USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 557 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 33 TYR OH : rot 25:sc= 2.36 USER MOD Set 1.2: A 70 LYS NZ :NH3+ 169:sc= 2.42 (180deg=0.942) USER MOD Single : A 1 ALA N :NH3+ -156:sc= 0.773 (180deg=-0.00983!) USER MOD Single : A 2 TYR OH : rot 150:sc= 1.29 USER MOD Single : A 5 THR OG1 : rot -77:sc= 1.05 USER MOD Single : A 11 THR OG1 : rot 84:sc= 0.793 USER MOD Single : A 12 LYS NZ :NH3+ -167:sc= 1.08 (180deg=-0.0914!) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0852 USER MOD Single : A 24 CYS SG : rot 180:sc=-0.00495 USER MOD Single : A 26 HIS : no HE2:sc= -2.33 K(o=-2.3,f=-4.1!) USER MOD Single : A 31 GLN : amide:sc= 0.0485 K(o=0.049,f=-1.5) USER MOD Single : A 32 TYR OH : rot 30:sc= 1.23 USER MOD Single : A 52 SER OG : rot 83:sc= 0.199 USER MOD Single : A 55 TYR OH : rot 89:sc= 1.22 USER MOD Single : A 56 HIS : no HE2:sc= 0.484 K(o=0.48,f=-6.6!) USER MOD Single : A 65 LYS NZ :NH3+ -176:sc= 2.76 (180deg=2.68) USER MOD Single : A 66 SER OG : rot 112:sc= 1.29 USER MOD Single : A 67 TYR OH : rot -163:sc= 1.23 USER MOD Single : A 69 GLN : amide:sc= 0.128 X(o=0.13,f=-0.12) USER MOD Single : A 71 ASN : amide:sc= -2.68! C(o=-2.7!,f=-3.8!) USER MOD Single : A 76 LYS NZ :NH3+ 129:sc= 1.16 (180deg=0.413) USER MOD Single : A 77 LYS NZ :NH3+ 170:sc= 2.62 (180deg=2.17) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.777 -4.380 8.768 1.00 0.00 N ATOM 2 CA ALA A 1 -1.089 -3.467 7.854 1.00 0.00 C ATOM 3 C ALA A 1 -1.966 -2.414 7.197 1.00 0.00 C ATOM 4 O ALA A 1 -3.180 -2.473 7.372 1.00 0.00 O ATOM 5 CB ALA A 1 0.402 -3.685 7.602 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.094 -4.768 9.450 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.521 -3.864 9.279 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.205 -5.157 8.225 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.356 -2.710 7.574 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.767 -2.931 6.905 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.946 -3.603 8.543 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.558 -4.677 7.178 1.00 0.00 H new ATOM 12 N TYR A 2 -1.412 -1.600 6.300 1.00 0.00 N ATOM 13 CA TYR A 2 -2.165 -1.015 5.202 1.00 0.00 C ATOM 14 C TYR A 2 -1.347 -1.291 3.939 1.00 0.00 C ATOM 15 O TYR A 2 -0.146 -1.032 3.930 1.00 0.00 O ATOM 16 CB TYR A 2 -2.379 0.469 5.478 1.00 0.00 C ATOM 17 CG TYR A 2 -3.628 0.748 6.285 1.00 0.00 C ATOM 18 CD1 TYR A 2 -3.616 0.606 7.684 1.00 0.00 C ATOM 19 CD2 TYR A 2 -4.840 1.012 5.619 1.00 0.00 C ATOM 20 CE1 TYR A 2 -4.805 0.755 8.419 1.00 0.00 C ATOM 21 CE2 TYR A 2 -6.023 1.180 6.356 1.00 0.00 C ATOM 22 CZ TYR A 2 -6.000 1.088 7.759 1.00 0.00 C ATOM 23 OH TYR A 2 -7.132 1.315 8.478 1.00 0.00 O ATOM 0 H TYR A 2 -0.429 -1.330 6.318 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.161 -1.442 5.081 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.513 0.862 6.012 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.439 1.004 4.530 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.691 0.382 8.195 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.860 1.085 4.542 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -4.800 0.614 9.490 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.953 1.380 5.844 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.699 1.957 8.002 1.00 0.00 H new ATOM 33 N VAL A 3 -1.959 -1.909 2.925 1.00 0.00 N ATOM 34 CA VAL A 3 -1.273 -2.581 1.829 1.00 0.00 C ATOM 35 C VAL A 3 -1.823 -2.079 0.500 1.00 0.00 C ATOM 36 O VAL A 3 -2.944 -1.585 0.418 1.00 0.00 O ATOM 37 CB VAL A 3 -1.460 -4.106 1.965 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.343 -4.849 1.222 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.484 -4.584 3.425 1.00 0.00 C ATOM 0 H VAL A 3 -2.975 -1.954 2.846 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.206 -2.359 1.865 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.432 -4.331 1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.489 -5.924 1.327 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.368 -4.581 0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.623 -4.571 1.644 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.618 -5.665 3.452 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.543 -4.323 3.909 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.308 -4.103 3.952 1.00 0.00 H new ATOM 49 N ILE A 4 -1.021 -2.187 -0.554 1.00 0.00 N ATOM 50 CA ILE A 4 -1.443 -1.776 -1.879 1.00 0.00 C ATOM 51 C ILE A 4 -2.614 -2.640 -2.356 1.00 0.00 C ATOM 52 O ILE A 4 -2.800 -3.759 -1.879 1.00 0.00 O ATOM 53 CB ILE A 4 -0.228 -1.888 -2.827 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.231 -0.788 -3.898 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.175 -3.250 -3.508 1.00 0.00 C ATOM 56 CD1 ILE A 4 0.015 0.608 -3.313 1.00 0.00 C ATOM 0 H ILE A 4 -0.072 -2.558 -0.511 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.794 -0.744 -1.866 1.00 0.00 H new ATOM 0 HB ILE A 4 0.657 -1.765 -2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.537 -1.007 -4.640 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.189 -0.796 -4.418 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.692 -3.294 -4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.096 -4.032 -2.752 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.083 -3.400 -4.092 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.002 1.346 -4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.767 0.843 -2.591 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.985 0.629 -2.816 1.00 0.00 H new ATOM 68 N THR A 5 -3.348 -2.160 -3.358 1.00 0.00 N ATOM 69 CA THR A 5 -4.168 -3.016 -4.197 1.00 0.00 C ATOM 70 C THR A 5 -3.798 -2.760 -5.660 1.00 0.00 C ATOM 71 O THR A 5 -2.850 -3.343 -6.189 1.00 0.00 O ATOM 72 CB THR A 5 -5.661 -2.768 -3.919 1.00 0.00 C ATOM 73 OG1 THR A 5 -5.944 -1.383 -3.934 1.00 0.00 O ATOM 74 CG2 THR A 5 -6.127 -3.374 -2.597 1.00 0.00 C ATOM 0 H THR A 5 -3.388 -1.171 -3.606 1.00 0.00 H new ATOM 0 HA THR A 5 -3.981 -4.066 -3.971 1.00 0.00 H new ATOM 0 HB THR A 5 -6.211 -3.267 -4.717 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.634 -0.977 -3.098 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.188 -3.167 -2.456 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.967 -4.452 -2.615 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.559 -2.936 -1.776 1.00 0.00 H new ATOM 82 N GLU A 6 -4.592 -1.901 -6.299 1.00 0.00 N ATOM 83 CA GLU A 6 -4.878 -1.972 -7.720 1.00 0.00 C ATOM 84 C GLU A 6 -5.183 -0.580 -8.299 1.00 0.00 C ATOM 85 O GLU A 6 -4.446 -0.152 -9.181 1.00 0.00 O ATOM 86 CB GLU A 6 -5.935 -3.054 -7.946 1.00 0.00 C ATOM 87 CG GLU A 6 -6.431 -3.208 -9.390 1.00 0.00 C ATOM 88 CD GLU A 6 -6.018 -4.562 -9.965 1.00 0.00 C ATOM 89 OE1 GLU A 6 -4.792 -4.760 -10.107 1.00 0.00 O ATOM 90 OE2 GLU A 6 -6.914 -5.404 -10.196 1.00 0.00 O ATOM 0 H GLU A 6 -5.059 -1.125 -5.830 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.005 -2.283 -8.294 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.526 -4.010 -7.618 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.792 -2.838 -7.308 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.516 -3.112 -9.418 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.024 -2.407 -10.006 1.00 0.00 H new ATOM 97 N PRO A 7 -6.200 0.171 -7.826 1.00 0.00 N ATOM 98 CA PRO A 7 -6.484 1.508 -8.343 1.00 0.00 C ATOM 99 C PRO A 7 -5.275 2.452 -8.472 1.00 0.00 C ATOM 100 O PRO A 7 -5.292 3.337 -9.324 1.00 0.00 O ATOM 101 CB PRO A 7 -7.552 2.112 -7.432 1.00 0.00 C ATOM 102 CG PRO A 7 -8.202 0.928 -6.715 1.00 0.00 C ATOM 103 CD PRO A 7 -7.298 -0.279 -6.979 1.00 0.00 C ATOM 0 HA PRO A 7 -6.819 1.397 -9.374 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.110 2.807 -6.718 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.288 2.672 -8.009 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.291 1.121 -5.646 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.209 0.750 -7.092 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.917 -0.685 -6.042 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.857 -1.077 -7.468 1.00 0.00 H new ATOM 111 N CYS A 8 -4.244 2.293 -7.634 1.00 0.00 N ATOM 112 CA CYS A 8 -3.026 3.092 -7.721 1.00 0.00 C ATOM 113 C CYS A 8 -2.305 2.895 -9.066 1.00 0.00 C ATOM 114 O CYS A 8 -1.707 3.846 -9.570 1.00 0.00 O ATOM 115 CB CYS A 8 -2.113 2.745 -6.569 1.00 0.00 C ATOM 116 SG CYS A 8 -0.506 3.595 -6.569 1.00 0.00 S ATOM 0 H CYS A 8 -4.235 1.607 -6.879 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.303 4.144 -7.661 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.628 2.976 -5.636 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.937 1.669 -6.578 1.00 0.00 H new ATOM 121 N ILE A 9 -2.351 1.682 -9.643 1.00 0.00 N ATOM 122 CA ILE A 9 -1.538 1.252 -10.782 1.00 0.00 C ATOM 123 C ILE A 9 -1.391 2.359 -11.827 1.00 0.00 C ATOM 124 O ILE A 9 -2.375 2.881 -12.348 1.00 0.00 O ATOM 125 CB ILE A 9 -2.052 -0.077 -11.357 1.00 0.00 C ATOM 126 CG1 ILE A 9 -1.738 -1.185 -10.341 1.00 0.00 C ATOM 127 CG2 ILE A 9 -1.374 -0.430 -12.695 1.00 0.00 C ATOM 128 CD1 ILE A 9 -2.437 -2.503 -10.648 1.00 0.00 C ATOM 0 H ILE A 9 -2.981 0.951 -9.313 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.526 1.057 -10.426 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.122 0.017 -11.540 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.661 -1.351 -10.316 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.032 -0.850 -9.346 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.768 -1.377 -13.064 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.576 0.355 -13.423 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.298 -0.519 -12.545 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.171 -3.241 -9.891 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.516 -2.352 -10.644 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.124 -2.861 -11.629 1.00 0.00 H new ATOM 140 N GLY A 10 -0.141 2.731 -12.101 1.00 0.00 N ATOM 141 CA GLY A 10 0.228 3.737 -13.082 1.00 0.00 C ATOM 142 C GLY A 10 0.428 5.116 -12.456 1.00 0.00 C ATOM 143 O GLY A 10 1.181 5.928 -12.990 1.00 0.00 O ATOM 0 H GLY A 10 0.665 2.324 -11.628 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.147 3.432 -13.583 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.547 3.797 -13.846 1.00 0.00 H new ATOM 147 N THR A 11 -0.235 5.399 -11.332 1.00 0.00 N ATOM 148 CA THR A 11 -0.108 6.671 -10.633 1.00 0.00 C ATOM 149 C THR A 11 1.294 6.779 -10.034 1.00 0.00 C ATOM 150 O THR A 11 2.024 7.725 -10.324 1.00 0.00 O ATOM 151 CB THR A 11 -1.208 6.802 -9.565 1.00 0.00 C ATOM 152 OG1 THR A 11 -2.451 6.443 -10.132 1.00 0.00 O ATOM 153 CG2 THR A 11 -1.294 8.230 -9.017 1.00 0.00 C ATOM 0 H THR A 11 -0.877 4.746 -10.883 1.00 0.00 H new ATOM 0 HA THR A 11 -0.241 7.497 -11.331 1.00 0.00 H new ATOM 0 HB THR A 11 -0.960 6.137 -8.738 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.553 5.469 -10.106 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.081 8.284 -8.265 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.341 8.504 -8.565 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.521 8.919 -9.831 1.00 0.00 H new ATOM 161 N LYS A 12 1.662 5.790 -9.212 1.00 0.00 N ATOM 162 CA LYS A 12 2.973 5.623 -8.592 1.00 0.00 C ATOM 163 C LYS A 12 3.325 6.724 -7.581 1.00 0.00 C ATOM 164 O LYS A 12 3.538 6.415 -6.415 1.00 0.00 O ATOM 165 CB LYS A 12 4.072 5.434 -9.653 1.00 0.00 C ATOM 166 CG LYS A 12 5.331 4.829 -9.012 1.00 0.00 C ATOM 167 CD LYS A 12 6.494 4.662 -10.002 1.00 0.00 C ATOM 168 CE LYS A 12 7.181 5.983 -10.373 1.00 0.00 C ATOM 169 NZ LYS A 12 7.837 6.616 -9.215 1.00 0.00 N ATOM 0 H LYS A 12 1.015 5.046 -8.950 1.00 0.00 H new ATOM 0 HA LYS A 12 2.915 4.708 -8.003 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.711 4.782 -10.449 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.314 6.393 -10.112 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.653 5.465 -8.188 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.083 3.857 -8.586 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.233 3.987 -9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.121 4.189 -10.910 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.921 5.799 -11.152 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.444 6.669 -10.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.093 7.595 -9.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.185 6.617 -8.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.696 6.084 -8.969 1.00 0.00 H new ATOM 183 N ASP A 13 3.461 7.974 -8.033 1.00 0.00 N ATOM 184 CA ASP A 13 3.996 9.081 -7.249 1.00 0.00 C ATOM 185 C ASP A 13 2.868 10.047 -6.885 1.00 0.00 C ATOM 186 O ASP A 13 2.614 11.004 -7.615 1.00 0.00 O ATOM 187 CB ASP A 13 5.116 9.793 -8.034 1.00 0.00 C ATOM 188 CG ASP A 13 6.334 8.913 -8.272 1.00 0.00 C ATOM 189 OD1 ASP A 13 6.583 8.003 -7.452 1.00 0.00 O ATOM 190 OD2 ASP A 13 7.019 9.075 -9.306 1.00 0.00 O ATOM 0 H ASP A 13 3.194 8.247 -8.979 1.00 0.00 H new ATOM 0 HA ASP A 13 4.428 8.699 -6.324 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.723 10.125 -8.995 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.422 10.686 -7.489 1.00 0.00 H new ATOM 195 N ALA A 14 2.207 9.817 -5.748 1.00 0.00 N ATOM 196 CA ALA A 14 1.222 10.737 -5.193 1.00 0.00 C ATOM 197 C ALA A 14 1.293 10.747 -3.659 1.00 0.00 C ATOM 198 O ALA A 14 2.331 10.428 -3.079 1.00 0.00 O ATOM 199 CB ALA A 14 -0.172 10.413 -5.749 1.00 0.00 C ATOM 0 H ALA A 14 2.345 8.978 -5.185 1.00 0.00 H new ATOM 0 HA ALA A 14 1.449 11.756 -5.505 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.901 11.105 -5.329 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.162 10.511 -6.835 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.443 9.392 -5.479 1.00 0.00 H new ATOM 205 N SER A 15 0.201 11.163 -3.010 1.00 0.00 N ATOM 206 CA SER A 15 0.091 11.589 -1.623 1.00 0.00 C ATOM 207 C SER A 15 0.853 10.754 -0.592 1.00 0.00 C ATOM 208 O SER A 15 1.332 11.294 0.400 1.00 0.00 O ATOM 209 CB SER A 15 -1.397 11.585 -1.278 1.00 0.00 C ATOM 210 OG SER A 15 -2.152 12.134 -2.345 1.00 0.00 O ATOM 0 H SER A 15 -0.700 11.212 -3.486 1.00 0.00 H new ATOM 0 HA SER A 15 0.559 12.572 -1.561 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.728 10.566 -1.076 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.568 12.161 -0.369 1.00 0.00 H new ATOM 0 HG SER A 15 -3.104 12.124 -2.111 1.00 0.00 H new ATOM 216 N CYS A 16 0.908 9.440 -0.791 1.00 0.00 N ATOM 217 CA CYS A 16 1.479 8.486 0.144 1.00 0.00 C ATOM 218 C CYS A 16 3.007 8.627 0.257 1.00 0.00 C ATOM 219 O CYS A 16 3.594 8.190 1.248 1.00 0.00 O ATOM 220 CB CYS A 16 1.054 7.091 -0.247 1.00 0.00 C ATOM 221 SG CYS A 16 1.721 6.483 -1.817 1.00 0.00 S ATOM 0 H CYS A 16 0.544 9.000 -1.636 1.00 0.00 H new ATOM 0 HA CYS A 16 1.096 8.697 1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.353 6.404 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.034 7.063 -0.300 1.00 0.00 H new ATOM 226 N VAL A 17 3.662 9.255 -0.728 1.00 0.00 N ATOM 227 CA VAL A 17 5.108 9.441 -0.731 1.00 0.00 C ATOM 228 C VAL A 17 5.618 10.027 0.601 1.00 0.00 C ATOM 229 O VAL A 17 5.245 11.132 0.992 1.00 0.00 O ATOM 230 CB VAL A 17 5.520 10.260 -1.970 1.00 0.00 C ATOM 231 CG1 VAL A 17 5.043 11.719 -1.929 1.00 0.00 C ATOM 232 CG2 VAL A 17 7.038 10.226 -2.186 1.00 0.00 C ATOM 0 H VAL A 17 3.196 9.648 -1.546 1.00 0.00 H new ATOM 0 HA VAL A 17 5.596 8.469 -0.808 1.00 0.00 H new ATOM 0 HB VAL A 17 5.019 9.777 -2.809 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.369 12.234 -2.833 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.955 11.745 -1.869 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.466 12.216 -1.056 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.293 10.814 -3.068 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.539 10.645 -1.313 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.362 9.195 -2.330 1.00 0.00 H new ATOM 242 N GLU A 18 6.460 9.264 1.308 1.00 0.00 N ATOM 243 CA GLU A 18 7.202 9.666 2.497 1.00 0.00 C ATOM 244 C GLU A 18 6.348 10.145 3.684 1.00 0.00 C ATOM 245 O GLU A 18 6.897 10.722 4.621 1.00 0.00 O ATOM 246 CB GLU A 18 8.272 10.696 2.107 1.00 0.00 C ATOM 247 CG GLU A 18 9.321 10.113 1.152 1.00 0.00 C ATOM 248 CD GLU A 18 10.342 11.175 0.768 1.00 0.00 C ATOM 249 OE1 GLU A 18 11.195 11.477 1.628 1.00 0.00 O ATOM 250 OE2 GLU A 18 10.237 11.679 -0.371 1.00 0.00 O ATOM 0 H GLU A 18 6.649 8.296 1.047 1.00 0.00 H new ATOM 0 HA GLU A 18 7.673 8.760 2.879 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.792 11.554 1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.767 11.061 3.007 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.825 9.271 1.626 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.832 9.729 0.256 1.00 0.00 H new ATOM 257 N VAL A 19 5.037 9.875 3.717 1.00 0.00 N ATOM 258 CA VAL A 19 4.233 10.236 4.888 1.00 0.00 C ATOM 259 C VAL A 19 4.404 9.223 6.027 1.00 0.00 C ATOM 260 O VAL A 19 4.077 9.516 7.175 1.00 0.00 O ATOM 261 CB VAL A 19 2.750 10.434 4.525 1.00 0.00 C ATOM 262 CG1 VAL A 19 2.605 11.431 3.370 1.00 0.00 C ATOM 263 CG2 VAL A 19 2.027 9.120 4.201 1.00 0.00 C ATOM 0 H VAL A 19 4.521 9.419 2.965 1.00 0.00 H new ATOM 0 HA VAL A 19 4.607 11.195 5.248 1.00 0.00 H new ATOM 0 HB VAL A 19 2.266 10.841 5.413 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.550 11.557 3.129 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.027 12.392 3.664 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.135 11.054 2.495 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.986 9.329 3.954 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.512 8.638 3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.068 8.459 5.067 1.00 0.00 H new ATOM 273 N CYS A 20 4.853 8.008 5.704 1.00 0.00 N ATOM 274 CA CYS A 20 4.794 6.867 6.601 1.00 0.00 C ATOM 275 C CYS A 20 5.779 6.995 7.775 1.00 0.00 C ATOM 276 O CYS A 20 6.989 7.062 7.552 1.00 0.00 O ATOM 277 CB CYS A 20 5.037 5.620 5.798 1.00 0.00 C ATOM 278 SG CYS A 20 5.120 4.059 6.708 1.00 0.00 S ATOM 0 H CYS A 20 5.272 7.793 4.799 1.00 0.00 H new ATOM 0 HA CYS A 20 3.805 6.821 7.057 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.245 5.537 5.054 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.973 5.745 5.254 1.00 0.00 H new ATOM 283 N PRO A 21 5.290 6.988 9.033 1.00 0.00 N ATOM 284 CA PRO A 21 6.122 7.029 10.229 1.00 0.00 C ATOM 285 C PRO A 21 7.282 6.033 10.217 1.00 0.00 C ATOM 286 O PRO A 21 8.335 6.326 10.777 1.00 0.00 O ATOM 287 CB PRO A 21 5.180 6.723 11.398 1.00 0.00 C ATOM 288 CG PRO A 21 3.836 7.247 10.907 1.00 0.00 C ATOM 289 CD PRO A 21 3.884 6.955 9.409 1.00 0.00 C ATOM 0 HA PRO A 21 6.597 8.007 10.302 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.141 5.656 11.615 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.498 7.223 12.313 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.002 6.738 11.391 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.720 8.312 11.108 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.445 5.982 9.188 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.314 7.697 8.849 1.00 0.00 H new ATOM 297 N VAL A 22 7.072 4.853 9.622 1.00 0.00 N ATOM 298 CA VAL A 22 8.063 3.788 9.565 1.00 0.00 C ATOM 299 C VAL A 22 8.475 3.522 8.109 1.00 0.00 C ATOM 300 O VAL A 22 8.763 2.384 7.748 1.00 0.00 O ATOM 301 CB VAL A 22 7.519 2.571 10.342 1.00 0.00 C ATOM 302 CG1 VAL A 22 6.323 1.894 9.654 1.00 0.00 C ATOM 303 CG2 VAL A 22 8.619 1.565 10.711 1.00 0.00 C ATOM 0 H VAL A 22 6.194 4.614 9.162 1.00 0.00 H new ATOM 0 HA VAL A 22 8.994 4.068 10.058 1.00 0.00 H new ATOM 0 HB VAL A 22 7.136 2.975 11.279 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.991 1.046 10.253 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.507 2.610 9.554 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.622 1.545 8.666 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.180 0.729 11.256 1.00 0.00 H new ATOM 0 HG22 VAL A 22 9.094 1.196 9.802 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.365 2.055 11.337 1.00 0.00 H new ATOM 313 N ASP A 23 8.496 4.584 7.291 1.00 0.00 N ATOM 314 CA ASP A 23 9.201 4.737 6.024 1.00 0.00 C ATOM 315 C ASP A 23 8.842 3.820 4.842 1.00 0.00 C ATOM 316 O ASP A 23 8.838 4.311 3.714 1.00 0.00 O ATOM 317 CB ASP A 23 10.713 4.859 6.251 1.00 0.00 C ATOM 318 CG ASP A 23 11.424 3.521 6.417 1.00 0.00 C ATOM 319 OD1 ASP A 23 11.585 2.829 5.390 1.00 0.00 O ATOM 320 OD2 ASP A 23 11.828 3.237 7.565 1.00 0.00 O ATOM 0 H ASP A 23 7.973 5.427 7.526 1.00 0.00 H new ATOM 0 HA ASP A 23 8.795 5.676 5.648 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.155 5.392 5.409 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.889 5.465 7.140 1.00 0.00 H new ATOM 325 N CYS A 24 8.582 2.522 5.040 1.00 0.00 N ATOM 326 CA CYS A 24 8.719 1.519 3.983 1.00 0.00 C ATOM 327 C CYS A 24 7.544 1.476 2.994 1.00 0.00 C ATOM 328 O CYS A 24 6.865 0.455 2.852 1.00 0.00 O ATOM 329 CB CYS A 24 8.991 0.132 4.576 1.00 0.00 C ATOM 330 SG CYS A 24 9.708 -0.878 3.251 1.00 0.00 S ATOM 0 H CYS A 24 8.272 2.141 5.934 1.00 0.00 H new ATOM 0 HA CYS A 24 9.581 1.832 3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.675 0.201 5.422 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.070 -0.316 4.947 1.00 0.00 H new ATOM 0 HG CYS A 24 9.961 -2.071 3.703 1.00 0.00 H new ATOM 336 N ILE A 25 7.339 2.577 2.270 1.00 0.00 N ATOM 337 CA ILE A 25 6.667 2.633 0.982 1.00 0.00 C ATOM 338 C ILE A 25 7.818 2.627 -0.018 1.00 0.00 C ATOM 339 O ILE A 25 8.617 3.562 -0.016 1.00 0.00 O ATOM 340 CB ILE A 25 5.838 3.931 0.845 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.500 3.896 1.599 1.00 0.00 C ATOM 342 CG2 ILE A 25 5.493 4.222 -0.624 1.00 0.00 C ATOM 343 CD1 ILE A 25 4.644 3.589 3.086 1.00 0.00 C ATOM 0 H ILE A 25 7.654 3.495 2.585 1.00 0.00 H new ATOM 0 HA ILE A 25 5.965 1.812 0.836 1.00 0.00 H new ATOM 0 HB ILE A 25 6.478 4.701 1.276 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.001 4.858 1.482 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.855 3.145 1.143 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.910 5.141 -0.686 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.413 4.336 -1.198 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.911 3.395 -1.032 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.659 3.581 3.553 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.114 2.614 3.212 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.262 4.353 3.557 1.00 0.00 H new ATOM 355 N HIS A 26 7.942 1.586 -0.840 1.00 0.00 N ATOM 356 CA HIS A 26 8.962 1.496 -1.860 1.00 0.00 C ATOM 357 C HIS A 26 8.309 1.313 -3.226 1.00 0.00 C ATOM 358 O HIS A 26 7.094 1.170 -3.311 1.00 0.00 O ATOM 359 CB HIS A 26 9.877 0.335 -1.493 1.00 0.00 C ATOM 360 CG HIS A 26 9.503 -0.987 -2.099 1.00 0.00 C ATOM 361 ND1 HIS A 26 10.206 -1.659 -3.074 1.00 0.00 N ATOM 362 CD2 HIS A 26 8.411 -1.740 -1.776 1.00 0.00 C ATOM 363 CE1 HIS A 26 9.569 -2.817 -3.304 1.00 0.00 C ATOM 364 NE2 HIS A 26 8.485 -2.919 -2.522 1.00 0.00 N ATOM 0 H HIS A 26 7.324 0.775 -0.808 1.00 0.00 H new ATOM 0 HA HIS A 26 9.555 2.409 -1.917 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.893 0.583 -1.799 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.888 0.230 -0.408 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.056 -1.335 -3.537 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.634 -1.474 -1.074 1.00 0.00 H new ATOM 0 HE1 HIS A 26 9.885 -3.562 -4.019 1.00 0.00 H new ATOM 372 N GLU A 27 9.107 1.270 -4.293 1.00 0.00 N ATOM 373 CA GLU A 27 8.594 1.112 -5.639 1.00 0.00 C ATOM 374 C GLU A 27 8.731 -0.336 -6.085 1.00 0.00 C ATOM 375 O GLU A 27 9.771 -0.949 -5.842 1.00 0.00 O ATOM 376 CB GLU A 27 9.312 2.042 -6.619 1.00 0.00 C ATOM 377 CG GLU A 27 9.633 3.426 -6.046 1.00 0.00 C ATOM 378 CD GLU A 27 10.085 4.367 -7.154 1.00 0.00 C ATOM 379 OE1 GLU A 27 9.193 4.878 -7.868 1.00 0.00 O ATOM 380 OE2 GLU A 27 11.312 4.543 -7.296 1.00 0.00 O ATOM 0 H GLU A 27 10.123 1.344 -4.241 1.00 0.00 H new ATOM 0 HA GLU A 27 7.538 1.384 -5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.240 1.569 -6.939 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.693 2.163 -7.508 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.753 3.834 -5.550 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.414 3.342 -5.291 1.00 0.00 H new ATOM 387 N GLY A 28 7.703 -0.869 -6.750 1.00 0.00 N ATOM 388 CA GLY A 28 7.836 -2.133 -7.467 1.00 0.00 C ATOM 389 C GLY A 28 7.899 -1.890 -8.968 1.00 0.00 C ATOM 390 O GLY A 28 8.572 -0.967 -9.419 1.00 0.00 O ATOM 0 H GLY A 28 6.776 -0.446 -6.805 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.737 -2.651 -7.138 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.992 -2.781 -7.233 1.00 0.00 H new ATOM 394 N GLU A 29 7.212 -2.735 -9.739 1.00 0.00 N ATOM 395 CA GLU A 29 7.264 -2.746 -11.183 1.00 0.00 C ATOM 396 C GLU A 29 6.727 -1.434 -11.752 1.00 0.00 C ATOM 397 O GLU A 29 7.438 -0.694 -12.428 1.00 0.00 O ATOM 398 CB GLU A 29 6.432 -3.938 -11.680 1.00 0.00 C ATOM 399 CG GLU A 29 6.957 -5.295 -11.178 1.00 0.00 C ATOM 400 CD GLU A 29 6.356 -5.745 -9.853 1.00 0.00 C ATOM 401 OE1 GLU A 29 5.727 -4.915 -9.155 1.00 0.00 O ATOM 402 OE2 GLU A 29 6.506 -6.938 -9.519 1.00 0.00 O ATOM 0 H GLU A 29 6.590 -3.446 -9.355 1.00 0.00 H new ATOM 0 HA GLU A 29 8.296 -2.847 -11.520 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.399 -3.813 -11.355 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.425 -3.939 -12.770 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.752 -6.053 -11.934 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.040 -5.236 -11.072 1.00 0.00 H new ATOM 409 N ASP A 30 5.442 -1.193 -11.492 1.00 0.00 N ATOM 410 CA ASP A 30 4.694 -0.039 -11.948 1.00 0.00 C ATOM 411 C ASP A 30 4.441 0.876 -10.750 1.00 0.00 C ATOM 412 O ASP A 30 5.018 1.955 -10.636 1.00 0.00 O ATOM 413 CB ASP A 30 3.396 -0.547 -12.592 1.00 0.00 C ATOM 414 CG ASP A 30 2.433 0.594 -12.840 1.00 0.00 C ATOM 415 OD1 ASP A 30 1.702 0.895 -11.873 1.00 0.00 O ATOM 416 OD2 ASP A 30 2.441 1.134 -13.963 1.00 0.00 O ATOM 0 H ASP A 30 4.876 -1.830 -10.932 1.00 0.00 H new ATOM 0 HA ASP A 30 5.237 0.542 -12.694 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.624 -1.047 -13.533 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.929 -1.288 -11.943 1.00 0.00 H new ATOM 421 N GLN A 31 3.584 0.414 -9.843 1.00 0.00 N ATOM 422 CA GLN A 31 3.138 1.168 -8.682 1.00 0.00 C ATOM 423 C GLN A 31 4.101 0.971 -7.512 1.00 0.00 C ATOM 424 O GLN A 31 5.032 0.160 -7.561 1.00 0.00 O ATOM 425 CB GLN A 31 1.692 0.790 -8.305 1.00 0.00 C ATOM 426 CG GLN A 31 1.439 -0.725 -8.342 1.00 0.00 C ATOM 427 CD GLN A 31 0.184 -1.173 -7.583 1.00 0.00 C ATOM 428 OE1 GLN A 31 -0.609 -0.359 -7.130 1.00 0.00 O ATOM 429 NE2 GLN A 31 -0.032 -2.481 -7.447 1.00 0.00 N ATOM 0 H GLN A 31 3.173 -0.518 -9.899 1.00 0.00 H new ATOM 0 HA GLN A 31 3.139 2.228 -8.934 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.473 1.165 -7.305 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.003 1.285 -8.989 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.354 -1.042 -9.381 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.305 -1.237 -7.923 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.636 -3.151 -7.829 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.865 -2.812 -6.961 1.00 0.00 H new ATOM 438 N TYR A 32 3.853 1.713 -6.433 1.00 0.00 N ATOM 439 CA TYR A 32 4.527 1.444 -5.182 1.00 0.00 C ATOM 440 C TYR A 32 3.996 0.165 -4.550 1.00 0.00 C ATOM 441 O TYR A 32 2.937 -0.342 -4.916 1.00 0.00 O ATOM 442 CB TYR A 32 4.338 2.588 -4.178 1.00 0.00 C ATOM 443 CG TYR A 32 4.846 3.978 -4.502 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.876 4.203 -5.434 1.00 0.00 C ATOM 445 CD2 TYR A 32 4.434 5.025 -3.657 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.456 5.479 -5.537 1.00 0.00 C ATOM 447 CE2 TYR A 32 5.040 6.288 -3.735 1.00 0.00 C ATOM 448 CZ TYR A 32 6.018 6.528 -4.711 1.00 0.00 C ATOM 449 OH TYR A 32 6.530 7.780 -4.857 1.00 0.00 O ATOM 0 H TYR A 32 3.197 2.494 -6.408 1.00 0.00 H new ATOM 0 HA TYR A 32 5.587 1.340 -5.413 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.269 2.672 -3.981 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.810 2.281 -3.245 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.219 3.399 -6.067 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.643 4.855 -2.941 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.243 5.654 -6.255 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.755 7.071 -3.048 1.00 0.00 H new ATOM 0 HH TYR A 32 6.788 7.921 -5.792 1.00 0.00 H new ATOM 459 N TYR A 33 4.750 -0.332 -3.572 1.00 0.00 N ATOM 460 CA TYR A 33 4.323 -1.333 -2.613 1.00 0.00 C ATOM 461 C TYR A 33 4.703 -0.818 -1.232 1.00 0.00 C ATOM 462 O TYR A 33 5.456 0.149 -1.096 1.00 0.00 O ATOM 463 CB TYR A 33 5.033 -2.667 -2.848 1.00 0.00 C ATOM 464 CG TYR A 33 4.730 -3.320 -4.181 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.054 -2.668 -5.380 1.00 0.00 C ATOM 466 CD2 TYR A 33 4.030 -4.536 -4.227 1.00 0.00 C ATOM 467 CE1 TYR A 33 4.548 -3.134 -6.600 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.533 -5.017 -5.448 1.00 0.00 C ATOM 469 CZ TYR A 33 3.790 -4.313 -6.636 1.00 0.00 C ATOM 470 OH TYR A 33 3.545 -4.933 -7.823 1.00 0.00 O ATOM 0 H TYR A 33 5.714 -0.032 -3.425 1.00 0.00 H new ATOM 0 HA TYR A 33 3.250 -1.499 -2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.109 -2.508 -2.773 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.756 -3.356 -2.050 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.698 -1.801 -5.362 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.874 -5.102 -3.321 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.741 -2.587 -7.511 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.953 -5.928 -5.474 1.00 0.00 H new ATOM 0 HH TYR A 33 4.247 -4.699 -8.465 1.00 0.00 H new ATOM 480 N ILE A 34 4.219 -1.512 -0.212 1.00 0.00 N ATOM 481 CA ILE A 34 4.523 -1.247 1.182 1.00 0.00 C ATOM 482 C ILE A 34 5.048 -2.554 1.755 1.00 0.00 C ATOM 483 O ILE A 34 4.570 -3.609 1.345 1.00 0.00 O ATOM 484 CB ILE A 34 3.233 -0.791 1.896 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.779 0.573 1.344 1.00 0.00 C ATOM 486 CG2 ILE A 34 3.395 -0.713 3.419 1.00 0.00 C ATOM 487 CD1 ILE A 34 1.463 0.472 0.570 1.00 0.00 C ATOM 0 H ILE A 34 3.584 -2.300 -0.339 1.00 0.00 H new ATOM 0 HA ILE A 34 5.263 -0.457 1.310 1.00 0.00 H new ATOM 0 HB ILE A 34 2.472 -1.545 1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.661 1.276 2.169 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.553 0.975 0.691 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.457 -0.387 3.868 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.661 -1.696 3.807 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.182 -0.000 3.665 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.182 1.458 0.200 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.587 -0.210 -0.271 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.681 0.096 1.230 1.00 0.00 H new ATOM 499 N ASP A 35 5.999 -2.509 2.690 1.00 0.00 N ATOM 500 CA ASP A 35 6.283 -3.664 3.521 1.00 0.00 C ATOM 501 C ASP A 35 5.199 -3.749 4.607 1.00 0.00 C ATOM 502 O ASP A 35 5.166 -2.903 5.505 1.00 0.00 O ATOM 503 CB ASP A 35 7.694 -3.589 4.103 1.00 0.00 C ATOM 504 CG ASP A 35 8.014 -4.783 4.999 1.00 0.00 C ATOM 505 OD1 ASP A 35 7.086 -5.256 5.696 1.00 0.00 O ATOM 506 OD2 ASP A 35 9.189 -5.199 4.987 1.00 0.00 O ATOM 0 H ASP A 35 6.576 -1.691 2.884 1.00 0.00 H new ATOM 0 HA ASP A 35 6.257 -4.577 2.926 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.418 -3.543 3.290 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.800 -2.668 4.677 1.00 0.00 H new ATOM 511 N PRO A 36 4.295 -4.739 4.540 1.00 0.00 N ATOM 512 CA PRO A 36 3.149 -4.812 5.423 1.00 0.00 C ATOM 513 C PRO A 36 3.504 -5.511 6.738 1.00 0.00 C ATOM 514 O PRO A 36 2.630 -5.718 7.575 1.00 0.00 O ATOM 515 CB PRO A 36 2.132 -5.633 4.631 1.00 0.00 C ATOM 516 CG PRO A 36 3.025 -6.660 3.927 1.00 0.00 C ATOM 517 CD PRO A 36 4.319 -5.892 3.652 1.00 0.00 C ATOM 0 HA PRO A 36 2.776 -3.827 5.704 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.398 -6.109 5.281 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.578 -5.020 3.920 1.00 0.00 H new ATOM 0 HG2 PRO A 36 3.204 -7.532 4.556 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.570 -7.020 3.004 1.00 0.00 H new ATOM 0 HD2 PRO A 36 5.192 -6.516 3.845 1.00 0.00 H new ATOM 0 HD3 PRO A 36 4.374 -5.581 2.609 1.00 0.00 H new ATOM 525 N ASP A 37 4.757 -5.924 6.923 1.00 0.00 N ATOM 526 CA ASP A 37 5.241 -6.496 8.153 1.00 0.00 C ATOM 527 C ASP A 37 5.967 -5.396 8.940 1.00 0.00 C ATOM 528 O ASP A 37 5.916 -5.377 10.168 1.00 0.00 O ATOM 529 CB ASP A 37 6.098 -7.702 7.792 1.00 0.00 C ATOM 530 CG ASP A 37 5.340 -9.025 7.867 1.00 0.00 C ATOM 531 OD1 ASP A 37 4.194 -9.069 7.357 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.913 -9.990 8.410 1.00 0.00 O ATOM 0 H ASP A 37 5.471 -5.863 6.197 1.00 0.00 H new ATOM 0 HA ASP A 37 4.449 -6.860 8.808 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.489 -7.572 6.783 1.00 0.00 H new ATOM 0 HB3 ASP A 37 6.956 -7.744 8.464 1.00 0.00 H new ATOM 537 N VAL A 38 6.597 -4.444 8.239 1.00 0.00 N ATOM 538 CA VAL A 38 7.130 -3.222 8.823 1.00 0.00 C ATOM 539 C VAL A 38 5.981 -2.300 9.229 1.00 0.00 C ATOM 540 O VAL A 38 6.007 -1.748 10.330 1.00 0.00 O ATOM 541 CB VAL A 38 8.094 -2.535 7.837 1.00 0.00 C ATOM 542 CG1 VAL A 38 8.406 -1.094 8.251 1.00 0.00 C ATOM 543 CG2 VAL A 38 9.406 -3.325 7.756 1.00 0.00 C ATOM 0 H VAL A 38 6.749 -4.510 7.233 1.00 0.00 H new ATOM 0 HA VAL A 38 7.700 -3.465 9.720 1.00 0.00 H new ATOM 0 HB VAL A 38 7.602 -2.512 6.864 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.089 -0.648 7.528 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.482 -0.516 8.282 1.00 0.00 H new ATOM 0 HG13 VAL A 38 8.869 -1.091 9.238 1.00 0.00 H new ATOM 0 HG21 VAL A 38 10.084 -2.834 7.057 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.868 -3.365 8.742 1.00 0.00 H new ATOM 0 HG23 VAL A 38 9.200 -4.338 7.411 1.00 0.00 H new ATOM 553 N CYS A 39 5.004 -2.087 8.339 1.00 0.00 N ATOM 554 CA CYS A 39 3.887 -1.193 8.627 1.00 0.00 C ATOM 555 C CYS A 39 3.219 -1.548 9.961 1.00 0.00 C ATOM 556 O CYS A 39 2.870 -2.697 10.225 1.00 0.00 O ATOM 557 CB CYS A 39 2.877 -1.254 7.524 1.00 0.00 C ATOM 558 SG CYS A 39 1.316 -0.382 7.877 1.00 0.00 S ATOM 0 H CYS A 39 4.968 -2.522 7.417 1.00 0.00 H new ATOM 0 HA CYS A 39 4.282 -0.180 8.701 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.318 -0.831 6.621 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.654 -2.299 7.311 1.00 0.00 H new ATOM 563 N ILE A 40 3.043 -0.533 10.800 1.00 0.00 N ATOM 564 CA ILE A 40 2.567 -0.675 12.163 1.00 0.00 C ATOM 565 C ILE A 40 1.035 -0.594 12.290 1.00 0.00 C ATOM 566 O ILE A 40 0.581 -0.407 13.415 1.00 0.00 O ATOM 567 CB ILE A 40 3.240 0.418 13.012 1.00 0.00 C ATOM 568 CG1 ILE A 40 2.966 1.819 12.437 1.00 0.00 C ATOM 569 CG2 ILE A 40 4.751 0.207 13.178 1.00 0.00 C ATOM 570 CD1 ILE A 40 2.299 2.673 13.499 1.00 0.00 C ATOM 0 H ILE A 40 3.234 0.435 10.540 1.00 0.00 H new ATOM 0 HA ILE A 40 2.833 -1.671 12.516 1.00 0.00 H new ATOM 0 HB ILE A 40 2.792 0.342 14.003 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.899 2.282 12.115 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.326 1.745 11.558 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.166 1.011 13.786 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.933 -0.750 13.668 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.229 0.210 12.198 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.103 3.667 13.096 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.359 2.211 13.800 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.956 2.756 14.365 1.00 0.00 H new ATOM 582 N ASP A 41 0.236 -0.690 11.206 1.00 0.00 N ATOM 583 CA ASP A 41 -1.186 -0.324 11.241 1.00 0.00 C ATOM 584 C ASP A 41 -1.413 1.099 11.771 1.00 0.00 C ATOM 585 O ASP A 41 -1.555 1.310 12.975 1.00 0.00 O ATOM 586 CB ASP A 41 -2.022 -1.348 12.025 1.00 0.00 C ATOM 587 CG ASP A 41 -2.240 -2.597 11.211 1.00 0.00 C ATOM 588 OD1 ASP A 41 -2.972 -2.537 10.202 1.00 0.00 O ATOM 589 OD2 ASP A 41 -1.598 -3.634 11.448 1.00 0.00 O ATOM 0 H ASP A 41 0.558 -1.019 10.296 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.530 -0.338 10.207 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.516 -1.600 12.957 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.984 -0.910 12.292 1.00 0.00 H new ATOM 594 N CYS A 42 -1.494 2.084 10.868 1.00 0.00 N ATOM 595 CA CYS A 42 -1.740 3.473 11.231 1.00 0.00 C ATOM 596 C CYS A 42 -2.627 4.142 10.175 1.00 0.00 C ATOM 597 O CYS A 42 -2.795 3.605 9.086 1.00 0.00 O ATOM 598 CB CYS A 42 -0.429 4.183 11.460 1.00 0.00 C ATOM 599 SG CYS A 42 0.298 5.084 10.072 1.00 0.00 S ATOM 0 H CYS A 42 -1.390 1.933 9.865 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.289 3.529 12.171 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.569 4.888 12.280 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.298 3.443 11.796 1.00 0.00 H new ATOM 604 N GLY A 43 -3.228 5.290 10.500 1.00 0.00 N ATOM 605 CA GLY A 43 -4.235 5.921 9.647 1.00 0.00 C ATOM 606 C GLY A 43 -3.669 7.015 8.737 1.00 0.00 C ATOM 607 O GLY A 43 -4.430 7.746 8.107 1.00 0.00 O ATOM 0 H GLY A 43 -3.030 5.805 11.358 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.708 5.156 9.031 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.015 6.351 10.276 1.00 0.00 H new ATOM 611 N ALA A 44 -2.341 7.172 8.678 1.00 0.00 N ATOM 612 CA ALA A 44 -1.736 8.296 7.972 1.00 0.00 C ATOM 613 C ALA A 44 -1.911 8.147 6.457 1.00 0.00 C ATOM 614 O ALA A 44 -2.627 8.925 5.827 1.00 0.00 O ATOM 615 CB ALA A 44 -0.263 8.436 8.370 1.00 0.00 C ATOM 0 H ALA A 44 -1.672 6.535 9.110 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.247 9.214 8.262 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.179 9.278 7.837 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.191 8.608 9.444 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.272 7.522 8.112 1.00 0.00 H new ATOM 621 N CYS A 45 -1.247 7.142 5.881 1.00 0.00 N ATOM 622 CA CYS A 45 -1.280 6.868 4.452 1.00 0.00 C ATOM 623 C CYS A 45 -2.730 6.693 3.969 1.00 0.00 C ATOM 624 O CYS A 45 -3.151 7.355 3.018 1.00 0.00 O ATOM 625 CB CYS A 45 -0.367 5.705 4.132 1.00 0.00 C ATOM 626 SG CYS A 45 -0.797 4.101 4.854 1.00 0.00 S ATOM 0 H CYS A 45 -0.665 6.490 6.406 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.892 7.719 3.892 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.331 5.590 3.049 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.640 5.965 4.459 1.00 0.00 H new ATOM 631 N GLU A 46 -3.504 5.871 4.691 1.00 0.00 N ATOM 632 CA GLU A 46 -4.935 5.646 4.496 1.00 0.00 C ATOM 633 C GLU A 46 -5.666 6.948 4.149 1.00 0.00 C ATOM 634 O GLU A 46 -6.362 7.026 3.139 1.00 0.00 O ATOM 635 CB GLU A 46 -5.519 5.026 5.779 1.00 0.00 C ATOM 636 CG GLU A 46 -7.014 4.685 5.666 1.00 0.00 C ATOM 637 CD GLU A 46 -7.611 4.306 7.017 1.00 0.00 C ATOM 638 OE1 GLU A 46 -7.417 5.096 7.965 1.00 0.00 O ATOM 639 OE2 GLU A 46 -8.243 3.229 7.089 1.00 0.00 O ATOM 0 H GLU A 46 -3.127 5.321 5.463 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.074 4.965 3.657 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.964 4.119 6.021 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.374 5.719 6.608 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.552 5.540 5.258 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.147 3.861 4.965 1.00 0.00 H new ATOM 646 N ALA A 47 -5.530 7.960 5.010 1.00 0.00 N ATOM 647 CA ALA A 47 -6.279 9.200 4.885 1.00 0.00 C ATOM 648 C ALA A 47 -5.928 9.962 3.606 1.00 0.00 C ATOM 649 O ALA A 47 -6.807 10.567 2.996 1.00 0.00 O ATOM 650 CB ALA A 47 -6.035 10.071 6.120 1.00 0.00 C ATOM 0 H ALA A 47 -4.897 7.937 5.810 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.338 8.949 4.819 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.596 11.001 6.026 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.363 9.537 7.012 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -4.972 10.296 6.202 1.00 0.00 H new ATOM 656 N VAL A 48 -4.646 9.990 3.230 1.00 0.00 N ATOM 657 CA VAL A 48 -4.180 10.837 2.136 1.00 0.00 C ATOM 658 C VAL A 48 -4.260 10.133 0.777 1.00 0.00 C ATOM 659 O VAL A 48 -4.363 10.812 -0.248 1.00 0.00 O ATOM 660 CB VAL A 48 -2.782 11.409 2.425 1.00 0.00 C ATOM 661 CG1 VAL A 48 -2.787 12.246 3.711 1.00 0.00 C ATOM 662 CG2 VAL A 48 -1.695 10.334 2.507 1.00 0.00 C ATOM 0 H VAL A 48 -3.913 9.433 3.670 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.863 11.684 2.072 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.538 12.047 1.576 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.787 12.639 3.893 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -3.488 13.074 3.604 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -3.090 11.621 4.551 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.733 10.804 2.713 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.935 9.634 3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.641 9.798 1.559 1.00 0.00 H new ATOM 672 N CYS A 49 -4.189 8.798 0.740 1.00 0.00 N ATOM 673 CA CYS A 49 -4.288 8.069 -0.518 1.00 0.00 C ATOM 674 C CYS A 49 -5.683 8.263 -1.137 1.00 0.00 C ATOM 675 O CYS A 49 -6.685 8.031 -0.454 1.00 0.00 O ATOM 676 CB CYS A 49 -3.994 6.608 -0.307 1.00 0.00 C ATOM 677 SG CYS A 49 -4.066 5.628 -1.820 1.00 0.00 S ATOM 0 H CYS A 49 -4.064 8.209 1.563 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.546 8.466 -1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.003 6.506 0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.706 6.203 0.412 1.00 0.00 H new ATOM 682 N PRO A 50 -5.799 8.701 -2.405 1.00 0.00 N ATOM 683 CA PRO A 50 -7.082 8.846 -3.073 1.00 0.00 C ATOM 684 C PRO A 50 -7.941 7.584 -2.942 1.00 0.00 C ATOM 685 O PRO A 50 -7.540 6.500 -3.361 1.00 0.00 O ATOM 686 CB PRO A 50 -6.763 9.170 -4.536 1.00 0.00 C ATOM 687 CG PRO A 50 -5.398 9.850 -4.448 1.00 0.00 C ATOM 688 CD PRO A 50 -4.724 9.115 -3.291 1.00 0.00 C ATOM 0 HA PRO A 50 -7.673 9.640 -2.616 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.727 8.270 -5.150 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.513 9.826 -4.977 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.835 9.746 -5.375 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -5.491 10.918 -4.249 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -4.160 8.254 -3.650 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -4.019 9.765 -2.773 1.00 0.00 H new ATOM 696 N VAL A 51 -9.128 7.732 -2.343 1.00 0.00 N ATOM 697 CA VAL A 51 -10.085 6.649 -2.131 1.00 0.00 C ATOM 698 C VAL A 51 -9.463 5.505 -1.305 1.00 0.00 C ATOM 699 O VAL A 51 -9.938 4.368 -1.356 1.00 0.00 O ATOM 700 CB VAL A 51 -10.677 6.169 -3.479 1.00 0.00 C ATOM 701 CG1 VAL A 51 -12.068 5.544 -3.289 1.00 0.00 C ATOM 702 CG2 VAL A 51 -10.837 7.305 -4.503 1.00 0.00 C ATOM 0 H VAL A 51 -9.454 8.630 -1.985 1.00 0.00 H new ATOM 0 HA VAL A 51 -10.917 7.031 -1.540 1.00 0.00 H new ATOM 0 HB VAL A 51 -9.962 5.437 -3.853 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -12.455 5.218 -4.254 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.994 4.687 -2.619 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -12.743 6.283 -2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -11.256 6.906 -5.427 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -11.505 8.066 -4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -9.863 7.749 -4.709 1.00 0.00 H new ATOM 712 N SER A 52 -8.409 5.799 -0.531 1.00 0.00 N ATOM 713 CA SER A 52 -7.625 4.819 0.207 1.00 0.00 C ATOM 714 C SER A 52 -7.341 3.585 -0.653 1.00 0.00 C ATOM 715 O SER A 52 -7.701 2.475 -0.278 1.00 0.00 O ATOM 716 CB SER A 52 -8.305 4.486 1.546 1.00 0.00 C ATOM 717 OG SER A 52 -9.668 4.145 1.367 1.00 0.00 O ATOM 0 H SER A 52 -8.075 6.754 -0.402 1.00 0.00 H new ATOM 0 HA SER A 52 -6.652 5.247 0.450 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.782 3.658 2.025 1.00 0.00 H new ATOM 0 HB3 SER A 52 -8.228 5.342 2.217 1.00 0.00 H new ATOM 0 HG SER A 52 -9.738 3.201 1.114 1.00 0.00 H new ATOM 723 N ALA A 53 -6.711 3.768 -1.818 1.00 0.00 N ATOM 724 CA ALA A 53 -6.296 2.640 -2.652 1.00 0.00 C ATOM 725 C ALA A 53 -5.369 1.707 -1.865 1.00 0.00 C ATOM 726 O ALA A 53 -5.390 0.489 -2.048 1.00 0.00 O ATOM 727 CB ALA A 53 -5.628 3.132 -3.939 1.00 0.00 C ATOM 0 H ALA A 53 -6.479 4.684 -2.202 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.183 2.074 -2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.328 2.276 -4.543 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.331 3.745 -4.502 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.749 3.726 -3.689 1.00 0.00 H new ATOM 733 N ILE A 54 -4.570 2.282 -0.965 1.00 0.00 N ATOM 734 CA ILE A 54 -3.930 1.539 0.101 1.00 0.00 C ATOM 735 C ILE A 54 -5.038 1.029 1.033 1.00 0.00 C ATOM 736 O ILE A 54 -5.658 1.822 1.739 1.00 0.00 O ATOM 737 CB ILE A 54 -2.925 2.446 0.836 1.00 0.00 C ATOM 738 CG1 ILE A 54 -1.793 2.868 -0.113 1.00 0.00 C ATOM 739 CG2 ILE A 54 -2.329 1.707 2.034 1.00 0.00 C ATOM 740 CD1 ILE A 54 -0.827 3.879 0.514 1.00 0.00 C ATOM 0 H ILE A 54 -4.353 3.279 -0.962 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.366 0.689 -0.284 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.453 3.334 1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.235 1.983 -0.419 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -2.226 3.300 -1.015 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.620 2.357 2.546 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.127 1.426 2.722 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.815 0.810 1.689 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -0.051 4.136 -0.207 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.374 4.779 0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.368 3.442 1.401 1.00 0.00 H new ATOM 752 N TYR A 55 -5.265 -0.287 1.053 1.00 0.00 N ATOM 753 CA TYR A 55 -6.259 -0.946 1.882 1.00 0.00 C ATOM 754 C TYR A 55 -5.597 -1.985 2.794 1.00 0.00 C ATOM 755 O TYR A 55 -4.619 -2.632 2.432 1.00 0.00 O ATOM 756 CB TYR A 55 -7.334 -1.583 1.001 1.00 0.00 C ATOM 757 CG TYR A 55 -8.315 -0.626 0.347 1.00 0.00 C ATOM 758 CD1 TYR A 55 -9.267 0.051 1.135 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.365 -0.506 -1.056 1.00 0.00 C ATOM 760 CE1 TYR A 55 -10.237 0.867 0.528 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.353 0.287 -1.664 1.00 0.00 C ATOM 762 CZ TYR A 55 -10.252 1.016 -0.869 1.00 0.00 C ATOM 763 OH TYR A 55 -11.127 1.879 -1.454 1.00 0.00 O ATOM 0 H TYR A 55 -4.740 -0.939 0.470 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.737 -0.204 2.521 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.840 -2.156 0.217 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.898 -2.292 1.607 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -9.251 -0.058 2.209 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -7.641 -1.025 -1.666 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -10.970 1.379 1.134 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -9.421 0.336 -2.741 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.718 2.767 -1.516 1.00 0.00 H new ATOM 773 N HIS A 56 -6.131 -2.141 4.003 1.00 0.00 N ATOM 774 CA HIS A 56 -5.674 -3.117 4.983 1.00 0.00 C ATOM 775 C HIS A 56 -5.947 -4.532 4.468 1.00 0.00 C ATOM 776 O HIS A 56 -6.972 -4.755 3.821 1.00 0.00 O ATOM 777 CB HIS A 56 -6.416 -2.783 6.281 1.00 0.00 C ATOM 778 CG HIS A 56 -6.256 -3.720 7.447 1.00 0.00 C ATOM 779 ND1 HIS A 56 -5.328 -4.713 7.624 1.00 0.00 N ATOM 780 CD2 HIS A 56 -7.054 -3.713 8.554 1.00 0.00 C ATOM 781 CE1 HIS A 56 -5.597 -5.331 8.782 1.00 0.00 C ATOM 782 NE2 HIS A 56 -6.643 -4.754 9.394 1.00 0.00 N ATOM 0 H HIS A 56 -6.913 -1.577 4.334 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.599 -3.077 5.161 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.096 -1.792 6.603 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -7.479 -2.716 6.050 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -4.566 -4.942 6.986 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -7.862 -3.024 8.748 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.048 -6.177 9.169 1.00 0.00 H new ATOM 790 N GLU A 57 -5.060 -5.499 4.753 1.00 0.00 N ATOM 791 CA GLU A 57 -5.201 -6.863 4.277 1.00 0.00 C ATOM 792 C GLU A 57 -6.520 -7.528 4.675 1.00 0.00 C ATOM 793 O GLU A 57 -6.881 -8.542 4.091 1.00 0.00 O ATOM 794 CB GLU A 57 -4.010 -7.707 4.733 1.00 0.00 C ATOM 795 CG GLU A 57 -3.728 -7.729 6.232 1.00 0.00 C ATOM 796 CD GLU A 57 -2.640 -6.739 6.579 1.00 0.00 C ATOM 797 OE1 GLU A 57 -3.008 -5.552 6.715 1.00 0.00 O ATOM 798 OE2 GLU A 57 -1.467 -7.160 6.669 1.00 0.00 O ATOM 0 H GLU A 57 -4.227 -5.345 5.322 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.218 -6.805 3.189 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.171 -8.733 4.401 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.118 -7.343 4.223 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.637 -7.488 6.783 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.427 -8.731 6.537 1.00 0.00 H new ATOM 805 N ASP A 58 -7.240 -6.990 5.657 1.00 0.00 N ATOM 806 CA ASP A 58 -8.571 -7.458 5.986 1.00 0.00 C ATOM 807 C ASP A 58 -9.543 -7.016 4.891 1.00 0.00 C ATOM 808 O ASP A 58 -10.150 -7.847 4.207 1.00 0.00 O ATOM 809 CB ASP A 58 -8.961 -6.902 7.354 1.00 0.00 C ATOM 810 CG ASP A 58 -10.338 -7.411 7.751 1.00 0.00 C ATOM 811 OD1 ASP A 58 -10.414 -8.605 8.109 1.00 0.00 O ATOM 812 OD2 ASP A 58 -11.287 -6.605 7.662 1.00 0.00 O ATOM 0 H ASP A 58 -6.913 -6.221 6.241 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.602 -8.546 6.039 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.225 -7.201 8.100 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.962 -5.812 7.326 1.00 0.00 H new ATOM 817 N PHE A 59 -9.614 -5.691 4.702 1.00 0.00 N ATOM 818 CA PHE A 59 -10.511 -4.953 3.846 1.00 0.00 C ATOM 819 C PHE A 59 -10.298 -5.348 2.393 1.00 0.00 C ATOM 820 O PHE A 59 -11.235 -5.390 1.600 1.00 0.00 O ATOM 821 CB PHE A 59 -10.166 -3.467 4.009 1.00 0.00 C ATOM 822 CG PHE A 59 -10.311 -2.808 5.373 1.00 0.00 C ATOM 823 CD1 PHE A 59 -10.834 -3.498 6.484 1.00 0.00 C ATOM 824 CD2 PHE A 59 -9.910 -1.466 5.520 1.00 0.00 C ATOM 825 CE1 PHE A 59 -10.879 -2.877 7.743 1.00 0.00 C ATOM 826 CE2 PHE A 59 -9.969 -0.839 6.776 1.00 0.00 C ATOM 827 CZ PHE A 59 -10.444 -1.549 7.892 1.00 0.00 C ATOM 0 H PHE A 59 -8.980 -5.064 5.197 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.547 -5.160 4.115 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.132 -3.335 3.691 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -10.788 -2.909 3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.201 -4.507 6.368 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -9.555 -0.915 4.662 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.249 -3.422 8.599 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -9.650 0.187 6.884 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.475 -1.075 8.862 1.00 0.00 H new ATOM 837 N VAL A 60 -9.033 -5.576 2.047 1.00 0.00 N ATOM 838 CA VAL A 60 -8.619 -5.962 0.704 1.00 0.00 C ATOM 839 C VAL A 60 -9.480 -7.117 0.186 1.00 0.00 C ATOM 840 O VAL A 60 -9.621 -8.120 0.882 1.00 0.00 O ATOM 841 CB VAL A 60 -7.131 -6.324 0.758 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.652 -7.303 -0.315 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.402 -5.008 0.551 1.00 0.00 C ATOM 0 H VAL A 60 -8.256 -5.496 2.703 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.760 -5.139 0.003 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.938 -6.826 1.706 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.586 -7.491 -0.186 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.200 -8.241 -0.222 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -6.828 -6.876 -1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.326 -5.180 0.576 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.680 -4.586 -0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.676 -4.311 1.343 1.00 0.00 H new ATOM 853 N PRO A 61 -10.055 -7.016 -1.022 1.00 0.00 N ATOM 854 CA PRO A 61 -10.849 -8.096 -1.575 1.00 0.00 C ATOM 855 C PRO A 61 -9.961 -9.313 -1.827 1.00 0.00 C ATOM 856 O PRO A 61 -8.779 -9.168 -2.126 1.00 0.00 O ATOM 857 CB PRO A 61 -11.453 -7.562 -2.876 1.00 0.00 C ATOM 858 CG PRO A 61 -10.599 -6.344 -3.243 1.00 0.00 C ATOM 859 CD PRO A 61 -9.912 -5.907 -1.946 1.00 0.00 C ATOM 0 HA PRO A 61 -11.638 -8.415 -0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.423 -8.316 -3.663 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.498 -7.284 -2.740 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.865 -6.598 -4.008 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.216 -5.542 -3.648 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.861 -5.678 -2.120 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.373 -5.004 -1.546 1.00 0.00 H new ATOM 867 N GLU A 62 -10.531 -10.512 -1.731 1.00 0.00 N ATOM 868 CA GLU A 62 -9.926 -11.789 -1.989 1.00 0.00 C ATOM 869 C GLU A 62 -9.121 -11.780 -3.285 1.00 0.00 C ATOM 870 O GLU A 62 -7.966 -12.200 -3.299 1.00 0.00 O ATOM 871 CB GLU A 62 -11.097 -12.771 -1.976 1.00 0.00 C ATOM 872 CG GLU A 62 -11.403 -13.263 -0.550 1.00 0.00 C ATOM 873 CD GLU A 62 -11.699 -12.123 0.418 1.00 0.00 C ATOM 874 OE1 GLU A 62 -12.430 -11.200 -0.002 1.00 0.00 O ATOM 875 OE2 GLU A 62 -11.116 -12.134 1.526 1.00 0.00 O ATOM 0 H GLU A 62 -11.506 -10.608 -1.447 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.183 -12.073 -1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -11.981 -12.290 -2.394 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.866 -13.623 -2.615 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -12.257 -13.939 -0.580 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.554 -13.837 -0.179 1.00 0.00 H new ATOM 882 N GLU A 63 -9.709 -11.221 -4.341 1.00 0.00 N ATOM 883 CA GLU A 63 -9.033 -10.959 -5.607 1.00 0.00 C ATOM 884 C GLU A 63 -7.622 -10.388 -5.385 1.00 0.00 C ATOM 885 O GLU A 63 -6.645 -10.837 -5.987 1.00 0.00 O ATOM 886 CB GLU A 63 -9.912 -10.009 -6.428 1.00 0.00 C ATOM 887 CG GLU A 63 -9.364 -9.786 -7.849 1.00 0.00 C ATOM 888 CD GLU A 63 -10.366 -10.049 -8.973 1.00 0.00 C ATOM 889 OE1 GLU A 63 -11.328 -10.813 -8.739 1.00 0.00 O ATOM 890 OE2 GLU A 63 -10.134 -9.491 -10.064 1.00 0.00 O ATOM 0 H GLU A 63 -10.687 -10.933 -4.339 1.00 0.00 H new ATOM 0 HA GLU A 63 -8.896 -11.891 -6.155 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.922 -10.415 -6.490 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -9.985 -9.050 -5.915 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -9.011 -8.758 -7.930 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.499 -10.432 -7.995 1.00 0.00 H new ATOM 897 N TRP A 64 -7.519 -9.399 -4.495 1.00 0.00 N ATOM 898 CA TRP A 64 -6.311 -8.642 -4.223 1.00 0.00 C ATOM 899 C TRP A 64 -5.578 -9.094 -2.958 1.00 0.00 C ATOM 900 O TRP A 64 -4.475 -8.608 -2.713 1.00 0.00 O ATOM 901 CB TRP A 64 -6.643 -7.141 -4.287 1.00 0.00 C ATOM 902 CG TRP A 64 -7.142 -6.663 -5.630 1.00 0.00 C ATOM 903 CD1 TRP A 64 -6.856 -7.237 -6.824 1.00 0.00 C ATOM 904 CD2 TRP A 64 -8.016 -5.530 -5.950 1.00 0.00 C ATOM 905 NE1 TRP A 64 -7.494 -6.560 -7.838 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.272 -5.543 -7.352 1.00 0.00 C ATOM 907 CE3 TRP A 64 -8.608 -4.477 -5.218 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -9.104 -4.613 -7.985 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.365 -3.477 -5.862 1.00 0.00 C ATOM 910 CH2 TRP A 64 -9.630 -3.554 -7.239 1.00 0.00 C ATOM 0 H TRP A 64 -8.310 -9.097 -3.926 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.573 -8.848 -4.998 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.398 -6.917 -3.533 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -5.751 -6.574 -4.023 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -6.220 -8.100 -6.960 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -7.399 -6.787 -8.828 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.479 -4.437 -4.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.337 -4.712 -9.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -9.745 -2.643 -5.290 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.236 -2.800 -7.719 1.00 0.00 H new ATOM 921 N LYS A 65 -6.064 -10.109 -2.226 1.00 0.00 N ATOM 922 CA LYS A 65 -5.219 -10.799 -1.246 1.00 0.00 C ATOM 923 C LYS A 65 -3.920 -11.267 -1.928 1.00 0.00 C ATOM 924 O LYS A 65 -2.850 -11.270 -1.317 1.00 0.00 O ATOM 925 CB LYS A 65 -5.942 -11.971 -0.541 1.00 0.00 C ATOM 926 CG LYS A 65 -6.449 -11.650 0.881 1.00 0.00 C ATOM 927 CD LYS A 65 -7.928 -11.234 0.945 1.00 0.00 C ATOM 928 CE LYS A 65 -8.233 -10.563 2.290 1.00 0.00 C ATOM 929 NZ LYS A 65 -9.654 -10.189 2.470 1.00 0.00 N ATOM 0 H LYS A 65 -7.018 -10.463 -2.293 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.978 -10.087 -0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -6.789 -12.279 -1.154 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.262 -12.821 -0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.302 -12.526 1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.840 -10.849 1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.156 -10.549 0.129 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -8.565 -12.109 0.814 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.941 -11.238 3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.618 -9.668 2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.768 -9.682 3.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.953 -9.574 1.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.240 -11.048 2.480 1.00 0.00 H new ATOM 943 N SER A 66 -3.999 -11.611 -3.216 1.00 0.00 N ATOM 944 CA SER A 66 -2.861 -11.821 -4.093 1.00 0.00 C ATOM 945 C SER A 66 -1.780 -10.744 -3.912 1.00 0.00 C ATOM 946 O SER A 66 -0.618 -11.057 -3.653 1.00 0.00 O ATOM 947 CB SER A 66 -3.391 -11.850 -5.532 1.00 0.00 C ATOM 948 OG SER A 66 -4.577 -12.622 -5.569 1.00 0.00 O ATOM 0 H SER A 66 -4.893 -11.754 -3.687 1.00 0.00 H new ATOM 0 HA SER A 66 -2.375 -12.765 -3.846 1.00 0.00 H new ATOM 0 HB2 SER A 66 -3.590 -10.837 -5.881 1.00 0.00 H new ATOM 0 HB3 SER A 66 -2.643 -12.276 -6.201 1.00 0.00 H new ATOM 0 HG SER A 66 -5.341 -12.039 -5.762 1.00 0.00 H new ATOM 954 N TYR A 67 -2.153 -9.464 -4.028 1.00 0.00 N ATOM 955 CA TYR A 67 -1.202 -8.369 -3.890 1.00 0.00 C ATOM 956 C TYR A 67 -0.641 -8.317 -2.488 1.00 0.00 C ATOM 957 O TYR A 67 0.514 -7.949 -2.313 1.00 0.00 O ATOM 958 CB TYR A 67 -1.851 -7.009 -4.160 1.00 0.00 C ATOM 959 CG TYR A 67 -2.002 -6.667 -5.627 1.00 0.00 C ATOM 960 CD1 TYR A 67 -0.865 -6.365 -6.402 1.00 0.00 C ATOM 961 CD2 TYR A 67 -3.275 -6.661 -6.224 1.00 0.00 C ATOM 962 CE1 TYR A 67 -1.006 -6.069 -7.769 1.00 0.00 C ATOM 963 CE2 TYR A 67 -3.417 -6.336 -7.583 1.00 0.00 C ATOM 964 CZ TYR A 67 -2.284 -6.021 -8.352 1.00 0.00 C ATOM 965 OH TYR A 67 -2.404 -5.748 -9.679 1.00 0.00 O ATOM 0 H TYR A 67 -3.110 -9.167 -4.218 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.417 -8.560 -4.621 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.835 -6.991 -3.692 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.255 -6.234 -3.678 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.114 -6.361 -5.946 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -4.147 -6.907 -5.636 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.131 -5.878 -8.372 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.397 -6.328 -8.037 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.327 -5.485 -9.877 1.00 0.00 H new ATOM 975 N ILE A 68 -1.444 -8.610 -1.470 1.00 0.00 N ATOM 976 CA ILE A 68 -0.966 -8.496 -0.114 1.00 0.00 C ATOM 977 C ILE A 68 0.121 -9.536 0.113 1.00 0.00 C ATOM 978 O ILE A 68 1.190 -9.229 0.641 1.00 0.00 O ATOM 979 CB ILE A 68 -2.171 -8.644 0.818 1.00 0.00 C ATOM 980 CG1 ILE A 68 -2.976 -7.338 0.900 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.775 -9.097 2.227 1.00 0.00 C ATOM 982 CD1 ILE A 68 -3.017 -6.472 -0.370 1.00 0.00 C ATOM 0 H ILE A 68 -2.411 -8.922 -1.564 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.510 -7.527 0.091 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.796 -9.424 0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -4.001 -7.587 1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.565 -6.735 1.710 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.668 -9.185 2.845 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -1.275 -10.064 2.171 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -1.099 -8.364 2.668 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.615 -5.580 -0.183 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -2.003 -6.178 -0.643 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.461 -7.043 -1.185 1.00 0.00 H new ATOM 994 N GLN A 69 -0.140 -10.763 -0.336 1.00 0.00 N ATOM 995 CA GLN A 69 0.875 -11.790 -0.358 1.00 0.00 C ATOM 996 C GLN A 69 2.081 -11.323 -1.177 1.00 0.00 C ATOM 997 O GLN A 69 3.205 -11.566 -0.754 1.00 0.00 O ATOM 998 CB GLN A 69 0.264 -13.108 -0.843 1.00 0.00 C ATOM 999 CG GLN A 69 -0.171 -13.968 0.354 1.00 0.00 C ATOM 1000 CD GLN A 69 -1.102 -13.260 1.338 1.00 0.00 C ATOM 1001 OE1 GLN A 69 -0.791 -13.156 2.519 1.00 0.00 O ATOM 1002 NE2 GLN A 69 -2.244 -12.756 0.882 1.00 0.00 N ATOM 0 H GLN A 69 -1.050 -11.060 -0.688 1.00 0.00 H new ATOM 0 HA GLN A 69 1.252 -11.977 0.647 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.594 -12.905 -1.484 1.00 0.00 H new ATOM 0 HB3 GLN A 69 0.990 -13.653 -1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -0.670 -14.862 -0.020 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.719 -14.300 0.889 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.486 -12.852 -0.104 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.878 -12.273 1.518 1.00 0.00 H new ATOM 1011 N LYS A 70 1.872 -10.621 -2.296 1.00 0.00 N ATOM 1012 CA LYS A 70 2.959 -10.039 -3.081 1.00 0.00 C ATOM 1013 C LYS A 70 3.803 -9.045 -2.274 1.00 0.00 C ATOM 1014 O LYS A 70 5.018 -9.203 -2.197 1.00 0.00 O ATOM 1015 CB LYS A 70 2.413 -9.410 -4.373 1.00 0.00 C ATOM 1016 CG LYS A 70 3.510 -9.237 -5.431 1.00 0.00 C ATOM 1017 CD LYS A 70 2.881 -8.758 -6.748 1.00 0.00 C ATOM 1018 CE LYS A 70 3.937 -8.536 -7.839 1.00 0.00 C ATOM 1019 NZ LYS A 70 4.782 -7.356 -7.579 1.00 0.00 N ATOM 0 H LYS A 70 0.944 -10.442 -2.680 1.00 0.00 H new ATOM 0 HA LYS A 70 3.634 -10.850 -3.355 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.617 -10.037 -4.774 1.00 0.00 H new ATOM 0 HB3 LYS A 70 1.971 -8.440 -4.146 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.252 -8.516 -5.087 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.032 -10.181 -5.587 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.153 -9.493 -7.091 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.338 -7.829 -6.574 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.569 -9.421 -7.913 1.00 0.00 H new ATOM 0 HE3 LYS A 70 3.440 -8.417 -8.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.589 -7.356 -8.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.222 -6.491 -7.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.132 -7.388 -6.600 1.00 0.00 H new ATOM 1033 N ASN A 71 3.189 -8.022 -1.672 1.00 0.00 N ATOM 1034 CA ASN A 71 3.852 -7.101 -0.765 1.00 0.00 C ATOM 1035 C ASN A 71 4.598 -7.863 0.322 1.00 0.00 C ATOM 1036 O ASN A 71 5.729 -7.512 0.630 1.00 0.00 O ATOM 1037 CB ASN A 71 2.827 -6.144 -0.138 1.00 0.00 C ATOM 1038 CG ASN A 71 2.369 -5.038 -1.079 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.623 -3.857 -0.861 1.00 0.00 O ATOM 1040 ND2 ASN A 71 1.679 -5.403 -2.151 1.00 0.00 N ATOM 0 H ASN A 71 2.200 -7.813 -1.809 1.00 0.00 H new ATOM 0 HA ASN A 71 4.576 -6.517 -1.333 1.00 0.00 H new ATOM 0 HB2 ASN A 71 1.958 -6.717 0.185 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.262 -5.693 0.754 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.350 -4.698 -2.810 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.477 -6.389 -2.316 1.00 0.00 H new ATOM 1047 N ARG A 72 4.011 -8.923 0.885 1.00 0.00 N ATOM 1048 CA ARG A 72 4.770 -9.789 1.773 1.00 0.00 C ATOM 1049 C ARG A 72 6.009 -10.323 1.039 1.00 0.00 C ATOM 1050 O ARG A 72 7.130 -10.137 1.503 1.00 0.00 O ATOM 1051 CB ARG A 72 3.894 -10.942 2.311 1.00 0.00 C ATOM 1052 CG ARG A 72 3.709 -10.910 3.838 1.00 0.00 C ATOM 1053 CD ARG A 72 2.346 -10.315 4.212 1.00 0.00 C ATOM 1054 NE ARG A 72 2.357 -9.789 5.589 1.00 0.00 N ATOM 1055 CZ ARG A 72 1.401 -9.029 6.143 1.00 0.00 C ATOM 1056 NH1 ARG A 72 0.205 -8.909 5.562 1.00 0.00 N ATOM 1057 NH2 ARG A 72 1.678 -8.370 7.264 1.00 0.00 N ATOM 0 H ARG A 72 3.038 -9.193 0.743 1.00 0.00 H new ATOM 0 HA ARG A 72 5.099 -9.208 2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.915 -10.898 1.833 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.345 -11.893 2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.792 -11.920 4.240 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.505 -10.320 4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.091 -9.516 3.516 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.574 -11.079 4.117 1.00 0.00 H new ATOM 0 HE ARG A 72 3.161 -10.023 6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.011 -9.398 4.688 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.515 -8.328 5.992 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.603 -8.448 7.686 1.00 0.00 H new ATOM 0 HH22 ARG A 72 0.965 -7.786 7.702 1.00 0.00 H new ATOM 1071 N ASP A 73 5.803 -10.989 -0.105 1.00 0.00 N ATOM 1072 CA ASP A 73 6.828 -11.716 -0.843 1.00 0.00 C ATOM 1073 C ASP A 73 8.034 -10.843 -1.141 1.00 0.00 C ATOM 1074 O ASP A 73 9.179 -11.249 -0.961 1.00 0.00 O ATOM 1075 CB ASP A 73 6.245 -12.279 -2.141 1.00 0.00 C ATOM 1076 CG ASP A 73 6.807 -13.661 -2.390 1.00 0.00 C ATOM 1077 OD1 ASP A 73 6.364 -14.567 -1.651 1.00 0.00 O ATOM 1078 OD2 ASP A 73 7.733 -13.783 -3.218 1.00 0.00 O ATOM 0 H ASP A 73 4.887 -11.034 -0.551 1.00 0.00 H new ATOM 0 HA ASP A 73 7.167 -12.540 -0.215 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.158 -12.324 -2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.486 -11.621 -2.976 1.00 0.00 H new ATOM 1083 N PHE A 74 7.736 -9.621 -1.573 1.00 0.00 N ATOM 1084 CA PHE A 74 8.698 -8.573 -1.845 1.00 0.00 C ATOM 1085 C PHE A 74 9.741 -8.424 -0.730 1.00 0.00 C ATOM 1086 O PHE A 74 10.898 -8.130 -1.021 1.00 0.00 O ATOM 1087 CB PHE A 74 7.907 -7.282 -2.086 1.00 0.00 C ATOM 1088 CG PHE A 74 7.475 -7.015 -3.522 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.488 -8.023 -4.509 1.00 0.00 C ATOM 1090 CD2 PHE A 74 7.255 -5.685 -3.911 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.515 -7.671 -5.872 1.00 0.00 C ATOM 1092 CE2 PHE A 74 7.287 -5.329 -5.268 1.00 0.00 C ATOM 1093 CZ PHE A 74 7.457 -6.318 -6.249 1.00 0.00 C ATOM 0 H PHE A 74 6.775 -9.328 -1.749 1.00 0.00 H new ATOM 0 HA PHE A 74 9.282 -8.825 -2.730 1.00 0.00 H new ATOM 0 HB2 PHE A 74 7.016 -7.304 -1.459 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.513 -6.441 -1.749 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.477 -9.063 -4.219 1.00 0.00 H new ATOM 0 HD2 PHE A 74 7.060 -4.931 -3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.580 -8.440 -6.627 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.181 -4.294 -5.557 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.543 -6.041 -7.289 1.00 0.00 H new ATOM 1103 N PHE A 75 9.347 -8.640 0.529 1.00 0.00 N ATOM 1104 CA PHE A 75 10.228 -8.553 1.684 1.00 0.00 C ATOM 1105 C PHE A 75 10.310 -9.890 2.426 1.00 0.00 C ATOM 1106 O PHE A 75 10.470 -9.913 3.644 1.00 0.00 O ATOM 1107 CB PHE A 75 9.692 -7.445 2.592 1.00 0.00 C ATOM 1108 CG PHE A 75 9.618 -6.098 1.903 1.00 0.00 C ATOM 1109 CD1 PHE A 75 10.758 -5.280 1.819 1.00 0.00 C ATOM 1110 CD2 PHE A 75 8.413 -5.684 1.316 1.00 0.00 C ATOM 1111 CE1 PHE A 75 10.668 -4.019 1.208 1.00 0.00 C ATOM 1112 CE2 PHE A 75 8.331 -4.444 0.666 1.00 0.00 C ATOM 1113 CZ PHE A 75 9.446 -3.594 0.659 1.00 0.00 C ATOM 0 H PHE A 75 8.387 -8.885 0.772 1.00 0.00 H new ATOM 0 HA PHE A 75 11.243 -8.318 1.364 1.00 0.00 H new ATOM 0 HB2 PHE A 75 8.698 -7.721 2.945 1.00 0.00 H new ATOM 0 HB3 PHE A 75 10.331 -7.362 3.471 1.00 0.00 H new ATOM 0 HD1 PHE A 75 11.700 -5.620 2.223 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.544 -6.323 1.365 1.00 0.00 H new ATOM 0 HE1 PHE A 75 11.535 -3.377 1.160 1.00 0.00 H new ATOM 0 HE2 PHE A 75 7.416 -4.146 0.175 1.00 0.00 H new ATOM 0 HZ PHE A 75 9.365 -2.607 0.229 1.00 0.00 H new ATOM 1123 N LYS A 76 10.196 -11.010 1.708 1.00 0.00 N ATOM 1124 CA LYS A 76 10.091 -12.332 2.299 1.00 0.00 C ATOM 1125 C LYS A 76 10.612 -13.334 1.274 1.00 0.00 C ATOM 1126 O LYS A 76 9.846 -13.750 0.408 1.00 0.00 O ATOM 1127 CB LYS A 76 8.609 -12.572 2.619 1.00 0.00 C ATOM 1128 CG LYS A 76 8.247 -13.911 3.278 1.00 0.00 C ATOM 1129 CD LYS A 76 6.789 -14.251 2.915 1.00 0.00 C ATOM 1130 CE LYS A 76 6.728 -14.938 1.534 1.00 0.00 C ATOM 1131 NZ LYS A 76 5.502 -14.645 0.761 1.00 0.00 N ATOM 0 H LYS A 76 10.174 -11.017 0.688 1.00 0.00 H new ATOM 0 HA LYS A 76 10.672 -12.434 3.216 1.00 0.00 H new ATOM 0 HB2 LYS A 76 8.269 -11.769 3.274 1.00 0.00 H new ATOM 0 HB3 LYS A 76 8.044 -12.487 1.691 1.00 0.00 H new ATOM 0 HG2 LYS A 76 8.918 -14.698 2.932 1.00 0.00 H new ATOM 0 HG3 LYS A 76 8.363 -13.845 4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 76 6.361 -14.906 3.674 1.00 0.00 H new ATOM 0 HD3 LYS A 76 6.188 -13.342 2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 76 7.594 -14.629 0.949 1.00 0.00 H new ATOM 0 HE3 LYS A 76 6.806 -16.016 1.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 5.762 -14.330 -0.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 4.919 -15.504 0.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 4.962 -13.895 1.238 1.00 0.00 H new ATOM 1145 N LYS A 77 11.876 -13.744 1.411 1.00 0.00 N ATOM 1146 CA LYS A 77 12.611 -14.679 0.588 1.00 0.00 C ATOM 1147 C LYS A 77 12.838 -14.262 -0.868 1.00 0.00 C ATOM 1148 O LYS A 77 13.750 -14.853 -1.481 1.00 0.00 O ATOM 1149 CB LYS A 77 12.115 -16.109 0.820 1.00 0.00 C ATOM 1150 CG LYS A 77 10.852 -16.627 0.098 1.00 0.00 C ATOM 1151 CD LYS A 77 10.970 -16.783 -1.432 1.00 0.00 C ATOM 1152 CE LYS A 77 9.885 -16.039 -2.233 1.00 0.00 C ATOM 1153 NZ LYS A 77 9.965 -14.569 -2.124 1.00 0.00 N ATOM 1154 OXT LYS A 77 12.083 -13.410 -1.381 1.00 0.00 O ATOM 0 H LYS A 77 12.454 -13.391 2.174 1.00 0.00 H new ATOM 0 HA LYS A 77 13.644 -14.656 0.936 1.00 0.00 H new ATOM 0 HB2 LYS A 77 12.933 -16.780 0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 77 11.942 -16.220 1.890 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.584 -17.594 0.523 1.00 0.00 H new ATOM 0 HG3 LYS A 77 10.029 -15.946 0.312 1.00 0.00 H new ATOM 0 HD2 LYS A 77 11.949 -16.422 -1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.926 -17.843 -1.681 1.00 0.00 H new ATOM 0 HE2 LYS A 77 9.965 -16.321 -3.283 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.904 -16.366 -1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.320 -14.134 -2.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 9.693 -14.277 -1.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 10.939 -14.259 -2.317 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.907 5.116 -5.195 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -2.418 5.942 -3.237 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.061 6.380 -3.145 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -2.879 6.140 -5.292 1.00 0.00 S HETATM 1173 S2 F3S A 78 0.554 6.883 -5.247 1.00 0.00 S HETATM 1174 S3 F3S A 78 -0.835 4.469 -3.044 1.00 0.00 S HETATM 1175 S4 F3S A 78 -1.414 8.013 -2.778 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.160 3.557 6.975 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.598 1.651 7.538 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 1.154 3.952 8.472 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 0.730 3.480 6.054 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.373 2.550 7.568 1.00 0.00 S HETATM 1181 S2 SF4 A 79 1.703 5.190 6.920 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.313 2.045 5.516 1.00 0.00 S HETATM 1183 S4 SF4 A 79 2.802 2.610 8.995 1.00 0.00 S