USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 483 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 66 GLN : amide:sc= -1.37 K(o=-1.5,f=-0.17) USER MOD Set 1.2: A 68 SER OG : rot -150:sc= -0.17 USER MOD Set 2.1: A 4 ASN : amide:sc= 0.0358 K(o=-0.2,f=-6.5!) USER MOD Set 2.2: A 8 THR OG1 : rot 180:sc= -0.235 USER MOD Single : A 1 SER N :NH3+ -118:sc= 0.0965 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -159:sc= -0.269 (180deg=-1.49) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 1.26 (180deg=1.18) USER MOD Single : A 21 ASN : amide:sc= 0.362 K(o=0.36,f=-12!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -138:sc= -0.568! USER MOD Single : A 32 SER OG : rot -29:sc= 0.281 USER MOD Single : A 37 ASN : amide:sc= 1.18 K(o=1.2,f=-0.0077) USER MOD Single : A 40 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.00031) USER MOD Single : A 52 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.35) USER MOD Single : A 53 HIS : no HD1:sc= -0.192 K(o=-0.19,f=-2.6) USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0.085) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.676 -3.250 -18.567 1.00 61.35 N ATOM 2 CA SER A 1 -1.702 -2.225 -18.218 1.00 33.35 C ATOM 3 C SER A 1 -1.319 -0.848 -18.770 1.00 61.24 C ATOM 4 O SER A 1 -0.238 -0.675 -19.332 1.00 13.51 O ATOM 5 CB SER A 1 -1.868 -2.131 -16.695 1.00 41.43 C ATOM 6 OG SER A 1 -2.209 -3.390 -16.128 1.00 62.15 O ATOM 0 H1 SER A 1 -1.108 -3.985 -19.162 1.00 61.35 H new ATOM 0 H2 SER A 1 0.103 -2.798 -19.086 1.00 61.35 H new ATOM 0 H3 SER A 1 -0.307 -3.682 -17.696 1.00 61.35 H new ATOM 0 HA SER A 1 -2.644 -2.535 -18.670 1.00 33.35 H new ATOM 0 HB2 SER A 1 -0.942 -1.769 -16.249 1.00 41.43 H new ATOM 0 HB3 SER A 1 -2.643 -1.402 -16.457 1.00 41.43 H new ATOM 0 HG SER A 1 -2.306 -3.296 -15.157 1.00 62.15 H new ATOM 14 N ASP A 2 -2.203 0.137 -18.608 1.00 20.25 N ATOM 15 CA ASP A 2 -1.924 1.511 -19.050 1.00 63.55 C ATOM 16 C ASP A 2 -0.803 2.158 -18.211 1.00 23.42 C ATOM 17 O ASP A 2 -0.532 1.738 -17.085 1.00 40.11 O ATOM 18 CB ASP A 2 -3.200 2.358 -18.973 1.00 54.43 C ATOM 19 CG ASP A 2 -4.304 1.805 -19.857 1.00 65.13 C ATOM 20 OD1 ASP A 2 -4.355 2.163 -21.051 1.00 63.12 O ATOM 21 OD2 ASP A 2 -5.121 0.999 -19.366 1.00 32.20 O ATOM 0 H ASP A 2 -3.118 0.013 -18.175 1.00 20.25 H new ATOM 0 HA ASP A 2 -1.583 1.468 -20.084 1.00 63.55 H new ATOM 0 HB2 ASP A 2 -3.548 2.397 -17.941 1.00 54.43 H new ATOM 0 HB3 ASP A 2 -2.974 3.382 -19.272 1.00 54.43 H new ATOM 26 N VAL A 3 -0.148 3.175 -18.772 1.00 72.30 N ATOM 27 CA VAL A 3 0.956 3.861 -18.085 1.00 24.23 C ATOM 28 C VAL A 3 0.689 5.369 -17.939 1.00 22.24 C ATOM 29 O VAL A 3 0.315 6.044 -18.900 1.00 22.44 O ATOM 30 CB VAL A 3 2.302 3.636 -18.825 1.00 12.23 C ATOM 31 CG1 VAL A 3 2.213 4.098 -20.279 1.00 20.30 C ATOM 32 CG2 VAL A 3 3.455 4.333 -18.096 1.00 41.12 C ATOM 0 H VAL A 3 -0.360 3.544 -19.699 1.00 72.30 H new ATOM 0 HA VAL A 3 1.024 3.428 -17.087 1.00 24.23 H new ATOM 0 HB VAL A 3 2.507 2.565 -18.826 1.00 12.23 H new ATOM 0 HG11 VAL A 3 3.169 3.929 -20.774 1.00 20.30 H new ATOM 0 HG12 VAL A 3 1.434 3.535 -20.793 1.00 20.30 H new ATOM 0 HG13 VAL A 3 1.972 5.161 -20.309 1.00 20.30 H new ATOM 0 HG21 VAL A 3 4.385 4.159 -18.636 1.00 41.12 H new ATOM 0 HG22 VAL A 3 3.259 5.404 -18.046 1.00 41.12 H new ATOM 0 HG23 VAL A 3 3.542 3.933 -17.086 1.00 41.12 H new ATOM 42 N ASN A 4 0.879 5.890 -16.728 1.00 21.10 N ATOM 43 CA ASN A 4 0.661 7.313 -16.440 1.00 55.23 C ATOM 44 C ASN A 4 1.923 7.969 -15.847 1.00 74.20 C ATOM 45 O ASN A 4 2.610 7.377 -15.014 1.00 25.25 O ATOM 46 CB ASN A 4 -0.529 7.476 -15.480 1.00 13.14 C ATOM 47 CG ASN A 4 -0.371 6.667 -14.197 1.00 42.03 C ATOM 48 OD1 ASN A 4 0.271 5.624 -14.176 1.00 1.22 O ATOM 49 ND2 ASN A 4 -0.964 7.133 -13.114 1.00 75.33 N ATOM 0 H ASN A 4 1.186 5.345 -15.922 1.00 21.10 H new ATOM 0 HA ASN A 4 0.437 7.819 -17.379 1.00 55.23 H new ATOM 0 HB2 ASN A 4 -0.644 8.530 -15.227 1.00 13.14 H new ATOM 0 HB3 ASN A 4 -1.443 7.168 -15.987 1.00 13.14 H new ATOM 0 HD21 ASN A 4 -0.893 6.622 -12.234 1.00 75.33 H new ATOM 0 HD22 ASN A 4 -1.493 8.004 -13.157 1.00 75.33 H new ATOM 56 N GLU A 5 2.225 9.192 -16.284 1.00 25.43 N ATOM 57 CA GLU A 5 3.391 9.930 -15.774 1.00 22.00 C ATOM 58 C GLU A 5 3.084 10.619 -14.432 1.00 21.03 C ATOM 59 O GLU A 5 2.023 10.418 -13.836 1.00 20.21 O ATOM 60 CB GLU A 5 3.851 10.981 -16.797 1.00 64.34 C ATOM 61 CG GLU A 5 4.241 10.410 -18.153 1.00 5.52 C ATOM 62 CD GLU A 5 4.802 11.469 -19.090 1.00 73.21 C ATOM 63 OE1 GLU A 5 4.015 12.112 -19.814 1.00 20.23 O ATOM 64 OE2 GLU A 5 6.035 11.676 -19.100 1.00 62.31 O ATOM 0 H GLU A 5 1.683 9.695 -16.987 1.00 25.43 H new ATOM 0 HA GLU A 5 4.189 9.205 -15.612 1.00 22.00 H new ATOM 0 HB2 GLU A 5 3.050 11.707 -16.939 1.00 64.34 H new ATOM 0 HB3 GLU A 5 4.703 11.522 -16.386 1.00 64.34 H new ATOM 0 HG2 GLU A 5 4.982 9.623 -18.013 1.00 5.52 H new ATOM 0 HG3 GLU A 5 3.368 9.947 -18.614 1.00 5.52 H new ATOM 71 N CYS A 6 4.008 11.465 -13.978 1.00 3.14 N ATOM 72 CA CYS A 6 3.890 12.120 -12.664 1.00 41.15 C ATOM 73 C CYS A 6 2.824 13.232 -12.627 1.00 44.31 C ATOM 74 O CYS A 6 2.639 13.874 -11.597 1.00 50.14 O ATOM 75 CB CYS A 6 5.246 12.679 -12.224 1.00 10.54 C ATOM 76 SG CYS A 6 6.484 11.390 -11.860 1.00 33.12 S ATOM 0 H CYS A 6 4.849 11.717 -14.497 1.00 3.14 H new ATOM 0 HA CYS A 6 3.561 11.349 -11.967 1.00 41.15 H new ATOM 0 HB2 CYS A 6 5.632 13.331 -13.007 1.00 10.54 H new ATOM 0 HB3 CYS A 6 5.105 13.296 -11.337 1.00 10.54 H new ATOM 81 N LEU A 7 2.121 13.455 -13.740 1.00 5.45 N ATOM 82 CA LEU A 7 1.004 14.418 -13.769 1.00 53.31 C ATOM 83 C LEU A 7 -0.299 13.767 -13.267 1.00 53.44 C ATOM 84 O LEU A 7 -1.382 14.355 -13.355 1.00 12.33 O ATOM 85 CB LEU A 7 0.803 14.998 -15.188 1.00 35.52 C ATOM 86 CG LEU A 7 0.080 14.097 -16.216 1.00 71.41 C ATOM 87 CD1 LEU A 7 -0.183 14.866 -17.509 1.00 64.02 C ATOM 88 CD2 LEU A 7 0.880 12.832 -16.507 1.00 11.25 C ATOM 0 H LEU A 7 2.299 12.989 -14.630 1.00 5.45 H new ATOM 0 HA LEU A 7 1.260 15.238 -13.099 1.00 53.31 H new ATOM 0 HB2 LEU A 7 0.242 15.928 -15.098 1.00 35.52 H new ATOM 0 HB3 LEU A 7 1.782 15.255 -15.591 1.00 35.52 H new ATOM 0 HG LEU A 7 -0.874 13.798 -15.782 1.00 71.41 H new ATOM 0 HD11 LEU A 7 -0.692 14.217 -18.221 1.00 64.02 H new ATOM 0 HD12 LEU A 7 -0.809 15.733 -17.296 1.00 64.02 H new ATOM 0 HD13 LEU A 7 0.764 15.198 -17.934 1.00 64.02 H new ATOM 0 HD21 LEU A 7 0.344 12.221 -17.233 1.00 11.25 H new ATOM 0 HD22 LEU A 7 1.855 13.103 -16.911 1.00 11.25 H new ATOM 0 HD23 LEU A 7 1.014 12.266 -15.585 1.00 11.25 H new ATOM 100 N THR A 8 -0.184 12.548 -12.735 1.00 52.34 N ATOM 101 CA THR A 8 -1.339 11.812 -12.203 1.00 14.32 C ATOM 102 C THR A 8 -1.898 12.460 -10.924 1.00 61.35 C ATOM 103 O THR A 8 -1.245 13.296 -10.294 1.00 52.33 O ATOM 104 CB THR A 8 -0.979 10.339 -11.899 1.00 32.23 C ATOM 105 OG1 THR A 8 -2.139 9.630 -11.435 1.00 11.33 O ATOM 106 CG2 THR A 8 0.135 10.242 -10.854 1.00 10.31 C ATOM 0 H THR A 8 0.701 12.046 -12.660 1.00 52.34 H new ATOM 0 HA THR A 8 -2.104 11.848 -12.979 1.00 14.32 H new ATOM 0 HB THR A 8 -0.622 9.887 -12.824 1.00 32.23 H new ATOM 0 HG1 THR A 8 -1.900 8.698 -11.247 1.00 11.33 H new ATOM 0 HG21 THR A 8 0.364 9.194 -10.663 1.00 10.31 H new ATOM 0 HG22 THR A 8 1.027 10.747 -11.225 1.00 10.31 H new ATOM 0 HG23 THR A 8 -0.192 10.716 -9.929 1.00 10.31 H new ATOM 114 N ILE A 9 -3.103 12.051 -10.536 1.00 20.23 N ATOM 115 CA ILE A 9 -3.777 12.612 -9.362 1.00 3.51 C ATOM 116 C ILE A 9 -3.260 11.973 -8.058 1.00 55.24 C ATOM 117 O ILE A 9 -3.231 10.746 -7.925 1.00 33.31 O ATOM 118 CB ILE A 9 -5.315 12.423 -9.457 1.00 12.35 C ATOM 119 CG1 ILE A 9 -5.854 13.042 -10.765 1.00 42.23 C ATOM 120 CG2 ILE A 9 -6.014 13.031 -8.239 1.00 1.43 C ATOM 121 CD1 ILE A 9 -5.599 14.531 -10.894 1.00 55.04 C ATOM 0 H ILE A 9 -3.638 11.329 -11.019 1.00 20.23 H new ATOM 0 HA ILE A 9 -3.550 13.678 -9.343 1.00 3.51 H new ATOM 0 HB ILE A 9 -5.530 11.354 -9.469 1.00 12.35 H new ATOM 0 HG12 ILE A 9 -5.397 12.531 -11.612 1.00 42.23 H new ATOM 0 HG13 ILE A 9 -6.927 12.861 -10.825 1.00 42.23 H new ATOM 0 HG21 ILE A 9 -7.091 12.887 -8.328 1.00 1.43 H new ATOM 0 HG22 ILE A 9 -5.656 12.543 -7.333 1.00 1.43 H new ATOM 0 HG23 ILE A 9 -5.794 14.097 -8.188 1.00 1.43 H new ATOM 0 HD11 ILE A 9 -6.007 14.890 -11.839 1.00 55.04 H new ATOM 0 HD12 ILE A 9 -6.080 15.055 -10.068 1.00 55.04 H new ATOM 0 HD13 ILE A 9 -4.526 14.720 -10.868 1.00 55.04 H new ATOM 133 N PRO A 10 -2.833 12.797 -7.076 1.00 42.04 N ATOM 134 CA PRO A 10 -2.326 12.305 -5.782 1.00 43.40 C ATOM 135 C PRO A 10 -3.439 11.761 -4.866 1.00 24.51 C ATOM 136 O PRO A 10 -3.728 12.329 -3.809 1.00 25.31 O ATOM 137 CB PRO A 10 -1.660 13.550 -5.151 1.00 71.14 C ATOM 138 CG PRO A 10 -1.635 14.588 -6.229 1.00 74.00 C ATOM 139 CD PRO A 10 -2.783 14.265 -7.142 1.00 64.34 C ATOM 0 HA PRO A 10 -1.646 11.464 -5.916 1.00 43.40 H new ATOM 0 HB2 PRO A 10 -2.223 13.899 -4.285 1.00 71.14 H new ATOM 0 HB3 PRO A 10 -0.652 13.321 -4.805 1.00 71.14 H new ATOM 0 HG2 PRO A 10 -1.740 15.589 -5.810 1.00 74.00 H new ATOM 0 HG3 PRO A 10 -0.689 14.566 -6.769 1.00 74.00 H new ATOM 0 HD2 PRO A 10 -3.714 14.719 -6.802 1.00 64.34 H new ATOM 0 HD3 PRO A 10 -2.608 14.621 -8.157 1.00 64.34 H new ATOM 147 N GLU A 11 -4.058 10.652 -5.273 1.00 72.14 N ATOM 148 CA GLU A 11 -5.101 10.004 -4.463 1.00 32.42 C ATOM 149 C GLU A 11 -4.503 9.209 -3.290 1.00 64.30 C ATOM 150 O GLU A 11 -5.233 8.656 -2.468 1.00 25.22 O ATOM 151 CB GLU A 11 -5.967 9.083 -5.340 1.00 45.22 C ATOM 152 CG GLU A 11 -6.803 9.829 -6.377 1.00 10.11 C ATOM 153 CD GLU A 11 -7.650 8.903 -7.238 1.00 72.45 C ATOM 154 OE1 GLU A 11 -8.547 8.230 -6.689 1.00 0.34 O ATOM 155 OE2 GLU A 11 -7.425 8.843 -8.467 1.00 52.14 O ATOM 0 H GLU A 11 -3.859 10.182 -6.156 1.00 72.14 H new ATOM 0 HA GLU A 11 -5.726 10.793 -4.045 1.00 32.42 H new ATOM 0 HB2 GLU A 11 -5.320 8.371 -5.852 1.00 45.22 H new ATOM 0 HB3 GLU A 11 -6.632 8.505 -4.698 1.00 45.22 H new ATOM 0 HG2 GLU A 11 -7.455 10.539 -5.867 1.00 10.11 H new ATOM 0 HG3 GLU A 11 -6.141 10.409 -7.020 1.00 10.11 H new ATOM 162 N ALA A 12 -3.172 9.161 -3.219 1.00 50.42 N ATOM 163 CA ALA A 12 -2.467 8.471 -2.129 1.00 44.02 C ATOM 164 C ALA A 12 -2.198 9.417 -0.945 1.00 0.44 C ATOM 165 O ALA A 12 -2.369 10.633 -1.057 1.00 71.03 O ATOM 166 CB ALA A 12 -1.159 7.879 -2.643 1.00 30.34 C ATOM 0 H ALA A 12 -2.554 9.593 -3.906 1.00 50.42 H new ATOM 0 HA ALA A 12 -3.107 7.665 -1.771 1.00 44.02 H new ATOM 0 HB1 ALA A 12 -0.645 7.370 -1.828 1.00 30.34 H new ATOM 0 HB2 ALA A 12 -1.371 7.166 -3.440 1.00 30.34 H new ATOM 0 HB3 ALA A 12 -0.525 8.677 -3.030 1.00 30.34 H new ATOM 172 N CYS A 13 -1.749 8.860 0.182 1.00 40.11 N ATOM 173 CA CYS A 13 -1.514 9.662 1.394 1.00 62.21 C ATOM 174 C CYS A 13 -0.033 10.034 1.550 1.00 53.31 C ATOM 175 O CYS A 13 0.852 9.192 1.422 1.00 72.11 O ATOM 176 CB CYS A 13 -1.978 8.890 2.640 1.00 0.31 C ATOM 177 SG CYS A 13 -3.795 8.733 2.797 1.00 60.33 S ATOM 0 H CYS A 13 -1.541 7.867 0.285 1.00 40.11 H new ATOM 0 HA CYS A 13 -2.090 10.582 1.292 1.00 62.21 H new ATOM 0 HB2 CYS A 13 -1.540 7.892 2.619 1.00 0.31 H new ATOM 0 HB3 CYS A 13 -1.590 9.390 3.528 1.00 0.31 H new ATOM 182 N LYS A 14 0.222 11.307 1.847 1.00 34.30 N ATOM 183 CA LYS A 14 1.584 11.808 2.053 1.00 53.15 C ATOM 184 C LYS A 14 2.099 11.471 3.462 1.00 40.25 C ATOM 185 O LYS A 14 1.471 11.833 4.458 1.00 10.41 O ATOM 186 CB LYS A 14 1.626 13.325 1.811 1.00 1.31 C ATOM 187 CG LYS A 14 3.032 13.924 1.831 1.00 61.11 C ATOM 188 CD LYS A 14 3.030 15.378 1.359 1.00 32.43 C ATOM 189 CE LYS A 14 4.436 15.974 1.320 1.00 22.50 C ATOM 190 NZ LYS A 14 4.439 17.341 0.734 1.00 21.23 N ATOM 0 H LYS A 14 -0.502 12.017 1.952 1.00 34.30 H new ATOM 0 HA LYS A 14 2.241 11.314 1.337 1.00 53.15 H new ATOM 0 HB2 LYS A 14 1.165 13.541 0.847 1.00 1.31 H new ATOM 0 HB3 LYS A 14 1.022 13.820 2.571 1.00 1.31 H new ATOM 0 HG2 LYS A 14 3.437 13.869 2.841 1.00 61.11 H new ATOM 0 HG3 LYS A 14 3.689 13.334 1.192 1.00 61.11 H new ATOM 0 HD2 LYS A 14 2.585 15.435 0.365 1.00 32.43 H new ATOM 0 HD3 LYS A 14 2.403 15.973 2.023 1.00 32.43 H new ATOM 0 HE2 LYS A 14 4.844 16.010 2.330 1.00 22.50 H new ATOM 0 HE3 LYS A 14 5.090 15.326 0.736 1.00 22.50 H new ATOM 0 HZ1 LYS A 14 5.410 17.712 0.724 1.00 21.23 H new ATOM 0 HZ2 LYS A 14 4.073 17.302 -0.239 1.00 21.23 H new ATOM 0 HZ3 LYS A 14 3.835 17.965 1.306 1.00 21.23 H new ATOM 204 N GLY A 15 3.239 10.788 3.543 1.00 13.44 N ATOM 205 CA GLY A 15 3.797 10.408 4.840 1.00 12.34 C ATOM 206 C GLY A 15 3.209 9.110 5.387 1.00 3.23 C ATOM 207 O GLY A 15 3.536 8.689 6.499 1.00 65.02 O ATOM 0 H GLY A 15 3.789 10.489 2.738 1.00 13.44 H new ATOM 0 HA2 GLY A 15 4.878 10.299 4.746 1.00 12.34 H new ATOM 0 HA3 GLY A 15 3.618 11.211 5.555 1.00 12.34 H new ATOM 211 N GLU A 16 2.332 8.481 4.605 1.00 42.30 N ATOM 212 CA GLU A 16 1.719 7.197 4.971 1.00 74.32 C ATOM 213 C GLU A 16 1.683 6.255 3.755 1.00 3.02 C ATOM 214 O GLU A 16 1.812 6.695 2.615 1.00 53.42 O ATOM 215 CB GLU A 16 0.303 7.398 5.544 1.00 13.22 C ATOM 216 CG GLU A 16 0.270 8.234 6.822 1.00 2.33 C ATOM 217 CD GLU A 16 -1.089 8.239 7.505 1.00 43.20 C ATOM 218 OE1 GLU A 16 -2.072 8.672 6.876 1.00 61.12 O ATOM 219 OE2 GLU A 16 -1.176 7.818 8.685 1.00 34.33 O ATOM 0 H GLU A 16 2.025 8.843 3.702 1.00 42.30 H new ATOM 0 HA GLU A 16 2.331 6.740 5.749 1.00 74.32 H new ATOM 0 HB2 GLU A 16 -0.320 7.879 4.790 1.00 13.22 H new ATOM 0 HB3 GLU A 16 -0.139 6.423 5.747 1.00 13.22 H new ATOM 0 HG2 GLU A 16 1.017 7.851 7.518 1.00 2.33 H new ATOM 0 HG3 GLU A 16 0.553 9.259 6.584 1.00 2.33 H new ATOM 226 N MET A 17 1.506 4.961 4.003 1.00 43.22 N ATOM 227 CA MET A 17 1.600 3.953 2.940 1.00 72.34 C ATOM 228 C MET A 17 0.243 3.698 2.272 1.00 63.54 C ATOM 229 O MET A 17 -0.796 3.636 2.935 1.00 62.32 O ATOM 230 CB MET A 17 2.147 2.635 3.500 1.00 53.45 C ATOM 231 CG MET A 17 3.457 2.779 4.259 1.00 72.20 C ATOM 232 SD MET A 17 4.112 1.192 4.801 1.00 13.34 S ATOM 233 CE MET A 17 2.662 0.497 5.591 1.00 74.44 C ATOM 0 H MET A 17 1.297 4.581 4.926 1.00 43.22 H new ATOM 0 HA MET A 17 2.283 4.344 2.186 1.00 72.34 H new ATOM 0 HB2 MET A 17 1.401 2.197 4.164 1.00 53.45 H new ATOM 0 HB3 MET A 17 2.291 1.935 2.677 1.00 53.45 H new ATOM 0 HG2 MET A 17 4.190 3.274 3.622 1.00 72.20 H new ATOM 0 HG3 MET A 17 3.303 3.421 5.126 1.00 72.20 H new ATOM 0 HE1 MET A 17 2.966 -0.284 6.287 1.00 74.44 H new ATOM 0 HE2 MET A 17 2.132 1.280 6.133 1.00 74.44 H new ATOM 0 HE3 MET A 17 2.004 0.071 4.834 1.00 74.44 H new ATOM 243 N LYS A 18 0.276 3.544 0.952 1.00 1.12 N ATOM 244 CA LYS A 18 -0.922 3.279 0.156 1.00 34.31 C ATOM 245 C LYS A 18 -1.155 1.766 -0.011 1.00 12.31 C ATOM 246 O LYS A 18 -0.418 1.083 -0.728 1.00 40.31 O ATOM 247 CB LYS A 18 -0.779 3.962 -1.215 1.00 44.30 C ATOM 248 CG LYS A 18 -1.863 3.592 -2.224 1.00 73.15 C ATOM 249 CD LYS A 18 -1.600 4.228 -3.589 1.00 15.24 C ATOM 250 CE LYS A 18 -2.600 3.763 -4.642 1.00 65.44 C ATOM 251 NZ LYS A 18 -2.227 4.236 -6.002 1.00 31.13 N ATOM 0 H LYS A 18 1.133 3.599 0.402 1.00 1.12 H new ATOM 0 HA LYS A 18 -1.789 3.686 0.675 1.00 34.31 H new ATOM 0 HB2 LYS A 18 -0.788 5.042 -1.071 1.00 44.30 H new ATOM 0 HB3 LYS A 18 0.193 3.705 -1.635 1.00 44.30 H new ATOM 0 HG2 LYS A 18 -1.908 2.508 -2.329 1.00 73.15 H new ATOM 0 HG3 LYS A 18 -2.834 3.917 -1.851 1.00 73.15 H new ATOM 0 HD2 LYS A 18 -1.649 5.313 -3.498 1.00 15.24 H new ATOM 0 HD3 LYS A 18 -0.590 3.980 -3.915 1.00 15.24 H new ATOM 0 HE2 LYS A 18 -2.653 2.674 -4.637 1.00 65.44 H new ATOM 0 HE3 LYS A 18 -3.594 4.132 -4.388 1.00 65.44 H new ATOM 0 HZ1 LYS A 18 -2.921 3.886 -6.694 1.00 31.13 H new ATOM 0 HZ2 LYS A 18 -2.217 5.276 -6.017 1.00 31.13 H new ATOM 0 HZ3 LYS A 18 -1.282 3.877 -6.247 1.00 31.13 H new ATOM 265 N CYS A 19 -2.183 1.254 0.664 1.00 71.42 N ATOM 266 CA CYS A 19 -2.540 -0.171 0.590 1.00 51.03 C ATOM 267 C CYS A 19 -3.801 -0.367 -0.260 1.00 34.22 C ATOM 268 O CYS A 19 -4.892 0.058 0.127 1.00 44.13 O ATOM 269 CB CYS A 19 -2.787 -0.743 1.992 1.00 14.31 C ATOM 270 SG CYS A 19 -1.410 -0.503 3.167 1.00 12.44 S ATOM 0 H CYS A 19 -2.789 1.804 1.273 1.00 71.42 H new ATOM 0 HA CYS A 19 -1.705 -0.699 0.128 1.00 51.03 H new ATOM 0 HB2 CYS A 19 -3.684 -0.281 2.405 1.00 14.31 H new ATOM 0 HB3 CYS A 19 -2.990 -1.810 1.904 1.00 14.31 H new ATOM 275 N ILE A 20 -3.649 -1.009 -1.414 1.00 31.02 N ATOM 276 CA ILE A 20 -4.763 -1.201 -2.355 1.00 20.14 C ATOM 277 C ILE A 20 -4.922 -2.671 -2.759 1.00 40.20 C ATOM 278 O ILE A 20 -4.020 -3.479 -2.561 1.00 51.31 O ATOM 279 CB ILE A 20 -4.577 -0.352 -3.638 1.00 23.35 C ATOM 280 CG1 ILE A 20 -3.254 -0.715 -4.335 1.00 11.21 C ATOM 281 CG2 ILE A 20 -4.628 1.140 -3.309 1.00 63.53 C ATOM 282 CD1 ILE A 20 -3.027 0.008 -5.646 1.00 74.12 C ATOM 0 H ILE A 20 -2.764 -1.409 -1.727 1.00 31.02 H new ATOM 0 HA ILE A 20 -5.661 -0.875 -1.831 1.00 20.14 H new ATOM 0 HB ILE A 20 -5.396 -0.575 -4.322 1.00 23.35 H new ATOM 0 HG12 ILE A 20 -2.427 -0.491 -3.661 1.00 11.21 H new ATOM 0 HG13 ILE A 20 -3.235 -1.790 -4.517 1.00 11.21 H new ATOM 0 HG21 ILE A 20 -4.495 1.719 -4.223 1.00 63.53 H new ATOM 0 HG22 ILE A 20 -5.593 1.382 -2.863 1.00 63.53 H new ATOM 0 HG23 ILE A 20 -3.832 1.385 -2.606 1.00 63.53 H new ATOM 0 HD11 ILE A 20 -2.074 -0.303 -6.073 1.00 74.12 H new ATOM 0 HD12 ILE A 20 -3.832 -0.235 -6.340 1.00 74.12 H new ATOM 0 HD13 ILE A 20 -3.012 1.084 -5.470 1.00 74.12 H new ATOM 294 N ASN A 21 -6.084 -3.020 -3.300 1.00 72.40 N ATOM 295 CA ASN A 21 -6.301 -4.361 -3.860 1.00 30.55 C ATOM 296 C ASN A 21 -6.630 -4.277 -5.361 1.00 34.25 C ATOM 297 O ASN A 21 -6.903 -3.195 -5.884 1.00 13.45 O ATOM 298 CB ASN A 21 -7.413 -5.103 -3.098 1.00 74.34 C ATOM 299 CG ASN A 21 -8.749 -4.382 -3.120 1.00 0.40 C ATOM 300 OD1 ASN A 21 -9.066 -3.655 -4.051 1.00 73.40 O ATOM 301 ND2 ASN A 21 -9.551 -4.594 -2.099 1.00 25.45 N ATOM 0 H ASN A 21 -6.891 -2.400 -3.366 1.00 72.40 H new ATOM 0 HA ASN A 21 -5.378 -4.929 -3.744 1.00 30.55 H new ATOM 0 HB2 ASN A 21 -7.538 -6.096 -3.530 1.00 74.34 H new ATOM 0 HB3 ASN A 21 -7.102 -5.243 -2.063 1.00 74.34 H new ATOM 0 HD21 ASN A 21 -10.467 -4.146 -2.068 1.00 25.45 H new ATOM 0 HD22 ASN A 21 -9.257 -5.206 -1.338 1.00 25.45 H new ATOM 308 N HIS A 22 -6.627 -5.422 -6.049 1.00 43.12 N ATOM 309 CA HIS A 22 -6.906 -5.461 -7.497 1.00 31.23 C ATOM 310 C HIS A 22 -8.323 -4.943 -7.836 1.00 63.30 C ATOM 311 O HIS A 22 -8.630 -4.666 -8.997 1.00 2.32 O ATOM 312 CB HIS A 22 -6.735 -6.889 -8.034 1.00 25.22 C ATOM 313 CG HIS A 22 -5.350 -7.448 -7.862 1.00 34.10 C ATOM 314 ND1 HIS A 22 -4.956 -8.163 -6.749 1.00 63.24 N ATOM 315 CD2 HIS A 22 -4.266 -7.412 -8.676 1.00 2.23 C ATOM 316 CE1 HIS A 22 -3.702 -8.538 -6.887 1.00 13.14 C ATOM 317 NE2 HIS A 22 -3.256 -8.097 -8.044 1.00 54.31 N ATOM 0 H HIS A 22 -6.436 -6.334 -5.634 1.00 43.12 H new ATOM 0 HA HIS A 22 -6.188 -4.797 -7.978 1.00 31.23 H new ATOM 0 HB2 HIS A 22 -7.445 -7.543 -7.528 1.00 25.22 H new ATOM 0 HB3 HIS A 22 -6.991 -6.900 -9.094 1.00 25.22 H new ATOM 0 HD2 HIS A 22 -4.207 -6.933 -9.642 1.00 2.23 H new ATOM 0 HE1 HIS A 22 -3.134 -9.112 -6.170 1.00 13.14 H new ATOM 0 HE2 HIS A 22 -2.315 -8.240 -8.411 1.00 54.31 H new ATOM 326 N TYR A 23 -9.180 -4.819 -6.824 1.00 5.23 N ATOM 327 CA TYR A 23 -10.548 -4.314 -7.012 1.00 35.31 C ATOM 328 C TYR A 23 -10.592 -2.777 -7.017 1.00 21.01 C ATOM 329 O TYR A 23 -11.446 -2.172 -7.667 1.00 71.42 O ATOM 330 CB TYR A 23 -11.473 -4.851 -5.909 1.00 23.52 C ATOM 331 CG TYR A 23 -11.763 -6.338 -6.014 1.00 42.31 C ATOM 332 CD1 TYR A 23 -10.732 -7.270 -6.054 1.00 33.33 C ATOM 333 CD2 TYR A 23 -13.071 -6.808 -6.069 1.00 41.04 C ATOM 334 CE1 TYR A 23 -10.994 -8.621 -6.146 1.00 24.03 C ATOM 335 CE2 TYR A 23 -13.340 -8.159 -6.162 1.00 42.32 C ATOM 336 CZ TYR A 23 -12.299 -9.060 -6.202 1.00 24.35 C ATOM 337 OH TYR A 23 -12.567 -10.410 -6.286 1.00 10.21 O ATOM 0 H TYR A 23 -8.954 -5.061 -5.859 1.00 5.23 H new ATOM 0 HA TYR A 23 -10.894 -4.668 -7.983 1.00 35.31 H new ATOM 0 HB2 TYR A 23 -11.020 -4.647 -4.939 1.00 23.52 H new ATOM 0 HB3 TYR A 23 -12.416 -4.304 -5.942 1.00 23.52 H new ATOM 0 HD1 TYR A 23 -9.708 -6.930 -6.012 1.00 33.33 H new ATOM 0 HD2 TYR A 23 -13.890 -6.104 -6.038 1.00 41.04 H new ATOM 0 HE1 TYR A 23 -10.181 -9.331 -6.174 1.00 24.03 H new ATOM 0 HE2 TYR A 23 -14.361 -8.508 -6.203 1.00 42.32 H new ATOM 0 HH TYR A 23 -13.537 -10.550 -6.316 1.00 10.21 H new ATOM 347 N GLY A 24 -9.665 -2.148 -6.297 1.00 25.44 N ATOM 348 CA GLY A 24 -9.645 -0.687 -6.202 1.00 55.51 C ATOM 349 C GLY A 24 -9.899 -0.158 -4.789 1.00 3.45 C ATOM 350 O GLY A 24 -10.132 1.040 -4.602 1.00 24.02 O ATOM 0 H GLY A 24 -8.925 -2.619 -5.776 1.00 25.44 H new ATOM 0 HA2 GLY A 24 -8.678 -0.323 -6.548 1.00 55.51 H new ATOM 0 HA3 GLY A 24 -10.399 -0.278 -6.874 1.00 55.51 H new ATOM 354 N GLY A 25 -9.877 -1.048 -3.800 1.00 35.14 N ATOM 355 CA GLY A 25 -9.968 -0.631 -2.403 1.00 50.31 C ATOM 356 C GLY A 25 -8.734 0.152 -1.959 1.00 63.33 C ATOM 357 O GLY A 25 -7.615 -0.167 -2.363 1.00 42.02 O ATOM 0 H GLY A 25 -9.798 -2.055 -3.938 1.00 35.14 H new ATOM 0 HA2 GLY A 25 -10.857 -0.015 -2.265 1.00 50.31 H new ATOM 0 HA3 GLY A 25 -10.087 -1.510 -1.769 1.00 50.31 H new ATOM 361 N TYR A 26 -8.926 1.168 -1.123 1.00 73.12 N ATOM 362 CA TYR A 26 -7.832 2.082 -0.758 1.00 3.34 C ATOM 363 C TYR A 26 -7.720 2.286 0.764 1.00 33.03 C ATOM 364 O TYR A 26 -8.685 2.669 1.428 1.00 30.13 O ATOM 365 CB TYR A 26 -8.038 3.433 -1.461 1.00 11.04 C ATOM 366 CG TYR A 26 -7.023 4.495 -1.079 1.00 24.11 C ATOM 367 CD1 TYR A 26 -5.733 4.474 -1.596 1.00 62.51 C ATOM 368 CD2 TYR A 26 -7.356 5.520 -0.198 1.00 50.41 C ATOM 369 CE1 TYR A 26 -4.809 5.440 -1.248 1.00 51.40 C ATOM 370 CE2 TYR A 26 -6.437 6.487 0.152 1.00 43.53 C ATOM 371 CZ TYR A 26 -5.167 6.443 -0.375 1.00 63.03 C ATOM 372 OH TYR A 26 -4.251 7.405 -0.029 1.00 33.55 O ATOM 0 H TYR A 26 -9.821 1.384 -0.684 1.00 73.12 H new ATOM 0 HA TYR A 26 -6.897 1.628 -1.087 1.00 3.34 H new ATOM 0 HB2 TYR A 26 -7.997 3.279 -2.539 1.00 11.04 H new ATOM 0 HB3 TYR A 26 -9.037 3.802 -1.229 1.00 11.04 H new ATOM 0 HD1 TYR A 26 -5.448 3.689 -2.281 1.00 62.51 H new ATOM 0 HD2 TYR A 26 -8.352 5.559 0.219 1.00 50.41 H new ATOM 0 HE1 TYR A 26 -3.811 5.409 -1.659 1.00 51.40 H new ATOM 0 HE2 TYR A 26 -6.713 7.275 0.837 1.00 43.53 H new ATOM 0 HH TYR A 26 -4.314 7.586 0.932 1.00 33.55 H new ATOM 382 N LEU A 27 -6.522 2.038 1.298 1.00 20.13 N ATOM 383 CA LEU A 27 -6.231 2.227 2.728 1.00 31.34 C ATOM 384 C LEU A 27 -4.916 3.008 2.932 1.00 63.04 C ATOM 385 O LEU A 27 -3.977 2.871 2.147 1.00 3.44 O ATOM 386 CB LEU A 27 -6.124 0.864 3.431 1.00 31.13 C ATOM 387 CG LEU A 27 -7.404 0.010 3.428 1.00 35.41 C ATOM 388 CD1 LEU A 27 -7.146 -1.358 4.055 1.00 12.52 C ATOM 389 CD2 LEU A 27 -8.529 0.733 4.163 1.00 22.43 C ATOM 0 H LEU A 27 -5.726 1.701 0.756 1.00 20.13 H new ATOM 0 HA LEU A 27 -7.050 2.802 3.160 1.00 31.34 H new ATOM 0 HB2 LEU A 27 -5.327 0.292 2.956 1.00 31.13 H new ATOM 0 HB3 LEU A 27 -5.823 1.032 4.465 1.00 31.13 H new ATOM 0 HG LEU A 27 -7.709 -0.144 2.393 1.00 35.41 H new ATOM 0 HD11 LEU A 27 -8.065 -1.944 4.042 1.00 12.52 H new ATOM 0 HD12 LEU A 27 -6.375 -1.879 3.487 1.00 12.52 H new ATOM 0 HD13 LEU A 27 -6.813 -1.229 5.085 1.00 12.52 H new ATOM 0 HD21 LEU A 27 -9.427 0.115 4.152 1.00 22.43 H new ATOM 0 HD22 LEU A 27 -8.229 0.919 5.194 1.00 22.43 H new ATOM 0 HD23 LEU A 27 -8.735 1.682 3.669 1.00 22.43 H new ATOM 401 N CYS A 28 -4.851 3.825 3.990 1.00 14.24 N ATOM 402 CA CYS A 28 -3.620 4.566 4.334 1.00 21.10 C ATOM 403 C CYS A 28 -3.090 4.163 5.715 1.00 23.11 C ATOM 404 O CYS A 28 -3.615 4.591 6.743 1.00 63.53 O ATOM 405 CB CYS A 28 -3.854 6.085 4.299 1.00 32.41 C ATOM 406 SG CYS A 28 -4.152 6.740 2.626 1.00 12.22 S ATOM 0 H CYS A 28 -5.632 3.993 4.625 1.00 14.24 H new ATOM 0 HA CYS A 28 -2.875 4.305 3.582 1.00 21.10 H new ATOM 0 HB2 CYS A 28 -4.708 6.327 4.932 1.00 32.41 H new ATOM 0 HB3 CYS A 28 -2.987 6.588 4.727 1.00 32.41 H new ATOM 411 N LEU A 29 -2.048 3.336 5.730 1.00 12.11 N ATOM 412 CA LEU A 29 -1.428 2.881 6.982 1.00 53.44 C ATOM 413 C LEU A 29 -0.201 3.746 7.336 1.00 12.11 C ATOM 414 O LEU A 29 0.436 4.315 6.452 1.00 30.05 O ATOM 415 CB LEU A 29 -1.023 1.401 6.861 1.00 52.32 C ATOM 416 CG LEU A 29 -2.180 0.422 6.585 1.00 22.13 C ATOM 417 CD1 LEU A 29 -1.671 -1.018 6.526 1.00 64.30 C ATOM 418 CD2 LEU A 29 -3.279 0.565 7.638 1.00 52.10 C ATOM 0 H LEU A 29 -1.610 2.963 4.888 1.00 12.11 H new ATOM 0 HA LEU A 29 -2.157 2.985 7.785 1.00 53.44 H new ATOM 0 HB2 LEU A 29 -0.290 1.306 6.060 1.00 52.32 H new ATOM 0 HB3 LEU A 29 -0.527 1.101 7.784 1.00 52.32 H new ATOM 0 HG LEU A 29 -2.608 0.672 5.614 1.00 22.13 H new ATOM 0 HD11 LEU A 29 -2.506 -1.691 6.330 1.00 64.30 H new ATOM 0 HD12 LEU A 29 -0.935 -1.111 5.728 1.00 64.30 H new ATOM 0 HD13 LEU A 29 -1.209 -1.280 7.478 1.00 64.30 H new ATOM 0 HD21 LEU A 29 -4.084 -0.137 7.421 1.00 52.10 H new ATOM 0 HD22 LEU A 29 -2.868 0.351 8.625 1.00 52.10 H new ATOM 0 HD23 LEU A 29 -3.670 1.582 7.620 1.00 52.10 H new ATOM 430 N PRO A 30 0.153 3.860 8.632 1.00 54.11 N ATOM 431 CA PRO A 30 1.294 4.692 9.066 1.00 10.43 C ATOM 432 C PRO A 30 2.628 4.235 8.449 1.00 1.31 C ATOM 433 O PRO A 30 2.936 3.043 8.414 1.00 62.20 O ATOM 434 CB PRO A 30 1.308 4.513 10.595 1.00 4.31 C ATOM 435 CG PRO A 30 0.545 3.255 10.843 1.00 1.11 C ATOM 436 CD PRO A 30 -0.507 3.194 9.770 1.00 15.40 C ATOM 0 HA PRO A 30 1.184 5.729 8.749 1.00 10.43 H new ATOM 0 HB2 PRO A 30 2.327 4.438 10.974 1.00 4.31 H new ATOM 0 HB3 PRO A 30 0.843 5.362 11.096 1.00 4.31 H new ATOM 0 HG2 PRO A 30 1.200 2.385 10.798 1.00 1.11 H new ATOM 0 HG3 PRO A 30 0.092 3.262 11.834 1.00 1.11 H new ATOM 0 HD2 PRO A 30 -0.785 2.167 9.533 1.00 15.40 H new ATOM 0 HD3 PRO A 30 -1.420 3.710 10.068 1.00 15.40 H new ATOM 444 N ARG A 31 3.435 5.190 7.985 1.00 64.23 N ATOM 445 CA ARG A 31 4.710 4.874 7.329 1.00 73.11 C ATOM 446 C ARG A 31 5.787 4.457 8.356 1.00 13.15 C ATOM 447 O ARG A 31 6.959 4.302 8.021 1.00 60.20 O ATOM 448 CB ARG A 31 5.183 6.084 6.505 1.00 14.22 C ATOM 449 CG ARG A 31 6.355 5.782 5.571 1.00 32.44 C ATOM 450 CD ARG A 31 6.789 7.008 4.772 1.00 64.54 C ATOM 451 NE ARG A 31 7.803 6.669 3.777 1.00 72.32 N ATOM 452 CZ ARG A 31 8.838 7.409 3.488 1.00 54.23 C ATOM 453 NH1 ARG A 31 9.032 8.547 4.070 1.00 11.21 N ATOM 454 NH2 ARG A 31 9.680 7.002 2.599 1.00 65.01 N ATOM 0 H ARG A 31 3.231 6.187 8.050 1.00 64.23 H new ATOM 0 HA ARG A 31 4.553 4.026 6.662 1.00 73.11 H new ATOM 0 HB2 ARG A 31 4.347 6.456 5.913 1.00 14.22 H new ATOM 0 HB3 ARG A 31 5.472 6.884 7.187 1.00 14.22 H new ATOM 0 HG2 ARG A 31 7.198 5.415 6.156 1.00 32.44 H new ATOM 0 HG3 ARG A 31 6.073 4.984 4.884 1.00 32.44 H new ATOM 0 HD2 ARG A 31 5.923 7.445 4.275 1.00 64.54 H new ATOM 0 HD3 ARG A 31 7.183 7.765 5.451 1.00 64.54 H new ATOM 0 HE ARG A 31 7.694 5.790 3.271 1.00 72.32 H new ATOM 0 HH11 ARG A 31 8.369 8.882 4.770 1.00 11.21 H new ATOM 0 HH12 ARG A 31 9.848 9.110 3.830 1.00 11.21 H new ATOM 0 HH21 ARG A 31 9.533 6.109 2.129 1.00 65.01 H new ATOM 0 HH22 ARG A 31 10.492 7.574 2.366 1.00 65.01 H new ATOM 468 N SER A 32 5.371 4.250 9.605 1.00 30.12 N ATOM 469 CA SER A 32 6.282 3.797 10.670 1.00 75.14 C ATOM 470 C SER A 32 6.732 2.345 10.438 1.00 40.52 C ATOM 471 O SER A 32 7.619 1.840 11.126 1.00 64.34 O ATOM 472 CB SER A 32 5.602 3.913 12.042 1.00 73.22 C ATOM 473 OG SER A 32 6.508 3.605 13.095 1.00 71.25 O ATOM 0 H SER A 32 4.408 4.388 9.910 1.00 30.12 H new ATOM 0 HA SER A 32 7.162 4.440 10.648 1.00 75.14 H new ATOM 0 HB2 SER A 32 5.216 4.924 12.175 1.00 73.22 H new ATOM 0 HB3 SER A 32 4.748 3.238 12.085 1.00 73.22 H new ATOM 0 HG SER A 32 7.181 2.970 12.772 1.00 71.25 H new ATOM 479 N ALA A 33 6.099 1.678 9.476 1.00 1.52 N ATOM 480 CA ALA A 33 6.452 0.306 9.101 1.00 21.54 C ATOM 481 C ALA A 33 7.588 0.291 8.062 1.00 71.55 C ATOM 482 O ALA A 33 7.796 1.265 7.336 1.00 12.05 O ATOM 483 CB ALA A 33 5.225 -0.422 8.556 1.00 14.21 C ATOM 0 H ALA A 33 5.329 2.070 8.934 1.00 1.52 H new ATOM 0 HA ALA A 33 6.804 -0.211 9.993 1.00 21.54 H new ATOM 0 HB1 ALA A 33 5.499 -1.440 8.280 1.00 14.21 H new ATOM 0 HB2 ALA A 33 4.449 -0.449 9.321 1.00 14.21 H new ATOM 0 HB3 ALA A 33 4.851 0.103 7.677 1.00 14.21 H new ATOM 489 N ALA A 34 8.323 -0.814 7.998 1.00 64.14 N ATOM 490 CA ALA A 34 9.456 -0.930 7.076 1.00 50.33 C ATOM 491 C ALA A 34 8.990 -1.369 5.679 1.00 14.14 C ATOM 492 O ALA A 34 8.485 -2.477 5.498 1.00 62.41 O ATOM 493 CB ALA A 34 10.482 -1.914 7.631 1.00 42.22 C ATOM 0 H ALA A 34 8.158 -1.642 8.570 1.00 64.14 H new ATOM 0 HA ALA A 34 9.922 0.051 6.979 1.00 50.33 H new ATOM 0 HB1 ALA A 34 11.321 -1.994 6.939 1.00 42.22 H new ATOM 0 HB2 ALA A 34 10.841 -1.559 8.597 1.00 42.22 H new ATOM 0 HB3 ALA A 34 10.018 -2.893 7.754 1.00 42.22 H new ATOM 499 N VAL A 35 9.167 -0.485 4.694 1.00 70.14 N ATOM 500 CA VAL A 35 8.730 -0.749 3.314 1.00 3.12 C ATOM 501 C VAL A 35 9.770 -1.557 2.526 1.00 73.21 C ATOM 502 O VAL A 35 9.500 -2.024 1.416 1.00 35.20 O ATOM 503 CB VAL A 35 8.430 0.570 2.555 1.00 45.13 C ATOM 504 CG1 VAL A 35 7.308 1.341 3.246 1.00 43.54 C ATOM 505 CG2 VAL A 35 9.686 1.432 2.435 1.00 1.33 C ATOM 0 H VAL A 35 9.611 0.424 4.824 1.00 70.14 H new ATOM 0 HA VAL A 35 7.816 -1.338 3.390 1.00 3.12 H new ATOM 0 HB VAL A 35 8.103 0.315 1.547 1.00 45.13 H new ATOM 0 HG11 VAL A 35 7.111 2.264 2.700 1.00 43.54 H new ATOM 0 HG12 VAL A 35 6.405 0.731 3.265 1.00 43.54 H new ATOM 0 HG13 VAL A 35 7.606 1.580 4.267 1.00 43.54 H new ATOM 0 HG21 VAL A 35 9.447 2.350 1.899 1.00 1.33 H new ATOM 0 HG22 VAL A 35 10.055 1.679 3.431 1.00 1.33 H new ATOM 0 HG23 VAL A 35 10.454 0.883 1.890 1.00 1.33 H new ATOM 515 N ILE A 36 10.959 -1.710 3.106 1.00 65.11 N ATOM 516 CA ILE A 36 12.035 -2.499 2.488 1.00 61.22 C ATOM 517 C ILE A 36 11.662 -3.991 2.362 1.00 62.31 C ATOM 518 O ILE A 36 10.689 -4.450 2.956 1.00 54.35 O ATOM 519 CB ILE A 36 13.387 -2.326 3.247 1.00 35.10 C ATOM 520 CG1 ILE A 36 13.208 -2.397 4.785 1.00 74.05 C ATOM 521 CG2 ILE A 36 14.043 -1.002 2.851 1.00 62.00 C ATOM 522 CD1 ILE A 36 12.831 -3.763 5.325 1.00 24.33 C ATOM 0 H ILE A 36 11.207 -1.298 4.006 1.00 65.11 H new ATOM 0 HA ILE A 36 12.166 -2.108 1.479 1.00 61.22 H new ATOM 0 HB ILE A 36 14.034 -3.155 2.958 1.00 35.10 H new ATOM 0 HG12 ILE A 36 14.137 -2.080 5.259 1.00 74.05 H new ATOM 0 HG13 ILE A 36 12.440 -1.682 5.079 1.00 74.05 H new ATOM 0 HG21 ILE A 36 14.986 -0.889 3.385 1.00 62.00 H new ATOM 0 HG22 ILE A 36 14.231 -0.996 1.777 1.00 62.00 H new ATOM 0 HG23 ILE A 36 13.380 -0.176 3.108 1.00 62.00 H new ATOM 0 HD11 ILE A 36 12.729 -3.710 6.409 1.00 24.33 H new ATOM 0 HD12 ILE A 36 11.885 -4.079 4.886 1.00 24.33 H new ATOM 0 HD13 ILE A 36 13.608 -4.483 5.068 1.00 24.33 H new ATOM 534 N ASN A 37 12.449 -4.746 1.596 1.00 41.34 N ATOM 535 CA ASN A 37 12.096 -6.129 1.240 1.00 13.02 C ATOM 536 C ASN A 37 12.352 -7.133 2.381 1.00 15.32 C ATOM 537 O ASN A 37 13.050 -8.135 2.197 1.00 14.24 O ATOM 538 CB ASN A 37 12.865 -6.553 -0.018 1.00 42.44 C ATOM 539 CG ASN A 37 12.544 -5.671 -1.210 1.00 12.51 C ATOM 540 OD1 ASN A 37 13.205 -4.669 -1.455 1.00 50.12 O ATOM 541 ND2 ASN A 37 11.528 -6.031 -1.965 1.00 22.43 N ATOM 0 H ASN A 37 13.337 -4.427 1.208 1.00 41.34 H new ATOM 0 HA ASN A 37 11.023 -6.144 1.048 1.00 13.02 H new ATOM 0 HB2 ASN A 37 13.936 -6.515 0.182 1.00 42.44 H new ATOM 0 HB3 ASN A 37 12.623 -7.588 -0.258 1.00 42.44 H new ATOM 0 HD21 ASN A 37 11.273 -5.471 -2.778 1.00 22.43 H new ATOM 0 HD22 ASN A 37 10.995 -6.870 -1.737 1.00 22.43 H new ATOM 548 N ASP A 38 11.778 -6.871 3.553 1.00 63.41 N ATOM 549 CA ASP A 38 11.848 -7.808 4.677 1.00 35.00 C ATOM 550 C ASP A 38 10.451 -8.338 5.027 1.00 74.35 C ATOM 551 O ASP A 38 9.648 -7.646 5.656 1.00 24.41 O ATOM 552 CB ASP A 38 12.485 -7.139 5.901 1.00 43.25 C ATOM 553 CG ASP A 38 12.645 -8.098 7.069 1.00 72.12 C ATOM 554 OD1 ASP A 38 13.473 -9.029 6.966 1.00 20.42 O ATOM 555 OD2 ASP A 38 11.953 -7.925 8.098 1.00 22.11 O ATOM 0 H ASP A 38 11.258 -6.016 3.751 1.00 63.41 H new ATOM 0 HA ASP A 38 12.473 -8.650 4.379 1.00 35.00 H new ATOM 0 HB2 ASP A 38 13.461 -6.740 5.626 1.00 43.25 H new ATOM 0 HB3 ASP A 38 11.870 -6.294 6.210 1.00 43.25 H new ATOM 560 N LEU A 39 10.167 -9.567 4.609 1.00 53.24 N ATOM 561 CA LEU A 39 8.866 -10.190 4.864 1.00 1.03 C ATOM 562 C LEU A 39 8.997 -11.374 5.831 1.00 1.20 C ATOM 563 O LEU A 39 9.995 -12.096 5.824 1.00 33.43 O ATOM 564 CB LEU A 39 8.149 -10.610 3.551 1.00 43.21 C ATOM 565 CG LEU A 39 9.000 -11.196 2.390 1.00 42.52 C ATOM 566 CD1 LEU A 39 9.838 -10.114 1.703 1.00 61.15 C ATOM 567 CD2 LEU A 39 9.879 -12.359 2.855 1.00 53.00 C ATOM 0 H LEU A 39 10.819 -10.155 4.091 1.00 53.24 H new ATOM 0 HA LEU A 39 8.239 -9.436 5.340 1.00 1.03 H new ATOM 0 HB2 LEU A 39 7.391 -11.349 3.810 1.00 43.21 H new ATOM 0 HB3 LEU A 39 7.624 -9.735 3.167 1.00 43.21 H new ATOM 0 HG LEU A 39 8.299 -11.591 1.655 1.00 42.52 H new ATOM 0 HD11 LEU A 39 10.419 -10.561 0.897 1.00 61.15 H new ATOM 0 HD12 LEU A 39 9.179 -9.349 1.293 1.00 61.15 H new ATOM 0 HD13 LEU A 39 10.513 -9.661 2.429 1.00 61.15 H new ATOM 0 HD21 LEU A 39 10.457 -12.738 2.012 1.00 53.00 H new ATOM 0 HD22 LEU A 39 10.558 -12.013 3.634 1.00 53.00 H new ATOM 0 HD23 LEU A 39 9.249 -13.156 3.251 1.00 53.00 H new ATOM 579 N HIS A 40 7.984 -11.566 6.669 1.00 5.12 N ATOM 580 CA HIS A 40 8.009 -12.628 7.678 1.00 21.04 C ATOM 581 C HIS A 40 7.605 -13.973 7.051 1.00 62.44 C ATOM 582 O HIS A 40 6.578 -14.563 7.403 1.00 53.34 O ATOM 583 CB HIS A 40 7.086 -12.256 8.850 1.00 21.11 C ATOM 584 CG HIS A 40 7.433 -10.937 9.482 1.00 23.12 C ATOM 585 ND1 HIS A 40 7.986 -10.817 10.738 1.00 32.10 N ATOM 586 CD2 HIS A 40 7.318 -9.672 9.010 1.00 51.13 C ATOM 587 CE1 HIS A 40 8.189 -9.542 11.008 1.00 20.43 C ATOM 588 NE2 HIS A 40 7.797 -8.825 9.977 1.00 21.25 N ATOM 0 H HIS A 40 7.134 -11.002 6.672 1.00 5.12 H new ATOM 0 HA HIS A 40 9.023 -12.734 8.063 1.00 21.04 H new ATOM 0 HB2 HIS A 40 6.056 -12.222 8.496 1.00 21.11 H new ATOM 0 HB3 HIS A 40 7.137 -13.039 9.607 1.00 21.11 H new ATOM 0 HD2 HIS A 40 6.921 -9.383 8.048 1.00 51.13 H new ATOM 0 HE1 HIS A 40 8.608 -9.151 11.924 1.00 20.43 H new ATOM 0 HE2 HIS A 40 7.842 -7.808 9.908 1.00 21.25 H new ATOM 597 N GLY A 41 8.430 -14.442 6.114 1.00 3.35 N ATOM 598 CA GLY A 41 8.122 -15.656 5.365 1.00 21.14 C ATOM 599 C GLY A 41 8.332 -16.941 6.158 1.00 35.22 C ATOM 600 O GLY A 41 9.205 -17.018 7.024 1.00 12.43 O ATOM 0 H GLY A 41 9.313 -14.000 5.858 1.00 3.35 H new ATOM 0 HA2 GLY A 41 7.085 -15.612 5.031 1.00 21.14 H new ATOM 0 HA3 GLY A 41 8.744 -15.687 4.470 1.00 21.14 H new ATOM 604 N GLU A 42 7.532 -17.957 5.847 1.00 23.25 N ATOM 605 CA GLU A 42 7.613 -19.258 6.519 1.00 52.04 C ATOM 606 C GLU A 42 8.117 -20.349 5.562 1.00 14.12 C ATOM 607 O GLU A 42 7.803 -20.338 4.367 1.00 4.04 O ATOM 608 CB GLU A 42 6.231 -19.647 7.064 1.00 12.23 C ATOM 609 CG GLU A 42 6.188 -21.014 7.743 1.00 63.43 C ATOM 610 CD GLU A 42 4.779 -21.418 8.146 1.00 10.02 C ATOM 611 OE1 GLU A 42 3.990 -21.797 7.256 1.00 54.11 O ATOM 612 OE2 GLU A 42 4.447 -21.342 9.348 1.00 5.22 O ATOM 0 H GLU A 42 6.812 -17.906 5.127 1.00 23.25 H new ATOM 0 HA GLU A 42 8.323 -19.172 7.341 1.00 52.04 H new ATOM 0 HB2 GLU A 42 5.908 -18.889 7.778 1.00 12.23 H new ATOM 0 HB3 GLU A 42 5.514 -19.639 6.243 1.00 12.23 H new ATOM 0 HG2 GLU A 42 6.599 -21.765 7.068 1.00 63.43 H new ATOM 0 HG3 GLU A 42 6.825 -20.997 8.627 1.00 63.43 H new ATOM 619 N GLY A 43 8.893 -21.287 6.097 1.00 21.55 N ATOM 620 CA GLY A 43 9.390 -22.405 5.302 1.00 55.33 C ATOM 621 C GLY A 43 10.602 -22.053 4.440 1.00 31.41 C ATOM 622 O GLY A 43 11.376 -21.155 4.782 1.00 50.04 O ATOM 0 H GLY A 43 9.190 -21.296 7.073 1.00 21.55 H new ATOM 0 HA2 GLY A 43 9.655 -23.225 5.970 1.00 55.33 H new ATOM 0 HA3 GLY A 43 8.589 -22.766 4.657 1.00 55.33 H new ATOM 626 N PRO A 44 10.805 -22.766 3.315 1.00 64.54 N ATOM 627 CA PRO A 44 11.912 -22.498 2.385 1.00 5.11 C ATOM 628 C PRO A 44 11.592 -21.368 1.385 1.00 21.25 C ATOM 629 O PRO A 44 10.446 -20.922 1.280 1.00 61.01 O ATOM 630 CB PRO A 44 12.052 -23.843 1.661 1.00 24.05 C ATOM 631 CG PRO A 44 10.655 -24.365 1.593 1.00 15.41 C ATOM 632 CD PRO A 44 9.975 -23.904 2.862 1.00 24.22 C ATOM 0 HA PRO A 44 12.815 -22.159 2.892 1.00 5.11 H new ATOM 0 HB2 PRO A 44 12.480 -23.718 0.666 1.00 24.05 H new ATOM 0 HB3 PRO A 44 12.706 -24.523 2.206 1.00 24.05 H new ATOM 0 HG2 PRO A 44 10.138 -23.983 0.713 1.00 15.41 H new ATOM 0 HG3 PRO A 44 10.648 -25.453 1.520 1.00 15.41 H new ATOM 0 HD2 PRO A 44 8.945 -23.599 2.676 1.00 24.22 H new ATOM 0 HD3 PRO A 44 9.942 -24.697 3.609 1.00 24.22 H new ATOM 640 N PRO A 45 12.606 -20.870 0.646 1.00 55.31 N ATOM 641 CA PRO A 45 12.392 -19.875 -0.412 1.00 30.35 C ATOM 642 C PRO A 45 12.022 -20.507 -1.774 1.00 41.23 C ATOM 643 O PRO A 45 12.859 -21.137 -2.429 1.00 13.32 O ATOM 644 CB PRO A 45 13.752 -19.176 -0.482 1.00 41.10 C ATOM 645 CG PRO A 45 14.743 -20.239 -0.126 1.00 23.41 C ATOM 646 CD PRO A 45 14.040 -21.199 0.807 1.00 70.31 C ATOM 0 HA PRO A 45 11.555 -19.212 -0.195 1.00 30.35 H new ATOM 0 HB2 PRO A 45 13.941 -18.776 -1.478 1.00 41.10 H new ATOM 0 HB3 PRO A 45 13.803 -18.338 0.213 1.00 41.10 H new ATOM 0 HG2 PRO A 45 15.093 -20.756 -1.020 1.00 23.41 H new ATOM 0 HG3 PRO A 45 15.619 -19.805 0.355 1.00 23.41 H new ATOM 0 HD2 PRO A 45 14.244 -22.236 0.540 1.00 70.31 H new ATOM 0 HD3 PRO A 45 14.367 -21.065 1.838 1.00 70.31 H new ATOM 654 N PRO A 46 10.754 -20.359 -2.211 1.00 43.00 N ATOM 655 CA PRO A 46 10.298 -20.866 -3.515 1.00 72.22 C ATOM 656 C PRO A 46 10.676 -19.917 -4.669 1.00 52.31 C ATOM 657 O PRO A 46 11.173 -18.813 -4.429 1.00 72.33 O ATOM 658 CB PRO A 46 8.778 -20.931 -3.326 1.00 42.41 C ATOM 659 CG PRO A 46 8.471 -19.807 -2.395 1.00 5.21 C ATOM 660 CD PRO A 46 9.658 -19.693 -1.469 1.00 41.32 C ATOM 0 HA PRO A 46 10.751 -21.820 -3.786 1.00 72.22 H new ATOM 0 HB2 PRO A 46 8.254 -20.815 -4.275 1.00 42.41 H new ATOM 0 HB3 PRO A 46 8.470 -21.889 -2.907 1.00 42.41 H new ATOM 0 HG2 PRO A 46 8.314 -18.878 -2.944 1.00 5.21 H new ATOM 0 HG3 PRO A 46 7.557 -20.004 -1.834 1.00 5.21 H new ATOM 0 HD2 PRO A 46 9.897 -18.652 -1.252 1.00 41.32 H new ATOM 0 HD3 PRO A 46 9.468 -20.182 -0.513 1.00 41.32 H new ATOM 668 N PRO A 47 10.477 -20.324 -5.942 1.00 13.11 N ATOM 669 CA PRO A 47 10.780 -19.457 -7.091 1.00 41.54 C ATOM 670 C PRO A 47 9.841 -18.236 -7.180 1.00 44.22 C ATOM 671 O PRO A 47 8.903 -18.202 -7.981 1.00 42.44 O ATOM 672 CB PRO A 47 10.622 -20.387 -8.306 1.00 54.02 C ATOM 673 CG PRO A 47 9.716 -21.480 -7.842 1.00 50.44 C ATOM 674 CD PRO A 47 9.972 -21.648 -6.366 1.00 52.32 C ATOM 0 HA PRO A 47 11.776 -19.020 -7.019 1.00 41.54 H new ATOM 0 HB2 PRO A 47 10.196 -19.856 -9.157 1.00 54.02 H new ATOM 0 HB3 PRO A 47 11.585 -20.783 -8.628 1.00 54.02 H new ATOM 0 HG2 PRO A 47 8.673 -21.225 -8.029 1.00 50.44 H new ATOM 0 HG3 PRO A 47 9.919 -22.407 -8.379 1.00 50.44 H new ATOM 0 HD2 PRO A 47 9.062 -21.919 -5.831 1.00 52.32 H new ATOM 0 HD3 PRO A 47 10.702 -22.435 -6.174 1.00 52.32 H new ATOM 682 N VAL A 48 10.096 -17.243 -6.329 1.00 71.23 N ATOM 683 CA VAL A 48 9.305 -16.009 -6.293 1.00 0.21 C ATOM 684 C VAL A 48 10.199 -14.773 -6.500 1.00 52.53 C ATOM 685 O VAL A 48 11.379 -14.790 -6.140 1.00 2.11 O ATOM 686 CB VAL A 48 8.532 -15.871 -4.952 1.00 51.03 C ATOM 687 CG1 VAL A 48 7.486 -16.974 -4.810 1.00 22.11 C ATOM 688 CG2 VAL A 48 9.496 -15.882 -3.764 1.00 13.51 C ATOM 0 H VAL A 48 10.854 -17.269 -5.646 1.00 71.23 H new ATOM 0 HA VAL A 48 8.584 -16.067 -7.108 1.00 0.21 H new ATOM 0 HB VAL A 48 8.014 -14.912 -4.960 1.00 51.03 H new ATOM 0 HG11 VAL A 48 6.959 -16.856 -3.863 1.00 22.11 H new ATOM 0 HG12 VAL A 48 6.774 -16.908 -5.633 1.00 22.11 H new ATOM 0 HG13 VAL A 48 7.978 -17.947 -4.832 1.00 22.11 H new ATOM 0 HG21 VAL A 48 8.932 -15.784 -2.837 1.00 13.51 H new ATOM 0 HG22 VAL A 48 10.051 -16.820 -3.754 1.00 13.51 H new ATOM 0 HG23 VAL A 48 10.194 -15.049 -3.854 1.00 13.51 H new ATOM 698 N PRO A 49 9.653 -13.690 -7.088 1.00 75.05 N ATOM 699 CA PRO A 49 10.420 -12.457 -7.359 1.00 63.22 C ATOM 700 C PRO A 49 11.132 -11.883 -6.115 1.00 55.02 C ATOM 701 O PRO A 49 10.512 -11.689 -5.070 1.00 63.22 O ATOM 702 CB PRO A 49 9.345 -11.475 -7.851 1.00 25.13 C ATOM 703 CG PRO A 49 8.260 -12.338 -8.402 1.00 71.31 C ATOM 704 CD PRO A 49 8.250 -13.579 -7.550 1.00 43.44 C ATOM 0 HA PRO A 49 11.225 -12.644 -8.070 1.00 63.22 H new ATOM 0 HB2 PRO A 49 8.978 -10.851 -7.037 1.00 25.13 H new ATOM 0 HB3 PRO A 49 9.742 -10.804 -8.613 1.00 25.13 H new ATOM 0 HG2 PRO A 49 7.297 -11.829 -8.362 1.00 71.31 H new ATOM 0 HG3 PRO A 49 8.448 -12.583 -9.447 1.00 71.31 H new ATOM 0 HD2 PRO A 49 7.558 -13.486 -6.713 1.00 43.44 H new ATOM 0 HD3 PRO A 49 7.944 -14.456 -8.121 1.00 43.44 H new ATOM 712 N PRO A 50 12.442 -11.569 -6.213 1.00 44.01 N ATOM 713 CA PRO A 50 13.193 -10.966 -5.094 1.00 13.23 C ATOM 714 C PRO A 50 12.753 -9.519 -4.801 1.00 23.12 C ATOM 715 O PRO A 50 13.226 -8.888 -3.852 1.00 61.31 O ATOM 716 CB PRO A 50 14.649 -11.007 -5.584 1.00 42.54 C ATOM 717 CG PRO A 50 14.547 -11.010 -7.072 1.00 63.41 C ATOM 718 CD PRO A 50 13.297 -11.784 -7.401 1.00 42.11 C ATOM 0 HA PRO A 50 13.031 -11.499 -4.157 1.00 13.23 H new ATOM 0 HB2 PRO A 50 15.211 -10.144 -5.227 1.00 42.54 H new ATOM 0 HB3 PRO A 50 15.164 -11.896 -5.220 1.00 42.54 H new ATOM 0 HG2 PRO A 50 14.490 -9.993 -7.461 1.00 63.41 H new ATOM 0 HG3 PRO A 50 15.424 -11.475 -7.522 1.00 63.41 H new ATOM 0 HD2 PRO A 50 12.823 -11.415 -8.310 1.00 42.11 H new ATOM 0 HD3 PRO A 50 13.508 -12.842 -7.559 1.00 42.11 H new ATOM 726 N ALA A 51 11.849 -8.997 -5.629 1.00 60.24 N ATOM 727 CA ALA A 51 11.314 -7.643 -5.454 1.00 42.31 C ATOM 728 C ALA A 51 10.077 -7.622 -4.538 1.00 32.53 C ATOM 729 O ALA A 51 9.559 -6.548 -4.218 1.00 20.32 O ATOM 730 CB ALA A 51 10.976 -7.039 -6.812 1.00 11.45 C ATOM 0 H ALA A 51 11.468 -9.494 -6.434 1.00 60.24 H new ATOM 0 HA ALA A 51 12.085 -7.044 -4.969 1.00 42.31 H new ATOM 0 HB1 ALA A 51 10.579 -6.033 -6.674 1.00 11.45 H new ATOM 0 HB2 ALA A 51 11.877 -6.993 -7.424 1.00 11.45 H new ATOM 0 HB3 ALA A 51 10.230 -7.658 -7.310 1.00 11.45 H new ATOM 736 N GLN A 52 9.613 -8.803 -4.110 1.00 0.31 N ATOM 737 CA GLN A 52 8.423 -8.910 -3.251 1.00 74.50 C ATOM 738 C GLN A 52 8.516 -7.999 -2.018 1.00 35.30 C ATOM 739 O GLN A 52 9.562 -7.897 -1.374 1.00 1.21 O ATOM 740 CB GLN A 52 8.199 -10.364 -2.805 1.00 73.25 C ATOM 741 CG GLN A 52 7.730 -11.294 -3.919 1.00 72.32 C ATOM 742 CD GLN A 52 6.408 -10.857 -4.531 1.00 31.12 C ATOM 743 OE1 GLN A 52 6.375 -10.106 -5.503 1.00 44.23 O ATOM 744 NE2 GLN A 52 5.311 -11.322 -3.970 1.00 25.20 N ATOM 0 H GLN A 52 10.042 -9.698 -4.343 1.00 0.31 H new ATOM 0 HA GLN A 52 7.573 -8.581 -3.849 1.00 74.50 H new ATOM 0 HB2 GLN A 52 9.129 -10.752 -2.390 1.00 73.25 H new ATOM 0 HB3 GLN A 52 7.462 -10.377 -2.002 1.00 73.25 H new ATOM 0 HG2 GLN A 52 8.491 -11.333 -4.698 1.00 72.32 H new ATOM 0 HG3 GLN A 52 7.626 -12.304 -3.524 1.00 72.32 H new ATOM 0 HE21 GLN A 52 5.375 -11.944 -3.164 1.00 25.20 H new ATOM 0 HE22 GLN A 52 4.398 -11.060 -4.342 1.00 25.20 H new ATOM 753 N HIS A 53 7.406 -7.349 -1.693 1.00 41.24 N ATOM 754 CA HIS A 53 7.354 -6.395 -0.584 1.00 21.22 C ATOM 755 C HIS A 53 6.974 -7.092 0.737 1.00 33.35 C ATOM 756 O HIS A 53 6.407 -8.182 0.733 1.00 33.34 O ATOM 757 CB HIS A 53 6.338 -5.290 -0.910 1.00 70.44 C ATOM 758 CG HIS A 53 6.749 -4.413 -2.055 1.00 61.53 C ATOM 759 ND1 HIS A 53 6.793 -4.848 -3.360 1.00 52.44 N ATOM 760 CD2 HIS A 53 7.125 -3.110 -2.087 1.00 15.22 C ATOM 761 CE1 HIS A 53 7.183 -3.862 -4.137 1.00 0.14 C ATOM 762 NE2 HIS A 53 7.389 -2.794 -3.396 1.00 4.44 N ATOM 0 H HIS A 53 6.520 -7.464 -2.185 1.00 41.24 H new ATOM 0 HA HIS A 53 8.344 -5.958 -0.456 1.00 21.22 H new ATOM 0 HB2 HIS A 53 5.377 -5.749 -1.142 1.00 70.44 H new ATOM 0 HB3 HIS A 53 6.190 -4.671 -0.025 1.00 70.44 H new ATOM 0 HD2 HIS A 53 7.202 -2.445 -1.240 1.00 15.22 H new ATOM 0 HE1 HIS A 53 7.313 -3.919 -5.208 1.00 0.14 H new ATOM 0 HE2 HIS A 53 7.694 -1.883 -3.738 1.00 4.44 H new ATOM 771 N PRO A 54 7.276 -6.454 1.888 1.00 23.41 N ATOM 772 CA PRO A 54 6.941 -6.988 3.226 1.00 43.52 C ATOM 773 C PRO A 54 5.448 -7.319 3.387 1.00 72.50 C ATOM 774 O PRO A 54 5.073 -8.167 4.201 1.00 10.53 O ATOM 775 CB PRO A 54 7.351 -5.857 4.190 1.00 34.15 C ATOM 776 CG PRO A 54 7.517 -4.647 3.327 1.00 12.51 C ATOM 777 CD PRO A 54 7.970 -5.160 1.992 1.00 34.42 C ATOM 0 HA PRO A 54 7.454 -7.931 3.413 1.00 43.52 H new ATOM 0 HB2 PRO A 54 6.590 -5.695 4.953 1.00 34.15 H new ATOM 0 HB3 PRO A 54 8.278 -6.100 4.710 1.00 34.15 H new ATOM 0 HG2 PRO A 54 6.580 -4.098 3.238 1.00 12.51 H new ATOM 0 HG3 PRO A 54 8.249 -3.961 3.752 1.00 12.51 H new ATOM 0 HD2 PRO A 54 7.691 -4.485 1.183 1.00 34.42 H new ATOM 0 HD3 PRO A 54 9.053 -5.277 1.950 1.00 34.42 H new ATOM 785 N ASN A 55 4.608 -6.634 2.608 1.00 22.50 N ATOM 786 CA ASN A 55 3.150 -6.690 2.770 1.00 32.33 C ATOM 787 C ASN A 55 2.719 -6.352 4.209 1.00 25.10 C ATOM 788 O ASN A 55 2.141 -7.182 4.913 1.00 10.21 O ATOM 789 CB ASN A 55 2.594 -8.061 2.341 1.00 0.42 C ATOM 790 CG ASN A 55 2.463 -8.185 0.832 1.00 53.21 C ATOM 791 OD1 ASN A 55 3.389 -8.596 0.142 1.00 55.31 O ATOM 792 ND2 ASN A 55 1.304 -7.837 0.304 1.00 41.23 N ATOM 0 H ASN A 55 4.916 -6.026 1.849 1.00 22.50 H new ATOM 0 HA ASN A 55 2.726 -5.930 2.114 1.00 32.33 H new ATOM 0 HB2 ASN A 55 3.250 -8.849 2.712 1.00 0.42 H new ATOM 0 HB3 ASN A 55 1.618 -8.215 2.802 1.00 0.42 H new ATOM 0 HD21 ASN A 55 1.161 -7.907 -0.704 1.00 41.23 H new ATOM 0 HD22 ASN A 55 0.552 -7.498 0.904 1.00 41.23 H new ATOM 799 N PRO A 56 3.018 -5.116 4.668 1.00 71.34 N ATOM 800 CA PRO A 56 2.557 -4.625 5.976 1.00 20.11 C ATOM 801 C PRO A 56 1.032 -4.438 6.002 1.00 35.01 C ATOM 802 O PRO A 56 0.419 -4.345 7.065 1.00 14.04 O ATOM 803 CB PRO A 56 3.284 -3.282 6.137 1.00 63.02 C ATOM 804 CG PRO A 56 3.576 -2.843 4.741 1.00 23.10 C ATOM 805 CD PRO A 56 3.817 -4.101 3.951 1.00 23.03 C ATOM 0 HA PRO A 56 2.774 -5.323 6.785 1.00 20.11 H new ATOM 0 HB2 PRO A 56 2.662 -2.555 6.660 1.00 63.02 H new ATOM 0 HB3 PRO A 56 4.200 -3.394 6.717 1.00 63.02 H new ATOM 0 HG2 PRO A 56 2.741 -2.277 4.328 1.00 23.10 H new ATOM 0 HG3 PRO A 56 4.449 -2.191 4.712 1.00 23.10 H new ATOM 0 HD2 PRO A 56 3.493 -3.993 2.916 1.00 23.03 H new ATOM 0 HD3 PRO A 56 4.874 -4.365 3.929 1.00 23.03 H new ATOM 813 N CYS A 57 0.434 -4.383 4.809 1.00 44.33 N ATOM 814 CA CYS A 57 -1.019 -4.246 4.663 1.00 21.44 C ATOM 815 C CYS A 57 -1.677 -5.633 4.684 1.00 61.33 C ATOM 816 O CYS A 57 -1.164 -6.565 4.062 1.00 33.43 O ATOM 817 CB CYS A 57 -1.355 -3.545 3.335 1.00 32.01 C ATOM 818 SG CYS A 57 -0.250 -2.151 2.923 1.00 24.41 S ATOM 0 H CYS A 57 0.938 -4.432 3.923 1.00 44.33 H new ATOM 0 HA CYS A 57 -1.399 -3.648 5.491 1.00 21.44 H new ATOM 0 HB2 CYS A 57 -1.312 -4.278 2.529 1.00 32.01 H new ATOM 0 HB3 CYS A 57 -2.381 -3.180 3.380 1.00 32.01 H new ATOM 823 N PRO A 58 -2.810 -5.788 5.405 1.00 42.44 N ATOM 824 CA PRO A 58 -3.500 -7.090 5.560 1.00 31.43 C ATOM 825 C PRO A 58 -3.604 -7.908 4.256 1.00 22.23 C ATOM 826 O PRO A 58 -3.882 -7.352 3.187 1.00 11.02 O ATOM 827 CB PRO A 58 -4.891 -6.675 6.041 1.00 22.34 C ATOM 828 CG PRO A 58 -4.650 -5.429 6.825 1.00 61.41 C ATOM 829 CD PRO A 58 -3.517 -4.711 6.132 1.00 70.01 C ATOM 0 HA PRO A 58 -2.956 -7.750 6.236 1.00 31.43 H new ATOM 0 HB2 PRO A 58 -5.565 -6.495 5.203 1.00 22.34 H new ATOM 0 HB3 PRO A 58 -5.348 -7.451 6.656 1.00 22.34 H new ATOM 0 HG2 PRO A 58 -5.545 -4.808 6.854 1.00 61.41 H new ATOM 0 HG3 PRO A 58 -4.390 -5.662 7.857 1.00 61.41 H new ATOM 0 HD2 PRO A 58 -3.886 -3.944 5.451 1.00 70.01 H new ATOM 0 HD3 PRO A 58 -2.862 -4.214 6.847 1.00 70.01 H new ATOM 837 N PRO A 59 -3.385 -9.245 4.336 1.00 34.50 N ATOM 838 CA PRO A 59 -3.450 -10.149 3.171 1.00 74.25 C ATOM 839 C PRO A 59 -4.670 -9.889 2.270 1.00 35.14 C ATOM 840 O PRO A 59 -5.803 -9.766 2.749 1.00 13.03 O ATOM 841 CB PRO A 59 -3.531 -11.535 3.820 1.00 23.12 C ATOM 842 CG PRO A 59 -2.786 -11.388 5.101 1.00 31.23 C ATOM 843 CD PRO A 59 -3.053 -9.981 5.577 1.00 34.54 C ATOM 0 HA PRO A 59 -2.598 -10.018 2.504 1.00 74.25 H new ATOM 0 HB2 PRO A 59 -4.565 -11.833 3.994 1.00 23.12 H new ATOM 0 HB3 PRO A 59 -3.082 -12.298 3.184 1.00 23.12 H new ATOM 0 HG2 PRO A 59 -3.124 -12.119 5.835 1.00 31.23 H new ATOM 0 HG3 PRO A 59 -1.719 -11.554 4.953 1.00 31.23 H new ATOM 0 HD2 PRO A 59 -3.875 -9.950 6.292 1.00 34.54 H new ATOM 0 HD3 PRO A 59 -2.182 -9.555 6.074 1.00 34.54 H new ATOM 851 N GLY A 60 -4.432 -9.828 0.963 1.00 21.22 N ATOM 852 CA GLY A 60 -5.454 -9.377 0.025 1.00 23.55 C ATOM 853 C GLY A 60 -5.146 -7.983 -0.515 1.00 13.12 C ATOM 854 O GLY A 60 -5.395 -7.686 -1.685 1.00 22.23 O ATOM 0 H GLY A 60 -3.544 -10.084 0.531 1.00 21.22 H new ATOM 0 HA2 GLY A 60 -5.524 -10.081 -0.804 1.00 23.55 H new ATOM 0 HA3 GLY A 60 -6.425 -9.370 0.520 1.00 23.55 H new ATOM 858 N TYR A 61 -4.604 -7.125 0.351 1.00 5.22 N ATOM 859 CA TYR A 61 -4.144 -5.790 -0.052 1.00 4.14 C ATOM 860 C TYR A 61 -2.626 -5.776 -0.287 1.00 43.13 C ATOM 861 O TYR A 61 -1.895 -6.637 0.211 1.00 12.12 O ATOM 862 CB TYR A 61 -4.526 -4.745 1.008 1.00 1.43 C ATOM 863 CG TYR A 61 -6.019 -4.482 1.086 1.00 43.51 C ATOM 864 CD1 TYR A 61 -6.850 -5.268 1.880 1.00 34.43 C ATOM 865 CD2 TYR A 61 -6.601 -3.453 0.352 1.00 43.34 C ATOM 866 CE1 TYR A 61 -8.212 -5.034 1.938 1.00 53.42 C ATOM 867 CE2 TYR A 61 -7.961 -3.216 0.405 1.00 5.42 C ATOM 868 CZ TYR A 61 -8.760 -4.008 1.198 1.00 31.02 C ATOM 869 OH TYR A 61 -10.117 -3.777 1.247 1.00 51.01 O ATOM 0 H TYR A 61 -4.471 -7.330 1.341 1.00 5.22 H new ATOM 0 HA TYR A 61 -4.637 -5.536 -0.990 1.00 4.14 H new ATOM 0 HB2 TYR A 61 -4.173 -5.081 1.983 1.00 1.43 H new ATOM 0 HB3 TYR A 61 -4.011 -3.810 0.788 1.00 1.43 H new ATOM 0 HD1 TYR A 61 -6.424 -6.073 2.460 1.00 34.43 H new ATOM 0 HD2 TYR A 61 -5.978 -2.828 -0.271 1.00 43.34 H new ATOM 0 HE1 TYR A 61 -8.843 -5.652 2.560 1.00 53.42 H new ATOM 0 HE2 TYR A 61 -8.395 -2.413 -0.173 1.00 5.42 H new ATOM 0 HH TYR A 61 -10.341 -3.018 0.669 1.00 51.01 H new ATOM 879 N GLU A 62 -2.158 -4.787 -1.039 1.00 5.33 N ATOM 880 CA GLU A 62 -0.750 -4.705 -1.441 1.00 50.43 C ATOM 881 C GLU A 62 -0.227 -3.258 -1.374 1.00 12.35 C ATOM 882 O GLU A 62 -0.982 -2.304 -1.589 1.00 11.42 O ATOM 883 CB GLU A 62 -0.600 -5.261 -2.865 1.00 4.43 C ATOM 884 CG GLU A 62 -1.487 -4.557 -3.890 1.00 32.42 C ATOM 885 CD GLU A 62 -1.523 -5.263 -5.236 1.00 43.50 C ATOM 886 OE1 GLU A 62 -2.174 -6.326 -5.335 1.00 70.50 O ATOM 887 OE2 GLU A 62 -0.914 -4.757 -6.203 1.00 23.32 O ATOM 0 H GLU A 62 -2.735 -4.022 -1.388 1.00 5.33 H new ATOM 0 HA GLU A 62 -0.155 -5.299 -0.747 1.00 50.43 H new ATOM 0 HB2 GLU A 62 0.441 -5.170 -3.174 1.00 4.43 H new ATOM 0 HB3 GLU A 62 -0.839 -6.324 -2.859 1.00 4.43 H new ATOM 0 HG2 GLU A 62 -2.501 -4.487 -3.496 1.00 32.42 H new ATOM 0 HG3 GLU A 62 -1.129 -3.537 -4.031 1.00 32.42 H new ATOM 894 N PRO A 63 1.073 -3.074 -1.051 1.00 23.31 N ATOM 895 CA PRO A 63 1.717 -1.748 -1.048 1.00 0.22 C ATOM 896 C PRO A 63 2.007 -1.243 -2.472 1.00 34.04 C ATOM 897 O PRO A 63 2.653 -1.933 -3.264 1.00 52.22 O ATOM 898 CB PRO A 63 3.035 -1.979 -0.273 1.00 61.54 C ATOM 899 CG PRO A 63 2.964 -3.384 0.250 1.00 44.21 C ATOM 900 CD PRO A 63 2.016 -4.125 -0.653 1.00 74.23 C ATOM 0 HA PRO A 63 1.079 -0.987 -0.598 1.00 0.22 H new ATOM 0 HB2 PRO A 63 3.899 -1.848 -0.924 1.00 61.54 H new ATOM 0 HB3 PRO A 63 3.139 -1.263 0.543 1.00 61.54 H new ATOM 0 HG2 PRO A 63 3.949 -3.850 0.246 1.00 44.21 H new ATOM 0 HG3 PRO A 63 2.609 -3.397 1.281 1.00 44.21 H new ATOM 0 HD2 PRO A 63 2.528 -4.558 -1.512 1.00 74.23 H new ATOM 0 HD3 PRO A 63 1.517 -4.943 -0.134 1.00 74.23 H new ATOM 908 N ASP A 64 1.539 -0.037 -2.789 1.00 53.13 N ATOM 909 CA ASP A 64 1.678 0.511 -4.148 1.00 51.15 C ATOM 910 C ASP A 64 2.888 1.459 -4.262 1.00 32.34 C ATOM 911 O ASP A 64 2.964 2.474 -3.568 1.00 52.24 O ATOM 912 CB ASP A 64 0.387 1.239 -4.546 1.00 10.41 C ATOM 913 CG ASP A 64 0.419 1.773 -5.973 1.00 0.30 C ATOM 914 OD1 ASP A 64 0.599 0.968 -6.911 1.00 41.12 O ATOM 915 OD2 ASP A 64 0.236 2.993 -6.166 1.00 22.21 O ATOM 0 H ASP A 64 1.062 0.580 -2.132 1.00 53.13 H new ATOM 0 HA ASP A 64 1.853 -0.320 -4.832 1.00 51.15 H new ATOM 0 HB2 ASP A 64 -0.456 0.557 -4.438 1.00 10.41 H new ATOM 0 HB3 ASP A 64 0.217 2.067 -3.858 1.00 10.41 H new ATOM 920 N ASP A 65 3.832 1.114 -5.140 1.00 51.20 N ATOM 921 CA ASP A 65 5.020 1.941 -5.374 1.00 3.43 C ATOM 922 C ASP A 65 4.718 3.077 -6.371 1.00 51.32 C ATOM 923 O ASP A 65 4.475 2.831 -7.559 1.00 12.54 O ATOM 924 CB ASP A 65 6.165 1.075 -5.915 1.00 21.24 C ATOM 925 CG ASP A 65 6.488 -0.104 -5.017 1.00 30.14 C ATOM 926 OD1 ASP A 65 7.048 0.103 -3.919 1.00 64.15 O ATOM 927 OD2 ASP A 65 6.186 -1.252 -5.407 1.00 55.45 O ATOM 0 H ASP A 65 3.797 0.264 -5.703 1.00 51.20 H new ATOM 0 HA ASP A 65 5.314 2.384 -4.423 1.00 3.43 H new ATOM 0 HB2 ASP A 65 5.899 0.708 -6.906 1.00 21.24 H new ATOM 0 HB3 ASP A 65 7.056 1.691 -6.032 1.00 21.24 H new ATOM 932 N GLN A 66 4.729 4.317 -5.887 1.00 70.04 N ATOM 933 CA GLN A 66 4.490 5.484 -6.746 1.00 30.32 C ATOM 934 C GLN A 66 5.771 6.317 -6.934 1.00 14.14 C ATOM 935 O GLN A 66 6.319 6.868 -5.978 1.00 50.01 O ATOM 936 CB GLN A 66 3.360 6.361 -6.172 1.00 64.32 C ATOM 937 CG GLN A 66 3.570 6.797 -4.721 1.00 24.35 C ATOM 938 CD GLN A 66 2.528 7.799 -4.241 1.00 52.23 C ATOM 939 OE1 GLN A 66 2.161 7.823 -3.074 1.00 11.53 O ATOM 940 NE2 GLN A 66 2.067 8.659 -5.130 1.00 4.21 N ATOM 0 H GLN A 66 4.900 4.544 -4.907 1.00 70.04 H new ATOM 0 HA GLN A 66 4.183 5.114 -7.725 1.00 30.32 H new ATOM 0 HB2 GLN A 66 3.256 7.250 -6.794 1.00 64.32 H new ATOM 0 HB3 GLN A 66 2.421 5.812 -6.241 1.00 64.32 H new ATOM 0 HG2 GLN A 66 3.544 5.918 -4.077 1.00 24.35 H new ATOM 0 HG3 GLN A 66 4.562 7.237 -4.620 1.00 24.35 H new ATOM 0 HE21 GLN A 66 2.390 8.616 -6.096 1.00 4.21 H new ATOM 0 HE22 GLN A 66 1.387 9.366 -4.850 1.00 4.21 H new ATOM 949 N ASP A 67 6.246 6.393 -8.173 1.00 34.51 N ATOM 950 CA ASP A 67 7.420 7.201 -8.514 1.00 73.02 C ATOM 951 C ASP A 67 7.048 8.692 -8.644 1.00 44.20 C ATOM 952 O ASP A 67 7.142 9.282 -9.722 1.00 64.40 O ATOM 953 CB ASP A 67 8.031 6.681 -9.818 1.00 2.35 C ATOM 954 CG ASP A 67 8.528 5.252 -9.692 1.00 30.04 C ATOM 955 OD1 ASP A 67 7.692 4.320 -9.680 1.00 11.04 O ATOM 956 OD2 ASP A 67 9.757 5.049 -9.607 1.00 70.01 O ATOM 0 H ASP A 67 5.834 5.902 -8.966 1.00 34.51 H new ATOM 0 HA ASP A 67 8.153 7.115 -7.712 1.00 73.02 H new ATOM 0 HB2 ASP A 67 7.287 6.736 -10.612 1.00 2.35 H new ATOM 0 HB3 ASP A 67 8.859 7.327 -10.112 1.00 2.35 H new ATOM 961 N SER A 68 6.625 9.293 -7.533 1.00 74.02 N ATOM 962 CA SER A 68 6.132 10.680 -7.528 1.00 43.10 C ATOM 963 C SER A 68 7.253 11.701 -7.772 1.00 1.41 C ATOM 964 O SER A 68 8.045 11.997 -6.875 1.00 70.54 O ATOM 965 CB SER A 68 5.426 10.995 -6.197 1.00 21.31 C ATOM 966 OG SER A 68 4.287 10.164 -6.008 1.00 64.51 O ATOM 0 H SER A 68 6.612 8.843 -6.618 1.00 74.02 H new ATOM 0 HA SER A 68 5.422 10.765 -8.351 1.00 43.10 H new ATOM 0 HB2 SER A 68 6.123 10.854 -5.371 1.00 21.31 H new ATOM 0 HB3 SER A 68 5.122 12.042 -6.183 1.00 21.31 H new ATOM 0 HG SER A 68 3.617 10.643 -5.476 1.00 64.51 H new ATOM 972 N CYS A 69 7.314 12.236 -8.997 1.00 5.54 N ATOM 973 CA CYS A 69 8.267 13.308 -9.339 1.00 60.14 C ATOM 974 C CYS A 69 8.053 14.551 -8.459 1.00 0.14 C ATOM 975 O CYS A 69 9.010 15.210 -8.051 1.00 20.41 O ATOM 976 CB CYS A 69 8.123 13.722 -10.810 1.00 34.53 C ATOM 977 SG CYS A 69 8.265 12.351 -12.004 1.00 43.03 S ATOM 0 H CYS A 69 6.716 11.947 -9.771 1.00 5.54 H new ATOM 0 HA CYS A 69 9.266 12.909 -9.164 1.00 60.14 H new ATOM 0 HB2 CYS A 69 7.155 14.204 -10.945 1.00 34.53 H new ATOM 0 HB3 CYS A 69 8.885 14.467 -11.040 1.00 34.53 H new ATOM 982 N VAL A 70 6.788 14.873 -8.191 1.00 53.13 N ATOM 983 CA VAL A 70 6.442 16.017 -7.343 1.00 1.31 C ATOM 984 C VAL A 70 6.808 15.748 -5.870 1.00 45.15 C ATOM 985 O VAL A 70 6.138 14.987 -5.166 1.00 61.31 O ATOM 986 CB VAL A 70 4.935 16.379 -7.477 1.00 71.34 C ATOM 987 CG1 VAL A 70 4.036 15.169 -7.199 1.00 43.14 C ATOM 988 CG2 VAL A 70 4.572 17.551 -6.562 1.00 4.41 C ATOM 0 H VAL A 70 5.984 14.358 -8.549 1.00 53.13 H new ATOM 0 HA VAL A 70 7.027 16.870 -7.686 1.00 1.31 H new ATOM 0 HB VAL A 70 4.762 16.685 -8.509 1.00 71.34 H new ATOM 0 HG11 VAL A 70 2.991 15.461 -7.302 1.00 43.14 H new ATOM 0 HG12 VAL A 70 4.263 14.376 -7.911 1.00 43.14 H new ATOM 0 HG13 VAL A 70 4.214 14.809 -6.186 1.00 43.14 H new ATOM 0 HG21 VAL A 70 3.513 17.785 -6.674 1.00 4.41 H new ATOM 0 HG22 VAL A 70 4.777 17.281 -5.526 1.00 4.41 H new ATOM 0 HG23 VAL A 70 5.167 18.423 -6.834 1.00 4.41 H new ATOM 998 N ASP A 71 7.903 16.357 -5.426 1.00 15.12 N ATOM 999 CA ASP A 71 8.400 16.178 -4.057 1.00 73.01 C ATOM 1000 C ASP A 71 7.839 17.257 -3.104 1.00 32.53 C ATOM 1001 O ASP A 71 8.315 18.416 -3.152 1.00 36.91 O ATOM 1002 CB ASP A 71 9.937 16.194 -4.066 1.00 53.52 C ATOM 1003 CG ASP A 71 10.537 15.939 -2.693 1.00 70.15 C ATOM 1004 OD1 ASP A 71 10.359 14.822 -2.160 1.00 72.24 O ATOM 1005 OD2 ASP A 71 11.188 16.855 -2.139 1.00 11.21 O ATOM 1006 OXT ASP A 71 6.931 16.941 -2.301 1.00 36.91 O ATOM 0 H ASP A 71 8.470 16.985 -5.996 1.00 15.12 H new ATOM 0 HA ASP A 71 8.054 15.214 -3.683 1.00 73.01 H new ATOM 0 HB2 ASP A 71 10.300 15.438 -4.762 1.00 53.52 H new ATOM 0 HB3 ASP A 71 10.284 17.159 -4.435 1.00 53.52 H new TER 1011 ASP A 71