USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 458 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 6 ASN : amide:sc= -26.3! C(o=-43!,f=-61!) USER MOD Set 1.2: A 8 HIS :FLIP no HE2:sc= -17! C(o=-48!,f=-43!) USER MOD Single : A 1 ARG N :NH3+ 170:sc= -0.425 (180deg=-0.515) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -96:sc= -1.2! USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0287 USER MOD Single : A 15 SER OG : rot 180:sc= -0.155 USER MOD Single : A 17 GLN : amide:sc= -2.13! C(o=-2.1!,f=-8.7!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0949 USER MOD Single : A 27 ASN : amide:sc= -2.95! C(o=-2.9!,f=-12!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -15:sc= 0.915! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.779 K(o=-0.78,f=-2) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0527 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 ASN : amide:sc= -0.408 K(o=-0.41,f=-1.7) USER MOD Single : A 64 THR OG1 : rot 180:sc= -1.74! USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.746 15.862 -1.449 1.00 0.00 N ATOM 2 CA ARG A 1 3.529 14.605 -1.499 1.00 0.00 C ATOM 3 C ARG A 1 3.349 13.821 -0.195 1.00 0.00 C ATOM 4 O ARG A 1 3.695 14.281 0.874 1.00 0.00 O ATOM 5 CB ARG A 1 5.007 14.941 -1.693 1.00 0.00 C ATOM 6 CG ARG A 1 5.632 13.910 -2.629 1.00 0.00 C ATOM 7 CD ARG A 1 6.643 14.597 -3.550 1.00 0.00 C ATOM 8 NE ARG A 1 7.861 13.747 -3.676 1.00 0.00 N ATOM 9 CZ ARG A 1 8.816 14.091 -4.498 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.646 15.044 -4.174 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.941 13.479 -5.645 1.00 0.00 N ATOM 0 H1 ARG A 1 3.004 16.464 -2.257 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.731 15.641 -1.492 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.953 16.365 -0.563 1.00 0.00 H new ATOM 0 HA ARG A 1 3.177 13.995 -2.330 1.00 0.00 H new ATOM 0 HB2 ARG A 1 5.114 15.942 -2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.523 14.939 -0.733 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.125 13.130 -2.049 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.856 13.425 -3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.201 14.764 -4.532 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.909 15.575 -3.149 1.00 0.00 H new ATOM 0 HE ARG A 1 7.949 12.896 -3.120 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.550 15.521 -3.278 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.391 15.312 -4.817 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.293 12.733 -5.898 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.686 13.747 -6.287 1.00 0.00 H new ATOM 27 N GLU A 2 2.816 12.635 -0.287 1.00 0.00 N ATOM 28 CA GLU A 2 2.619 11.788 0.922 1.00 0.00 C ATOM 29 C GLU A 2 2.896 10.336 0.532 1.00 0.00 C ATOM 30 O GLU A 2 2.811 9.983 -0.626 1.00 0.00 O ATOM 31 CB GLU A 2 1.178 11.921 1.422 1.00 0.00 C ATOM 32 CG GLU A 2 0.214 11.838 0.238 1.00 0.00 C ATOM 33 CD GLU A 2 -1.212 12.104 0.721 1.00 0.00 C ATOM 34 OE1 GLU A 2 -1.507 13.245 1.034 1.00 0.00 O ATOM 35 OE2 GLU A 2 -1.985 11.162 0.772 1.00 0.00 O ATOM 0 H GLU A 2 2.504 12.211 -1.161 1.00 0.00 H new ATOM 0 HA GLU A 2 3.294 12.104 1.718 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.957 11.131 2.140 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.049 12.870 1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.493 12.566 -0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.274 10.853 -0.225 1.00 0.00 H new ATOM 42 N CYS A 3 3.227 9.489 1.470 1.00 0.00 N ATOM 43 CA CYS A 3 3.502 8.067 1.113 1.00 0.00 C ATOM 44 C CYS A 3 4.837 7.971 0.394 1.00 0.00 C ATOM 45 O CYS A 3 4.899 7.857 -0.814 1.00 0.00 O ATOM 46 CB CYS A 3 2.456 7.569 0.151 1.00 0.00 C ATOM 47 SG CYS A 3 0.823 8.199 0.610 1.00 0.00 S ATOM 0 H CYS A 3 3.318 9.717 2.460 1.00 0.00 H new ATOM 0 HA CYS A 3 3.502 7.479 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.704 7.887 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.445 6.479 0.149 1.00 0.00 H new ATOM 52 N TYR A 4 5.895 8.019 1.116 1.00 0.00 N ATOM 53 CA TYR A 4 7.227 7.935 0.483 1.00 0.00 C ATOM 54 C TYR A 4 8.151 7.077 1.346 1.00 0.00 C ATOM 55 O TYR A 4 9.349 7.048 1.148 1.00 0.00 O ATOM 56 CB TYR A 4 7.807 9.339 0.342 1.00 0.00 C ATOM 57 CG TYR A 4 7.067 10.322 1.240 1.00 0.00 C ATOM 58 CD1 TYR A 4 6.910 10.053 2.607 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.561 11.510 0.699 1.00 0.00 C ATOM 60 CE1 TYR A 4 6.245 10.971 3.430 1.00 0.00 C ATOM 61 CE2 TYR A 4 5.894 12.425 1.521 1.00 0.00 C ATOM 62 CZ TYR A 4 5.735 12.158 2.886 1.00 0.00 C ATOM 63 OH TYR A 4 5.080 13.062 3.696 1.00 0.00 O ATOM 0 H TYR A 4 5.902 8.114 2.132 1.00 0.00 H new ATOM 0 HA TYR A 4 7.136 7.480 -0.503 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.866 9.328 0.602 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.737 9.664 -0.696 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.302 9.138 3.026 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.686 11.720 -0.353 1.00 0.00 H new ATOM 0 HE1 TYR A 4 6.125 10.764 4.483 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.501 13.339 1.101 1.00 0.00 H new ATOM 0 HH TYR A 4 4.791 13.831 3.161 1.00 0.00 H new ATOM 73 N LEU A 5 7.611 6.388 2.315 1.00 0.00 N ATOM 74 CA LEU A 5 8.452 5.564 3.181 1.00 0.00 C ATOM 75 C LEU A 5 7.800 4.212 3.507 1.00 0.00 C ATOM 76 O LEU A 5 7.843 3.288 2.720 1.00 0.00 O ATOM 77 CB LEU A 5 8.685 6.318 4.457 1.00 0.00 C ATOM 78 CG LEU A 5 9.809 7.328 4.253 1.00 0.00 C ATOM 79 CD1 LEU A 5 9.775 8.367 5.376 1.00 0.00 C ATOM 80 CD2 LEU A 5 11.157 6.606 4.261 1.00 0.00 C ATOM 0 H LEU A 5 6.615 6.371 2.533 1.00 0.00 H new ATOM 0 HA LEU A 5 9.387 5.358 2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.772 6.830 4.761 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.944 5.626 5.258 1.00 0.00 H new ATOM 0 HG LEU A 5 9.675 7.828 3.294 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.579 9.088 5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.816 8.885 5.364 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.906 7.869 6.337 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.958 7.330 4.115 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.294 6.101 5.217 1.00 0.00 H new ATOM 0 HD23 LEU A 5 11.181 5.871 3.456 1.00 0.00 H new ATOM 92 N ASN A 6 7.209 4.088 4.671 1.00 0.00 N ATOM 93 CA ASN A 6 6.573 2.800 5.069 1.00 0.00 C ATOM 94 C ASN A 6 7.575 1.653 4.853 1.00 0.00 C ATOM 95 O ASN A 6 8.652 1.864 4.333 1.00 0.00 O ATOM 96 CB ASN A 6 5.275 2.586 4.260 1.00 0.00 C ATOM 97 CG ASN A 6 5.508 1.663 3.058 1.00 0.00 C ATOM 98 OD1 ASN A 6 5.939 0.540 3.213 1.00 0.00 O ATOM 99 ND2 ASN A 6 5.215 2.086 1.861 1.00 0.00 N ATOM 0 H ASN A 6 7.141 4.832 5.365 1.00 0.00 H new ATOM 0 HA ASN A 6 6.304 2.823 6.125 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.509 2.157 4.906 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.898 3.548 3.914 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.348 1.473 1.057 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.852 3.030 1.728 1.00 0.00 H new ATOM 106 N PRO A 7 7.194 0.475 5.277 1.00 0.00 N ATOM 107 CA PRO A 7 8.040 -0.727 5.155 1.00 0.00 C ATOM 108 C PRO A 7 7.944 -1.314 3.740 1.00 0.00 C ATOM 109 O PRO A 7 7.764 -2.503 3.565 1.00 0.00 O ATOM 110 CB PRO A 7 7.433 -1.691 6.178 1.00 0.00 C ATOM 111 CG PRO A 7 5.972 -1.229 6.401 1.00 0.00 C ATOM 112 CD PRO A 7 5.891 0.234 5.927 1.00 0.00 C ATOM 0 HA PRO A 7 9.097 -0.525 5.330 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.464 -2.717 5.811 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.994 -1.670 7.112 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.278 -1.856 5.841 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.697 -1.311 7.453 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.065 0.382 5.231 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.730 0.915 6.763 1.00 0.00 H new ATOM 120 N HIS A 8 8.052 -0.492 2.732 1.00 0.00 N ATOM 121 CA HIS A 8 7.952 -1.003 1.337 1.00 0.00 C ATOM 122 C HIS A 8 8.549 0.016 0.367 1.00 0.00 C ATOM 123 O HIS A 8 9.197 0.966 0.765 1.00 0.00 O ATOM 124 CB HIS A 8 6.482 -1.203 0.978 1.00 0.00 C ATOM 125 CG HIS A 8 5.872 -2.270 1.850 1.00 0.00 C ATOM 126 ND1 HIS A 8 5.165 -2.194 3.025 1.00 0.00 N flip ATOM 127 CD2 HIS A 8 5.937 -3.621 1.536 1.00 0.00 C flip ATOM 128 CE1 HIS A 8 4.793 -3.471 3.434 1.00 0.00 C flip ATOM 129 NE2 HIS A 8 5.280 -4.294 2.502 1.00 0.00 N flip ATOM 0 H HIS A 8 8.205 0.513 2.815 1.00 0.00 H new ATOM 0 HA HIS A 8 8.494 -1.946 1.265 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.939 -0.266 1.104 1.00 0.00 H new ATOM 0 HB3 HIS A 8 6.392 -1.485 -0.071 1.00 0.00 H new ATOM 0 HD1 HIS A 8 4.946 -1.331 3.523 1.00 0.00 H new ATOM 0 HD2 HIS A 8 6.425 -4.054 0.675 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.231 -3.739 4.316 1.00 0.00 H new ATOM 137 N ASP A 9 8.318 -0.167 -0.905 1.00 0.00 N ATOM 138 CA ASP A 9 8.850 0.797 -1.909 1.00 0.00 C ATOM 139 C ASP A 9 8.115 2.129 -1.746 1.00 0.00 C ATOM 140 O ASP A 9 8.665 3.188 -1.976 1.00 0.00 O ATOM 141 CB ASP A 9 8.621 0.250 -3.320 1.00 0.00 C ATOM 142 CG ASP A 9 9.002 1.317 -4.348 1.00 0.00 C ATOM 143 OD1 ASP A 9 9.905 2.088 -4.068 1.00 0.00 O ATOM 144 OD2 ASP A 9 8.384 1.344 -5.400 1.00 0.00 O ATOM 0 H ASP A 9 7.783 -0.944 -1.292 1.00 0.00 H new ATOM 0 HA ASP A 9 9.919 0.942 -1.756 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.218 -0.649 -3.475 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.577 -0.035 -3.446 1.00 0.00 H new ATOM 149 N THR A 10 6.876 2.081 -1.334 1.00 0.00 N ATOM 150 CA THR A 10 6.100 3.336 -1.133 1.00 0.00 C ATOM 151 C THR A 10 5.854 4.026 -2.480 1.00 0.00 C ATOM 152 O THR A 10 6.228 3.533 -3.525 1.00 0.00 O ATOM 153 CB THR A 10 6.897 4.275 -0.219 1.00 0.00 C ATOM 154 OG1 THR A 10 7.978 3.563 0.367 1.00 0.00 O ATOM 155 CG2 THR A 10 5.998 4.826 0.888 1.00 0.00 C ATOM 0 H THR A 10 6.367 1.221 -1.128 1.00 0.00 H new ATOM 0 HA THR A 10 5.139 3.096 -0.677 1.00 0.00 H new ATOM 0 HB THR A 10 7.279 5.104 -0.814 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.718 3.248 1.258 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.577 5.491 1.529 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.171 5.380 0.443 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.605 4.001 1.482 1.00 0.00 H new ATOM 163 N GLN A 11 5.227 5.173 -2.451 1.00 0.00 N ATOM 164 CA GLN A 11 4.949 5.920 -3.706 1.00 0.00 C ATOM 165 C GLN A 11 4.328 7.276 -3.352 1.00 0.00 C ATOM 166 O GLN A 11 3.173 7.366 -2.985 1.00 0.00 O ATOM 167 CB GLN A 11 3.982 5.120 -4.584 1.00 0.00 C ATOM 168 CG GLN A 11 3.416 6.022 -5.683 1.00 0.00 C ATOM 169 CD GLN A 11 3.318 5.235 -6.991 1.00 0.00 C ATOM 170 OE1 GLN A 11 4.052 5.491 -7.925 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.436 4.279 -7.098 1.00 0.00 N ATOM 0 H GLN A 11 4.893 5.626 -1.600 1.00 0.00 H new ATOM 0 HA GLN A 11 5.878 6.073 -4.255 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.498 4.269 -5.029 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.171 4.719 -3.976 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.432 6.391 -5.394 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.056 6.894 -5.818 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.820 4.064 -6.314 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.363 3.747 -7.965 1.00 0.00 H new ATOM 180 N THR A 12 5.096 8.328 -3.441 1.00 0.00 N ATOM 181 CA THR A 12 4.580 9.672 -3.095 1.00 0.00 C ATOM 182 C THR A 12 3.372 10.037 -3.959 1.00 0.00 C ATOM 183 O THR A 12 3.261 9.645 -5.103 1.00 0.00 O ATOM 184 CB THR A 12 5.685 10.702 -3.318 1.00 0.00 C ATOM 185 OG1 THR A 12 5.775 11.009 -4.702 1.00 0.00 O ATOM 186 CG2 THR A 12 7.017 10.133 -2.830 1.00 0.00 C ATOM 0 H THR A 12 6.070 8.307 -3.743 1.00 0.00 H new ATOM 0 HA THR A 12 4.268 9.666 -2.051 1.00 0.00 H new ATOM 0 HB THR A 12 5.454 11.610 -2.761 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.483 11.671 -4.845 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.806 10.868 -2.989 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.946 9.901 -1.767 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.250 9.224 -3.385 1.00 0.00 H new ATOM 194 N CYS A 13 2.478 10.807 -3.406 1.00 0.00 N ATOM 195 CA CYS A 13 1.273 11.243 -4.161 1.00 0.00 C ATOM 196 C CYS A 13 1.136 12.762 -4.028 1.00 0.00 C ATOM 197 O CYS A 13 0.321 13.243 -3.267 1.00 0.00 O ATOM 198 CB CYS A 13 0.026 10.575 -3.578 1.00 0.00 C ATOM 199 SG CYS A 13 -1.454 11.335 -4.298 1.00 0.00 S ATOM 0 H CYS A 13 2.533 11.157 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 13 1.374 10.961 -5.209 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.039 9.506 -3.790 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.014 10.685 -2.494 1.00 0.00 H new ATOM 204 N PRO A 14 1.944 13.473 -4.770 1.00 0.00 N ATOM 205 CA PRO A 14 1.943 14.946 -4.751 1.00 0.00 C ATOM 206 C PRO A 14 0.736 15.485 -5.523 1.00 0.00 C ATOM 207 O PRO A 14 -0.049 16.256 -5.005 1.00 0.00 O ATOM 208 CB PRO A 14 3.257 15.315 -5.447 1.00 0.00 C ATOM 209 CG PRO A 14 3.654 14.091 -6.306 1.00 0.00 C ATOM 210 CD PRO A 14 2.927 12.877 -5.698 1.00 0.00 C ATOM 0 HA PRO A 14 1.871 15.366 -3.748 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.132 16.202 -6.069 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.032 15.545 -4.716 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.363 14.236 -7.346 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.734 13.943 -6.294 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.438 12.279 -6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.620 12.218 -5.175 1.00 0.00 H new ATOM 218 N SER A 15 0.575 15.081 -6.753 1.00 0.00 N ATOM 219 CA SER A 15 -0.585 15.567 -7.550 1.00 0.00 C ATOM 220 C SER A 15 -1.537 14.402 -7.823 1.00 0.00 C ATOM 221 O SER A 15 -1.228 13.259 -7.551 1.00 0.00 O ATOM 222 CB SER A 15 -0.090 16.144 -8.876 1.00 0.00 C ATOM 223 OG SER A 15 -1.188 16.708 -9.580 1.00 0.00 O ATOM 0 H SER A 15 1.197 14.435 -7.240 1.00 0.00 H new ATOM 0 HA SER A 15 -1.109 16.343 -6.992 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.670 16.904 -8.694 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.378 15.362 -9.474 1.00 0.00 H new ATOM 0 HG SER A 15 -0.875 17.081 -10.430 1.00 0.00 H new ATOM 229 N GLY A 16 -2.692 14.681 -8.364 1.00 0.00 N ATOM 230 CA GLY A 16 -3.659 13.586 -8.657 1.00 0.00 C ATOM 231 C GLY A 16 -4.714 13.522 -7.551 1.00 0.00 C ATOM 232 O GLY A 16 -5.550 14.395 -7.425 1.00 0.00 O ATOM 0 H GLY A 16 -3.007 15.618 -8.615 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.138 13.759 -9.621 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.134 12.633 -8.728 1.00 0.00 H new ATOM 236 N GLN A 17 -4.683 12.492 -6.752 1.00 0.00 N ATOM 237 CA GLN A 17 -5.685 12.366 -5.657 1.00 0.00 C ATOM 238 C GLN A 17 -5.056 12.813 -4.334 1.00 0.00 C ATOM 239 O GLN A 17 -4.008 13.428 -4.312 1.00 0.00 O ATOM 240 CB GLN A 17 -6.134 10.905 -5.552 1.00 0.00 C ATOM 241 CG GLN A 17 -7.110 10.589 -6.686 1.00 0.00 C ATOM 242 CD GLN A 17 -6.327 10.282 -7.963 1.00 0.00 C ATOM 243 OE1 GLN A 17 -5.121 10.422 -7.999 1.00 0.00 O ATOM 244 NE2 GLN A 17 -6.966 9.865 -9.022 1.00 0.00 N ATOM 0 H GLN A 17 -4.006 11.731 -6.810 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.548 12.996 -5.872 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.270 10.243 -5.607 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.611 10.728 -4.588 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.734 9.737 -6.416 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.778 11.434 -6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.979 9.747 -8.993 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.453 9.657 -9.878 1.00 0.00 H new ATOM 253 N GLU A 18 -5.688 12.513 -3.230 1.00 0.00 N ATOM 254 CA GLU A 18 -5.124 12.925 -1.914 1.00 0.00 C ATOM 255 C GLU A 18 -5.208 11.753 -0.933 1.00 0.00 C ATOM 256 O GLU A 18 -4.898 11.887 0.234 1.00 0.00 O ATOM 257 CB GLU A 18 -5.925 14.109 -1.366 1.00 0.00 C ATOM 258 CG GLU A 18 -7.419 13.776 -1.395 1.00 0.00 C ATOM 259 CD GLU A 18 -8.143 14.577 -0.310 1.00 0.00 C ATOM 260 OE1 GLU A 18 -7.601 15.585 0.115 1.00 0.00 O ATOM 261 OE2 GLU A 18 -9.225 14.170 0.076 1.00 0.00 O ATOM 0 H GLU A 18 -6.569 12.001 -3.184 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.082 13.218 -2.040 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.612 14.332 -0.346 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.729 15.000 -1.962 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.836 14.011 -2.374 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.567 12.708 -1.234 1.00 0.00 H new ATOM 268 N ILE A 19 -5.626 10.606 -1.396 1.00 0.00 N ATOM 269 CA ILE A 19 -5.730 9.430 -0.493 1.00 0.00 C ATOM 270 C ILE A 19 -4.541 8.511 -0.728 1.00 0.00 C ATOM 271 O ILE A 19 -3.919 8.526 -1.772 1.00 0.00 O ATOM 272 CB ILE A 19 -7.013 8.664 -0.801 1.00 0.00 C ATOM 273 CG1 ILE A 19 -8.170 9.666 -1.023 1.00 0.00 C ATOM 274 CG2 ILE A 19 -7.325 7.700 0.354 1.00 0.00 C ATOM 275 CD1 ILE A 19 -9.183 9.623 0.130 1.00 0.00 C ATOM 0 H ILE A 19 -5.900 10.435 -2.363 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.742 9.769 0.543 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.889 8.077 -1.711 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.766 10.674 -1.116 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.676 9.437 -1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -8.242 7.153 0.134 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.502 6.996 0.473 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.453 8.267 1.276 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.982 10.340 -0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.605 8.621 0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.682 9.877 1.064 1.00 0.00 H new ATOM 287 N CYS A 20 -4.230 7.706 0.236 1.00 0.00 N ATOM 288 CA CYS A 20 -3.088 6.767 0.085 1.00 0.00 C ATOM 289 C CYS A 20 -3.574 5.347 0.372 1.00 0.00 C ATOM 290 O CYS A 20 -4.051 5.052 1.447 1.00 0.00 O ATOM 291 CB CYS A 20 -1.979 7.144 1.072 1.00 0.00 C ATOM 292 SG CYS A 20 -0.382 6.587 0.430 1.00 0.00 S ATOM 0 H CYS A 20 -4.718 7.654 1.130 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.694 6.823 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.965 8.223 1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.171 6.688 2.043 1.00 0.00 H new ATOM 297 N TYR A 21 -3.460 4.455 -0.566 1.00 0.00 N ATOM 298 CA TYR A 21 -3.923 3.070 -0.294 1.00 0.00 C ATOM 299 C TYR A 21 -2.702 2.190 -0.074 1.00 0.00 C ATOM 300 O TYR A 21 -1.608 2.518 -0.489 1.00 0.00 O ATOM 301 CB TYR A 21 -4.769 2.539 -1.464 1.00 0.00 C ATOM 302 CG TYR A 21 -3.885 2.057 -2.594 1.00 0.00 C ATOM 303 CD1 TYR A 21 -3.157 0.865 -2.464 1.00 0.00 C ATOM 304 CD2 TYR A 21 -3.804 2.800 -3.775 1.00 0.00 C ATOM 305 CE1 TYR A 21 -2.345 0.422 -3.517 1.00 0.00 C ATOM 306 CE2 TYR A 21 -2.993 2.358 -4.829 1.00 0.00 C ATOM 307 CZ TYR A 21 -2.263 1.168 -4.699 1.00 0.00 C ATOM 308 OH TYR A 21 -1.465 0.732 -5.737 1.00 0.00 O ATOM 0 H TYR A 21 -3.073 4.619 -1.495 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.552 3.060 0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.403 1.722 -1.119 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.432 3.325 -1.825 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.222 0.289 -1.553 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.367 3.716 -3.875 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.783 -0.495 -3.417 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.930 2.934 -5.741 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.523 1.365 -6.483 1.00 0.00 H new ATOM 318 N VAL A 22 -2.868 1.081 0.578 1.00 0.00 N ATOM 319 CA VAL A 22 -1.697 0.203 0.818 1.00 0.00 C ATOM 320 C VAL A 22 -2.036 -1.221 0.379 1.00 0.00 C ATOM 321 O VAL A 22 -2.813 -1.912 1.009 1.00 0.00 O ATOM 322 CB VAL A 22 -1.339 0.241 2.306 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.295 1.699 2.780 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.391 -0.519 3.109 1.00 0.00 C ATOM 0 H VAL A 22 -3.755 0.745 0.953 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.840 0.550 0.241 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.365 -0.225 2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.040 1.730 3.839 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.543 2.244 2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.271 2.161 2.628 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.132 -0.489 4.167 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.367 -0.056 2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.427 -1.555 2.773 1.00 0.00 H new ATOM 334 N LYS A 23 -1.462 -1.664 -0.707 1.00 0.00 N ATOM 335 CA LYS A 23 -1.753 -3.041 -1.193 1.00 0.00 C ATOM 336 C LYS A 23 -0.580 -3.944 -0.835 1.00 0.00 C ATOM 337 O LYS A 23 0.567 -3.590 -1.029 1.00 0.00 O ATOM 338 CB LYS A 23 -1.946 -3.021 -2.710 1.00 0.00 C ATOM 339 CG LYS A 23 -2.486 -4.376 -3.171 1.00 0.00 C ATOM 340 CD LYS A 23 -3.094 -4.237 -4.569 1.00 0.00 C ATOM 341 CE LYS A 23 -2.079 -4.698 -5.616 1.00 0.00 C ATOM 342 NZ LYS A 23 -2.329 -3.983 -6.898 1.00 0.00 N ATOM 0 H LYS A 23 -0.805 -1.132 -1.277 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.664 -3.415 -0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.639 -2.227 -2.989 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.999 -2.807 -3.205 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.683 -5.113 -3.184 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.239 -4.737 -2.470 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.004 -4.833 -4.642 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.376 -3.200 -4.753 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.065 -4.499 -5.268 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.159 -5.775 -5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.639 -4.296 -7.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.291 -4.194 -7.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.232 -2.958 -6.749 1.00 0.00 H new ATOM 356 N SER A 24 -0.844 -5.103 -0.301 1.00 0.00 N ATOM 357 CA SER A 24 0.279 -5.998 0.072 1.00 0.00 C ATOM 358 C SER A 24 0.027 -7.420 -0.432 1.00 0.00 C ATOM 359 O SER A 24 -0.878 -8.098 0.014 1.00 0.00 O ATOM 360 CB SER A 24 0.427 -6.018 1.594 1.00 0.00 C ATOM 361 OG SER A 24 1.463 -5.123 1.977 1.00 0.00 O ATOM 0 H SER A 24 -1.778 -5.464 -0.109 1.00 0.00 H new ATOM 0 HA SER A 24 1.193 -5.622 -0.387 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.512 -5.729 2.066 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.658 -7.027 1.935 1.00 0.00 H new ATOM 0 HG SER A 24 1.559 -5.132 2.952 1.00 0.00 H new ATOM 367 N TRP A 25 0.825 -7.876 -1.359 1.00 0.00 N ATOM 368 CA TRP A 25 0.639 -9.259 -1.890 1.00 0.00 C ATOM 369 C TRP A 25 2.002 -9.886 -2.199 1.00 0.00 C ATOM 370 O TRP A 25 2.881 -9.245 -2.741 1.00 0.00 O ATOM 371 CB TRP A 25 -0.172 -9.191 -3.176 1.00 0.00 C ATOM 372 CG TRP A 25 0.627 -8.472 -4.195 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.289 -9.029 -5.230 1.00 0.00 C ATOM 374 CD2 TRP A 25 0.871 -7.060 -4.263 1.00 0.00 C ATOM 375 NE1 TRP A 25 1.905 -8.020 -5.956 1.00 0.00 N ATOM 376 CE2 TRP A 25 1.676 -6.781 -5.389 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.458 -6.005 -3.454 1.00 0.00 C ATOM 378 CZ2 TRP A 25 2.057 -5.474 -5.698 1.00 0.00 C ATOM 379 CZ3 TRP A 25 0.834 -4.704 -3.746 1.00 0.00 C ATOM 380 CH2 TRP A 25 1.634 -4.426 -4.868 1.00 0.00 C ATOM 0 H TRP A 25 1.597 -7.352 -1.772 1.00 0.00 H new ATOM 0 HA TRP A 25 0.121 -9.864 -1.146 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.416 -10.195 -3.524 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.117 -8.676 -3.002 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.332 -10.084 -5.456 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.456 -8.173 -6.800 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.161 -6.203 -2.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.669 -5.273 -6.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.510 -3.897 -3.106 1.00 0.00 H new ATOM 0 HH2 TRP A 25 1.922 -3.409 -5.090 1.00 0.00 H new ATOM 391 N CYS A 26 2.181 -11.136 -1.871 1.00 0.00 N ATOM 392 CA CYS A 26 3.480 -11.807 -2.157 1.00 0.00 C ATOM 393 C CYS A 26 3.216 -13.229 -2.652 1.00 0.00 C ATOM 394 O CYS A 26 2.132 -13.557 -3.094 1.00 0.00 O ATOM 395 CB CYS A 26 4.341 -11.835 -0.880 1.00 0.00 C ATOM 396 SG CYS A 26 3.852 -13.216 0.191 1.00 0.00 S ATOM 0 H CYS A 26 1.482 -11.723 -1.416 1.00 0.00 H new ATOM 0 HA CYS A 26 4.018 -11.256 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.394 -11.930 -1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.232 -10.894 -0.341 1.00 0.00 H new ATOM 401 N ASN A 27 4.200 -14.072 -2.575 1.00 0.00 N ATOM 402 CA ASN A 27 4.021 -15.477 -3.032 1.00 0.00 C ATOM 403 C ASN A 27 4.012 -16.402 -1.813 1.00 0.00 C ATOM 404 O ASN A 27 4.061 -15.954 -0.685 1.00 0.00 O ATOM 405 CB ASN A 27 5.174 -15.861 -3.961 1.00 0.00 C ATOM 406 CG ASN A 27 6.485 -15.297 -3.410 1.00 0.00 C ATOM 407 OD1 ASN A 27 7.129 -15.916 -2.586 1.00 0.00 O ATOM 408 ND2 ASN A 27 6.911 -14.138 -3.833 1.00 0.00 N ATOM 0 H ASN A 27 5.128 -13.850 -2.213 1.00 0.00 H new ATOM 0 HA ASN A 27 3.078 -15.573 -3.571 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.240 -16.946 -4.046 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.992 -15.473 -4.963 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.784 -13.753 -3.472 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.371 -13.618 -4.525 1.00 0.00 H new ATOM 415 N ALA A 28 3.944 -17.687 -2.024 1.00 0.00 N ATOM 416 CA ALA A 28 3.925 -18.626 -0.866 1.00 0.00 C ATOM 417 C ALA A 28 5.335 -18.796 -0.309 1.00 0.00 C ATOM 418 O ALA A 28 5.569 -19.570 0.598 1.00 0.00 O ATOM 419 CB ALA A 28 3.386 -19.986 -1.316 1.00 0.00 C ATOM 0 H ALA A 28 3.901 -18.127 -2.943 1.00 0.00 H new ATOM 0 HA ALA A 28 3.280 -18.218 -0.088 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.373 -20.671 -0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.374 -19.867 -1.702 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.027 -20.390 -2.099 1.00 0.00 H new ATOM 425 N TRP A 29 6.276 -18.091 -0.858 1.00 0.00 N ATOM 426 CA TRP A 29 7.676 -18.211 -0.387 1.00 0.00 C ATOM 427 C TRP A 29 8.297 -16.819 -0.252 1.00 0.00 C ATOM 428 O TRP A 29 9.502 -16.662 -0.270 1.00 0.00 O ATOM 429 CB TRP A 29 8.458 -19.019 -1.405 1.00 0.00 C ATOM 430 CG TRP A 29 7.791 -20.335 -1.624 1.00 0.00 C ATOM 431 CD1 TRP A 29 6.536 -20.537 -2.093 1.00 0.00 C ATOM 432 CD2 TRP A 29 8.351 -21.638 -1.382 1.00 0.00 C ATOM 433 NE1 TRP A 29 6.302 -21.903 -2.151 1.00 0.00 N ATOM 434 CE2 TRP A 29 7.400 -22.624 -1.723 1.00 0.00 C ATOM 435 CE3 TRP A 29 9.593 -22.038 -0.902 1.00 0.00 C ATOM 436 CZ2 TRP A 29 7.686 -23.984 -1.584 1.00 0.00 C ATOM 437 CZ3 TRP A 29 9.896 -23.402 -0.757 1.00 0.00 C ATOM 438 CH2 TRP A 29 8.942 -24.376 -1.100 1.00 0.00 C ATOM 0 H TRP A 29 6.133 -17.430 -1.621 1.00 0.00 H new ATOM 0 HA TRP A 29 7.701 -18.705 0.584 1.00 0.00 H new ATOM 0 HB2 TRP A 29 8.522 -18.472 -2.346 1.00 0.00 H new ATOM 0 HB3 TRP A 29 9.479 -19.172 -1.055 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.836 -19.764 -2.374 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.429 -22.323 -2.470 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.331 -21.294 -0.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 6.947 -24.726 -1.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.863 -23.703 -0.382 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.176 -25.425 -0.991 1.00 0.00 H new ATOM 449 N CYS A 30 7.484 -15.802 -0.124 1.00 0.00 N ATOM 450 CA CYS A 30 8.021 -14.413 0.005 1.00 0.00 C ATOM 451 C CYS A 30 8.729 -14.196 1.347 1.00 0.00 C ATOM 452 O CYS A 30 9.021 -13.073 1.694 1.00 0.00 O ATOM 453 CB CYS A 30 6.884 -13.403 -0.106 1.00 0.00 C ATOM 454 SG CYS A 30 5.568 -13.839 1.061 1.00 0.00 S ATOM 0 H CYS A 30 6.467 -15.874 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 30 8.743 -14.272 -0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.254 -12.400 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.493 -13.391 -1.123 1.00 0.00 H new ATOM 459 N SER A 31 8.994 -15.230 2.108 1.00 0.00 N ATOM 460 CA SER A 31 9.676 -15.033 3.425 1.00 0.00 C ATOM 461 C SER A 31 10.784 -13.993 3.261 1.00 0.00 C ATOM 462 O SER A 31 11.897 -14.309 2.890 1.00 0.00 O ATOM 463 CB SER A 31 10.282 -16.356 3.893 1.00 0.00 C ATOM 464 OG SER A 31 11.096 -16.121 5.035 1.00 0.00 O ATOM 0 H SER A 31 8.769 -16.197 1.876 1.00 0.00 H new ATOM 0 HA SER A 31 8.953 -14.689 4.165 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.491 -17.066 4.135 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.876 -16.800 3.094 1.00 0.00 H new ATOM 0 HG SER A 31 11.485 -16.967 5.339 1.00 0.00 H new ATOM 470 N SER A 32 10.469 -12.749 3.513 1.00 0.00 N ATOM 471 CA SER A 32 11.473 -11.664 3.351 1.00 0.00 C ATOM 472 C SER A 32 12.311 -11.929 2.113 1.00 0.00 C ATOM 473 O SER A 32 13.461 -12.314 2.184 1.00 0.00 O ATOM 474 CB SER A 32 12.377 -11.594 4.564 1.00 0.00 C ATOM 475 OG SER A 32 11.666 -12.033 5.714 1.00 0.00 O ATOM 0 H SER A 32 9.549 -12.439 3.827 1.00 0.00 H new ATOM 0 HA SER A 32 10.949 -10.714 3.246 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.259 -12.216 4.410 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.729 -10.573 4.709 1.00 0.00 H new ATOM 0 HG SER A 32 12.253 -11.989 6.498 1.00 0.00 H new ATOM 481 N ARG A 33 11.730 -11.721 0.981 1.00 0.00 N ATOM 482 CA ARG A 33 12.465 -11.950 -0.295 1.00 0.00 C ATOM 483 C ARG A 33 12.123 -10.836 -1.296 1.00 0.00 C ATOM 484 O ARG A 33 12.530 -9.703 -1.128 1.00 0.00 O ATOM 485 CB ARG A 33 12.077 -13.318 -0.864 1.00 0.00 C ATOM 486 CG ARG A 33 12.904 -13.602 -2.120 1.00 0.00 C ATOM 487 CD ARG A 33 14.246 -14.214 -1.716 1.00 0.00 C ATOM 488 NE ARG A 33 14.995 -14.621 -2.937 1.00 0.00 N ATOM 489 CZ ARG A 33 16.207 -15.089 -2.833 1.00 0.00 C ATOM 490 NH1 ARG A 33 17.215 -14.270 -2.709 1.00 0.00 N ATOM 491 NH2 ARG A 33 16.413 -16.378 -2.851 1.00 0.00 N ATOM 0 H ARG A 33 10.768 -11.399 0.874 1.00 0.00 H new ATOM 0 HA ARG A 33 13.539 -11.934 -0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.249 -14.095 -0.119 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.014 -13.336 -1.104 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.364 -14.283 -2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.066 -12.680 -2.679 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.829 -13.493 -1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.084 -15.078 -1.071 1.00 0.00 H new ATOM 0 HE ARG A 33 14.559 -14.533 -3.855 1.00 0.00 H new ATOM 0 HH11 ARG A 33 17.055 -13.263 -2.693 1.00 0.00 H new ATOM 0 HH12 ARG A 33 18.163 -14.637 -2.628 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.625 -17.019 -2.946 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.362 -16.744 -2.770 1.00 0.00 H new ATOM 505 N GLY A 34 11.384 -11.136 -2.333 1.00 0.00 N ATOM 506 CA GLY A 34 11.032 -10.079 -3.323 1.00 0.00 C ATOM 507 C GLY A 34 9.572 -9.672 -3.130 1.00 0.00 C ATOM 508 O GLY A 34 8.837 -9.479 -4.080 1.00 0.00 O ATOM 0 H GLY A 34 11.011 -12.064 -2.535 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.683 -9.214 -3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.188 -10.448 -4.337 1.00 0.00 H new ATOM 512 N LYS A 35 9.144 -9.542 -1.905 1.00 0.00 N ATOM 513 CA LYS A 35 7.731 -9.151 -1.643 1.00 0.00 C ATOM 514 C LYS A 35 7.341 -7.982 -2.550 1.00 0.00 C ATOM 515 O LYS A 35 8.062 -7.012 -2.675 1.00 0.00 O ATOM 516 CB LYS A 35 7.585 -8.725 -0.180 1.00 0.00 C ATOM 517 CG LYS A 35 7.478 -9.966 0.710 1.00 0.00 C ATOM 518 CD LYS A 35 7.196 -9.538 2.152 1.00 0.00 C ATOM 519 CE LYS A 35 7.679 -10.626 3.113 1.00 0.00 C ATOM 520 NZ LYS A 35 6.627 -10.887 4.136 1.00 0.00 N ATOM 0 H LYS A 35 9.714 -9.690 -1.072 1.00 0.00 H new ATOM 0 HA LYS A 35 7.079 -10.000 -1.847 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.442 -8.123 0.121 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.699 -8.101 -0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.681 -10.617 0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.403 -10.540 0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.701 -8.597 2.368 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.128 -9.365 2.289 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.901 -11.540 2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.604 -10.314 3.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.954 -11.627 4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.436 -10.014 4.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.755 -11.203 3.665 1.00 0.00 H new ATOM 534 N VAL A 36 6.195 -8.058 -3.169 1.00 0.00 N ATOM 535 CA VAL A 36 5.745 -6.943 -4.050 1.00 0.00 C ATOM 536 C VAL A 36 4.686 -6.156 -3.288 1.00 0.00 C ATOM 537 O VAL A 36 3.564 -6.011 -3.725 1.00 0.00 O ATOM 538 CB VAL A 36 5.136 -7.497 -5.344 1.00 0.00 C ATOM 539 CG1 VAL A 36 5.593 -6.641 -6.526 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.589 -8.945 -5.561 1.00 0.00 C ATOM 0 H VAL A 36 5.550 -8.845 -3.103 1.00 0.00 H new ATOM 0 HA VAL A 36 6.591 -6.309 -4.315 1.00 0.00 H new ATOM 0 HB VAL A 36 4.049 -7.471 -5.266 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.162 -7.033 -7.447 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.263 -5.612 -6.379 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.681 -6.667 -6.595 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.151 -9.329 -6.482 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.676 -8.979 -5.634 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.262 -9.558 -4.721 1.00 0.00 H new ATOM 550 N LEU A 37 5.028 -5.682 -2.125 1.00 0.00 N ATOM 551 CA LEU A 37 4.051 -4.943 -1.295 1.00 0.00 C ATOM 552 C LEU A 37 4.369 -3.448 -1.322 1.00 0.00 C ATOM 553 O LEU A 37 5.354 -3.019 -0.769 1.00 0.00 O ATOM 554 CB LEU A 37 4.193 -5.450 0.137 1.00 0.00 C ATOM 555 CG LEU A 37 3.514 -6.815 0.298 1.00 0.00 C ATOM 556 CD1 LEU A 37 3.807 -7.705 -0.915 1.00 0.00 C ATOM 557 CD2 LEU A 37 4.041 -7.492 1.559 1.00 0.00 C ATOM 0 H LEU A 37 5.956 -5.778 -1.712 1.00 0.00 H new ATOM 0 HA LEU A 37 3.040 -5.097 -1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.249 -5.530 0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.749 -4.733 0.828 1.00 0.00 H new ATOM 0 HG LEU A 37 2.437 -6.667 0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.318 -8.670 -0.785 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.429 -7.225 -1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.883 -7.853 -1.006 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.561 -8.463 1.678 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.119 -7.628 1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.820 -6.869 2.426 1.00 0.00 H new ATOM 569 N GLU A 38 3.549 -2.647 -1.952 1.00 0.00 N ATOM 570 CA GLU A 38 3.834 -1.180 -1.984 1.00 0.00 C ATOM 571 C GLU A 38 2.545 -0.385 -1.750 1.00 0.00 C ATOM 572 O GLU A 38 1.447 -0.901 -1.862 1.00 0.00 O ATOM 573 CB GLU A 38 4.426 -0.792 -3.341 1.00 0.00 C ATOM 574 CG GLU A 38 3.870 -1.715 -4.429 1.00 0.00 C ATOM 575 CD GLU A 38 3.765 -0.944 -5.746 1.00 0.00 C ATOM 576 OE1 GLU A 38 2.899 -0.090 -5.843 1.00 0.00 O ATOM 577 OE2 GLU A 38 4.551 -1.224 -6.637 1.00 0.00 O ATOM 0 H GLU A 38 2.703 -2.940 -2.441 1.00 0.00 H new ATOM 0 HA GLU A 38 4.549 -0.948 -1.194 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.183 0.245 -3.571 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.513 -0.865 -3.309 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.520 -2.581 -4.553 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.890 -2.091 -4.136 1.00 0.00 H new ATOM 584 N PHE A 39 2.675 0.877 -1.436 1.00 0.00 N ATOM 585 CA PHE A 39 1.477 1.720 -1.208 1.00 0.00 C ATOM 586 C PHE A 39 1.540 2.921 -2.155 1.00 0.00 C ATOM 587 O PHE A 39 2.608 3.395 -2.487 1.00 0.00 O ATOM 588 CB PHE A 39 1.456 2.190 0.247 1.00 0.00 C ATOM 589 CG PHE A 39 1.847 1.040 1.144 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.360 -0.248 0.880 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.696 1.256 2.238 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.721 -1.319 1.709 1.00 0.00 C ATOM 593 CE2 PHE A 39 3.058 0.185 3.067 1.00 0.00 C ATOM 594 CZ PHE A 39 2.571 -1.104 2.802 1.00 0.00 C ATOM 0 H PHE A 39 3.568 1.358 -1.328 1.00 0.00 H new ATOM 0 HA PHE A 39 0.568 1.151 -1.403 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.145 3.024 0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.462 2.552 0.511 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.706 -0.415 0.037 1.00 0.00 H new ATOM 0 HD2 PHE A 39 3.071 2.248 2.442 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.344 -2.310 1.505 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.712 0.352 3.910 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.851 -1.929 3.440 1.00 0.00 H new ATOM 604 N GLY A 40 0.419 3.412 -2.611 1.00 0.00 N ATOM 605 CA GLY A 40 0.455 4.570 -3.551 1.00 0.00 C ATOM 606 C GLY A 40 -0.658 5.561 -3.214 1.00 0.00 C ATOM 607 O GLY A 40 -1.053 5.708 -2.074 1.00 0.00 O ATOM 0 H GLY A 40 -0.511 3.066 -2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.424 5.066 -3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.340 4.219 -4.576 1.00 0.00 H new ATOM 611 N CYS A 41 -1.167 6.247 -4.204 1.00 0.00 N ATOM 612 CA CYS A 41 -2.241 7.232 -3.954 1.00 0.00 C ATOM 613 C CYS A 41 -3.572 6.574 -4.267 1.00 0.00 C ATOM 614 O CYS A 41 -3.634 5.436 -4.681 1.00 0.00 O ATOM 615 CB CYS A 41 -2.047 8.430 -4.882 1.00 0.00 C ATOM 616 SG CYS A 41 -2.866 9.894 -4.202 1.00 0.00 S ATOM 0 H CYS A 41 -0.878 6.161 -5.178 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.216 7.565 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.983 8.628 -5.013 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.453 8.204 -5.868 1.00 0.00 H new ATOM 621 N ALA A 42 -4.627 7.283 -4.074 1.00 0.00 N ATOM 622 CA ALA A 42 -5.971 6.713 -4.352 1.00 0.00 C ATOM 623 C ALA A 42 -7.052 7.743 -4.039 1.00 0.00 C ATOM 624 O ALA A 42 -6.776 8.866 -3.663 1.00 0.00 O ATOM 625 CB ALA A 42 -6.181 5.470 -3.485 1.00 0.00 C ATOM 0 H ALA A 42 -4.627 8.244 -3.732 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.035 6.442 -5.406 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.166 5.049 -3.686 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.415 4.730 -3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.112 5.745 -2.432 1.00 0.00 H new ATOM 631 N ALA A 43 -8.282 7.359 -4.204 1.00 0.00 N ATOM 632 CA ALA A 43 -9.410 8.286 -3.935 1.00 0.00 C ATOM 633 C ALA A 43 -10.196 7.809 -2.709 1.00 0.00 C ATOM 634 O ALA A 43 -10.578 8.593 -1.862 1.00 0.00 O ATOM 635 CB ALA A 43 -10.335 8.313 -5.152 1.00 0.00 C ATOM 0 H ALA A 43 -8.558 6.429 -4.518 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.020 9.285 -3.742 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.166 8.992 -4.962 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.779 8.656 -6.024 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.720 7.311 -5.338 1.00 0.00 H new ATOM 641 N THR A 44 -10.448 6.531 -2.606 1.00 0.00 N ATOM 642 CA THR A 44 -11.211 6.022 -1.433 1.00 0.00 C ATOM 643 C THR A 44 -10.710 4.625 -1.054 1.00 0.00 C ATOM 644 O THR A 44 -10.812 3.690 -1.823 1.00 0.00 O ATOM 645 CB THR A 44 -12.700 5.952 -1.784 1.00 0.00 C ATOM 646 OG1 THR A 44 -12.980 4.707 -2.410 1.00 0.00 O ATOM 647 CG2 THR A 44 -13.058 7.096 -2.734 1.00 0.00 C ATOM 0 H THR A 44 -10.160 5.822 -3.280 1.00 0.00 H new ATOM 0 HA THR A 44 -11.065 6.697 -0.590 1.00 0.00 H new ATOM 0 HB THR A 44 -13.292 6.042 -0.873 1.00 0.00 H new ATOM 0 HG1 THR A 44 -12.140 4.284 -2.687 1.00 0.00 H new ATOM 0 HG21 THR A 44 -14.118 7.044 -2.983 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.844 8.050 -2.252 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.467 7.010 -3.646 1.00 0.00 H new ATOM 655 N CYS A 45 -10.165 4.492 0.130 1.00 0.00 N ATOM 656 CA CYS A 45 -9.641 3.186 0.607 1.00 0.00 C ATOM 657 C CYS A 45 -10.469 2.023 0.030 1.00 0.00 C ATOM 658 O CYS A 45 -11.625 1.875 0.375 1.00 0.00 O ATOM 659 CB CYS A 45 -9.733 3.163 2.133 1.00 0.00 C ATOM 660 SG CYS A 45 -9.215 1.548 2.761 1.00 0.00 S ATOM 0 H CYS A 45 -10.062 5.256 0.798 1.00 0.00 H new ATOM 0 HA CYS A 45 -8.608 3.068 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -9.103 3.946 2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -10.755 3.373 2.447 1.00 0.00 H new ATOM 665 N PRO A 46 -9.867 1.228 -0.832 1.00 0.00 N ATOM 666 CA PRO A 46 -10.557 0.085 -1.454 1.00 0.00 C ATOM 667 C PRO A 46 -10.561 -1.120 -0.508 1.00 0.00 C ATOM 668 O PRO A 46 -10.130 -1.033 0.625 1.00 0.00 O ATOM 669 CB PRO A 46 -9.720 -0.203 -2.702 1.00 0.00 C ATOM 670 CG PRO A 46 -8.318 0.395 -2.443 1.00 0.00 C ATOM 671 CD PRO A 46 -8.462 1.386 -1.273 1.00 0.00 C ATOM 0 HA PRO A 46 -11.602 0.290 -1.685 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.656 -1.275 -2.886 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -10.175 0.245 -3.585 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.603 -0.390 -2.198 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.944 0.901 -3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.764 1.156 -0.468 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -8.257 2.409 -1.590 1.00 0.00 H new ATOM 679 N SER A 47 -11.046 -2.242 -0.965 1.00 0.00 N ATOM 680 CA SER A 47 -11.082 -3.450 -0.093 1.00 0.00 C ATOM 681 C SER A 47 -10.102 -4.499 -0.629 1.00 0.00 C ATOM 682 O SER A 47 -9.058 -4.173 -1.157 1.00 0.00 O ATOM 683 CB SER A 47 -12.497 -4.027 -0.083 1.00 0.00 C ATOM 684 OG SER A 47 -13.432 -2.972 0.113 1.00 0.00 O ATOM 0 H SER A 47 -11.419 -2.374 -1.905 1.00 0.00 H new ATOM 0 HA SER A 47 -10.795 -3.175 0.922 1.00 0.00 H new ATOM 0 HB2 SER A 47 -12.700 -4.539 -1.024 1.00 0.00 H new ATOM 0 HB3 SER A 47 -12.595 -4.768 0.711 1.00 0.00 H new ATOM 0 HG SER A 47 -14.341 -3.338 0.118 1.00 0.00 H new ATOM 690 N VAL A 48 -10.428 -5.757 -0.493 1.00 0.00 N ATOM 691 CA VAL A 48 -9.515 -6.824 -0.989 1.00 0.00 C ATOM 692 C VAL A 48 -10.070 -7.423 -2.284 1.00 0.00 C ATOM 693 O VAL A 48 -11.247 -7.705 -2.393 1.00 0.00 O ATOM 694 CB VAL A 48 -9.400 -7.914 0.063 1.00 0.00 C ATOM 695 CG1 VAL A 48 -8.556 -9.069 -0.478 1.00 0.00 C ATOM 696 CG2 VAL A 48 -8.741 -7.343 1.320 1.00 0.00 C ATOM 0 H VAL A 48 -11.289 -6.091 -0.059 1.00 0.00 H new ATOM 0 HA VAL A 48 -8.532 -6.396 -1.185 1.00 0.00 H new ATOM 0 HB VAL A 48 -10.396 -8.282 0.310 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -8.477 -9.848 0.280 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -9.029 -9.478 -1.371 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -7.560 -8.705 -0.730 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.659 -8.125 2.075 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.747 -6.971 1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -9.348 -6.525 1.709 1.00 0.00 H new ATOM 706 N ASN A 49 -9.233 -7.618 -3.268 1.00 0.00 N ATOM 707 CA ASN A 49 -9.711 -8.190 -4.547 1.00 0.00 C ATOM 708 C ASN A 49 -9.331 -9.677 -4.627 1.00 0.00 C ATOM 709 O ASN A 49 -9.934 -10.511 -3.981 1.00 0.00 O ATOM 710 CB ASN A 49 -9.089 -7.425 -5.717 1.00 0.00 C ATOM 711 CG ASN A 49 -9.572 -8.030 -7.036 1.00 0.00 C ATOM 712 OD1 ASN A 49 -10.661 -8.562 -7.110 1.00 0.00 O ATOM 713 ND2 ASN A 49 -8.802 -7.974 -8.090 1.00 0.00 N ATOM 0 H ASN A 49 -8.236 -7.403 -3.235 1.00 0.00 H new ATOM 0 HA ASN A 49 -10.796 -8.100 -4.599 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -9.365 -6.372 -5.665 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -8.002 -7.472 -5.659 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -9.116 -8.377 -8.973 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -7.887 -7.528 -8.030 1.00 0.00 H new ATOM 720 N THR A 50 -8.339 -10.020 -5.410 1.00 0.00 N ATOM 721 CA THR A 50 -7.936 -11.451 -5.514 1.00 0.00 C ATOM 722 C THR A 50 -7.257 -11.873 -4.201 1.00 0.00 C ATOM 723 O THR A 50 -7.785 -11.643 -3.131 1.00 0.00 O ATOM 724 CB THR A 50 -6.984 -11.614 -6.707 1.00 0.00 C ATOM 725 OG1 THR A 50 -6.651 -12.986 -6.872 1.00 0.00 O ATOM 726 CG2 THR A 50 -5.714 -10.793 -6.473 1.00 0.00 C ATOM 0 H THR A 50 -7.794 -9.372 -5.979 1.00 0.00 H new ATOM 0 HA THR A 50 -8.806 -12.088 -5.675 1.00 0.00 H new ATOM 0 HB THR A 50 -7.477 -11.256 -7.611 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.045 -13.086 -7.635 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.042 -10.912 -7.323 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.976 -9.741 -6.363 1.00 0.00 H new ATOM 0 HG23 THR A 50 -5.218 -11.140 -5.567 1.00 0.00 H new ATOM 734 N GLY A 51 -6.094 -12.471 -4.256 1.00 0.00 N ATOM 735 CA GLY A 51 -5.408 -12.873 -2.995 1.00 0.00 C ATOM 736 C GLY A 51 -4.542 -11.709 -2.505 1.00 0.00 C ATOM 737 O GLY A 51 -3.516 -11.901 -1.884 1.00 0.00 O ATOM 0 H GLY A 51 -5.593 -12.697 -5.116 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -6.143 -13.141 -2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.791 -13.755 -3.167 1.00 0.00 H new ATOM 741 N THR A 52 -4.954 -10.502 -2.787 1.00 0.00 N ATOM 742 CA THR A 52 -4.173 -9.312 -2.352 1.00 0.00 C ATOM 743 C THR A 52 -4.900 -8.645 -1.182 1.00 0.00 C ATOM 744 O THR A 52 -6.115 -8.609 -1.138 1.00 0.00 O ATOM 745 CB THR A 52 -4.071 -8.334 -3.527 1.00 0.00 C ATOM 746 OG1 THR A 52 -3.129 -8.829 -4.468 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.619 -6.959 -3.029 1.00 0.00 C ATOM 0 H THR A 52 -5.807 -10.290 -3.305 1.00 0.00 H new ATOM 0 HA THR A 52 -3.172 -9.606 -2.036 1.00 0.00 H new ATOM 0 HB THR A 52 -5.049 -8.237 -3.998 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.062 -8.207 -5.222 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.550 -6.271 -3.872 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.342 -6.577 -2.308 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.643 -7.048 -2.552 1.00 0.00 H new ATOM 755 N GLU A 53 -4.178 -8.119 -0.230 1.00 0.00 N ATOM 756 CA GLU A 53 -4.852 -7.466 0.924 1.00 0.00 C ATOM 757 C GLU A 53 -4.642 -5.953 0.856 1.00 0.00 C ATOM 758 O GLU A 53 -3.540 -5.463 1.003 1.00 0.00 O ATOM 759 CB GLU A 53 -4.274 -8.007 2.236 1.00 0.00 C ATOM 760 CG GLU A 53 -2.746 -7.949 2.193 1.00 0.00 C ATOM 761 CD GLU A 53 -2.181 -8.456 3.520 1.00 0.00 C ATOM 762 OE1 GLU A 53 -2.296 -7.741 4.503 1.00 0.00 O ATOM 763 OE2 GLU A 53 -1.640 -9.550 3.532 1.00 0.00 O ATOM 0 H GLU A 53 -3.158 -8.114 -0.202 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.919 -7.684 0.884 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.646 -7.421 3.077 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.604 -9.034 2.393 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.371 -8.557 1.370 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.415 -6.927 2.011 1.00 0.00 H new ATOM 770 N ILE A 54 -5.692 -5.207 0.639 1.00 0.00 N ATOM 771 CA ILE A 54 -5.552 -3.731 0.567 1.00 0.00 C ATOM 772 C ILE A 54 -6.000 -3.125 1.901 1.00 0.00 C ATOM 773 O ILE A 54 -6.682 -3.754 2.685 1.00 0.00 O ATOM 774 CB ILE A 54 -6.404 -3.193 -0.606 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.489 -2.493 -1.612 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.465 -2.195 -0.116 1.00 0.00 C ATOM 777 CD1 ILE A 54 -6.185 -2.422 -2.972 1.00 0.00 C ATOM 0 H ILE A 54 -6.640 -5.560 0.509 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.513 -3.453 0.389 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.914 -4.036 -1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.247 -1.489 -1.263 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.547 -3.035 -1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -8.046 -1.836 -0.965 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.128 -2.688 0.595 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -6.974 -1.352 0.370 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.533 -1.923 -3.689 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -6.404 -3.431 -3.322 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -7.115 -1.861 -2.876 1.00 0.00 H new ATOM 789 N LYS A 55 -5.630 -1.903 2.153 1.00 0.00 N ATOM 790 CA LYS A 55 -6.036 -1.247 3.420 1.00 0.00 C ATOM 791 C LYS A 55 -6.060 0.267 3.213 1.00 0.00 C ATOM 792 O LYS A 55 -5.796 0.762 2.132 1.00 0.00 O ATOM 793 CB LYS A 55 -5.043 -1.604 4.526 1.00 0.00 C ATOM 794 CG LYS A 55 -5.518 -2.869 5.238 1.00 0.00 C ATOM 795 CD LYS A 55 -5.945 -2.524 6.667 1.00 0.00 C ATOM 796 CE LYS A 55 -7.371 -1.971 6.655 1.00 0.00 C ATOM 797 NZ LYS A 55 -7.746 -1.532 8.028 1.00 0.00 N ATOM 0 H LYS A 55 -5.061 -1.329 1.531 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.028 -1.591 3.711 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.051 -1.761 4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.960 -0.782 5.237 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.353 -3.312 4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -4.719 -3.611 5.255 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.893 -3.412 7.297 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.262 -1.789 7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.441 -1.133 5.962 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -8.065 -2.734 6.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.716 -1.156 8.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.695 -2.342 8.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.090 -0.791 8.347 1.00 0.00 H new ATOM 811 N CYS A 56 -6.381 1.006 4.238 1.00 0.00 N ATOM 812 CA CYS A 56 -6.438 2.486 4.099 1.00 0.00 C ATOM 813 C CYS A 56 -5.155 3.099 4.657 1.00 0.00 C ATOM 814 O CYS A 56 -4.548 2.575 5.568 1.00 0.00 O ATOM 815 CB CYS A 56 -7.642 3.023 4.878 1.00 0.00 C ATOM 816 SG CYS A 56 -9.018 1.851 4.748 1.00 0.00 S ATOM 0 H CYS A 56 -6.606 0.648 5.166 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.538 2.750 3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.375 3.172 5.924 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -7.940 3.995 4.484 1.00 0.00 H new ATOM 821 N CYS A 57 -4.735 4.202 4.105 1.00 0.00 N ATOM 822 CA CYS A 57 -3.485 4.846 4.588 1.00 0.00 C ATOM 823 C CYS A 57 -3.426 6.288 4.091 1.00 0.00 C ATOM 824 O CYS A 57 -3.970 6.634 3.058 1.00 0.00 O ATOM 825 CB CYS A 57 -2.281 4.072 4.045 1.00 0.00 C ATOM 826 SG CYS A 57 -0.750 4.833 4.642 1.00 0.00 S ATOM 0 H CYS A 57 -5.205 4.685 3.339 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.468 4.840 5.678 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.331 3.031 4.365 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.298 4.071 2.955 1.00 0.00 H new ATOM 831 N SER A 58 -2.771 7.137 4.818 1.00 0.00 N ATOM 832 CA SER A 58 -2.673 8.550 4.375 1.00 0.00 C ATOM 833 C SER A 58 -1.262 9.078 4.611 1.00 0.00 C ATOM 834 O SER A 58 -0.898 10.136 4.136 1.00 0.00 O ATOM 835 CB SER A 58 -3.682 9.406 5.142 1.00 0.00 C ATOM 836 OG SER A 58 -4.684 8.567 5.700 1.00 0.00 O ATOM 0 H SER A 58 -2.300 6.918 5.696 1.00 0.00 H new ATOM 0 HA SER A 58 -2.896 8.602 3.309 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.177 9.963 5.931 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.136 10.139 4.475 1.00 0.00 H new ATOM 0 HG SER A 58 -5.331 9.114 6.193 1.00 0.00 H new ATOM 842 N ALA A 59 -0.465 8.354 5.331 1.00 0.00 N ATOM 843 CA ALA A 59 0.926 8.820 5.587 1.00 0.00 C ATOM 844 C ALA A 59 1.769 7.640 6.070 1.00 0.00 C ATOM 845 O ALA A 59 1.983 6.683 5.353 1.00 0.00 O ATOM 846 CB ALA A 59 0.895 9.923 6.645 1.00 0.00 C ATOM 0 H ALA A 59 -0.711 7.460 5.755 1.00 0.00 H new ATOM 0 HA ALA A 59 1.367 9.217 4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.910 10.270 6.839 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.289 10.755 6.286 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.464 9.531 7.566 1.00 0.00 H new ATOM 852 N ASP A 60 2.223 7.681 7.296 1.00 0.00 N ATOM 853 CA ASP A 60 3.013 6.549 7.836 1.00 0.00 C ATOM 854 C ASP A 60 2.056 5.668 8.623 1.00 0.00 C ATOM 855 O ASP A 60 2.407 5.057 9.613 1.00 0.00 O ATOM 856 CB ASP A 60 4.120 7.072 8.754 1.00 0.00 C ATOM 857 CG ASP A 60 4.891 5.891 9.348 1.00 0.00 C ATOM 858 OD1 ASP A 60 4.671 4.779 8.896 1.00 0.00 O ATOM 859 OD2 ASP A 60 5.687 6.118 10.243 1.00 0.00 O ATOM 0 H ASP A 60 2.077 8.455 7.944 1.00 0.00 H new ATOM 0 HA ASP A 60 3.483 5.986 7.030 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.797 7.717 8.194 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.690 7.677 9.552 1.00 0.00 H new ATOM 864 N LYS A 61 0.835 5.613 8.174 1.00 0.00 N ATOM 865 CA LYS A 61 -0.185 4.791 8.861 1.00 0.00 C ATOM 866 C LYS A 61 -0.507 3.573 7.996 1.00 0.00 C ATOM 867 O LYS A 61 -1.356 2.768 8.323 1.00 0.00 O ATOM 868 CB LYS A 61 -1.453 5.627 9.072 1.00 0.00 C ATOM 869 CG LYS A 61 -2.621 4.708 9.437 1.00 0.00 C ATOM 870 CD LYS A 61 -3.713 5.521 10.135 1.00 0.00 C ATOM 871 CE LYS A 61 -5.060 4.814 9.974 1.00 0.00 C ATOM 872 NZ LYS A 61 -6.043 5.390 10.934 1.00 0.00 N ATOM 0 H LYS A 61 0.500 6.111 7.349 1.00 0.00 H new ATOM 0 HA LYS A 61 0.192 4.462 9.829 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.291 6.358 9.864 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -1.687 6.186 8.166 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.021 4.237 8.539 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.276 3.906 10.090 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.475 5.636 11.193 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.763 6.523 9.709 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.423 4.929 8.953 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.945 3.745 10.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.958 4.909 10.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.697 5.258 11.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -6.160 6.406 10.743 1.00 0.00 H new ATOM 886 N CYS A 62 0.168 3.438 6.888 1.00 0.00 N ATOM 887 CA CYS A 62 -0.095 2.280 5.990 1.00 0.00 C ATOM 888 C CYS A 62 0.014 0.977 6.787 1.00 0.00 C ATOM 889 O CYS A 62 -0.643 0.000 6.487 1.00 0.00 O ATOM 890 CB CYS A 62 0.934 2.271 4.855 1.00 0.00 C ATOM 891 SG CYS A 62 0.728 3.736 3.797 1.00 0.00 S ATOM 0 H CYS A 62 0.891 4.081 6.566 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.098 2.366 5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.942 2.254 5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.819 1.366 4.259 1.00 0.00 H new ATOM 896 N ASN A 63 0.839 0.952 7.797 1.00 0.00 N ATOM 897 CA ASN A 63 0.988 -0.289 8.605 1.00 0.00 C ATOM 898 C ASN A 63 0.141 -0.183 9.876 1.00 0.00 C ATOM 899 O ASN A 63 -0.196 -1.174 10.492 1.00 0.00 O ATOM 900 CB ASN A 63 2.457 -0.478 8.987 1.00 0.00 C ATOM 901 CG ASN A 63 2.929 0.720 9.811 1.00 0.00 C ATOM 902 OD1 ASN A 63 2.590 0.848 10.970 1.00 0.00 O ATOM 903 ND2 ASN A 63 3.704 1.613 9.257 1.00 0.00 N ATOM 0 H ASN A 63 1.416 1.738 8.097 1.00 0.00 H new ATOM 0 HA ASN A 63 0.652 -1.143 8.017 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.579 -1.397 9.560 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.067 -0.578 8.089 1.00 0.00 H new ATOM 0 HD21 ASN A 63 4.024 2.417 9.798 1.00 0.00 H new ATOM 0 HD22 ASN A 63 3.990 1.507 8.284 1.00 0.00 H new ATOM 910 N THR A 64 -0.210 1.010 10.273 1.00 0.00 N ATOM 911 CA THR A 64 -1.036 1.173 11.502 1.00 0.00 C ATOM 912 C THR A 64 -0.345 0.488 12.683 1.00 0.00 C ATOM 913 O THR A 64 -0.625 -0.653 12.989 1.00 0.00 O ATOM 914 CB THR A 64 -2.408 0.552 11.279 1.00 0.00 C ATOM 915 OG1 THR A 64 -2.427 -0.132 10.033 1.00 0.00 O ATOM 916 CG2 THR A 64 -3.444 1.668 11.273 1.00 0.00 C ATOM 0 H THR A 64 0.040 1.878 9.799 1.00 0.00 H new ATOM 0 HA THR A 64 -1.151 2.234 11.722 1.00 0.00 H new ATOM 0 HB THR A 64 -2.632 -0.161 12.072 1.00 0.00 H new ATOM 0 HG1 THR A 64 -3.311 -0.532 9.893 1.00 0.00 H new ATOM 0 HG21 THR A 64 -4.435 1.243 11.114 1.00 0.00 H new ATOM 0 HG22 THR A 64 -3.422 2.190 12.229 1.00 0.00 H new ATOM 0 HG23 THR A 64 -3.218 2.370 10.471 1.00 0.00 H new ATOM 924 N TYR A 65 0.559 1.183 13.331 1.00 0.00 N ATOM 925 CA TYR A 65 1.299 0.610 14.493 1.00 0.00 C ATOM 926 C TYR A 65 0.439 -0.422 15.234 1.00 0.00 C ATOM 927 O TYR A 65 -0.305 -0.071 16.128 1.00 0.00 O ATOM 928 CB TYR A 65 1.662 1.740 15.459 1.00 0.00 C ATOM 929 CG TYR A 65 2.769 1.281 16.378 1.00 0.00 C ATOM 930 CD1 TYR A 65 2.469 0.491 17.496 1.00 0.00 C ATOM 931 CD2 TYR A 65 4.096 1.647 16.115 1.00 0.00 C ATOM 932 CE1 TYR A 65 3.497 0.065 18.348 1.00 0.00 C ATOM 933 CE2 TYR A 65 5.123 1.222 16.967 1.00 0.00 C ATOM 934 CZ TYR A 65 4.824 0.431 18.084 1.00 0.00 C ATOM 935 OH TYR A 65 5.835 0.011 18.924 1.00 0.00 O ATOM 0 H TYR A 65 0.818 2.141 13.097 1.00 0.00 H new ATOM 0 HA TYR A 65 2.198 0.116 14.125 1.00 0.00 H new ATOM 0 HB2 TYR A 65 1.980 2.621 14.902 1.00 0.00 H new ATOM 0 HB3 TYR A 65 0.788 2.029 16.042 1.00 0.00 H new ATOM 0 HD1 TYR A 65 1.446 0.211 17.701 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.327 2.257 15.254 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.267 -0.546 19.208 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.145 1.504 16.763 1.00 0.00 H new ATOM 0 HH TYR A 65 6.694 0.351 18.597 1.00 0.00 H new ATOM 945 N PRO A 66 0.563 -1.668 14.844 1.00 0.00 N ATOM 946 CA PRO A 66 -0.199 -2.766 15.464 1.00 0.00 C ATOM 947 C PRO A 66 0.428 -3.160 16.806 1.00 0.00 C ATOM 948 O PRO A 66 1.055 -2.310 17.416 1.00 0.00 O ATOM 949 CB PRO A 66 -0.079 -3.907 14.450 1.00 0.00 C ATOM 950 CG PRO A 66 1.182 -3.608 13.605 1.00 0.00 C ATOM 951 CD PRO A 66 1.467 -2.102 13.754 1.00 0.00 C ATOM 952 OXT PRO A 66 0.271 -4.305 17.198 1.00 0.00 O ATOM 0 HA PRO A 66 -1.234 -2.501 15.678 1.00 0.00 H new ATOM 0 HB2 PRO A 66 0.011 -4.868 14.956 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -0.966 -3.961 13.819 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.030 -4.199 13.952 1.00 0.00 H new ATOM 0 HG3 PRO A 66 1.018 -3.869 12.560 1.00 0.00 H new ATOM 0 HD2 PRO A 66 2.511 -1.917 14.005 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.262 -1.564 12.828 1.00 0.00 H new TER 960 PRO A 66