USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 165:sc= 1.14 (180deg=0.758) USER MOD Single : A 2 GLN : amide:sc= -0.0621 K(o=-0.062,f=-1.6!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 1.12 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= 0.993 (180deg=-0.0358!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0764 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 150:sc= 1.11 (180deg=0.175) USER MOD Single : A 29 LYS NZ :NH3+ -125:sc= 1.25 (180deg=-0.565) USER MOD Single : A 31 GLN : amide:sc= -0.012 X(o=-0.012,f=-0.062) USER MOD Single : A 33 LYS NZ :NH3+ 165:sc= 1.25 (180deg=1.12) USER MOD Single : A 40 GLN : amide:sc= 1.08 K(o=1.1,f=-0.048) USER MOD Single : A 41 GLN : amide:sc= 0.666 K(o=0.67,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.229 USER MOD Single : A 60 ASN : amide:sc= -0.0352 X(o=-0.035,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 166:sc= -0.0199 (180deg=-0.235) USER MOD Single : A 65 SER OG : rot 85:sc= 0.637 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.573 X(o=-0.57,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.171 4.161 -2.402 1.00 9.67 N ATOM 2 CA MET A 1 -12.947 4.876 -1.125 1.00 10.38 C ATOM 3 C MET A 1 -11.558 5.400 -0.990 1.00 9.62 C ATOM 4 O MET A 1 -10.736 5.106 -1.857 1.00 9.62 O ATOM 5 CB MET A 1 -13.118 3.879 0.034 1.00 13.77 C ATOM 6 CG MET A 1 -12.121 2.719 0.063 1.00 16.29 C ATOM 7 SD MET A 1 -12.216 1.481 1.390 1.00 17.17 S ATOM 8 CE MET A 1 -10.707 0.542 1.016 1.00 16.11 C ATOM 0 H1 MET A 1 -14.049 3.607 -2.341 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.250 4.850 -3.177 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.371 3.522 -2.587 1.00 9.67 H new ATOM 0 HA MET A 1 -13.657 5.703 -1.105 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.039 4.425 0.974 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.126 3.467 -0.011 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.212 2.188 -0.885 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.120 3.151 0.092 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.596 -0.270 1.735 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.776 0.129 0.010 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.842 1.203 1.079 1.00 16.11 H new ATOM 20 N GLN A 2 -11.116 6.169 0.021 1.00 9.27 N ATOM 21 CA GLN A 2 -9.769 6.623 0.177 1.00 9.07 C ATOM 22 C GLN A 2 -9.088 5.789 1.208 1.00 8.72 C ATOM 23 O GLN A 2 -9.616 5.224 2.164 1.00 8.22 O ATOM 24 CB GLN A 2 -9.704 8.125 0.501 1.00 14.46 C ATOM 25 CG GLN A 2 -10.292 8.989 -0.617 1.00 17.01 C ATOM 26 CD GLN A 2 -10.523 10.387 -0.063 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.749 10.637 1.120 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.630 11.359 -1.009 1.00 19.49 N ATOM 0 H GLN A 2 -11.731 6.491 0.769 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.241 6.504 -0.769 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.244 8.318 1.428 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.667 8.413 0.671 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.612 9.025 -1.468 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.229 8.562 -0.975 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -10.440 11.142 -1.987 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.900 12.305 -0.740 1.00 19.49 H new ATOM 37 N ILE A 3 -7.762 5.652 1.025 1.00 5.87 N ATOM 38 CA ILE A 3 -6.790 5.106 1.920 1.00 5.07 C ATOM 39 C ILE A 3 -5.624 6.029 2.024 1.00 4.01 C ATOM 40 O ILE A 3 -5.527 6.874 1.136 1.00 4.61 O ATOM 41 CB ILE A 3 -6.302 3.699 1.745 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.544 3.499 0.421 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.471 2.746 2.047 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.692 2.238 0.282 1.00 10.83 C ATOM 0 H ILE A 3 -7.328 5.958 0.154 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.373 5.021 2.837 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.522 3.451 2.465 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.274 3.503 -0.389 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.895 4.362 0.271 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.140 1.715 1.926 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.811 2.900 3.071 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.291 2.947 1.358 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.216 2.227 -0.698 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.926 2.229 1.057 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.326 1.357 0.388 1.00 10.83 H new ATOM 56 N PHE A 4 -4.791 5.972 3.079 1.00 4.55 N ATOM 57 CA PHE A 4 -3.595 6.754 3.122 1.00 4.68 C ATOM 58 C PHE A 4 -2.472 5.780 3.009 1.00 5.30 C ATOM 59 O PHE A 4 -2.559 4.719 3.626 1.00 5.58 O ATOM 60 CB PHE A 4 -3.453 7.552 4.429 1.00 4.83 C ATOM 61 CG PHE A 4 -4.620 8.440 4.694 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.979 9.324 3.704 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.515 8.149 5.696 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.158 10.020 3.824 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.700 8.846 5.750 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.100 9.743 4.787 1.00 8.90 C ATOM 0 H PHE A 4 -4.945 5.386 3.900 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.605 7.490 2.318 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.334 6.859 5.261 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.546 8.155 4.384 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.343 9.470 2.843 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -5.292 7.387 6.428 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.354 10.823 3.129 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.352 8.680 6.595 1.00 9.10 H new ATOM 0 HZ PHE A 4 -8.080 10.196 4.787 1.00 8.90 H new ATOM 76 N VAL A 5 -1.376 6.084 2.293 1.00 4.44 N ATOM 77 CA VAL A 5 -0.120 5.414 2.433 1.00 3.87 C ATOM 78 C VAL A 5 0.845 6.334 3.100 1.00 4.93 C ATOM 79 O VAL A 5 1.038 7.449 2.618 1.00 6.84 O ATOM 80 CB VAL A 5 0.312 5.113 1.029 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.836 4.903 0.998 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.386 3.794 0.656 1.00 9.13 C ATOM 0 H VAL A 5 -1.363 6.823 1.591 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.179 4.507 3.035 1.00 3.87 H new ATOM 0 HB VAL A 5 0.059 5.921 0.343 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.152 4.684 -0.022 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.335 5.807 1.347 1.00 5.28 H new ATOM 0 HG13 VAL A 5 2.102 4.069 1.647 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.114 3.513 -0.362 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.073 3.009 1.345 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.466 3.923 0.720 1.00 9.13 H new ATOM 92 N LYS A 6 1.387 5.957 4.272 1.00 6.04 N ATOM 93 CA LYS A 6 2.312 6.689 5.080 1.00 6.12 C ATOM 94 C LYS A 6 3.693 6.151 4.925 1.00 6.57 C ATOM 95 O LYS A 6 3.921 4.970 5.181 1.00 5.76 O ATOM 96 CB LYS A 6 1.855 6.820 6.543 1.00 7.45 C ATOM 97 CG LYS A 6 2.620 7.871 7.349 1.00 11.12 C ATOM 98 CD LYS A 6 2.078 7.637 8.761 1.00 14.54 C ATOM 99 CE LYS A 6 2.130 8.823 9.726 1.00 18.84 C ATOM 100 NZ LYS A 6 3.529 9.214 10.010 1.00 20.55 N ATOM 0 H LYS A 6 1.155 5.056 4.690 1.00 6.04 H new ATOM 0 HA LYS A 6 2.335 7.715 4.713 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.794 7.068 6.559 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.964 5.853 7.034 1.00 7.45 H new ATOM 0 HG2 LYS A 6 3.698 7.723 7.295 1.00 11.12 H new ATOM 0 HG3 LYS A 6 2.419 8.883 6.996 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.041 7.313 8.677 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.635 6.812 9.206 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.592 9.669 9.298 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.625 8.562 10.656 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 3.538 10.020 10.667 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 4.033 8.412 10.440 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 4.001 9.485 9.123 1.00 20.55 H new ATOM 114 N THR A 7 4.673 6.999 4.565 1.00 7.41 N ATOM 115 CA THR A 7 6.046 6.627 4.423 1.00 7.48 C ATOM 116 C THR A 7 6.808 6.739 5.698 1.00 8.75 C ATOM 117 O THR A 7 6.550 7.596 6.543 1.00 8.58 O ATOM 118 CB THR A 7 6.760 7.346 3.317 1.00 9.61 C ATOM 119 OG1 THR A 7 6.699 8.762 3.399 1.00 11.78 O ATOM 120 CG2 THR A 7 6.039 6.823 2.063 1.00 9.17 C ATOM 0 H THR A 7 4.501 7.984 4.365 1.00 7.41 H new ATOM 0 HA THR A 7 6.011 5.575 4.141 1.00 7.48 H new ATOM 0 HB THR A 7 7.832 7.153 3.339 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.188 9.155 2.646 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.475 7.281 1.175 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.149 5.740 2.005 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.981 7.077 2.119 1.00 9.17 H new ATOM 128 N LEU A 8 7.813 5.864 5.876 1.00 9.84 N ATOM 129 CA LEU A 8 8.891 5.950 6.812 1.00 14.15 C ATOM 130 C LEU A 8 9.568 7.274 6.720 1.00 17.37 C ATOM 131 O LEU A 8 9.897 7.823 7.770 1.00 17.01 O ATOM 132 CB LEU A 8 9.954 4.973 6.279 1.00 16.63 C ATOM 133 CG LEU A 8 11.069 4.705 7.303 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.621 3.733 8.407 1.00 18.59 C ATOM 135 CD2 LEU A 8 12.419 4.235 6.735 1.00 19.31 C ATOM 0 H LEU A 8 7.875 5.017 5.311 1.00 9.84 H new ATOM 0 HA LEU A 8 8.520 5.766 7.820 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.476 4.031 6.011 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.392 5.379 5.367 1.00 16.63 H new ATOM 0 HG LEU A 8 11.250 5.698 7.716 1.00 18.88 H new ATOM 0 HD11 LEU A 8 11.441 3.574 9.107 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.767 4.154 8.938 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.336 2.781 7.960 1.00 18.59 H new ATOM 0 HD21 LEU A 8 13.123 4.079 7.552 1.00 19.31 H new ATOM 0 HD22 LEU A 8 12.280 3.300 6.193 1.00 19.31 H new ATOM 0 HD23 LEU A 8 12.812 4.992 6.057 1.00 19.31 H new ATOM 147 N THR A 9 9.792 7.859 5.529 1.00 18.33 N ATOM 148 CA THR A 9 10.450 9.118 5.370 1.00 19.24 C ATOM 149 C THR A 9 9.681 10.243 5.973 1.00 19.48 C ATOM 150 O THR A 9 10.200 11.016 6.777 1.00 23.14 O ATOM 151 CB THR A 9 10.748 9.476 3.944 1.00 18.97 C ATOM 152 OG1 THR A 9 11.667 8.538 3.404 1.00 20.24 O ATOM 153 CG2 THR A 9 11.466 10.828 3.802 1.00 19.70 C ATOM 0 H THR A 9 9.504 7.439 4.645 1.00 18.33 H new ATOM 0 HA THR A 9 11.394 8.981 5.898 1.00 19.24 H new ATOM 0 HB THR A 9 9.782 9.497 3.440 1.00 18.97 H new ATOM 0 HG1 THR A 9 11.861 8.770 2.472 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.654 11.031 2.748 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.840 11.618 4.218 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.413 10.795 4.340 1.00 19.70 H new ATOM 161 N GLY A 10 8.384 10.347 5.632 1.00 19.43 N ATOM 162 CA GLY A 10 7.549 11.259 6.352 1.00 18.74 C ATOM 163 C GLY A 10 6.400 11.844 5.607 1.00 17.62 C ATOM 164 O GLY A 10 5.830 12.884 5.935 1.00 19.74 O ATOM 0 H GLY A 10 7.926 9.822 4.887 1.00 19.43 H new ATOM 0 HA2 GLY A 10 7.159 10.743 7.229 1.00 18.74 H new ATOM 0 HA3 GLY A 10 8.172 12.077 6.714 1.00 18.74 H new ATOM 168 N LYS A 11 5.967 11.230 4.491 1.00 13.56 N ATOM 169 CA LYS A 11 4.844 11.697 3.740 1.00 11.91 C ATOM 170 C LYS A 11 3.623 10.875 3.973 1.00 10.18 C ATOM 171 O LYS A 11 3.717 9.649 3.987 1.00 9.10 O ATOM 172 CB LYS A 11 5.117 11.539 2.234 1.00 13.43 C ATOM 173 CG LYS A 11 4.364 12.541 1.357 1.00 16.69 C ATOM 174 CD LYS A 11 4.731 12.676 -0.122 1.00 17.92 C ATOM 175 CE LYS A 11 6.232 12.768 -0.401 1.00 20.81 C ATOM 176 NZ LYS A 11 6.274 12.978 -1.865 1.00 21.93 N ATOM 0 H LYS A 11 6.405 10.394 4.104 1.00 13.56 H new ATOM 0 HA LYS A 11 4.693 12.730 4.053 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.187 11.648 2.056 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.844 10.528 1.930 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.305 12.288 1.408 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.479 13.524 1.813 1.00 16.69 H new ATOM 0 HD2 LYS A 11 4.326 11.820 -0.663 1.00 17.92 H new ATOM 0 HD3 LYS A 11 4.245 13.565 -0.523 1.00 17.92 H new ATOM 0 HE2 LYS A 11 6.695 13.593 0.141 1.00 20.81 H new ATOM 0 HE3 LYS A 11 6.756 11.859 -0.106 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 7.235 12.788 -2.216 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 5.603 12.332 -2.328 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 6.014 13.961 -2.082 1.00 21.93 H new ATOM 190 N THR A 12 2.412 11.443 4.117 1.00 9.63 N ATOM 191 CA THR A 12 1.176 10.735 3.992 1.00 9.85 C ATOM 192 C THR A 12 0.616 10.983 2.634 1.00 11.66 C ATOM 193 O THR A 12 0.364 12.137 2.292 1.00 12.33 O ATOM 194 CB THR A 12 0.185 11.131 5.046 1.00 10.85 C ATOM 195 OG1 THR A 12 0.741 10.917 6.335 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.093 10.277 4.986 1.00 9.63 C ATOM 0 H THR A 12 2.289 12.433 4.329 1.00 9.63 H new ATOM 0 HA THR A 12 1.374 9.672 4.131 1.00 9.85 H new ATOM 0 HB THR A 12 -0.054 12.179 4.867 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.090 11.179 7.019 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.782 10.598 5.767 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.566 10.398 4.012 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.837 9.228 5.137 1.00 9.63 H new ATOM 204 N ILE A 13 0.310 9.954 1.824 1.00 10.42 N ATOM 205 CA ILE A 13 -0.061 10.040 0.446 1.00 11.84 C ATOM 206 C ILE A 13 -1.425 9.475 0.247 1.00 10.55 C ATOM 207 O ILE A 13 -1.763 8.351 0.614 1.00 11.92 O ATOM 208 CB ILE A 13 0.948 9.272 -0.357 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.425 9.693 -0.265 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.704 9.273 -1.875 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.307 8.520 -0.692 1.00 16.46 C ATOM 0 H ILE A 13 0.323 8.991 2.159 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.079 11.081 0.123 1.00 11.84 H new ATOM 0 HB ILE A 13 0.790 8.307 0.125 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.611 10.556 -0.905 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.667 9.994 0.754 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.484 8.693 -2.369 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.268 8.829 -2.088 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.724 10.298 -2.246 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.355 8.811 -0.629 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.126 7.670 -0.033 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.069 8.241 -1.718 1.00 16.46 H new ATOM 223 N THR A 14 -2.390 10.277 -0.237 1.00 9.39 N ATOM 224 CA THR A 14 -3.777 9.927 -0.261 1.00 9.63 C ATOM 225 C THR A 14 -3.980 9.091 -1.477 1.00 11.20 C ATOM 226 O THR A 14 -3.724 9.504 -2.607 1.00 11.63 O ATOM 227 CB THR A 14 -4.719 11.090 -0.359 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.415 12.080 0.613 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.137 10.534 -0.146 1.00 11.66 C ATOM 0 H THR A 14 -2.199 11.201 -0.625 1.00 9.39 H new ATOM 0 HA THR A 14 -4.001 9.427 0.681 1.00 9.63 H new ATOM 0 HB THR A 14 -4.631 11.572 -1.333 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.043 12.827 0.526 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.860 11.347 -0.209 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.357 9.793 -0.915 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.201 10.067 0.837 1.00 11.66 H new ATOM 237 N LEU A 15 -4.418 7.822 -1.393 1.00 8.29 N ATOM 238 CA LEU A 15 -4.821 7.113 -2.569 1.00 9.03 C ATOM 239 C LEU A 15 -6.303 6.973 -2.637 1.00 8.59 C ATOM 240 O LEU A 15 -6.887 7.040 -1.557 1.00 7.79 O ATOM 241 CB LEU A 15 -4.281 5.679 -2.697 1.00 11.08 C ATOM 242 CG LEU A 15 -2.744 5.643 -2.647 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.283 4.183 -2.498 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.002 6.327 -3.808 1.00 15.88 C ATOM 0 H LEU A 15 -4.493 7.292 -0.524 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.404 7.726 -3.368 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.686 5.065 -1.893 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.625 5.243 -3.635 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.472 6.246 -1.781 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.194 4.147 -2.462 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.691 3.765 -1.578 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.637 3.601 -3.349 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.926 6.234 -3.658 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.280 5.851 -4.748 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.273 7.382 -3.842 1.00 15.88 H new ATOM 256 N GLU A 16 -6.935 6.724 -3.798 1.00 11.04 N ATOM 257 CA GLU A 16 -8.210 6.079 -3.839 1.00 11.50 C ATOM 258 C GLU A 16 -8.027 4.635 -4.160 1.00 10.13 C ATOM 259 O GLU A 16 -7.340 4.247 -5.103 1.00 9.83 O ATOM 260 CB GLU A 16 -9.170 6.550 -4.945 1.00 17.22 C ATOM 261 CG GLU A 16 -9.714 7.969 -4.774 1.00 23.33 C ATOM 262 CD GLU A 16 -10.791 8.228 -5.818 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.625 8.066 -7.057 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.872 8.659 -5.335 1.00 28.90 O ATOM 0 H GLU A 16 -6.560 6.971 -4.714 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.632 6.307 -2.860 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.653 6.489 -5.903 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -10.011 5.859 -4.992 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.126 8.094 -3.772 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.907 8.695 -4.880 1.00 23.33 H new ATOM 271 N VAL A 17 -8.741 3.779 -3.407 1.00 8.99 N ATOM 272 CA VAL A 17 -8.705 2.379 -3.697 1.00 8.85 C ATOM 273 C VAL A 17 -10.096 1.873 -3.525 1.00 8.04 C ATOM 274 O VAL A 17 -10.973 2.414 -2.855 1.00 8.99 O ATOM 275 CB VAL A 17 -7.665 1.678 -2.875 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.233 2.189 -3.107 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.969 1.811 -1.373 1.00 10.54 C ATOM 0 H VAL A 17 -9.329 4.046 -2.617 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.392 2.176 -4.721 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.712 0.639 -3.200 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.541 1.631 -2.476 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.962 2.050 -4.154 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.180 3.248 -2.856 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.200 1.294 -0.799 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.981 2.865 -1.096 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.941 1.368 -1.158 1.00 10.54 H new ATOM 287 N GLU A 18 -10.322 0.749 -4.228 1.00 7.29 N ATOM 288 CA GLU A 18 -11.508 -0.049 -4.182 1.00 7.08 C ATOM 289 C GLU A 18 -11.331 -1.200 -3.251 1.00 6.45 C ATOM 290 O GLU A 18 -10.191 -1.604 -3.029 1.00 5.28 O ATOM 291 CB GLU A 18 -12.057 -0.539 -5.532 1.00 10.28 C ATOM 292 CG GLU A 18 -12.882 0.549 -6.222 1.00 12.65 C ATOM 293 CD GLU A 18 -14.100 1.014 -5.437 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.869 0.145 -4.945 1.00 14.33 O ATOM 295 OE2 GLU A 18 -14.258 2.252 -5.258 1.00 18.17 O ATOM 0 H GLU A 18 -9.627 0.372 -4.873 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.270 0.638 -3.814 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.230 -0.836 -6.177 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.674 -1.424 -5.377 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.239 1.408 -6.412 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -13.212 0.176 -7.192 1.00 12.65 H new ATOM 302 N PRO A 19 -12.258 -1.829 -2.593 1.00 7.24 N ATOM 303 CA PRO A 19 -11.968 -2.943 -1.737 1.00 7.07 C ATOM 304 C PRO A 19 -11.561 -4.140 -2.525 1.00 6.65 C ATOM 305 O PRO A 19 -10.949 -5.082 -2.023 1.00 6.37 O ATOM 306 CB PRO A 19 -13.311 -3.184 -1.050 1.00 7.61 C ATOM 307 CG PRO A 19 -13.826 -1.745 -0.888 1.00 8.16 C ATOM 308 CD PRO A 19 -13.487 -1.128 -2.254 1.00 7.49 C ATOM 0 HA PRO A 19 -11.144 -2.755 -1.048 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.980 -3.795 -1.657 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.198 -3.691 -0.092 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.896 -1.715 -0.681 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.329 -1.223 -0.070 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.274 -1.301 -2.989 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.340 -0.050 -2.192 1.00 7.49 H new ATOM 316 N SER A 20 -11.989 -4.194 -3.799 1.00 6.80 N ATOM 317 CA SER A 20 -11.828 -5.350 -4.625 1.00 6.28 C ATOM 318 C SER A 20 -10.458 -5.418 -5.208 1.00 8.45 C ATOM 319 O SER A 20 -9.958 -6.381 -5.786 1.00 7.26 O ATOM 320 CB SER A 20 -12.850 -5.247 -5.770 1.00 8.57 C ATOM 321 OG SER A 20 -12.863 -3.922 -6.281 1.00 11.13 O ATOM 0 H SER A 20 -12.457 -3.417 -4.265 1.00 6.80 H new ATOM 0 HA SER A 20 -11.981 -6.246 -4.023 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.595 -5.950 -6.563 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.843 -5.518 -5.410 1.00 8.57 H new ATOM 0 HG SER A 20 -13.513 -3.859 -7.011 1.00 11.13 H new ATOM 327 N ASP A 21 -9.674 -4.326 -5.152 1.00 7.50 N ATOM 328 CA ASP A 21 -8.326 -4.333 -5.628 1.00 7.70 C ATOM 329 C ASP A 21 -7.409 -5.190 -4.825 1.00 7.08 C ATOM 330 O ASP A 21 -7.559 -5.255 -3.606 1.00 8.11 O ATOM 331 CB ASP A 21 -7.724 -2.922 -5.516 1.00 11.00 C ATOM 332 CG ASP A 21 -8.275 -1.922 -6.523 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.411 -2.234 -7.736 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.580 -0.767 -6.122 1.00 14.36 O ATOM 0 H ASP A 21 -9.979 -3.429 -4.773 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.395 -4.708 -6.649 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.903 -2.542 -4.510 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.644 -2.990 -5.643 1.00 11.00 H new ATOM 339 N THR A 22 -6.348 -5.745 -5.439 1.00 5.37 N ATOM 340 CA THR A 22 -5.177 -6.308 -4.843 1.00 6.01 C ATOM 341 C THR A 22 -4.068 -5.424 -4.384 1.00 8.01 C ATOM 342 O THR A 22 -4.024 -4.264 -4.789 1.00 8.11 O ATOM 343 CB THR A 22 -4.598 -7.471 -5.595 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.422 -7.249 -6.986 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.524 -8.692 -5.466 1.00 9.65 C ATOM 0 H THR A 22 -6.310 -5.804 -6.457 1.00 5.37 H new ATOM 0 HA THR A 22 -5.649 -6.631 -3.915 1.00 6.01 H new ATOM 0 HB THR A 22 -3.617 -7.627 -5.146 1.00 8.92 H new ATOM 0 HG1 THR A 22 -4.040 -8.051 -7.400 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.097 -9.532 -6.014 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.628 -8.960 -4.415 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.504 -8.451 -5.878 1.00 9.65 H new ATOM 353 N ILE A 23 -3.234 -5.789 -3.394 1.00 8.32 N ATOM 354 CA ILE A 23 -2.185 -4.924 -2.953 1.00 9.92 C ATOM 355 C ILE A 23 -1.166 -4.691 -4.015 1.00 10.01 C ATOM 356 O ILE A 23 -0.466 -3.686 -4.132 1.00 8.71 O ATOM 357 CB ILE A 23 -1.533 -5.431 -1.701 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.479 -5.339 -0.492 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.206 -4.829 -1.209 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.689 -3.940 0.083 1.00 12.30 C ATOM 0 H ILE A 23 -3.286 -6.680 -2.900 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.653 -3.966 -2.726 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.295 -6.437 -2.047 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.449 -5.741 -0.783 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.091 -5.982 0.298 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.102 -5.329 -0.290 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.561 -4.967 -1.971 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.339 -3.764 -1.016 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.373 -3.994 0.930 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -1.733 -3.535 0.414 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.112 -3.291 -0.684 1.00 12.30 H new ATOM 372 N GLU A 24 -0.999 -5.635 -4.958 1.00 9.54 N ATOM 373 CA GLU A 24 -0.348 -5.450 -6.218 1.00 11.81 C ATOM 374 C GLU A 24 -0.696 -4.210 -6.966 1.00 11.14 C ATOM 375 O GLU A 24 0.156 -3.468 -7.453 1.00 10.62 O ATOM 376 CB GLU A 24 -0.478 -6.792 -6.958 1.00 19.24 C ATOM 377 CG GLU A 24 0.587 -6.929 -8.048 1.00 27.76 C ATOM 378 CD GLU A 24 0.430 -8.176 -8.907 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.231 -8.165 -9.979 1.00 34.80 O ATOM 380 OE2 GLU A 24 1.124 -9.169 -8.562 1.00 36.51 O ATOM 0 H GLU A 24 -1.341 -6.588 -4.832 1.00 9.54 H new ATOM 0 HA GLU A 24 0.708 -5.219 -6.078 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.382 -7.613 -6.247 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.470 -6.870 -7.403 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.551 -6.049 -8.691 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.572 -6.942 -7.581 1.00 27.76 H new ATOM 387 N ASN A 25 -2.014 -3.947 -7.038 1.00 9.43 N ATOM 388 CA ASN A 25 -2.673 -2.781 -7.538 1.00 10.96 C ATOM 389 C ASN A 25 -2.447 -1.608 -6.649 1.00 9.68 C ATOM 390 O ASN A 25 -2.154 -0.541 -7.186 1.00 9.33 O ATOM 391 CB ASN A 25 -4.158 -3.009 -7.872 1.00 16.78 C ATOM 392 CG ASN A 25 -4.691 -1.991 -8.869 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.135 -0.930 -8.433 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.777 -2.404 -10.162 1.00 24.70 N ATOM 0 H ASN A 25 -2.692 -4.633 -6.706 1.00 9.43 H new ATOM 0 HA ASN A 25 -2.210 -2.550 -8.497 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.286 -4.013 -8.278 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.746 -2.958 -6.955 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.239 -1.816 -10.856 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.380 -3.302 -10.438 1.00 24.70 H new ATOM 401 N VAL A 26 -2.422 -1.785 -5.316 1.00 6.52 N ATOM 402 CA VAL A 26 -2.017 -0.713 -4.460 1.00 5.53 C ATOM 403 C VAL A 26 -0.602 -0.297 -4.671 1.00 4.42 C ATOM 404 O VAL A 26 -0.351 0.897 -4.826 1.00 3.40 O ATOM 405 CB VAL A 26 -2.293 -0.852 -2.992 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.819 0.383 -2.207 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.802 -1.084 -2.810 1.00 8.12 C ATOM 0 H VAL A 26 -2.676 -2.650 -4.839 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.692 0.075 -4.794 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.736 -1.700 -2.594 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.036 0.246 -1.148 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.745 0.511 -2.344 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.340 1.268 -2.572 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.029 -1.188 -1.749 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.352 -0.236 -3.217 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.096 -1.993 -3.335 1.00 8.12 H new ATOM 417 N LYS A 27 0.374 -1.220 -4.739 1.00 2.64 N ATOM 418 CA LYS A 27 1.719 -0.989 -5.166 1.00 4.14 C ATOM 419 C LYS A 27 1.909 -0.254 -6.448 1.00 5.58 C ATOM 420 O LYS A 27 2.627 0.744 -6.499 1.00 4.11 O ATOM 421 CB LYS A 27 2.565 -2.272 -5.102 1.00 3.97 C ATOM 422 CG LYS A 27 2.837 -2.861 -3.716 1.00 7.45 C ATOM 423 CD LYS A 27 3.901 -3.961 -3.735 1.00 9.02 C ATOM 424 CE LYS A 27 4.233 -4.520 -2.350 1.00 12.90 C ATOM 425 NZ LYS A 27 4.882 -5.848 -2.434 1.00 15.47 N ATOM 0 H LYS A 27 0.212 -2.193 -4.478 1.00 2.64 H new ATOM 0 HA LYS A 27 2.092 -0.277 -4.429 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.068 -3.035 -5.702 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.525 -2.068 -5.577 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.157 -2.064 -3.045 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.910 -3.266 -3.311 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.558 -4.775 -4.373 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.812 -3.566 -4.185 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.891 -3.826 -1.826 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.319 -4.599 -1.761 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.523 -5.973 -1.625 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.155 -6.591 -2.417 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.424 -5.914 -3.319 1.00 15.47 H new ATOM 439 N ALA A 28 1.109 -0.609 -7.469 1.00 6.61 N ATOM 440 CA ALA A 28 1.045 0.061 -8.730 1.00 7.74 C ATOM 441 C ALA A 28 0.557 1.468 -8.748 1.00 9.17 C ATOM 442 O ALA A 28 1.008 2.280 -9.555 1.00 11.45 O ATOM 443 CB ALA A 28 0.146 -0.653 -9.754 1.00 7.68 C ATOM 0 H ALA A 28 0.474 -1.405 -7.411 1.00 6.61 H new ATOM 0 HA ALA A 28 2.106 0.047 -8.980 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.142 -0.092 -10.688 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.528 -1.658 -9.936 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.870 -0.716 -9.365 1.00 7.68 H new ATOM 449 N LYS A 29 -0.310 1.827 -7.784 1.00 8.96 N ATOM 450 CA LYS A 29 -0.808 3.153 -7.587 1.00 7.90 C ATOM 451 C LYS A 29 0.090 4.042 -6.797 1.00 6.92 C ATOM 452 O LYS A 29 0.157 5.250 -7.017 1.00 6.87 O ATOM 453 CB LYS A 29 -2.213 3.084 -6.966 1.00 10.28 C ATOM 454 CG LYS A 29 -3.386 2.836 -7.917 1.00 14.94 C ATOM 455 CD LYS A 29 -4.758 3.243 -7.376 1.00 19.69 C ATOM 456 CE LYS A 29 -5.922 2.844 -8.284 1.00 22.63 C ATOM 457 NZ LYS A 29 -7.137 3.293 -7.568 1.00 24.98 N ATOM 0 H LYS A 29 -0.682 1.159 -7.109 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.854 3.618 -8.572 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.213 2.293 -6.216 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.396 4.021 -6.440 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -3.203 3.379 -8.844 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -3.412 1.776 -8.168 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.901 2.788 -6.396 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.776 4.323 -7.232 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.841 3.320 -9.261 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.939 1.767 -8.454 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -7.786 2.489 -7.448 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -6.872 3.666 -6.634 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -7.608 4.040 -8.118 1.00 24.98 H new ATOM 471 N ILE A 30 0.866 3.408 -5.900 1.00 4.57 N ATOM 472 CA ILE A 30 1.935 4.062 -5.212 1.00 5.58 C ATOM 473 C ILE A 30 3.028 4.323 -6.191 1.00 7.26 C ATOM 474 O ILE A 30 3.588 5.418 -6.166 1.00 9.46 O ATOM 475 CB ILE A 30 2.416 3.361 -3.975 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.279 3.139 -2.964 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.631 4.047 -3.328 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.683 2.190 -1.836 1.00 2.00 C ATOM 0 H ILE A 30 0.750 2.426 -5.649 1.00 4.57 H new ATOM 0 HA ILE A 30 1.551 5.003 -4.818 1.00 5.58 H new ATOM 0 HB ILE A 30 2.761 2.379 -4.300 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.981 4.098 -2.540 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.409 2.735 -3.482 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.931 3.493 -2.439 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.458 4.068 -4.038 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.367 5.067 -3.048 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.847 2.065 -1.148 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.955 1.221 -2.255 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.536 2.605 -1.299 1.00 2.00 H new ATOM 490 N GLN A 31 3.300 3.440 -7.168 1.00 7.06 N ATOM 491 CA GLN A 31 4.199 3.691 -8.252 1.00 8.67 C ATOM 492 C GLN A 31 3.780 4.768 -9.191 1.00 10.90 C ATOM 493 O GLN A 31 4.653 5.558 -9.546 1.00 9.63 O ATOM 494 CB GLN A 31 4.316 2.379 -9.045 1.00 9.12 C ATOM 495 CG GLN A 31 5.357 2.362 -10.166 1.00 10.76 C ATOM 496 CD GLN A 31 5.411 1.156 -11.092 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.466 0.601 -11.397 1.00 14.48 O ATOM 498 NE2 GLN A 31 4.238 0.717 -11.623 1.00 14.76 N ATOM 0 H GLN A 31 2.876 2.513 -7.204 1.00 7.06 H new ATOM 0 HA GLN A 31 5.137 4.035 -7.815 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.550 1.576 -8.347 1.00 9.12 H new ATOM 0 HB3 GLN A 31 3.342 2.151 -9.478 1.00 9.12 H new ATOM 0 HG2 GLN A 31 5.194 3.246 -10.783 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.340 2.471 -9.707 1.00 10.76 H new ATOM 0 HE21 GLN A 31 3.362 1.175 -11.372 1.00 14.76 H new ATOM 0 HE22 GLN A 31 4.235 -0.070 -12.272 1.00 14.76 H new ATOM 507 N ASP A 32 2.492 4.941 -9.539 1.00 10.93 N ATOM 508 CA ASP A 32 2.007 5.953 -10.426 1.00 14.01 C ATOM 509 C ASP A 32 2.075 7.302 -9.798 1.00 14.04 C ATOM 510 O ASP A 32 2.496 8.264 -10.438 1.00 13.39 O ATOM 511 CB ASP A 32 0.542 5.613 -10.749 1.00 18.01 C ATOM 512 CG ASP A 32 -0.035 6.464 -11.872 1.00 24.33 C ATOM 513 OD1 ASP A 32 0.539 6.531 -12.992 1.00 26.29 O ATOM 514 OD2 ASP A 32 -1.166 6.991 -11.699 1.00 25.17 O ATOM 0 H ASP A 32 1.748 4.341 -9.181 1.00 10.93 H new ATOM 0 HA ASP A 32 2.621 5.978 -11.326 1.00 14.01 H new ATOM 0 HB2 ASP A 32 0.472 4.561 -11.026 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -0.062 5.748 -9.852 1.00 18.01 H new ATOM 519 N LYS A 33 1.669 7.391 -8.519 1.00 14.22 N ATOM 520 CA LYS A 33 1.680 8.557 -7.691 1.00 14.00 C ATOM 521 C LYS A 33 3.029 9.024 -7.265 1.00 12.37 C ATOM 522 O LYS A 33 3.451 10.104 -7.676 1.00 12.17 O ATOM 523 CB LYS A 33 0.653 8.349 -6.565 1.00 18.62 C ATOM 524 CG LYS A 33 0.187 9.630 -5.870 1.00 24.00 C ATOM 525 CD LYS A 33 -1.255 9.682 -5.362 1.00 27.61 C ATOM 526 CE LYS A 33 -1.778 11.116 -5.251 1.00 27.64 C ATOM 527 NZ LYS A 33 -3.187 11.140 -4.801 1.00 30.06 N ATOM 0 H LYS A 33 1.302 6.578 -8.024 1.00 14.22 H new ATOM 0 HA LYS A 33 1.369 9.417 -8.284 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -0.218 7.840 -6.978 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.086 7.685 -5.817 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.848 9.810 -5.022 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.327 10.458 -6.565 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.896 9.114 -6.036 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -1.312 9.200 -4.386 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.160 11.678 -4.550 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.694 11.612 -6.218 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -3.437 12.101 -4.492 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -3.807 10.857 -5.586 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -3.309 10.479 -4.007 1.00 30.06 H new ATOM 541 N GLU A 34 3.711 8.389 -6.295 1.00 10.11 N ATOM 542 CA GLU A 34 4.906 8.812 -5.633 1.00 10.07 C ATOM 543 C GLU A 34 6.079 8.478 -6.490 1.00 9.32 C ATOM 544 O GLU A 34 7.064 9.213 -6.438 1.00 11.61 O ATOM 545 CB GLU A 34 5.010 8.185 -4.232 1.00 14.77 C ATOM 546 CG GLU A 34 6.243 8.596 -3.425 1.00 18.75 C ATOM 547 CD GLU A 34 6.208 10.089 -3.131 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.132 10.666 -2.823 1.00 25.19 O ATOM 549 OE2 GLU A 34 7.383 10.537 -3.220 1.00 21.95 O ATOM 0 H GLU A 34 3.390 7.488 -5.940 1.00 10.11 H new ATOM 0 HA GLU A 34 4.884 9.892 -5.485 1.00 10.07 H new ATOM 0 HB2 GLU A 34 4.118 8.452 -3.665 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.008 7.100 -4.336 1.00 14.77 H new ATOM 0 HG2 GLU A 34 6.278 8.035 -2.491 1.00 18.75 H new ATOM 0 HG3 GLU A 34 7.148 8.349 -3.980 1.00 18.75 H new ATOM 556 N GLY A 35 5.996 7.424 -7.321 1.00 7.22 N ATOM 557 CA GLY A 35 7.122 7.017 -8.103 1.00 6.29 C ATOM 558 C GLY A 35 8.037 6.081 -7.391 1.00 6.93 C ATOM 559 O GLY A 35 9.237 6.195 -7.637 1.00 7.41 O ATOM 0 H GLY A 35 5.158 6.858 -7.451 1.00 7.22 H new ATOM 0 HA2 GLY A 35 6.766 6.539 -9.016 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.683 7.902 -8.404 1.00 6.29 H new ATOM 563 N ILE A 36 7.476 5.083 -6.685 1.00 5.86 N ATOM 564 CA ILE A 36 8.237 4.070 -6.021 1.00 6.07 C ATOM 565 C ILE A 36 8.224 2.741 -6.694 1.00 6.36 C ATOM 566 O ILE A 36 7.114 2.273 -6.940 1.00 6.18 O ATOM 567 CB ILE A 36 7.889 3.824 -4.583 1.00 7.47 C ATOM 568 CG1 ILE A 36 7.769 5.174 -3.855 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.013 3.019 -3.909 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.583 5.075 -2.341 1.00 9.49 C ATOM 0 H ILE A 36 6.468 4.977 -6.573 1.00 5.86 H new ATOM 0 HA ILE A 36 9.230 4.517 -6.076 1.00 6.07 H new ATOM 0 HB ILE A 36 6.949 3.274 -4.533 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.665 5.761 -4.059 1.00 8.52 H new ATOM 0 HG13 ILE A 36 6.926 5.723 -4.275 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.757 2.842 -2.864 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.133 2.064 -4.420 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.946 3.580 -3.964 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.508 6.077 -1.917 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.671 4.520 -2.122 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.437 4.558 -1.903 1.00 9.49 H new ATOM 582 N PRO A 37 9.260 2.081 -7.120 1.00 8.65 N ATOM 583 CA PRO A 37 9.145 0.850 -7.846 1.00 9.18 C ATOM 584 C PRO A 37 8.638 -0.309 -7.058 1.00 9.85 C ATOM 585 O PRO A 37 8.945 -0.317 -5.867 1.00 8.51 O ATOM 586 CB PRO A 37 10.549 0.571 -8.379 1.00 11.42 C ATOM 587 CG PRO A 37 11.372 1.856 -8.198 1.00 9.27 C ATOM 588 CD PRO A 37 10.622 2.591 -7.076 1.00 8.33 C ATOM 0 HA PRO A 37 8.394 0.966 -8.628 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.007 -0.258 -7.839 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.511 0.284 -9.430 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.403 1.639 -7.919 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.407 2.446 -9.114 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.081 2.400 -6.106 1.00 8.33 H new ATOM 0 HD3 PRO A 37 10.642 3.670 -7.231 1.00 8.33 H new ATOM 596 N PRO A 38 7.947 -1.316 -7.502 1.00 8.71 N ATOM 597 CA PRO A 38 7.312 -2.238 -6.607 1.00 9.08 C ATOM 598 C PRO A 38 8.167 -3.215 -5.876 1.00 9.28 C ATOM 599 O PRO A 38 7.765 -3.803 -4.873 1.00 6.50 O ATOM 600 CB PRO A 38 6.343 -3.065 -7.449 1.00 10.31 C ATOM 601 CG PRO A 38 5.944 -2.072 -8.552 1.00 10.81 C ATOM 602 CD PRO A 38 7.182 -1.179 -8.732 1.00 12.00 C ATOM 0 HA PRO A 38 6.878 -1.609 -5.829 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.817 -3.958 -7.857 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.482 -3.398 -6.870 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.689 -2.588 -9.478 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.071 -1.487 -8.263 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.769 -1.492 -9.595 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.895 -0.141 -8.901 1.00 12.00 H new ATOM 610 N ASP A 39 9.411 -3.477 -6.316 1.00 11.20 N ATOM 611 CA ASP A 39 10.325 -4.380 -5.689 1.00 14.96 C ATOM 612 C ASP A 39 10.836 -3.838 -4.399 1.00 13.99 C ATOM 613 O ASP A 39 11.087 -4.645 -3.505 1.00 13.75 O ATOM 614 CB ASP A 39 11.471 -4.668 -6.673 1.00 24.16 C ATOM 615 CG ASP A 39 12.027 -3.495 -7.468 1.00 31.06 C ATOM 616 OD1 ASP A 39 11.255 -3.123 -8.392 1.00 34.22 O ATOM 617 OD2 ASP A 39 13.154 -2.978 -7.245 1.00 35.55 O ATOM 0 H ASP A 39 9.798 -3.037 -7.151 1.00 11.20 H new ATOM 0 HA ASP A 39 9.809 -5.309 -5.445 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.292 -5.113 -6.111 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.125 -5.420 -7.382 1.00 24.16 H new ATOM 622 N GLN A 40 10.992 -2.508 -4.278 1.00 11.60 N ATOM 623 CA GLN A 40 11.484 -1.919 -3.071 1.00 10.76 C ATOM 624 C GLN A 40 10.378 -1.540 -2.148 1.00 8.01 C ATOM 625 O GLN A 40 10.685 -0.943 -1.118 1.00 8.96 O ATOM 626 CB GLN A 40 12.358 -0.712 -3.450 1.00 11.14 C ATOM 627 CG GLN A 40 13.327 -0.925 -4.615 1.00 14.85 C ATOM 628 CD GLN A 40 14.558 -1.725 -4.215 1.00 16.11 C ATOM 629 OE1 GLN A 40 15.256 -1.416 -3.250 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.716 -2.886 -4.907 1.00 18.16 N ATOM 0 H GLN A 40 10.777 -1.839 -5.017 1.00 11.60 H new ATOM 0 HA GLN A 40 12.085 -2.647 -2.525 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.702 0.123 -3.697 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.934 -0.416 -2.573 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.809 -1.442 -5.423 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.639 0.044 -5.005 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.109 -3.093 -5.700 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.441 -3.549 -4.632 1.00 18.16 H new ATOM 639 N GLN A 41 9.105 -1.819 -2.480 1.00 6.52 N ATOM 640 CA GLN A 41 7.899 -1.596 -1.744 1.00 3.87 C ATOM 641 C GLN A 41 7.474 -2.694 -0.831 1.00 4.79 C ATOM 642 O GLN A 41 7.215 -3.811 -1.278 1.00 6.34 O ATOM 643 CB GLN A 41 6.711 -1.278 -2.667 1.00 4.20 C ATOM 644 CG GLN A 41 6.709 0.132 -3.262 1.00 3.20 C ATOM 645 CD GLN A 41 5.320 0.425 -3.810 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.275 0.143 -3.226 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.277 1.026 -5.029 1.00 7.13 N ATOM 0 H GLN A 41 8.900 -2.256 -3.379 1.00 6.52 H new ATOM 0 HA GLN A 41 8.166 -0.743 -1.120 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.702 -2.000 -3.484 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.787 -1.420 -2.106 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.978 0.864 -2.501 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.453 0.209 -4.055 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.144 1.260 -5.513 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.378 1.243 -5.459 1.00 7.13 H new ATOM 656 N ARG A 42 7.371 -2.412 0.480 1.00 5.73 N ATOM 657 CA ARG A 42 6.815 -3.307 1.446 1.00 6.97 C ATOM 658 C ARG A 42 5.963 -2.531 2.391 1.00 7.15 C ATOM 659 O ARG A 42 6.429 -1.597 3.042 1.00 7.33 O ATOM 660 CB ARG A 42 7.970 -3.945 2.236 1.00 13.23 C ATOM 661 CG ARG A 42 7.515 -4.812 3.412 1.00 21.27 C ATOM 662 CD ARG A 42 8.754 -5.496 3.993 1.00 26.14 C ATOM 663 NE ARG A 42 8.288 -6.218 5.211 1.00 32.26 N ATOM 664 CZ ARG A 42 8.661 -7.504 5.473 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.338 -8.321 4.615 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.628 -7.936 6.768 1.00 36.39 N ATOM 0 H ARG A 42 7.686 -1.529 0.882 1.00 5.73 H new ATOM 0 HA ARG A 42 6.219 -4.074 0.951 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.567 -4.555 1.558 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.620 -3.155 2.611 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.025 -4.201 4.170 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.788 -5.554 3.081 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.193 -6.187 3.273 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.523 -4.765 4.242 1.00 26.14 H new ATOM 0 HE ARG A 42 7.673 -5.737 5.867 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.606 -7.981 3.692 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.576 -9.272 4.897 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.330 -7.302 7.510 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.901 -8.892 6.994 1.00 36.39 H new ATOM 680 N LEU A 43 4.672 -2.906 2.415 1.00 4.65 N ATOM 681 CA LEU A 43 3.632 -2.302 3.189 1.00 3.51 C ATOM 682 C LEU A 43 3.284 -3.059 4.424 1.00 5.56 C ATOM 683 O LEU A 43 3.107 -4.276 4.457 1.00 4.19 O ATOM 684 CB LEU A 43 2.311 -2.192 2.409 1.00 3.74 C ATOM 685 CG LEU A 43 2.395 -1.218 1.222 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.651 -1.712 -0.031 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.794 0.155 1.564 1.00 9.55 C ATOM 0 H LEU A 43 4.332 -3.687 1.854 1.00 4.65 H new ATOM 0 HA LEU A 43 4.047 -1.326 3.438 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.028 -3.179 2.043 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.522 -1.865 3.086 1.00 3.74 H new ATOM 0 HG LEU A 43 3.463 -1.148 1.015 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.752 -0.976 -0.828 1.00 6.41 H new ATOM 0 HD12 LEU A 43 2.077 -2.661 -0.357 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.595 -1.850 0.203 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.874 0.813 0.699 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.745 0.036 1.834 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.337 0.591 2.402 1.00 9.55 H new ATOM 699 N ILE A 44 3.096 -2.359 5.557 1.00 4.58 N ATOM 700 CA ILE A 44 2.771 -2.708 6.905 1.00 5.55 C ATOM 701 C ILE A 44 1.427 -2.135 7.197 1.00 5.46 C ATOM 702 O ILE A 44 1.139 -0.965 6.954 1.00 6.04 O ATOM 703 CB ILE A 44 3.744 -2.061 7.846 1.00 6.80 C ATOM 704 CG1 ILE A 44 5.117 -2.597 7.405 1.00 10.31 C ATOM 705 CG2 ILE A 44 3.513 -2.493 9.304 1.00 7.39 C ATOM 706 CD1 ILE A 44 6.215 -2.136 8.362 1.00 13.90 C ATOM 0 H ILE A 44 3.195 -1.345 5.503 1.00 4.58 H new ATOM 0 HA ILE A 44 2.798 -3.791 7.027 1.00 5.55 H new ATOM 0 HB ILE A 44 3.648 -0.976 7.811 1.00 6.80 H new ATOM 0 HG12 ILE A 44 5.093 -3.686 7.371 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.340 -2.251 6.396 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.240 -2.000 9.949 1.00 7.39 H new ATOM 0 HG22 ILE A 44 2.506 -2.212 9.611 1.00 7.39 H new ATOM 0 HG23 ILE A 44 3.629 -3.574 9.386 1.00 7.39 H new ATOM 0 HD11 ILE A 44 7.176 -2.528 8.029 1.00 13.90 H new ATOM 0 HD12 ILE A 44 6.252 -1.047 8.375 1.00 13.90 H new ATOM 0 HD13 ILE A 44 6.001 -2.504 9.365 1.00 13.90 H new ATOM 718 N PHE A 45 0.509 -2.985 7.692 1.00 6.75 N ATOM 719 CA PHE A 45 -0.724 -2.566 8.283 1.00 4.70 C ATOM 720 C PHE A 45 -0.701 -2.982 9.714 1.00 6.34 C ATOM 721 O PHE A 45 -0.771 -4.168 10.029 1.00 5.45 O ATOM 722 CB PHE A 45 -2.038 -2.963 7.590 1.00 5.51 C ATOM 723 CG PHE A 45 -3.319 -2.531 8.216 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.640 -1.194 8.185 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.199 -3.366 8.864 1.00 5.87 C ATOM 726 CE1 PHE A 45 -4.794 -0.679 8.728 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.363 -2.867 9.399 1.00 6.64 C ATOM 728 CZ PHE A 45 -5.660 -1.524 9.381 1.00 6.84 C ATOM 0 H PHE A 45 0.629 -3.998 7.680 1.00 6.75 H new ATOM 0 HA PHE A 45 -0.754 -1.484 8.158 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.013 -2.567 6.575 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.057 -4.050 7.508 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -2.950 -0.513 7.709 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -3.975 -4.419 8.953 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.017 0.374 8.643 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.067 -3.552 9.848 1.00 6.64 H new ATOM 0 HZ PHE A 45 -6.547 -1.144 9.866 1.00 6.84 H new ATOM 738 N ALA A 46 -0.511 -1.981 10.592 1.00 6.53 N ATOM 739 CA ALA A 46 -0.256 -2.153 11.989 1.00 7.15 C ATOM 740 C ALA A 46 1.024 -2.823 12.350 1.00 9.00 C ATOM 741 O ALA A 46 2.007 -2.153 12.665 1.00 11.15 O ATOM 742 CB ALA A 46 -1.463 -2.735 12.744 1.00 8.99 C ATOM 0 H ALA A 46 -0.537 -1.000 10.313 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.107 -1.132 12.340 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.214 -2.844 13.799 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.315 -2.064 12.640 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -1.717 -3.710 12.328 1.00 8.99 H new ATOM 748 N GLY A 47 1.165 -4.143 12.130 1.00 9.35 N ATOM 749 CA GLY A 47 2.329 -4.955 12.298 1.00 11.68 C ATOM 750 C GLY A 47 2.615 -5.933 11.211 1.00 11.14 C ATOM 751 O GLY A 47 3.677 -6.552 11.240 1.00 13.93 O ATOM 0 H GLY A 47 0.376 -4.697 11.799 1.00 9.35 H new ATOM 0 HA2 GLY A 47 3.192 -4.298 12.403 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.231 -5.504 13.235 1.00 11.68 H new ATOM 755 N LYS A 48 1.700 -6.249 10.277 1.00 10.47 N ATOM 756 CA LYS A 48 1.871 -7.367 9.402 1.00 8.82 C ATOM 757 C LYS A 48 2.327 -6.926 8.054 1.00 7.68 C ATOM 758 O LYS A 48 1.893 -5.897 7.540 1.00 6.47 O ATOM 759 CB LYS A 48 0.619 -8.253 9.285 1.00 9.74 C ATOM 760 CG LYS A 48 -0.674 -7.482 9.014 1.00 14.14 C ATOM 761 CD LYS A 48 -1.801 -8.456 8.664 1.00 16.32 C ATOM 762 CE LYS A 48 -2.624 -8.880 9.882 1.00 20.04 C ATOM 763 NZ LYS A 48 -3.795 -9.597 9.329 1.00 23.92 N ATOM 0 H LYS A 48 0.837 -5.727 10.127 1.00 10.47 H new ATOM 0 HA LYS A 48 2.645 -7.986 9.857 1.00 8.82 H new ATOM 0 HB2 LYS A 48 0.773 -8.975 8.483 1.00 9.74 H new ATOM 0 HB3 LYS A 48 0.503 -8.821 10.208 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.948 -6.896 9.891 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.523 -6.779 8.195 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.460 -7.992 7.931 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -1.375 -9.342 8.194 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.045 -9.524 10.544 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -2.933 -8.015 10.469 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -4.405 -9.918 10.108 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.332 -8.958 8.709 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -3.471 -10.420 8.781 1.00 23.92 H new ATOM 777 N GLN A 49 3.183 -7.762 7.440 1.00 8.89 N ATOM 778 CA GLN A 49 3.604 -7.767 6.073 1.00 7.18 C ATOM 779 C GLN A 49 2.507 -8.074 5.114 1.00 8.23 C ATOM 780 O GLN A 49 1.775 -9.044 5.308 1.00 9.70 O ATOM 781 CB GLN A 49 4.907 -8.576 5.956 1.00 11.67 C ATOM 782 CG GLN A 49 4.905 -10.041 6.397 1.00 15.82 C ATOM 783 CD GLN A 49 6.339 -10.532 6.529 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.769 -10.687 7.671 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.055 -10.721 5.388 1.00 20.67 N ATOM 0 H GLN A 49 3.628 -8.517 7.962 1.00 8.89 H new ATOM 0 HA GLN A 49 3.859 -6.759 5.747 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.222 -8.545 4.913 1.00 11.67 H new ATOM 0 HB3 GLN A 49 5.671 -8.058 6.535 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.385 -10.145 7.349 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.366 -10.650 5.671 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.617 -10.569 4.480 1.00 20.67 H new ATOM 0 HE22 GLN A 49 8.030 -11.015 5.441 1.00 20.67 H new ATOM 794 N LEU A 50 2.221 -7.200 4.132 1.00 6.51 N ATOM 795 CA LEU A 50 1.110 -7.393 3.252 1.00 7.41 C ATOM 796 C LEU A 50 1.762 -8.084 2.105 1.00 8.27 C ATOM 797 O LEU A 50 2.870 -7.715 1.718 1.00 8.34 O ATOM 798 CB LEU A 50 0.299 -6.124 2.938 1.00 7.13 C ATOM 799 CG LEU A 50 -0.046 -5.413 4.258 1.00 7.53 C ATOM 800 CD1 LEU A 50 -0.724 -4.048 4.051 1.00 9.11 C ATOM 801 CD2 LEU A 50 -0.975 -6.295 5.109 1.00 8.14 C ATOM 0 H LEU A 50 2.762 -6.356 3.947 1.00 6.51 H new ATOM 0 HA LEU A 50 0.296 -7.980 3.677 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.873 -5.460 2.291 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.613 -6.383 2.400 1.00 7.13 H new ATOM 0 HG LEU A 50 0.903 -5.242 4.766 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -0.941 -3.599 5.020 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.059 -3.393 3.488 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.653 -4.183 3.498 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.212 -5.781 6.041 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -1.895 -6.491 4.559 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -0.477 -7.239 5.332 1.00 8.14 H new ATOM 813 N GLU A 51 1.104 -9.102 1.523 1.00 9.43 N ATOM 814 CA GLU A 51 1.422 -9.746 0.286 1.00 11.90 C ATOM 815 C GLU A 51 0.859 -8.996 -0.873 1.00 11.49 C ATOM 816 O GLU A 51 0.247 -7.951 -0.657 1.00 9.88 O ATOM 817 CB GLU A 51 1.060 -11.240 0.259 1.00 16.56 C ATOM 818 CG GLU A 51 -0.387 -11.648 0.541 1.00 26.06 C ATOM 819 CD GLU A 51 -0.744 -13.037 0.032 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.108 -13.660 -0.656 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.902 -13.447 0.314 1.00 32.13 O ATOM 0 H GLU A 51 0.276 -9.509 1.958 1.00 9.43 H new ATOM 0 HA GLU A 51 2.508 -9.722 0.195 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.328 -11.628 -0.724 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.695 -11.748 0.985 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.563 -11.609 1.616 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -1.056 -10.920 0.082 1.00 26.06 H new ATOM 828 N ASP A 52 1.074 -9.358 -2.150 1.00 12.71 N ATOM 829 CA ASP A 52 0.672 -8.553 -3.262 1.00 16.56 C ATOM 830 C ASP A 52 -0.654 -8.955 -3.811 1.00 15.83 C ATOM 831 O ASP A 52 -1.629 -8.207 -3.847 1.00 17.21 O ATOM 832 CB ASP A 52 1.692 -8.724 -4.400 1.00 21.05 C ATOM 833 CG ASP A 52 3.026 -8.056 -4.100 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.674 -8.214 -3.030 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.594 -7.447 -5.045 1.00 25.82 O ATOM 0 H ASP A 52 1.536 -10.227 -2.416 1.00 12.71 H new ATOM 0 HA ASP A 52 0.613 -7.526 -2.902 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.855 -9.787 -4.579 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.279 -8.305 -5.318 1.00 21.05 H new ATOM 840 N GLY A 53 -0.833 -10.244 -4.152 1.00 15.00 N ATOM 841 CA GLY A 53 -2.105 -10.728 -4.590 1.00 11.77 C ATOM 842 C GLY A 53 -3.121 -11.120 -3.573 1.00 11.10 C ATOM 843 O GLY A 53 -3.730 -12.168 -3.783 1.00 11.25 O ATOM 0 H GLY A 53 -0.098 -10.950 -4.124 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.551 -9.958 -5.219 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.925 -11.595 -5.226 1.00 11.77 H new ATOM 847 N ARG A 54 -3.456 -10.250 -2.604 1.00 8.53 N ATOM 848 CA ARG A 54 -4.591 -10.403 -1.747 1.00 9.05 C ATOM 849 C ARG A 54 -5.360 -9.128 -1.682 1.00 8.96 C ATOM 850 O ARG A 54 -4.781 -8.044 -1.751 1.00 11.60 O ATOM 851 CB ARG A 54 -4.295 -11.021 -0.370 1.00 7.97 C ATOM 852 CG ARG A 54 -5.403 -11.334 0.637 1.00 9.62 C ATOM 853 CD ARG A 54 -4.780 -12.132 1.785 1.00 12.20 C ATOM 854 NE ARG A 54 -5.905 -12.425 2.718 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.910 -12.015 4.020 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.839 -11.564 4.736 1.00 23.38 N ATOM 857 NH2 ARG A 54 -7.133 -11.961 4.624 1.00 25.50 N ATOM 0 H ARG A 54 -2.916 -9.407 -2.410 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.226 -11.161 -2.206 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.765 -11.955 -0.553 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.596 -10.351 0.131 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -5.851 -10.413 1.011 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -6.200 -11.906 0.162 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.321 -13.051 1.421 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.996 -11.560 2.282 1.00 12.20 H new ATOM 0 HE ARG A 54 -6.704 -12.954 2.369 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.919 -11.509 4.298 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.958 -11.282 5.709 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -7.971 -12.219 4.103 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -7.209 -11.663 5.596 1.00 25.50 H new ATOM 871 N THR A 55 -6.704 -9.169 -1.698 1.00 9.05 N ATOM 872 CA THR A 55 -7.531 -8.007 -1.804 1.00 9.03 C ATOM 873 C THR A 55 -7.603 -7.227 -0.537 1.00 8.15 C ATOM 874 O THR A 55 -7.481 -7.807 0.540 1.00 5.91 O ATOM 875 CB THR A 55 -8.863 -8.236 -2.455 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.564 -9.254 -1.757 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.604 -8.672 -3.908 1.00 11.71 C ATOM 0 H THR A 55 -7.233 -10.039 -1.635 1.00 9.05 H new ATOM 0 HA THR A 55 -7.011 -7.366 -2.516 1.00 9.03 H new ATOM 0 HB THR A 55 -9.465 -7.328 -2.435 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.435 -9.402 -2.182 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.555 -8.847 -4.410 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.056 -7.888 -4.431 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.017 -9.590 -3.913 1.00 11.71 H new ATOM 885 N LEU A 56 -7.804 -5.900 -0.637 1.00 6.91 N ATOM 886 CA LEU A 56 -8.190 -4.983 0.389 1.00 8.29 C ATOM 887 C LEU A 56 -9.397 -5.390 1.163 1.00 8.05 C ATOM 888 O LEU A 56 -9.433 -5.190 2.376 1.00 10.17 O ATOM 889 CB LEU A 56 -8.397 -3.548 -0.123 1.00 6.60 C ATOM 890 CG LEU A 56 -7.115 -2.931 -0.707 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.200 -1.525 -1.323 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.897 -2.942 0.232 1.00 9.85 C ATOM 0 H LEU A 56 -7.682 -5.424 -1.531 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.334 -5.007 1.064 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.175 -3.549 -0.887 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.755 -2.923 0.696 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.980 -3.636 -1.528 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.218 -1.229 -1.691 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.910 -1.532 -2.150 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.533 -0.815 -0.566 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.045 -2.486 -0.272 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.129 -2.378 1.135 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.653 -3.970 0.499 1.00 9.85 H new ATOM 904 N SER A 57 -10.385 -6.070 0.555 1.00 8.92 N ATOM 905 CA SER A 57 -11.514 -6.755 1.103 1.00 9.00 C ATOM 906 C SER A 57 -11.063 -7.838 2.022 1.00 9.44 C ATOM 907 O SER A 57 -11.494 -7.784 3.172 1.00 10.91 O ATOM 908 CB SER A 57 -12.501 -7.045 -0.041 1.00 10.32 C ATOM 909 OG SER A 57 -13.729 -7.591 0.419 1.00 13.59 O ATOM 0 H SER A 57 -10.387 -6.147 -0.462 1.00 8.92 H new ATOM 0 HA SER A 57 -12.122 -6.167 1.791 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.700 -6.122 -0.586 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.041 -7.738 -0.745 1.00 10.32 H new ATOM 0 HG SER A 57 -14.321 -7.755 -0.345 1.00 13.59 H new ATOM 915 N ASP A 58 -10.133 -8.737 1.653 1.00 9.11 N ATOM 916 CA ASP A 58 -9.999 -9.938 2.416 1.00 7.91 C ATOM 917 C ASP A 58 -9.074 -9.595 3.533 1.00 9.12 C ATOM 918 O ASP A 58 -9.220 -10.061 4.662 1.00 8.61 O ATOM 919 CB ASP A 58 -9.511 -11.100 1.535 1.00 8.41 C ATOM 920 CG ASP A 58 -9.597 -12.483 2.165 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.730 -13.002 2.354 1.00 11.70 O ATOM 922 OD2 ASP A 58 -8.574 -13.114 2.541 1.00 10.05 O ATOM 0 H ASP A 58 -9.498 -8.641 0.860 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.948 -10.292 2.818 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -10.093 -11.103 0.613 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.474 -10.911 1.257 1.00 8.41 H new ATOM 927 N TYR A 59 -8.095 -8.693 3.340 1.00 7.97 N ATOM 928 CA TYR A 59 -7.340 -8.109 4.405 1.00 8.45 C ATOM 929 C TYR A 59 -8.178 -7.353 5.377 1.00 10.98 C ATOM 930 O TYR A 59 -7.837 -7.172 6.545 1.00 12.95 O ATOM 931 CB TYR A 59 -6.299 -7.124 3.847 1.00 7.94 C ATOM 932 CG TYR A 59 -5.006 -7.825 3.605 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.257 -8.302 4.655 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.479 -7.944 2.341 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.072 -8.964 4.437 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.246 -8.512 2.120 1.00 5.39 C ATOM 937 CZ TYR A 59 -2.570 -9.098 3.164 1.00 6.76 C ATOM 938 OH TYR A 59 -1.382 -9.853 3.063 1.00 7.63 O ATOM 0 H TYR A 59 -7.821 -8.360 2.416 1.00 7.97 H new ATOM 0 HA TYR A 59 -6.871 -8.947 4.921 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.663 -6.686 2.918 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.151 -6.304 4.549 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -4.605 -8.154 5.667 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.049 -7.581 1.498 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -2.531 -9.382 5.273 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.811 -8.498 1.132 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.542 -10.760 3.397 1.00 7.63 H new ATOM 948 N ASN A 60 -9.358 -6.830 4.995 1.00 12.38 N ATOM 949 CA ASN A 60 -10.331 -6.061 5.705 1.00 13.94 C ATOM 950 C ASN A 60 -9.853 -4.692 6.051 1.00 14.16 C ATOM 951 O ASN A 60 -9.861 -4.284 7.212 1.00 14.26 O ATOM 952 CB ASN A 60 -10.794 -6.716 7.018 1.00 19.23 C ATOM 953 CG ASN A 60 -11.438 -8.094 6.960 1.00 22.65 C ATOM 954 OD1 ASN A 60 -12.571 -8.299 6.528 1.00 25.45 O ATOM 955 ND2 ASN A 60 -10.589 -9.054 7.414 1.00 24.09 N ATOM 0 H ASN A 60 -9.671 -6.975 4.035 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.165 -6.007 5.005 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.928 -6.783 7.677 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.504 -6.039 7.493 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -10.878 -10.032 7.412 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -9.663 -8.796 7.756 1.00 24.09 H new ATOM 962 N ILE A 61 -9.412 -3.976 5.002 1.00 11.08 N ATOM 963 CA ILE A 61 -9.015 -2.604 5.063 1.00 11.78 C ATOM 964 C ILE A 61 -10.250 -1.817 4.788 1.00 13.74 C ATOM 965 O ILE A 61 -10.957 -2.076 3.815 1.00 14.60 O ATOM 966 CB ILE A 61 -8.010 -2.337 3.983 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.724 -3.157 4.181 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.662 -0.847 3.830 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.160 -3.163 5.601 1.00 11.42 C ATOM 0 H ILE A 61 -9.328 -4.373 4.066 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.572 -2.347 6.025 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.493 -2.655 3.059 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.921 -4.187 3.883 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -5.960 -2.770 3.507 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.930 -0.724 3.032 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.564 -0.286 3.584 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.245 -0.473 4.765 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.255 -3.769 5.630 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.923 -2.143 5.903 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -6.899 -3.581 6.284 1.00 11.42 H new ATOM 981 N GLN A 62 -10.501 -0.815 5.649 1.00 13.97 N ATOM 982 CA GLN A 62 -11.622 0.062 5.507 1.00 15.52 C ATOM 983 C GLN A 62 -11.276 1.445 5.072 1.00 13.94 C ATOM 984 O GLN A 62 -10.120 1.711 4.748 1.00 12.15 O ATOM 985 CB GLN A 62 -12.355 0.173 6.854 1.00 19.53 C ATOM 986 CG GLN A 62 -11.690 0.952 7.991 1.00 26.38 C ATOM 987 CD GLN A 62 -12.425 0.843 9.319 1.00 30.61 C ATOM 988 OE1 GLN A 62 -12.311 1.832 10.040 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.189 -0.210 9.716 1.00 32.71 N ATOM 0 H GLN A 62 -9.915 -0.610 6.458 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.239 -0.381 4.725 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.327 0.629 6.665 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -12.543 -0.839 7.212 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -10.670 0.590 8.120 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -11.622 2.003 7.709 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -13.281 -1.029 9.115 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -13.670 -0.181 10.615 1.00 32.71 H new ATOM 998 N LYS A 63 -12.258 2.364 5.085 1.00 11.73 N ATOM 999 CA LYS A 63 -12.097 3.698 4.597 1.00 11.97 C ATOM 1000 C LYS A 63 -11.361 4.672 5.452 1.00 10.41 C ATOM 1001 O LYS A 63 -11.408 4.596 6.678 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.485 4.248 4.227 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.487 5.729 3.845 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.832 6.139 3.241 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.968 6.271 4.257 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.687 7.354 5.226 1.00 25.97 N ATOM 0 H LYS A 63 -13.193 2.173 5.446 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.433 3.599 3.738 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.884 3.668 3.395 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.159 4.100 5.070 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.280 6.336 4.727 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -12.688 5.924 3.129 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.710 7.092 2.726 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.118 5.404 2.489 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.904 6.476 3.737 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.098 5.328 4.787 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -16.555 7.585 5.750 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -14.953 7.041 5.893 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -15.355 8.198 4.717 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.461 5.410 4.777 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.443 6.217 5.373 1.00 10.94 C ATOM 1022 C GLU A 64 -8.548 5.553 6.362 1.00 9.74 C ATOM 1023 O GLU A 64 -8.187 6.054 7.426 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.043 7.406 6.144 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.894 8.258 5.201 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.128 9.678 5.696 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.566 9.806 6.871 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -11.019 10.652 4.904 1.00 32.61 O ATOM 0 H GLU A 64 -10.444 5.445 3.758 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.856 6.495 4.498 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -10.653 7.044 6.972 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.246 8.011 6.576 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.408 8.299 4.226 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.858 7.770 5.057 1.00 24.16 H new ATOM 1035 N SER A 65 -8.076 4.347 6.000 1.00 6.85 N ATOM 1036 CA SER A 65 -7.282 3.496 6.831 1.00 6.90 C ATOM 1037 C SER A 65 -5.915 3.883 6.380 1.00 4.72 C ATOM 1038 O SER A 65 -5.734 4.047 5.175 1.00 3.91 O ATOM 1039 CB SER A 65 -7.225 1.967 6.677 1.00 7.28 C ATOM 1040 OG SER A 65 -8.415 1.295 7.063 1.00 10.56 O ATOM 0 H SER A 65 -8.258 3.945 5.080 1.00 6.85 H new ATOM 0 HA SER A 65 -7.688 3.638 7.832 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.007 1.726 5.636 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.396 1.584 7.273 1.00 7.28 H new ATOM 0 HG SER A 65 -9.044 1.287 6.312 1.00 10.56 H new ATOM 1046 N THR A 66 -4.937 4.012 7.294 1.00 4.48 N ATOM 1047 CA THR A 66 -3.599 4.369 6.937 1.00 3.80 C ATOM 1048 C THR A 66 -2.769 3.133 6.873 1.00 4.60 C ATOM 1049 O THR A 66 -2.620 2.416 7.862 1.00 5.33 O ATOM 1050 CB THR A 66 -2.966 5.267 7.958 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.742 6.392 8.346 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.641 5.853 7.439 1.00 3.40 C ATOM 0 H THR A 66 -5.076 3.867 8.294 1.00 4.48 H new ATOM 0 HA THR A 66 -3.646 4.887 5.979 1.00 3.80 H new ATOM 0 HB THR A 66 -2.842 4.606 8.816 1.00 2.85 H new ATOM 0 HG1 THR A 66 -3.250 6.915 9.013 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.206 6.500 8.201 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.949 5.042 7.213 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.829 6.433 6.535 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.137 2.849 5.721 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.117 1.848 5.651 1.00 3.85 C ATOM 1062 C LEU A 67 0.243 2.452 5.723 1.00 3.80 C ATOM 1063 O LEU A 67 0.494 3.549 5.227 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.224 1.057 4.336 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.505 0.218 4.199 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.576 0.825 3.278 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.256 -1.155 3.551 1.00 8.12 C ATOM 0 H LEU A 67 -2.333 3.314 4.834 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.264 1.184 6.503 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.172 1.756 3.501 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.361 0.396 4.253 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.837 0.164 5.236 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.442 0.164 3.243 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.878 1.799 3.663 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -3.168 0.943 2.274 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.197 -1.701 3.481 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -1.842 -1.016 2.552 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.552 -1.722 4.160 1.00 8.12 H new ATOM 1079 N HIS A 68 1.260 1.793 6.307 1.00 2.94 N ATOM 1080 CA HIS A 68 2.624 2.221 6.286 1.00 4.17 C ATOM 1081 C HIS A 68 3.588 1.535 5.379 1.00 5.32 C ATOM 1082 O HIS A 68 3.776 0.319 5.397 1.00 7.70 O ATOM 1083 CB HIS A 68 3.165 2.140 7.723 1.00 5.57 C ATOM 1084 CG HIS A 68 4.557 2.600 8.038 1.00 9.95 C ATOM 1085 ND1 HIS A 68 5.231 3.725 7.605 1.00 13.74 N ATOM 1086 CD2 HIS A 68 5.454 1.952 8.828 1.00 12.79 C ATOM 1087 CE1 HIS A 68 6.501 3.632 8.082 1.00 14.75 C ATOM 1088 NE2 HIS A 68 6.683 2.579 8.856 1.00 16.30 N ATOM 0 H HIS A 68 1.124 0.921 6.818 1.00 2.94 H new ATOM 0 HA HIS A 68 2.569 3.225 5.865 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.486 2.712 8.355 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.091 1.099 8.037 1.00 5.57 H new ATOM 0 HD1 HIS A 68 4.849 4.481 7.036 1.00 13.74 H new ATOM 0 HD2 HIS A 68 5.230 1.047 9.373 1.00 12.79 H new ATOM 0 HE1 HIS A 68 7.279 4.345 7.852 1.00 14.75 H new ATOM 1096 N LEU A 69 4.315 2.303 4.549 1.00 5.29 N ATOM 1097 CA LEU A 69 5.352 1.833 3.684 1.00 3.97 C ATOM 1098 C LEU A 69 6.706 1.838 4.307 1.00 5.07 C ATOM 1099 O LEU A 69 7.122 2.911 4.741 1.00 4.34 O ATOM 1100 CB LEU A 69 5.253 2.664 2.394 1.00 6.08 C ATOM 1101 CG LEU A 69 6.149 2.178 1.243 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.669 0.853 0.628 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.314 3.217 0.121 1.00 6.87 C ATOM 0 H LEU A 69 4.170 3.310 4.478 1.00 5.29 H new ATOM 0 HA LEU A 69 5.208 0.776 3.461 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.217 2.661 2.055 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.510 3.698 2.624 1.00 6.08 H new ATOM 0 HG LEU A 69 7.120 2.018 1.712 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.341 0.562 -0.179 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.664 0.077 1.394 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.661 0.979 0.232 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.957 2.811 -0.659 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.338 3.455 -0.301 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.764 4.123 0.527 1.00 6.87 H new ATOM 1115 N VAL A 70 7.483 0.746 4.193 1.00 4.29 N ATOM 1116 CA VAL A 70 8.872 0.680 4.525 1.00 6.26 C ATOM 1117 C VAL A 70 9.648 0.250 3.328 1.00 9.22 C ATOM 1118 O VAL A 70 9.117 0.056 2.235 1.00 9.36 O ATOM 1119 CB VAL A 70 9.122 -0.336 5.601 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.721 0.445 6.864 1.00 9.76 C ATOM 1121 CG2 VAL A 70 8.258 -1.606 5.533 1.00 8.54 C ATOM 0 H VAL A 70 7.119 -0.143 3.849 1.00 4.29 H new ATOM 0 HA VAL A 70 9.178 1.669 4.868 1.00 6.26 H new ATOM 0 HB VAL A 70 10.145 -0.707 5.539 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.856 -0.188 7.741 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.347 1.333 6.957 1.00 9.76 H new ATOM 0 HG13 VAL A 70 7.676 0.744 6.790 1.00 9.76 H new ATOM 0 HG21 VAL A 70 8.522 -2.270 6.356 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.205 -1.334 5.609 1.00 8.54 H new ATOM 0 HG23 VAL A 70 8.434 -2.115 4.586 1.00 8.54 H new ATOM 1131 N LEU A 71 10.974 0.040 3.394 1.00 12.71 N ATOM 1132 CA LEU A 71 11.790 -0.461 2.331 1.00 16.06 C ATOM 1133 C LEU A 71 11.803 -1.951 2.325 1.00 18.09 C ATOM 1134 O LEU A 71 11.934 -2.502 3.416 1.00 19.26 O ATOM 1135 CB LEU A 71 13.154 0.244 2.414 1.00 17.10 C ATOM 1136 CG LEU A 71 14.334 -0.257 1.564 1.00 19.37 C ATOM 1137 CD1 LEU A 71 14.109 0.193 0.111 1.00 19.57 C ATOM 1138 CD2 LEU A 71 15.612 0.428 2.078 1.00 17.51 C ATOM 0 H LEU A 71 11.509 0.232 4.241 1.00 12.71 H new ATOM 0 HA LEU A 71 11.386 -0.224 1.347 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.993 1.291 2.159 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.471 0.215 3.457 1.00 17.10 H new ATOM 0 HG LEU A 71 14.418 -1.342 1.623 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.936 -0.153 -0.509 1.00 19.57 H new ATOM 0 HD12 LEU A 71 13.175 -0.230 -0.260 1.00 19.57 H new ATOM 0 HD13 LEU A 71 14.056 1.281 0.071 1.00 19.57 H new ATOM 0 HD21 LEU A 71 16.467 0.090 1.492 1.00 17.51 H new ATOM 0 HD22 LEU A 71 15.510 1.509 1.981 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.766 0.171 3.126 1.00 17.51 H new ATOM 1150 N ARG A 72 11.656 -2.586 1.148 1.00 21.47 N ATOM 1151 CA ARG A 72 11.828 -4.002 1.056 1.00 25.83 C ATOM 1152 C ARG A 72 13.256 -4.313 0.763 1.00 27.74 C ATOM 1153 O ARG A 72 13.796 -3.901 -0.263 1.00 30.65 O ATOM 1154 CB ARG A 72 10.896 -4.468 -0.075 1.00 28.49 C ATOM 1155 CG ARG A 72 10.706 -5.984 0.009 1.00 31.79 C ATOM 1156 CD ARG A 72 9.767 -6.511 -1.078 1.00 34.05 C ATOM 1157 NE ARG A 72 9.854 -7.997 -1.020 1.00 35.08 N ATOM 1158 CZ ARG A 72 9.580 -8.802 -2.089 1.00 34.67 C ATOM 1159 NH1 ARG A 72 8.741 -8.353 -3.067 1.00 35.02 N ATOM 1160 NH2 ARG A 72 9.820 -10.140 -1.963 1.00 34.97 N ATOM 0 H ARG A 72 11.421 -2.125 0.269 1.00 21.47 H new ATOM 0 HA ARG A 72 11.580 -4.515 1.985 1.00 25.83 H new ATOM 0 HB2 ARG A 72 9.932 -3.966 0.004 1.00 28.49 H new ATOM 0 HB3 ARG A 72 11.318 -4.197 -1.043 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.675 -6.475 -0.081 1.00 31.79 H new ATOM 0 HG3 ARG A 72 10.306 -6.244 0.989 1.00 31.79 H new ATOM 0 HD2 ARG A 72 8.745 -6.174 -0.906 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.063 -6.142 -2.060 1.00 34.05 H new ATOM 0 HE ARG A 72 10.131 -8.434 -0.141 1.00 35.08 H new ATOM 0 HH11 ARG A 72 8.325 -7.424 -2.996 1.00 35.02 H new ATOM 0 HH12 ARG A 72 8.530 -8.946 -3.870 1.00 35.02 H new ATOM 0 HH21 ARG A 72 10.193 -10.511 -1.089 1.00 34.97 H new ATOM 0 HH22 ARG A 72 9.626 -10.769 -2.743 1.00 34.97 H new ATOM 1174 N LEU A 73 13.931 -5.000 1.700 1.00 28.93 N ATOM 1175 CA LEU A 73 15.328 -5.306 1.666 1.00 30.76 C ATOM 1176 C LEU A 73 15.369 -6.697 1.132 1.00 32.18 C ATOM 1177 O LEU A 73 14.399 -7.453 1.139 1.00 32.31 O ATOM 1178 CB LEU A 73 15.878 -5.316 3.102 1.00 30.53 C ATOM 1179 CG LEU A 73 16.136 -3.960 3.779 1.00 30.16 C ATOM 1180 CD1 LEU A 73 15.949 -4.115 5.297 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.486 -3.367 3.339 1.00 29.57 C ATOM 0 H LEU A 73 13.472 -5.365 2.535 1.00 28.93 H new ATOM 0 HA LEU A 73 15.908 -4.594 1.078 1.00 30.76 H new ATOM 0 HB2 LEU A 73 15.179 -5.874 3.725 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.815 -5.872 3.098 1.00 30.53 H new ATOM 0 HG LEU A 73 15.406 -3.218 3.455 1.00 30.16 H new ATOM 0 HD11 LEU A 73 16.130 -3.158 5.786 1.00 29.11 H new ATOM 0 HD12 LEU A 73 14.931 -4.442 5.507 1.00 29.11 H new ATOM 0 HD13 LEU A 73 16.653 -4.855 5.677 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.641 -2.408 3.834 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.290 -4.050 3.612 1.00 29.57 H new ATOM 0 HD23 LEU A 73 17.485 -3.222 2.259 1.00 29.57 H new ATOM 1193 N ARG A 74 16.574 -7.150 0.742 1.00 33.82 N ATOM 1194 CA ARG A 74 16.790 -8.447 0.179 1.00 35.33 C ATOM 1195 C ARG A 74 17.022 -9.445 1.260 1.00 36.22 C ATOM 1196 O ARG A 74 17.783 -9.152 2.180 1.00 36.70 O ATOM 1197 CB ARG A 74 17.972 -8.446 -0.805 1.00 36.91 C ATOM 1198 CG ARG A 74 17.881 -7.409 -1.926 1.00 38.62 C ATOM 1199 CD ARG A 74 16.969 -7.747 -3.107 1.00 39.75 C ATOM 1200 NE ARG A 74 17.219 -6.670 -4.106 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.698 -6.542 -5.361 1.00 41.91 C ATOM 1202 NH1 ARG A 74 15.870 -7.485 -5.898 1.00 42.75 N ATOM 1203 NH2 ARG A 74 16.948 -5.395 -6.059 1.00 41.93 N ATOM 0 H ARG A 74 17.426 -6.595 0.821 1.00 33.82 H new ATOM 0 HA ARG A 74 15.894 -8.722 -0.377 1.00 35.33 H new ATOM 0 HB2 ARG A 74 18.891 -8.273 -0.245 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.053 -9.436 -1.253 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.540 -6.469 -1.492 1.00 38.62 H new ATOM 0 HG3 ARG A 74 18.886 -7.237 -2.311 1.00 38.62 H new ATOM 0 HD2 ARG A 74 17.203 -8.729 -3.518 1.00 39.75 H new ATOM 0 HD3 ARG A 74 15.922 -7.769 -2.804 1.00 39.75 H new ATOM 0 HE ARG A 74 17.862 -5.934 -3.814 1.00 41.13 H new ATOM 0 HH11 ARG A 74 15.624 -8.315 -5.358 1.00 42.75 H new ATOM 0 HH12 ARG A 74 15.497 -7.360 -6.839 1.00 42.75 H new ATOM 0 HH21 ARG A 74 17.514 -4.656 -5.641 1.00 41.93 H new ATOM 0 HH22 ARG A 74 16.569 -5.277 -6.999 1.00 41.93 H new ATOM 1217 N GLY A 75 16.265 -10.545 1.101 1.00 36.31 N ATOM 1218 CA GLY A 75 16.146 -11.648 2.005 1.00 36.07 C ATOM 1219 C GLY A 75 14.767 -12.196 1.873 1.00 36.16 C ATOM 1220 O GLY A 75 14.522 -13.395 1.994 1.00 36.26 O ATOM 0 H GLY A 75 15.688 -10.672 0.270 1.00 36.31 H new ATOM 0 HA2 GLY A 75 16.886 -12.414 1.773 1.00 36.07 H new ATOM 0 HA3 GLY A 75 16.333 -11.325 3.029 1.00 36.07 H new ATOM 1224 N GLY A 76 13.801 -11.276 1.695 1.00 36.05 N ATOM 1225 CA GLY A 76 12.422 -11.577 1.466 1.00 36.19 C ATOM 1226 C GLY A 76 11.647 -10.515 0.699 1.00 36.20 C ATOM 1227 O GLY A 76 12.089 -10.014 -0.369 1.00 36.13 O ATOM 1228 OXT GLY A 76 10.601 -9.991 1.167 1.00 36.27 O ATOM 0 H GLY A 76 13.992 -10.274 1.712 1.00 36.05 H new ATOM 0 HA2 GLY A 76 12.358 -12.517 0.919 1.00 36.19 H new ATOM 0 HA3 GLY A 76 11.936 -11.735 2.429 1.00 36.19 H new TER 1232 GLY A 76