USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 448 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 29 CYS SG : rot -178:sc= -57.3! USER MOD Set 1.2: A 33 TYR OH : rot -15:sc= -5.39! USER MOD Set 1.3: A 53 CYS SG : rot 0:sc= -52.7! USER MOD Set 1.4: A 56 CYS SG : rot 169:sc= -44.3! USER MOD Set 2.1: A 11 CYS SG : rot 139:sc= -45.1! USER MOD Set 2.2: A 13 CYS SG : rot -72:sc= -37.2! USER MOD Set 2.3: A 15 THR OG1 : rot 180:sc= -0.154 USER MOD Set 2.4: A 23 TYR OH : rot 167:sc= -1.49 USER MOD Set 2.5: A 34 HIS : no HE2:sc= -23.8! C(o=-1.5e+02!,f=-2.2e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 122:sc= -46.9! USER MOD Set 3.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -121:sc= -1.19 (180deg=-3.96!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 157:sc= -0.178 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.748 K(o=-0.75,f=-2.4) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 87:sc= 0.188 USER MOD Single : A 51 TYR OH : rot -40:sc= -2.31! USER MOD Single : A 55 GLN : amide:sc= -4.24! C(o=-4.2!,f=-4.1!) USER MOD Single : A 57 GLN : amide:sc= -0.0131 K(o=-0.013,f=-1.4!) USER MOD Single : A 58 SER OG : rot 107:sc= 0.0493 USER MOD Single : A 59 THR OG1 : rot 15:sc= 0.646! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.212 18.031 22.168 1.00 0.00 N ATOM 2 CA GLY A 1 -9.371 17.535 23.294 1.00 0.00 C ATOM 3 C GLY A 1 -8.172 16.774 22.740 1.00 0.00 C ATOM 4 O GLY A 1 -7.026 17.185 22.918 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.284 19.067 22.218 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.777 17.758 21.264 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.163 17.615 22.235 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.033 18.372 23.905 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.959 16.885 23.942 1.00 0.00 H new ATOM 10 N PRO A 2 -8.418 15.676 22.075 1.00 0.00 N ATOM 11 CA PRO A 2 -7.344 14.833 21.478 1.00 0.00 C ATOM 12 C PRO A 2 -6.788 15.437 20.189 1.00 0.00 C ATOM 13 O PRO A 2 -6.016 14.796 19.477 1.00 0.00 O ATOM 14 CB PRO A 2 -8.049 13.502 21.205 1.00 0.00 C ATOM 15 CG PRO A 2 -9.483 13.861 20.986 1.00 0.00 C ATOM 16 CD PRO A 2 -9.757 15.117 21.821 1.00 0.00 C ATOM 0 HA PRO A 2 -6.480 14.736 22.135 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.629 13.005 20.331 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.938 12.817 22.045 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.678 14.049 19.930 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.137 13.044 21.291 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.389 15.824 21.283 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.271 14.874 22.751 1.00 0.00 H new ATOM 24 N LEU A 3 -7.193 16.669 19.895 1.00 0.00 N ATOM 25 CA LEU A 3 -6.735 17.346 18.684 1.00 0.00 C ATOM 26 C LEU A 3 -6.805 16.402 17.487 1.00 0.00 C ATOM 27 O LEU A 3 -7.810 16.360 16.777 1.00 0.00 O ATOM 28 CB LEU A 3 -5.294 17.833 18.872 1.00 0.00 C ATOM 29 CG LEU A 3 -5.283 19.110 19.718 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.770 18.793 21.134 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.857 19.663 19.782 1.00 0.00 C ATOM 0 H LEU A 3 -7.832 17.216 20.472 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.385 18.201 18.497 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.700 17.059 19.358 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.836 18.025 17.902 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.943 19.850 19.266 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.761 19.703 21.734 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.785 18.397 21.090 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.111 18.053 21.588 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.846 20.572 20.383 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.199 18.921 20.234 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.509 19.891 18.774 1.00 0.00 H new ATOM 43 N GLY A 4 -5.736 15.645 17.269 1.00 50.00 N ATOM 44 CA GLY A 4 -5.695 14.703 16.155 1.00 50.00 C ATOM 45 C GLY A 4 -4.437 13.843 16.212 1.00 50.00 C ATOM 46 O GLY A 4 -3.595 14.016 17.093 1.00 50.00 O ATOM 0 H GLY A 4 -4.893 15.664 17.843 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -6.578 14.064 16.182 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -5.724 15.248 15.212 1.00 50.00 H new ATOM 50 N SER A 5 -4.317 12.918 15.265 1.00 50.00 N ATOM 51 CA SER A 5 -3.156 12.037 15.214 1.00 50.00 C ATOM 52 C SER A 5 -1.944 12.779 14.660 1.00 50.00 C ATOM 53 O SER A 5 -2.084 13.810 14.003 1.00 50.00 O ATOM 54 CB SER A 5 -3.460 10.823 14.335 1.00 50.00 C ATOM 55 OG SER A 5 -3.463 11.221 12.970 1.00 50.00 O ATOM 0 H SER A 5 -5.004 12.760 14.528 1.00 50.00 H new ATOM 0 HA SER A 5 -2.931 11.704 16.227 1.00 50.00 H new ATOM 0 HB2 SER A 5 -2.713 10.046 14.498 1.00 50.00 H new ATOM 0 HB3 SER A 5 -4.427 10.398 14.604 1.00 50.00 H new ATOM 0 HG SER A 5 -3.656 10.445 12.403 1.00 50.00 H new ATOM 61 N ASP A 6 -0.755 12.249 14.930 1.00 50.00 N ATOM 62 CA ASP A 6 0.475 12.871 14.451 1.00 50.00 C ATOM 63 C ASP A 6 0.862 12.317 13.083 1.00 50.00 C ATOM 64 O ASP A 6 1.944 12.604 12.571 1.00 50.00 O ATOM 65 CB ASP A 6 1.610 12.622 15.447 1.00 50.00 C ATOM 66 CG ASP A 6 1.919 11.132 15.525 1.00 50.00 C ATOM 67 OD1 ASP A 6 1.060 10.349 15.158 1.00 50.00 O ATOM 68 OD2 ASP A 6 3.010 10.794 15.957 1.00 50.00 O ATOM 0 H ASP A 6 -0.617 11.397 15.474 1.00 50.00 H new ATOM 0 HA ASP A 6 0.303 13.943 14.358 1.00 50.00 H new ATOM 0 HB2 ASP A 6 2.501 13.171 15.140 1.00 50.00 H new ATOM 0 HB3 ASP A 6 1.329 12.995 16.432 1.00 50.00 H new ATOM 73 N THR A 7 -0.032 11.523 12.493 1.00 50.00 N ATOM 74 CA THR A 7 0.223 10.935 11.180 1.00 50.00 C ATOM 75 C THR A 7 -0.886 11.292 10.200 1.00 50.00 C ATOM 76 O THR A 7 -1.930 11.817 10.586 1.00 50.00 O ATOM 77 CB THR A 7 0.325 9.411 11.282 1.00 50.00 C ATOM 78 OG1 THR A 7 -0.951 8.877 11.608 1.00 50.00 O ATOM 79 CG2 THR A 7 1.335 9.024 12.366 1.00 50.00 C ATOM 0 H THR A 7 -0.933 11.274 12.901 1.00 50.00 H new ATOM 0 HA THR A 7 1.168 11.340 10.817 1.00 50.00 H new ATOM 0 HB THR A 7 0.660 9.008 10.326 1.00 50.00 H new ATOM 0 HG1 THR A 7 -0.890 7.901 11.673 1.00 50.00 H new ATOM 0 HG21 THR A 7 1.401 7.938 12.431 1.00 50.00 H new ATOM 0 HG22 THR A 7 2.314 9.432 12.114 1.00 50.00 H new ATOM 0 HG23 THR A 7 1.011 9.426 13.326 1.00 50.00 H new ATOM 87 N LYS A 8 -0.645 10.993 8.930 1.00 25.00 N ATOM 88 CA LYS A 8 -1.613 11.270 7.876 1.00 25.00 C ATOM 89 C LYS A 8 -2.210 9.961 7.360 1.00 25.00 C ATOM 90 O LYS A 8 -1.926 8.887 7.892 1.00 25.00 O ATOM 91 CB LYS A 8 -0.957 12.050 6.725 1.00 50.00 C ATOM 92 CG LYS A 8 0.524 11.659 6.574 1.00 50.00 C ATOM 93 CD LYS A 8 0.648 10.366 5.761 1.00 50.00 C ATOM 94 CE LYS A 8 0.135 10.592 4.334 1.00 50.00 C ATOM 95 NZ LYS A 8 0.972 9.817 3.376 1.00 50.00 N ATOM 0 H LYS A 8 0.217 10.556 8.604 1.00 25.00 H new ATOM 0 HA LYS A 8 -2.412 11.885 8.290 1.00 25.00 H new ATOM 0 HB2 LYS A 8 -1.488 11.849 5.794 1.00 50.00 H new ATOM 0 HB3 LYS A 8 -1.038 13.121 6.913 1.00 50.00 H new ATOM 0 HG2 LYS A 8 1.071 12.462 6.080 1.00 50.00 H new ATOM 0 HG3 LYS A 8 0.974 11.524 7.557 1.00 50.00 H new ATOM 0 HD2 LYS A 8 1.688 10.041 5.735 1.00 50.00 H new ATOM 0 HD3 LYS A 8 0.078 9.570 6.239 1.00 50.00 H new ATOM 0 HE2 LYS A 8 -0.907 10.281 4.257 1.00 50.00 H new ATOM 0 HE3 LYS A 8 0.170 11.653 4.088 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 0.624 9.970 2.408 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 1.960 10.134 3.443 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 0.917 8.805 3.607 1.00 50.00 H new ATOM 109 N LEU A 9 -3.047 10.057 6.333 1.00 16.66 N ATOM 110 CA LEU A 9 -3.688 8.872 5.768 1.00 16.66 C ATOM 111 C LEU A 9 -2.628 7.908 5.242 1.00 16.66 C ATOM 112 O LEU A 9 -1.463 8.276 5.114 1.00 16.66 O ATOM 113 CB LEU A 9 -4.625 9.286 4.625 1.00 25.00 C ATOM 114 CG LEU A 9 -5.126 10.721 4.860 1.00 25.00 C ATOM 115 CD1 LEU A 9 -4.184 11.717 4.172 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.537 10.875 4.286 1.00 50.00 C ATOM 0 H LEU A 9 -3.297 10.934 5.877 1.00 16.66 H new ATOM 0 HA LEU A 9 -4.267 8.374 6.546 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -4.100 9.225 3.672 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -5.470 8.600 4.568 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.146 10.922 5.931 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -4.542 12.733 4.341 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.180 11.613 4.584 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -4.159 11.514 3.101 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -6.889 11.893 4.454 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.519 10.669 3.216 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -7.209 10.173 4.779 1.00 50.00 H new ATOM 128 N TYR A 10 -3.017 6.668 4.952 1.00 25.00 N ATOM 129 CA TYR A 10 -2.059 5.694 4.464 1.00 25.00 C ATOM 130 C TYR A 10 -2.022 5.739 2.942 1.00 25.00 C ATOM 131 O TYR A 10 -1.066 6.234 2.344 1.00 25.00 O ATOM 132 CB TYR A 10 -2.486 4.325 4.983 1.00 25.00 C ATOM 133 CG TYR A 10 -2.956 4.505 6.410 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.265 4.935 6.667 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.076 4.277 7.473 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.692 5.127 7.989 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.501 4.472 8.792 1.00 25.00 C ATOM 138 CZ TYR A 10 -3.809 4.897 9.050 1.00 25.00 C ATOM 139 OH TYR A 10 -4.228 5.091 10.351 1.00 25.00 O ATOM 0 H TYR A 10 -3.973 6.324 5.046 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.051 5.910 4.819 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.284 3.913 4.366 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.654 3.622 4.939 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.944 5.118 5.848 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.066 3.950 7.275 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.702 5.452 8.188 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -1.819 4.294 9.611 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.493 4.886 10.966 1.00 25.00 H new ATOM 149 N CYS A 11 -3.085 5.252 2.330 1.00 16.66 N ATOM 150 CA CYS A 11 -3.212 5.262 0.883 1.00 16.66 C ATOM 151 C CYS A 11 -2.715 6.579 0.307 1.00 16.66 C ATOM 152 O CYS A 11 -3.311 7.634 0.525 1.00 16.66 O ATOM 153 CB CYS A 11 -4.679 5.047 0.511 1.00 16.66 C ATOM 154 SG CYS A 11 -4.976 5.402 -1.267 1.00 16.66 S ATOM 0 H CYS A 11 -3.881 4.840 2.817 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.603 4.460 0.465 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.965 4.019 0.731 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.310 5.692 1.123 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.784 4.510 -1.759 1.00 16.66 H new ATOM 159 N ILE A 12 -1.623 6.498 -0.438 1.00 16.66 N ATOM 160 CA ILE A 12 -1.038 7.673 -1.065 1.00 16.66 C ATOM 161 C ILE A 12 -2.105 8.399 -1.875 1.00 16.66 C ATOM 162 O ILE A 12 -1.886 9.493 -2.395 1.00 16.66 O ATOM 163 CB ILE A 12 0.109 7.217 -1.975 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.469 6.639 -3.277 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.913 6.128 -1.253 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.660 6.102 -4.161 1.00 50.00 C ATOM 0 H ILE A 12 -1.123 5.628 -0.623 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.652 8.357 -0.309 1.00 16.66 H new ATOM 0 HB ILE A 12 0.754 8.064 -2.208 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.174 5.840 -3.048 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.024 7.410 -3.811 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.732 5.796 -1.892 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.317 6.530 -0.324 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.262 5.283 -1.030 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.240 5.695 -5.081 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.348 6.912 -4.404 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.197 5.317 -3.629 1.00 50.00 H new ATOM 178 N CYS A 13 -3.258 7.754 -1.977 1.00 16.66 N ATOM 179 CA CYS A 13 -4.384 8.286 -2.720 1.00 16.66 C ATOM 180 C CYS A 13 -5.155 9.308 -1.884 1.00 16.66 C ATOM 181 O CYS A 13 -6.209 9.789 -2.296 1.00 16.66 O ATOM 182 CB CYS A 13 -5.306 7.130 -3.140 1.00 16.66 C ATOM 183 SG CYS A 13 -5.050 5.681 -2.035 1.00 16.66 S ATOM 0 H CYS A 13 -3.436 6.847 -1.546 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.013 8.796 -3.609 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.347 7.451 -3.096 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.102 6.849 -4.173 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.901 5.132 -2.298 1.00 16.66 H new ATOM 188 N LYS A 14 -4.611 9.639 -0.714 1.00 16.66 N ATOM 189 CA LYS A 14 -5.234 10.619 0.178 1.00 16.66 C ATOM 190 C LYS A 14 -6.560 10.113 0.744 1.00 16.66 C ATOM 191 O LYS A 14 -7.590 10.774 0.604 1.00 16.66 O ATOM 192 CB LYS A 14 -5.472 11.935 -0.566 1.00 25.00 C ATOM 193 CG LYS A 14 -4.141 12.479 -1.087 1.00 25.00 C ATOM 194 CD LYS A 14 -4.373 13.842 -1.742 1.00 25.00 C ATOM 195 CE LYS A 14 -3.075 14.328 -2.392 1.00 25.00 C ATOM 196 NZ LYS A 14 -3.384 15.408 -3.371 1.00 25.00 N ATOM 0 H LYS A 14 -3.740 9.243 -0.360 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.548 10.780 1.010 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -6.161 11.776 -1.396 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.938 12.662 0.100 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.428 12.573 -0.268 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.709 11.785 -1.808 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -5.161 13.767 -2.492 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -4.710 14.562 -0.996 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -2.390 14.699 -1.629 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -2.575 13.500 -2.894 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -2.503 15.739 -3.813 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -4.022 15.039 -4.105 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -3.843 16.201 -2.879 1.00 25.00 H new ATOM 210 N THR A 15 -6.534 8.954 1.398 1.00 25.00 N ATOM 211 CA THR A 15 -7.750 8.399 1.992 1.00 25.00 C ATOM 212 C THR A 15 -7.403 7.549 3.224 1.00 25.00 C ATOM 213 O THR A 15 -6.458 6.762 3.187 1.00 25.00 O ATOM 214 CB THR A 15 -8.496 7.545 0.955 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.796 7.590 -0.280 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.914 8.087 0.754 1.00 50.00 C ATOM 0 H THR A 15 -5.697 8.387 1.530 1.00 25.00 H new ATOM 0 HA THR A 15 -8.394 9.221 2.306 1.00 25.00 H new ATOM 0 HB THR A 15 -8.553 6.516 1.311 1.00 50.00 H new ATOM 0 HG1 THR A 15 -8.268 7.045 -0.944 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.436 7.476 0.017 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.454 8.054 1.701 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.863 9.117 0.401 1.00 50.00 H new ATOM 224 N PRO A 16 -8.139 7.688 4.310 1.00 50.00 N ATOM 225 CA PRO A 16 -7.878 6.904 5.561 1.00 50.00 C ATOM 226 C PRO A 16 -7.996 5.398 5.332 1.00 50.00 C ATOM 227 O PRO A 16 -8.672 4.955 4.404 1.00 50.00 O ATOM 228 CB PRO A 16 -8.957 7.386 6.546 1.00 50.00 C ATOM 229 CG PRO A 16 -9.482 8.667 5.984 1.00 50.00 C ATOM 230 CD PRO A 16 -9.290 8.593 4.472 1.00 50.00 C ATOM 0 HA PRO A 16 -6.864 7.063 5.927 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.753 6.648 6.645 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.538 7.539 7.541 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.535 8.797 6.235 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -8.947 9.521 6.401 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -10.178 8.204 3.974 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.090 9.576 4.045 1.00 50.00 H new ATOM 238 N TYR A 17 -7.343 4.612 6.189 1.00 25.00 N ATOM 239 CA TYR A 17 -7.401 3.165 6.062 1.00 25.00 C ATOM 240 C TYR A 17 -8.838 2.697 6.165 1.00 25.00 C ATOM 241 O TYR A 17 -9.644 3.279 6.889 1.00 25.00 O ATOM 242 CB TYR A 17 -6.597 2.487 7.165 1.00 25.00 C ATOM 243 CG TYR A 17 -6.403 1.034 6.819 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.440 0.120 7.029 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.185 0.600 6.288 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.256 -1.228 6.711 1.00 25.00 C ATOM 247 CE2 TYR A 17 -5.002 -0.748 5.968 1.00 50.00 C ATOM 248 CZ TYR A 17 -6.038 -1.663 6.181 1.00 50.00 C ATOM 249 OH TYR A 17 -5.856 -2.997 5.874 1.00 50.00 O ATOM 0 H TYR A 17 -6.777 4.952 6.966 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.981 2.899 5.092 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.630 2.977 7.280 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.117 2.579 8.119 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.382 0.456 7.437 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.385 1.307 6.125 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.056 -1.935 6.875 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.061 -1.083 5.557 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.143 -3.085 5.207 1.00 50.00 H new ATOM 259 N ASP A 18 -9.149 1.646 5.434 1.00 25.00 N ATOM 260 CA ASP A 18 -10.499 1.100 5.442 1.00 25.00 C ATOM 261 C ASP A 18 -10.479 -0.425 5.396 1.00 25.00 C ATOM 262 O ASP A 18 -10.089 -1.018 4.396 1.00 25.00 O ATOM 263 CB ASP A 18 -11.263 1.645 4.239 1.00 50.00 C ATOM 264 CG ASP A 18 -11.643 3.105 4.468 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.544 3.555 5.597 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.032 3.753 3.509 1.00 50.00 O ATOM 0 H ASP A 18 -8.493 1.152 4.829 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.992 1.400 6.367 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.651 1.558 3.341 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.161 1.051 4.071 1.00 50.00 H new ATOM 271 N GLU A 19 -10.918 -1.056 6.481 1.00 25.00 N ATOM 272 CA GLU A 19 -10.952 -2.514 6.541 1.00 25.00 C ATOM 273 C GLU A 19 -11.754 -3.067 5.372 1.00 25.00 C ATOM 274 O GLU A 19 -11.587 -4.222 4.979 1.00 25.00 O ATOM 275 CB GLU A 19 -11.568 -2.977 7.860 1.00 50.00 C ATOM 276 CG GLU A 19 -10.678 -2.535 9.023 1.00 50.00 C ATOM 277 CD GLU A 19 -11.245 -3.054 10.340 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.358 -3.557 10.326 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.561 -2.941 11.343 1.00 50.00 O ATOM 0 H GLU A 19 -11.252 -0.587 7.323 1.00 25.00 H new ATOM 0 HA GLU A 19 -9.930 -2.888 6.480 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.568 -2.558 7.974 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.675 -4.062 7.862 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.665 -2.912 8.880 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.613 -1.447 9.049 1.00 50.00 H new ATOM 286 N SER A 20 -12.600 -2.222 4.800 1.00 50.00 N ATOM 287 CA SER A 20 -13.399 -2.620 3.647 1.00 50.00 C ATOM 288 C SER A 20 -12.469 -2.722 2.458 1.00 50.00 C ATOM 289 O SER A 20 -12.647 -3.536 1.552 1.00 50.00 O ATOM 290 CB SER A 20 -14.496 -1.590 3.372 1.00 50.00 C ATOM 291 OG SER A 20 -15.286 -1.423 4.541 1.00 50.00 O ATOM 0 H SER A 20 -12.751 -1.263 5.112 1.00 50.00 H new ATOM 0 HA SER A 20 -13.884 -3.577 3.838 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.052 -0.638 3.080 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.120 -1.919 2.541 1.00 50.00 H new ATOM 0 HG SER A 20 -15.989 -0.762 4.369 1.00 50.00 H new ATOM 297 N LYS A 21 -11.453 -1.881 2.517 1.00 16.66 N ATOM 298 CA LYS A 21 -10.417 -1.816 1.514 1.00 16.66 C ATOM 299 C LYS A 21 -9.228 -2.591 2.023 1.00 16.66 C ATOM 300 O LYS A 21 -9.023 -2.703 3.230 1.00 16.66 O ATOM 301 CB LYS A 21 -10.068 -0.353 1.278 1.00 16.66 C ATOM 302 CG LYS A 21 -9.797 -0.128 -0.211 1.00 16.66 C ATOM 303 CD LYS A 21 -10.286 1.270 -0.638 1.00 25.00 C ATOM 304 CE LYS A 21 -11.696 1.163 -1.227 1.00 50.00 C ATOM 305 NZ LYS A 21 -12.265 2.529 -1.405 1.00 50.00 N ATOM 0 H LYS A 21 -11.326 -1.214 3.278 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.741 -2.249 0.568 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.886 0.286 1.610 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.191 -0.078 1.864 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -8.730 -0.225 -0.412 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -10.303 -0.893 -0.800 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -10.289 1.943 0.219 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -9.604 1.696 -1.375 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -11.663 0.643 -2.185 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -12.334 0.575 -0.567 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -13.222 2.457 -1.805 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -12.310 3.009 -0.484 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -11.660 3.075 -2.051 1.00 50.00 H new ATOM 319 N PHE A 22 -8.464 -3.157 1.117 1.00 16.66 N ATOM 320 CA PHE A 22 -7.318 -3.937 1.522 1.00 16.66 C ATOM 321 C PHE A 22 -6.046 -3.215 1.194 1.00 16.66 C ATOM 322 O PHE A 22 -5.988 -2.420 0.255 1.00 16.66 O ATOM 323 CB PHE A 22 -7.324 -5.261 0.837 1.00 16.66 C ATOM 324 CG PHE A 22 -7.141 -4.996 -0.612 1.00 16.66 C ATOM 325 CD1 PHE A 22 -5.856 -4.905 -1.133 1.00 16.66 C ATOM 326 CD2 PHE A 22 -8.252 -4.786 -1.419 1.00 16.66 C ATOM 327 CE1 PHE A 22 -5.672 -4.600 -2.472 1.00 16.66 C ATOM 328 CE2 PHE A 22 -8.080 -4.490 -2.763 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.790 -4.390 -3.298 1.00 16.66 C ATOM 0 H PHE A 22 -8.612 -3.094 0.110 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.375 -4.087 2.600 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.524 -5.897 1.218 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.262 -5.786 1.018 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -5.001 -5.072 -0.495 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -9.246 -4.853 -1.001 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -4.675 -4.524 -2.879 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -8.941 -4.337 -3.397 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.654 -4.152 -4.343 1.00 16.66 H new ATOM 339 N TYR A 23 -5.037 -3.473 1.995 1.00 16.66 N ATOM 340 CA TYR A 23 -3.774 -2.809 1.815 1.00 16.66 C ATOM 341 C TYR A 23 -2.604 -3.741 1.732 1.00 16.66 C ATOM 342 O TYR A 23 -2.645 -4.914 2.104 1.00 16.66 O ATOM 343 CB TYR A 23 -3.543 -1.863 2.976 1.00 16.66 C ATOM 344 CG TYR A 23 -4.724 -0.943 3.042 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.970 -1.432 3.421 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.580 0.389 2.687 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.065 -0.581 3.453 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.667 1.246 2.713 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.921 0.765 3.100 1.00 50.00 C ATOM 350 OH TYR A 23 -8.009 1.613 3.139 1.00 50.00 O ATOM 0 H TYR A 23 -5.069 -4.134 2.771 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.837 -2.285 0.861 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.435 -2.418 3.908 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.622 -1.297 2.833 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.085 -2.472 3.690 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.612 0.762 2.388 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.032 -0.959 3.751 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.546 2.283 2.435 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.703 2.541 3.069 1.00 50.00 H new ATOM 360 N ILE A 24 -1.547 -3.128 1.282 1.00 16.66 N ATOM 361 CA ILE A 24 -0.250 -3.759 1.154 1.00 16.66 C ATOM 362 C ILE A 24 0.718 -2.848 1.877 1.00 16.66 C ATOM 363 O ILE A 24 0.742 -1.643 1.628 1.00 16.66 O ATOM 364 CB ILE A 24 0.146 -3.941 -0.315 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.108 -2.592 -1.053 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.804 -4.937 -0.987 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.227 -1.863 -0.826 1.00 16.66 C ATOM 0 H ILE A 24 -1.556 -2.152 0.985 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.253 -4.761 1.582 1.00 16.66 H new ATOM 0 HB ILE A 24 1.163 -4.330 -0.360 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.930 -1.964 -0.708 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.258 -2.756 -2.120 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.519 -5.064 -2.031 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.745 -5.898 -0.476 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.825 -4.559 -0.933 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.219 -0.914 -1.362 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.046 -2.481 -1.194 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.363 -1.677 0.239 1.00 16.66 H new ATOM 379 N GLY A 25 1.441 -3.387 2.837 1.00 16.66 N ATOM 380 CA GLY A 25 2.307 -2.554 3.646 1.00 16.66 C ATOM 381 C GLY A 25 3.711 -2.342 3.099 1.00 16.66 C ATOM 382 O GLY A 25 4.461 -3.285 2.849 1.00 16.66 O ATOM 0 H GLY A 25 1.448 -4.379 3.074 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.833 -1.580 3.769 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.386 -2.998 4.638 1.00 16.66 H new ATOM 386 N CYS A 26 4.064 -1.062 3.005 1.00 16.66 N ATOM 387 CA CYS A 26 5.381 -0.634 2.591 1.00 16.66 C ATOM 388 C CYS A 26 6.401 -1.434 3.403 1.00 16.66 C ATOM 389 O CYS A 26 6.384 -1.389 4.634 1.00 16.66 O ATOM 390 CB CYS A 26 5.482 0.867 2.930 1.00 16.66 C ATOM 391 SG CYS A 26 6.463 1.819 1.689 1.00 16.66 S ATOM 0 H CYS A 26 3.431 -0.291 3.218 1.00 16.66 H new ATOM 0 HA CYS A 26 5.564 -0.792 1.528 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.479 1.288 2.993 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.939 0.982 3.913 1.00 16.66 H new ATOM 396 N ASP A 27 7.271 -2.174 2.733 1.00 16.66 N ATOM 397 CA ASP A 27 8.254 -2.975 3.445 1.00 16.66 C ATOM 398 C ASP A 27 9.163 -2.070 4.241 1.00 16.66 C ATOM 399 O ASP A 27 9.625 -2.417 5.328 1.00 16.66 O ATOM 400 CB ASP A 27 9.080 -3.811 2.466 1.00 25.00 C ATOM 401 CG ASP A 27 9.976 -4.775 3.234 1.00 25.00 C ATOM 402 OD1 ASP A 27 9.870 -4.813 4.448 1.00 25.00 O ATOM 403 OD2 ASP A 27 10.756 -5.463 2.596 1.00 25.00 O ATOM 0 H ASP A 27 7.317 -2.237 1.716 1.00 16.66 H new ATOM 0 HA ASP A 27 7.731 -3.652 4.121 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.419 -4.367 1.801 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.687 -3.158 1.839 1.00 25.00 H new ATOM 408 N ARG A 28 9.416 -0.902 3.677 1.00 16.66 N ATOM 409 CA ARG A 28 10.275 0.075 4.310 1.00 16.66 C ATOM 410 C ARG A 28 9.495 1.322 4.722 1.00 16.66 C ATOM 411 O ARG A 28 9.899 2.023 5.649 1.00 16.66 O ATOM 412 CB ARG A 28 11.393 0.464 3.336 1.00 16.66 C ATOM 413 CG ARG A 28 11.816 1.911 3.594 1.00 16.66 C ATOM 414 CD ARG A 28 12.880 2.330 2.586 1.00 50.00 C ATOM 415 NE ARG A 28 13.552 3.545 3.036 1.00 50.00 N ATOM 416 CZ ARG A 28 12.910 4.708 3.085 1.00 50.00 C ATOM 417 NH1 ARG A 28 11.658 4.780 2.722 1.00 50.00 N ATOM 418 NH2 ARG A 28 13.532 5.779 3.496 1.00 50.00 N ATOM 0 H ARG A 28 9.035 -0.609 2.777 1.00 16.66 H new ATOM 0 HA ARG A 28 10.696 -0.369 5.212 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.246 -0.203 3.460 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.049 0.353 2.308 1.00 16.66 H new ATOM 0 HG2 ARG A 28 10.951 2.570 3.518 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.204 2.010 4.608 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.608 1.528 2.461 1.00 50.00 H new ATOM 0 HD3 ARG A 28 12.421 2.499 1.612 1.00 50.00 H new ATOM 0 HE ARG A 28 14.531 3.501 3.318 1.00 50.00 H new ATOM 0 HH11 ARG A 28 11.171 3.943 2.400 1.00 50.00 H new ATOM 0 HH12 ARG A 28 11.167 5.673 2.760 1.00 50.00 H new ATOM 0 HH21 ARG A 28 14.510 5.723 3.779 1.00 50.00 H new ATOM 0 HH22 ARG A 28 13.040 6.672 3.534 1.00 50.00 H new ATOM 432 N CYS A 29 8.406 1.632 4.016 1.00 16.66 N ATOM 433 CA CYS A 29 7.656 2.828 4.333 1.00 16.66 C ATOM 434 C CYS A 29 6.564 2.556 5.366 1.00 16.66 C ATOM 435 O CYS A 29 5.737 3.422 5.645 1.00 16.66 O ATOM 436 CB CYS A 29 7.058 3.418 3.052 1.00 16.66 C ATOM 437 SG CYS A 29 6.991 2.164 1.664 1.00 16.66 S ATOM 0 H CYS A 29 8.038 1.081 3.241 1.00 16.66 H new ATOM 0 HA CYS A 29 8.341 3.551 4.776 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.052 3.785 3.257 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.652 4.276 2.737 1.00 16.66 H new ATOM 0 HG CYS A 29 6.512 2.726 0.594 1.00 16.66 H new ATOM 442 N GLN A 30 6.578 1.351 5.928 1.00 16.66 N ATOM 443 CA GLN A 30 5.602 0.952 6.941 1.00 16.66 C ATOM 444 C GLN A 30 4.255 1.656 6.749 1.00 16.66 C ATOM 445 O GLN A 30 3.692 2.203 7.695 1.00 16.66 O ATOM 446 CB GLN A 30 6.166 1.252 8.337 1.00 16.66 C ATOM 447 CG GLN A 30 6.056 2.751 8.666 1.00 16.66 C ATOM 448 CD GLN A 30 7.218 3.181 9.558 1.00 16.66 C ATOM 449 OE1 GLN A 30 7.271 2.814 10.732 1.00 16.66 O ATOM 450 NE2 GLN A 30 8.158 3.942 9.067 1.00 16.66 N ATOM 0 H GLN A 30 7.259 0.628 5.698 1.00 16.66 H new ATOM 0 HA GLN A 30 5.423 -0.118 6.836 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.625 0.671 9.084 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.210 0.941 8.386 1.00 16.66 H new ATOM 0 HG2 GLN A 30 6.060 3.334 7.745 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.109 2.952 9.167 1.00 16.66 H new ATOM 0 HE21 GLN A 30 8.113 4.245 8.094 1.00 16.66 H new ATOM 0 HE22 GLN A 30 8.938 4.233 9.656 1.00 16.66 H new ATOM 459 N ASN A 31 3.735 1.631 5.522 1.00 16.66 N ATOM 460 CA ASN A 31 2.455 2.268 5.231 1.00 16.66 C ATOM 461 C ASN A 31 1.563 1.309 4.453 1.00 16.66 C ATOM 462 O ASN A 31 2.037 0.292 3.958 1.00 16.66 O ATOM 463 CB ASN A 31 2.698 3.541 4.428 1.00 16.66 C ATOM 464 CG ASN A 31 1.856 4.690 4.978 1.00 16.66 C ATOM 465 OD1 ASN A 31 1.232 5.426 4.215 1.00 50.00 O ATOM 466 ND2 ASN A 31 1.806 4.889 6.268 1.00 50.00 N ATOM 0 H ASN A 31 4.177 1.180 4.721 1.00 16.66 H new ATOM 0 HA ASN A 31 1.953 2.525 6.164 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.755 3.806 4.466 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.450 3.370 3.380 1.00 16.66 H new ATOM 0 HD21 ASN A 31 1.249 5.656 6.645 1.00 50.00 H new ATOM 0 HD22 ASN A 31 2.324 4.277 6.899 1.00 50.00 H new ATOM 473 N TRP A 32 0.271 1.621 4.365 1.00 16.66 N ATOM 474 CA TRP A 32 -0.671 0.742 3.664 1.00 16.66 C ATOM 475 C TRP A 32 -1.560 1.530 2.706 1.00 16.66 C ATOM 476 O TRP A 32 -2.129 2.552 3.077 1.00 16.66 O ATOM 477 CB TRP A 32 -1.536 0.040 4.716 1.00 16.66 C ATOM 478 CG TRP A 32 -0.973 0.429 5.996 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.388 1.419 6.785 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.178 -0.124 6.580 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.521 1.515 7.855 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.472 0.564 7.758 1.00 16.66 C ATOM 483 CE3 TRP A 32 0.985 -1.167 6.175 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.567 0.222 8.513 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.081 -1.523 6.921 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.376 -0.827 8.086 1.00 16.66 C ATOM 0 H TRP A 32 -0.146 2.463 4.763 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.114 0.016 3.072 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.579 0.346 4.636 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.511 -1.042 4.588 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.255 2.041 6.616 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.604 2.194 8.611 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.754 -1.705 5.268 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.796 0.758 9.422 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.711 -2.341 6.603 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.243 -1.103 8.667 1.00 16.66 H new ATOM 497 N TYR A 33 -1.696 1.042 1.479 1.00 16.66 N ATOM 498 CA TYR A 33 -2.548 1.715 0.491 1.00 16.66 C ATOM 499 C TYR A 33 -3.501 0.727 -0.179 1.00 16.66 C ATOM 500 O TYR A 33 -3.121 -0.418 -0.432 1.00 16.66 O ATOM 501 CB TYR A 33 -1.676 2.333 -0.610 1.00 16.66 C ATOM 502 CG TYR A 33 -0.275 2.534 -0.103 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.058 3.668 0.644 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.695 1.571 -0.385 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.360 3.836 1.110 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.996 1.738 0.077 1.00 16.66 C ATOM 507 CZ TYR A 33 2.332 2.876 0.831 1.00 50.00 C ATOM 508 OH TYR A 33 3.610 3.051 1.310 1.00 50.00 O ATOM 0 H TYR A 33 -1.237 0.196 1.142 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.119 2.480 1.017 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.665 1.683 -1.485 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.097 3.287 -0.927 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.694 4.413 0.860 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.435 0.696 -0.962 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.617 4.711 1.688 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.747 0.994 -0.143 1.00 16.66 H new ATOM 0 HH TYR A 33 3.725 3.979 1.603 1.00 50.00 H new ATOM 518 N HIS A 34 -4.724 1.174 -0.521 1.00 16.66 N ATOM 519 CA HIS A 34 -5.627 0.306 -1.231 1.00 16.66 C ATOM 520 C HIS A 34 -4.878 -0.172 -2.463 1.00 16.66 C ATOM 521 O HIS A 34 -4.133 0.600 -3.078 1.00 16.66 O ATOM 522 CB HIS A 34 -6.890 1.060 -1.675 1.00 16.66 C ATOM 523 CG HIS A 34 -7.165 2.226 -0.756 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.810 3.534 -1.073 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.836 2.304 0.434 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.294 4.325 -0.093 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.921 3.624 0.848 1.00 16.66 N ATOM 0 H HIS A 34 -5.084 2.106 -0.316 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.942 -0.517 -0.590 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.766 1.417 -2.697 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.743 0.382 -1.676 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -6.283 3.837 -1.892 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.241 1.460 0.972 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.185 5.399 -0.075 1.00 16.66 H new ATOM 536 N GLY A 35 -5.036 -1.425 -2.814 1.00 16.66 N ATOM 537 CA GLY A 35 -4.317 -1.939 -3.963 1.00 16.66 C ATOM 538 C GLY A 35 -4.327 -0.949 -5.115 1.00 16.66 C ATOM 539 O GLY A 35 -3.273 -0.547 -5.607 1.00 16.66 O ATOM 0 H GLY A 35 -5.639 -2.096 -2.338 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.288 -2.160 -3.680 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.767 -2.878 -4.285 1.00 16.66 H new ATOM 543 N ARG A 36 -5.512 -0.551 -5.538 1.00 16.66 N ATOM 544 CA ARG A 36 -5.624 0.399 -6.629 1.00 16.66 C ATOM 545 C ARG A 36 -5.167 1.769 -6.179 1.00 16.66 C ATOM 546 O ARG A 36 -4.838 2.624 -7.001 1.00 16.66 O ATOM 547 CB ARG A 36 -7.064 0.467 -7.144 1.00 16.66 C ATOM 548 CG ARG A 36 -8.017 0.868 -6.001 1.00 16.66 C ATOM 549 CD ARG A 36 -8.630 -0.377 -5.341 1.00 50.00 C ATOM 550 NE ARG A 36 -7.860 -0.763 -4.165 1.00 50.00 N ATOM 551 CZ ARG A 36 -8.374 -1.576 -3.248 1.00 50.00 C ATOM 552 NH1 ARG A 36 -9.587 -2.033 -3.390 1.00 50.00 N ATOM 553 NH2 ARG A 36 -7.667 -1.915 -2.204 1.00 50.00 N ATOM 0 H ARG A 36 -6.401 -0.866 -5.149 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.983 0.062 -7.443 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.134 1.190 -7.957 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.359 -0.500 -7.551 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.474 1.450 -5.256 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -8.810 1.507 -6.390 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -9.662 -0.174 -5.056 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -8.652 -1.201 -6.055 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.913 -0.404 -4.044 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -10.140 -1.766 -4.204 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.982 -2.657 -2.687 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -6.719 -1.556 -2.092 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -8.063 -2.539 -1.501 1.00 50.00 H new ATOM 567 N CYS A 37 -5.147 1.980 -4.874 1.00 16.66 N ATOM 568 CA CYS A 37 -4.726 3.262 -4.358 1.00 16.66 C ATOM 569 C CYS A 37 -3.399 3.636 -4.995 1.00 16.66 C ATOM 570 O CYS A 37 -3.097 4.811 -5.196 1.00 16.66 O ATOM 571 CB CYS A 37 -4.570 3.207 -2.840 1.00 16.66 C ATOM 572 SG CYS A 37 -4.893 4.860 -2.118 1.00 16.66 S ATOM 0 H CYS A 37 -5.412 1.293 -4.168 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.482 4.010 -4.598 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.262 2.476 -2.421 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.564 2.878 -2.581 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.868 4.777 -1.262 1.00 16.66 H new ATOM 577 N VAL A 38 -2.615 2.610 -5.309 1.00 16.66 N ATOM 578 CA VAL A 38 -1.311 2.814 -5.928 1.00 16.66 C ATOM 579 C VAL A 38 -1.259 2.153 -7.303 1.00 16.66 C ATOM 580 O VAL A 38 -0.188 2.008 -7.893 1.00 16.66 O ATOM 581 CB VAL A 38 -0.221 2.264 -5.006 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.523 2.726 -3.591 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.210 0.738 -5.024 1.00 16.66 C ATOM 0 H VAL A 38 -2.859 1.633 -5.146 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.142 3.881 -6.073 1.00 16.66 H new ATOM 0 HB VAL A 38 0.750 2.625 -5.347 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.241 2.346 -2.913 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.529 3.815 -3.557 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.499 2.349 -3.285 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.574 0.372 -4.361 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.176 0.363 -4.686 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.020 0.387 -6.038 1.00 16.66 H new ATOM 593 N GLY A 39 -2.429 1.773 -7.816 1.00 16.66 N ATOM 594 CA GLY A 39 -2.508 1.151 -9.135 1.00 16.66 C ATOM 595 C GLY A 39 -1.920 -0.249 -9.122 1.00 16.66 C ATOM 596 O GLY A 39 -1.127 -0.605 -9.994 1.00 16.66 O ATOM 0 H GLY A 39 -3.326 1.884 -7.343 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.548 1.108 -9.457 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.975 1.765 -9.861 1.00 16.66 H new ATOM 600 N ILE A 40 -2.291 -1.034 -8.119 1.00 16.66 N ATOM 601 CA ILE A 40 -1.767 -2.389 -7.993 1.00 16.66 C ATOM 602 C ILE A 40 -2.867 -3.434 -8.146 1.00 16.66 C ATOM 603 O ILE A 40 -4.056 -3.115 -8.120 1.00 16.66 O ATOM 604 CB ILE A 40 -1.082 -2.544 -6.631 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.264 -3.245 -6.825 1.00 16.66 C ATOM 606 CG2 ILE A 40 -1.964 -3.361 -5.676 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.781 -3.751 -5.482 1.00 16.66 C ATOM 0 H ILE A 40 -2.946 -0.760 -7.387 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.045 -2.552 -8.793 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.925 -1.558 -6.194 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.154 -4.078 -7.520 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.984 -2.555 -7.266 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.462 -3.461 -4.714 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.918 -2.852 -5.537 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.139 -4.350 -6.099 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.740 -4.249 -5.626 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.908 -2.910 -4.801 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.065 -4.456 -5.059 1.00 16.66 H new ATOM 619 N LEU A 41 -2.450 -4.686 -8.295 1.00 16.66 N ATOM 620 CA LEU A 41 -3.389 -5.785 -8.439 1.00 16.66 C ATOM 621 C LEU A 41 -4.251 -5.916 -7.189 1.00 16.66 C ATOM 622 O LEU A 41 -3.927 -5.374 -6.134 1.00 16.66 O ATOM 623 CB LEU A 41 -2.658 -7.096 -8.717 1.00 25.00 C ATOM 624 CG LEU A 41 -2.079 -7.077 -10.134 1.00 25.00 C ATOM 625 CD1 LEU A 41 -0.981 -6.013 -10.235 1.00 50.00 C ATOM 626 CD2 LEU A 41 -1.486 -8.451 -10.457 1.00 50.00 C ATOM 0 H LEU A 41 -1.468 -4.962 -8.319 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.035 -5.568 -9.290 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -1.859 -7.239 -7.990 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.344 -7.936 -8.606 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.872 -6.841 -10.843 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.574 -6.005 -11.246 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.401 -5.034 -10.006 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.186 -6.242 -9.525 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.073 -8.441 -11.466 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -0.696 -8.683 -9.743 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.267 -9.209 -10.392 1.00 50.00 H new ATOM 638 N GLN A 42 -5.351 -6.641 -7.315 1.00 16.66 N ATOM 639 CA GLN A 42 -6.251 -6.848 -6.194 1.00 16.66 C ATOM 640 C GLN A 42 -5.705 -7.970 -5.355 1.00 16.66 C ATOM 641 O GLN A 42 -5.609 -7.886 -4.131 1.00 16.66 O ATOM 642 CB GLN A 42 -7.661 -7.184 -6.693 1.00 16.66 C ATOM 643 CG GLN A 42 -7.700 -8.627 -7.196 1.00 16.66 C ATOM 644 CD GLN A 42 -8.954 -8.855 -8.029 1.00 25.00 C ATOM 645 OE1 GLN A 42 -10.036 -9.067 -7.484 1.00 25.00 O ATOM 646 NE2 GLN A 42 -8.869 -8.821 -9.331 1.00 25.00 N ATOM 0 H GLN A 42 -5.641 -7.095 -8.181 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.321 -5.938 -5.598 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.384 -7.050 -5.888 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.946 -6.502 -7.494 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -6.813 -8.836 -7.794 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -7.684 -9.316 -6.351 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -7.970 -8.645 -9.779 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -9.702 -8.971 -9.901 1.00 25.00 H new ATOM 655 N SER A 43 -5.330 -9.023 -6.058 1.00 16.66 N ATOM 656 CA SER A 43 -4.768 -10.184 -5.435 1.00 16.66 C ATOM 657 C SER A 43 -3.451 -9.796 -4.779 1.00 16.66 C ATOM 658 O SER A 43 -3.066 -10.364 -3.763 1.00 16.66 O ATOM 659 CB SER A 43 -4.573 -11.276 -6.494 1.00 50.00 C ATOM 660 OG SER A 43 -5.176 -10.855 -7.711 1.00 50.00 O ATOM 0 H SER A 43 -5.410 -9.087 -7.073 1.00 16.66 H new ATOM 0 HA SER A 43 -5.433 -10.576 -4.666 1.00 16.66 H new ATOM 0 HB2 SER A 43 -3.511 -11.467 -6.647 1.00 50.00 H new ATOM 0 HB3 SER A 43 -5.020 -12.211 -6.157 1.00 50.00 H new ATOM 0 HG SER A 43 -4.535 -10.323 -8.227 1.00 50.00 H new ATOM 666 N GLU A 44 -2.783 -8.788 -5.349 1.00 16.66 N ATOM 667 CA GLU A 44 -1.518 -8.304 -4.796 1.00 16.66 C ATOM 668 C GLU A 44 -1.630 -8.245 -3.286 1.00 16.66 C ATOM 669 O GLU A 44 -0.636 -8.183 -2.577 1.00 16.66 O ATOM 670 CB GLU A 44 -1.199 -6.915 -5.354 1.00 16.66 C ATOM 671 CG GLU A 44 -0.011 -6.990 -6.330 1.00 16.66 C ATOM 672 CD GLU A 44 1.313 -6.934 -5.574 1.00 25.00 C ATOM 673 OE1 GLU A 44 1.300 -6.538 -4.421 1.00 50.00 O ATOM 674 OE2 GLU A 44 2.322 -7.280 -6.167 1.00 50.00 O ATOM 0 H GLU A 44 -3.095 -8.296 -6.186 1.00 16.66 H new ATOM 0 HA GLU A 44 -0.713 -8.983 -5.076 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.073 -6.512 -5.865 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -0.964 -6.233 -4.537 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.067 -7.912 -6.908 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.065 -6.165 -7.040 1.00 16.66 H new ATOM 681 N ALA A 45 -2.857 -8.267 -2.812 1.00 16.66 N ATOM 682 CA ALA A 45 -3.117 -8.239 -1.391 1.00 16.66 C ATOM 683 C ALA A 45 -2.908 -9.635 -0.776 1.00 16.66 C ATOM 684 O ALA A 45 -2.362 -9.762 0.320 1.00 16.66 O ATOM 685 CB ALA A 45 -4.556 -7.776 -1.174 1.00 25.00 C ATOM 0 H ALA A 45 -3.694 -8.304 -3.394 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.426 -7.552 -0.903 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.772 -7.748 -0.106 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.685 -6.780 -1.596 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.239 -8.469 -1.664 1.00 25.00 H new ATOM 691 N GLU A 46 -3.380 -10.673 -1.479 1.00 16.66 N ATOM 692 CA GLU A 46 -3.277 -12.057 -0.987 1.00 16.66 C ATOM 693 C GLU A 46 -1.974 -12.776 -1.363 1.00 16.66 C ATOM 694 O GLU A 46 -1.314 -13.358 -0.502 1.00 16.66 O ATOM 695 CB GLU A 46 -4.467 -12.871 -1.502 1.00 25.00 C ATOM 696 CG GLU A 46 -5.751 -12.408 -0.808 1.00 25.00 C ATOM 697 CD GLU A 46 -6.178 -11.048 -1.348 1.00 25.00 C ATOM 698 OE1 GLU A 46 -5.694 -10.673 -2.403 1.00 50.00 O ATOM 699 OE2 GLU A 46 -6.983 -10.401 -0.699 1.00 50.00 O ATOM 0 H GLU A 46 -3.836 -10.583 -2.387 1.00 16.66 H new ATOM 0 HA GLU A 46 -3.279 -11.986 0.101 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.562 -12.750 -2.581 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.303 -13.932 -1.313 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.544 -13.138 -0.970 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -5.590 -12.346 0.268 1.00 25.00 H new ATOM 706 N LEU A 47 -1.631 -12.774 -2.643 1.00 16.66 N ATOM 707 CA LEU A 47 -0.430 -13.472 -3.112 1.00 16.66 C ATOM 708 C LEU A 47 0.802 -12.700 -2.784 1.00 16.66 C ATOM 709 O LEU A 47 1.851 -12.871 -3.403 1.00 16.66 O ATOM 710 CB LEU A 47 -0.491 -13.774 -4.620 1.00 16.66 C ATOM 711 CG LEU A 47 -1.495 -12.860 -5.331 1.00 16.66 C ATOM 712 CD1 LEU A 47 -2.912 -13.098 -4.791 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.076 -11.385 -5.180 1.00 16.66 C ATOM 0 H LEU A 47 -2.160 -12.301 -3.376 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.392 -14.426 -2.586 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.498 -13.643 -5.060 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -0.773 -14.816 -4.773 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.500 -13.100 -6.394 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -3.613 -12.441 -5.306 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -3.196 -14.137 -4.961 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -2.934 -12.886 -3.722 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -1.798 -10.748 -5.690 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.043 -11.122 -4.123 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -0.090 -11.240 -5.621 1.00 16.66 H new ATOM 725 N ILE A 48 0.654 -11.811 -1.846 1.00 16.66 N ATOM 726 CA ILE A 48 1.735 -10.963 -1.481 1.00 16.66 C ATOM 727 C ILE A 48 2.230 -11.196 -0.060 1.00 16.66 C ATOM 728 O ILE A 48 1.461 -11.496 0.853 1.00 16.66 O ATOM 729 CB ILE A 48 1.215 -9.566 -1.689 1.00 25.00 C ATOM 730 CG1 ILE A 48 2.250 -8.732 -2.395 1.00 25.00 C ATOM 731 CG2 ILE A 48 0.846 -8.922 -0.351 1.00 25.00 C ATOM 732 CD1 ILE A 48 2.741 -9.398 -3.684 1.00 25.00 C ATOM 0 H ILE A 48 -0.208 -11.659 -1.323 1.00 16.66 H new ATOM 0 HA ILE A 48 2.617 -11.165 -2.089 1.00 16.66 H new ATOM 0 HB ILE A 48 0.317 -9.619 -2.305 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.829 -7.754 -2.630 1.00 25.00 H new ATOM 0 HG13 ILE A 48 3.096 -8.564 -1.729 1.00 25.00 H new ATOM 0 HG21 ILE A 48 0.472 -7.913 -0.524 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.074 -9.516 0.138 1.00 25.00 H new ATOM 0 HG23 ILE A 48 1.729 -8.878 0.287 1.00 25.00 H new ATOM 0 HD11 ILE A 48 3.487 -8.762 -4.161 1.00 25.00 H new ATOM 0 HD12 ILE A 48 3.186 -10.364 -3.447 1.00 25.00 H new ATOM 0 HD13 ILE A 48 1.900 -9.542 -4.362 1.00 25.00 H new ATOM 744 N ASP A 49 3.542 -11.052 0.089 1.00 25.00 N ATOM 745 CA ASP A 49 4.205 -11.240 1.367 1.00 25.00 C ATOM 746 C ASP A 49 5.636 -10.721 1.274 1.00 25.00 C ATOM 747 O ASP A 49 6.533 -11.194 1.973 1.00 25.00 O ATOM 748 CB ASP A 49 4.214 -12.724 1.721 1.00 25.00 C ATOM 749 CG ASP A 49 4.783 -12.924 3.122 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.099 -11.931 3.758 1.00 50.00 O ATOM 751 OD2 ASP A 49 4.894 -14.065 3.538 1.00 50.00 O ATOM 0 H ASP A 49 4.172 -10.802 -0.673 1.00 25.00 H new ATOM 0 HA ASP A 49 3.672 -10.690 2.142 1.00 25.00 H new ATOM 0 HB2 ASP A 49 3.201 -13.124 1.671 1.00 25.00 H new ATOM 0 HB3 ASP A 49 4.811 -13.276 0.995 1.00 25.00 H new ATOM 756 N GLU A 50 5.835 -9.743 0.394 1.00 16.66 N ATOM 757 CA GLU A 50 7.135 -9.146 0.182 1.00 16.66 C ATOM 758 C GLU A 50 6.951 -7.866 -0.614 1.00 16.66 C ATOM 759 O GLU A 50 7.911 -7.286 -1.124 1.00 16.66 O ATOM 760 CB GLU A 50 8.048 -10.114 -0.576 1.00 50.00 C ATOM 761 CG GLU A 50 7.505 -10.334 -1.991 1.00 50.00 C ATOM 762 CD GLU A 50 8.307 -11.425 -2.693 1.00 50.00 C ATOM 763 OE1 GLU A 50 9.288 -11.872 -2.122 1.00 50.00 O ATOM 764 OE2 GLU A 50 7.930 -11.795 -3.792 1.00 50.00 O ATOM 0 H GLU A 50 5.096 -9.348 -0.187 1.00 16.66 H new ATOM 0 HA GLU A 50 7.601 -8.924 1.142 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.060 -9.713 -0.623 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.106 -11.065 -0.046 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.453 -10.616 -1.946 1.00 50.00 H new ATOM 0 HG3 GLU A 50 7.562 -9.406 -2.560 1.00 50.00 H new ATOM 771 N TYR A 51 5.696 -7.425 -0.704 1.00 16.66 N ATOM 772 CA TYR A 51 5.378 -6.208 -1.426 1.00 16.66 C ATOM 773 C TYR A 51 5.953 -5.026 -0.703 1.00 16.66 C ATOM 774 O TYR A 51 6.019 -4.997 0.526 1.00 16.66 O ATOM 775 CB TYR A 51 3.864 -6.012 -1.556 1.00 16.66 C ATOM 776 CG TYR A 51 3.550 -4.534 -1.698 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.569 -3.699 -0.569 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.247 -3.998 -2.956 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.281 -2.335 -0.701 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.960 -2.633 -3.085 1.00 16.66 C ATOM 781 CZ TYR A 51 2.976 -1.804 -1.961 1.00 16.66 C ATOM 782 OH TYR A 51 2.677 -0.465 -2.092 1.00 16.66 O ATOM 0 H TYR A 51 4.892 -7.894 -0.286 1.00 16.66 H new ATOM 0 HA TYR A 51 5.808 -6.294 -2.424 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.490 -6.558 -2.422 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.358 -6.419 -0.680 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.806 -4.109 0.402 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.235 -4.637 -3.827 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.294 -1.693 0.167 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.726 -2.221 -4.055 1.00 16.66 H new ATOM 0 HH TYR A 51 2.115 -0.180 -1.341 1.00 16.66 H new ATOM 792 N VAL A 52 6.338 -4.041 -1.477 1.00 16.66 N ATOM 793 CA VAL A 52 6.879 -2.826 -0.918 1.00 16.66 C ATOM 794 C VAL A 52 6.086 -1.649 -1.424 1.00 16.66 C ATOM 795 O VAL A 52 5.398 -1.743 -2.438 1.00 16.66 O ATOM 796 CB VAL A 52 8.347 -2.668 -1.258 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.900 -1.502 -0.423 1.00 50.00 C ATOM 798 CG2 VAL A 52 9.079 -3.987 -0.933 1.00 50.00 C ATOM 0 H VAL A 52 6.287 -4.057 -2.496 1.00 16.66 H new ATOM 0 HA VAL A 52 6.802 -2.876 0.168 1.00 16.66 H new ATOM 0 HB VAL A 52 8.493 -2.451 -2.316 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.958 -1.364 -0.647 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.355 -0.590 -0.666 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.780 -1.724 0.637 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.137 -3.885 -1.174 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.969 -4.213 0.128 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.649 -4.797 -1.523 1.00 50.00 H new ATOM 808 N CYS A 53 6.165 -0.548 -0.708 1.00 16.66 N ATOM 809 CA CYS A 53 5.441 0.610 -1.064 1.00 16.66 C ATOM 810 C CYS A 53 6.185 1.391 -2.088 1.00 16.66 C ATOM 811 O CYS A 53 7.411 1.343 -2.170 1.00 16.66 O ATOM 812 CB CYS A 53 5.190 1.476 0.152 1.00 16.66 C ATOM 813 SG CYS A 53 6.760 1.800 1.098 1.00 16.66 S ATOM 0 H CYS A 53 6.736 -0.450 0.131 1.00 16.66 H new ATOM 0 HA CYS A 53 4.483 0.297 -1.479 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.750 2.423 -0.160 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.466 0.988 0.804 1.00 16.66 H new ATOM 0 HG CYS A 53 7.754 1.207 0.505 1.00 16.66 H new ATOM 818 N PRO A 54 5.468 2.108 -2.859 1.00 16.66 N ATOM 819 CA PRO A 54 6.056 2.936 -3.914 1.00 16.66 C ATOM 820 C PRO A 54 6.769 4.140 -3.323 1.00 16.66 C ATOM 821 O PRO A 54 7.738 4.648 -3.887 1.00 16.66 O ATOM 822 CB PRO A 54 4.835 3.308 -4.716 1.00 16.66 C ATOM 823 CG PRO A 54 3.742 3.405 -3.728 1.00 16.66 C ATOM 824 CD PRO A 54 3.993 2.232 -2.813 1.00 16.66 C ATOM 0 HA PRO A 54 6.824 2.445 -4.512 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.979 4.254 -5.239 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.616 2.555 -5.474 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.772 4.351 -3.187 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.763 3.341 -4.204 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.632 2.420 -1.802 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.497 1.327 -3.166 1.00 16.66 H new ATOM 832 N GLN A 55 6.298 4.562 -2.156 1.00 16.66 N ATOM 833 CA GLN A 55 6.912 5.676 -1.457 1.00 16.66 C ATOM 834 C GLN A 55 8.270 5.237 -0.931 1.00 16.66 C ATOM 835 O GLN A 55 9.215 6.023 -0.868 1.00 16.66 O ATOM 836 CB GLN A 55 6.024 6.125 -0.296 1.00 16.66 C ATOM 837 CG GLN A 55 4.704 6.666 -0.847 1.00 16.66 C ATOM 838 CD GLN A 55 3.785 7.072 0.301 1.00 50.00 C ATOM 839 OE1 GLN A 55 3.992 6.655 1.440 1.00 50.00 O ATOM 840 NE2 GLN A 55 2.774 7.864 0.067 1.00 50.00 N ATOM 0 H GLN A 55 5.497 4.150 -1.678 1.00 16.66 H new ATOM 0 HA GLN A 55 7.034 6.515 -2.143 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.835 5.288 0.376 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.530 6.894 0.287 1.00 16.66 H new ATOM 0 HG2 GLN A 55 4.894 7.524 -1.492 1.00 16.66 H new ATOM 0 HG3 GLN A 55 4.219 5.907 -1.461 1.00 16.66 H new ATOM 0 HE21 GLN A 55 2.604 8.209 -0.878 1.00 50.00 H new ATOM 0 HE22 GLN A 55 2.154 8.138 0.829 1.00 50.00 H new ATOM 849 N CYS A 56 8.349 3.962 -0.557 1.00 16.66 N ATOM 850 CA CYS A 56 9.586 3.399 -0.038 1.00 16.66 C ATOM 851 C CYS A 56 10.574 3.135 -1.174 1.00 16.66 C ATOM 852 O CYS A 56 11.765 3.422 -1.053 1.00 16.66 O ATOM 853 CB CYS A 56 9.300 2.086 0.705 1.00 16.66 C ATOM 854 SG CYS A 56 7.513 1.952 1.144 1.00 16.66 S ATOM 0 H CYS A 56 7.572 3.303 -0.605 1.00 16.66 H new ATOM 0 HA CYS A 56 10.024 4.119 0.654 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.590 1.240 0.081 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.905 2.037 1.610 1.00 16.66 H new ATOM 0 HG CYS A 56 7.257 0.746 1.556 1.00 16.66 H new ATOM 859 N GLN A 57 10.069 2.584 -2.274 1.00 16.66 N ATOM 860 CA GLN A 57 10.913 2.281 -3.426 1.00 16.66 C ATOM 861 C GLN A 57 11.626 3.532 -3.926 1.00 16.66 C ATOM 862 O GLN A 57 12.700 3.447 -4.522 1.00 16.66 O ATOM 863 CB GLN A 57 10.072 1.682 -4.557 1.00 25.00 C ATOM 864 CG GLN A 57 9.613 0.276 -4.164 1.00 25.00 C ATOM 865 CD GLN A 57 8.676 -0.285 -5.229 1.00 50.00 C ATOM 866 OE1 GLN A 57 8.140 0.466 -6.042 1.00 50.00 O ATOM 867 NE2 GLN A 57 8.446 -1.569 -5.272 1.00 50.00 N ATOM 0 H GLN A 57 9.086 2.339 -2.392 1.00 16.66 H new ATOM 0 HA GLN A 57 11.663 1.556 -3.110 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.208 2.316 -4.756 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.656 1.641 -5.476 1.00 25.00 H new ATOM 0 HG2 GLN A 57 10.477 -0.378 -4.047 1.00 25.00 H new ATOM 0 HG3 GLN A 57 9.104 0.307 -3.200 1.00 25.00 H new ATOM 0 HE21 GLN A 57 8.892 -2.190 -4.597 1.00 50.00 H new ATOM 0 HE22 GLN A 57 7.820 -1.952 -5.981 1.00 50.00 H new ATOM 876 N SER A 58 11.024 4.690 -3.685 1.00 25.00 N ATOM 877 CA SER A 58 11.618 5.946 -4.124 1.00 25.00 C ATOM 878 C SER A 58 13.088 6.008 -3.722 1.00 25.00 C ATOM 879 O SER A 58 13.909 6.595 -4.428 1.00 25.00 O ATOM 880 CB SER A 58 10.868 7.126 -3.503 1.00 50.00 C ATOM 881 OG SER A 58 9.486 7.019 -3.813 1.00 50.00 O ATOM 0 H SER A 58 10.135 4.786 -3.194 1.00 25.00 H new ATOM 0 HA SER A 58 11.544 6.002 -5.210 1.00 25.00 H new ATOM 0 HB2 SER A 58 11.011 7.134 -2.422 1.00 50.00 H new ATOM 0 HB3 SER A 58 11.266 8.066 -3.884 1.00 50.00 H new ATOM 0 HG SER A 58 8.991 6.751 -3.011 1.00 50.00 H new ATOM 887 N THR A 59 13.418 5.397 -2.584 1.00 50.00 N ATOM 888 CA THR A 59 14.798 5.388 -2.100 1.00 50.00 C ATOM 889 C THR A 59 15.293 3.959 -1.887 1.00 50.00 C ATOM 890 O THR A 59 16.485 3.736 -1.675 1.00 50.00 O ATOM 891 CB THR A 59 14.890 6.161 -0.782 1.00 50.00 C ATOM 892 OG1 THR A 59 16.041 5.734 -0.065 1.00 50.00 O ATOM 893 CG2 THR A 59 13.638 5.897 0.055 1.00 50.00 C ATOM 0 H THR A 59 12.755 4.906 -1.985 1.00 50.00 H new ATOM 0 HA THR A 59 15.426 5.865 -2.852 1.00 50.00 H new ATOM 0 HB THR A 59 14.966 7.228 -0.990 1.00 50.00 H new ATOM 0 HG1 THR A 59 16.634 5.235 -0.665 1.00 50.00 H new ATOM 0 HG21 THR A 59 13.705 6.448 0.993 1.00 50.00 H new ATOM 0 HG22 THR A 59 12.756 6.224 -0.496 1.00 50.00 H new ATOM 0 HG23 THR A 59 13.559 4.830 0.265 1.00 50.00 H new ATOM 901 N GLU A 60 14.376 2.993 -1.935 1.00 50.00 N ATOM 902 CA GLU A 60 14.742 1.593 -1.736 1.00 50.00 C ATOM 903 C GLU A 60 14.681 0.822 -3.051 1.00 50.00 C ATOM 904 O GLU A 60 13.775 1.023 -3.859 1.00 50.00 O ATOM 905 CB GLU A 60 13.791 0.958 -0.721 1.00 50.00 C ATOM 906 CG GLU A 60 14.249 -0.463 -0.394 1.00 50.00 C ATOM 907 CD GLU A 60 15.577 -0.426 0.355 1.00 50.00 C ATOM 908 OE1 GLU A 60 15.850 0.582 0.986 1.00 50.00 O ATOM 909 OE2 GLU A 60 16.301 -1.405 0.287 1.00 50.00 O ATOM 0 H GLU A 60 13.384 3.153 -2.108 1.00 50.00 H new ATOM 0 HA GLU A 60 15.765 1.551 -1.361 1.00 50.00 H new ATOM 0 HB2 GLU A 60 13.763 1.558 0.188 1.00 50.00 H new ATOM 0 HB3 GLU A 60 12.778 0.939 -1.122 1.00 50.00 H new ATOM 0 HG2 GLU A 60 13.495 -0.966 0.211 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.357 -1.039 -1.313 1.00 50.00 H new ATOM 916 N ASP A 61 15.649 -0.066 -3.254 1.00 50.00 N ATOM 917 CA ASP A 61 15.693 -0.867 -4.472 1.00 50.00 C ATOM 918 C ASP A 61 14.613 -1.944 -4.437 1.00 50.00 C ATOM 919 O ASP A 61 14.355 -2.543 -3.394 1.00 50.00 O ATOM 920 CB ASP A 61 17.068 -1.525 -4.617 1.00 50.00 C ATOM 921 CG ASP A 61 18.135 -0.459 -4.845 1.00 50.00 C ATOM 922 OD1 ASP A 61 17.766 0.671 -5.117 1.00 50.00 O ATOM 923 OD2 ASP A 61 19.305 -0.790 -4.746 1.00 50.00 O ATOM 0 H ASP A 61 16.408 -0.248 -2.597 1.00 50.00 H new ATOM 0 HA ASP A 61 15.514 -0.212 -5.325 1.00 50.00 H new ATOM 0 HB2 ASP A 61 17.302 -2.099 -3.721 1.00 50.00 H new ATOM 0 HB3 ASP A 61 17.059 -2.226 -5.451 1.00 50.00 H new ATOM 928 N ALA A 62 13.984 -2.184 -5.582 1.00 50.00 N ATOM 929 CA ALA A 62 12.933 -3.191 -5.667 1.00 50.00 C ATOM 930 C ALA A 62 13.536 -4.588 -5.773 1.00 50.00 C ATOM 931 O ALA A 62 14.477 -4.864 -5.045 1.00 0.00 O ATOM 932 CB ALA A 62 12.046 -2.922 -6.884 1.00 50.00 C ATOM 933 OXT ALA A 62 13.050 -5.362 -6.580 1.00 0.00 O ATOM 0 H ALA A 62 14.181 -1.699 -6.458 1.00 50.00 H new ATOM 0 HA ALA A 62 12.330 -3.135 -4.760 1.00 50.00 H new ATOM 0 HB1 ALA A 62 11.264 -3.679 -6.939 1.00 50.00 H new ATOM 0 HB2 ALA A 62 11.590 -1.936 -6.791 1.00 50.00 H new ATOM 0 HB3 ALA A 62 12.651 -2.959 -7.790 1.00 50.00 H new TER 939 ALA A 62