USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 hydrogens (18 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 NoAdj-H: A 12 DPN H : A 12 DPN N : A 11 THR C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 74:sc= 0.814 USER MOD Single : A 13 HIS : no HE2:sc= 0.222 K(o=0.22,f=-1.4) USER MOD Single : A 21 MET CE :methyl -167:sc= -1.09 (180deg=-1.53) USER MOD Single : A 26 GLN : amide:sc= -0.035 X(o=-0.035,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.213 K(o=-0.21,f=-2!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HE2:sc= -0.0623 K(o=-0.062,f=-4.9!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.24 K(o=-1.2,f=-0.48) USER MOD Single : A 36 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0562) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -21.054 21.296 -20.692 0.00 8.85 N ATOM 2 CA SER A 1 -21.803 20.181 -20.095 0.00 8.32 C ATOM 3 C SER A 1 -21.008 18.893 -20.210 0.00 7.05 C ATOM 4 O SER A 1 -20.535 18.394 -19.197 0.00 7.17 O ATOM 5 CB SER A 1 -23.192 20.057 -20.716 0.00 9.09 C ATOM 6 OG SER A 1 -23.791 21.335 -20.678 0.00 10.37 O ATOM 0 H1 SER A 1 -21.609 22.172 -20.607 0.00 8.85 H new ATOM 0 H2 SER A 1 -20.148 21.411 -20.195 0.00 8.85 H new ATOM 0 H3 SER A 1 -20.875 21.096 -21.697 0.00 8.85 H new ATOM 0 HA SER A 1 -21.950 20.385 -19.034 0.00 8.32 H new ATOM 0 HB2 SER A 1 -23.122 19.697 -21.742 0.00 9.09 H new ATOM 0 HB3 SER A 1 -23.795 19.335 -20.165 0.00 9.09 H new ATOM 0 HG SER A 1 -24.687 21.288 -21.073 0.00 10.37 H new ATOM 14 N GLU A 2 -20.829 18.377 -21.427 0.00 6.33 N ATOM 15 CA GLU A 2 -19.920 17.266 -21.661 0.00 5.41 C ATOM 16 C GLU A 2 -18.513 17.857 -21.792 0.00 4.60 C ATOM 17 O GLU A 2 -18.386 19.004 -22.226 0.00 4.98 O ATOM 18 CB GLU A 2 -20.348 16.543 -22.953 0.00 5.95 C ATOM 19 CG GLU A 2 -20.541 15.040 -22.745 0.00 6.50 C ATOM 20 CD GLU A 2 -19.234 14.358 -22.352 0.00 6.92 C ATOM 21 OE1 GLU A 2 -18.850 14.542 -21.176 0.00 7.25 O ATOM 22 OE2 GLU A 2 -18.640 13.700 -23.231 0.00 7.60 O ATOM 0 H GLU A 2 -21.305 18.715 -22.264 0.00 6.33 H new ATOM 0 HA GLU A 2 -19.937 16.541 -20.848 0.00 5.41 H new ATOM 0 HB2 GLU A 2 -21.278 16.979 -23.319 0.00 5.95 H new ATOM 0 HB3 GLU A 2 -19.595 16.706 -23.724 0.00 5.95 H new ATOM 0 HG2 GLU A 2 -21.288 14.872 -21.969 0.00 6.50 H new ATOM 0 HG3 GLU A 2 -20.926 14.591 -23.661 0.00 6.50 H new ATOM 29 N GLU A 3 -17.477 17.107 -21.412 0.00 4.02 N ATOM 30 CA GLU A 3 -16.080 17.523 -21.502 0.00 3.66 C ATOM 31 C GLU A 3 -15.197 16.269 -21.573 0.00 3.21 C ATOM 32 O GLU A 3 -15.665 15.174 -21.271 0.00 3.28 O ATOM 33 CB GLU A 3 -15.704 18.396 -20.287 0.00 4.35 C ATOM 34 CG GLU A 3 -15.544 19.866 -20.700 0.00 5.49 C ATOM 35 CD GLU A 3 -14.845 20.681 -19.614 0.00 6.62 C ATOM 36 OE1 GLU A 3 -13.613 20.511 -19.479 0.00 7.14 O ATOM 37 OE2 GLU A 3 -15.547 21.474 -18.946 0.00 7.43 O ATOM 0 H GLU A 3 -17.591 16.171 -21.024 0.00 4.02 H new ATOM 0 HA GLU A 3 -15.926 18.122 -22.400 0.00 3.66 H new ATOM 0 HB2 GLU A 3 -16.474 18.311 -19.520 0.00 4.35 H new ATOM 0 HB3 GLU A 3 -14.775 18.034 -19.847 0.00 4.35 H new ATOM 0 HG2 GLU A 3 -14.971 19.924 -21.625 0.00 5.49 H new ATOM 0 HG3 GLU A 3 -16.524 20.296 -20.904 0.00 5.49 H new ATOM 44 N PRO A 4 -13.918 16.386 -21.959 0.00 2.92 N ATOM 45 CA PRO A 4 -13.021 15.241 -21.985 0.00 2.61 C ATOM 46 C PRO A 4 -12.761 14.755 -20.554 0.00 2.26 C ATOM 47 O PRO A 4 -13.033 15.484 -19.600 0.00 2.33 O ATOM 48 CB PRO A 4 -11.753 15.746 -22.681 0.00 2.67 C ATOM 49 CG PRO A 4 -11.736 17.236 -22.346 0.00 2.83 C ATOM 50 CD PRO A 4 -13.216 17.611 -22.302 0.00 3.06 C ATOM 0 HA PRO A 4 -13.430 14.383 -22.518 0.00 2.61 H new ATOM 0 HB2 PRO A 4 -10.862 15.240 -22.309 0.00 2.67 H new ATOM 0 HB3 PRO A 4 -11.790 15.576 -23.757 0.00 2.67 H new ATOM 0 HG2 PRO A 4 -11.246 17.427 -21.391 0.00 2.83 H new ATOM 0 HG3 PRO A 4 -11.199 17.811 -23.101 0.00 2.83 H new ATOM 0 HD2 PRO A 4 -13.401 18.390 -21.562 0.00 3.06 H new ATOM 0 HD3 PRO A 4 -13.551 17.999 -23.264 0.00 3.06 H new ATOM 58 N PRO A 5 -12.234 13.534 -20.375 0.00 2.08 N ATOM 59 CA PRO A 5 -12.092 12.893 -19.072 0.00 1.89 C ATOM 60 C PRO A 5 -10.897 13.432 -18.289 0.00 1.44 C ATOM 61 O PRO A 5 -9.943 12.712 -17.997 0.00 1.31 O ATOM 62 CB PRO A 5 -11.975 11.398 -19.397 0.00 2.17 C ATOM 63 CG PRO A 5 -11.264 11.402 -20.750 0.00 2.31 C ATOM 64 CD PRO A 5 -11.905 12.601 -21.442 0.00 2.33 C ATOM 0 HA PRO A 5 -12.938 13.095 -18.415 0.00 1.89 H new ATOM 0 HB2 PRO A 5 -11.402 10.863 -18.640 0.00 2.17 H new ATOM 0 HB3 PRO A 5 -12.952 10.919 -19.455 0.00 2.17 H new ATOM 0 HG2 PRO A 5 -10.186 11.521 -20.644 0.00 2.31 H new ATOM 0 HG3 PRO A 5 -11.430 10.476 -21.301 0.00 2.31 H new ATOM 0 HD2 PRO A 5 -11.221 13.052 -22.161 0.00 2.33 H new ATOM 0 HD3 PRO A 5 -12.797 12.305 -21.994 0.00 2.33 H new ATOM 72 N ILE A 6 -10.963 14.702 -17.894 1.00 1.38 N ATOM 73 CA ILE A 6 -9.820 15.416 -17.367 1.00 1.22 C ATOM 74 C ILE A 6 -9.416 14.830 -16.030 1.00 1.06 C ATOM 75 O ILE A 6 -8.250 14.541 -15.782 1.00 0.94 O ATOM 76 CB ILE A 6 -10.120 16.933 -17.389 1.00 1.51 C ATOM 77 CG1 ILE A 6 -8.856 17.792 -17.571 1.00 1.68 C ATOM 78 CG2 ILE A 6 -10.986 17.418 -16.218 1.00 1.74 C ATOM 79 CD1 ILE A 6 -7.997 17.970 -16.317 1.00 1.77 C ATOM 0 H ILE A 6 -11.816 15.259 -17.934 1.00 1.38 H new ATOM 0 HA ILE A 6 -8.934 15.292 -17.990 1.00 1.22 H new ATOM 0 HB ILE A 6 -10.730 17.078 -18.280 1.00 1.51 H new ATOM 0 HG12 ILE A 6 -8.241 17.343 -18.351 1.00 1.68 H new ATOM 0 HG13 ILE A 6 -9.155 18.777 -17.929 1.00 1.68 H new ATOM 0 HG21 ILE A 6 -11.150 18.492 -16.307 1.00 1.74 H new ATOM 0 HG22 ILE A 6 -11.946 16.901 -16.237 1.00 1.74 H new ATOM 0 HG23 ILE A 6 -10.478 17.206 -15.277 1.00 1.74 H new ATOM 0 HD11 ILE A 6 -7.132 18.590 -16.553 1.00 1.77 H new ATOM 0 HD12 ILE A 6 -8.587 18.452 -15.537 1.00 1.77 H new ATOM 0 HD13 ILE A 6 -7.659 16.995 -15.966 1.00 1.77 H new ATOM 91 N SER A 7 -10.404 14.569 -15.187 1.00 1.29 N ATOM 92 CA SER A 7 -10.204 13.993 -13.891 1.00 1.42 C ATOM 93 C SER A 7 -9.631 12.598 -13.952 1.00 1.23 C ATOM 94 O SER A 7 -8.927 12.170 -13.042 1.00 1.52 O ATOM 95 CB SER A 7 -11.545 14.013 -13.173 1.00 1.83 C ATOM 96 OG SER A 7 -12.010 15.342 -13.076 1.00 2.08 O ATOM 0 H SER A 7 -11.383 14.760 -15.401 1.00 1.29 H new ATOM 0 HA SER A 7 -9.465 14.580 -13.346 1.00 1.42 H new ATOM 0 HB2 SER A 7 -12.268 13.403 -13.714 1.00 1.83 H new ATOM 0 HB3 SER A 7 -11.443 13.579 -12.178 1.00 1.83 H new ATOM 0 HG SER A 7 -12.875 15.353 -12.615 1.00 2.08 H new ATOM 102 N LEU A 8 -9.946 11.882 -15.018 1.00 1.05 N ATOM 103 CA LEU A 8 -9.507 10.515 -15.168 1.00 1.06 C ATOM 104 C LEU A 8 -8.038 10.516 -15.583 1.00 0.79 C ATOM 105 O LEU A 8 -7.233 9.757 -15.051 1.00 0.80 O ATOM 106 CB LEU A 8 -10.422 9.802 -16.176 1.00 1.46 C ATOM 107 CG LEU A 8 -10.866 8.393 -15.760 1.00 2.11 C ATOM 108 CD1 LEU A 8 -9.700 7.411 -15.732 1.00 1.51 C ATOM 109 CD2 LEU A 8 -11.575 8.384 -14.402 1.00 4.19 C ATOM 0 H LEU A 8 -10.508 12.232 -15.794 1.00 1.05 H new ATOM 0 HA LEU A 8 -9.579 9.964 -14.230 1.00 1.06 H new ATOM 0 HB2 LEU A 8 -11.309 10.415 -16.336 1.00 1.46 H new ATOM 0 HB3 LEU A 8 -9.903 9.736 -17.132 1.00 1.46 H new ATOM 0 HG LEU A 8 -11.576 8.071 -16.521 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.060 6.427 -15.432 1.00 1.51 H new ATOM 0 HD12 LEU A 8 -9.254 7.348 -16.724 1.00 1.51 H new ATOM 0 HD13 LEU A 8 -8.951 7.756 -15.019 1.00 1.51 H new ATOM 0 HD21 LEU A 8 -11.870 7.365 -14.152 1.00 4.19 H new ATOM 0 HD22 LEU A 8 -10.899 8.764 -13.636 1.00 4.19 H new ATOM 0 HD23 LEU A 8 -12.461 9.016 -14.450 1.00 4.19 H new ATOM 121 N ASP A 9 -7.669 11.416 -16.493 1.00 0.76 N ATOM 122 CA ASP A 9 -6.284 11.533 -16.926 1.00 0.86 C ATOM 123 C ASP A 9 -5.408 11.939 -15.736 1.00 0.66 C ATOM 124 O ASP A 9 -4.371 11.334 -15.467 1.00 0.83 O ATOM 125 CB ASP A 9 -6.184 12.529 -18.086 1.00 1.09 C ATOM 126 CG ASP A 9 -4.981 12.203 -18.965 1.00 1.77 C ATOM 127 OD1 ASP A 9 -4.934 11.048 -19.444 1.00 3.03 O ATOM 128 OD2 ASP A 9 -4.144 13.109 -19.162 1.00 2.50 O ATOM 0 H ASP A 9 -8.310 12.071 -16.941 1.00 0.76 H new ATOM 0 HA ASP A 9 -5.922 10.572 -17.291 1.00 0.86 H new ATOM 0 HB2 ASP A 9 -7.097 12.497 -18.681 1.00 1.09 H new ATOM 0 HB3 ASP A 9 -6.093 13.543 -17.696 1.00 1.09 H new ATOM 133 N LEU A 10 -5.874 12.922 -14.959 1.00 0.48 N ATOM 134 CA LEU A 10 -5.217 13.368 -13.734 1.00 0.63 C ATOM 135 C LEU A 10 -5.143 12.238 -12.711 1.00 0.64 C ATOM 136 O LEU A 10 -4.140 12.120 -12.007 1.00 0.97 O ATOM 137 CB LEU A 10 -5.928 14.596 -13.151 1.00 0.73 C ATOM 138 CG LEU A 10 -5.262 15.932 -13.520 1.00 1.54 C ATOM 139 CD1 LEU A 10 -3.968 16.137 -12.725 1.00 2.69 C ATOM 140 CD2 LEU A 10 -4.966 16.050 -15.018 1.00 3.50 C ATOM 0 H LEU A 10 -6.730 13.435 -15.169 1.00 0.48 H new ATOM 0 HA LEU A 10 -4.196 13.658 -13.983 1.00 0.63 H new ATOM 0 HB2 LEU A 10 -6.960 14.607 -13.501 1.00 0.73 H new ATOM 0 HB3 LEU A 10 -5.960 14.504 -12.065 1.00 0.73 H new ATOM 0 HG LEU A 10 -5.978 16.712 -13.260 1.00 1.54 H new ATOM 0 HD11 LEU A 10 -3.516 17.089 -13.004 1.00 2.69 H new ATOM 0 HD12 LEU A 10 -4.193 16.141 -11.658 1.00 2.69 H new ATOM 0 HD13 LEU A 10 -3.273 15.327 -12.946 1.00 2.69 H new ATOM 0 HD21 LEU A 10 -4.496 17.012 -15.221 1.00 3.50 H new ATOM 0 HD22 LEU A 10 -4.294 15.247 -15.320 1.00 3.50 H new ATOM 0 HD23 LEU A 10 -5.897 15.975 -15.580 1.00 3.50 H new ATOM 152 N THR A 11 -6.169 11.387 -12.627 1.00 0.40 N ATOM 153 CA THR A 11 -6.113 10.205 -11.776 1.00 0.47 C ATOM 154 C THR A 11 -4.879 9.368 -12.120 1.00 0.47 C ATOM 155 O THR A 11 -4.258 8.817 -11.220 1.00 0.53 O ATOM 156 CB THR A 11 -7.428 9.414 -11.828 1.00 0.53 C ATOM 157 OG1 THR A 11 -8.410 10.131 -11.115 1.00 0.63 O ATOM 158 CG2 THR A 11 -7.325 8.024 -11.198 1.00 0.74 C ATOM 0 H THR A 11 -7.045 11.498 -13.138 1.00 0.40 H new ATOM 0 HA THR A 11 -6.004 10.515 -10.737 1.00 0.47 H new ATOM 0 HB THR A 11 -7.679 9.287 -12.881 1.00 0.53 H new ATOM 0 HG1 THR A 11 -8.698 10.905 -11.643 1.00 0.63 H new ATOM 0 HG21 THR A 11 -8.289 7.520 -11.269 1.00 0.74 H new ATOM 0 HG22 THR A 11 -6.571 7.440 -11.726 1.00 0.74 H new ATOM 0 HG23 THR A 11 -7.042 8.120 -10.150 1.00 0.74 H new HETATM 166 N DPN A 12 -4.477 9.315 -13.391 1.00 0.44 N HETATM 167 CA DPN A 12 -3.210 8.738 -13.834 1.00 0.49 C HETATM 168 C DPN A 12 -2.033 9.155 -12.940 1.00 0.46 C HETATM 169 O DPN A 12 -1.243 8.321 -12.492 1.00 0.54 O HETATM 170 CB DPN A 12 -3.328 7.211 -13.919 1.00 0.65 C HETATM 171 CG DPN A 12 -4.622 6.678 -14.499 1.00 0.53 C HETATM 172 CD1 DPN A 12 -5.151 7.218 -15.685 1.00 1.77 C HETATM 173 CD2 DPN A 12 -5.302 5.637 -13.838 1.00 1.76 C HETATM 174 CE1 DPN A 12 -6.347 6.706 -16.215 1.00 1.92 C HETATM 175 CE2 DPN A 12 -6.497 5.126 -14.368 1.00 2.03 C HETATM 176 CZ DPN A 12 -7.013 5.653 -15.564 1.00 1.37 C HETATM 0 HZ DPN A 12 -7.931 5.245 -15.987 1.00 1.37 H new HETATM 0 HE2 DPN A 12 -7.023 4.322 -13.853 1.00 2.03 H new HETATM 0 HE1 DPN A 12 -6.759 7.126 -17.133 1.00 1.92 H new HETATM 0 HD2 DPN A 12 -4.899 5.227 -12.912 1.00 1.76 H new HETATM 0 HD1 DPN A 12 -4.634 8.033 -16.192 1.00 1.77 H new HETATM 0 HB3 DPN A 12 -2.501 6.835 -14.521 1.00 0.65 H new HETATM 0 HB2 DPN A 12 -3.205 6.800 -12.917 1.00 0.65 H new HETATM 0 HA DPN A 12 -2.997 9.132 -14.828 1.00 0.49 H new HETATM 0 H2 DPN A 12 -5.336 9.113 -13.903 1.00 0.44 H new ATOM 186 N HIS A 13 -1.892 10.453 -12.671 1.00 0.38 N ATOM 187 CA HIS A 13 -0.821 10.930 -11.808 1.00 0.37 C ATOM 188 C HIS A 13 -1.093 10.552 -10.350 1.00 0.32 C ATOM 189 O HIS A 13 -0.180 10.164 -9.621 1.00 0.34 O ATOM 190 CB HIS A 13 -0.636 12.443 -11.976 1.00 0.42 C ATOM 191 CG HIS A 13 0.734 12.911 -11.553 1.00 0.81 C ATOM 192 ND1 HIS A 13 1.442 12.479 -10.450 1.00 2.33 N ATOM 193 CD2 HIS A 13 1.525 13.799 -12.233 1.00 1.81 C ATOM 194 CE1 HIS A 13 2.633 13.105 -10.469 1.00 2.22 C ATOM 195 NE2 HIS A 13 2.729 13.917 -11.534 1.00 1.69 N ATOM 0 H HIS A 13 -2.502 11.184 -13.036 1.00 0.38 H new ATOM 0 HA HIS A 13 0.110 10.446 -12.102 1.00 0.37 H new ATOM 0 HB2 HIS A 13 -0.801 12.712 -13.019 1.00 0.42 H new ATOM 0 HB3 HIS A 13 -1.391 12.965 -11.389 1.00 0.42 H new ATOM 0 HD1 HIS A 13 1.122 11.809 -9.750 1.00 2.33 H new ATOM 0 HD2 HIS A 13 1.265 14.315 -13.145 1.00 1.81 H new ATOM 0 HE1 HIS A 13 3.407 12.972 -9.728 1.00 2.22 H new ATOM 203 N LEU A 14 -2.348 10.671 -9.917 1.00 0.34 N ATOM 204 CA LEU A 14 -2.767 10.444 -8.541 1.00 0.32 C ATOM 205 C LEU A 14 -2.855 8.958 -8.210 1.00 0.32 C ATOM 206 O LEU A 14 -3.089 8.607 -7.058 1.00 0.32 O ATOM 207 CB LEU A 14 -4.122 11.115 -8.273 1.00 0.47 C ATOM 208 CG LEU A 14 -4.132 12.625 -8.557 1.00 1.88 C ATOM 209 CD1 LEU A 14 -5.566 13.150 -8.451 1.00 2.88 C ATOM 210 CD2 LEU A 14 -3.235 13.388 -7.581 1.00 2.89 C ATOM 0 H LEU A 14 -3.118 10.935 -10.532 1.00 0.34 H new ATOM 0 HA LEU A 14 -2.008 10.888 -7.897 1.00 0.32 H new ATOM 0 HB2 LEU A 14 -4.883 10.634 -8.887 1.00 0.47 H new ATOM 0 HB3 LEU A 14 -4.400 10.948 -7.232 1.00 0.47 H new ATOM 0 HG LEU A 14 -3.744 12.784 -9.563 1.00 1.88 H new ATOM 0 HD11 LEU A 14 -5.577 14.221 -8.652 1.00 2.88 H new ATOM 0 HD12 LEU A 14 -6.196 12.638 -9.179 1.00 2.88 H new ATOM 0 HD13 LEU A 14 -5.948 12.965 -7.447 1.00 2.88 H new ATOM 0 HD21 LEU A 14 -3.268 14.453 -7.813 1.00 2.89 H new ATOM 0 HD22 LEU A 14 -3.587 13.228 -6.562 1.00 2.89 H new ATOM 0 HD23 LEU A 14 -2.210 13.028 -7.672 1.00 2.89 H new HETATM 222 N AIB A 15 -2.628 8.071 -9.182 1.00 0.37 N HETATM 223 CA AIB A 15 -2.444 6.646 -8.970 1.00 0.42 C HETATM 224 C AIB A 15 -1.228 6.447 -8.065 1.00 0.35 C HETATM 225 O AIB A 15 -1.184 5.512 -7.270 1.00 0.36 O HETATM 226 CB1 AIB A 15 -2.199 5.947 -10.310 1.00 0.54 C HETATM 227 CB2 AIB A 15 -3.736 6.040 -8.396 1.00 0.50 C HETATM 0 H AIB A 15 -2.567 8.339 -10.164 1.00 0.37 H new HETATM 0 HB11 AIB A 15 -2.062 4.879 -10.143 1.00 0.54 H new HETATM 0 HB12 AIB A 15 -3.056 6.105 -10.965 1.00 0.54 H new HETATM 0 HB13 AIB A 15 -1.305 6.359 -10.777 1.00 0.54 H new HETATM 0 HB21 AIB A 15 -3.597 4.971 -8.237 1.00 0.50 H new HETATM 0 HB22 AIB A 15 -3.973 6.520 -7.446 1.00 0.50 H new HETATM 0 HB23 AIB A 15 -4.555 6.199 -9.097 1.00 0.50 H new ATOM 235 N ARG A 16 -0.245 7.356 -8.120 1.00 0.31 N ATOM 236 CA ARG A 16 0.870 7.289 -7.183 1.00 0.33 C ATOM 237 C ARG A 16 0.470 7.686 -5.756 1.00 0.32 C ATOM 238 O ARG A 16 1.313 7.823 -4.880 1.00 0.62 O ATOM 239 CB ARG A 16 2.082 8.082 -7.696 1.00 0.45 C ATOM 240 CG ARG A 16 2.987 7.201 -8.563 1.00 0.64 C ATOM 241 CD ARG A 16 2.284 6.664 -9.811 1.00 0.65 C ATOM 242 NE ARG A 16 3.220 5.883 -10.628 1.00 0.89 N ATOM 243 CZ ARG A 16 3.028 5.538 -11.907 1.00 1.36 C ATOM 244 NH1 ARG A 16 1.884 5.848 -12.522 1.00 2.14 N ATOM 245 NH2 ARG A 16 3.984 4.885 -12.569 1.00 1.62 N ATOM 0 H ARG A 16 -0.203 8.126 -8.788 1.00 0.31 H new ATOM 0 HA ARG A 16 1.172 6.243 -7.124 1.00 0.33 H new ATOM 0 HB2 ARG A 16 1.741 8.940 -8.275 1.00 0.45 H new ATOM 0 HB3 ARG A 16 2.650 8.473 -6.851 1.00 0.45 H new ATOM 0 HG2 ARG A 16 3.862 7.776 -8.865 1.00 0.64 H new ATOM 0 HG3 ARG A 16 3.347 6.362 -7.967 1.00 0.64 H new ATOM 0 HD2 ARG A 16 1.438 6.041 -9.520 1.00 0.65 H new ATOM 0 HD3 ARG A 16 1.884 7.492 -10.396 1.00 0.65 H new ATOM 0 HE ARG A 16 4.087 5.578 -10.185 1.00 0.89 H new ATOM 0 HH11 ARG A 16 1.153 6.349 -12.017 1.00 2.14 H new ATOM 0 HH12 ARG A 16 1.741 5.584 -13.497 1.00 2.14 H new ATOM 0 HH21 ARG A 16 4.859 4.650 -12.101 1.00 1.62 H new ATOM 0 HH22 ARG A 16 3.840 4.621 -13.544 1.00 1.62 H new ATOM 259 N GLU A 17 -0.825 7.804 -5.500 1.00 0.23 N ATOM 260 CA GLU A 17 -1.417 8.064 -4.213 1.00 0.29 C ATOM 261 C GLU A 17 -2.357 6.892 -3.926 1.00 0.32 C ATOM 262 O GLU A 17 -2.125 6.074 -3.043 1.00 0.36 O ATOM 263 CB GLU A 17 -2.095 9.436 -4.286 1.00 0.38 C ATOM 264 CG GLU A 17 -1.689 10.383 -3.154 1.00 0.47 C ATOM 265 CD GLU A 17 -1.840 11.845 -3.580 1.00 1.56 C ATOM 266 OE1 GLU A 17 -2.914 12.175 -4.129 1.00 2.90 O ATOM 267 OE2 GLU A 17 -0.873 12.608 -3.362 1.00 2.39 O ATOM 0 H GLU A 17 -1.526 7.714 -6.236 1.00 0.23 H new ATOM 0 HA GLU A 17 -0.709 8.120 -3.387 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -1.853 9.901 -5.242 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.176 9.299 -4.263 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -2.306 10.191 -2.276 1.00 0.47 H new ATOM 0 HG3 GLU A 17 -0.656 10.189 -2.866 1.00 0.47 H new ATOM 274 N VAL A 18 -3.385 6.699 -4.743 1.00 0.37 N ATOM 275 CA VAL A 18 -4.424 5.735 -4.396 1.00 0.46 C ATOM 276 C VAL A 18 -3.993 4.301 -4.698 1.00 0.45 C ATOM 277 O VAL A 18 -4.674 3.363 -4.296 1.00 0.51 O ATOM 278 CB VAL A 18 -5.750 6.098 -5.106 1.00 0.57 C ATOM 279 CG1 VAL A 18 -6.241 5.121 -6.189 1.00 0.64 C ATOM 280 CG2 VAL A 18 -6.864 6.183 -4.072 1.00 0.68 C ATOM 0 H VAL A 18 -3.522 7.184 -5.630 1.00 0.37 H new ATOM 0 HA VAL A 18 -4.589 5.787 -3.320 1.00 0.46 H new ATOM 0 HB VAL A 18 -5.526 7.039 -5.608 1.00 0.57 H new ATOM 0 HG11 VAL A 18 -7.178 5.486 -6.611 1.00 0.64 H new ATOM 0 HG12 VAL A 18 -5.493 5.046 -6.978 1.00 0.64 H new ATOM 0 HG13 VAL A 18 -6.401 4.138 -5.747 1.00 0.64 H new ATOM 0 HG21 VAL A 18 -7.801 6.439 -4.567 1.00 0.68 H new ATOM 0 HG22 VAL A 18 -6.969 5.221 -3.571 1.00 0.68 H new ATOM 0 HG23 VAL A 18 -6.621 6.950 -3.337 1.00 0.68 H new ATOM 290 N LEU A 19 -2.865 4.113 -5.382 1.00 0.38 N ATOM 291 CA LEU A 19 -2.308 2.816 -5.682 1.00 0.40 C ATOM 292 C LEU A 19 -0.932 2.678 -5.068 1.00 0.33 C ATOM 293 O LEU A 19 -0.637 1.619 -4.548 1.00 0.36 O ATOM 294 CB LEU A 19 -2.309 2.577 -7.189 1.00 0.48 C ATOM 295 CG LEU A 19 -2.148 1.086 -7.525 1.00 0.59 C ATOM 296 CD1 LEU A 19 -3.053 0.724 -8.704 1.00 0.73 C ATOM 297 CD2 LEU A 19 -0.700 0.748 -7.894 1.00 0.67 C ATOM 0 H LEU A 19 -2.307 4.885 -5.747 1.00 0.38 H new ATOM 0 HA LEU A 19 -2.931 2.040 -5.236 1.00 0.40 H new ATOM 0 HB2 LEU A 19 -3.240 2.948 -7.616 1.00 0.48 H new ATOM 0 HB3 LEU A 19 -1.499 3.144 -7.648 1.00 0.48 H new ATOM 0 HG LEU A 19 -2.426 0.514 -6.640 1.00 0.59 H new ATOM 0 HD11 LEU A 19 -2.937 -0.334 -8.940 1.00 0.73 H new ATOM 0 HD12 LEU A 19 -4.091 0.925 -8.441 1.00 0.73 H new ATOM 0 HD13 LEU A 19 -2.776 1.322 -9.572 1.00 0.73 H new ATOM 0 HD21 LEU A 19 -0.622 -0.314 -8.126 1.00 0.67 H new ATOM 0 HD22 LEU A 19 -0.400 1.332 -8.764 1.00 0.67 H new ATOM 0 HD23 LEU A 19 -0.046 0.985 -7.055 1.00 0.67 H new ATOM 309 N GLU A 20 -0.077 3.694 -5.090 1.00 0.29 N ATOM 310 CA GLU A 20 1.217 3.568 -4.433 1.00 0.29 C ATOM 311 C GLU A 20 1.046 3.648 -2.925 1.00 0.23 C ATOM 312 O GLU A 20 1.597 2.823 -2.207 1.00 0.24 O ATOM 313 CB GLU A 20 2.197 4.627 -4.929 1.00 0.36 C ATOM 314 CG GLU A 20 3.662 4.183 -4.824 1.00 0.55 C ATOM 315 CD GLU A 20 4.480 4.794 -5.967 1.00 1.85 C ATOM 316 OE1 GLU A 20 4.403 4.237 -7.088 1.00 2.91 O ATOM 317 OE2 GLU A 20 5.138 5.830 -5.731 1.00 2.94 O ATOM 0 H GLU A 20 -0.249 4.591 -5.543 1.00 0.29 H new ATOM 0 HA GLU A 20 1.636 2.594 -4.686 1.00 0.29 H new ATOM 0 HB2 GLU A 20 1.969 4.867 -5.968 1.00 0.36 H new ATOM 0 HB3 GLU A 20 2.058 5.542 -4.353 1.00 0.36 H new ATOM 0 HG2 GLU A 20 4.076 4.492 -3.864 1.00 0.55 H new ATOM 0 HG3 GLU A 20 3.724 3.095 -4.863 1.00 0.55 H new ATOM 324 N MET A 21 0.270 4.616 -2.434 1.00 0.25 N ATOM 325 CA MET A 21 0.039 4.737 -1.006 1.00 0.32 C ATOM 326 C MET A 21 -0.794 3.557 -0.555 1.00 0.32 C ATOM 327 O MET A 21 -0.459 2.924 0.432 1.00 0.34 O ATOM 328 CB MET A 21 -0.679 6.032 -0.621 1.00 0.46 C ATOM 329 CG MET A 21 -0.046 6.662 0.619 1.00 0.72 C ATOM 330 SD MET A 21 -0.979 8.062 1.295 1.00 2.48 S ATOM 331 CE MET A 21 -1.289 8.997 -0.224 1.00 2.36 C ATOM 0 H MET A 21 -0.202 5.318 -3.003 1.00 0.25 H new ATOM 0 HA MET A 21 1.012 4.756 -0.515 1.00 0.32 H new ATOM 0 HB2 MET A 21 -0.637 6.736 -1.452 1.00 0.46 H new ATOM 0 HB3 MET A 21 -1.732 5.825 -0.431 1.00 0.46 H new ATOM 0 HG2 MET A 21 0.053 5.899 1.391 1.00 0.72 H new ATOM 0 HG3 MET A 21 0.961 6.997 0.370 1.00 0.72 H new ATOM 0 HE1 MET A 21 -1.647 9.995 0.030 1.00 2.36 H new ATOM 0 HE2 MET A 21 -0.365 9.077 -0.797 1.00 2.36 H new ATOM 0 HE3 MET A 21 -2.042 8.482 -0.821 1.00 2.36 H new ATOM 341 N ALA A 22 -1.882 3.252 -1.266 1.00 0.36 N ATOM 342 CA ALA A 22 -2.702 2.107 -0.867 1.00 0.45 C ATOM 343 C ALA A 22 -1.884 0.811 -0.870 1.00 0.40 C ATOM 344 O ALA A 22 -1.954 0.017 0.069 1.00 0.44 O ATOM 345 CB ALA A 22 -3.923 1.965 -1.770 1.00 0.55 C ATOM 0 H ALA A 22 -2.207 3.759 -2.089 1.00 0.36 H new ATOM 0 HA ALA A 22 -3.047 2.291 0.151 1.00 0.45 H new ATOM 0 HB1 ALA A 22 -4.514 1.107 -1.451 1.00 0.55 H new ATOM 0 HB2 ALA A 22 -4.530 2.868 -1.705 1.00 0.55 H new ATOM 0 HB3 ALA A 22 -3.599 1.819 -2.800 1.00 0.55 H new ATOM 351 N ARG A 23 -1.109 0.568 -1.933 1.00 0.35 N ATOM 352 CA ARG A 23 -0.319 -0.657 -2.027 1.00 0.38 C ATOM 353 C ARG A 23 0.701 -0.711 -0.908 1.00 0.26 C ATOM 354 O ARG A 23 0.929 -1.782 -0.367 1.00 0.28 O ATOM 355 CB ARG A 23 0.434 -0.788 -3.354 1.00 0.54 C ATOM 356 CG ARG A 23 -0.460 -1.151 -4.547 1.00 1.74 C ATOM 357 CD ARG A 23 -0.663 -2.659 -4.700 1.00 1.78 C ATOM 358 NE ARG A 23 -1.104 -2.967 -6.070 1.00 2.60 N ATOM 359 CZ ARG A 23 -0.768 -4.057 -6.774 1.00 3.02 C ATOM 360 NH1 ARG A 23 -0.148 -5.076 -6.180 1.00 3.30 N ATOM 361 NH2 ARG A 23 -1.049 -4.120 -8.077 1.00 4.16 N ATOM 0 H ARG A 23 -1.015 1.198 -2.730 1.00 0.35 H new ATOM 0 HA ARG A 23 -1.033 -1.478 -1.954 1.00 0.38 H new ATOM 0 HB2 ARG A 23 0.941 0.153 -3.566 1.00 0.54 H new ATOM 0 HB3 ARG A 23 1.207 -1.549 -3.248 1.00 0.54 H new ATOM 0 HG2 ARG A 23 -1.430 -0.669 -4.428 1.00 1.74 H new ATOM 0 HG3 ARG A 23 -0.017 -0.754 -5.461 1.00 1.74 H new ATOM 0 HD2 ARG A 23 0.267 -3.184 -4.481 1.00 1.78 H new ATOM 0 HD3 ARG A 23 -1.404 -3.010 -3.982 1.00 1.78 H new ATOM 0 HE ARG A 23 -1.719 -2.292 -6.524 1.00 2.60 H new ATOM 0 HH11 ARG A 23 0.073 -5.029 -5.185 1.00 3.30 H new ATOM 0 HH12 ARG A 23 0.106 -5.903 -6.720 1.00 3.30 H new ATOM 0 HH21 ARG A 23 -1.519 -3.339 -8.536 1.00 4.16 H new ATOM 0 HH22 ARG A 23 -0.794 -4.949 -8.614 1.00 4.16 H new ATOM 375 N ALA A 24 1.348 0.411 -0.609 1.00 0.20 N ATOM 376 CA ALA A 24 2.401 0.516 0.376 1.00 0.22 C ATOM 377 C ALA A 24 1.851 0.246 1.762 1.00 0.21 C ATOM 378 O ALA A 24 2.424 -0.544 2.492 1.00 0.21 O ATOM 379 CB ALA A 24 3.041 1.903 0.328 1.00 0.30 C ATOM 0 H ALA A 24 1.141 1.299 -1.066 1.00 0.20 H new ATOM 0 HA ALA A 24 3.163 -0.229 0.147 1.00 0.22 H new ATOM 0 HB1 ALA A 24 3.832 1.965 1.076 1.00 0.30 H new ATOM 0 HB2 ALA A 24 3.464 2.075 -0.662 1.00 0.30 H new ATOM 0 HB3 ALA A 24 2.285 2.660 0.536 1.00 0.30 H new ATOM 385 N GLU A 25 0.749 0.891 2.132 1.00 0.28 N ATOM 386 CA GLU A 25 0.111 0.742 3.428 1.00 0.36 C ATOM 387 C GLU A 25 -0.366 -0.693 3.596 1.00 0.35 C ATOM 388 O GLU A 25 -0.317 -1.230 4.692 1.00 0.41 O ATOM 389 CB GLU A 25 -1.036 1.744 3.578 1.00 0.45 C ATOM 390 CG GLU A 25 -1.560 1.748 5.019 1.00 0.59 C ATOM 391 CD GLU A 25 -2.636 2.814 5.226 1.00 1.64 C ATOM 392 OE1 GLU A 25 -2.274 4.009 5.167 1.00 2.58 O ATOM 393 OE2 GLU A 25 -3.802 2.417 5.447 1.00 2.88 O ATOM 0 H GLU A 25 0.265 1.548 1.520 1.00 0.28 H new ATOM 0 HA GLU A 25 0.831 0.957 4.218 1.00 0.36 H new ATOM 0 HB2 GLU A 25 -0.693 2.742 3.307 1.00 0.45 H new ATOM 0 HB3 GLU A 25 -1.843 1.487 2.892 1.00 0.45 H new ATOM 0 HG2 GLU A 25 -1.969 0.767 5.260 1.00 0.59 H new ATOM 0 HG3 GLU A 25 -0.733 1.927 5.706 1.00 0.59 H new ATOM 400 N GLN A 26 -0.788 -1.349 2.517 1.00 0.33 N ATOM 401 CA GLN A 26 -1.114 -2.755 2.566 1.00 0.37 C ATOM 402 C GLN A 26 0.142 -3.596 2.708 1.00 0.30 C ATOM 403 O GLN A 26 0.152 -4.544 3.488 1.00 0.34 O ATOM 404 CB GLN A 26 -1.965 -3.166 1.360 1.00 0.47 C ATOM 405 CG GLN A 26 -2.228 -4.680 1.346 1.00 0.58 C ATOM 406 CD GLN A 26 -3.397 -5.070 0.444 1.00 1.54 C ATOM 407 OE1 GLN A 26 -4.226 -5.892 0.807 1.00 2.73 O ATOM 408 NE2 GLN A 26 -3.491 -4.500 -0.751 1.00 2.68 N ATOM 0 H GLN A 26 -0.909 -0.919 1.600 1.00 0.33 H new ATOM 0 HA GLN A 26 -1.720 -2.940 3.453 1.00 0.37 H new ATOM 0 HB2 GLN A 26 -2.914 -2.631 1.384 1.00 0.47 H new ATOM 0 HB3 GLN A 26 -1.458 -2.875 0.440 1.00 0.47 H new ATOM 0 HG2 GLN A 26 -1.329 -5.197 1.011 1.00 0.58 H new ATOM 0 HG3 GLN A 26 -2.431 -5.018 2.362 1.00 0.58 H new ATOM 0 HE21 GLN A 26 -2.795 -3.815 -1.046 1.00 2.68 H new ATOM 0 HE22 GLN A 26 -4.259 -4.747 -1.375 1.00 2.68 H new ATOM 417 N LEU A 27 1.218 -3.272 1.990 1.00 0.22 N ATOM 418 CA LEU A 27 2.440 -4.043 2.129 1.00 0.23 C ATOM 419 C LEU A 27 2.991 -3.841 3.533 1.00 0.22 C ATOM 420 O LEU A 27 3.620 -4.738 4.069 1.00 0.33 O ATOM 421 CB LEU A 27 3.494 -3.654 1.077 1.00 0.34 C ATOM 422 CG LEU A 27 3.793 -4.824 0.125 1.00 0.58 C ATOM 423 CD1 LEU A 27 2.746 -4.884 -0.990 1.00 0.75 C ATOM 424 CD2 LEU A 27 5.184 -4.676 -0.492 1.00 0.95 C ATOM 0 H LEU A 27 1.264 -2.500 1.324 1.00 0.22 H new ATOM 0 HA LEU A 27 2.205 -5.095 1.965 1.00 0.23 H new ATOM 0 HB2 LEU A 27 3.139 -2.798 0.504 1.00 0.34 H new ATOM 0 HB3 LEU A 27 4.412 -3.345 1.576 1.00 0.34 H new ATOM 0 HG LEU A 27 3.758 -5.747 0.703 1.00 0.58 H new ATOM 0 HD11 LEU A 27 2.971 -5.717 -1.656 1.00 0.75 H new ATOM 0 HD12 LEU A 27 1.757 -5.025 -0.553 1.00 0.75 H new ATOM 0 HD13 LEU A 27 2.763 -3.953 -1.556 1.00 0.75 H new ATOM 0 HD21 LEU A 27 5.376 -5.514 -1.162 1.00 0.95 H new ATOM 0 HD22 LEU A 27 5.236 -3.743 -1.053 1.00 0.95 H new ATOM 0 HD23 LEU A 27 5.934 -4.665 0.299 1.00 0.95 H new ATOM 436 N ALA A 28 2.778 -2.669 4.126 1.00 0.20 N ATOM 437 CA ALA A 28 3.435 -2.246 5.345 1.00 0.29 C ATOM 438 C ALA A 28 2.698 -2.870 6.513 1.00 0.31 C ATOM 439 O ALA A 28 3.295 -3.532 7.354 1.00 0.35 O ATOM 440 CB ALA A 28 3.434 -0.718 5.445 1.00 0.37 C ATOM 0 H ALA A 28 2.127 -1.975 3.758 1.00 0.20 H new ATOM 0 HA ALA A 28 4.475 -2.571 5.352 1.00 0.29 H new ATOM 0 HB1 ALA A 28 3.931 -0.413 6.366 1.00 0.37 H new ATOM 0 HB2 ALA A 28 3.964 -0.297 4.590 1.00 0.37 H new ATOM 0 HB3 ALA A 28 2.406 -0.354 5.450 1.00 0.37 H new ATOM 446 N GLN A 29 1.378 -2.703 6.525 1.00 0.33 N ATOM 447 CA GLN A 29 0.499 -3.356 7.470 1.00 0.42 C ATOM 448 C GLN A 29 0.751 -4.853 7.418 1.00 0.32 C ATOM 449 O GLN A 29 0.909 -5.474 8.459 1.00 0.29 O ATOM 450 CB GLN A 29 -0.960 -2.988 7.177 1.00 0.56 C ATOM 451 CG GLN A 29 -1.962 -3.690 8.109 1.00 0.76 C ATOM 452 CD GLN A 29 -2.584 -4.928 7.463 1.00 2.49 C ATOM 453 OE1 GLN A 29 -1.992 -5.999 7.438 1.00 4.09 O ATOM 454 NE2 GLN A 29 -3.791 -4.805 6.926 1.00 3.19 N ATOM 0 H GLN A 29 0.889 -2.099 5.865 1.00 0.33 H new ATOM 0 HA GLN A 29 0.705 -3.016 8.485 1.00 0.42 H new ATOM 0 HB2 GLN A 29 -1.081 -1.909 7.271 1.00 0.56 H new ATOM 0 HB3 GLN A 29 -1.192 -3.246 6.144 1.00 0.56 H new ATOM 0 HG2 GLN A 29 -1.457 -3.979 9.031 1.00 0.76 H new ATOM 0 HG3 GLN A 29 -2.751 -2.990 8.384 1.00 0.76 H new ATOM 0 HE21 GLN A 29 -4.273 -3.906 6.954 1.00 3.19 H new ATOM 0 HE22 GLN A 29 -4.237 -5.609 6.485 1.00 3.19 H new ATOM 463 N GLN A 30 0.838 -5.432 6.221 1.00 0.29 N ATOM 464 CA GLN A 30 0.929 -6.872 6.084 1.00 0.30 C ATOM 465 C GLN A 30 2.348 -7.351 6.352 1.00 0.39 C ATOM 466 O GLN A 30 2.554 -8.497 6.718 1.00 0.77 O ATOM 467 CB GLN A 30 0.407 -7.299 4.709 1.00 0.39 C ATOM 468 CG GLN A 30 0.146 -8.807 4.640 1.00 0.58 C ATOM 469 CD GLN A 30 -0.581 -9.182 3.355 1.00 1.77 C ATOM 470 OE1 GLN A 30 -1.756 -9.525 3.369 1.00 2.65 O ATOM 471 NE2 GLN A 30 0.095 -9.115 2.215 1.00 3.18 N ATOM 0 H GLN A 30 0.847 -4.921 5.338 1.00 0.29 H new ATOM 0 HA GLN A 30 0.297 -7.350 6.833 1.00 0.30 H new ATOM 0 HB2 GLN A 30 -0.514 -6.761 4.487 1.00 0.39 H new ATOM 0 HB3 GLN A 30 1.131 -7.020 3.943 1.00 0.39 H new ATOM 0 HG2 GLN A 30 1.092 -9.345 4.696 1.00 0.58 H new ATOM 0 HG3 GLN A 30 -0.448 -9.116 5.500 1.00 0.58 H new ATOM 0 HE21 GLN A 30 1.074 -8.828 2.219 1.00 3.18 H new ATOM 0 HE22 GLN A 30 -0.364 -9.351 1.335 1.00 3.18 H new ATOM 480 N ALA A 31 3.336 -6.479 6.217 1.00 0.25 N ATOM 481 CA ALA A 31 4.737 -6.784 6.428 1.00 0.28 C ATOM 482 C ALA A 31 5.006 -6.853 7.914 1.00 0.25 C ATOM 483 O ALA A 31 5.630 -7.789 8.386 1.00 0.27 O ATOM 484 CB ALA A 31 5.628 -5.706 5.810 1.00 0.34 C ATOM 0 H ALA A 31 3.176 -5.508 5.948 1.00 0.25 H new ATOM 0 HA ALA A 31 4.963 -7.738 5.953 1.00 0.28 H new ATOM 0 HB1 ALA A 31 6.675 -5.957 5.981 1.00 0.34 H new ATOM 0 HB2 ALA A 31 5.439 -5.649 4.738 1.00 0.34 H new ATOM 0 HB3 ALA A 31 5.406 -4.743 6.270 1.00 0.34 H new ATOM 490 N HIS A 32 4.575 -5.840 8.659 1.00 0.27 N ATOM 491 CA HIS A 32 4.846 -5.724 10.071 1.00 0.35 C ATOM 492 C HIS A 32 3.886 -6.609 10.825 1.00 0.33 C ATOM 493 O HIS A 32 4.292 -7.230 11.791 1.00 0.35 O ATOM 494 CB HIS A 32 4.753 -4.264 10.530 1.00 0.45 C ATOM 495 CG HIS A 32 5.936 -3.845 11.374 1.00 0.58 C ATOM 496 ND1 HIS A 32 5.909 -2.973 12.439 1.00 1.22 N ATOM 497 CD2 HIS A 32 7.225 -4.290 11.241 1.00 1.09 C ATOM 498 CE1 HIS A 32 7.156 -2.914 12.943 1.00 1.05 C ATOM 499 NE2 HIS A 32 7.989 -3.718 12.259 1.00 0.91 N ATOM 0 H HIS A 32 4.020 -5.070 8.285 1.00 0.27 H new ATOM 0 HA HIS A 32 5.865 -6.052 10.278 1.00 0.35 H new ATOM 0 HB2 HIS A 32 4.686 -3.616 9.656 1.00 0.45 H new ATOM 0 HB3 HIS A 32 3.835 -4.124 11.102 1.00 0.45 H new ATOM 0 HD1 HIS A 32 5.094 -2.465 12.783 1.00 1.22 H new ATOM 0 HD2 HIS A 32 7.587 -4.966 10.480 1.00 1.09 H new ATOM 0 HE1 HIS A 32 7.448 -2.303 13.784 1.00 1.05 H new ATOM 507 N SER A 33 2.641 -6.707 10.365 1.00 0.35 N ATOM 508 CA SER A 33 1.715 -7.714 10.862 1.00 0.46 C ATOM 509 C SER A 33 2.331 -9.091 10.671 1.00 0.35 C ATOM 510 O SER A 33 2.562 -9.814 11.639 1.00 0.33 O ATOM 511 CB SER A 33 0.349 -7.616 10.173 1.00 0.70 C ATOM 512 OG SER A 33 -0.523 -8.609 10.669 1.00 1.10 O ATOM 0 H SER A 33 2.252 -6.097 9.646 1.00 0.35 H new ATOM 0 HA SER A 33 1.541 -7.540 11.924 1.00 0.46 H new ATOM 0 HB2 SER A 33 -0.081 -6.628 10.341 1.00 0.70 H new ATOM 0 HB3 SER A 33 0.468 -7.732 9.096 1.00 0.70 H new ATOM 0 HG SER A 33 -1.392 -8.534 10.222 1.00 1.10 H new ATOM 518 N ASN A 34 2.624 -9.460 9.423 1.00 0.37 N ATOM 519 CA ASN A 34 3.086 -10.822 9.152 1.00 0.39 C ATOM 520 C ASN A 34 4.441 -11.068 9.803 1.00 0.33 C ATOM 521 O ASN A 34 4.728 -12.189 10.192 1.00 0.49 O ATOM 522 CB ASN A 34 3.164 -11.169 7.657 1.00 0.55 C ATOM 523 CG ASN A 34 1.818 -11.276 6.939 1.00 1.75 C ATOM 524 OD1 ASN A 34 1.754 -11.776 5.824 1.00 2.50 O ATOM 525 ND2 ASN A 34 0.715 -10.842 7.541 1.00 3.89 N ATOM 0 H ASN A 34 2.553 -8.855 8.605 1.00 0.37 H new ATOM 0 HA ASN A 34 2.332 -11.478 9.587 1.00 0.39 H new ATOM 0 HB2 ASN A 34 3.765 -10.410 7.156 1.00 0.55 H new ATOM 0 HB3 ASN A 34 3.691 -12.117 7.548 1.00 0.55 H new ATOM 0 HD21 ASN A 34 -0.188 -10.925 7.073 1.00 3.89 H new ATOM 0 HD22 ASN A 34 0.771 -10.426 8.470 1.00 3.89 H new ATOM 532 N ARG A 35 5.278 -10.044 9.944 1.00 0.23 N ATOM 533 CA ARG A 35 6.563 -10.133 10.591 1.00 0.33 C ATOM 534 C ARG A 35 6.358 -10.301 12.066 1.00 0.32 C ATOM 535 O ARG A 35 7.153 -10.990 12.654 1.00 0.39 O ATOM 536 CB ARG A 35 7.470 -8.922 10.304 1.00 0.43 C ATOM 537 CG ARG A 35 8.814 -8.997 11.052 1.00 1.68 C ATOM 538 CD ARG A 35 8.799 -8.299 12.427 1.00 3.04 C ATOM 539 NE ARG A 35 9.175 -6.877 12.337 1.00 3.46 N ATOM 540 CZ ARG A 35 10.431 -6.433 12.208 1.00 3.53 C ATOM 541 NH1 ARG A 35 11.455 -7.287 12.262 1.00 3.65 N ATOM 542 NH2 ARG A 35 10.658 -5.132 12.018 1.00 4.48 N ATOM 0 H ARG A 35 5.066 -9.108 9.598 1.00 0.23 H new ATOM 0 HA ARG A 35 7.080 -11.000 10.180 1.00 0.33 H new ATOM 0 HB2 ARG A 35 7.658 -8.860 9.232 1.00 0.43 H new ATOM 0 HB3 ARG A 35 6.950 -8.008 10.590 1.00 0.43 H new ATOM 0 HG2 ARG A 35 9.085 -10.044 11.189 1.00 1.68 H new ATOM 0 HG3 ARG A 35 9.589 -8.545 10.434 1.00 1.68 H new ATOM 0 HD2 ARG A 35 7.804 -8.382 12.863 1.00 3.04 H new ATOM 0 HD3 ARG A 35 9.486 -8.812 13.100 1.00 3.04 H new ATOM 0 HE ARG A 35 8.427 -6.184 12.376 1.00 3.46 H new ATOM 0 HH11 ARG A 35 11.282 -8.282 12.402 1.00 3.65 H new ATOM 0 HH12 ARG A 35 12.411 -6.944 12.163 1.00 3.65 H new ATOM 0 HH21 ARG A 35 9.876 -4.479 11.971 1.00 4.48 H new ATOM 0 HH22 ARG A 35 11.614 -4.790 11.919 1.00 4.48 H new ATOM 556 N LYS A 36 5.376 -9.676 12.704 1.00 0.31 N ATOM 557 CA LYS A 36 5.224 -9.825 14.142 1.00 0.38 C ATOM 558 C LYS A 36 4.720 -11.228 14.452 1.00 0.28 C ATOM 559 O LYS A 36 5.211 -11.905 15.348 1.00 0.33 O ATOM 560 CB LYS A 36 4.318 -8.742 14.717 1.00 0.51 C ATOM 561 CG LYS A 36 4.879 -8.100 15.990 1.00 0.69 C ATOM 562 CD LYS A 36 6.064 -7.176 15.667 1.00 2.30 C ATOM 563 CE LYS A 36 6.558 -6.441 16.916 1.00 2.79 C ATOM 564 NZ LYS A 36 5.592 -5.424 17.387 1.00 3.01 N ATOM 0 H LYS A 36 4.686 -9.072 12.257 1.00 0.31 H new ATOM 0 HA LYS A 36 6.193 -9.697 14.624 1.00 0.38 H new ATOM 0 HB2 LYS A 36 4.165 -7.968 13.965 1.00 0.51 H new ATOM 0 HB3 LYS A 36 3.341 -9.173 14.935 1.00 0.51 H new ATOM 0 HG2 LYS A 36 4.095 -7.531 16.490 1.00 0.69 H new ATOM 0 HG3 LYS A 36 5.199 -8.878 16.683 1.00 0.69 H new ATOM 0 HD2 LYS A 36 6.879 -7.762 15.242 1.00 2.30 H new ATOM 0 HD3 LYS A 36 5.765 -6.450 14.911 1.00 2.30 H new ATOM 0 HE2 LYS A 36 6.739 -7.163 17.712 1.00 2.79 H new ATOM 0 HE3 LYS A 36 7.512 -5.960 16.699 1.00 2.79 H new ATOM 0 HZ1 LYS A 36 6.024 -4.861 18.148 1.00 3.01 H new ATOM 0 HZ2 LYS A 36 5.334 -4.798 16.597 1.00 3.01 H new ATOM 0 HZ3 LYS A 36 4.739 -5.897 17.747 1.00 3.01 H new ATOM 578 N LEU A 37 3.725 -11.664 13.686 1.00 0.24 N ATOM 579 CA LEU A 37 3.109 -12.970 13.838 1.00 0.29 C ATOM 580 C LEU A 37 4.135 -14.059 13.550 1.00 0.29 C ATOM 581 O LEU A 37 4.283 -15.013 14.306 1.00 0.37 O ATOM 582 CB LEU A 37 1.892 -13.060 12.902 1.00 0.47 C ATOM 583 CG LEU A 37 0.694 -12.280 13.472 1.00 1.44 C ATOM 584 CD1 LEU A 37 -0.243 -11.817 12.354 1.00 2.37 C ATOM 585 CD2 LEU A 37 -0.095 -13.160 14.445 1.00 2.09 C ATOM 0 H LEU A 37 3.321 -11.109 12.932 1.00 0.24 H new ATOM 0 HA LEU A 37 2.762 -13.113 14.861 1.00 0.29 H new ATOM 0 HB2 LEU A 37 2.154 -12.664 11.921 1.00 0.47 H new ATOM 0 HB3 LEU A 37 1.615 -14.105 12.760 1.00 0.47 H new ATOM 0 HG LEU A 37 1.085 -11.407 13.994 1.00 1.44 H new ATOM 0 HD11 LEU A 37 -1.081 -11.269 12.785 1.00 2.37 H new ATOM 0 HD12 LEU A 37 0.302 -11.168 11.668 1.00 2.37 H new ATOM 0 HD13 LEU A 37 -0.618 -12.685 11.811 1.00 2.37 H new ATOM 0 HD21 LEU A 37 -0.940 -12.597 14.842 1.00 2.09 H new ATOM 0 HD22 LEU A 37 -0.461 -14.043 13.922 1.00 2.09 H new ATOM 0 HD23 LEU A 37 0.553 -13.467 15.266 1.00 2.09 H new ATOM 597 N MET A 38 4.866 -13.912 12.454 1.00 0.31 N ATOM 598 CA MET A 38 5.853 -14.894 12.046 1.00 0.46 C ATOM 599 C MET A 38 7.058 -14.849 12.968 1.00 0.51 C ATOM 600 O MET A 38 7.643 -15.882 13.274 1.00 0.63 O ATOM 601 CB MET A 38 6.258 -14.681 10.594 1.00 0.55 C ATOM 602 CG MET A 38 7.107 -15.859 10.121 1.00 0.78 C ATOM 603 SD MET A 38 7.188 -16.044 8.322 1.00 2.01 S ATOM 604 CE MET A 38 7.182 -17.854 8.247 1.00 3.01 C ATOM 0 H MET A 38 4.790 -13.111 11.827 1.00 0.31 H new ATOM 0 HA MET A 38 5.408 -15.886 12.122 1.00 0.46 H new ATOM 0 HB2 MET A 38 5.370 -14.585 9.969 1.00 0.55 H new ATOM 0 HB3 MET A 38 6.820 -13.752 10.495 1.00 0.55 H new ATOM 0 HG2 MET A 38 8.119 -15.741 10.508 1.00 0.78 H new ATOM 0 HG3 MET A 38 6.706 -16.777 10.551 1.00 0.78 H new ATOM 0 HE1 MET A 38 7.228 -18.175 7.206 1.00 3.01 H new ATOM 0 HE2 MET A 38 8.046 -18.243 8.785 1.00 3.01 H new ATOM 0 HE3 MET A 38 6.268 -18.234 8.704 1.00 3.01 H new ATOM 614 N GLU A 39 7.405 -13.653 13.436 1.00 0.45 N ATOM 615 CA GLU A 39 8.455 -13.490 14.445 1.00 0.59 C ATOM 616 C GLU A 39 8.073 -14.234 15.725 1.00 0.61 C ATOM 617 O GLU A 39 8.953 -14.649 16.474 1.00 0.80 O ATOM 618 CB GLU A 39 8.712 -11.995 14.660 1.00 0.66 C ATOM 619 CG GLU A 39 9.710 -11.515 15.710 1.00 1.04 C ATOM 620 CD GLU A 39 9.885 -9.998 15.511 1.00 2.09 C ATOM 621 OE1 GLU A 39 8.957 -9.247 15.897 1.00 3.18 O ATOM 622 OE2 GLU A 39 10.894 -9.595 14.882 1.00 3.03 O ATOM 0 H GLU A 39 6.975 -12.779 13.134 1.00 0.45 H new ATOM 0 HA GLU A 39 9.391 -13.933 14.106 1.00 0.59 H new ATOM 0 HB2 GLU A 39 9.033 -11.585 13.703 1.00 0.66 H new ATOM 0 HB3 GLU A 39 7.752 -11.536 14.898 1.00 0.66 H new ATOM 0 HG2 GLU A 39 9.346 -11.732 16.714 1.00 1.04 H new ATOM 0 HG3 GLU A 39 10.664 -12.030 15.598 1.00 1.04 H new ATOM 629 N ILE A 40 6.773 -14.447 15.965 1.00 0.47 N ATOM 630 CA ILE A 40 6.344 -15.258 17.096 1.00 0.48 C ATOM 631 C ILE A 40 6.524 -16.740 16.787 1.00 0.50 C ATOM 632 O ILE A 40 7.040 -17.483 17.619 1.00 0.59 O ATOM 633 CB ILE A 40 4.908 -14.898 17.542 1.00 0.47 C ATOM 634 CG1 ILE A 40 4.957 -14.451 19.013 1.00 0.61 C ATOM 635 CG2 ILE A 40 3.839 -15.995 17.381 1.00 0.48 C ATOM 636 CD1 ILE A 40 5.384 -15.568 19.979 1.00 0.67 C ATOM 0 H ILE A 40 6.014 -14.072 15.396 1.00 0.47 H new ATOM 0 HA ILE A 40 6.982 -15.032 17.950 1.00 0.48 H new ATOM 0 HB ILE A 40 4.587 -14.109 16.863 1.00 0.47 H new ATOM 0 HG12 ILE A 40 5.650 -13.615 19.108 1.00 0.61 H new ATOM 0 HG13 ILE A 40 3.973 -14.084 19.306 1.00 0.61 H new ATOM 0 HG21 ILE A 40 2.877 -15.619 17.729 1.00 0.48 H new ATOM 0 HG22 ILE A 40 3.761 -16.276 16.331 1.00 0.48 H new ATOM 0 HG23 ILE A 40 4.122 -16.868 17.970 1.00 0.48 H new ATOM 0 HD11 ILE A 40 5.397 -15.182 20.998 1.00 0.67 H new ATOM 0 HD12 ILE A 40 4.678 -16.396 19.913 1.00 0.67 H new ATOM 0 HD13 ILE A 40 6.381 -15.919 19.711 1.00 0.67 H new ATOM 648 N ILE A 41 6.076 -17.193 15.614 1.00 0.48 N ATOM 649 CA ILE A 41 6.121 -18.612 15.272 1.00 0.56 C ATOM 650 C ILE A 41 7.492 -18.972 14.680 1.00 0.65 C ATOM 651 O ILE A 41 7.602 -19.557 13.606 1.00 0.81 O ATOM 652 CB ILE A 41 4.900 -18.975 14.400 1.00 0.60 C ATOM 653 CG1 ILE A 41 4.707 -20.501 14.335 1.00 1.53 C ATOM 654 CG2 ILE A 41 4.917 -18.323 13.008 1.00 1.36 C ATOM 655 CD1 ILE A 41 3.370 -20.886 13.688 1.00 1.92 C ATOM 0 H ILE A 41 5.679 -16.597 14.888 1.00 0.48 H new ATOM 0 HA ILE A 41 6.033 -19.236 16.162 1.00 0.56 H new ATOM 0 HB ILE A 41 4.028 -18.547 14.894 1.00 0.60 H new ATOM 0 HG12 ILE A 41 5.525 -20.946 13.768 1.00 1.53 H new ATOM 0 HG13 ILE A 41 4.755 -20.915 15.342 1.00 1.53 H new ATOM 0 HG21 ILE A 41 4.028 -18.625 12.454 1.00 1.36 H new ATOM 0 HG22 ILE A 41 4.928 -17.238 13.114 1.00 1.36 H new ATOM 0 HG23 ILE A 41 5.808 -18.643 12.467 1.00 1.36 H new ATOM 0 HD11 ILE A 41 3.277 -21.972 13.663 1.00 1.92 H new ATOM 0 HD12 ILE A 41 2.550 -20.465 14.269 1.00 1.92 H new ATOM 0 HD13 ILE A 41 3.332 -20.496 12.671 1.00 1.92 H new HETATM 667 N NH2 A 42 8.565 -18.648 15.401 0.00 0.66 N TER 670 NH2 A 42