USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 332 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 46 HIS : no HD1:sc= -1.64! C(o=-1.6!,f=-2.8!) USER MOD Set 1.2: A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -72:sc= 1.1 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS :FLIP no HE2:sc= 0.438 F(o=-1.5!,f=0.44) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.977 USER MOD Single : A 29 HIS : no HD1:sc= -0.0242 X(o=-0.024,f=0) USER MOD Single : A 30 HIS : no HE2:sc= 0.139 K(o=0.14,f=-0.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.225 X(o=-0.23,f=0) USER MOD Single : A 44 HIS : no HE2:sc= 0.503 K(o=0.5,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -5.642 -6.034 -8.850 1.00 0.00 N ATOM 29 CA CYS A 3 -4.809 -5.284 -7.909 1.00 0.00 C ATOM 30 C CYS A 3 -5.620 -4.197 -7.209 1.00 0.00 C ATOM 31 O CYS A 3 -5.185 -3.050 -7.081 1.00 0.00 O ATOM 32 CB CYS A 3 -3.624 -4.666 -8.654 1.00 0.00 C ATOM 33 SG CYS A 3 -2.481 -5.896 -9.342 1.00 0.00 S ATOM 0 HA CYS A 3 -4.439 -5.970 -7.147 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.000 -4.039 -9.462 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.077 -4.014 -7.973 1.00 0.00 H new ATOM 38 N ASP A 4 -6.775 -4.567 -6.714 1.00 0.00 N ATOM 39 CA ASP A 4 -7.646 -3.602 -6.090 1.00 0.00 C ATOM 40 C ASP A 4 -8.228 -4.131 -4.777 1.00 0.00 C ATOM 41 O ASP A 4 -8.932 -3.418 -4.060 1.00 0.00 O ATOM 42 CB ASP A 4 -8.744 -3.184 -7.080 1.00 0.00 C ATOM 43 CG ASP A 4 -9.557 -2.007 -6.610 1.00 0.00 C ATOM 44 OD1 ASP A 4 -10.795 -2.124 -6.516 1.00 0.00 O ATOM 45 OD2 ASP A 4 -8.967 -0.946 -6.324 1.00 0.00 O ATOM 0 H ASP A 4 -7.132 -5.522 -6.730 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.062 -2.719 -5.829 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.285 -2.940 -8.038 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.409 -4.030 -7.252 1.00 0.00 H new ATOM 50 N HIS A 5 -7.909 -5.368 -4.436 1.00 0.00 N ATOM 51 CA HIS A 5 -8.402 -5.948 -3.191 1.00 0.00 C ATOM 52 C HIS A 5 -7.535 -5.475 -2.052 1.00 0.00 C ATOM 53 O HIS A 5 -6.304 -5.611 -2.113 1.00 0.00 O ATOM 54 CB HIS A 5 -8.379 -7.477 -3.223 1.00 0.00 C ATOM 55 CG HIS A 5 -9.165 -8.103 -4.325 1.00 0.00 C ATOM 56 ND1 HIS A 5 -8.596 -8.660 -5.443 1.00 0.00 N ATOM 57 CD2 HIS A 5 -10.493 -8.304 -4.440 1.00 0.00 C ATOM 58 CE1 HIS A 5 -9.565 -9.181 -6.191 1.00 0.00 C ATOM 59 NE2 HIS A 5 -10.753 -8.991 -5.628 1.00 0.00 N ATOM 0 H HIS A 5 -7.319 -5.986 -4.993 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.435 -5.627 -3.059 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -7.343 -7.807 -3.305 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.758 -7.850 -2.271 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.238 -7.984 -3.726 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.407 -9.690 -7.130 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.662 -9.284 -5.987 1.00 0.00 H new ATOM 67 N PHE A 6 -8.159 -4.910 -1.046 1.00 0.00 N ATOM 68 CA PHE A 6 -7.474 -4.400 0.114 1.00 0.00 C ATOM 69 C PHE A 6 -6.983 -5.556 0.980 1.00 0.00 C ATOM 70 O PHE A 6 -7.763 -6.215 1.685 1.00 0.00 O ATOM 71 CB PHE A 6 -8.410 -3.455 0.890 1.00 0.00 C ATOM 72 CG PHE A 6 -7.841 -2.894 2.163 1.00 0.00 C ATOM 73 CD1 PHE A 6 -8.361 -3.279 3.381 1.00 0.00 C ATOM 74 CD2 PHE A 6 -6.793 -1.992 2.143 1.00 0.00 C ATOM 75 CE1 PHE A 6 -7.851 -2.780 4.558 1.00 0.00 C ATOM 76 CE2 PHE A 6 -6.282 -1.491 3.320 1.00 0.00 C ATOM 77 CZ PHE A 6 -6.810 -1.885 4.526 1.00 0.00 C ATOM 0 H PHE A 6 -9.171 -4.791 -1.011 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.599 -3.827 -0.192 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.686 -2.626 0.238 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.328 -3.993 1.127 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.180 -3.982 3.412 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.373 -1.678 1.199 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.268 -3.091 5.504 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.464 -0.786 3.295 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.407 -1.491 5.447 1.00 0.00 H new ATOM 87 N LEU A 7 -5.704 -5.823 0.887 1.00 0.00 N ATOM 88 CA LEU A 7 -5.084 -6.912 1.609 1.00 0.00 C ATOM 89 C LEU A 7 -4.799 -6.495 3.031 1.00 0.00 C ATOM 90 O LEU A 7 -4.911 -7.292 3.959 1.00 0.00 O ATOM 91 CB LEU A 7 -3.780 -7.332 0.928 1.00 0.00 C ATOM 92 CG LEU A 7 -3.880 -7.772 -0.535 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.518 -8.167 -1.054 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.857 -8.921 -0.694 1.00 0.00 C ATOM 0 H LEU A 7 -5.058 -5.289 0.306 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.771 -7.758 1.611 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.082 -6.497 0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.345 -8.151 1.501 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.252 -6.930 -1.119 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.602 -8.478 -2.095 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.841 -7.316 -0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.127 -8.992 -0.459 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.908 -9.213 -1.743 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.521 -9.769 -0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.845 -8.608 -0.356 1.00 0.00 H new ATOM 106 N GLY A 8 -4.455 -5.250 3.194 1.00 0.00 N ATOM 107 CA GLY A 8 -4.135 -4.726 4.482 1.00 0.00 C ATOM 108 C GLY A 8 -3.470 -3.404 4.331 1.00 0.00 C ATOM 109 O GLY A 8 -3.368 -2.890 3.204 1.00 0.00 O ATOM 0 H GLY A 8 -4.390 -4.572 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.041 -4.623 5.079 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.480 -5.416 5.014 1.00 0.00 H new ATOM 113 N GLU A 9 -3.008 -2.846 5.404 1.00 0.00 N ATOM 114 CA GLU A 9 -2.382 -1.558 5.355 1.00 0.00 C ATOM 115 C GLU A 9 -0.992 -1.610 5.959 1.00 0.00 C ATOM 116 O GLU A 9 -0.742 -2.345 6.922 1.00 0.00 O ATOM 117 CB GLU A 9 -3.257 -0.494 6.030 1.00 0.00 C ATOM 118 CG GLU A 9 -3.613 -0.797 7.469 1.00 0.00 C ATOM 119 CD GLU A 9 -4.523 0.229 8.061 1.00 0.00 C ATOM 120 OE1 GLU A 9 -5.755 0.042 8.022 1.00 0.00 O ATOM 121 OE2 GLU A 9 -4.038 1.243 8.572 1.00 0.00 O ATOM 0 H GLU A 9 -3.052 -3.264 6.333 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.273 -1.271 4.309 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.738 0.464 5.991 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.177 -0.381 5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.090 -1.776 7.524 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.700 -0.854 8.062 1.00 0.00 H new ATOM 128 N ALA A 10 -0.100 -0.864 5.384 1.00 0.00 N ATOM 129 CA ALA A 10 1.268 -0.805 5.829 1.00 0.00 C ATOM 130 C ALA A 10 1.618 0.627 6.218 1.00 0.00 C ATOM 131 O ALA A 10 1.148 1.577 5.578 1.00 0.00 O ATOM 132 CB ALA A 10 2.197 -1.306 4.728 1.00 0.00 C ATOM 0 H ALA A 10 -0.299 -0.268 4.580 1.00 0.00 H new ATOM 0 HA ALA A 10 1.393 -1.446 6.702 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.230 -1.258 5.073 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.945 -2.337 4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.081 -0.682 3.842 1.00 0.00 H new ATOM 138 N PRO A 11 2.408 0.817 7.277 1.00 0.00 N ATOM 139 CA PRO A 11 2.817 2.146 7.719 1.00 0.00 C ATOM 140 C PRO A 11 3.958 2.699 6.853 1.00 0.00 C ATOM 141 O PRO A 11 5.091 2.222 6.920 1.00 0.00 O ATOM 142 CB PRO A 11 3.290 1.906 9.158 1.00 0.00 C ATOM 143 CG PRO A 11 3.776 0.489 9.171 1.00 0.00 C ATOM 144 CD PRO A 11 2.969 -0.252 8.140 1.00 0.00 C ATOM 0 HA PRO A 11 2.015 2.881 7.645 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.085 2.599 9.434 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.478 2.052 9.871 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.840 0.442 8.937 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.646 0.044 10.158 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.591 -0.940 7.567 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.180 -0.845 8.603 1.00 0.00 H new ATOM 152 N VAL A 12 3.657 3.652 6.003 1.00 0.00 N ATOM 153 CA VAL A 12 4.669 4.225 5.135 1.00 0.00 C ATOM 154 C VAL A 12 4.660 5.730 5.260 1.00 0.00 C ATOM 155 O VAL A 12 3.759 6.397 4.754 1.00 0.00 O ATOM 156 CB VAL A 12 4.466 3.828 3.639 1.00 0.00 C ATOM 157 CG1 VAL A 12 5.576 4.404 2.758 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.400 2.318 3.481 1.00 0.00 C ATOM 0 H VAL A 12 2.724 4.049 5.891 1.00 0.00 H new ATOM 0 HA VAL A 12 5.631 3.824 5.455 1.00 0.00 H new ATOM 0 HB VAL A 12 3.516 4.252 3.313 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.407 4.111 1.722 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.572 5.491 2.832 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.541 4.021 3.091 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.258 2.068 2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.329 1.874 3.837 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.565 1.927 4.063 1.00 0.00 H new ATOM 168 N TYR A 13 5.624 6.252 5.966 1.00 0.00 N ATOM 169 CA TYR A 13 5.758 7.667 6.119 1.00 0.00 C ATOM 170 C TYR A 13 7.242 8.015 6.103 1.00 0.00 C ATOM 171 O TYR A 13 8.034 7.345 6.767 1.00 0.00 O ATOM 172 CB TYR A 13 5.103 8.148 7.427 1.00 0.00 C ATOM 173 CG TYR A 13 5.055 9.656 7.558 1.00 0.00 C ATOM 174 CD1 TYR A 13 6.069 10.361 8.189 1.00 0.00 C ATOM 175 CD2 TYR A 13 4.003 10.373 7.021 1.00 0.00 C ATOM 176 CE1 TYR A 13 6.030 11.732 8.274 1.00 0.00 C ATOM 177 CE2 TYR A 13 3.954 11.743 7.109 1.00 0.00 C ATOM 178 CZ TYR A 13 4.972 12.415 7.733 1.00 0.00 C ATOM 179 OH TYR A 13 4.936 13.775 7.806 1.00 0.00 O ATOM 0 H TYR A 13 6.337 5.706 6.450 1.00 0.00 H new ATOM 0 HA TYR A 13 5.248 8.171 5.298 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.088 7.754 7.483 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.652 7.735 8.273 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.901 9.825 8.620 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.203 9.846 6.522 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.829 12.268 8.764 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.120 12.286 6.690 1.00 0.00 H new ATOM 0 HH TYR A 13 4.120 14.104 7.374 1.00 0.00 H new ATOM 189 N PRO A 14 7.655 9.022 5.323 1.00 0.00 N ATOM 190 CA PRO A 14 6.767 9.783 4.435 1.00 0.00 C ATOM 191 C PRO A 14 6.389 8.972 3.193 1.00 0.00 C ATOM 192 O PRO A 14 6.974 7.916 2.921 1.00 0.00 O ATOM 193 CB PRO A 14 7.619 11.006 4.040 1.00 0.00 C ATOM 194 CG PRO A 14 8.802 10.963 4.949 1.00 0.00 C ATOM 195 CD PRO A 14 9.019 9.521 5.261 1.00 0.00 C ATOM 0 HA PRO A 14 5.824 10.047 4.914 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.923 10.954 2.994 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.060 11.933 4.164 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.680 11.396 4.470 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.619 11.537 5.857 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.603 9.019 4.490 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.549 9.382 6.203 1.00 0.00 H new ATOM 203 N CYS A 15 5.425 9.444 2.466 1.00 0.00 N ATOM 204 CA CYS A 15 4.954 8.747 1.299 1.00 0.00 C ATOM 205 C CYS A 15 5.784 9.032 0.071 1.00 0.00 C ATOM 206 O CYS A 15 6.111 10.179 -0.246 1.00 0.00 O ATOM 207 CB CYS A 15 3.480 9.058 1.019 1.00 0.00 C ATOM 208 SG CYS A 15 2.875 8.441 -0.599 1.00 0.00 S ATOM 0 H CYS A 15 4.940 10.320 2.660 1.00 0.00 H new ATOM 0 HA CYS A 15 5.057 7.685 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.872 8.623 1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.334 10.137 1.061 1.00 0.00 H new ATOM 213 N LYS A 16 6.131 7.967 -0.575 1.00 0.00 N ATOM 214 CA LYS A 16 6.736 7.928 -1.822 1.00 0.00 C ATOM 215 C LYS A 16 6.015 6.814 -2.515 1.00 0.00 C ATOM 216 O LYS A 16 5.923 5.718 -1.960 1.00 0.00 O ATOM 217 CB LYS A 16 8.211 7.591 -1.676 1.00 0.00 C ATOM 218 CG LYS A 16 8.955 7.415 -2.975 1.00 0.00 C ATOM 219 CD LYS A 16 8.877 8.668 -3.786 1.00 0.00 C ATOM 220 CE LYS A 16 9.612 8.517 -5.108 1.00 0.00 C ATOM 221 NZ LYS A 16 9.582 9.746 -5.918 1.00 0.00 N ATOM 0 H LYS A 16 5.975 7.035 -0.192 1.00 0.00 H new ATOM 0 HA LYS A 16 6.683 8.875 -2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.694 8.382 -1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.303 6.674 -1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.997 7.166 -2.775 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.531 6.582 -3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.833 8.917 -3.974 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.306 9.496 -3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.648 8.240 -4.913 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.165 7.701 -5.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.097 9.588 -6.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.595 9.999 -6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.032 10.521 -5.390 1.00 0.00 H new ATOM 235 N GLU A 17 5.479 7.081 -3.660 1.00 0.00 N ATOM 236 CA GLU A 17 4.680 6.098 -4.389 1.00 0.00 C ATOM 237 C GLU A 17 5.398 4.760 -4.637 1.00 0.00 C ATOM 238 O GLU A 17 4.804 3.682 -4.469 1.00 0.00 O ATOM 239 CB GLU A 17 4.021 6.696 -5.646 1.00 0.00 C ATOM 240 CG GLU A 17 4.896 7.610 -6.492 1.00 0.00 C ATOM 241 CD GLU A 17 6.093 6.933 -7.087 1.00 0.00 C ATOM 242 OE1 GLU A 17 5.949 6.242 -8.110 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.208 7.083 -6.537 1.00 0.00 O ATOM 0 H GLU A 17 5.571 7.980 -4.133 1.00 0.00 H new ATOM 0 HA GLU A 17 3.862 5.831 -3.720 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.674 5.876 -6.274 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.138 7.256 -5.337 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.292 8.030 -7.297 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.232 8.444 -5.877 1.00 0.00 H new ATOM 250 N LYS A 18 6.669 4.828 -4.988 1.00 0.00 N ATOM 251 CA LYS A 18 7.474 3.636 -5.188 1.00 0.00 C ATOM 252 C LYS A 18 7.696 2.907 -3.859 1.00 0.00 C ATOM 253 O LYS A 18 7.614 1.672 -3.796 1.00 0.00 O ATOM 254 CB LYS A 18 8.824 3.983 -5.828 1.00 0.00 C ATOM 255 CG LYS A 18 9.696 2.764 -6.085 1.00 0.00 C ATOM 256 CD LYS A 18 11.054 3.134 -6.631 1.00 0.00 C ATOM 257 CE LYS A 18 11.905 1.893 -6.831 1.00 0.00 C ATOM 258 NZ LYS A 18 13.273 2.211 -7.279 1.00 0.00 N ATOM 0 H LYS A 18 7.170 5.703 -5.142 1.00 0.00 H new ATOM 0 HA LYS A 18 6.931 2.977 -5.866 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.649 4.502 -6.770 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.360 4.675 -5.178 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.820 2.207 -5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.192 2.102 -6.789 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.940 3.660 -7.579 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.554 3.818 -5.945 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.953 1.335 -5.896 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.428 1.244 -7.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.812 1.330 -7.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.232 2.720 -8.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.741 2.808 -6.568 1.00 0.00 H new ATOM 272 N ALA A 19 7.948 3.681 -2.804 1.00 0.00 N ATOM 273 CA ALA A 19 8.192 3.132 -1.471 1.00 0.00 C ATOM 274 C ALA A 19 6.960 2.420 -0.972 1.00 0.00 C ATOM 275 O ALA A 19 7.035 1.294 -0.513 1.00 0.00 O ATOM 276 CB ALA A 19 8.582 4.230 -0.489 1.00 0.00 C ATOM 0 H ALA A 19 7.989 4.699 -2.848 1.00 0.00 H new ATOM 0 HA ALA A 19 9.018 2.424 -1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.757 3.793 0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.491 4.722 -0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.777 4.962 -0.423 1.00 0.00 H new ATOM 282 N CYS A 20 5.832 3.084 -1.120 1.00 0.00 N ATOM 283 CA CYS A 20 4.535 2.583 -0.707 1.00 0.00 C ATOM 284 C CYS A 20 4.264 1.217 -1.344 1.00 0.00 C ATOM 285 O CYS A 20 3.966 0.232 -0.649 1.00 0.00 O ATOM 286 CB CYS A 20 3.464 3.599 -1.117 1.00 0.00 C ATOM 287 SG CYS A 20 1.792 3.184 -0.596 1.00 0.00 S ATOM 0 H CYS A 20 5.790 4.012 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 20 4.515 2.453 0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.728 4.572 -0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.477 3.701 -2.202 1.00 0.00 H new ATOM 292 N LYS A 21 4.446 1.152 -2.655 1.00 0.00 N ATOM 293 CA LYS A 21 4.248 -0.067 -3.408 1.00 0.00 C ATOM 294 C LYS A 21 5.227 -1.160 -2.960 1.00 0.00 C ATOM 295 O LYS A 21 4.836 -2.323 -2.809 1.00 0.00 O ATOM 296 CB LYS A 21 4.388 0.226 -4.903 1.00 0.00 C ATOM 297 CG LYS A 21 4.253 -0.980 -5.814 1.00 0.00 C ATOM 298 CD LYS A 21 4.323 -0.561 -7.268 1.00 0.00 C ATOM 299 CE LYS A 21 4.305 -1.757 -8.195 1.00 0.00 C ATOM 300 NZ LYS A 21 4.294 -1.349 -9.612 1.00 0.00 N ATOM 0 H LYS A 21 4.736 1.948 -3.223 1.00 0.00 H new ATOM 0 HA LYS A 21 3.242 -0.441 -3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.634 0.960 -5.185 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.361 0.686 -5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.046 -1.696 -5.598 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.306 -1.484 -5.621 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.482 0.092 -7.500 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.231 0.017 -7.437 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.179 -2.380 -8.002 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.426 -2.367 -7.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.282 -2.195 -10.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.447 -0.776 -9.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.145 -0.788 -9.818 1.00 0.00 H new ATOM 314 N SER A 22 6.478 -0.775 -2.720 1.00 0.00 N ATOM 315 CA SER A 22 7.496 -1.711 -2.278 1.00 0.00 C ATOM 316 C SER A 22 7.105 -2.309 -0.939 1.00 0.00 C ATOM 317 O SER A 22 6.976 -3.521 -0.823 1.00 0.00 O ATOM 318 CB SER A 22 8.873 -1.027 -2.166 1.00 0.00 C ATOM 319 OG SER A 22 9.900 -1.971 -1.853 1.00 0.00 O ATOM 0 H SER A 22 6.807 0.184 -2.826 1.00 0.00 H new ATOM 0 HA SER A 22 7.571 -2.505 -3.021 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.110 -0.527 -3.105 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.837 -0.257 -1.395 1.00 0.00 H new ATOM 0 HG SER A 22 9.806 -2.259 -0.921 1.00 0.00 H new ATOM 325 N VAL A 23 6.855 -1.440 0.044 1.00 0.00 N ATOM 326 CA VAL A 23 6.511 -1.855 1.401 1.00 0.00 C ATOM 327 C VAL A 23 5.300 -2.789 1.385 1.00 0.00 C ATOM 328 O VAL A 23 5.308 -3.840 2.033 1.00 0.00 O ATOM 329 CB VAL A 23 6.256 -0.629 2.332 1.00 0.00 C ATOM 330 CG1 VAL A 23 5.865 -1.068 3.730 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.493 0.256 2.403 1.00 0.00 C ATOM 0 H VAL A 23 6.886 -0.428 -0.082 1.00 0.00 H new ATOM 0 HA VAL A 23 7.364 -2.399 1.808 1.00 0.00 H new ATOM 0 HB VAL A 23 5.430 -0.061 1.904 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.695 -0.190 4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.952 -1.662 3.683 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.667 -1.668 4.160 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.296 1.105 3.057 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.330 -0.320 2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.740 0.616 1.404 1.00 0.00 H new ATOM 341 N CYS A 24 4.298 -2.437 0.601 1.00 0.00 N ATOM 342 CA CYS A 24 3.129 -3.279 0.442 1.00 0.00 C ATOM 343 C CYS A 24 3.469 -4.672 -0.072 1.00 0.00 C ATOM 344 O CYS A 24 2.964 -5.647 0.453 1.00 0.00 O ATOM 345 CB CYS A 24 2.064 -2.611 -0.417 1.00 0.00 C ATOM 346 SG CYS A 24 1.120 -1.349 0.481 1.00 0.00 S ATOM 0 H CYS A 24 4.271 -1.571 0.063 1.00 0.00 H new ATOM 0 HA CYS A 24 2.713 -3.412 1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.539 -2.153 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.379 -3.371 -0.793 1.00 0.00 H new ATOM 351 N LYS A 25 4.367 -4.770 -1.042 1.00 0.00 N ATOM 352 CA LYS A 25 4.753 -6.069 -1.595 1.00 0.00 C ATOM 353 C LYS A 25 5.671 -6.827 -0.646 1.00 0.00 C ATOM 354 O LYS A 25 5.796 -8.050 -0.718 1.00 0.00 O ATOM 355 CB LYS A 25 5.444 -5.920 -2.944 1.00 0.00 C ATOM 356 CG LYS A 25 4.572 -5.347 -4.048 1.00 0.00 C ATOM 357 CD LYS A 25 5.314 -5.303 -5.382 1.00 0.00 C ATOM 358 CE LYS A 25 5.769 -6.697 -5.819 1.00 0.00 C ATOM 359 NZ LYS A 25 6.458 -6.688 -7.123 1.00 0.00 N ATOM 0 H LYS A 25 4.842 -3.972 -1.464 1.00 0.00 H new ATOM 0 HA LYS A 25 3.831 -6.636 -1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.317 -5.279 -2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.809 -6.898 -3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.671 -5.951 -4.152 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.252 -4.341 -3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.665 -4.875 -6.146 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.180 -4.647 -5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.436 -7.111 -5.063 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.903 -7.357 -5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.745 -7.657 -7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.815 -6.320 -7.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.301 -6.081 -7.066 1.00 0.00 H new ATOM 373 N GLU A 26 6.347 -6.100 0.203 1.00 0.00 N ATOM 374 CA GLU A 26 7.246 -6.698 1.154 1.00 0.00 C ATOM 375 C GLU A 26 6.476 -7.302 2.330 1.00 0.00 C ATOM 376 O GLU A 26 6.871 -8.334 2.873 1.00 0.00 O ATOM 377 CB GLU A 26 8.325 -5.695 1.582 1.00 0.00 C ATOM 378 CG GLU A 26 9.201 -5.250 0.406 1.00 0.00 C ATOM 379 CD GLU A 26 10.282 -4.271 0.778 1.00 0.00 C ATOM 380 OE1 GLU A 26 10.063 -3.044 0.695 1.00 0.00 O ATOM 381 OE2 GLU A 26 11.391 -4.708 1.133 1.00 0.00 O ATOM 0 H GLU A 26 6.291 -5.083 0.255 1.00 0.00 H new ATOM 0 HA GLU A 26 7.769 -7.528 0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.850 -4.822 2.030 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.953 -6.145 2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.662 -6.130 -0.043 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.565 -4.800 -0.356 1.00 0.00 H new ATOM 388 N HIS A 27 5.369 -6.679 2.696 1.00 0.00 N ATOM 389 CA HIS A 27 4.505 -7.226 3.745 1.00 0.00 C ATOM 390 C HIS A 27 3.534 -8.240 3.154 1.00 0.00 C ATOM 391 O HIS A 27 3.336 -9.325 3.700 1.00 0.00 O ATOM 392 CB HIS A 27 3.711 -6.131 4.491 1.00 0.00 C ATOM 393 CG HIS A 27 4.532 -5.215 5.349 1.00 0.00 C ATOM 394 ND1 HIS A 27 5.380 -4.239 4.999 1.00 0.00 N flip ATOM 395 CD2 HIS A 27 4.513 -5.221 6.726 1.00 0.00 C flip ATOM 396 CE1 HIS A 27 5.900 -3.632 6.142 1.00 0.00 C flip ATOM 397 NE2 HIS A 27 5.340 -4.264 7.157 1.00 0.00 N flip ATOM 0 H HIS A 27 5.043 -5.801 2.291 1.00 0.00 H new ATOM 0 HA HIS A 27 5.160 -7.712 4.469 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.175 -5.530 3.756 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.960 -6.613 5.118 1.00 0.00 H new ATOM 0 HD1 HIS A 27 5.611 -3.979 4.040 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.931 -5.884 7.349 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.609 -2.819 6.187 1.00 0.00 H new ATOM 405 N TYR A 28 2.942 -7.892 2.035 1.00 0.00 N ATOM 406 CA TYR A 28 1.974 -8.733 1.377 1.00 0.00 C ATOM 407 C TYR A 28 2.515 -9.129 0.029 1.00 0.00 C ATOM 408 O TYR A 28 2.568 -8.313 -0.885 1.00 0.00 O ATOM 409 CB TYR A 28 0.638 -7.985 1.199 1.00 0.00 C ATOM 410 CG TYR A 28 0.002 -7.528 2.490 1.00 0.00 C ATOM 411 CD1 TYR A 28 0.377 -6.329 3.082 1.00 0.00 C ATOM 412 CD2 TYR A 28 -0.967 -8.293 3.119 1.00 0.00 C ATOM 413 CE1 TYR A 28 -0.184 -5.908 4.261 1.00 0.00 C ATOM 414 CE2 TYR A 28 -1.540 -7.880 4.299 1.00 0.00 C ATOM 415 CZ TYR A 28 -1.146 -6.690 4.870 1.00 0.00 C ATOM 416 OH TYR A 28 -1.718 -6.280 6.043 1.00 0.00 O ATOM 0 H TYR A 28 3.121 -7.011 1.554 1.00 0.00 H new ATOM 0 HA TYR A 28 1.793 -9.619 1.986 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.804 -7.116 0.563 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.061 -8.636 0.674 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.126 -5.715 2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.277 -9.228 2.676 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.123 -4.974 4.709 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.296 -8.486 4.776 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.376 -6.945 6.336 1.00 0.00 H new ATOM 426 N HIS A 29 2.914 -10.371 -0.100 1.00 0.00 N ATOM 427 CA HIS A 29 3.497 -10.866 -1.345 1.00 0.00 C ATOM 428 C HIS A 29 2.505 -10.848 -2.506 1.00 0.00 C ATOM 429 O HIS A 29 2.904 -10.851 -3.667 1.00 0.00 O ATOM 430 CB HIS A 29 4.106 -12.266 -1.174 1.00 0.00 C ATOM 431 CG HIS A 29 5.298 -12.316 -0.258 1.00 0.00 C ATOM 432 ND1 HIS A 29 5.607 -13.387 0.555 1.00 0.00 N ATOM 433 CD2 HIS A 29 6.296 -11.416 -0.077 1.00 0.00 C ATOM 434 CE1 HIS A 29 6.751 -13.119 1.184 1.00 0.00 C ATOM 435 NE2 HIS A 29 7.216 -11.930 0.835 1.00 0.00 N ATOM 0 H HIS A 29 2.849 -11.069 0.641 1.00 0.00 H new ATOM 0 HA HIS A 29 4.301 -10.174 -1.596 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.339 -12.938 -0.790 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.399 -12.644 -2.153 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.367 -10.454 -0.562 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.234 -13.783 1.885 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.071 -11.482 1.165 1.00 0.00 H new ATOM 443 N HIS A 30 1.223 -10.798 -2.196 1.00 0.00 N ATOM 444 CA HIS A 30 0.195 -10.748 -3.227 1.00 0.00 C ATOM 445 C HIS A 30 -0.145 -9.324 -3.616 1.00 0.00 C ATOM 446 O HIS A 30 -1.007 -9.102 -4.467 1.00 0.00 O ATOM 447 CB HIS A 30 -1.084 -11.481 -2.802 1.00 0.00 C ATOM 448 CG HIS A 30 -0.959 -12.968 -2.746 1.00 0.00 C ATOM 449 ND1 HIS A 30 -1.506 -13.807 -3.683 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.362 -13.768 -1.831 1.00 0.00 C ATOM 451 CE1 HIS A 30 -1.237 -15.063 -3.322 1.00 0.00 C ATOM 452 NE2 HIS A 30 -0.544 -15.093 -2.198 1.00 0.00 N ATOM 0 H HIS A 30 0.866 -10.791 -1.241 1.00 0.00 H new ATOM 0 HA HIS A 30 0.615 -11.258 -4.094 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.386 -11.118 -1.820 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.883 -11.223 -3.497 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.028 -13.521 -4.511 1.00 0.00 H new ATOM 0 HD2 HIS A 30 0.171 -13.428 -0.955 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.545 -15.938 -3.875 1.00 0.00 H new ATOM 460 N ALA A 31 0.516 -8.360 -3.014 1.00 0.00 N ATOM 461 CA ALA A 31 0.243 -6.978 -3.325 1.00 0.00 C ATOM 462 C ALA A 31 0.902 -6.600 -4.629 1.00 0.00 C ATOM 463 O ALA A 31 2.024 -7.019 -4.918 1.00 0.00 O ATOM 464 CB ALA A 31 0.689 -6.050 -2.206 1.00 0.00 C ATOM 0 H ALA A 31 1.241 -8.508 -2.312 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.836 -6.864 -3.428 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.466 -5.018 -2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.159 -6.306 -1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.762 -6.160 -2.048 1.00 0.00 H new ATOM 470 N CYS A 32 0.197 -5.869 -5.424 1.00 0.00 N ATOM 471 CA CYS A 32 0.701 -5.398 -6.695 1.00 0.00 C ATOM 472 C CYS A 32 0.369 -3.922 -6.886 1.00 0.00 C ATOM 473 O CYS A 32 0.728 -3.300 -7.892 1.00 0.00 O ATOM 474 CB CYS A 32 0.157 -6.273 -7.835 1.00 0.00 C ATOM 475 SG CYS A 32 -1.620 -6.681 -7.684 1.00 0.00 S ATOM 0 H CYS A 32 -0.757 -5.572 -5.219 1.00 0.00 H new ATOM 0 HA CYS A 32 1.788 -5.484 -6.709 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.321 -5.759 -8.782 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.729 -7.200 -7.871 1.00 0.00 H new ATOM 480 N LYS A 33 -0.275 -3.357 -5.886 1.00 0.00 N ATOM 481 CA LYS A 33 -0.662 -1.980 -5.877 1.00 0.00 C ATOM 482 C LYS A 33 -0.640 -1.508 -4.438 1.00 0.00 C ATOM 483 O LYS A 33 -0.952 -2.272 -3.537 1.00 0.00 O ATOM 484 CB LYS A 33 -2.066 -1.832 -6.497 1.00 0.00 C ATOM 485 CG LYS A 33 -2.593 -0.406 -6.597 1.00 0.00 C ATOM 486 CD LYS A 33 -1.715 0.429 -7.505 1.00 0.00 C ATOM 487 CE LYS A 33 -2.255 1.835 -7.685 1.00 0.00 C ATOM 488 NZ LYS A 33 -1.375 2.647 -8.554 1.00 0.00 N ATOM 0 H LYS A 33 -0.545 -3.862 -5.042 1.00 0.00 H new ATOM 0 HA LYS A 33 0.022 -1.373 -6.470 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.050 -2.266 -7.497 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.769 -2.420 -5.906 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.614 -0.417 -6.980 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.629 0.044 -5.605 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.708 0.478 -7.090 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.636 -0.056 -8.478 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.254 1.789 -8.118 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.351 2.316 -6.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.773 3.602 -8.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.429 2.710 -8.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.303 2.200 -9.490 1.00 0.00 H new ATOM 502 N GLY A 34 -0.222 -0.304 -4.224 1.00 0.00 N ATOM 503 CA GLY A 34 -0.191 0.244 -2.903 1.00 0.00 C ATOM 504 C GLY A 34 -0.337 1.715 -2.989 1.00 0.00 C ATOM 505 O GLY A 34 0.386 2.357 -3.763 1.00 0.00 O ATOM 0 H GLY A 34 0.107 0.327 -4.954 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.994 -0.180 -2.300 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.747 -0.013 -2.410 1.00 0.00 H new ATOM 509 N GLU A 35 -1.282 2.263 -2.275 1.00 0.00 N ATOM 510 CA GLU A 35 -1.501 3.690 -2.334 1.00 0.00 C ATOM 511 C GLU A 35 -1.492 4.308 -0.966 1.00 0.00 C ATOM 512 O GLU A 35 -2.017 3.727 -0.003 1.00 0.00 O ATOM 513 CB GLU A 35 -2.800 4.048 -3.058 1.00 0.00 C ATOM 514 CG GLU A 35 -2.841 3.599 -4.504 1.00 0.00 C ATOM 515 CD GLU A 35 -3.989 4.201 -5.258 1.00 0.00 C ATOM 516 OE1 GLU A 35 -3.799 5.271 -5.871 1.00 0.00 O ATOM 517 OE2 GLU A 35 -5.081 3.629 -5.267 1.00 0.00 O ATOM 0 H GLU A 35 -1.908 1.754 -1.651 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.671 4.100 -2.909 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -3.637 3.599 -2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -2.940 5.128 -3.019 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.906 3.872 -4.993 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.915 2.512 -4.542 1.00 0.00 H new ATOM 524 N CYS A 36 -0.890 5.467 -0.879 1.00 0.00 N ATOM 525 CA CYS A 36 -0.846 6.218 0.340 1.00 0.00 C ATOM 526 C CYS A 36 -2.202 6.862 0.545 1.00 0.00 C ATOM 527 O CYS A 36 -2.540 7.846 -0.117 1.00 0.00 O ATOM 528 CB CYS A 36 0.226 7.309 0.258 1.00 0.00 C ATOM 529 SG CYS A 36 1.898 6.729 -0.153 1.00 0.00 S ATOM 0 H CYS A 36 -0.414 5.916 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.602 5.556 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.081 8.040 -0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.265 7.829 1.215 1.00 0.00 H new ATOM 534 N GLU A 37 -2.985 6.296 1.409 1.00 0.00 N ATOM 535 CA GLU A 37 -4.306 6.788 1.660 1.00 0.00 C ATOM 536 C GLU A 37 -4.285 7.722 2.835 1.00 0.00 C ATOM 537 O GLU A 37 -4.039 7.315 3.982 1.00 0.00 O ATOM 538 CB GLU A 37 -5.276 5.637 1.848 1.00 0.00 C ATOM 539 CG GLU A 37 -5.512 4.836 0.570 1.00 0.00 C ATOM 540 CD GLU A 37 -6.370 5.567 -0.441 1.00 0.00 C ATOM 541 OE1 GLU A 37 -5.991 6.661 -0.912 1.00 0.00 O ATOM 542 OE2 GLU A 37 -7.451 5.050 -0.796 1.00 0.00 O ATOM 0 H GLU A 37 -2.727 5.478 1.962 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.657 7.354 0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.894 4.971 2.622 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.229 6.028 2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.550 4.597 0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.988 3.889 0.825 1.00 0.00 H new ATOM 549 N TYR A 38 -4.500 8.971 2.549 1.00 0.00 N ATOM 550 CA TYR A 38 -4.412 10.010 3.523 1.00 0.00 C ATOM 551 C TYR A 38 -5.610 10.074 4.412 1.00 0.00 C ATOM 552 O TYR A 38 -6.695 10.500 4.011 1.00 0.00 O ATOM 553 CB TYR A 38 -4.102 11.367 2.885 1.00 0.00 C ATOM 554 CG TYR A 38 -2.669 11.489 2.419 1.00 0.00 C ATOM 555 CD1 TYR A 38 -1.721 12.105 3.223 1.00 0.00 C ATOM 556 CD2 TYR A 38 -2.256 10.976 1.199 1.00 0.00 C ATOM 557 CE1 TYR A 38 -0.409 12.210 2.827 1.00 0.00 C ATOM 558 CE2 TYR A 38 -0.944 11.077 0.794 1.00 0.00 C ATOM 559 CZ TYR A 38 -0.023 11.695 1.614 1.00 0.00 C ATOM 560 OH TYR A 38 1.286 11.800 1.215 1.00 0.00 O ATOM 0 H TYR A 38 -4.746 9.299 1.615 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.569 9.754 4.165 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.768 11.524 2.037 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.312 12.157 3.606 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.020 12.510 4.179 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.975 10.490 0.556 1.00 0.00 H new ATOM 0 HE1 TYR A 38 0.314 12.695 3.466 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.638 10.675 -0.160 1.00 0.00 H new ATOM 0 HH TYR A 38 1.394 11.385 0.334 1.00 0.00 H new ATOM 570 N HIS A 39 -5.415 9.591 5.590 1.00 0.00 N ATOM 571 CA HIS A 39 -6.367 9.671 6.646 1.00 0.00 C ATOM 572 C HIS A 39 -5.632 10.273 7.810 1.00 0.00 C ATOM 573 O HIS A 39 -4.827 9.599 8.463 1.00 0.00 O ATOM 574 CB HIS A 39 -6.932 8.279 7.008 1.00 0.00 C ATOM 575 CG HIS A 39 -7.691 7.614 5.892 1.00 0.00 C ATOM 576 ND1 HIS A 39 -7.145 6.675 5.042 1.00 0.00 N ATOM 577 CD2 HIS A 39 -8.976 7.768 5.495 1.00 0.00 C ATOM 578 CE1 HIS A 39 -8.088 6.300 4.174 1.00 0.00 C ATOM 579 NE2 HIS A 39 -9.221 6.932 4.406 1.00 0.00 N ATOM 0 H HIS A 39 -4.555 9.111 5.856 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.227 10.275 6.356 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.108 7.632 7.309 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.590 8.379 7.871 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.696 8.432 5.949 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -7.942 5.575 3.387 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.097 6.830 3.894 1.00 0.00 H new ATOM 587 N GLY A 40 -5.817 11.543 8.000 1.00 0.00 N ATOM 588 CA GLY A 40 -5.098 12.242 9.019 1.00 0.00 C ATOM 589 C GLY A 40 -3.787 12.756 8.477 1.00 0.00 C ATOM 590 O GLY A 40 -3.671 13.035 7.270 1.00 0.00 O ATOM 0 H GLY A 40 -6.463 12.119 7.460 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.697 13.074 9.390 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.915 11.579 9.864 1.00 0.00 H new ATOM 594 N ARG A 41 -2.799 12.852 9.326 1.00 0.00 N ATOM 595 CA ARG A 41 -1.505 13.353 8.918 1.00 0.00 C ATOM 596 C ARG A 41 -0.573 12.209 8.581 1.00 0.00 C ATOM 597 O ARG A 41 0.048 12.189 7.519 1.00 0.00 O ATOM 598 CB ARG A 41 -0.907 14.246 9.997 1.00 0.00 C ATOM 599 CG ARG A 41 -1.764 15.459 10.304 1.00 0.00 C ATOM 600 CD ARG A 41 -1.074 16.408 11.256 1.00 0.00 C ATOM 601 NE ARG A 41 0.145 16.988 10.675 1.00 0.00 N ATOM 602 CZ ARG A 41 0.637 18.193 10.979 1.00 0.00 C ATOM 603 NH1 ARG A 41 -0.062 19.027 11.744 1.00 0.00 N ATOM 604 NH2 ARG A 41 1.804 18.580 10.478 1.00 0.00 N ATOM 0 H ARG A 41 -2.862 12.590 10.310 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.638 13.956 8.020 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.771 13.664 10.908 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.082 14.577 9.680 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -1.999 15.982 9.377 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.711 15.135 10.736 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.761 17.209 11.529 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.820 15.878 12.174 1.00 0.00 H new ATOM 0 HE ARG A 41 0.653 16.430 9.989 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.976 18.748 12.100 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.316 19.946 11.974 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.326 17.958 9.861 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.179 19.500 10.710 1.00 0.00 H new ATOM 618 N GLU A 42 -0.479 11.260 9.482 1.00 0.00 N ATOM 619 CA GLU A 42 0.331 10.095 9.260 1.00 0.00 C ATOM 620 C GLU A 42 -0.402 9.125 8.355 1.00 0.00 C ATOM 621 O GLU A 42 -1.370 8.452 8.765 1.00 0.00 O ATOM 622 CB GLU A 42 0.768 9.461 10.577 1.00 0.00 C ATOM 623 CG GLU A 42 1.650 10.390 11.392 1.00 0.00 C ATOM 624 CD GLU A 42 2.168 9.772 12.658 1.00 0.00 C ATOM 625 OE1 GLU A 42 1.833 10.261 13.757 1.00 0.00 O ATOM 626 OE2 GLU A 42 2.948 8.802 12.581 1.00 0.00 O ATOM 0 H GLU A 42 -0.959 11.277 10.382 1.00 0.00 H new ATOM 0 HA GLU A 42 1.249 10.390 8.752 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.113 9.194 11.160 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.307 8.536 10.372 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.495 10.705 10.780 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.085 11.288 11.641 1.00 0.00 H new ATOM 633 N VAL A 43 0.023 9.121 7.124 1.00 0.00 N ATOM 634 CA VAL A 43 -0.572 8.349 6.070 1.00 0.00 C ATOM 635 C VAL A 43 -0.188 6.862 6.170 1.00 0.00 C ATOM 636 O VAL A 43 0.875 6.504 6.710 1.00 0.00 O ATOM 637 CB VAL A 43 -0.171 8.945 4.682 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.325 8.865 4.439 1.00 0.00 C ATOM 639 CG2 VAL A 43 -0.924 8.306 3.550 1.00 0.00 C ATOM 0 H VAL A 43 0.822 9.675 6.815 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.656 8.404 6.175 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.450 9.998 4.713 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.558 9.290 3.463 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.850 9.424 5.213 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.643 7.823 4.466 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.611 8.753 2.607 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.715 7.236 3.532 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.993 8.464 3.689 1.00 0.00 H new ATOM 649 N HIS A 44 -1.075 6.014 5.713 1.00 0.00 N ATOM 650 CA HIS A 44 -0.856 4.592 5.677 1.00 0.00 C ATOM 651 C HIS A 44 -1.037 4.146 4.255 1.00 0.00 C ATOM 652 O HIS A 44 -1.780 4.779 3.492 1.00 0.00 O ATOM 653 CB HIS A 44 -1.866 3.830 6.561 1.00 0.00 C ATOM 654 CG HIS A 44 -1.765 4.058 8.049 1.00 0.00 C ATOM 655 ND1 HIS A 44 -2.279 3.193 8.976 1.00 0.00 N ATOM 656 CD2 HIS A 44 -1.223 5.075 8.761 1.00 0.00 C ATOM 657 CE1 HIS A 44 -2.047 3.678 10.185 1.00 0.00 C ATOM 658 NE2 HIS A 44 -1.403 4.831 10.117 1.00 0.00 N ATOM 0 H HIS A 44 -1.985 6.299 5.350 1.00 0.00 H new ATOM 0 HA HIS A 44 0.144 4.379 6.054 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.872 4.102 6.242 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.749 2.763 6.371 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -2.761 2.318 8.769 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.729 5.939 8.341 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -2.344 3.196 11.105 1.00 0.00 H new ATOM 666 N CYS A 45 -0.380 3.114 3.886 1.00 0.00 N ATOM 667 CA CYS A 45 -0.524 2.584 2.571 1.00 0.00 C ATOM 668 C CYS A 45 -1.488 1.467 2.567 1.00 0.00 C ATOM 669 O CYS A 45 -1.380 0.543 3.367 1.00 0.00 O ATOM 670 CB CYS A 45 0.796 2.129 1.994 1.00 0.00 C ATOM 671 SG CYS A 45 1.834 3.476 1.405 1.00 0.00 S ATOM 0 H CYS A 45 0.275 2.607 4.481 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.901 3.389 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.340 1.569 2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.604 1.443 1.169 1.00 0.00 H new ATOM 676 N HIS A 46 -2.456 1.568 1.723 1.00 0.00 N ATOM 677 CA HIS A 46 -3.386 0.521 1.546 1.00 0.00 C ATOM 678 C HIS A 46 -2.853 -0.359 0.463 1.00 0.00 C ATOM 679 O HIS A 46 -2.605 0.096 -0.670 1.00 0.00 O ATOM 680 CB HIS A 46 -4.784 1.052 1.230 1.00 0.00 C ATOM 681 CG HIS A 46 -5.454 1.753 2.388 1.00 0.00 C ATOM 682 ND1 HIS A 46 -6.715 2.295 2.329 1.00 0.00 N ATOM 683 CD2 HIS A 46 -5.011 1.985 3.658 1.00 0.00 C ATOM 684 CE1 HIS A 46 -7.000 2.826 3.515 1.00 0.00 C ATOM 685 NE2 HIS A 46 -5.997 2.664 4.365 1.00 0.00 N ATOM 0 H HIS A 46 -2.621 2.386 1.136 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.501 -0.050 2.467 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.717 1.744 0.390 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.413 0.221 0.909 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.049 1.689 4.051 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.928 3.324 3.754 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -5.956 2.973 5.336 1.00 0.00 H new ATOM 693 N CYS A 47 -2.598 -1.568 0.828 1.00 0.00 N ATOM 694 CA CYS A 47 -1.988 -2.521 -0.035 1.00 0.00 C ATOM 695 C CYS A 47 -3.046 -3.312 -0.754 1.00 0.00 C ATOM 696 O CYS A 47 -3.922 -3.927 -0.126 1.00 0.00 O ATOM 697 CB CYS A 47 -1.090 -3.419 0.796 1.00 0.00 C ATOM 698 SG CYS A 47 0.092 -2.475 1.829 1.00 0.00 S ATOM 0 H CYS A 47 -2.813 -1.931 1.757 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.384 -2.020 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.706 -4.048 1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.536 -4.085 0.134 1.00 0.00 H new ATOM 703 N TYR A 48 -2.985 -3.282 -2.052 1.00 0.00 N ATOM 704 CA TYR A 48 -3.951 -3.929 -2.873 1.00 0.00 C ATOM 705 C TYR A 48 -3.294 -5.003 -3.703 1.00 0.00 C ATOM 706 O TYR A 48 -2.156 -4.842 -4.180 1.00 0.00 O ATOM 707 CB TYR A 48 -4.636 -2.921 -3.793 1.00 0.00 C ATOM 708 CG TYR A 48 -5.303 -1.773 -3.088 1.00 0.00 C ATOM 709 CD1 TYR A 48 -4.790 -0.486 -3.178 1.00 0.00 C ATOM 710 CD2 TYR A 48 -6.441 -1.974 -2.332 1.00 0.00 C ATOM 711 CE1 TYR A 48 -5.407 0.567 -2.529 1.00 0.00 C ATOM 712 CE2 TYR A 48 -7.059 -0.938 -1.682 1.00 0.00 C ATOM 713 CZ TYR A 48 -6.546 0.330 -1.781 1.00 0.00 C ATOM 714 OH TYR A 48 -7.176 1.365 -1.132 1.00 0.00 O ATOM 0 H TYR A 48 -2.252 -2.800 -2.572 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.701 -4.382 -2.224 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.896 -2.522 -4.486 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.382 -3.445 -4.390 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.899 -0.306 -3.761 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.853 -2.969 -2.251 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -5.003 1.566 -2.605 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -7.947 -1.119 -1.094 1.00 0.00 H new ATOM 0 HH TYR A 48 -7.960 1.023 -0.655 1.00 0.00 H new ATOM 724 N GLY A 49 -3.980 -6.081 -3.869 1.00 0.00 N ATOM 725 CA GLY A 49 -3.482 -7.160 -4.661 1.00 0.00 C ATOM 726 C GLY A 49 -4.546 -8.168 -4.873 1.00 0.00 C ATOM 727 O GLY A 49 -5.704 -7.898 -4.571 1.00 0.00 O ATOM 0 H GLY A 49 -4.901 -6.243 -3.462 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.130 -6.784 -5.622 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.627 -7.621 -4.166 1.00 0.00 H new ATOM 731 N ASP A 50 -4.192 -9.305 -5.377 1.00 0.00 N ATOM 732 CA ASP A 50 -5.152 -10.356 -5.583 1.00 0.00 C ATOM 733 C ASP A 50 -4.709 -11.545 -4.769 1.00 0.00 C ATOM 734 O ASP A 50 -3.683 -12.188 -5.080 1.00 0.00 O ATOM 735 CB ASP A 50 -5.245 -10.729 -7.060 1.00 0.00 C ATOM 736 CG ASP A 50 -6.466 -11.562 -7.386 1.00 0.00 C ATOM 737 OD1 ASP A 50 -7.377 -11.043 -8.051 1.00 0.00 O ATOM 738 OD2 ASP A 50 -6.547 -12.738 -6.984 1.00 0.00 O ATOM 0 H ASP A 50 -3.239 -9.537 -5.658 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.142 -10.024 -5.270 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.264 -9.818 -7.658 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.349 -11.280 -7.347 1.00 0.00 H new