=-1.7!,f=-3.6!) USER MOD Single : A 44 LYS NZ :NH3+ -125:sc= -1.06 (180deg=-3.09!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.126 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HE2:sc= 0.327 K(o=0.33,f=-4.7!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 171:sc= -2.53 (180deg=-2.96) USER MOD Single : A 65 LYS NZ :NH3+ -155:sc= 1.21 (180deg=-0.0117) USER MOD Single : A 66 LYS NZ :NH3+ 171:sc=-0.00149 (180deg=-0.0723) USER MOD Single : A 73 MET CE :methyl -108:sc= -5.91! (180deg=-9.56!) USER MOD Single : A 76 TYR OH : rot -134:sc= 0.771 USER MOD Single : A 83 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 142:sc= -0.515 (180deg=-2.11!) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 ASN :FLIP amide:sc=-0.00799 F(o=-0.73,f=-0.008) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 25 16.558 -4.840 3.779 1.00 2.19 N ATOM 2 CA LEU A 25 16.172 -4.073 2.571 1.00 2.00 C ATOM 3 C LEU A 25 17.119 -2.899 2.359 1.00 2.03 C ATOM 4 O LEU A 25 17.463 -2.185 3.304 1.00 2.16 O ATOM 5 CB LEU A 25 14.734 -3.563 2.700 1.00 1.86 C ATOM 6 CG LEU A 25 13.661 -4.650 2.806 1.00 1.84 C ATOM 7 CD1 LEU A 25 12.295 -4.029 3.045 1.00 2.04 C ATOM 8 CD2 LEU A 25 13.645 -5.508 1.550 1.00 2.35 C ATOM 0 HA LEU A 25 16.237 -4.738 1.709 1.00 2.00 H new ATOM 0 HB2 LEU A 25 14.670 -2.925 3.582 1.00 1.86 H new ATOM 0 HB3 LEU A 25 14.509 -2.937 1.837 1.00 1.86 H new ATOM 0 HG LEU A 25 13.901 -5.289 3.656 1.00 1.84 H new ATOM 0 HD11 LEU A 25 11.545 -4.817 3.118 1.00 2.04 H new ATOM 0 HD12 LEU A 25 12.312 -3.458 3.973 1.00 2.04 H new ATOM 0 HD13 LEU A 25 12.046 -3.367 2.216 1.00 2.04 H new ATOM 0 HD21 LEU A 25 12.876 -6.275 1.643 1.00 2.35 H new ATOM 0 HD22 LEU A 25 13.430 -4.882 0.684 1.00 2.35 H new ATOM 0 HD23 LEU A 25 14.618 -5.983 1.421 1.00 2.35 H new ATOM 22 N SER A 26 17.539 -2.704 1.117 1.00 2.05 N ATOM 23 CA SER A 26 18.452 -1.623 0.773 1.00 2.13 C ATOM 24 C SER A 26 17.688 -0.311 0.589 1.00 1.83 C ATOM 25 O SER A 26 16.461 -0.287 0.631 1.00 1.63 O ATOM 26 CB SER A 26 19.211 -1.975 -0.507 1.00 2.37 C ATOM 27 OG SER A 26 19.852 -3.234 -0.396 1.00 2.73 O ATOM 0 H SER A 26 17.260 -3.284 0.326 1.00 2.05 H new ATOM 0 HA SER A 26 19.164 -1.493 1.588 1.00 2.13 H new ATOM 0 HB2 SER A 26 18.520 -1.989 -1.350 1.00 2.37 H new ATOM 0 HB3 SER A 26 19.953 -1.204 -0.716 1.00 2.37 H new ATOM 0 HG SER A 26 20.328 -3.433 -1.229 1.00 2.73 H new ATOM 33 N GLU A 27 18.410 0.777 0.364 1.00 1.84 N ATOM 34 CA GLU A 27 17.779 2.075 0.174 1.00 1.64 C ATOM 35 C GLU A 27 17.273 2.215 -1.252 1.00 1.38 C ATOM 36 O GLU A 27 16.288 2.901 -1.501 1.00 1.18 O ATOM 37 CB GLU A 27 18.754 3.200 0.501 1.00 1.82 C ATOM 38 CG GLU A 27 19.207 3.193 1.948 1.00 2.09 C ATOM 39 CD GLU A 27 18.079 3.431 2.920 1.00 2.19 C ATOM 40 OE1 GLU A 27 17.368 4.443 2.761 1.00 2.50 O ATOM 41 OE2 GLU A 27 17.895 2.609 3.839 1.00 2.66 O ATOM 0 H GLU A 27 19.428 0.787 0.309 1.00 1.84 H new ATOM 0 HA GLU A 27 16.930 2.145 0.854 1.00 1.64 H new ATOM 0 HB2 GLU A 27 19.626 3.116 -0.147 1.00 1.82 H new ATOM 0 HB3 GLU A 27 18.283 4.157 0.279 1.00 1.82 H new ATOM 0 HG2 GLU A 27 19.676 2.235 2.172 1.00 2.09 H new ATOM 0 HG3 GLU A 27 19.968 3.960 2.088 1.00 2.09 H new ATOM 48 N GLU A 28 17.943 1.548 -2.185 1.00 1.45 N ATOM 49 CA GLU A 28 17.500 1.522 -3.576 1.00 1.33 C ATOM 50 C GLU A 28 16.090 0.945 -3.674 1.00 1.15 C ATOM 51 O GLU A 28 15.269 1.407 -4.467 1.00 1.01 O ATOM 52 CB GLU A 28 18.466 0.695 -4.431 1.00 1.59 C ATOM 53 CG GLU A 28 18.722 -0.701 -3.886 1.00 1.83 C ATOM 54 CD GLU A 28 19.511 -1.568 -4.844 1.00 2.29 C ATOM 55 OE1 GLU A 28 20.712 -1.293 -5.053 1.00 2.57 O ATOM 56 OE2 GLU A 28 18.938 -2.532 -5.388 1.00 2.53 O ATOM 0 H GLU A 28 18.795 1.018 -2.004 1.00 1.45 H new ATOM 0 HA GLU A 28 17.488 2.545 -3.952 1.00 1.33 H new ATOM 0 HB2 GLU A 28 18.064 0.613 -5.441 1.00 1.59 H new ATOM 0 HB3 GLU A 28 19.415 1.225 -4.507 1.00 1.59 H new ATOM 0 HG2 GLU A 28 19.263 -0.625 -2.943 1.00 1.83 H new ATOM 0 HG3 GLU A 28 17.768 -1.182 -3.669 1.00 1.83 H new ATOM 63 N GLN A 29 15.811 -0.047 -2.834 1.00 1.23 N ATOM 64 CA GLN A 29 14.511 -0.685 -2.794 1.00 1.11 C ATOM 65 C GLN A 29 13.497 0.293 -2.212 1.00 0.88 C ATOM 66 O GLN A 29 12.321 0.286 -2.559 1.00 0.73 O ATOM 67 CB GLN A 29 14.614 -1.978 -1.959 1.00 1.29 C ATOM 68 CG GLN A 29 14.255 -1.850 -0.489 1.00 1.88 C ATOM 69 CD GLN A 29 12.768 -1.963 -0.218 1.00 2.64 C ATOM 70 OE1 GLN A 29 12.315 -1.329 0.850 1.00 3.15 O flip ATOM 71 NE2 GLN A 29 12.037 -2.623 -0.954 1.00 3.30 N flip ATOM 0 H GLN A 29 16.482 -0.426 -2.166 1.00 1.23 H new ATOM 0 HA GLN A 29 14.177 -0.958 -3.795 1.00 1.11 H new ATOM 0 HB2 GLN A 29 13.964 -2.730 -2.407 1.00 1.29 H new ATOM 0 HB3 GLN A 29 15.634 -2.354 -2.032 1.00 1.29 H new ATOM 0 HG2 GLN A 29 14.779 -2.623 0.073 1.00 1.88 H new ATOM 0 HG3 GLN A 29 14.612 -0.889 -0.118 1.00 1.88 H new ATOM 0 HE21 GLN A 29 12.427 -3.097 -1.769 1.00 3.30 H new ATOM 0 HE22 GLN A 29 11.040 -2.697 -0.750 1.00 3.30 H new ATOM 80 N LYS A 30 13.998 1.167 -1.353 1.00 0.95 N ATOM 81 CA LYS A 30 13.178 2.134 -0.655 1.00 0.92 C ATOM 82 C LYS A 30 12.840 3.316 -1.533 1.00 0.75 C ATOM 83 O LYS A 30 11.733 3.845 -1.467 1.00 0.72 O ATOM 84 CB LYS A 30 13.898 2.590 0.606 1.00 1.20 C ATOM 85 CG LYS A 30 13.680 1.627 1.741 1.00 1.50 C ATOM 86 CD LYS A 30 14.863 1.521 2.673 1.00 1.83 C ATOM 87 CE LYS A 30 14.644 2.369 3.918 1.00 1.97 C ATOM 88 NZ LYS A 30 15.654 2.096 4.969 1.00 2.57 N ATOM 0 H LYS A 30 14.990 1.222 -1.122 1.00 0.95 H new ATOM 0 HA LYS A 30 12.236 1.656 -0.384 1.00 0.92 H new ATOM 0 HB2 LYS A 30 14.965 2.682 0.404 1.00 1.20 H new ATOM 0 HB3 LYS A 30 13.542 3.579 0.893 1.00 1.20 H new ATOM 0 HG2 LYS A 30 12.805 1.940 2.311 1.00 1.50 H new ATOM 0 HG3 LYS A 30 13.458 0.641 1.333 1.00 1.50 H new ATOM 0 HD2 LYS A 30 15.016 0.480 2.958 1.00 1.83 H new ATOM 0 HD3 LYS A 30 15.767 1.847 2.159 1.00 1.83 H new ATOM 0 HE2 LYS A 30 14.681 3.424 3.647 1.00 1.97 H new ATOM 0 HE3 LYS A 30 13.648 2.176 4.316 1.00 1.97 H new ATOM 0 HZ1 LYS A 30 15.664 2.879 5.653 1.00 2.57 H new ATOM 0 HZ2 LYS A 30 15.414 1.211 5.460 1.00 2.57 H new ATOM 0 HZ3 LYS A 30 16.594 2.006 4.532 1.00 2.57 H new ATOM 102 N GLN A 31 13.787 3.722 -2.362 1.00 0.77 N ATOM 103 CA GLN A 31 13.573 4.851 -3.246 1.00 0.75 C ATOM 104 C GLN A 31 12.421 4.555 -4.201 1.00 0.64 C ATOM 105 O GLN A 31 11.589 5.419 -4.475 1.00 0.75 O ATOM 106 CB GLN A 31 14.853 5.176 -4.019 1.00 0.87 C ATOM 107 CG GLN A 31 16.034 5.496 -3.117 1.00 1.12 C ATOM 108 CD GLN A 31 17.242 6.007 -3.875 1.00 1.93 C ATOM 109 OE1 GLN A 31 17.461 5.662 -5.038 1.00 2.61 O ATOM 110 NE2 GLN A 31 18.040 6.832 -3.214 1.00 2.55 N ATOM 0 H GLN A 31 14.707 3.288 -2.440 1.00 0.77 H new ATOM 0 HA GLN A 31 13.310 5.723 -2.648 1.00 0.75 H new ATOM 0 HB2 GLN A 31 15.110 4.329 -4.656 1.00 0.87 H new ATOM 0 HB3 GLN A 31 14.666 6.025 -4.677 1.00 0.87 H new ATOM 0 HG2 GLN A 31 15.731 6.243 -2.383 1.00 1.12 H new ATOM 0 HG3 GLN A 31 16.313 4.600 -2.563 1.00 1.12 H new ATOM 0 HE21 GLN A 31 17.821 7.092 -2.252 1.00 2.55 H new ATOM 0 HE22 GLN A 31 18.873 7.208 -3.667 1.00 2.55 H new ATOM 119 N GLU A 32 12.373 3.314 -4.672 1.00 0.58 N ATOM 120 CA GLU A 32 11.263 2.828 -5.483 1.00 0.62 C ATOM 121 C GLU A 32 9.934 2.992 -4.749 1.00 0.56 C ATOM 122 O GLU A 32 8.921 3.359 -5.343 1.00 0.62 O ATOM 123 CB GLU A 32 11.478 1.352 -5.820 1.00 0.77 C ATOM 124 CG GLU A 32 12.196 1.112 -7.136 1.00 1.09 C ATOM 125 CD GLU A 32 11.329 1.455 -8.327 1.00 1.90 C ATOM 126 OE1 GLU A 32 10.269 0.818 -8.503 1.00 2.03 O ATOM 127 OE2 GLU A 32 11.707 2.359 -9.099 1.00 2.77 O ATOM 0 H GLU A 32 13.100 2.619 -4.503 1.00 0.58 H new ATOM 0 HA GLU A 32 11.228 3.417 -6.400 1.00 0.62 H new ATOM 0 HB2 GLU A 32 12.050 0.887 -5.017 1.00 0.77 H new ATOM 0 HB3 GLU A 32 10.509 0.853 -5.851 1.00 0.77 H new ATOM 0 HG2 GLU A 32 13.106 1.711 -7.166 1.00 1.09 H new ATOM 0 HG3 GLU A 32 12.499 0.067 -7.198 1.00 1.09 H new ATOM 134 N ILE A 33 9.953 2.730 -3.450 1.00 0.51 N ATOM 135 CA ILE A 33 8.740 2.751 -2.652 1.00 0.51 C ATOM 136 C ILE A 33 8.230 4.175 -2.431 1.00 0.50 C ATOM 137 O ILE A 33 7.028 4.404 -2.487 1.00 0.54 O ATOM 138 CB ILE A 33 8.948 2.026 -1.307 1.00 0.53 C ATOM 139 CG1 ILE A 33 9.417 0.595 -1.567 1.00 0.59 C ATOM 140 CG2 ILE A 33 7.664 2.015 -0.494 1.00 0.55 C ATOM 141 CD1 ILE A 33 9.539 -0.248 -0.321 1.00 0.68 C ATOM 0 H ILE A 33 10.798 2.500 -2.927 1.00 0.51 H new ATOM 0 HA ILE A 33 7.975 2.214 -3.213 1.00 0.51 H new ATOM 0 HB ILE A 33 9.707 2.560 -0.735 1.00 0.53 H new ATOM 0 HG12 ILE A 33 8.719 0.114 -2.252 1.00 0.59 H new ATOM 0 HG13 ILE A 33 10.384 0.626 -2.068 1.00 0.59 H new ATOM 0 HG21 ILE A 33 7.836 1.498 0.450 1.00 0.55 H new ATOM 0 HG22 ILE A 33 7.351 3.040 -0.295 1.00 0.55 H new ATOM 0 HG23 ILE A 33 6.884 1.499 -1.053 1.00 0.55 H new ATOM 0 HD11 ILE A 33 9.877 -1.249 -0.590 1.00 0.68 H new ATOM 0 HD12 ILE A 33 10.260 0.208 0.358 1.00 0.68 H new ATOM 0 HD13 ILE A 33 8.569 -0.313 0.171 1.00 0.68 H new ATOM 153 N LYS A 34 9.132 5.139 -2.206 1.00 0.53 N ATOM 154 CA LYS A 34 8.713 6.549 -2.070 1.00 0.60 C ATOM 155 C LYS A 34 8.085 6.991 -3.371 1.00 0.54 C ATOM 156 O LYS A 34 7.033 7.628 -3.409 1.00 0.59 O ATOM 157 CB LYS A 34 9.883 7.507 -1.808 1.00 0.76 C ATOM 158 CG LYS A 34 11.048 6.931 -1.039 1.00 1.13 C ATOM 159 CD LYS A 34 10.679 6.621 0.388 1.00 1.13 C ATOM 160 CE LYS A 34 11.686 5.657 0.971 1.00 1.48 C ATOM 161 NZ LYS A 34 12.964 6.335 1.309 1.00 1.85 N ATOM 0 H LYS A 34 10.135 4.980 -2.115 1.00 0.53 H new ATOM 0 HA LYS A 34 8.030 6.590 -1.222 1.00 0.60 H new ATOM 0 HB2 LYS A 34 10.251 7.872 -2.767 1.00 0.76 H new ATOM 0 HB3 LYS A 34 9.504 8.371 -1.262 1.00 0.76 H new ATOM 0 HG2 LYS A 34 11.394 6.022 -1.531 1.00 1.13 H new ATOM 0 HG3 LYS A 34 11.878 7.637 -1.054 1.00 1.13 H new ATOM 0 HD2 LYS A 34 10.655 7.538 0.976 1.00 1.13 H new ATOM 0 HD3 LYS A 34 9.679 6.189 0.431 1.00 1.13 H new ATOM 0 HE2 LYS A 34 11.271 5.195 1.867 1.00 1.48 H new ATOM 0 HE3 LYS A 34 11.877 4.855 0.258 1.00 1.48 H new ATOM 0 HZ1 LYS A 34 13.630 5.642 1.706 1.00 1.85 H new ATOM 0 HZ2 LYS A 34 13.372 6.754 0.449 1.00 1.85 H new ATOM 0 HZ3 LYS A 34 12.785 7.084 2.008 1.00 1.85 H new ATOM 175 N GLU A 35 8.788 6.648 -4.433 1.00 0.52 N ATOM 176 CA GLU A 35 8.399 6.971 -5.787 1.00 0.58 C ATOM 177 C GLU A 35 7.005 6.437 -6.107 1.00 0.53 C ATOM 178 O GLU A 35 6.126 7.184 -6.545 1.00 0.58 O ATOM 179 CB GLU A 35 9.444 6.374 -6.716 1.00 0.72 C ATOM 180 CG GLU A 35 10.329 7.412 -7.389 1.00 1.17 C ATOM 181 CD GLU A 35 9.554 8.327 -8.315 1.00 1.51 C ATOM 182 OE1 GLU A 35 8.959 9.312 -7.828 1.00 1.97 O ATOM 183 OE2 GLU A 35 9.544 8.068 -9.537 1.00 2.02 O ATOM 0 H GLU A 35 9.663 6.127 -4.375 1.00 0.52 H new ATOM 0 HA GLU A 35 8.350 8.052 -5.917 1.00 0.58 H new ATOM 0 HB2 GLU A 35 10.072 5.687 -6.148 1.00 0.72 H new ATOM 0 HB3 GLU A 35 8.941 5.786 -7.484 1.00 0.72 H new ATOM 0 HG2 GLU A 35 10.826 8.010 -6.625 1.00 1.17 H new ATOM 0 HG3 GLU A 35 11.110 6.905 -7.955 1.00 1.17 H new ATOM 190 N ALA A 36 6.804 5.145 -5.871 1.00 0.47 N ATOM 191 CA ALA A 36 5.510 4.514 -6.090 1.00 0.45 C ATOM 192 C ALA A 36 4.457 5.077 -5.141 1.00 0.39 C ATOM 193 O ALA A 36 3.298 5.237 -5.512 1.00 0.40 O ATOM 194 CB ALA A 36 5.626 3.005 -5.925 1.00 0.52 C ATOM 0 H ALA A 36 7.526 4.512 -5.526 1.00 0.47 H new ATOM 0 HA ALA A 36 5.192 4.732 -7.110 1.00 0.45 H new ATOM 0 HB1 ALA A 36 4.652 2.545 -6.091 1.00 0.52 H new ATOM 0 HB2 ALA A 36 6.341 2.614 -6.649 1.00 0.52 H new ATOM 0 HB3 ALA A 36 5.969 2.775 -4.916 1.00 0.52 H new ATOM 200 N PHE A 37 4.880 5.390 -3.926 1.00 0.38 N ATOM 201 CA PHE A 37 4.009 5.937 -2.897 1.00 0.36 C ATOM 202 C PHE A 37 3.285 7.190 -3.391 1.00 0.37 C ATOM 203 O PHE A 37 2.059 7.243 -3.384 1.00 0.42 O ATOM 204 CB PHE A 37 4.861 6.240 -1.668 1.00 0.37 C ATOM 205 CG PHE A 37 4.114 6.750 -0.485 1.00 0.39 C ATOM 206 CD1 PHE A 37 2.973 6.114 -0.034 1.00 0.44 C ATOM 207 CD2 PHE A 37 4.582 7.853 0.198 1.00 0.52 C ATOM 208 CE1 PHE A 37 2.308 6.576 1.082 1.00 0.52 C ATOM 209 CE2 PHE A 37 3.925 8.322 1.308 1.00 0.61 C ATOM 210 CZ PHE A 37 2.786 7.683 1.756 1.00 0.58 C ATOM 0 H PHE A 37 5.847 5.270 -3.624 1.00 0.38 H new ATOM 0 HA PHE A 37 3.236 5.211 -2.643 1.00 0.36 H new ATOM 0 HB2 PHE A 37 5.389 5.331 -1.379 1.00 0.37 H new ATOM 0 HB3 PHE A 37 5.618 6.974 -1.943 1.00 0.37 H new ATOM 0 HD1 PHE A 37 2.599 5.248 -0.560 1.00 0.44 H new ATOM 0 HD2 PHE A 37 5.476 8.353 -0.145 1.00 0.52 H new ATOM 0 HE1 PHE A 37 1.416 6.074 1.428 1.00 0.52 H new ATOM 0 HE2 PHE A 37 4.299 9.190 1.831 1.00 0.61 H new ATOM 0 HZ PHE A 37 2.270 8.048 2.632 1.00 0.58 H new ATOM 220 N ASP A 38 4.047 8.181 -3.843 1.00 0.39 N ATOM 221 CA ASP A 38 3.466 9.410 -4.389 1.00 0.46 C ATOM 222 C ASP A 38 2.694 9.129 -5.669 1.00 0.44 C ATOM 223 O ASP A 38 1.693 9.782 -5.969 1.00 0.53 O ATOM 224 CB ASP A 38 4.552 10.441 -4.682 1.00 0.57 C ATOM 225 CG ASP A 38 4.946 11.246 -3.460 1.00 1.20 C ATOM 226 OD1 ASP A 38 4.208 12.182 -3.088 1.00 1.20 O ATOM 227 OD2 ASP A 38 5.983 10.925 -2.848 1.00 2.10 O ATOM 0 H ASP A 38 5.067 8.161 -3.844 1.00 0.39 H new ATOM 0 HA ASP A 38 2.783 9.806 -3.637 1.00 0.46 H new ATOM 0 HB2 ASP A 38 5.432 9.932 -5.075 1.00 0.57 H new ATOM 0 HB3 ASP A 38 4.202 11.119 -5.460 1.00 0.57 H new ATOM 232 N LEU A 39 3.182 8.158 -6.421 1.00 0.40 N ATOM 233 CA LEU A 39 2.564 7.748 -7.671 1.00 0.43 C ATOM 234 C LEU A 39 1.160 7.193 -7.441 1.00 0.46 C ATOM 235 O LEU A 39 0.241 7.446 -8.224 1.00 0.55 O ATOM 236 CB LEU A 39 3.460 6.704 -8.339 1.00 0.46 C ATOM 237 CG LEU A 39 2.851 5.928 -9.502 1.00 0.53 C ATOM 238 CD1 LEU A 39 2.447 6.862 -10.632 1.00 1.27 C ATOM 239 CD2 LEU A 39 3.842 4.890 -9.990 1.00 1.09 C ATOM 0 H LEU A 39 4.021 7.630 -6.182 1.00 0.40 H new ATOM 0 HA LEU A 39 2.460 8.616 -8.323 1.00 0.43 H new ATOM 0 HB2 LEU A 39 4.359 7.205 -8.697 1.00 0.46 H new ATOM 0 HB3 LEU A 39 3.775 5.989 -7.579 1.00 0.46 H new ATOM 0 HG LEU A 39 1.948 5.425 -9.155 1.00 0.53 H new ATOM 0 HD11 LEU A 39 2.016 6.281 -11.448 1.00 1.27 H new ATOM 0 HD12 LEU A 39 1.710 7.577 -10.267 1.00 1.27 H new ATOM 0 HD13 LEU A 39 3.325 7.398 -10.993 1.00 1.27 H new ATOM 0 HD21 LEU A 39 3.408 4.335 -10.821 1.00 1.09 H new ATOM 0 HD22 LEU A 39 4.754 5.386 -10.322 1.00 1.09 H new ATOM 0 HD23 LEU A 39 4.078 4.202 -9.178 1.00 1.09 H new ATOM 251 N PHE A 40 1.000 6.440 -6.367 1.00 0.48 N ATOM 252 CA PHE A 40 -0.284 5.846 -6.042 1.00 0.58 C ATOM 253 C PHE A 40 -1.113 6.787 -5.182 1.00 0.55 C ATOM 254 O PHE A 40 -2.332 6.678 -5.143 1.00 0.63 O ATOM 255 CB PHE A 40 -0.096 4.505 -5.337 1.00 0.74 C ATOM 256 CG PHE A 40 0.667 3.501 -6.153 1.00 0.55 C ATOM 257 CD1 PHE A 40 0.393 3.333 -7.500 1.00 0.92 C ATOM 258 CD2 PHE A 40 1.652 2.723 -5.570 1.00 0.74 C ATOM 259 CE1 PHE A 40 1.090 2.409 -8.251 1.00 1.38 C ATOM 260 CE2 PHE A 40 2.352 1.797 -6.316 1.00 1.01 C ATOM 261 CZ PHE A 40 2.072 1.640 -7.659 1.00 1.36 C ATOM 0 H PHE A 40 1.745 6.225 -5.704 1.00 0.48 H new ATOM 0 HA PHE A 40 -0.821 5.672 -6.975 1.00 0.58 H new ATOM 0 HB2 PHE A 40 0.427 4.669 -4.395 1.00 0.74 H new ATOM 0 HB3 PHE A 40 -1.074 4.093 -5.090 1.00 0.74 H new ATOM 0 HD1 PHE A 40 -0.375 3.932 -7.968 1.00 0.92 H new ATOM 0 HD2 PHE A 40 1.875 2.842 -4.520 1.00 0.74 H new ATOM 0 HE1 PHE A 40 0.868 2.287 -9.301 1.00 1.38 H new ATOM 0 HE2 PHE A 40 3.118 1.195 -5.850 1.00 1.01 H new ATOM 0 HZ PHE A 40 2.620 0.917 -8.245 1.00 1.36 H new ATOM 271 N ASP A 41 -0.441 7.712 -4.496 1.00 0.53 N ATOM 272 CA ASP A 41 -1.120 8.755 -3.726 1.00 0.58 C ATOM 273 C ASP A 41 -1.993 9.582 -4.656 1.00 0.69 C ATOM 274 O ASP A 41 -3.038 10.102 -4.263 1.00 1.27 O ATOM 275 CB ASP A 41 -0.090 9.647 -3.008 1.00 0.65 C ATOM 276 CG ASP A 41 -0.711 10.706 -2.103 1.00 0.86 C ATOM 277 OD1 ASP A 41 -1.440 10.339 -1.161 1.00 1.23 O ATOM 278 OD2 ASP A 41 -0.429 11.910 -2.300 1.00 1.32 O ATOM 0 H ASP A 41 0.577 7.760 -4.458 1.00 0.53 H new ATOM 0 HA ASP A 41 -1.751 8.291 -2.967 1.00 0.58 H new ATOM 0 HB2 ASP A 41 0.569 9.016 -2.412 1.00 0.65 H new ATOM 0 HB3 ASP A 41 0.531 10.141 -3.755 1.00 0.65 H new ATOM 283 N THR A 42 -1.552 9.653 -5.912 1.00 0.79 N ATOM 284 CA THR A 42 -2.243 10.377 -6.986 1.00 0.92 C ATOM 285 C THR A 42 -2.645 11.785 -6.554 1.00 1.07 C ATOM 286 O THR A 42 -3.613 12.355 -7.055 1.00 1.16 O ATOM 287 CB THR A 42 -3.485 9.606 -7.503 1.00 0.95 C ATOM 288 OG1 THR A 42 -4.344 9.218 -6.423 1.00 1.00 O ATOM 289 CG2 THR A 42 -3.065 8.367 -8.280 1.00 1.08 C ATOM 0 H THR A 42 -0.690 9.202 -6.220 1.00 0.79 H new ATOM 0 HA THR A 42 -1.529 10.459 -7.805 1.00 0.92 H new ATOM 0 HB THR A 42 -4.032 10.279 -8.163 1.00 0.95 H new ATOM 0 HG1 THR A 42 -4.146 9.765 -5.634 1.00 1.00 H new ATOM 0 HG21 THR A 42 -3.952 7.841 -8.633 1.00 1.08 H new ATOM 0 HG22 THR A 42 -2.454 8.662 -9.133 1.00 1.08 H new ATOM 0 HG23 THR A 42 -2.488 7.709 -7.631 1.00 1.08 H new ATOM 297 N ASN A 43 -1.864 12.348 -5.647 1.00 1.32 N ATOM 298 CA ASN A 43 -2.165 13.632 -5.044 1.00 1.61 C ATOM 299 C ASN A 43 -0.878 14.194 -4.453 1.00 1.76 C ATOM 300 O ASN A 43 0.203 13.661 -4.711 1.00 2.46 O ATOM 301 CB ASN A 43 -3.239 13.441 -3.958 1.00 1.71 C ATOM 302 CG ASN A 43 -3.764 14.742 -3.377 1.00 2.12 C ATOM 303 OD1 ASN A 43 -3.812 15.771 -4.053 1.00 2.53 O ATOM 304 ND2 ASN A 43 -4.157 14.704 -2.115 1.00 2.70 N ATOM 0 H ASN A 43 -1.000 11.924 -5.308 1.00 1.32 H new ATOM 0 HA ASN A 43 -2.552 14.332 -5.784 1.00 1.61 H new ATOM 0 HB2 ASN A 43 -4.073 12.880 -4.380 1.00 1.71 H new ATOM 0 HB3 ASN A 43 -2.823 12.836 -3.152 1.00 1.71 H new ATOM 0 HD21 ASN A 43 -4.516 15.547 -1.667 1.00 2.70 H new ATOM 0 HD22 ASN A 43 -4.101 13.832 -1.590 1.00 2.70 H new ATOM 311 N LYS A 44 -0.976 15.275 -3.711 1.00 1.55 N ATOM 312 CA LYS A 44 0.163 15.797 -2.990 1.00 1.81 C ATOM 313 C LYS A 44 -0.151 15.835 -1.502 1.00 1.50 C ATOM 314 O LYS A 44 -0.493 16.882 -0.954 1.00 1.91 O ATOM 315 CB LYS A 44 0.539 17.191 -3.495 1.00 2.48 C ATOM 316 CG LYS A 44 1.825 17.731 -2.893 1.00 3.08 C ATOM 317 CD LYS A 44 2.135 19.147 -3.365 1.00 3.52 C ATOM 318 CE LYS A 44 1.088 20.150 -2.898 1.00 3.55 C ATOM 319 NZ LYS A 44 -0.100 20.199 -3.793 1.00 3.97 N ATOM 0 H LYS A 44 -1.836 15.811 -3.591 1.00 1.55 H new ATOM 0 HA LYS A 44 1.017 15.141 -3.160 1.00 1.81 H new ATOM 0 HB2 LYS A 44 0.641 17.160 -4.580 1.00 2.48 H new ATOM 0 HB3 LYS A 44 -0.275 17.881 -3.271 1.00 2.48 H new ATOM 0 HG2 LYS A 44 1.746 17.722 -1.806 1.00 3.08 H new ATOM 0 HG3 LYS A 44 2.652 17.073 -3.158 1.00 3.08 H new ATOM 0 HD2 LYS A 44 3.115 19.446 -2.992 1.00 3.52 H new ATOM 0 HD3 LYS A 44 2.190 19.162 -4.454 1.00 3.52 H new ATOM 0 HE2 LYS A 44 0.767 19.891 -1.889 1.00 3.55 H new ATOM 0 HE3 LYS A 44 1.539 21.141 -2.845 1.00 3.55 H new ATOM 0 HZ1 LYS A 44 -0.255 21.177 -4.111 1.00 3.97 H new ATOM 0 HZ2 LYS A 44 0.062 19.588 -4.619 1.00 3.97 H new ATOM 0 HZ3 LYS A 44 -0.939 19.867 -3.275 1.00 3.97 H new ATOM 333 N THR A 45 -0.097 14.673 -0.867 1.00 1.26 N ATOM 334 CA THR A 45 -0.311 14.593 0.565 1.00 1.25 C ATOM 335 C THR A 45 0.443 13.400 1.159 1.00 1.10 C ATOM 336 O THR A 45 0.883 13.444 2.309 1.00 1.73 O ATOM 337 CB THR A 45 -1.821 14.518 0.909 1.00 1.42 C ATOM 338 OG1 THR A 45 -2.045 14.938 2.262 1.00 1.60 O ATOM 339 CG2 THR A 45 -2.385 13.118 0.714 1.00 1.55 C ATOM 0 H THR A 45 0.092 13.779 -1.320 1.00 1.26 H new ATOM 0 HA THR A 45 0.084 15.506 1.011 1.00 1.25 H new ATOM 0 HB THR A 45 -2.339 15.188 0.222 1.00 1.42 H new ATOM 0 HG1 THR A 45 -3.002 14.887 2.466 1.00 1.60 H new ATOM 0 HG21 THR A 45 -3.445 13.114 0.967 1.00 1.55 H new ATOM 0 HG22 THR A 45 -2.259 12.817 -0.326 1.00 1.55 H new ATOM 0 HG23 THR A 45 -1.855 12.419 1.361 1.00 1.55 H new ATOM 347 N GLY A 46 0.606 12.343 0.367 1.00 0.82 N ATOM 348 CA GLY A 46 1.366 11.193 0.813 1.00 0.77 C ATOM 349 C GLY A 46 0.637 10.391 1.873 1.00 0.64 C ATOM 350 O GLY A 46 1.174 10.143 2.953 1.00 0.67 O ATOM 0 H GLY A 46 0.224 12.265 -0.576 1.00 0.82 H new ATOM 0 HA2 GLY A 46 1.581 10.550 -0.041 1.00 0.77 H new ATOM 0 HA3 GLY A 46 2.325 11.527 1.210 1.00 0.77 H new ATOM 354 N SER A 47 -0.591 10.000 1.573 1.00 0.55 N ATOM 355 CA SER A 47 -1.376 9.160 2.469 1.00 0.54 C ATOM 356 C SER A 47 -2.401 8.383 1.659 1.00 0.49 C ATOM 357 O SER A 47 -3.162 8.965 0.889 1.00 0.55 O ATOM 358 CB SER A 47 -2.073 9.996 3.542 1.00 0.68 C ATOM 359 OG SER A 47 -1.147 10.798 4.259 1.00 1.33 O ATOM 0 H SER A 47 -1.071 10.252 0.709 1.00 0.55 H new ATOM 0 HA SER A 47 -0.705 8.466 2.974 1.00 0.54 H new ATOM 0 HB2 SER A 47 -2.825 10.634 3.077 1.00 0.68 H new ATOM 0 HB3 SER A 47 -2.598 9.337 4.234 1.00 0.68 H new ATOM 0 HG SER A 47 -1.624 11.322 4.936 1.00 1.33 H new ATOM 365 N ILE A 48 -2.436 7.073 1.847 1.00 0.45 N ATOM 366 CA ILE A 48 -3.214 6.211 0.970 1.00 0.45 C ATOM 367 C ILE A 48 -4.504 5.740 1.633 1.00 0.47 C ATOM 368 O ILE A 48 -4.488 5.204 2.739 1.00 0.52 O ATOM 369 CB ILE A 48 -2.400 4.970 0.541 1.00 0.51 C ATOM 370 CG1 ILE A 48 -1.013 5.377 0.033 1.00 0.67 C ATOM 371 CG2 ILE A 48 -3.149 4.195 -0.532 1.00 1.11 C ATOM 372 CD1 ILE A 48 -1.042 6.303 -1.167 1.00 0.74 C ATOM 0 H ILE A 48 -1.939 6.586 2.593 1.00 0.45 H new ATOM 0 HA ILE A 48 -3.463 6.810 0.094 1.00 0.45 H new ATOM 0 HB ILE A 48 -2.269 4.328 1.412 1.00 0.51 H new ATOM 0 HG12 ILE A 48 -0.470 5.865 0.842 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -0.455 4.478 -0.228 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -2.565 3.323 -0.826 1.00 1.11 H new ATOM 0 HG22 ILE A 48 -4.113 3.871 -0.140 1.00 1.11 H new ATOM 0 HG23 ILE A 48 -3.307 4.835 -1.400 1.00 1.11 H new ATOM 0 HD11 ILE A 48 -0.022 6.544 -1.465 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -1.555 5.811 -1.994 1.00 0.74 H new ATOM 0 HD13 ILE A 48 -1.570 7.220 -0.906 1.00 0.74 H new ATOM 384 N ASP A 49 -5.614 5.972 0.944 1.00 0.50 N ATOM 385 CA ASP A 49 -6.906 5.403 1.306 1.00 0.57 C ATOM 386 C ASP A 49 -7.241 4.327 0.279 1.00 0.54 C ATOM 387 O ASP A 49 -6.587 4.256 -0.765 1.00 0.51 O ATOM 388 CB ASP A 49 -7.983 6.502 1.328 1.00 0.71 C ATOM 389 CG ASP A 49 -9.392 5.967 1.516 1.00 0.87 C ATOM 390 OD1 ASP A 49 -9.753 5.626 2.660 1.00 1.51 O ATOM 391 OD2 ASP A 49 -10.143 5.876 0.528 1.00 0.87 O ATOM 0 H ASP A 49 -5.643 6.564 0.114 1.00 0.50 H new ATOM 0 HA ASP A 49 -6.870 4.965 2.303 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -7.759 7.203 2.132 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -7.938 7.063 0.394 1.00 0.71 H new ATOM 396 N TYR A 50 -8.230 3.477 0.550 1.00 0.63 N ATOM 397 CA TYR A 50 -8.588 2.434 -0.409 1.00 0.68 C ATOM 398 C TYR A 50 -9.153 3.052 -1.687 1.00 0.67 C ATOM 399 O TYR A 50 -9.390 2.364 -2.680 1.00 0.75 O ATOM 400 CB TYR A 50 -9.536 1.385 0.196 1.00 0.88 C ATOM 401 CG TYR A 50 -10.767 1.933 0.877 1.00 1.36 C ATOM 402 CD1 TYR A 50 -10.723 2.342 2.203 1.00 1.76 C ATOM 403 CD2 TYR A 50 -11.963 2.070 0.185 1.00 1.73 C ATOM 404 CE1 TYR A 50 -11.839 2.863 2.822 1.00 2.45 C ATOM 405 CE2 TYR A 50 -13.083 2.594 0.799 1.00 2.37 C ATOM 406 CZ TYR A 50 -13.042 2.893 2.143 1.00 2.72 C ATOM 407 OH TYR A 50 -14.127 3.508 2.733 1.00 3.44 O ATOM 0 H TYR A 50 -8.786 3.488 1.405 1.00 0.63 H new ATOM 0 HA TYR A 50 -7.676 1.898 -0.671 1.00 0.68 H new ATOM 0 HB2 TYR A 50 -9.853 0.708 -0.597 1.00 0.88 H new ATOM 0 HB3 TYR A 50 -8.977 0.791 0.919 1.00 0.88 H new ATOM 0 HD1 TYR A 50 -9.801 2.251 2.758 1.00 1.76 H new ATOM 0 HD2 TYR A 50 -12.018 1.762 -0.849 1.00 1.73 H new ATOM 0 HE1 TYR A 50 -11.774 3.245 3.830 1.00 2.45 H new ATOM 0 HE2 TYR A 50 -13.984 2.768 0.230 1.00 2.37 H new ATOM 0 HH TYR A 50 -14.901 3.450 2.135 1.00 3.44 H new ATOM 417 N HIS A 51 -9.348 4.364 -1.637 1.00 0.68 N ATOM 418 CA HIS A 51 -9.611 5.178 -2.811 1.00 0.81 C ATOM 419 C HIS A 51 -8.537 4.946 -3.874 1.00 0.70 C ATOM 420 O HIS A 51 -8.820 4.432 -4.956 1.00 0.73 O ATOM 421 CB HIS A 51 -9.634 6.654 -2.385 1.00 1.08 C ATOM 422 CG HIS A 51 -9.676 7.640 -3.507 1.00 1.40 C ATOM 423 ND1 HIS A 51 -8.675 8.564 -3.726 1.00 2.17 N ATOM 424 CD2 HIS A 51 -10.611 7.870 -4.453 1.00 1.97 C ATOM 425 CE1 HIS A 51 -8.998 9.319 -4.756 1.00 2.73 C ATOM 426 NE2 HIS A 51 -10.166 8.917 -5.217 1.00 2.56 N ATOM 0 H HIS A 51 -9.327 4.897 -0.767 1.00 0.68 H new ATOM 0 HA HIS A 51 -10.573 4.903 -3.243 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -10.502 6.818 -1.746 1.00 1.08 H new ATOM 0 HB3 HIS A 51 -8.750 6.854 -1.779 1.00 1.08 H new ATOM 0 HD1 HIS A 51 -7.820 8.649 -3.177 1.00 2.17 H new ATOM 0 HD2 HIS A 51 -11.537 7.330 -4.583 1.00 1.97 H new ATOM 0 HE1 HIS A 51 -8.406 10.130 -5.155 1.00 2.73 H new ATOM 435 N GLU A 52 -7.306 5.333 -3.565 1.00 0.68 N ATOM 436 CA GLU A 52 -6.215 5.207 -4.520 1.00 0.69 C ATOM 437 C GLU A 52 -5.378 3.943 -4.291 1.00 0.55 C ATOM 438 O GLU A 52 -4.555 3.587 -5.132 1.00 0.56 O ATOM 439 CB GLU A 52 -5.321 6.457 -4.534 1.00 0.92 C ATOM 440 CG GLU A 52 -4.831 6.922 -3.170 1.00 0.72 C ATOM 441 CD GLU A 52 -5.899 7.650 -2.384 1.00 0.85 C ATOM 442 OE1 GLU A 52 -6.158 8.833 -2.678 1.00 1.21 O ATOM 443 OE2 GLU A 52 -6.503 7.039 -1.491 1.00 1.19 O ATOM 0 H GLU A 52 -7.040 5.734 -2.666 1.00 0.68 H new ATOM 0 HA GLU A 52 -6.681 5.114 -5.501 1.00 0.69 H new ATOM 0 HB2 GLU A 52 -4.454 6.257 -5.164 1.00 0.92 H new ATOM 0 HB3 GLU A 52 -5.873 7.273 -5.001 1.00 0.92 H new ATOM 0 HG2 GLU A 52 -4.489 6.060 -2.598 1.00 0.72 H new ATOM 0 HG3 GLU A 52 -3.971 7.579 -3.302 1.00 0.72 H new ATOM 450 N LEU A 53 -5.586 3.254 -3.173 1.00 0.51 N ATOM 451 CA LEU A 53 -4.849 2.013 -2.910 1.00 0.48 C ATOM 452 C LEU A 53 -5.139 0.979 -3.987 1.00 0.42 C ATOM 453 O LEU A 53 -4.297 0.142 -4.303 1.00 0.44 O ATOM 454 CB LEU A 53 -5.215 1.411 -1.550 1.00 0.55 C ATOM 455 CG LEU A 53 -4.400 0.177 -1.154 1.00 0.59 C ATOM 456 CD1 LEU A 53 -2.953 0.546 -0.873 1.00 1.23 C ATOM 457 CD2 LEU A 53 -5.022 -0.511 0.049 1.00 1.41 C ATOM 0 H LEU A 53 -6.246 3.524 -2.443 1.00 0.51 H new ATOM 0 HA LEU A 53 -3.790 2.271 -2.911 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -5.086 2.175 -0.784 1.00 0.55 H new ATOM 0 HB3 LEU A 53 -6.272 1.144 -1.559 1.00 0.55 H new ATOM 0 HG LEU A 53 -4.412 -0.519 -1.993 1.00 0.59 H new ATOM 0 HD11 LEU A 53 -2.397 -0.349 -0.594 1.00 1.23 H new ATOM 0 HD12 LEU A 53 -2.509 0.985 -1.767 1.00 1.23 H new ATOM 0 HD13 LEU A 53 -2.913 1.267 -0.056 1.00 1.23 H new ATOM 0 HD21 LEU A 53 -4.428 -1.386 0.315 1.00 1.41 H new ATOM 0 HD22 LEU A 53 -5.047 0.181 0.891 1.00 1.41 H new ATOM 0 HD23 LEU A 53 -6.038 -0.822 -0.195 1.00 1.41 H new ATOM 469 N LYS A 54 -6.333 1.042 -4.556 1.00 0.44 N ATOM 470 CA LYS A 54 -6.753 0.061 -5.540 1.00 0.47 C ATOM 471 C LYS A 54 -5.868 0.114 -6.786 1.00 0.45 C ATOM 472 O LYS A 54 -5.579 -0.919 -7.387 1.00 0.55 O ATOM 473 CB LYS A 54 -8.220 0.271 -5.908 1.00 0.59 C ATOM 474 CG LYS A 54 -8.807 -0.873 -6.718 1.00 1.36 C ATOM 475 CD LYS A 54 -10.297 -0.685 -6.951 1.00 1.61 C ATOM 476 CE LYS A 54 -10.584 0.627 -7.664 1.00 1.79 C ATOM 477 NZ LYS A 54 -12.037 0.849 -7.864 1.00 2.47 N ATOM 0 H LYS A 54 -7.026 1.762 -4.352 1.00 0.44 H new ATOM 0 HA LYS A 54 -6.645 -0.930 -5.099 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -8.802 0.396 -4.995 1.00 0.59 H new ATOM 0 HB3 LYS A 54 -8.316 1.196 -6.477 1.00 0.59 H new ATOM 0 HG2 LYS A 54 -8.294 -0.942 -7.677 1.00 1.36 H new ATOM 0 HG3 LYS A 54 -8.635 -1.815 -6.197 1.00 1.36 H new ATOM 0 HD2 LYS A 54 -10.682 -1.515 -7.543 1.00 1.61 H new ATOM 0 HD3 LYS A 54 -10.822 -0.705 -5.996 1.00 1.61 H new ATOM 0 HE2 LYS A 54 -10.168 1.452 -7.085 1.00 1.79 H new ATOM 0 HE3 LYS A 54 -10.081 0.631 -8.631 1.00 1.79 H new ATOM 0 HZ1 LYS A 54 -12.186 1.755 -8.353 1.00 2.47 H new ATOM 0 HZ2 LYS A 54 -12.430 0.076 -8.438 1.00 2.47 H new ATOM 0 HZ3 LYS A 54 -12.515 0.872 -6.941 1.00 2.47 H new ATOM 491 N VAL A 55 -5.405 1.307 -7.150 1.00 0.44 N ATOM 492 CA VAL A 55 -4.549 1.451 -8.321 1.00 0.48 C ATOM 493 C VAL A 55 -3.119 1.082 -7.957 1.00 0.46 C ATOM 494 O VAL A 55 -2.298 0.785 -8.823 1.00 0.50 O ATOM 495 CB VAL A 55 -4.592 2.875 -8.927 1.00 0.60 C ATOM 496 CG1 VAL A 55 -6.026 3.283 -9.211 1.00 1.21 C ATOM 497 CG2 VAL A 55 -3.910 3.896 -8.024 1.00 1.16 C ATOM 0 H VAL A 55 -5.606 2.177 -6.657 1.00 0.44 H new ATOM 0 HA VAL A 55 -4.930 0.773 -9.085 1.00 0.48 H new ATOM 0 HB VAL A 55 -4.039 2.853 -9.866 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -6.041 4.286 -9.637 1.00 1.21 H new ATOM 0 HG12 VAL A 55 -6.471 2.582 -9.918 1.00 1.21 H new ATOM 0 HG13 VAL A 55 -6.597 3.274 -8.283 1.00 1.21 H new ATOM 0 HG21 VAL A 55 -3.962 4.882 -8.486 1.00 1.16 H new ATOM 0 HG22 VAL A 55 -4.413 3.921 -7.058 1.00 1.16 H new ATOM 0 HG23 VAL A 55 -2.866 3.616 -7.882 1.00 1.16 H new ATOM 507 N ALA A 56 -2.836 1.089 -6.662 1.00 0.46 N ATOM 508 CA ALA A 56 -1.549 0.652 -6.155 1.00 0.51 C ATOM 509 C ALA A 56 -1.474 -0.866 -6.158 1.00 0.49 C ATOM 510 O ALA A 56 -0.585 -1.457 -6.766 1.00 0.58 O ATOM 511 CB ALA A 56 -1.333 1.181 -4.747 1.00 0.55 C ATOM 0 H ALA A 56 -3.488 1.396 -5.940 1.00 0.46 H new ATOM 0 HA ALA A 56 -0.766 1.045 -6.803 1.00 0.51 H new ATOM 0 HB1 ALA A 56 -0.364 0.846 -4.377 1.00 0.55 H new ATOM 0 HB2 ALA A 56 -1.360 2.271 -4.760 1.00 0.55 H new ATOM 0 HB3 ALA A 56 -2.120 0.806 -4.093 1.00 0.55 H new ATOM 517 N MET A 57 -2.438 -1.481 -5.493 1.00 0.44 N ATOM 518 CA MET A 57 -2.487 -2.928 -5.338 1.00 0.49 C ATOM 519 C MET A 57 -2.439 -3.634 -6.687 1.00 0.48 C ATOM 520 O MET A 57 -1.692 -4.597 -6.862 1.00 0.55 O ATOM 521 CB MET A 57 -3.752 -3.321 -4.576 1.00 0.59 C ATOM 522 CG MET A 57 -3.814 -2.741 -3.174 1.00 0.70 C ATOM 523 SD MET A 57 -2.758 -3.609 -2.004 1.00 1.75 S ATOM 524 CE MET A 57 -3.635 -5.165 -1.882 1.00 1.48 C ATOM 0 H MET A 57 -3.211 -0.991 -5.044 1.00 0.44 H new ATOM 0 HA MET A 57 -1.611 -3.242 -4.771 1.00 0.49 H new ATOM 0 HB2 MET A 57 -4.624 -2.988 -5.138 1.00 0.59 H new ATOM 0 HB3 MET A 57 -3.808 -4.408 -4.515 1.00 0.59 H new ATOM 0 HG2 MET A 57 -3.522 -1.691 -3.208 1.00 0.70 H new ATOM 0 HG3 MET A 57 -4.844 -2.774 -2.819 1.00 0.70 H new ATOM 0 HE1 MET A 57 -3.032 -5.879 -1.321 1.00 1.48 H new ATOM 0 HE2 MET A 57 -4.584 -5.009 -1.369 1.00 1.48 H new ATOM 0 HE3 MET A 57 -3.824 -5.556 -2.882 1.00 1.48 H new ATOM 534 N ARG A 58 -3.212 -3.140 -7.648 1.00 0.48 N ATOM 535 CA ARG A 58 -3.246 -3.743 -8.977 1.00 0.55 C ATOM 536 C ARG A 58 -1.909 -3.561 -9.695 1.00 0.59 C ATOM 537 O ARG A 58 -1.524 -4.389 -10.516 1.00 0.68 O ATOM 538 CB ARG A 58 -4.387 -3.156 -9.818 1.00 0.68 C ATOM 539 CG ARG A 58 -4.271 -1.662 -10.061 1.00 1.10 C ATOM 540 CD ARG A 58 -5.414 -1.141 -10.915 1.00 1.25 C ATOM 541 NE ARG A 58 -5.390 -1.708 -12.261 1.00 1.66 N ATOM 542 CZ ARG A 58 -6.317 -1.477 -13.189 1.00 2.15 C ATOM 543 NH1 ARG A 58 -7.375 -0.727 -12.904 1.00 2.27 N ATOM 544 NH2 ARG A 58 -6.191 -2.019 -14.392 1.00 2.97 N ATOM 0 H ARG A 58 -3.820 -2.329 -7.534 1.00 0.48 H new ATOM 0 HA ARG A 58 -3.426 -4.811 -8.852 1.00 0.55 H new ATOM 0 HB2 ARG A 58 -4.417 -3.669 -10.779 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -5.334 -3.360 -9.319 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -4.262 -1.138 -9.105 1.00 1.10 H new ATOM 0 HG3 ARG A 58 -3.322 -1.446 -10.552 1.00 1.10 H new ATOM 0 HD2 ARG A 58 -6.363 -1.381 -10.437 1.00 1.25 H new ATOM 0 HD3 ARG A 58 -5.355 -0.054 -10.978 1.00 1.25 H new ATOM 0 HE ARG A 58 -4.612 -2.321 -12.506 1.00 1.66 H new ATOM 0 HH11 ARG A 58 -7.480 -0.326 -11.972 1.00 2.27 H new ATOM 0 HH12 ARG A 58 -8.083 -0.552 -13.617 1.00 2.27 H new ATOM 0 HH21 ARG A 58 -5.387 -2.610 -14.603 1.00 2.97 H new ATOM 0 HH22 ARG A 58 -6.898 -1.845 -15.106 1.00 2.97 H new ATOM 558 N ALA A 59 -1.194 -2.491 -9.364 1.00 0.60 N ATOM 559 CA ALA A 59 0.105 -2.228 -9.975 1.00 0.72 C ATOM 560 C ALA A 59 1.163 -3.183 -9.432 1.00 0.73 C ATOM 561 O ALA A 59 2.013 -3.668 -10.176 1.00 0.84 O ATOM 562 CB ALA A 59 0.522 -0.785 -9.752 1.00 0.81 C ATOM 0 H ALA A 59 -1.490 -1.795 -8.680 1.00 0.60 H new ATOM 0 HA ALA A 59 0.014 -2.396 -11.048 1.00 0.72 H new ATOM 0 HB1 ALA A 59 1.493 -0.611 -10.216 1.00 0.81 H new ATOM 0 HB2 ALA A 59 -0.217 -0.120 -10.198 1.00 0.81 H new ATOM 0 HB3 ALA A 59 0.590 -0.587 -8.682 1.00 0.81 H new ATOM 568 N LEU A 60 1.112 -3.447 -8.130 1.00 0.68 N ATOM 569 CA LEU A 60 1.997 -4.435 -7.525 1.00 0.78 C ATOM 570 C LEU A 60 1.619 -5.838 -7.983 1.00 0.78 C ATOM 571 O LEU A 60 2.448 -6.748 -7.977 1.00 0.96 O ATOM 572 CB LEU A 60 1.948 -4.358 -5.995 1.00 0.80 C ATOM 573 CG LEU A 60 2.746 -3.220 -5.348 1.00 0.95 C ATOM 574 CD1 LEU A 60 4.200 -3.265 -5.788 1.00 1.82 C ATOM 575 CD2 LEU A 60 2.134 -1.868 -5.659 1.00 1.32 C ATOM 0 H LEU A 60 0.472 -2.994 -7.478 1.00 0.68 H new ATOM 0 HA LEU A 60 3.014 -4.214 -7.849 1.00 0.78 H new ATOM 0 HB2 LEU A 60 0.906 -4.262 -5.690 1.00 0.80 H new ATOM 0 HB3 LEU A 60 2.312 -5.303 -5.593 1.00 0.80 H new ATOM 0 HG LEU A 60 2.708 -3.361 -4.268 1.00 0.95 H new ATOM 0 HD11 LEU A 60 4.748 -2.449 -5.317 1.00 1.82 H new ATOM 0 HD12 LEU A 60 4.641 -4.217 -5.491 1.00 1.82 H new ATOM 0 HD13 LEU A 60 4.256 -3.162 -6.872 1.00 1.82 H new ATOM 0 HD21 LEU A 60 2.724 -1.084 -5.185 1.00 1.32 H new ATOM 0 HD22 LEU A 60 2.124 -1.713 -6.738 1.00 1.32 H new ATOM 0 HD23 LEU A 60 1.113 -1.834 -5.278 1.00 1.32 H new ATOM 587 N GLY A 61 0.363 -6.008 -8.371 1.00 0.68 N ATOM 588 CA GLY A 61 -0.091 -7.284 -8.883 1.00 0.72 C ATOM 589 C GLY A 61 -0.928 -8.048 -7.878 1.00 0.75 C ATOM 590 O GLY A 61 -1.123 -9.254 -8.014 1.00 0.96 O ATOM 0 H GLY A 61 -0.352 -5.281 -8.340 1.00 0.68 H new ATOM 0 HA2 GLY A 61 -0.675 -7.121 -9.789 1.00 0.72 H new ATOM 0 HA3 GLY A 61 0.772 -7.887 -9.165 1.00 0.72 H new ATOM 594 N PHE A 62 -1.426 -7.349 -6.869 1.00 0.72 N ATOM 595 CA PHE A 62 -2.249 -7.973 -5.843 1.00 0.80 C ATOM 596 C PHE A 62 -3.642 -8.278 -6.373 1.00 0.89 C ATOM 597 O PHE A 62 -4.341 -7.386 -6.859 1.00 1.01 O ATOM 598 CB PHE A 62 -2.371 -7.073 -4.614 1.00 0.78 C ATOM 599 CG PHE A 62 -1.098 -6.901 -3.836 1.00 0.80 C ATOM 600 CD1 PHE A 62 -0.506 -7.979 -3.196 1.00 0.97 C ATOM 601 CD2 PHE A 62 -0.502 -5.655 -3.725 1.00 0.80 C ATOM 602 CE1 PHE A 62 0.656 -7.818 -2.466 1.00 1.08 C ATOM 603 CE2 PHE A 62 0.655 -5.487 -2.993 1.00 0.91 C ATOM 604 CZ PHE A 62 1.236 -6.570 -2.363 1.00 1.03 C ATOM 0 H PHE A 62 -1.275 -6.349 -6.738 1.00 0.72 H new ATOM 0 HA PHE A 62 -1.759 -8.904 -5.559 1.00 0.80 H new ATOM 0 HB2 PHE A 62 -2.722 -6.091 -4.932 1.00 0.78 H new ATOM 0 HB3 PHE A 62 -3.133 -7.485 -3.952 1.00 0.78 H new ATOM 0 HD1 PHE A 62 -0.959 -8.957 -3.269 1.00 0.97 H new ATOM 0 HD2 PHE A 62 -0.949 -4.804 -4.218 1.00 0.80 H new ATOM 0 HE1 PHE A 62 1.110 -8.667 -1.977 1.00 1.08 H new ATOM 0 HE2 PHE A 62 1.106 -4.509 -2.913 1.00 0.91 H new ATOM 0 HZ PHE A 62 2.143 -6.440 -1.791 1.00 1.03 H new ATOM 614 N ASP A 63 -4.038 -9.534 -6.275 1.00 1.21 N ATOM 615 CA ASP A 63 -5.385 -9.943 -6.645 1.00 1.42 C ATOM 616 C ASP A 63 -6.260 -9.985 -5.397 1.00 1.36 C ATOM 617 O ASP A 63 -6.346 -11.006 -4.716 1.00 1.98 O ATOM 618 CB ASP A 63 -5.357 -11.309 -7.338 1.00 1.81 C ATOM 619 CG ASP A 63 -6.735 -11.794 -7.735 1.00 2.36 C ATOM 620 OD1 ASP A 63 -7.344 -11.194 -8.649 1.00 2.85 O ATOM 621 OD2 ASP A 63 -7.214 -12.783 -7.144 1.00 2.74 O ATOM 0 H ASP A 63 -3.444 -10.293 -5.941 1.00 1.21 H new ATOM 0 HA ASP A 63 -5.803 -9.221 -7.347 1.00 1.42 H new ATOM 0 HB2 ASP A 63 -4.729 -11.248 -8.226 1.00 1.81 H new ATOM 0 HB3 ASP A 63 -4.898 -12.040 -6.672 1.00 1.81 H new ATOM 626 N VAL A 64 -6.872 -8.850 -5.080 1.00 0.90 N ATOM 627 CA VAL A 64 -7.623 -8.704 -3.835 1.00 0.93 C ATOM 628 C VAL A 64 -9.014 -8.120 -4.070 1.00 0.86 C ATOM 629 O VAL A 64 -9.988 -8.549 -3.445 1.00 0.95 O ATOM 630 CB VAL A 64 -6.862 -7.826 -2.813 1.00 1.16 C ATOM 631 CG1 VAL A 64 -5.605 -8.532 -2.323 1.00 1.35 C ATOM 632 CG2 VAL A 64 -6.508 -6.470 -3.411 1.00 1.33 C ATOM 0 H VAL A 64 -6.864 -8.016 -5.667 1.00 0.90 H new ATOM 0 HA VAL A 64 -7.735 -9.708 -3.427 1.00 0.93 H new ATOM 0 HB VAL A 64 -7.522 -7.662 -1.961 1.00 1.16 H new ATOM 0 HG11 VAL A 64 -5.087 -7.896 -1.606 1.00 1.35 H new ATOM 0 HG12 VAL A 64 -5.879 -9.472 -1.843 1.00 1.35 H new ATOM 0 HG13 VAL A 64 -4.948 -8.735 -3.169 1.00 1.35 H new ATOM 0 HG21 VAL A 64 -5.974 -5.874 -2.671 1.00 1.33 H new ATOM 0 HG22 VAL A 64 -5.875 -6.613 -4.287 1.00 1.33 H new ATOM 0 HG23 VAL A 64 -7.421 -5.952 -3.704 1.00 1.33 H new ATOM 642 N LYS A 65 -9.092 -7.143 -4.969 1.00 0.88 N ATOM 643 CA LYS A 65 -10.351 -6.481 -5.310 1.00 0.94 C ATOM 644 C LYS A 65 -11.038 -5.880 -4.084 1.00 0.80 C ATOM 645 O LYS A 65 -10.435 -5.767 -3.019 1.00 0.74 O ATOM 646 CB LYS A 65 -11.277 -7.449 -6.042 1.00 1.18 C ATOM 647 CG LYS A 65 -10.880 -7.646 -7.494 1.00 1.54 C ATOM 648 CD LYS A 65 -11.008 -9.093 -7.928 1.00 1.58 C ATOM 649 CE LYS A 65 -10.150 -10.005 -7.069 1.00 1.75 C ATOM 650 NZ LYS A 65 -9.869 -11.296 -7.748 1.00 2.52 N ATOM 0 H LYS A 65 -8.286 -6.787 -5.482 1.00 0.88 H new ATOM 0 HA LYS A 65 -10.117 -5.650 -5.976 1.00 0.94 H new ATOM 0 HB2 LYS A 65 -11.267 -8.412 -5.532 1.00 1.18 H new ATOM 0 HB3 LYS A 65 -12.299 -7.074 -5.996 1.00 1.18 H new ATOM 0 HG2 LYS A 65 -11.507 -7.020 -8.129 1.00 1.54 H new ATOM 0 HG3 LYS A 65 -9.851 -7.315 -7.636 1.00 1.54 H new ATOM 0 HD2 LYS A 65 -12.051 -9.404 -7.863 1.00 1.58 H new ATOM 0 HD3 LYS A 65 -10.712 -9.189 -8.973 1.00 1.58 H new ATOM 0 HE2 LYS A 65 -9.210 -9.505 -6.834 1.00 1.75 H new ATOM 0 HE3 LYS A 65 -10.656 -10.194 -6.122 1.00 1.75 H new ATOM 0 HZ1 LYS A 65 -9.672 -12.027 -7.035 1.00 2.52 H new ATOM 0 HZ2 LYS A 65 -10.695 -11.578 -8.314 1.00 2.52 H new ATOM 0 HZ3 LYS A 65 -9.043 -11.188 -8.371 1.00 2.52 H new ATOM 664 N LYS A 66 -12.307 -5.510 -4.246 1.00 0.87 N ATOM 665 CA LYS A 66 -13.031 -4.740 -3.234 1.00 0.86 C ATOM 666 C LYS A 66 -12.957 -5.346 -1.824 1.00 0.77 C ATOM 667 O LYS A 66 -12.472 -4.683 -0.910 1.00 0.71 O ATOM 668 CB LYS A 66 -14.497 -4.551 -3.637 1.00 1.09 C ATOM 669 CG LYS A 66 -14.697 -3.752 -4.914 1.00 1.44 C ATOM 670 CD LYS A 66 -16.163 -3.413 -5.120 1.00 1.88 C ATOM 671 CE LYS A 66 -16.393 -2.630 -6.403 1.00 2.34 C ATOM 672 NZ LYS A 66 -16.111 -3.446 -7.613 1.00 2.94 N ATOM 0 H LYS A 66 -12.859 -5.733 -5.074 1.00 0.87 H new ATOM 0 HA LYS A 66 -12.529 -3.773 -3.189 1.00 0.86 H new ATOM 0 HB2 LYS A 66 -14.957 -5.531 -3.760 1.00 1.09 H new ATOM 0 HB3 LYS A 66 -15.024 -4.052 -2.824 1.00 1.09 H new ATOM 0 HG2 LYS A 66 -14.111 -2.834 -4.869 1.00 1.44 H new ATOM 0 HG3 LYS A 66 -14.329 -4.323 -5.766 1.00 1.44 H new ATOM 0 HD2 LYS A 66 -16.747 -4.333 -5.147 1.00 1.88 H new ATOM 0 HD3 LYS A 66 -16.523 -2.832 -4.271 1.00 1.88 H new ATOM 0 HE2 LYS A 66 -17.425 -2.281 -6.434 1.00 2.34 H new ATOM 0 HE3 LYS A 66 -15.757 -1.745 -6.406 1.00 2.34 H new ATOM 0 HZ1 LYS A 66 -16.424 -2.930 -8.460 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 -15.089 -3.630 -7.677 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 -16.622 -4.349 -7.549 1.00 2.94 H new ATOM 686 N PRO A 67 -13.411 -6.604 -1.616 1.00 0.88 N ATOM 687 CA PRO A 67 -13.561 -7.172 -0.265 1.00 0.94 C ATOM 688 C PRO A 67 -12.252 -7.208 0.523 1.00 0.86 C ATOM 689 O PRO A 67 -12.209 -6.854 1.704 1.00 0.89 O ATOM 690 CB PRO A 67 -14.065 -8.600 -0.516 1.00 1.14 C ATOM 691 CG PRO A 67 -14.610 -8.582 -1.901 1.00 1.21 C ATOM 692 CD PRO A 67 -13.780 -7.583 -2.655 1.00 1.05 C ATOM 0 HA PRO A 67 -14.235 -6.564 0.339 1.00 0.94 H new ATOM 0 HB2 PRO A 67 -13.257 -9.326 -0.420 1.00 1.14 H new ATOM 0 HB3 PRO A 67 -14.832 -8.880 0.206 1.00 1.14 H new ATOM 0 HG2 PRO A 67 -14.546 -9.569 -2.359 1.00 1.21 H new ATOM 0 HG3 PRO A 67 -15.662 -8.297 -1.903 1.00 1.21 H new ATOM 0 HD2 PRO A 67 -12.901 -8.046 -3.104 1.00 1.05 H new ATOM 0 HD3 PRO A 67 -14.344 -7.119 -3.464 1.00 1.05 H new ATOM 700 N GLU A 68 -11.180 -7.615 -0.129 1.00 0.82 N ATOM 701 CA GLU A 68 -9.910 -7.777 0.554 1.00 0.81 C ATOM 702 C GLU A 68 -9.171 -6.444 0.658 1.00 0.68 C ATOM 703 O GLU A 68 -8.349 -6.250 1.549 1.00 0.72 O ATOM 704 CB GLU A 68 -9.051 -8.810 -0.182 1.00 0.91 C ATOM 705 CG GLU A 68 -7.765 -9.176 0.543 1.00 1.63 C ATOM 706 CD GLU A 68 -8.002 -10.018 1.780 1.00 1.76 C ATOM 707 OE1 GLU A 68 -8.514 -9.474 2.779 1.00 2.38 O ATOM 708 OE2 GLU A 68 -7.695 -11.229 1.756 1.00 1.77 O ATOM 0 H GLU A 68 -11.162 -7.838 -1.124 1.00 0.82 H new ATOM 0 HA GLU A 68 -10.104 -8.132 1.566 1.00 0.81 H new ATOM 0 HB2 GLU A 68 -9.640 -9.714 -0.334 1.00 0.91 H new ATOM 0 HB3 GLU A 68 -8.801 -8.422 -1.170 1.00 0.91 H new ATOM 0 HG2 GLU A 68 -7.111 -9.719 -0.140 1.00 1.63 H new ATOM 0 HG3 GLU A 68 -7.242 -8.263 0.827 1.00 1.63 H new ATOM 715 N ILE A 69 -9.491 -5.510 -0.228 1.00 0.65 N ATOM 716 CA ILE A 69 -8.703 -4.292 -0.353 1.00 0.63 C ATOM 717 C ILE A 69 -9.064 -3.249 0.704 1.00 0.58 C ATOM 718 O ILE A 69 -8.180 -2.586 1.250 1.00 0.61 O ATOM 719 CB ILE A 69 -8.811 -3.707 -1.786 1.00 0.72 C ATOM 720 CG1 ILE A 69 -7.512 -3.019 -2.181 1.00 0.76 C ATOM 721 CG2 ILE A 69 -9.986 -2.743 -1.925 1.00 1.23 C ATOM 722 CD1 ILE A 69 -7.398 -2.784 -3.670 1.00 0.95 C ATOM 0 H ILE A 69 -10.284 -5.572 -0.866 1.00 0.65 H new ATOM 0 HA ILE A 69 -7.663 -4.566 -0.174 1.00 0.63 H new ATOM 0 HB ILE A 69 -8.992 -4.542 -2.463 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -7.441 -2.064 -1.661 1.00 0.76 H new ATOM 0 HG13 ILE A 69 -6.670 -3.626 -1.849 1.00 0.76 H new ATOM 0 HG21 ILE A 69 -10.022 -2.358 -2.944 1.00 1.23 H new ATOM 0 HG22 ILE A 69 -10.915 -3.267 -1.702 1.00 1.23 H new ATOM 0 HG23 ILE A 69 -9.861 -1.914 -1.229 1.00 1.23 H new ATOM 0 HD11 ILE A 69 -6.451 -2.291 -3.889 1.00 0.95 H new ATOM 0 HD12 ILE A 69 -7.439 -3.739 -4.193 1.00 0.95 H new ATOM 0 HD13 ILE A 69 -8.222 -2.152 -4.003 1.00 0.95 H new ATOM 734 N LEU A 70 -10.344 -3.114 1.024 1.00 0.60 N ATOM 735 CA LEU A 70 -10.732 -2.145 2.032 1.00 0.63 C ATOM 736 C LEU A 70 -10.490 -2.727 3.418 1.00 0.63 C ATOM 737 O LEU A 70 -10.120 -2.006 4.338 1.00 0.68 O ATOM 738 CB LEU A 70 -12.192 -1.647 1.848 1.00 0.77 C ATOM 739 CG LEU A 70 -13.345 -2.533 2.369 1.00 0.82 C ATOM 740 CD1 LEU A 70 -13.224 -3.953 1.864 1.00 1.13 C ATOM 741 CD2 LEU A 70 -13.416 -2.510 3.886 1.00 1.08 C ATOM 0 H LEU A 70 -11.110 -3.648 0.612 1.00 0.60 H new ATOM 0 HA LEU A 70 -10.108 -1.259 1.914 1.00 0.63 H new ATOM 0 HB2 LEU A 70 -12.275 -0.675 2.335 1.00 0.77 H new ATOM 0 HB3 LEU A 70 -12.355 -1.484 0.783 1.00 0.77 H new ATOM 0 HG LEU A 70 -14.273 -2.116 1.979 1.00 0.82 H new ATOM 0 HD11 LEU A 70 -14.052 -4.548 2.250 1.00 1.13 H new ATOM 0 HD12 LEU A 70 -13.253 -3.955 0.774 1.00 1.13 H new ATOM 0 HD13 LEU A 70 -12.280 -4.381 2.203 1.00 1.13 H new ATOM 0 HD21 LEU A 70 -14.237 -3.143 4.221 1.00 1.08 H new ATOM 0 HD22 LEU A 70 -12.479 -2.882 4.300 1.00 1.08 H new ATOM 0 HD23 LEU A 70 -13.583 -1.488 4.227 1.00 1.08 H new ATOM 753 N GLU A 71 -10.687 -4.041 3.560 1.00 0.64 N ATOM 754 CA GLU A 71 -10.487 -4.699 4.841 1.00 0.70 C ATOM 755 C GLU A 71 -9.006 -4.721 5.171 1.00 0.65 C ATOM 756 O GLU A 71 -8.608 -4.688 6.337 1.00 0.70 O ATOM 757 CB GLU A 71 -11.063 -6.115 4.819 1.00 0.85 C ATOM 758 CG GLU A 71 -10.933 -6.838 6.148 1.00 1.17 C ATOM 759 CD GLU A 71 -11.460 -6.020 7.312 1.00 1.22 C ATOM 760 OE1 GLU A 71 -12.696 -5.957 7.483 1.00 1.66 O ATOM 761 OE2 GLU A 71 -10.642 -5.437 8.060 1.00 1.61 O ATOM 0 H GLU A 71 -10.983 -4.661 2.806 1.00 0.64 H new ATOM 0 HA GLU A 71 -11.014 -4.142 5.615 1.00 0.70 H new ATOM 0 HB2 GLU A 71 -12.116 -6.067 4.541 1.00 0.85 H new ATOM 0 HB3 GLU A 71 -10.556 -6.694 4.047 1.00 0.85 H new ATOM 0 HG2 GLU A 71 -11.475 -7.783 6.098 1.00 1.17 H new ATOM 0 HG3 GLU A 71 -9.885 -7.081 6.324 1.00 1.17 H new ATOM 768 N LEU A 72 -8.192 -4.750 4.128 1.00 0.62 N ATOM 769 CA LEU A 72 -6.762 -4.619 4.285 1.00 0.68 C ATOM 770 C LEU A 72 -6.455 -3.328 5.030 1.00 0.67 C ATOM 771 O LEU A 72 -5.656 -3.302 5.960 1.00 0.74 O ATOM 772 CB LEU A 72 -6.073 -4.647 2.908 1.00 0.74 C ATOM 773 CG LEU A 72 -4.549 -4.454 2.895 1.00 0.92 C ATOM 774 CD1 LEU A 72 -3.948 -5.136 1.680 1.00 1.07 C ATOM 775 CD2 LEU A 72 -4.189 -2.976 2.872 1.00 1.01 C ATOM 0 H LEU A 72 -8.503 -4.864 3.163 1.00 0.62 H new ATOM 0 HA LEU A 72 -6.376 -5.456 4.866 1.00 0.68 H new ATOM 0 HB2 LEU A 72 -6.299 -5.602 2.434 1.00 0.74 H new ATOM 0 HB3 LEU A 72 -6.520 -3.870 2.288 1.00 0.74 H new ATOM 0 HG LEU A 72 -4.145 -4.900 3.804 1.00 0.92 H new ATOM 0 HD11 LEU A 72 -2.867 -4.993 1.680 1.00 1.07 H new ATOM 0 HD12 LEU A 72 -4.173 -6.202 1.713 1.00 1.07 H new ATOM 0 HD13 LEU A 72 -4.371 -4.703 0.773 1.00 1.07 H new ATOM 0 HD21 LEU A 72 -3.105 -2.866 2.863 1.00 1.01 H new ATOM 0 HD22 LEU A 72 -4.608 -2.513 1.978 1.00 1.01 H new ATOM 0 HD23 LEU A 72 -4.596 -2.489 3.758 1.00 1.01 H new ATOM 787 N MET A 73 -7.137 -2.264 4.647 1.00 0.70 N ATOM 788 CA MET A 73 -6.907 -0.973 5.255 1.00 0.82 C ATOM 789 C MET A 73 -7.696 -0.806 6.534 1.00 0.85 C ATOM 790 O MET A 73 -7.279 -0.075 7.413 1.00 1.02 O ATOM 791 CB MET A 73 -7.264 0.148 4.298 1.00 0.96 C ATOM 792 CG MET A 73 -6.258 0.322 3.187 1.00 0.98 C ATOM 793 SD MET A 73 -6.422 1.912 2.371 1.00 1.29 S ATOM 794 CE MET A 73 -6.470 3.010 3.788 1.00 0.76 C ATOM 0 H MET A 73 -7.852 -2.271 3.920 1.00 0.70 H new ATOM 0 HA MET A 73 -5.845 -0.923 5.494 1.00 0.82 H new ATOM 0 HB2 MET A 73 -8.244 -0.051 3.864 1.00 0.96 H new ATOM 0 HB3 MET A 73 -7.346 1.081 4.855 1.00 0.96 H new ATOM 0 HG2 MET A 73 -5.251 0.225 3.592 1.00 0.98 H new ATOM 0 HG3 MET A 73 -6.385 -0.476 2.455 1.00 0.98 H new ATOM 0 HE1 MET A 73 -7.481 3.398 3.913 1.00 0.76 H new ATOM 0 HE2 MET A 73 -6.178 2.461 4.684 1.00 0.76 H new ATOM 0 HE3 MET A 73 -5.780 3.839 3.630 1.00 0.76 H new ATOM 804 N ASN A 74 -8.825 -1.481 6.641 1.00 0.82 N ATOM 805 CA ASN A 74 -9.695 -1.311 7.796 1.00 0.94 C ATOM 806 C ASN A 74 -8.944 -1.630 9.086 1.00 0.92 C ATOM 807 O ASN A 74 -8.891 -0.810 10.000 1.00 1.00 O ATOM 808 CB ASN A 74 -10.938 -2.192 7.671 1.00 1.05 C ATOM 809 CG ASN A 74 -12.127 -1.616 8.415 1.00 1.26 C ATOM 810 OD1 ASN A 74 -12.227 -0.298 8.439 1.00 1.62 O flip ATOM 811 ND2 ASN A 74 -12.968 -2.353 8.934 1.00 1.88 N flip ATOM 0 H ASN A 74 -9.162 -2.149 5.948 1.00 0.82 H new ATOM 0 HA ASN A 74 -10.014 -0.269 7.831 1.00 0.94 H new ATOM 0 HB2 ASN A 74 -11.193 -2.310 6.618 1.00 1.05 H new ATOM 0 HB3 ASN A 74 -10.717 -3.187 8.058 1.00 1.05 H new ATOM 0 HD21 ASN A 74 -12.853 -3.366 8.893 1.00 1.88 H new ATOM 0 HD22 ASN A 74 -13.778 -1.950 9.404 1.00 1.88 H new ATOM 818 N GLU A 75 -8.353 -2.816 9.150 1.00 0.88 N ATOM 819 CA GLU A 75 -7.538 -3.196 10.304 1.00 0.95 C ATOM 820 C GLU A 75 -6.173 -2.484 10.348 1.00 0.85 C ATOM 821 O GLU A 75 -5.567 -2.392 11.414 1.00 0.90 O ATOM 822 CB GLU A 75 -7.335 -4.709 10.327 1.00 1.07 C ATOM 823 CG GLU A 75 -8.549 -5.466 10.836 1.00 1.66 C ATOM 824 CD GLU A 75 -8.882 -5.114 12.270 1.00 2.20 C ATOM 825 OE1 GLU A 75 -8.164 -5.580 13.179 1.00 2.59 O ATOM 826 OE2 GLU A 75 -9.858 -4.368 12.497 1.00 2.73 O ATOM 0 H GLU A 75 -8.420 -3.529 8.424 1.00 0.88 H new ATOM 0 HA GLU A 75 -8.087 -2.876 11.190 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -7.096 -5.053 9.321 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -6.477 -4.945 10.957 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -9.406 -5.244 10.201 1.00 1.66 H new ATOM 0 HG3 GLU A 75 -8.365 -6.538 10.760 1.00 1.66 H new ATOM 833 N TYR A 76 -5.680 -1.994 9.211 1.00 0.80 N ATOM 834 CA TYR A 76 -4.361 -1.339 9.186 1.00 0.80 C ATOM 835 C TYR A 76 -4.460 0.157 9.509 1.00 0.84 C ATOM 836 O TYR A 76 -3.497 0.766 9.978 1.00 1.09 O ATOM 837 CB TYR A 76 -3.673 -1.531 7.827 1.00 0.81 C ATOM 838 CG TYR A 76 -3.183 -2.942 7.549 1.00 0.80 C ATOM 839 CD1 TYR A 76 -3.498 -4.003 8.391 1.00 1.22 C ATOM 840 CD2 TYR A 76 -2.410 -3.209 6.423 1.00 1.28 C ATOM 841 CE1 TYR A 76 -3.059 -5.287 8.119 1.00 1.44 C ATOM 842 CE2 TYR A 76 -1.965 -4.489 6.148 1.00 1.65 C ATOM 843 CZ TYR A 76 -2.292 -5.525 6.998 1.00 1.51 C ATOM 844 OH TYR A 76 -1.859 -6.804 6.718 1.00 1.98 O ATOM 0 H TYR A 76 -6.157 -2.033 8.310 1.00 0.80 H new ATOM 0 HA TYR A 76 -3.759 -1.816 9.959 1.00 0.80 H new ATOM 0 HB2 TYR A 76 -4.370 -1.243 7.040 1.00 0.81 H new ATOM 0 HB3 TYR A 76 -2.825 -0.849 7.767 1.00 0.81 H new ATOM 0 HD1 TYR A 76 -4.095 -3.822 9.272 1.00 1.22 H new ATOM 0 HD2 TYR A 76 -2.153 -2.402 5.752 1.00 1.28 H new ATOM 0 HE1 TYR A 76 -3.316 -6.100 8.782 1.00 1.44 H new ATOM 0 HE2 TYR A 76 -1.364 -4.677 5.271 1.00 1.65 H new ATOM 0 HH TYR A 76 -0.909 -6.783 6.479 1.00 1.98 H new ATOM 854 N ASP A 77 -5.622 0.738 9.247 1.00 0.72 N ATOM 855 CA ASP A 77 -5.866 2.158 9.502 1.00 0.83 C ATOM 856 C ASP A 77 -6.113 2.402 10.989 1.00 1.13 C ATOM 857 O ASP A 77 -6.358 1.464 11.751 1.00 1.71 O ATOM 858 CB ASP A 77 -7.051 2.643 8.638 1.00 0.91 C ATOM 859 CG ASP A 77 -7.803 3.833 9.217 1.00 1.10 C ATOM 860 OD1 ASP A 77 -7.380 4.981 8.975 1.00 1.44 O ATOM 861 OD2 ASP A 77 -8.820 3.629 9.907 1.00 1.63 O ATOM 0 H ASP A 77 -6.422 0.244 8.853 1.00 0.72 H new ATOM 0 HA ASP A 77 -4.983 2.733 9.224 1.00 0.83 H new ATOM 0 HB2 ASP A 77 -6.679 2.910 7.649 1.00 0.91 H new ATOM 0 HB3 ASP A 77 -7.750 1.817 8.504 1.00 0.91 H new ATOM 866 N ARG A 78 -6.046 3.664 11.393 1.00 1.55 N ATOM 867 CA ARG A 78 -6.189 4.061 12.792 1.00 2.00 C ATOM 868 C ARG A 78 -7.642 4.007 13.279 1.00 1.95 C ATOM 869 O ARG A 78 -8.036 4.787 14.149 1.00 2.43 O ATOM 870 CB ARG A 78 -5.607 5.467 12.980 1.00 2.82 C ATOM 871 CG ARG A 78 -5.952 6.450 11.864 1.00 3.44 C ATOM 872 CD ARG A 78 -7.389 6.939 11.942 1.00 3.60 C ATOM 873 NE ARG A 78 -7.716 7.819 10.823 1.00 3.94 N ATOM 874 CZ ARG A 78 -8.735 8.678 10.814 1.00 4.74 C ATOM 875 NH1 ARG A 78 -9.541 8.782 11.862 1.00 5.29 N ATOM 876 NH2 ARG A 78 -8.933 9.449 9.756 1.00 5.31 N ATOM 0 H ARG A 78 -5.890 4.447 10.758 1.00 1.55 H new ATOM 0 HA ARG A 78 -5.637 3.344 13.400 1.00 2.00 H new ATOM 0 HB2 ARG A 78 -5.966 5.871 13.927 1.00 2.82 H new ATOM 0 HB3 ARG A 78 -4.522 5.390 13.057 1.00 2.82 H new ATOM 0 HG2 ARG A 78 -5.278 7.305 11.916 1.00 3.44 H new ATOM 0 HG3 ARG A 78 -5.786 5.971 10.899 1.00 3.44 H new ATOM 0 HD2 ARG A 78 -8.066 6.084 11.944 1.00 3.60 H new ATOM 0 HD3 ARG A 78 -7.543 7.470 12.881 1.00 3.60 H new ATOM 0 HE ARG A 78 -7.125 7.773 9.993 1.00 3.94 H new ATOM 0 HH11 ARG A 78 -9.384 8.201 12.686 1.00 5.29 H new ATOM 0 HH12 ARG A 78 -10.318 9.443 11.844 1.00 5.29 H new ATOM 0 HH21 ARG A 78 -8.307 9.384 8.953 1.00 5.31 H new ATOM 0 HH22 ARG A 78 -9.711 10.108 9.744 1.00 5.31 H new ATOM 890 N GLU A 79 -8.419 3.073 12.729 1.00 2.29 N ATOM 891 CA GLU A 79 -9.800 2.834 13.154 1.00 2.94 C ATOM 892 C GLU A 79 -10.698 4.026 12.830 1.00 3.08 C ATOM 893 O GLU A 79 -11.723 4.239 13.482 1.00 3.90 O ATOM 894 CB GLU A 79 -9.853 2.530 14.655 1.00 3.83 C ATOM 895 CG GLU A 79 -9.036 1.313 15.058 1.00 4.30 C ATOM 896 CD GLU A 79 -8.896 1.190 16.556 1.00 5.26 C ATOM 897 OE1 GLU A 79 -7.939 1.758 17.125 1.00 5.89 O ATOM 898 OE2 GLU A 79 -9.741 0.512 17.175 1.00 5.65 O ATOM 0 H GLU A 79 -8.109 2.460 11.975 1.00 2.29 H new ATOM 0 HA GLU A 79 -10.171 1.971 12.601 1.00 2.94 H new ATOM 0 HB2 GLU A 79 -9.492 3.398 15.206 1.00 3.83 H new ATOM 0 HB3 GLU A 79 -10.891 2.374 14.949 1.00 3.83 H new ATOM 0 HG2 GLU A 79 -9.509 0.413 14.664 1.00 4.30 H new ATOM 0 HG3 GLU A 79 -8.046 1.376 14.606 1.00 4.30 H new ATOM 905 N GLY A 80 -10.334 4.785 11.811 1.00 2.54 N ATOM 906 CA GLY A 80 -11.101 5.963 11.465 1.00 3.03 C ATOM 907 C GLY A 80 -11.444 6.024 9.993 1.00 2.53 C ATOM 908 O GLY A 80 -12.084 6.977 9.544 1.00 3.03 O ATOM 0 H GLY A 80 -9.523 4.608 11.218 1.00 2.54 H new ATOM 0 HA2 GLY A 80 -12.021 5.977 12.049 1.00 3.03 H new ATOM 0 HA3 GLY A 80 -10.535 6.853 11.739 1.00 3.03 H new ATOM 912 N ASN A 81 -11.016 5.008 9.248 1.00 1.95 N ATOM 913 CA ASN A 81 -11.242 4.943 7.805 1.00 2.28 C ATOM 914 C ASN A 81 -10.608 6.142 7.121 1.00 1.77 C ATOM 915 O ASN A 81 -11.195 6.752 6.225 1.00 2.29 O ATOM 916 CB ASN A 81 -12.742 4.869 7.477 1.00 3.16 C ATOM 917 CG ASN A 81 -13.365 3.545 7.878 1.00 4.17 C ATOM 918 OD1 ASN A 81 -12.697 2.511 7.896 1.00 4.83 O ATOM 919 ND2 ASN A 81 -14.655 3.560 8.187 1.00 4.72 N ATOM 0 H ASN A 81 -10.505 4.210 9.624 1.00 1.95 H new ATOM 0 HA ASN A 81 -10.774 4.033 7.430 1.00 2.28 H new ATOM 0 HB2 ASN A 81 -13.262 5.680 7.988 1.00 3.16 H new ATOM 0 HB3 ASN A 81 -12.884 5.023 6.407 1.00 3.16 H new ATOM 0 HD21 ASN A 81 -15.126 2.695 8.451 1.00 4.72 H new ATOM 0 HD22 ASN A 81 -15.176 4.437 8.161 1.00 4.72 H new ATOM 926 N GLY A 82 -9.404 6.478 7.552 1.00 1.33 N ATOM 927 CA GLY A 82 -8.701 7.598 6.978 1.00 1.30 C ATOM 928 C GLY A 82 -7.696 7.151 5.950 1.00 1.00 C ATOM 929 O GLY A 82 -8.060 6.761 4.843 1.00 1.04 O ATOM 0 H GLY A 82 -8.901 5.991 8.293 1.00 1.33 H new ATOM 0 HA2 GLY A 82 -9.416 8.280 6.517 1.00 1.30 H new ATOM 0 HA3 GLY A 82 -8.194 8.153 7.767 1.00 1.30 H new ATOM 933 N TYR A 83 -6.429 7.191 6.310 1.00 0.83 N ATOM 934 CA TYR A 83 -5.383 6.749 5.408 1.00 0.60 C ATOM 935 C TYR A 83 -4.331 5.968 6.166 1.00 0.51 C ATOM 936 O TYR A 83 -4.277 5.996 7.395 1.00 0.62 O ATOM 937 CB TYR A 83 -4.681 7.914 4.707 1.00 0.66 C ATOM 938 CG TYR A 83 -5.584 9.017 4.195 1.00 0.95 C ATOM 939 CD1 TYR A 83 -6.162 8.941 2.934 1.00 1.52 C ATOM 940 CD2 TYR A 83 -5.879 10.120 4.985 1.00 1.22 C ATOM 941 CE1 TYR A 83 -7.001 9.936 2.476 1.00 2.23 C ATOM 942 CE2 TYR A 83 -6.721 11.117 4.535 1.00 1.81 C ATOM 943 CZ TYR A 83 -7.208 11.057 3.236 1.00 2.34 C ATOM 944 OH TYR A 83 -8.126 12.006 2.826 1.00 3.05 O ATOM 0 H TYR A 83 -6.099 7.523 7.216 1.00 0.83 H new ATOM 0 HA TYR A 83 -5.871 6.128 4.657 1.00 0.60 H new ATOM 0 HB2 TYR A 83 -3.963 8.351 5.401 1.00 0.66 H new ATOM 0 HB3 TYR A 83 -4.111 7.517 3.867 1.00 0.66 H new ATOM 0 HD1 TYR A 83 -5.951 8.090 2.303 1.00 1.52 H new ATOM 0 HD2 TYR A 83 -5.442 10.199 5.969 1.00 1.22 H new ATOM 0 HE1 TYR A 83 -7.493 9.831 1.521 1.00 2.23 H new ATOM 0 HE2 TYR A 83 -6.998 11.934 5.185 1.00 1.81 H new ATOM 0 HH TYR A 83 -8.153 12.738 3.477 1.00 3.05 H new ATOM 954 N ILE A 84 -3.499 5.283 5.418 1.00 0.42 N ATOM 955 CA ILE A 84 -2.347 4.606 5.972 1.00 0.41 C ATOM 956 C ILE A 84 -1.088 5.391 5.635 1.00 0.38 C ATOM 957 O ILE A 84 -1.104 6.255 4.750 1.00 0.42 O ATOM 958 CB ILE A 84 -2.231 3.166 5.442 1.00 0.51 C ATOM 959 CG1 ILE A 84 -2.221 3.163 3.909 1.00 0.62 C ATOM 960 CG2 ILE A 84 -3.368 2.309 5.985 1.00 0.64 C ATOM 961 CD1 ILE A 84 -2.416 1.797 3.304 1.00 0.72 C ATOM 0 H ILE A 84 -3.600 5.178 4.408 1.00 0.42 H new ATOM 0 HA ILE A 84 -2.468 4.551 7.054 1.00 0.41 H new ATOM 0 HB ILE A 84 -1.290 2.737 5.787 1.00 0.51 H new ATOM 0 HG12 ILE A 84 -3.007 3.826 3.548 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -1.273 3.573 3.560 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -3.273 1.293 5.602 1.00 0.64 H new ATOM 0 HG22 ILE A 84 -3.323 2.292 7.074 1.00 0.64 H new ATOM 0 HG23 ILE A 84 -4.323 2.728 5.668 1.00 0.64 H new ATOM 0 HD11 ILE A 84 -2.397 1.874 2.217 1.00 0.72 H new ATOM 0 HD12 ILE A 84 -1.616 1.135 3.634 1.00 0.72 H new ATOM 0 HD13 ILE A 84 -3.376 1.392 3.622 1.00 0.72 H new ATOM 973 N GLY A 85 -0.002 5.085 6.320 1.00 0.40 N ATOM 974 CA GLY A 85 1.220 5.837 6.143 1.00 0.42 C ATOM 975 C GLY A 85 2.228 5.091 5.300 1.00 0.37 C ATOM 976 O GLY A 85 2.042 3.911 5.007 1.00 0.37 O ATOM 0 H GLY A 85 0.057 4.326 6.999 1.00 0.40 H new ATOM 0 HA2 GLY A 85 0.992 6.794 5.673 1.00 0.42 H new ATOM 0 HA3 GLY A 85 1.655 6.057 7.118 1.00 0.42 H new ATOM 980 N PHE A 86 3.275 5.787 4.879 1.00 0.38 N ATOM 981 CA PHE A 86 4.303 5.203 4.039 1.00 0.35 C ATOM 982 C PHE A 86 4.875 3.929 4.662 1.00 0.40 C ATOM 983 O PHE A 86 5.116 2.939 3.968 1.00 0.43 O ATOM 984 CB PHE A 86 5.418 6.221 3.804 1.00 0.39 C ATOM 985 CG PHE A 86 6.586 5.636 3.081 1.00 0.43 C ATOM 986 CD1 PHE A 86 6.574 5.538 1.703 1.00 0.48 C ATOM 987 CD2 PHE A 86 7.706 5.223 3.774 1.00 0.61 C ATOM 988 CE1 PHE A 86 7.663 5.040 1.030 1.00 0.58 C ATOM 989 CE2 PHE A 86 8.792 4.721 3.108 1.00 0.71 C ATOM 990 CZ PHE A 86 8.715 4.479 1.758 1.00 0.65 C ATOM 0 H PHE A 86 3.432 6.768 5.111 1.00 0.38 H new ATOM 0 HA PHE A 86 3.850 4.933 3.085 1.00 0.35 H new ATOM 0 HB2 PHE A 86 5.024 7.060 3.231 1.00 0.39 H new ATOM 0 HB3 PHE A 86 5.751 6.618 4.763 1.00 0.39 H new ATOM 0 HD1 PHE A 86 5.702 5.855 1.151 1.00 0.48 H new ATOM 0 HD2 PHE A 86 7.726 5.296 4.851 1.00 0.61 H new ATOM 0 HE1 PHE A 86 7.705 5.082 -0.048 1.00 0.58 H new ATOM 0 HE2 PHE A 86 9.707 4.516 3.643 1.00 0.71 H new ATOM 0 HZ PHE A 86 9.456 3.865 1.267 1.00 0.65 H new ATOM 1000 N ASP A 87 5.073 3.957 5.973 1.00 0.47 N ATOM 1001 CA ASP A 87 5.612 2.809 6.691 1.00 0.57 C ATOM 1002 C ASP A 87 4.659 1.618 6.616 1.00 0.56 C ATOM 1003 O ASP A 87 5.095 0.468 6.650 1.00 0.68 O ATOM 1004 CB ASP A 87 5.909 3.172 8.151 1.00 0.71 C ATOM 1005 CG ASP A 87 4.719 3.777 8.869 1.00 1.38 C ATOM 1006 OD1 ASP A 87 4.461 4.987 8.679 1.00 1.82 O ATOM 1007 OD2 ASP A 87 4.049 3.063 9.636 1.00 2.13 O ATOM 0 H ASP A 87 4.868 4.764 6.562 1.00 0.47 H new ATOM 0 HA ASP A 87 6.548 2.523 6.211 1.00 0.57 H new ATOM 0 HB2 ASP A 87 6.230 2.277 8.683 1.00 0.71 H new ATOM 0 HB3 ASP A 87 6.740 3.876 8.182 1.00 0.71 H new ATOM 1012 N ASP A 88 3.366 1.893 6.485 1.00 0.52 N ATOM 1013 CA ASP A 88 2.379 0.832 6.312 1.00 0.58 C ATOM 1014 C ASP A 88 2.465 0.284 4.901 1.00 0.59 C ATOM 1015 O ASP A 88 2.433 -0.923 4.692 1.00 0.80 O ATOM 1016 CB ASP A 88 0.953 1.332 6.568 1.00 0.64 C ATOM 1017 CG ASP A 88 0.709 1.735 8.003 1.00 1.27 C ATOM 1018 OD1 ASP A 88 0.712 0.849 8.883 1.00 1.21 O ATOM 1019 OD2 ASP A 88 0.490 2.939 8.255 1.00 2.13 O ATOM 0 H ASP A 88 2.978 2.836 6.495 1.00 0.52 H new ATOM 0 HA ASP A 88 2.602 0.052 7.040 1.00 0.58 H new ATOM 0 HB2 ASP A 88 0.753 2.185 5.919 1.00 0.64 H new ATOM 0 HB3 ASP A 88 0.246 0.549 6.293 1.00 0.64 H new ATOM 1024 N PHE A 89 2.608 1.193 3.940 1.00 0.45 N ATOM 1025 CA PHE A 89 2.689 0.843 2.532 1.00 0.45 C ATOM 1026 C PHE A 89 3.883 -0.072 2.296 1.00 0.45 C ATOM 1027 O PHE A 89 3.836 -1.010 1.498 1.00 0.46 O ATOM 1028 CB PHE A 89 2.826 2.129 1.714 1.00 0.44 C ATOM 1029 CG PHE A 89 3.012 1.907 0.248 1.00 0.46 C ATOM 1030 CD1 PHE A 89 1.950 1.485 -0.525 1.00 0.55 C ATOM 1031 CD2 PHE A 89 4.239 2.113 -0.350 1.00 0.46 C ATOM 1032 CE1 PHE A 89 2.104 1.272 -1.874 1.00 0.60 C ATOM 1033 CE2 PHE A 89 4.404 1.903 -1.702 1.00 0.50 C ATOM 1034 CZ PHE A 89 3.377 1.507 -2.467 1.00 0.56 C ATOM 0 H PHE A 89 2.671 2.195 4.120 1.00 0.45 H new ATOM 0 HA PHE A 89 1.787 0.314 2.224 1.00 0.45 H new ATOM 0 HB2 PHE A 89 1.936 2.740 1.867 1.00 0.44 H new ATOM 0 HB3 PHE A 89 3.674 2.699 2.094 1.00 0.44 H new ATOM 0 HD1 PHE A 89 0.987 1.320 -0.065 1.00 0.55 H new ATOM 0 HD2 PHE A 89 5.077 2.442 0.247 1.00 0.46 H new ATOM 0 HE1 PHE A 89 1.273 0.932 -2.474 1.00 0.60 H new ATOM 0 HE2 PHE A 89 5.374 2.060 -2.151 1.00 0.50 H new ATOM 0 HZ PHE A 89 3.515 1.367 -3.529 1.00 0.56 H new ATOM 1044 N LEU A 90 4.942 0.216 3.024 1.00 0.45 N ATOM 1045 CA LEU A 90 6.168 -0.553 2.969 1.00 0.44 C ATOM 1046 C LEU A 90 5.947 -1.977 3.432 1.00 0.43 C ATOM 1047 O LEU A 90 6.400 -2.926 2.796 1.00 0.46 O ATOM 1048 CB LEU A 90 7.180 0.108 3.876 1.00 0.46 C ATOM 1049 CG LEU A 90 8.518 0.408 3.222 1.00 0.60 C ATOM 1050 CD1 LEU A 90 9.292 1.429 4.031 1.00 1.41 C ATOM 1051 CD2 LEU A 90 9.329 -0.870 3.072 1.00 1.14 C ATOM 0 H LEU A 90 4.976 0.999 3.677 1.00 0.45 H new ATOM 0 HA LEU A 90 6.521 -0.583 1.938 1.00 0.44 H new ATOM 0 HB2 LEU A 90 6.757 1.040 4.251 1.00 0.46 H new ATOM 0 HB3 LEU A 90 7.349 -0.536 4.739 1.00 0.46 H new ATOM 0 HG LEU A 90 8.331 0.824 2.232 1.00 0.60 H new ATOM 0 HD11 LEU A 90 10.247 1.630 3.545 1.00 1.41 H new ATOM 0 HD12 LEU A 90 8.717 2.353 4.097 1.00 1.41 H new ATOM 0 HD13 LEU A 90 9.469 1.040 5.034 1.00 1.41 H new ATOM 0 HD21 LEU A 90 10.285 -0.641 2.602 1.00 1.14 H new ATOM 0 HD22 LEU A 90 9.503 -1.308 4.055 1.00 1.14 H new ATOM 0 HD23 LEU A 90 8.780 -1.578 2.451 1.00 1.14 H new ATOM 1063 N ASP A 91 5.221 -2.110 4.528 1.00 0.45 N ATOM 1064 CA ASP A 91 5.013 -3.398 5.170 1.00 0.50 C ATOM 1065 C ASP A 91 4.085 -4.267 4.349 1.00 0.52 C ATOM 1066 O ASP A 91 3.809 -5.408 4.693 1.00 0.59 O ATOM 1067 CB ASP A 91 4.461 -3.195 6.568 1.00 0.56 C ATOM 1068 CG ASP A 91 4.532 -4.452 7.413 1.00 1.14 C ATOM 1069 OD1 ASP A 91 5.634 -5.041 7.536 1.00 1.85 O ATOM 1070 OD2 ASP A 91 3.486 -4.881 7.934 1.00 1.84 O ATOM 0 H ASP A 91 4.760 -1.331 4.998 1.00 0.45 H new ATOM 0 HA ASP A 91 5.972 -3.910 5.242 1.00 0.50 H new ATOM 0 HB2 ASP A 91 5.017 -2.398 7.062 1.00 0.56 H new ATOM 0 HB3 ASP A 91 3.424 -2.865 6.501 1.00 0.56 H new ATOM 1075 N ILE A 92 3.598 -3.691 3.274 1.00 0.51 N ATOM 1076 CA ILE A 92 2.760 -4.367 2.308 1.00 0.55 C ATOM 1077 C ILE A 92 3.605 -4.908 1.177 1.00 0.53 C ATOM 1078 O ILE A 92 3.368 -5.999 0.657 1.00 0.60 O ATOM 1079 CB ILE A 92 1.749 -3.359 1.786 1.00 0.58 C ATOM 1080 CG1 ILE A 92 0.927 -2.865 2.960 1.00 0.65 C ATOM 1081 CG2 ILE A 92 0.875 -3.956 0.694 1.00 0.62 C ATOM 1082 CD1 ILE A 92 -0.048 -1.759 2.614 1.00 1.30 C ATOM 0 H ILE A 92 3.778 -2.715 3.040 1.00 0.51 H new ATOM 0 HA ILE A 92 2.244 -5.209 2.770 1.00 0.55 H new ATOM 0 HB ILE A 92 2.269 -2.519 1.326 1.00 0.58 H new ATOM 0 HG12 ILE A 92 0.373 -3.704 3.380 1.00 0.65 H new ATOM 0 HG13 ILE A 92 1.603 -2.508 3.738 1.00 0.65 H new ATOM 0 HG21 ILE A 92 0.165 -3.206 0.346 1.00 0.62 H new ATOM 0 HG22 ILE A 92 1.501 -4.277 -0.138 1.00 0.62 H new ATOM 0 HG23 ILE A 92 0.332 -4.813 1.091 1.00 0.62 H new ATOM 0 HD11 ILE A 92 -0.596 -1.464 3.509 1.00 1.30 H new ATOM 0 HD12 ILE A 92 0.499 -0.901 2.223 1.00 1.30 H new ATOM 0 HD13 ILE A 92 -0.750 -2.115 1.860 1.00 1.30 H new ATOM 1094 N MET A 93 4.616 -4.150 0.830 1.00 0.47 N ATOM 1095 CA MET A 93 5.596 -4.598 -0.127 1.00 0.48 C ATOM 1096 C MET A 93 6.519 -5.601 0.544 1.00 0.49 C ATOM 1097 O MET A 93 7.196 -6.383 -0.114 1.00 0.55 O ATOM 1098 CB MET A 93 6.354 -3.406 -0.677 1.00 0.50 C ATOM 1099 CG MET A 93 5.430 -2.392 -1.325 1.00 0.61 C ATOM 1100 SD MET A 93 6.330 -1.169 -2.284 1.00 0.57 S ATOM 1101 CE MET A 93 7.185 -2.260 -3.422 1.00 0.63 C ATOM 0 H MET A 93 4.782 -3.214 1.199 1.00 0.47 H new ATOM 0 HA MET A 93 5.112 -5.093 -0.969 1.00 0.48 H new ATOM 0 HB2 MET A 93 6.909 -2.927 0.129 1.00 0.50 H new ATOM 0 HB3 MET A 93 7.086 -3.748 -1.409 1.00 0.50 H new ATOM 0 HG2 MET A 93 4.722 -2.910 -1.972 1.00 0.61 H new ATOM 0 HG3 MET A 93 4.847 -1.889 -0.553 1.00 0.61 H new ATOM 0 HE1 MET A 93 7.220 -1.800 -4.410 1.00 0.63 H new ATOM 0 HE2 MET A 93 8.200 -2.434 -3.066 1.00 0.63 H new ATOM 0 HE3 MET A 93 6.654 -3.210 -3.483 1.00 0.63 H new ATOM 1111 N THR A 94 6.533 -5.567 1.870 1.00 0.48 N ATOM 1112 CA THR A 94 7.182 -6.599 2.656 1.00 0.54 C ATOM 1113 C THR A 94 6.164 -7.652 3.083 1.00 0.61 C ATOM 1114 O THR A 94 6.525 -8.777 3.409 1.00 0.74 O ATOM 1115 CB THR A 94 7.863 -6.015 3.911 1.00 0.59 C ATOM 1116 OG1 THR A 94 6.883 -5.474 4.795 1.00 0.64 O ATOM 1117 CG2 THR A 94 8.855 -4.933 3.527 1.00 0.60 C ATOM 0 H THR A 94 6.098 -4.829 2.424 1.00 0.48 H new ATOM 0 HA THR A 94 7.948 -7.054 2.028 1.00 0.54 H new ATOM 0 HB THR A 94 8.398 -6.820 4.415 1.00 0.59 H new ATOM 0 HG1 THR A 94 7.299 -5.268 5.658 1.00 0.64 H new ATOM 0 HG21 THR A 94 9.324 -4.534 4.426 1.00 0.60 H new ATOM 0 HG22 THR A 94 9.620 -5.355 2.875 1.00 0.60 H new ATOM 0 HG23 THR A 94 8.334 -4.131 3.003 1.00 0.60 H new ATOM 1125 N GLU A 95 4.885 -7.273 3.060 1.00 0.58 N ATOM 1126 CA GLU A 95 3.798 -8.131 3.533 1.00 0.68 C ATOM 1127 C GLU A 95 3.874 -9.502 2.901 1.00 0.71 C ATOM 1128 O GLU A 95 4.076 -10.514 3.577 1.00 0.79 O ATOM 1129 CB GLU A 95 2.435 -7.512 3.218 1.00 0.72 C ATOM 1130 CG GLU A 95 1.246 -8.334 3.686 1.00 0.92 C ATOM 1131 CD GLU A 95 1.238 -8.558 5.183 1.00 1.32 C ATOM 1132 OE1 GLU A 95 0.661 -7.728 5.917 1.00 1.67 O ATOM 1133 OE2 GLU A 95 1.808 -9.571 5.634 1.00 2.09 O ATOM 0 H GLU A 95 4.574 -6.365 2.714 1.00 0.58 H new ATOM 0 HA GLU A 95 3.910 -8.227 4.613 1.00 0.68 H new ATOM 0 HB2 GLU A 95 2.383 -6.526 3.679 1.00 0.72 H new ATOM 0 HB3 GLU A 95 2.357 -7.365 2.141 1.00 0.72 H new ATOM 0 HG2 GLU A 95 0.325 -7.830 3.394 1.00 0.92 H new ATOM 0 HG3 GLU A 95 1.256 -9.299 3.179 1.00 0.92 H new ATOM 1140 N LYS A 96 3.772 -9.510 1.589 1.00 0.68 N ATOM 1141 CA LYS A 96 3.599 -10.739 0.856 1.00 0.75 C ATOM 1142 C LYS A 96 4.865 -11.610 0.842 1.00 0.77 C ATOM 1143 O LYS A 96 4.787 -12.800 0.557 1.00 0.90 O ATOM 1144 CB LYS A 96 3.107 -10.433 -0.570 1.00 0.78 C ATOM 1145 CG LYS A 96 3.887 -9.328 -1.276 1.00 0.75 C ATOM 1146 CD LYS A 96 5.287 -9.783 -1.635 1.00 0.89 C ATOM 1147 CE LYS A 96 6.250 -8.622 -1.769 1.00 0.80 C ATOM 1148 NZ LYS A 96 6.206 -8.001 -3.117 1.00 1.16 N ATOM 0 H LYS A 96 3.807 -8.672 1.008 1.00 0.68 H new ATOM 0 HA LYS A 96 2.842 -11.327 1.374 1.00 0.75 H new ATOM 0 HB2 LYS A 96 3.167 -11.343 -1.167 1.00 0.78 H new ATOM 0 HB3 LYS A 96 2.055 -10.150 -0.527 1.00 0.78 H new ATOM 0 HG2 LYS A 96 3.357 -9.027 -2.180 1.00 0.75 H new ATOM 0 HG3 LYS A 96 3.942 -8.450 -0.632 1.00 0.75 H new ATOM 0 HD2 LYS A 96 5.652 -10.469 -0.870 1.00 0.89 H new ATOM 0 HD3 LYS A 96 5.257 -10.338 -2.573 1.00 0.89 H new ATOM 0 HE2 LYS A 96 6.013 -7.869 -1.017 1.00 0.80 H new ATOM 0 HE3 LYS A 96 7.263 -8.969 -1.565 1.00 0.80 H new ATOM 0 HZ1 LYS A 96 6.882 -7.212 -3.158 1.00 1.16 H new ATOM 0 HZ2 LYS A 96 6.458 -8.711 -3.834 1.00 1.16 H new ATOM 0 HZ3 LYS A 96 5.247 -7.645 -3.304 1.00 1.16 H new ATOM 1162 N ILE A 97 6.030 -11.016 1.130 1.00 0.72 N ATOM 1163 CA ILE A 97 7.283 -11.782 1.151 1.00 0.78 C ATOM 1164 C ILE A 97 7.658 -12.225 2.560 1.00 0.86 C ATOM 1165 O ILE A 97 8.281 -13.270 2.748 1.00 0.97 O ATOM 1166 CB ILE A 97 8.478 -11.025 0.523 1.00 0.78 C ATOM 1167 CG1 ILE A 97 8.562 -9.575 1.005 1.00 0.73 C ATOM 1168 CG2 ILE A 97 8.431 -11.088 -0.994 1.00 0.90 C ATOM 1169 CD1 ILE A 97 9.334 -9.422 2.295 1.00 0.79 C ATOM 0 H ILE A 97 6.132 -10.025 1.348 1.00 0.72 H new ATOM 0 HA ILE A 97 7.082 -12.659 0.536 1.00 0.78 H new ATOM 0 HB ILE A 97 9.384 -11.530 0.859 1.00 0.78 H new ATOM 0 HG12 ILE A 97 9.034 -8.968 0.232 1.00 0.73 H new ATOM 0 HG13 ILE A 97 7.553 -9.186 1.144 1.00 0.73 H new ATOM 0 HG21 ILE A 97 9.283 -10.548 -1.407 1.00 0.90 H new ATOM 0 HG22 ILE A 97 8.470 -12.129 -1.316 1.00 0.90 H new ATOM 0 HG23 ILE A 97 7.506 -10.633 -1.349 1.00 0.90 H new ATOM 0 HD11 ILE A 97 9.357 -8.371 2.583 1.00 0.79 H new ATOM 0 HD12 ILE A 97 8.850 -10.003 3.080 1.00 0.79 H new ATOM 0 HD13 ILE A 97 10.353 -9.782 2.154 1.00 0.79 H new ATOM 1181 N LYS A 98 7.290 -11.428 3.546 1.00 0.93 N ATOM 1182 CA LYS A 98 7.605 -11.738 4.929 1.00 1.13 C ATOM 1183 C LYS A 98 6.702 -12.862 5.416 1.00 1.19 C ATOM 1184 O LYS A 98 7.130 -13.732 6.173 1.00 1.39 O ATOM 1185 CB LYS A 98 7.466 -10.474 5.783 1.00 1.33 C ATOM 1186 CG LYS A 98 6.652 -10.638 7.054 1.00 1.54 C ATOM 1187 CD LYS A 98 6.074 -9.303 7.487 1.00 1.29 C ATOM 1188 CE LYS A 98 5.260 -8.681 6.360 1.00 1.14 C ATOM 1189 NZ LYS A 98 4.583 -7.423 6.778 1.00 1.56 N ATOM 0 H LYS A 98 6.772 -10.559 3.415 1.00 0.93 H new ATOM 0 HA LYS A 98 8.636 -12.081 5.015 1.00 1.13 H new ATOM 0 HB2 LYS A 98 8.463 -10.125 6.052 1.00 1.33 H new ATOM 0 HB3 LYS A 98 7.008 -9.693 5.176 1.00 1.33 H new ATOM 0 HG2 LYS A 98 5.847 -11.354 6.888 1.00 1.54 H new ATOM 0 HG3 LYS A 98 7.281 -11.044 7.847 1.00 1.54 H new ATOM 0 HD2 LYS A 98 5.443 -9.441 8.365 1.00 1.29 H new ATOM 0 HD3 LYS A 98 6.880 -8.628 7.776 1.00 1.29 H new ATOM 0 HE2 LYS A 98 5.915 -8.474 5.514 1.00 1.14 H new ATOM 0 HE3 LYS A 98 4.512 -9.396 6.017 1.00 1.14 H new ATOM 0 HZ1 LYS A 98 4.288 -6.891 5.935 1.00 1.56 H new ATOM 0 HZ2 LYS A 98 3.747 -7.653 7.352 1.00 1.56 H new ATOM 0 HZ3 LYS A 98 5.240 -6.845 7.340 1.00 1.56 H new ATOM 1203 N ASN A 99 5.463 -12.849 4.950 1.00 1.11 N ATOM 1204 CA ASN A 99 4.551 -13.954 5.188 1.00 1.24 C ATOM 1205 C ASN A 99 4.344 -14.682 3.874 1.00 1.27 C ATOM 1206 O ASN A 99 3.239 -15.097 3.528 1.00 1.57 O ATOM 1207 CB ASN A 99 3.223 -13.445 5.760 1.00 1.30 C ATOM 1208 CG ASN A 99 2.461 -14.501 6.557 1.00 1.53 C ATOM 1209 OD1 ASN A 99 2.522 -15.751 6.130 1.00 1.97 O flip ATOM 1210 ND2 ASN A 99 1.812 -14.185 7.553 1.00 1.86 N flip ATOM 0 H ASN A 99 5.067 -12.084 4.404 1.00 1.11 H new ATOM 0 HA ASN A 99 4.971 -14.640 5.924 1.00 1.24 H new ATOM 0 HB2 ASN A 99 3.418 -12.586 6.403 1.00 1.30 H new ATOM 0 HB3 ASN A 99 2.594 -13.094 4.942 1.00 1.30 H new ATOM 0 HD21 ASN A 99 1.785 -13.212 7.857 1.00 1.86 H new ATOM 0 HD22 ASN A 99 1.301 -14.896 8.075 1.00 1.86 H new ATOM 1217 N ARG A 100 5.443 -14.847 3.151 1.00 1.20 N ATOM 1218 CA ARG A 100 5.419 -15.449 1.828 1.00 1.28 C ATOM 1219 C ARG A 100 5.166 -16.948 1.917 1.00 1.61 C ATOM 1220 O ARG A 100 4.796 -17.590 0.932 1.00 1.75 O ATOM 1221 CB ARG A 100 6.743 -15.189 1.116 1.00 1.26 C ATOM 1222 CG ARG A 100 6.755 -15.606 -0.340 1.00 1.58 C ATOM 1223 CD ARG A 100 7.913 -14.971 -1.091 1.00 1.70 C ATOM 1224 NE ARG A 100 9.211 -15.345 -0.536 1.00 2.35 N ATOM 1225 CZ ARG A 100 10.273 -15.653 -1.274 1.00 2.88 C ATOM 1226 NH1 ARG A 100 10.174 -15.708 -2.598 1.00 2.86 N ATOM 1227 NH2 ARG A 100 11.429 -15.917 -0.679 1.00 3.81 N ATOM 0 H ARG A 100 6.373 -14.568 3.465 1.00 1.20 H new ATOM 0 HA ARG A 100 4.606 -14.996 1.260 1.00 1.28 H new ATOM 0 HB2 ARG A 100 6.975 -14.126 1.180 1.00 1.26 H new ATOM 0 HB3 ARG A 100 7.536 -15.721 1.642 1.00 1.26 H new ATOM 0 HG2 ARG A 100 6.827 -16.691 -0.408 1.00 1.58 H new ATOM 0 HG3 ARG A 100 5.814 -15.319 -0.810 1.00 1.58 H new ATOM 0 HD2 ARG A 100 7.870 -15.269 -2.139 1.00 1.70 H new ATOM 0 HD3 ARG A 100 7.809 -13.886 -1.064 1.00 1.70 H new ATOM 0 HE ARG A 100 9.309 -15.372 0.479 1.00 2.35 H new ATOM 0 HH11 ARG A 100 9.281 -15.514 -3.051 1.00 2.86 H new ATOM 0 HH12 ARG A 100 10.991 -15.945 -3.161 1.00 2.86 H new ATOM 0 HH21 ARG A 100 11.499 -15.883 0.338 1.00 3.81 H new ATOM 0 HH22 ARG A 100 12.248 -16.154 -1.239 1.00 3.81 H new ATOM 1241 N ASP A 101 5.361 -17.495 3.104 1.00 2.03 N ATOM 1242 CA ASP A 101 5.244 -18.925 3.307 1.00 2.53 C ATOM 1243 C ASP A 101 4.229 -19.223 4.397 1.00 2.92 C ATOM 1244 O ASP A 101 3.097 -19.623 4.060 1.00 3.13 O ATOM 1245 CB ASP A 101 6.604 -19.515 3.673 1.00 3.31 C ATOM 1246 CG ASP A 101 6.593 -21.027 3.683 1.00 3.89 C ATOM 1247 OD1 ASP A 101 6.724 -21.638 2.602 1.00 4.02 O ATOM 1248 OD2 ASP A 101 6.441 -21.612 4.776 1.00 4.34 O ATOM 1249 OXT ASP A 101 4.551 -19.014 5.584 1.00 3.41 O ATOM 0 H ASP A 101 5.602 -16.967 3.943 1.00 2.03 H new ATOM 0 HA ASP A 101 4.900 -19.384 2.380 1.00 2.53 H new ATOM 0 HB2 ASP A 101 7.352 -19.165 2.962 1.00 3.31 H new ATOM 0 HB3 ASP A 101 6.903 -19.150 4.656 1.00 3.31 H new TER 1254 ASP A 101