USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Set 1.1: A 29 LYS NZ :NH3+ 168:sc= 0.682 (180deg=0) USER MOD Set 1.2: A 33 ASN : amide:sc= 0.608 K(o=1.3,f=-7.5!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 140:sc= -0.482 (180deg=-3.49!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0194 USER MOD Single : A 12 TYR OH : rot 120:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.67! K(o=-2.7!,f=-2) USER MOD Single : A 17 SER OG : rot 180:sc= -1.37! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 69:sc= 0.848 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 73:sc= 1.2 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ -126:sc= -0.0417 (180deg=-0.304) USER MOD Single : A 42 MET CE :methyl -109:sc= -3.46 (180deg=-5.71!) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -132:sc= -0.0142 (180deg=-0.207) USER MOD Single : A 53 THR OG1 : rot 91:sc= 0.174 USER MOD Single : A 54 THR OG1 : rot -103:sc= -1.26! USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0.28) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.124 12.034 -17.529 1.00 0.00 N ATOM 2 CA MET A 1 -5.718 11.170 -16.459 1.00 0.00 C ATOM 3 C MET A 1 -4.947 11.357 -15.140 1.00 0.00 C ATOM 4 O MET A 1 -4.252 10.461 -14.702 1.00 0.00 O ATOM 5 CB MET A 1 -5.595 9.722 -16.963 1.00 0.00 C ATOM 6 CG MET A 1 -4.126 9.375 -17.226 1.00 0.00 C ATOM 7 SD MET A 1 -4.031 8.071 -18.477 1.00 0.00 S ATOM 8 CE MET A 1 -3.643 6.706 -17.354 1.00 0.00 C ATOM 0 H1 MET A 1 -5.106 11.511 -18.428 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.699 12.893 -17.640 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.154 12.299 -17.263 1.00 0.00 H new ATOM 0 HA MET A 1 -6.758 11.429 -16.262 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.012 9.036 -16.225 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.175 9.597 -17.878 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.587 10.260 -17.565 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.648 9.045 -16.304 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.539 5.783 -17.925 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.709 6.918 -16.833 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.447 6.593 -16.627 1.00 0.00 H new ATOM 20 N PRO A 2 -5.091 12.519 -14.538 1.00 0.00 N ATOM 21 CA PRO A 2 -4.387 12.794 -13.259 1.00 0.00 C ATOM 22 C PRO A 2 -5.026 11.992 -12.114 1.00 0.00 C ATOM 23 O PRO A 2 -5.769 12.533 -11.315 1.00 0.00 O ATOM 24 CB PRO A 2 -4.584 14.293 -13.053 1.00 0.00 C ATOM 25 CG PRO A 2 -5.824 14.630 -13.816 1.00 0.00 C ATOM 26 CD PRO A 2 -5.903 13.670 -14.973 1.00 0.00 C ATOM 0 HA PRO A 2 -3.335 12.509 -13.279 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.693 14.535 -11.996 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.728 14.858 -13.422 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.705 14.541 -13.180 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.790 15.660 -14.171 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.933 13.377 -15.179 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.509 14.114 -15.887 1.00 0.00 H new ATOM 34 N LYS A 3 -4.743 10.708 -12.021 1.00 0.00 N ATOM 35 CA LYS A 3 -5.337 9.887 -10.925 1.00 0.00 C ATOM 36 C LYS A 3 -4.272 8.949 -10.333 1.00 0.00 C ATOM 37 O LYS A 3 -3.277 8.659 -10.971 1.00 0.00 O ATOM 38 CB LYS A 3 -6.457 9.089 -11.593 1.00 0.00 C ATOM 39 CG LYS A 3 -7.516 10.055 -12.130 1.00 0.00 C ATOM 40 CD LYS A 3 -8.626 9.268 -12.831 1.00 0.00 C ATOM 41 CE LYS A 3 -8.059 8.579 -14.076 1.00 0.00 C ATOM 42 NZ LYS A 3 -9.105 8.756 -15.123 1.00 0.00 N ATOM 0 H LYS A 3 -4.128 10.201 -12.657 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.712 10.496 -10.102 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.054 8.485 -12.406 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.906 8.401 -10.877 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.934 10.642 -11.312 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.060 10.758 -12.827 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.045 8.526 -12.151 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.439 9.938 -13.112 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.115 9.030 -14.381 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.863 7.523 -13.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.790 8.310 -16.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.991 8.311 -14.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.266 9.771 -15.285 1.00 0.00 H new ATOM 56 N PHE A 4 -4.464 8.476 -9.117 1.00 0.00 N ATOM 57 CA PHE A 4 -3.449 7.569 -8.497 1.00 0.00 C ATOM 58 C PHE A 4 -4.047 6.166 -8.274 1.00 0.00 C ATOM 59 O PHE A 4 -5.251 5.993 -8.280 1.00 0.00 O ATOM 60 CB PHE A 4 -3.091 8.238 -7.163 1.00 0.00 C ATOM 61 CG PHE A 4 -2.096 7.388 -6.405 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.516 6.653 -5.291 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.759 7.335 -6.818 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.599 5.864 -4.587 1.00 0.00 C ATOM 65 CE2 PHE A 4 0.158 6.546 -6.114 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.262 5.810 -4.999 1.00 0.00 C ATOM 0 H PHE A 4 -5.276 8.680 -8.535 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.571 7.430 -9.128 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.672 9.228 -7.345 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.991 8.378 -6.565 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.548 6.694 -4.974 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.436 7.902 -7.678 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.923 5.297 -3.727 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.190 6.505 -6.431 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.446 5.201 -4.457 1.00 0.00 H new ATOM 76 N TYR A 5 -3.212 5.162 -8.081 1.00 0.00 N ATOM 77 CA TYR A 5 -3.733 3.779 -7.865 1.00 0.00 C ATOM 78 C TYR A 5 -2.950 3.092 -6.730 1.00 0.00 C ATOM 79 O TYR A 5 -1.734 3.127 -6.708 1.00 0.00 O ATOM 80 CB TYR A 5 -3.493 3.063 -9.200 1.00 0.00 C ATOM 81 CG TYR A 5 -3.948 1.623 -9.108 1.00 0.00 C ATOM 82 CD1 TYR A 5 -3.069 0.590 -9.454 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.245 1.325 -8.679 1.00 0.00 C ATOM 84 CE1 TYR A 5 -3.489 -0.743 -9.370 1.00 0.00 C ATOM 85 CE2 TYR A 5 -5.665 -0.008 -8.594 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.787 -1.042 -8.940 1.00 0.00 C ATOM 87 OH TYR A 5 -5.202 -2.356 -8.857 1.00 0.00 O ATOM 0 H TYR A 5 -2.196 5.248 -8.065 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.784 3.765 -7.576 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.034 3.573 -9.997 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.435 3.102 -9.457 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.067 0.821 -9.786 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.923 2.123 -8.413 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.811 -1.541 -9.637 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.666 -0.238 -8.261 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.129 -2.387 -8.541 1.00 0.00 H new ATOM 97 N CYS A 6 -3.631 2.459 -5.794 1.00 0.00 N ATOM 98 CA CYS A 6 -2.907 1.769 -4.681 1.00 0.00 C ATOM 99 C CYS A 6 -3.082 0.248 -4.800 1.00 0.00 C ATOM 100 O CYS A 6 -4.044 -0.305 -4.301 1.00 0.00 O ATOM 101 CB CYS A 6 -3.551 2.276 -3.386 1.00 0.00 C ATOM 102 SG CYS A 6 -2.573 1.710 -1.972 1.00 0.00 S ATOM 0 H CYS A 6 -4.648 2.394 -5.757 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.837 1.978 -4.706 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.604 3.365 -3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.574 1.908 -3.306 1.00 0.00 H new ATOM 107 N ASP A 7 -2.162 -0.442 -5.453 1.00 0.00 N ATOM 108 CA ASP A 7 -2.302 -1.943 -5.585 1.00 0.00 C ATOM 109 C ASP A 7 -2.522 -2.586 -4.199 1.00 0.00 C ATOM 110 O ASP A 7 -3.272 -3.536 -4.071 1.00 0.00 O ATOM 111 CB ASP A 7 -0.994 -2.461 -6.212 1.00 0.00 C ATOM 112 CG ASP A 7 0.197 -2.061 -5.338 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.745 -0.995 -5.569 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.539 -2.827 -4.453 1.00 0.00 O ATOM 0 H ASP A 7 -1.334 -0.041 -5.893 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.160 -2.200 -6.206 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.034 -3.546 -6.313 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.874 -2.051 -7.215 1.00 0.00 H new ATOM 119 N TYR A 8 -1.892 -2.067 -3.161 1.00 0.00 N ATOM 120 CA TYR A 8 -2.104 -2.658 -1.790 1.00 0.00 C ATOM 121 C TYR A 8 -3.591 -2.564 -1.394 1.00 0.00 C ATOM 122 O TYR A 8 -4.091 -3.402 -0.668 1.00 0.00 O ATOM 123 CB TYR A 8 -1.250 -1.832 -0.811 1.00 0.00 C ATOM 124 CG TYR A 8 0.209 -1.951 -1.180 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.868 -0.876 -1.788 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.904 -3.136 -0.910 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.222 -0.986 -2.127 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.258 -3.246 -1.250 1.00 0.00 C ATOM 129 CZ TYR A 8 2.917 -2.171 -1.859 1.00 0.00 C ATOM 130 OH TYR A 8 4.251 -2.279 -2.194 1.00 0.00 O ATOM 0 H TYR A 8 -1.252 -1.274 -3.201 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.818 -3.710 -1.773 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.557 -0.787 -0.838 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.407 -2.184 0.209 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.332 0.038 -1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.396 -3.965 -0.440 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.730 -0.156 -2.595 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.794 -4.160 -1.042 1.00 0.00 H new ATOM 0 HH TYR A 8 4.582 -3.165 -1.939 1.00 0.00 H new ATOM 140 N CYS A 9 -4.305 -1.551 -1.859 1.00 0.00 N ATOM 141 CA CYS A 9 -5.756 -1.423 -1.489 1.00 0.00 C ATOM 142 C CYS A 9 -6.694 -1.915 -2.616 1.00 0.00 C ATOM 143 O CYS A 9 -7.900 -1.903 -2.447 1.00 0.00 O ATOM 144 CB CYS A 9 -5.976 0.072 -1.243 1.00 0.00 C ATOM 145 SG CYS A 9 -5.315 0.520 0.377 1.00 0.00 S ATOM 0 H CYS A 9 -3.946 -0.818 -2.471 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.986 -2.036 -0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.485 0.656 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.039 0.307 -1.291 1.00 0.00 H new ATOM 150 N ASP A 10 -6.181 -2.342 -3.762 1.00 0.00 N ATOM 151 CA ASP A 10 -7.082 -2.815 -4.867 1.00 0.00 C ATOM 152 C ASP A 10 -8.151 -1.752 -5.190 1.00 0.00 C ATOM 153 O ASP A 10 -9.290 -2.080 -5.468 1.00 0.00 O ATOM 154 CB ASP A 10 -7.739 -4.096 -4.341 1.00 0.00 C ATOM 155 CG ASP A 10 -6.894 -5.306 -4.744 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.456 -6.241 -5.288 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.699 -5.275 -4.502 1.00 0.00 O ATOM 0 H ASP A 10 -5.184 -2.381 -3.972 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.528 -2.994 -5.789 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.833 -4.050 -3.256 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.747 -4.192 -4.744 1.00 0.00 H new ATOM 162 N THR A 11 -7.793 -0.484 -5.162 1.00 0.00 N ATOM 163 CA THR A 11 -8.789 0.586 -5.473 1.00 0.00 C ATOM 164 C THR A 11 -8.124 1.686 -6.314 1.00 0.00 C ATOM 165 O THR A 11 -6.916 1.707 -6.458 1.00 0.00 O ATOM 166 CB THR A 11 -9.239 1.133 -4.113 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.191 2.169 -4.314 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.037 1.688 -3.343 1.00 0.00 C ATOM 0 H THR A 11 -6.856 -0.150 -4.937 1.00 0.00 H new ATOM 0 HA THR A 11 -9.636 0.211 -6.048 1.00 0.00 H new ATOM 0 HB THR A 11 -9.688 0.325 -3.535 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.482 2.519 -3.446 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.369 2.074 -2.379 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.308 0.893 -3.184 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.577 2.493 -3.917 1.00 0.00 H new ATOM 176 N TYR A 12 -8.894 2.593 -6.878 1.00 0.00 N ATOM 177 CA TYR A 12 -8.284 3.672 -7.712 1.00 0.00 C ATOM 178 C TYR A 12 -8.574 5.055 -7.105 1.00 0.00 C ATOM 179 O TYR A 12 -9.650 5.293 -6.587 1.00 0.00 O ATOM 180 CB TYR A 12 -8.953 3.531 -9.075 1.00 0.00 C ATOM 181 CG TYR A 12 -8.078 4.155 -10.135 1.00 0.00 C ATOM 182 CD1 TYR A 12 -6.985 3.443 -10.641 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.360 5.439 -10.614 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.172 4.014 -11.625 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.545 6.011 -11.599 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.452 5.298 -12.105 1.00 0.00 C ATOM 187 OH TYR A 12 -5.649 5.863 -13.075 1.00 0.00 O ATOM 0 H TYR A 12 -9.910 2.629 -6.795 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.199 3.583 -7.774 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.122 2.478 -9.302 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.930 4.015 -9.064 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.769 2.452 -10.271 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.205 5.988 -10.225 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.328 3.464 -12.014 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -7.760 7.003 -11.968 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.187 6.062 -13.870 1.00 0.00 H new ATOM 197 N LEU A 13 -7.628 5.972 -7.168 1.00 0.00 N ATOM 198 CA LEU A 13 -7.871 7.338 -6.600 1.00 0.00 C ATOM 199 C LEU A 13 -8.195 8.323 -7.735 1.00 0.00 C ATOM 200 O LEU A 13 -7.904 8.055 -8.886 1.00 0.00 O ATOM 201 CB LEU A 13 -6.568 7.734 -5.893 1.00 0.00 C ATOM 202 CG LEU A 13 -6.505 7.059 -4.520 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.818 5.697 -4.649 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.708 7.942 -3.552 1.00 0.00 C ATOM 0 H LEU A 13 -6.708 5.832 -7.585 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.714 7.351 -5.909 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.710 7.436 -6.496 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.518 8.817 -5.780 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.517 6.921 -4.138 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.774 5.218 -3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.384 5.068 -5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.807 5.834 -5.032 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.663 7.462 -2.575 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.697 8.081 -3.935 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.197 8.912 -3.458 1.00 0.00 H new ATOM 216 N THR A 14 -8.807 9.451 -7.430 1.00 0.00 N ATOM 217 CA THR A 14 -9.152 10.428 -8.521 1.00 0.00 C ATOM 218 C THR A 14 -8.172 11.621 -8.562 1.00 0.00 C ATOM 219 O THR A 14 -7.939 12.181 -9.618 1.00 0.00 O ATOM 220 CB THR A 14 -10.592 10.897 -8.232 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.045 11.701 -9.312 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.659 11.712 -6.933 1.00 0.00 C ATOM 0 H THR A 14 -9.078 9.733 -6.488 1.00 0.00 H new ATOM 0 HA THR A 14 -9.074 9.956 -9.500 1.00 0.00 H new ATOM 0 HB THR A 14 -11.226 10.018 -8.119 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.961 12.001 -9.135 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.687 12.029 -6.755 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.320 11.097 -6.100 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.018 12.590 -7.021 1.00 0.00 H new ATOM 230 N HIS A 15 -7.603 12.026 -7.443 1.00 0.00 N ATOM 231 CA HIS A 15 -6.658 13.187 -7.467 1.00 0.00 C ATOM 232 C HIS A 15 -5.233 12.729 -7.122 1.00 0.00 C ATOM 233 O HIS A 15 -4.961 12.344 -6.000 1.00 0.00 O ATOM 234 CB HIS A 15 -7.179 14.157 -6.403 1.00 0.00 C ATOM 235 CG HIS A 15 -8.570 14.606 -6.761 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.917 14.988 -8.047 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.713 14.737 -6.011 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.220 15.327 -8.032 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.753 15.193 -6.815 1.00 0.00 N ATOM 0 H HIS A 15 -7.753 11.605 -6.526 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.612 13.651 -8.452 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.183 13.672 -5.427 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.516 15.019 -6.328 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.793 14.519 -4.956 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.768 15.666 -8.899 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.715 15.384 -6.535 1.00 0.00 H new ATOM 247 N ASP A 16 -4.318 12.767 -8.071 1.00 0.00 N ATOM 248 CA ASP A 16 -2.915 12.331 -7.770 1.00 0.00 C ATOM 249 C ASP A 16 -2.053 13.539 -7.352 1.00 0.00 C ATOM 250 O ASP A 16 -1.133 13.931 -8.046 1.00 0.00 O ATOM 251 CB ASP A 16 -2.395 11.669 -9.062 1.00 0.00 C ATOM 252 CG ASP A 16 -2.237 12.705 -10.184 1.00 0.00 C ATOM 253 OD1 ASP A 16 -3.168 13.463 -10.400 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.187 12.720 -10.807 1.00 0.00 O ATOM 0 H ASP A 16 -4.482 13.078 -9.029 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.872 11.630 -6.936 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.436 11.188 -8.868 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.086 10.887 -9.378 1.00 0.00 H new ATOM 259 N SER A 17 -2.342 14.125 -6.211 1.00 0.00 N ATOM 260 CA SER A 17 -1.541 15.299 -5.741 1.00 0.00 C ATOM 261 C SER A 17 -0.641 14.885 -4.565 1.00 0.00 C ATOM 262 O SER A 17 -0.681 13.747 -4.139 1.00 0.00 O ATOM 263 CB SER A 17 -2.574 16.342 -5.297 1.00 0.00 C ATOM 264 OG SER A 17 -2.279 17.588 -5.916 1.00 0.00 O ATOM 0 H SER A 17 -3.097 13.840 -5.588 1.00 0.00 H new ATOM 0 HA SER A 17 -0.886 15.691 -6.519 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.578 16.016 -5.570 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.557 16.449 -4.212 1.00 0.00 H new ATOM 0 HG SER A 17 -2.938 18.257 -5.636 1.00 0.00 H new ATOM 270 N PRO A 18 0.151 15.814 -4.073 1.00 0.00 N ATOM 271 CA PRO A 18 1.058 15.501 -2.938 1.00 0.00 C ATOM 272 C PRO A 18 0.270 15.317 -1.627 1.00 0.00 C ATOM 273 O PRO A 18 0.677 14.555 -0.768 1.00 0.00 O ATOM 274 CB PRO A 18 1.975 16.719 -2.860 1.00 0.00 C ATOM 275 CG PRO A 18 1.196 17.834 -3.480 1.00 0.00 C ATOM 276 CD PRO A 18 0.283 17.217 -4.507 1.00 0.00 C ATOM 0 HA PRO A 18 1.604 14.569 -3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.238 16.949 -1.827 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.908 16.545 -3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.621 18.369 -2.724 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.864 18.559 -3.944 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.684 17.719 -4.534 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.706 17.286 -5.509 1.00 0.00 H new ATOM 284 N SER A 19 -0.850 15.996 -1.455 1.00 0.00 N ATOM 285 CA SER A 19 -1.633 15.825 -0.181 1.00 0.00 C ATOM 286 C SER A 19 -2.600 14.637 -0.310 1.00 0.00 C ATOM 287 O SER A 19 -2.754 13.863 0.614 1.00 0.00 O ATOM 288 CB SER A 19 -2.415 17.130 0.026 1.00 0.00 C ATOM 289 OG SER A 19 -1.504 18.220 0.076 1.00 0.00 O ATOM 0 H SER A 19 -1.248 16.649 -2.130 1.00 0.00 H new ATOM 0 HA SER A 19 -0.976 15.622 0.665 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.127 17.273 -0.786 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.991 17.080 0.950 1.00 0.00 H new ATOM 0 HG SER A 19 -2.000 19.055 0.206 1.00 0.00 H new ATOM 295 N VAL A 20 -3.251 14.479 -1.446 1.00 0.00 N ATOM 296 CA VAL A 20 -4.208 13.320 -1.608 1.00 0.00 C ATOM 297 C VAL A 20 -3.463 11.990 -1.389 1.00 0.00 C ATOM 298 O VAL A 20 -3.839 11.202 -0.541 1.00 0.00 O ATOM 299 CB VAL A 20 -4.757 13.404 -3.046 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.653 12.196 -3.351 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.570 14.694 -3.201 1.00 0.00 C ATOM 0 H VAL A 20 -3.165 15.090 -2.258 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.018 13.365 -0.880 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.920 13.404 -3.745 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.032 12.272 -4.370 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.074 11.278 -3.246 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.490 12.179 -2.653 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.961 14.758 -4.217 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.399 14.689 -2.493 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.930 15.554 -3.004 1.00 0.00 H new ATOM 311 N ARG A 21 -2.413 11.724 -2.146 1.00 0.00 N ATOM 312 CA ARG A 21 -1.663 10.425 -1.958 1.00 0.00 C ATOM 313 C ARG A 21 -1.248 10.263 -0.487 1.00 0.00 C ATOM 314 O ARG A 21 -1.507 9.239 0.120 1.00 0.00 O ATOM 315 CB ARG A 21 -0.416 10.497 -2.854 1.00 0.00 C ATOM 316 CG ARG A 21 -0.830 10.345 -4.319 1.00 0.00 C ATOM 317 CD ARG A 21 0.418 10.177 -5.189 1.00 0.00 C ATOM 318 NE ARG A 21 0.007 10.638 -6.544 1.00 0.00 N ATOM 319 CZ ARG A 21 0.659 11.605 -7.130 1.00 0.00 C ATOM 320 NH1 ARG A 21 0.958 12.687 -6.465 1.00 0.00 N ATOM 321 NH2 ARG A 21 1.013 11.490 -8.380 1.00 0.00 N ATOM 0 H ARG A 21 -2.047 12.338 -2.874 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.287 9.572 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.096 11.448 -2.707 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.287 9.710 -2.580 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.485 9.482 -4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.395 11.220 -4.641 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.249 10.769 -4.806 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.749 9.139 -5.209 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.784 10.198 -7.014 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.682 12.777 -5.487 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.468 13.443 -6.923 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.780 10.644 -8.900 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.522 12.246 -8.837 1.00 0.00 H new ATOM 335 N LYS A 22 -0.629 11.269 0.102 1.00 0.00 N ATOM 336 CA LYS A 22 -0.237 11.144 1.552 1.00 0.00 C ATOM 337 C LYS A 22 -1.509 10.993 2.395 1.00 0.00 C ATOM 338 O LYS A 22 -1.560 10.182 3.301 1.00 0.00 O ATOM 339 CB LYS A 22 0.511 12.432 1.933 1.00 0.00 C ATOM 340 CG LYS A 22 1.597 12.107 2.962 1.00 0.00 C ATOM 341 CD LYS A 22 2.491 13.331 3.165 1.00 0.00 C ATOM 342 CE LYS A 22 3.883 12.879 3.609 1.00 0.00 C ATOM 343 NZ LYS A 22 4.780 14.020 3.277 1.00 0.00 N ATOM 0 H LYS A 22 -0.383 12.152 -0.346 1.00 0.00 H new ATOM 0 HA LYS A 22 0.399 10.276 1.726 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.958 12.881 1.046 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.186 13.162 2.343 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.141 11.816 3.908 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.193 11.260 2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.561 13.901 2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.056 13.992 3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.905 12.657 4.676 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.189 11.972 3.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.755 13.786 3.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.744 14.204 2.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.469 14.868 3.792 1.00 0.00 H new ATOM 357 N THR A 23 -2.558 11.742 2.085 1.00 0.00 N ATOM 358 CA THR A 23 -3.842 11.591 2.869 1.00 0.00 C ATOM 359 C THR A 23 -4.268 10.113 2.823 1.00 0.00 C ATOM 360 O THR A 23 -4.639 9.537 3.829 1.00 0.00 O ATOM 361 CB THR A 23 -4.892 12.483 2.174 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.479 13.840 2.251 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.251 12.328 2.859 1.00 0.00 C ATOM 0 H THR A 23 -2.581 12.437 1.339 1.00 0.00 H new ATOM 0 HA THR A 23 -3.729 11.886 3.912 1.00 0.00 H new ATOM 0 HB THR A 23 -4.983 12.181 1.131 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.690 13.974 1.685 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.984 12.962 2.360 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.571 11.288 2.801 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.167 12.624 3.905 1.00 0.00 H new ATOM 371 N HIS A 24 -4.178 9.486 1.663 1.00 0.00 N ATOM 372 CA HIS A 24 -4.537 8.030 1.577 1.00 0.00 C ATOM 373 C HIS A 24 -3.565 7.225 2.461 1.00 0.00 C ATOM 374 O HIS A 24 -3.957 6.276 3.113 1.00 0.00 O ATOM 375 CB HIS A 24 -4.372 7.624 0.097 1.00 0.00 C ATOM 376 CG HIS A 24 -4.662 6.153 -0.055 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.934 5.665 -0.302 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.851 5.053 0.045 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.850 4.321 -0.335 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.598 3.897 -0.125 1.00 0.00 N ATOM 0 H HIS A 24 -3.876 9.915 0.788 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.554 7.839 1.918 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.049 8.206 -0.529 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.359 7.843 -0.241 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.779 6.221 -0.435 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.787 5.082 0.229 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.690 3.666 -0.510 1.00 0.00 H new ATOM 388 N CYS A 25 -2.297 7.596 2.486 1.00 0.00 N ATOM 389 CA CYS A 25 -1.310 6.846 3.327 1.00 0.00 C ATOM 390 C CYS A 25 -1.095 7.565 4.669 1.00 0.00 C ATOM 391 O CYS A 25 0.029 7.794 5.078 1.00 0.00 O ATOM 392 CB CYS A 25 -0.013 6.847 2.513 1.00 0.00 C ATOM 393 SG CYS A 25 1.031 5.463 3.032 1.00 0.00 S ATOM 0 H CYS A 25 -1.911 8.381 1.962 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.652 5.837 3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.239 6.766 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.517 7.789 2.656 1.00 0.00 H new ATOM 0 HG CYS A 25 2.130 5.465 2.338 1.00 0.00 H new ATOM 399 N SER A 26 -2.157 7.922 5.363 1.00 0.00 N ATOM 400 CA SER A 26 -1.992 8.619 6.672 1.00 0.00 C ATOM 401 C SER A 26 -2.579 7.768 7.809 1.00 0.00 C ATOM 402 O SER A 26 -3.169 8.294 8.734 1.00 0.00 O ATOM 403 CB SER A 26 -2.771 9.926 6.525 1.00 0.00 C ATOM 404 OG SER A 26 -2.061 10.801 5.659 1.00 0.00 O ATOM 0 H SER A 26 -3.122 7.759 5.076 1.00 0.00 H new ATOM 0 HA SER A 26 -0.944 8.792 6.916 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.765 9.727 6.125 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.908 10.393 7.500 1.00 0.00 H new ATOM 0 HG SER A 26 -2.140 10.482 4.736 1.00 0.00 H new ATOM 410 N GLY A 27 -2.425 6.458 7.754 1.00 0.00 N ATOM 411 CA GLY A 27 -2.982 5.598 8.837 1.00 0.00 C ATOM 412 C GLY A 27 -2.053 4.402 9.080 1.00 0.00 C ATOM 413 O GLY A 27 -1.721 3.679 8.159 1.00 0.00 O ATOM 0 H GLY A 27 -1.940 5.959 7.008 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.092 6.177 9.754 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.976 5.248 8.561 1.00 0.00 H new ATOM 417 N ARG A 28 -1.640 4.171 10.313 1.00 0.00 N ATOM 418 CA ARG A 28 -0.742 2.989 10.588 1.00 0.00 C ATOM 419 C ARG A 28 -1.388 1.689 10.057 1.00 0.00 C ATOM 420 O ARG A 28 -0.692 0.759 9.694 1.00 0.00 O ATOM 421 CB ARG A 28 -0.576 2.916 12.116 1.00 0.00 C ATOM 422 CG ARG A 28 0.347 1.751 12.483 1.00 0.00 C ATOM 423 CD ARG A 28 0.984 2.014 13.849 1.00 0.00 C ATOM 424 NE ARG A 28 2.379 1.507 13.729 1.00 0.00 N ATOM 425 CZ ARG A 28 3.385 2.299 13.980 1.00 0.00 C ATOM 426 NH1 ARG A 28 3.388 3.518 13.512 1.00 0.00 N ATOM 427 NH2 ARG A 28 4.387 1.874 14.699 1.00 0.00 N ATOM 0 H ARG A 28 -1.880 4.737 11.127 1.00 0.00 H new ATOM 0 HA ARG A 28 0.221 3.101 10.090 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.162 3.852 12.491 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.548 2.785 12.591 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.218 0.819 12.507 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.122 1.634 11.725 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.970 3.076 14.093 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.443 1.498 14.642 1.00 0.00 H new ATOM 0 HE ARG A 28 2.548 0.540 13.451 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.604 3.851 12.951 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.174 4.138 13.708 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.384 0.922 15.065 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.173 2.494 14.895 1.00 0.00 H new ATOM 441 N LYS A 29 -2.708 1.614 10.002 1.00 0.00 N ATOM 442 CA LYS A 29 -3.362 0.359 9.483 1.00 0.00 C ATOM 443 C LYS A 29 -2.913 0.074 8.039 1.00 0.00 C ATOM 444 O LYS A 29 -2.797 -1.072 7.648 1.00 0.00 O ATOM 445 CB LYS A 29 -4.881 0.601 9.521 1.00 0.00 C ATOM 446 CG LYS A 29 -5.432 0.179 10.885 1.00 0.00 C ATOM 447 CD LYS A 29 -5.892 -1.279 10.823 1.00 0.00 C ATOM 448 CE LYS A 29 -7.213 -1.366 10.057 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.104 -2.606 9.241 1.00 0.00 N ATOM 0 H LYS A 29 -3.348 2.354 10.289 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.082 -0.501 10.092 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.097 1.654 9.340 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.370 0.035 8.728 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.665 0.297 11.651 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.266 0.822 11.167 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.134 -1.890 10.332 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.017 -1.675 11.831 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.062 -1.416 10.739 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.362 -0.490 9.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.036 -2.845 8.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.429 -2.453 8.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.770 -3.388 9.840 1.00 0.00 H new ATOM 463 N HIS A 30 -2.666 1.098 7.234 1.00 0.00 N ATOM 464 CA HIS A 30 -2.234 0.844 5.804 1.00 0.00 C ATOM 465 C HIS A 30 -1.062 -0.154 5.756 1.00 0.00 C ATOM 466 O HIS A 30 -1.011 -1.005 4.886 1.00 0.00 O ATOM 467 CB HIS A 30 -1.787 2.197 5.229 1.00 0.00 C ATOM 468 CG HIS A 30 -1.857 2.142 3.727 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.730 2.001 2.934 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.919 2.195 2.862 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.138 1.971 1.651 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.466 2.087 1.551 1.00 0.00 N ATOM 0 H HIS A 30 -2.743 2.080 7.498 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.054 0.416 5.228 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.426 2.995 5.606 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.770 2.424 5.550 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.233 1.932 3.262 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.953 2.304 3.154 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.474 1.866 0.806 1.00 0.00 H new ATOM 480 N LYS A 31 -0.128 -0.070 6.685 1.00 0.00 N ATOM 481 CA LYS A 31 1.021 -1.047 6.667 1.00 0.00 C ATOM 482 C LYS A 31 0.478 -2.466 6.873 1.00 0.00 C ATOM 483 O LYS A 31 0.699 -3.339 6.055 1.00 0.00 O ATOM 484 CB LYS A 31 1.961 -0.658 7.820 1.00 0.00 C ATOM 485 CG LYS A 31 3.399 -1.030 7.454 1.00 0.00 C ATOM 486 CD LYS A 31 4.361 -0.419 8.476 1.00 0.00 C ATOM 487 CE LYS A 31 4.584 -1.408 9.622 1.00 0.00 C ATOM 488 NZ LYS A 31 6.035 -1.302 9.943 1.00 0.00 N ATOM 0 H LYS A 31 -0.110 0.617 7.439 1.00 0.00 H new ATOM 0 HA LYS A 31 1.556 -1.021 5.717 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.890 0.412 8.016 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.663 -1.170 8.735 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.512 -2.114 7.435 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.636 -0.668 6.454 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.311 -0.179 7.999 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.953 0.515 8.862 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.969 -1.157 10.486 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.318 -2.423 9.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.267 -1.952 10.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.595 -1.553 9.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.257 -0.327 10.228 1.00 0.00 H new ATOM 502 N GLU A 32 -0.254 -2.703 7.947 1.00 0.00 N ATOM 503 CA GLU A 32 -0.828 -4.080 8.163 1.00 0.00 C ATOM 504 C GLU A 32 -1.739 -4.441 6.976 1.00 0.00 C ATOM 505 O GLU A 32 -1.751 -5.569 6.520 1.00 0.00 O ATOM 506 CB GLU A 32 -1.647 -4.027 9.463 1.00 0.00 C ATOM 507 CG GLU A 32 -0.748 -4.387 10.648 1.00 0.00 C ATOM 508 CD GLU A 32 -1.503 -4.141 11.955 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.686 -4.439 12.000 1.00 0.00 O ATOM 510 OE2 GLU A 32 -0.886 -3.658 12.891 1.00 0.00 O ATOM 0 H GLU A 32 -0.475 -2.017 8.669 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.043 -4.833 8.236 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.066 -3.030 9.601 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.486 -4.721 9.405 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.443 -5.432 10.583 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.162 -3.787 10.623 1.00 0.00 H new ATOM 517 N ASN A 33 -2.496 -3.485 6.461 1.00 0.00 N ATOM 518 CA ASN A 33 -3.394 -3.787 5.287 1.00 0.00 C ATOM 519 C ASN A 33 -2.567 -4.358 4.121 1.00 0.00 C ATOM 520 O ASN A 33 -3.012 -5.255 3.429 1.00 0.00 O ATOM 521 CB ASN A 33 -4.036 -2.451 4.872 1.00 0.00 C ATOM 522 CG ASN A 33 -5.224 -2.146 5.794 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.268 -2.614 6.914 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.198 -1.377 5.372 1.00 0.00 N ATOM 0 H ASN A 33 -2.530 -2.523 6.798 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.151 -4.525 5.551 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.301 -1.648 4.931 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.370 -2.502 3.836 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.989 -1.174 5.983 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.165 -0.982 4.432 1.00 0.00 H new ATOM 531 N VAL A 34 -1.365 -3.855 3.895 1.00 0.00 N ATOM 532 CA VAL A 34 -0.529 -4.402 2.762 1.00 0.00 C ATOM 533 C VAL A 34 -0.305 -5.917 2.950 1.00 0.00 C ATOM 534 O VAL A 34 -0.265 -6.655 1.984 1.00 0.00 O ATOM 535 CB VAL A 34 0.808 -3.629 2.790 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.801 -4.234 1.785 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.537 -2.171 2.415 1.00 0.00 C ATOM 0 H VAL A 34 -0.934 -3.104 4.434 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.024 -4.273 1.799 1.00 0.00 H new ATOM 0 HB VAL A 34 1.240 -3.693 3.789 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.737 -3.677 1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.990 -5.276 2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.381 -4.179 0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.472 -1.611 2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.104 -2.127 1.416 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.159 -1.734 3.131 1.00 0.00 H new ATOM 547 N LYS A 35 -0.164 -6.392 4.177 1.00 0.00 N ATOM 548 CA LYS A 35 0.048 -7.877 4.385 1.00 0.00 C ATOM 549 C LYS A 35 -1.050 -8.673 3.662 1.00 0.00 C ATOM 550 O LYS A 35 -0.778 -9.687 3.046 1.00 0.00 O ATOM 551 CB LYS A 35 -0.028 -8.130 5.900 1.00 0.00 C ATOM 552 CG LYS A 35 0.662 -9.455 6.232 1.00 0.00 C ATOM 553 CD LYS A 35 -0.061 -10.130 7.400 1.00 0.00 C ATOM 554 CE LYS A 35 0.555 -11.507 7.655 1.00 0.00 C ATOM 555 NZ LYS A 35 0.042 -11.915 8.992 1.00 0.00 N ATOM 0 H LYS A 35 -0.186 -5.830 5.028 1.00 0.00 H new ATOM 0 HA LYS A 35 1.010 -8.194 3.983 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.451 -7.313 6.440 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.069 -8.159 6.223 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.655 -10.109 5.360 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.706 -9.279 6.490 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.018 -9.513 8.295 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.123 -10.231 7.175 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.261 -12.220 6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.644 -11.460 7.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.421 -12.852 9.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.343 -11.221 9.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.997 -11.957 8.967 1.00 0.00 H new ATOM 569 N ASP A 36 -2.284 -8.213 3.712 1.00 0.00 N ATOM 570 CA ASP A 36 -3.384 -8.953 2.996 1.00 0.00 C ATOM 571 C ASP A 36 -3.064 -9.075 1.492 1.00 0.00 C ATOM 572 O ASP A 36 -3.497 -10.011 0.847 1.00 0.00 O ATOM 573 CB ASP A 36 -4.671 -8.135 3.194 1.00 0.00 C ATOM 574 CG ASP A 36 -5.853 -8.884 2.575 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.806 -9.147 1.385 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.786 -9.181 3.304 1.00 0.00 O ATOM 0 H ASP A 36 -2.575 -7.371 4.209 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.492 -9.962 3.393 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.849 -7.968 4.256 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.566 -7.154 2.731 1.00 0.00 H new ATOM 581 N TYR A 37 -2.313 -8.145 0.920 1.00 0.00 N ATOM 582 CA TYR A 37 -1.995 -8.251 -0.550 1.00 0.00 C ATOM 583 C TYR A 37 -0.997 -9.393 -0.801 1.00 0.00 C ATOM 584 O TYR A 37 -1.238 -10.252 -1.629 1.00 0.00 O ATOM 585 CB TYR A 37 -1.380 -6.906 -0.969 1.00 0.00 C ATOM 586 CG TYR A 37 -1.147 -6.902 -2.461 1.00 0.00 C ATOM 587 CD1 TYR A 37 -2.086 -6.308 -3.315 1.00 0.00 C ATOM 588 CD2 TYR A 37 0.008 -7.490 -2.991 1.00 0.00 C ATOM 589 CE1 TYR A 37 -1.869 -6.304 -4.697 1.00 0.00 C ATOM 590 CE2 TYR A 37 0.224 -7.485 -4.375 1.00 0.00 C ATOM 591 CZ TYR A 37 -0.714 -6.892 -5.228 1.00 0.00 C ATOM 592 OH TYR A 37 -0.502 -6.887 -6.591 1.00 0.00 O ATOM 0 H TYR A 37 -1.916 -7.336 1.398 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.893 -8.468 -1.128 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.045 -6.088 -0.692 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.439 -6.744 -0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.977 -5.854 -2.907 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.732 -7.947 -2.333 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -2.593 -5.847 -5.355 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.115 -7.939 -4.784 1.00 0.00 H new ATOM 0 HH TYR A 37 0.346 -7.335 -6.792 1.00 0.00 H new ATOM 602 N TYR A 38 0.123 -9.417 -0.101 1.00 0.00 N ATOM 603 CA TYR A 38 1.116 -10.523 -0.328 1.00 0.00 C ATOM 604 C TYR A 38 0.992 -11.624 0.748 1.00 0.00 C ATOM 605 O TYR A 38 1.971 -12.243 1.114 1.00 0.00 O ATOM 606 CB TYR A 38 2.517 -9.863 -0.333 1.00 0.00 C ATOM 607 CG TYR A 38 2.938 -9.388 1.049 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.650 -8.080 1.460 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.640 -10.246 1.906 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.053 -7.636 2.724 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.041 -9.802 3.171 1.00 0.00 C ATOM 612 CZ TYR A 38 3.748 -8.497 3.580 1.00 0.00 C ATOM 613 OH TYR A 38 4.145 -8.058 4.826 1.00 0.00 O ATOM 0 H TYR A 38 0.387 -8.730 0.605 1.00 0.00 H new ATOM 0 HA TYR A 38 0.932 -11.027 -1.277 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.251 -10.577 -0.708 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.515 -9.017 -1.020 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.116 -7.413 0.800 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.872 -11.252 1.590 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.827 -6.628 3.039 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.577 -10.467 3.832 1.00 0.00 H new ATOM 0 HH TYR A 38 4.615 -8.780 5.293 1.00 0.00 H new ATOM 623 N GLN A 39 -0.203 -11.899 1.238 1.00 0.00 N ATOM 624 CA GLN A 39 -0.349 -12.985 2.273 1.00 0.00 C ATOM 625 C GLN A 39 -0.365 -14.363 1.593 1.00 0.00 C ATOM 626 O GLN A 39 0.221 -15.308 2.086 1.00 0.00 O ATOM 627 CB GLN A 39 -1.683 -12.732 2.993 1.00 0.00 C ATOM 628 CG GLN A 39 -1.681 -13.457 4.341 1.00 0.00 C ATOM 629 CD GLN A 39 -3.123 -13.623 4.835 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.854 -14.454 4.332 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.573 -12.865 5.805 1.00 0.00 N ATOM 0 H GLN A 39 -1.068 -11.428 0.972 1.00 0.00 H new ATOM 0 HA GLN A 39 0.483 -12.973 2.977 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.830 -11.663 3.143 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.512 -13.085 2.380 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.205 -14.433 4.240 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.099 -12.892 5.069 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.964 -12.166 6.231 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.532 -12.974 6.134 1.00 0.00 H new ATOM 640 N LYS A 40 -1.024 -14.485 0.461 1.00 0.00 N ATOM 641 CA LYS A 40 -1.068 -15.803 -0.249 1.00 0.00 C ATOM 642 C LYS A 40 -0.409 -15.692 -1.633 1.00 0.00 C ATOM 643 O LYS A 40 -0.837 -16.330 -2.577 1.00 0.00 O ATOM 644 CB LYS A 40 -2.549 -16.103 -0.409 1.00 0.00 C ATOM 645 CG LYS A 40 -2.776 -17.615 -0.380 1.00 0.00 C ATOM 646 CD LYS A 40 -4.172 -17.933 -0.921 1.00 0.00 C ATOM 647 CE LYS A 40 -5.166 -18.000 0.241 1.00 0.00 C ATOM 648 NZ LYS A 40 -4.928 -19.326 0.874 1.00 0.00 N ATOM 0 H LYS A 40 -1.531 -13.729 0.001 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.536 -16.581 0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.115 -15.625 0.391 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.914 -15.689 -1.349 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.018 -18.119 -0.980 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.676 -17.989 0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.480 -17.168 -1.634 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.159 -18.882 -1.457 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.000 -17.189 0.950 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.193 -17.910 -0.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.824 -19.851 0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.245 -19.865 0.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.548 -19.190 1.832 1.00 0.00 H new ATOM 662 N TRP A 41 0.621 -14.888 -1.768 1.00 0.00 N ATOM 663 CA TRP A 41 1.292 -14.745 -3.105 1.00 0.00 C ATOM 664 C TRP A 41 2.457 -15.740 -3.233 1.00 0.00 C ATOM 665 O TRP A 41 2.572 -16.429 -4.229 1.00 0.00 O ATOM 666 CB TRP A 41 1.810 -13.299 -3.166 1.00 0.00 C ATOM 667 CG TRP A 41 2.418 -13.038 -4.507 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.810 -13.259 -5.695 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.740 -12.511 -4.816 1.00 0.00 C ATOM 670 NE1 TRP A 41 2.675 -12.903 -6.713 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.878 -12.435 -6.222 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.822 -12.095 -4.020 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.049 -11.963 -6.817 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.001 -11.620 -4.615 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.114 -11.554 -6.011 1.00 0.00 C ATOM 0 H TRP A 41 1.025 -14.328 -1.017 1.00 0.00 H new ATOM 0 HA TRP A 41 0.602 -14.956 -3.922 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.992 -12.602 -2.985 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.549 -13.134 -2.382 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.812 -13.650 -5.827 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.452 -12.977 -7.706 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.745 -12.141 -2.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 5.131 -11.914 -7.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.826 -11.303 -3.994 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.024 -11.187 -6.463 1.00 0.00 H new ATOM 686 N MET A 42 3.323 -15.823 -2.243 1.00 0.00 N ATOM 687 CA MET A 42 4.470 -16.777 -2.338 1.00 0.00 C ATOM 688 C MET A 42 4.821 -17.349 -0.955 1.00 0.00 C ATOM 689 O MET A 42 4.759 -18.546 -0.746 1.00 0.00 O ATOM 690 CB MET A 42 5.632 -15.945 -2.887 1.00 0.00 C ATOM 691 CG MET A 42 6.405 -16.761 -3.925 1.00 0.00 C ATOM 692 SD MET A 42 5.380 -16.991 -5.399 1.00 0.00 S ATOM 693 CE MET A 42 5.233 -15.244 -5.849 1.00 0.00 C ATOM 0 H MET A 42 3.282 -15.275 -1.384 1.00 0.00 H new ATOM 0 HA MET A 42 4.238 -17.630 -2.975 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.254 -15.028 -3.339 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.296 -15.649 -2.075 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.331 -16.250 -4.189 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.683 -17.729 -3.508 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.215 -14.903 -5.658 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.930 -14.655 -5.253 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.465 -15.120 -6.907 1.00 0.00 H new ATOM 703 N GLU A 43 5.197 -16.511 -0.008 1.00 0.00 N ATOM 704 CA GLU A 43 5.555 -17.029 1.347 1.00 0.00 C ATOM 705 C GLU A 43 4.666 -16.388 2.423 1.00 0.00 C ATOM 706 O GLU A 43 3.759 -15.637 2.115 1.00 0.00 O ATOM 707 CB GLU A 43 7.016 -16.625 1.550 1.00 0.00 C ATOM 708 CG GLU A 43 7.757 -17.739 2.293 1.00 0.00 C ATOM 709 CD GLU A 43 9.205 -17.804 1.803 1.00 0.00 C ATOM 710 OE1 GLU A 43 9.700 -18.905 1.624 1.00 0.00 O ATOM 711 OE2 GLU A 43 9.794 -16.752 1.616 1.00 0.00 O ATOM 0 H GLU A 43 5.269 -15.500 -0.120 1.00 0.00 H new ATOM 0 HA GLU A 43 5.412 -18.107 1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.490 -16.439 0.586 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.072 -15.696 2.117 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.733 -17.553 3.367 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.262 -18.695 2.124 1.00 0.00 H new ATOM 718 N GLU A 44 4.913 -16.679 3.685 1.00 0.00 N ATOM 719 CA GLU A 44 4.068 -16.078 4.772 1.00 0.00 C ATOM 720 C GLU A 44 4.778 -14.876 5.421 1.00 0.00 C ATOM 721 O GLU A 44 4.141 -13.900 5.771 1.00 0.00 O ATOM 722 CB GLU A 44 3.860 -17.195 5.802 1.00 0.00 C ATOM 723 CG GLU A 44 2.909 -16.709 6.899 1.00 0.00 C ATOM 724 CD GLU A 44 1.467 -17.028 6.504 1.00 0.00 C ATOM 725 OE1 GLU A 44 1.029 -18.133 6.782 1.00 0.00 O ATOM 726 OE2 GLU A 44 0.824 -16.164 5.931 1.00 0.00 O ATOM 0 H GLU A 44 5.656 -17.300 4.005 1.00 0.00 H new ATOM 0 HA GLU A 44 3.122 -15.707 4.378 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.449 -18.080 5.316 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.816 -17.485 6.237 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.153 -17.191 7.846 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.027 -15.636 7.048 1.00 0.00 H new ATOM 733 N GLN A 45 6.087 -14.928 5.589 1.00 0.00 N ATOM 734 CA GLN A 45 6.805 -13.772 6.218 1.00 0.00 C ATOM 735 C GLN A 45 7.564 -12.970 5.149 1.00 0.00 C ATOM 736 O GLN A 45 8.765 -13.106 5.005 1.00 0.00 O ATOM 737 CB GLN A 45 7.784 -14.390 7.223 1.00 0.00 C ATOM 738 CG GLN A 45 8.442 -13.280 8.046 1.00 0.00 C ATOM 739 CD GLN A 45 7.632 -13.042 9.326 1.00 0.00 C ATOM 740 OE1 GLN A 45 6.526 -12.541 9.270 1.00 0.00 O ATOM 741 NE2 GLN A 45 8.133 -13.380 10.491 1.00 0.00 N ATOM 0 H GLN A 45 6.679 -15.714 5.320 1.00 0.00 H new ATOM 0 HA GLN A 45 6.114 -13.083 6.704 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.258 -15.081 7.881 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.545 -14.967 6.697 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.466 -13.557 8.297 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.495 -12.362 7.461 1.00 0.00 H new ATOM 0 HE21 GLN A 45 9.061 -13.801 10.545 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.595 -13.222 11.343 1.00 0.00 H new ATOM 750 N ALA A 46 6.877 -12.131 4.400 1.00 0.00 N ATOM 751 CA ALA A 46 7.564 -11.323 3.349 1.00 0.00 C ATOM 752 C ALA A 46 7.455 -9.827 3.681 1.00 0.00 C ATOM 753 O ALA A 46 6.692 -9.108 3.062 1.00 0.00 O ATOM 754 CB ALA A 46 6.823 -11.646 2.051 1.00 0.00 C ATOM 0 H ALA A 46 5.872 -11.976 4.476 1.00 0.00 H new ATOM 0 HA ALA A 46 8.627 -11.555 3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.270 -11.088 1.228 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.895 -12.714 1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.774 -11.366 2.151 1.00 0.00 H new ATOM 760 N GLN A 47 8.211 -9.348 4.649 1.00 0.00 N ATOM 761 CA GLN A 47 8.136 -7.894 5.000 1.00 0.00 C ATOM 762 C GLN A 47 9.416 -7.161 4.557 1.00 0.00 C ATOM 763 O GLN A 47 9.857 -6.235 5.212 1.00 0.00 O ATOM 764 CB GLN A 47 7.990 -7.849 6.524 1.00 0.00 C ATOM 765 CG GLN A 47 6.958 -6.784 6.906 1.00 0.00 C ATOM 766 CD GLN A 47 7.275 -6.241 8.306 1.00 0.00 C ATOM 767 OE1 GLN A 47 6.635 -6.613 9.269 1.00 0.00 O ATOM 768 NE2 GLN A 47 8.242 -5.369 8.466 1.00 0.00 N ATOM 0 H GLN A 47 8.868 -9.897 5.203 1.00 0.00 H new ATOM 0 HA GLN A 47 7.303 -7.401 4.499 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.679 -8.824 6.899 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.951 -7.622 6.986 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.971 -5.973 6.178 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.955 -7.211 6.889 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.783 -5.053 7.661 1.00 0.00 H new ATOM 0 HE22 GLN A 47 8.453 -5.007 9.396 1.00 0.00 H new ATOM 777 N SER A 48 10.005 -7.551 3.444 1.00 0.00 N ATOM 778 CA SER A 48 11.240 -6.854 2.964 1.00 0.00 C ATOM 779 C SER A 48 10.907 -6.046 1.700 1.00 0.00 C ATOM 780 O SER A 48 11.141 -4.852 1.645 1.00 0.00 O ATOM 781 CB SER A 48 12.243 -7.966 2.645 1.00 0.00 C ATOM 782 OG SER A 48 12.372 -8.820 3.774 1.00 0.00 O ATOM 0 H SER A 48 9.683 -8.318 2.854 1.00 0.00 H new ATOM 0 HA SER A 48 11.642 -6.161 3.703 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.907 -8.537 1.779 1.00 0.00 H new ATOM 0 HB3 SER A 48 13.211 -7.536 2.387 1.00 0.00 H new ATOM 0 HG SER A 48 13.012 -9.534 3.573 1.00 0.00 H new ATOM 788 N LEU A 49 10.346 -6.681 0.689 1.00 0.00 N ATOM 789 CA LEU A 49 9.985 -5.923 -0.565 1.00 0.00 C ATOM 790 C LEU A 49 8.943 -4.816 -0.273 1.00 0.00 C ATOM 791 O LEU A 49 8.823 -3.877 -1.040 1.00 0.00 O ATOM 792 CB LEU A 49 9.409 -6.951 -1.563 1.00 0.00 C ATOM 793 CG LEU A 49 8.146 -7.615 -0.979 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.002 -7.534 -1.995 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.435 -9.090 -0.658 1.00 0.00 C ATOM 0 H LEU A 49 10.125 -7.677 0.675 1.00 0.00 H new ATOM 0 HA LEU A 49 10.866 -5.428 -0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.166 -6.458 -2.504 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.158 -7.711 -1.785 1.00 0.00 H new ATOM 0 HG LEU A 49 7.860 -7.093 -0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.111 -8.004 -1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.789 -6.489 -2.220 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.291 -8.051 -2.910 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.539 -9.555 -0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.727 -9.610 -1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.244 -9.152 0.070 1.00 0.00 H new ATOM 807 N ILE A 50 8.195 -4.899 0.816 1.00 0.00 N ATOM 808 CA ILE A 50 7.183 -3.819 1.108 1.00 0.00 C ATOM 809 C ILE A 50 7.908 -2.538 1.559 1.00 0.00 C ATOM 810 O ILE A 50 7.536 -1.446 1.169 1.00 0.00 O ATOM 811 CB ILE A 50 6.281 -4.356 2.239 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.559 -5.629 1.763 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.248 -3.292 2.648 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.665 -5.317 0.557 1.00 0.00 C ATOM 0 H ILE A 50 8.241 -5.653 1.502 1.00 0.00 H new ATOM 0 HA ILE A 50 6.592 -3.573 0.226 1.00 0.00 H new ATOM 0 HB ILE A 50 6.901 -4.593 3.104 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.291 -6.391 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.957 -6.038 2.574 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.618 -3.684 3.447 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.765 -2.399 2.999 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.628 -3.038 1.789 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.161 -6.227 0.232 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.921 -4.572 0.839 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.276 -4.930 -0.258 1.00 0.00 H new ATOM 826 N ASP A 51 8.939 -2.658 2.374 1.00 0.00 N ATOM 827 CA ASP A 51 9.672 -1.423 2.833 1.00 0.00 C ATOM 828 C ASP A 51 10.532 -0.868 1.686 1.00 0.00 C ATOM 829 O ASP A 51 10.605 0.332 1.491 1.00 0.00 O ATOM 830 CB ASP A 51 10.566 -1.851 4.008 1.00 0.00 C ATOM 831 CG ASP A 51 11.212 -0.614 4.635 1.00 0.00 C ATOM 832 OD1 ASP A 51 12.034 -0.002 3.976 1.00 0.00 O ATOM 833 OD2 ASP A 51 10.871 -0.301 5.764 1.00 0.00 O ATOM 0 H ASP A 51 9.300 -3.541 2.736 1.00 0.00 H new ATOM 0 HA ASP A 51 8.976 -0.641 3.137 1.00 0.00 H new ATOM 0 HB2 ASP A 51 9.975 -2.383 4.753 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.336 -2.540 3.661 1.00 0.00 H new ATOM 838 N LYS A 52 11.186 -1.725 0.926 1.00 0.00 N ATOM 839 CA LYS A 52 12.041 -1.216 -0.209 1.00 0.00 C ATOM 840 C LYS A 52 11.198 -0.387 -1.196 1.00 0.00 C ATOM 841 O LYS A 52 11.685 0.571 -1.767 1.00 0.00 O ATOM 842 CB LYS A 52 12.616 -2.452 -0.919 1.00 0.00 C ATOM 843 CG LYS A 52 13.781 -3.015 -0.103 1.00 0.00 C ATOM 844 CD LYS A 52 14.854 -3.559 -1.049 1.00 0.00 C ATOM 845 CE LYS A 52 16.233 -3.397 -0.405 1.00 0.00 C ATOM 846 NZ LYS A 52 16.587 -1.965 -0.613 1.00 0.00 N ATOM 0 H LYS A 52 11.167 -2.739 1.038 1.00 0.00 H new ATOM 0 HA LYS A 52 12.834 -0.569 0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.841 -3.210 -1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.955 -2.184 -1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.203 -2.236 0.533 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.427 -3.808 0.556 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.664 -4.610 -1.266 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.820 -3.026 -1.999 1.00 0.00 H new ATOM 0 HE2 LYS A 52 16.206 -3.647 0.656 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.966 -4.057 -0.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 17.556 -1.897 -0.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 15.924 -1.539 -1.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.528 -1.458 0.293 1.00 0.00 H new ATOM 860 N THR A 53 9.943 -0.739 -1.407 1.00 0.00 N ATOM 861 CA THR A 53 9.100 0.055 -2.368 1.00 0.00 C ATOM 862 C THR A 53 8.381 1.195 -1.629 1.00 0.00 C ATOM 863 O THR A 53 8.349 2.313 -2.103 1.00 0.00 O ATOM 864 CB THR A 53 8.077 -0.931 -2.962 1.00 0.00 C ATOM 865 OG1 THR A 53 8.755 -2.043 -3.560 1.00 0.00 O ATOM 866 CG2 THR A 53 7.217 -0.211 -4.009 1.00 0.00 C ATOM 0 H THR A 53 9.474 -1.528 -0.963 1.00 0.00 H new ATOM 0 HA THR A 53 9.709 0.509 -3.150 1.00 0.00 H new ATOM 0 HB THR A 53 7.433 -1.303 -2.165 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.860 -2.757 -2.897 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.493 -0.910 -4.429 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.689 0.619 -3.538 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.856 0.171 -4.805 1.00 0.00 H new ATOM 874 N THR A 54 7.804 0.928 -0.475 1.00 0.00 N ATOM 875 CA THR A 54 7.091 2.030 0.274 1.00 0.00 C ATOM 876 C THR A 54 8.047 3.205 0.561 1.00 0.00 C ATOM 877 O THR A 54 7.624 4.345 0.611 1.00 0.00 O ATOM 878 CB THR A 54 6.596 1.420 1.595 1.00 0.00 C ATOM 879 OG1 THR A 54 7.665 0.728 2.223 1.00 0.00 O ATOM 880 CG2 THR A 54 5.450 0.448 1.312 1.00 0.00 C ATOM 0 H THR A 54 7.793 0.014 -0.023 1.00 0.00 H new ATOM 0 HA THR A 54 6.263 2.421 -0.317 1.00 0.00 H new ATOM 0 HB THR A 54 6.240 2.213 2.253 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.555 -0.236 2.087 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.100 0.016 2.249 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.631 0.982 0.830 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.801 -0.347 0.655 1.00 0.00 H new ATOM 888 N ALA A 55 9.330 2.950 0.752 1.00 0.00 N ATOM 889 CA ALA A 55 10.283 4.081 1.036 1.00 0.00 C ATOM 890 C ALA A 55 10.891 4.634 -0.267 1.00 0.00 C ATOM 891 O ALA A 55 11.156 5.816 -0.368 1.00 0.00 O ATOM 892 CB ALA A 55 11.385 3.497 1.933 1.00 0.00 C ATOM 0 H ALA A 55 9.751 2.021 0.724 1.00 0.00 H new ATOM 0 HA ALA A 55 9.768 4.911 1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.109 4.275 2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 55 10.942 3.117 2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.887 2.683 1.410 1.00 0.00 H new ATOM 898 N ALA A 56 11.119 3.800 -1.265 1.00 0.00 N ATOM 899 CA ALA A 56 11.715 4.318 -2.547 1.00 0.00 C ATOM 900 C ALA A 56 10.607 4.804 -3.497 1.00 0.00 C ATOM 901 O ALA A 56 10.766 5.801 -4.176 1.00 0.00 O ATOM 902 CB ALA A 56 12.480 3.144 -3.174 1.00 0.00 C ATOM 0 H ALA A 56 10.922 2.799 -1.248 1.00 0.00 H new ATOM 0 HA ALA A 56 12.375 5.165 -2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.935 3.465 -4.111 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.259 2.810 -2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.790 2.323 -3.368 1.00 0.00 H new ATOM 908 N PHE A 57 9.483 4.113 -3.556 1.00 0.00 N ATOM 909 CA PHE A 57 8.371 4.559 -4.479 1.00 0.00 C ATOM 910 C PHE A 57 8.010 6.035 -4.223 1.00 0.00 C ATOM 911 O PHE A 57 7.702 6.766 -5.147 1.00 0.00 O ATOM 912 CB PHE A 57 7.160 3.659 -4.172 1.00 0.00 C ATOM 913 CG PHE A 57 6.021 3.988 -5.111 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.752 4.275 -4.594 1.00 0.00 C ATOM 915 CD2 PHE A 57 6.233 4.005 -6.496 1.00 0.00 C ATOM 916 CE1 PHE A 57 3.696 4.579 -5.461 1.00 0.00 C ATOM 917 CE2 PHE A 57 5.176 4.310 -7.362 1.00 0.00 C ATOM 918 CZ PHE A 57 3.908 4.597 -6.844 1.00 0.00 C ATOM 0 H PHE A 57 9.287 3.271 -3.014 1.00 0.00 H new ATOM 0 HA PHE A 57 8.676 4.475 -5.522 1.00 0.00 H new ATOM 0 HB2 PHE A 57 7.439 2.611 -4.279 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.843 3.801 -3.139 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.588 4.262 -3.527 1.00 0.00 H new ATOM 0 HD2 PHE A 57 7.212 3.783 -6.895 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.717 4.800 -5.062 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.339 4.324 -8.430 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.093 4.832 -7.512 1.00 0.00 H new ATOM 928 N GLN A 58 8.047 6.484 -2.983 1.00 0.00 N ATOM 929 CA GLN A 58 7.706 7.913 -2.695 1.00 0.00 C ATOM 930 C GLN A 58 8.957 8.679 -2.235 1.00 0.00 C ATOM 931 O GLN A 58 8.884 9.507 -1.346 1.00 0.00 O ATOM 932 CB GLN A 58 6.665 7.862 -1.573 1.00 0.00 C ATOM 933 CG GLN A 58 5.705 9.044 -1.711 1.00 0.00 C ATOM 934 CD GLN A 58 4.570 8.905 -0.690 1.00 0.00 C ATOM 935 OE1 GLN A 58 3.673 8.108 -0.874 1.00 0.00 O ATOM 936 NE2 GLN A 58 4.566 9.650 0.390 1.00 0.00 N ATOM 0 H GLN A 58 8.297 5.924 -2.168 1.00 0.00 H new ATOM 0 HA GLN A 58 7.326 8.428 -3.577 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.112 6.924 -1.619 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.160 7.894 -0.602 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.239 9.980 -1.551 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.297 9.078 -2.721 1.00 0.00 H new ATOM 0 HE21 GLN A 58 5.317 10.321 0.549 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.812 9.558 1.070 1.00 0.00 H new ATOM 945 N GLN A 59 10.104 8.415 -2.830 1.00 0.00 N ATOM 946 CA GLN A 59 11.346 9.139 -2.412 1.00 0.00 C ATOM 947 C GLN A 59 12.350 9.209 -3.580 1.00 0.00 C ATOM 948 O GLN A 59 13.364 8.536 -3.570 1.00 0.00 O ATOM 949 CB GLN A 59 11.918 8.312 -1.260 1.00 0.00 C ATOM 950 CG GLN A 59 12.979 9.131 -0.522 1.00 0.00 C ATOM 951 CD GLN A 59 13.837 8.199 0.343 1.00 0.00 C ATOM 952 OE1 GLN A 59 13.383 7.147 0.748 1.00 0.00 O ATOM 953 NE2 GLN A 59 15.065 8.538 0.650 1.00 0.00 N ATOM 0 H GLN A 59 10.229 7.735 -3.580 1.00 0.00 H new ATOM 0 HA GLN A 59 11.140 10.167 -2.114 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.121 8.026 -0.573 1.00 0.00 H new ATOM 0 HB3 GLN A 59 12.356 7.390 -1.642 1.00 0.00 H new ATOM 0 HG2 GLN A 59 13.608 9.661 -1.238 1.00 0.00 H new ATOM 0 HG3 GLN A 59 12.501 9.886 0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 59 15.450 9.420 0.312 1.00 0.00 H new ATOM 0 HE22 GLN A 59 15.636 7.920 1.227 1.00 0.00 H new ATOM 962 N GLY A 60 12.076 10.017 -4.586 1.00 0.00 N ATOM 963 CA GLY A 60 13.016 10.119 -5.740 1.00 0.00 C ATOM 964 C GLY A 60 14.219 10.990 -5.348 1.00 0.00 C ATOM 965 O GLY A 60 15.182 10.501 -4.784 1.00 0.00 O ATOM 0 H GLY A 60 11.244 10.604 -4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.354 9.126 -6.036 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.506 10.552 -6.601 1.00 0.00 H new ATOM 969 N LYS A 61 14.178 12.275 -5.639 1.00 0.00 N ATOM 970 CA LYS A 61 15.325 13.162 -5.277 1.00 0.00 C ATOM 971 C LYS A 61 14.816 14.432 -4.593 1.00 0.00 C ATOM 972 O LYS A 61 15.535 14.964 -3.763 1.00 0.00 O ATOM 973 CB LYS A 61 15.998 13.502 -6.607 1.00 0.00 C ATOM 974 CG LYS A 61 16.921 12.353 -7.022 1.00 0.00 C ATOM 975 CD LYS A 61 18.149 12.330 -6.111 1.00 0.00 C ATOM 976 CE LYS A 61 19.359 11.822 -6.895 1.00 0.00 C ATOM 977 NZ LYS A 61 20.144 11.019 -5.916 1.00 0.00 N ATOM 978 OXT LYS A 61 13.715 14.851 -4.909 1.00 0.00 O ATOM 0 H LYS A 61 13.402 12.740 -6.109 1.00 0.00 H new ATOM 0 HA LYS A 61 16.015 12.682 -4.582 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.244 13.672 -7.375 1.00 0.00 H new ATOM 0 HB3 LYS A 61 16.570 14.425 -6.512 1.00 0.00 H new ATOM 0 HG2 LYS A 61 16.389 11.404 -6.957 1.00 0.00 H new ATOM 0 HG3 LYS A 61 17.228 12.476 -8.061 1.00 0.00 H new ATOM 0 HD2 LYS A 61 18.347 13.330 -5.725 1.00 0.00 H new ATOM 0 HD3 LYS A 61 17.964 11.687 -5.251 1.00 0.00 H new ATOM 0 HE2 LYS A 61 19.051 11.215 -7.746 1.00 0.00 H new ATOM 0 HE3 LYS A 61 19.949 12.649 -7.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 20.992 10.636 -6.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 20.429 11.624 -5.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 19.560 10.235 -5.562 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.711 2.113 -0.014 1.00 0.00 ZN