USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 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 25 MET CE :methyl -132:sc= -0.0676 (180deg=0) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -140:sc= -1.26 (180deg=-1.16) USER MOD Set 2.1: A 4 THR OG1 : rot -70:sc= -0.231 USER MOD Set 2.2: A 26 ASN : amide:sc= -1.03 K(o=-1.3,f=-2.2) USER MOD Single : A 6 SER OG : rot 180:sc= -0.773 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -1.72 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.061) USER MOD Single : A 17 THR OG1 : rot -111:sc= -0.259 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.23 X(o=-1.2,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -4.310 7.616 1.139 1.00 1.00 N ATOM 31 CA CYS A 3 -5.300 6.579 0.869 1.00 1.00 C ATOM 32 C CYS A 3 -6.709 7.109 1.036 1.00 1.00 C ATOM 33 O CYS A 3 -6.933 8.300 1.247 1.00 1.00 O ATOM 34 CB CYS A 3 -5.097 5.378 1.795 1.00 1.00 C ATOM 35 SG CYS A 3 -3.809 4.218 1.241 1.00 1.00 S ATOM 0 HA CYS A 3 -5.163 6.262 -0.165 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.840 5.740 2.790 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.040 4.840 1.885 1.00 1.00 H new ATOM 40 N THR A 4 -7.646 6.190 0.940 1.00 1.00 N ATOM 41 CA THR A 4 -9.063 6.503 1.077 1.00 1.00 C ATOM 42 C THR A 4 -9.517 6.345 2.527 1.00 1.00 C ATOM 43 O THR A 4 -10.701 6.148 2.803 1.00 1.00 O ATOM 44 CB THR A 4 -9.887 5.596 0.161 1.00 1.00 C ATOM 45 OG1 THR A 4 -10.020 4.302 0.723 1.00 1.00 O ATOM 46 CG2 THR A 4 -9.282 5.436 -1.219 1.00 1.00 C ATOM 0 H THR A 4 -7.453 5.204 0.765 1.00 1.00 H new ATOM 0 HA THR A 4 -9.218 7.541 0.785 1.00 1.00 H new ATOM 0 HB THR A 4 -10.856 6.085 0.064 1.00 1.00 H new ATOM 0 HG1 THR A 4 -9.155 3.843 0.696 1.00 1.00 H new ATOM 0 HG21 THR A 4 -9.914 4.782 -1.820 1.00 1.00 H new ATOM 0 HG22 THR A 4 -9.209 6.412 -1.700 1.00 1.00 H new ATOM 0 HG23 THR A 4 -8.287 5.000 -1.132 1.00 1.00 H new ATOM 54 N GLY A 5 -8.563 6.437 3.449 1.00 1.00 N ATOM 55 CA GLY A 5 -8.862 6.309 4.861 1.00 1.00 C ATOM 56 C GLY A 5 -7.713 6.799 5.718 1.00 1.00 C ATOM 57 O GLY A 5 -6.681 6.136 5.818 1.00 1.00 O ATOM 0 H GLY A 5 -7.578 6.600 3.238 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -9.761 6.878 5.097 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -9.074 5.266 5.096 1.00 1.00 H new ATOM 61 N SER A 6 -7.882 7.972 6.321 1.00 1.00 N ATOM 62 CA SER A 6 -6.840 8.563 7.157 1.00 1.00 C ATOM 63 C SER A 6 -5.729 9.138 6.284 1.00 1.00 C ATOM 64 O SER A 6 -5.771 9.026 5.059 1.00 1.00 O ATOM 65 CB SER A 6 -6.265 7.529 8.129 1.00 1.00 C ATOM 66 OG SER A 6 -7.201 6.498 8.391 1.00 1.00 O ATOM 0 H SER A 6 -8.731 8.533 6.247 1.00 1.00 H new ATOM 0 HA SER A 6 -7.287 9.368 7.741 1.00 1.00 H new ATOM 0 HB2 SER A 6 -5.354 7.100 7.711 1.00 1.00 H new ATOM 0 HB3 SER A 6 -5.988 8.018 9.063 1.00 1.00 H new ATOM 0 HG SER A 6 -6.809 5.850 9.013 1.00 1.00 H new ATOM 72 N LYS A 7 -4.738 9.756 6.916 1.00 1.00 N ATOM 73 CA LYS A 7 -3.623 10.349 6.186 1.00 1.00 C ATOM 74 C LYS A 7 -2.286 9.894 6.764 1.00 1.00 C ATOM 75 O LYS A 7 -1.387 10.704 6.988 1.00 1.00 O ATOM 76 CB LYS A 7 -3.719 11.877 6.225 1.00 1.00 C ATOM 77 CG LYS A 7 -4.455 12.469 5.035 1.00 1.00 C ATOM 78 CD LYS A 7 -5.962 12.469 5.251 1.00 1.00 C ATOM 79 CE LYS A 7 -6.661 11.494 4.316 1.00 1.00 C ATOM 80 NZ LYS A 7 -7.469 12.198 3.282 1.00 1.00 N ATOM 0 H LYS A 7 -4.683 9.860 7.929 1.00 1.00 H new ATOM 0 HA LYS A 7 -3.679 10.014 5.150 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.226 12.178 7.142 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -2.713 12.295 6.265 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -4.111 13.489 4.865 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.216 11.898 4.138 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -6.182 12.204 6.285 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.353 13.473 5.089 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -5.918 10.863 3.828 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -7.308 10.835 4.896 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -7.929 11.498 2.665 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.195 12.781 3.746 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -6.848 12.807 2.712 1.00 1.00 H new ATOM 94 N ASP A 8 -2.162 8.594 7.007 1.00 1.00 N ATOM 95 CA ASP A 8 -0.930 8.043 7.560 1.00 1.00 C ATOM 96 C ASP A 8 -0.738 6.583 7.159 1.00 1.00 C ATOM 97 O ASP A 8 -0.059 5.829 7.855 1.00 1.00 O ATOM 98 CB ASP A 8 -0.936 8.165 9.086 1.00 1.00 C ATOM 99 CG ASP A 8 0.436 8.484 9.644 1.00 1.00 C ATOM 100 OD1 ASP A 8 1.262 7.554 9.756 1.00 1.00 O ATOM 101 OD2 ASP A 8 0.685 9.664 9.971 1.00 1.00 O ATOM 0 H ASP A 8 -2.894 7.906 6.831 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.098 8.617 7.152 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -1.637 8.945 9.383 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -1.295 7.232 9.521 1.00 1.00 H new ATOM 106 N CYS A 9 -1.337 6.182 6.039 1.00 1.00 N ATOM 107 CA CYS A 9 -1.216 4.809 5.569 1.00 1.00 C ATOM 108 C CYS A 9 -0.416 4.726 4.283 1.00 1.00 C ATOM 109 O CYS A 9 0.682 4.170 4.255 1.00 1.00 O ATOM 110 CB CYS A 9 -2.587 4.203 5.356 1.00 1.00 C ATOM 111 SG CYS A 9 -2.665 2.415 5.700 1.00 1.00 S ATOM 0 H CYS A 9 -1.906 6.786 5.446 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.684 4.247 6.337 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.304 4.718 5.995 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.895 4.379 4.325 1.00 1.00 H new ATOM 116 N TYR A 10 -0.975 5.279 3.215 1.00 1.00 N ATOM 117 CA TYR A 10 -0.318 5.268 1.915 1.00 1.00 C ATOM 118 C TYR A 10 1.145 5.683 2.044 1.00 1.00 C ATOM 119 O TYR A 10 1.986 5.280 1.245 1.00 1.00 O ATOM 120 CB TYR A 10 -1.046 6.208 0.945 1.00 1.00 C ATOM 121 CG TYR A 10 -1.447 5.561 -0.366 1.00 1.00 C ATOM 122 CD1 TYR A 10 -0.712 4.509 -0.903 1.00 1.00 C ATOM 123 CD2 TYR A 10 -2.559 6.007 -1.069 1.00 1.00 C ATOM 124 CE1 TYR A 10 -1.076 3.922 -2.099 1.00 1.00 C ATOM 125 CE2 TYR A 10 -2.930 5.424 -2.266 1.00 1.00 C ATOM 126 CZ TYR A 10 -2.186 4.382 -2.776 1.00 1.00 C ATOM 127 OH TYR A 10 -2.552 3.801 -3.968 1.00 1.00 O ATOM 0 H TYR A 10 -1.884 5.742 3.224 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.356 4.252 1.522 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.940 6.595 1.434 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.403 7.062 0.734 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.158 4.145 -0.376 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -3.144 6.824 -0.673 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.494 3.106 -2.502 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -3.798 5.783 -2.799 1.00 1.00 H new ATOM 0 HH TYR A 10 -3.356 4.242 -4.314 1.00 1.00 H new ATOM 137 N ALA A 11 1.439 6.496 3.055 1.00 1.00 N ATOM 138 CA ALA A 11 2.802 6.968 3.284 1.00 1.00 C ATOM 139 C ALA A 11 3.718 5.855 3.793 1.00 1.00 C ATOM 140 O ALA A 11 4.618 5.413 3.079 1.00 1.00 O ATOM 141 CB ALA A 11 2.804 8.151 4.242 1.00 1.00 C ATOM 0 H ALA A 11 0.754 6.841 3.727 1.00 1.00 H new ATOM 0 HA ALA A 11 3.199 7.295 2.323 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.828 8.489 4.401 1.00 1.00 H new ATOM 0 HB2 ALA A 11 2.215 8.964 3.817 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.370 7.848 5.195 1.00 1.00 H new ATOM 147 N PRO A 12 3.508 5.386 5.038 1.00 1.00 N ATOM 148 CA PRO A 12 4.327 4.325 5.628 1.00 1.00 C ATOM 149 C PRO A 12 4.412 3.100 4.728 1.00 1.00 C ATOM 150 O PRO A 12 5.354 2.314 4.819 1.00 1.00 O ATOM 151 CB PRO A 12 3.609 3.981 6.941 1.00 1.00 C ATOM 152 CG PRO A 12 2.277 4.653 6.860 1.00 1.00 C ATOM 153 CD PRO A 12 2.464 5.842 5.966 1.00 1.00 C ATOM 0 HA PRO A 12 5.358 4.648 5.775 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.497 2.903 7.056 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.175 4.336 7.802 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.523 3.977 6.456 1.00 1.00 H new ATOM 0 HG3 PRO A 12 1.934 4.959 7.848 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.544 6.105 5.444 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.776 6.724 6.525 1.00 1.00 H new ATOM 161 N CYS A 13 3.422 2.945 3.858 1.00 1.00 N ATOM 162 CA CYS A 13 3.386 1.817 2.941 1.00 1.00 C ATOM 163 C CYS A 13 4.085 2.152 1.632 1.00 1.00 C ATOM 164 O CYS A 13 4.906 1.376 1.150 1.00 1.00 O ATOM 165 CB CYS A 13 1.951 1.397 2.682 1.00 1.00 C ATOM 166 SG CYS A 13 1.608 -0.362 3.023 1.00 1.00 S ATOM 0 H CYS A 13 2.634 3.587 3.769 1.00 1.00 H new ATOM 0 HA CYS A 13 3.919 0.986 3.404 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.290 2.009 3.295 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.706 1.607 1.641 1.00 1.00 H new ATOM 171 N ARG A 14 3.765 3.309 1.054 1.00 1.00 N ATOM 172 CA ARG A 14 4.381 3.719 -0.200 1.00 1.00 C ATOM 173 C ARG A 14 5.895 3.592 -0.111 1.00 1.00 C ATOM 174 O ARG A 14 6.561 3.267 -1.094 1.00 1.00 O ATOM 175 CB ARG A 14 3.987 5.156 -0.556 1.00 1.00 C ATOM 176 CG ARG A 14 4.685 5.697 -1.796 1.00 1.00 C ATOM 177 CD ARG A 14 5.266 7.081 -1.551 1.00 1.00 C ATOM 178 NE ARG A 14 5.905 7.626 -2.746 1.00 1.00 N ATOM 179 CZ ARG A 14 5.238 8.042 -3.819 1.00 1.00 C ATOM 180 NH1 ARG A 14 3.913 7.980 -3.851 1.00 1.00 N ATOM 181 NH2 ARG A 14 5.897 8.524 -4.864 1.00 1.00 N ATOM 0 H ARG A 14 3.088 3.972 1.433 1.00 1.00 H new ATOM 0 HA ARG A 14 4.020 3.061 -0.990 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.909 5.199 -0.710 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.215 5.805 0.290 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.481 5.015 -2.093 1.00 1.00 H new ATOM 0 HG3 ARG A 14 3.977 5.740 -2.624 1.00 1.00 H new ATOM 0 HD2 ARG A 14 4.473 7.754 -1.225 1.00 1.00 H new ATOM 0 HD3 ARG A 14 5.994 7.030 -0.742 1.00 1.00 H new ATOM 0 HE ARG A 14 6.923 7.691 -2.758 1.00 1.00 H new ATOM 0 HH11 ARG A 14 3.400 7.612 -3.050 1.00 1.00 H new ATOM 0 HH12 ARG A 14 3.407 8.301 -4.677 1.00 1.00 H new ATOM 0 HH21 ARG A 14 6.916 8.576 -4.845 1.00 1.00 H new ATOM 0 HH22 ARG A 14 5.385 8.843 -5.687 1.00 1.00 H new ATOM 195 N LYS A 15 6.429 3.834 1.079 1.00 1.00 N ATOM 196 CA LYS A 15 7.863 3.726 1.297 1.00 1.00 C ATOM 197 C LYS A 15 8.324 2.296 1.039 1.00 1.00 C ATOM 198 O LYS A 15 9.306 2.065 0.334 1.00 1.00 O ATOM 199 CB LYS A 15 8.217 4.145 2.726 1.00 1.00 C ATOM 200 CG LYS A 15 8.945 5.477 2.807 1.00 1.00 C ATOM 201 CD LYS A 15 7.975 6.629 3.018 1.00 1.00 C ATOM 202 CE LYS A 15 8.707 7.922 3.338 1.00 1.00 C ATOM 203 NZ LYS A 15 8.892 8.769 2.127 1.00 1.00 N ATOM 0 H LYS A 15 5.893 4.105 1.903 1.00 1.00 H new ATOM 0 HA LYS A 15 8.374 4.393 0.603 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.302 4.204 3.316 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.839 3.373 3.179 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.664 5.451 3.626 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.511 5.640 1.890 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.369 6.765 2.122 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.291 6.386 3.831 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.148 8.480 4.089 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.680 7.691 3.772 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 9.395 9.641 2.387 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 9.447 8.247 1.420 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.963 9.011 1.727 1.00 1.00 H new ATOM 217 N GLN A 16 7.601 1.336 1.612 1.00 1.00 N ATOM 218 CA GLN A 16 7.927 -0.075 1.442 1.00 1.00 C ATOM 219 C GLN A 16 7.631 -0.547 0.020 1.00 1.00 C ATOM 220 O GLN A 16 8.481 -1.148 -0.636 1.00 1.00 O ATOM 221 CB GLN A 16 7.144 -0.924 2.445 1.00 1.00 C ATOM 222 CG GLN A 16 7.927 -2.114 2.977 1.00 1.00 C ATOM 223 CD GLN A 16 7.706 -2.340 4.460 1.00 1.00 C ATOM 224 OE1 GLN A 16 7.358 -3.442 4.885 1.00 1.00 O ATOM 225 NE2 GLN A 16 7.907 -1.297 5.255 1.00 1.00 N ATOM 0 H GLN A 16 6.785 1.512 2.198 1.00 1.00 H new ATOM 0 HA GLN A 16 8.995 -0.194 1.625 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.841 -0.295 3.282 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.231 -1.283 1.970 1.00 1.00 H new ATOM 0 HG2 GLN A 16 7.636 -3.010 2.429 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.990 -1.958 2.791 1.00 1.00 H new ATOM 0 HE21 GLN A 16 8.195 -0.402 4.859 1.00 1.00 H new ATOM 0 HE22 GLN A 16 7.774 -1.390 6.262 1.00 1.00 H new ATOM 234 N THR A 17 6.413 -0.278 -0.445 1.00 1.00 N ATOM 235 CA THR A 17 5.990 -0.682 -1.780 1.00 1.00 C ATOM 236 C THR A 17 6.700 0.129 -2.856 1.00 1.00 C ATOM 237 O THR A 17 7.444 -0.413 -3.673 1.00 1.00 O ATOM 238 CB THR A 17 4.473 -0.521 -1.917 1.00 1.00 C ATOM 239 OG1 THR A 17 3.796 -1.455 -1.094 1.00 1.00 O ATOM 240 CG2 THR A 17 3.965 -0.709 -3.331 1.00 1.00 C ATOM 0 H THR A 17 5.700 0.221 0.087 1.00 1.00 H new ATOM 0 HA THR A 17 6.258 -1.730 -1.917 1.00 1.00 H new ATOM 0 HB THR A 17 4.268 0.505 -1.612 1.00 1.00 H new ATOM 0 HG1 THR A 17 3.340 -2.116 -1.656 1.00 1.00 H new ATOM 0 HG21 THR A 17 2.883 -0.580 -3.349 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.429 0.029 -3.985 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.217 -1.711 -3.678 1.00 1.00 H new ATOM 248 N GLY A 18 6.447 1.426 -2.852 1.00 1.00 N ATOM 249 CA GLY A 18 7.038 2.303 -3.820 1.00 1.00 C ATOM 250 C GLY A 18 6.003 3.091 -4.587 1.00 1.00 C ATOM 251 O GLY A 18 5.337 3.963 -4.032 1.00 1.00 O ATOM 0 H GLY A 18 5.832 1.887 -2.182 1.00 1.00 H new ATOM 0 HA2 GLY A 18 7.716 2.992 -3.317 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.637 1.719 -4.518 1.00 1.00 H new ATOM 255 N CYS A 19 5.891 2.777 -5.870 1.00 1.00 N ATOM 256 CA CYS A 19 4.954 3.429 -6.776 1.00 1.00 C ATOM 257 C CYS A 19 3.725 4.003 -6.061 1.00 1.00 C ATOM 258 O CYS A 19 3.246 3.438 -5.077 1.00 1.00 O ATOM 259 CB CYS A 19 4.524 2.474 -7.861 1.00 1.00 C ATOM 260 SG CYS A 19 4.244 0.756 -7.314 1.00 1.00 S ATOM 0 H CYS A 19 6.455 2.054 -6.317 1.00 1.00 H new ATOM 0 HA CYS A 19 5.484 4.273 -7.216 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.605 2.850 -8.311 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.284 2.471 -8.643 1.00 1.00 H new ATOM 265 N PRO A 20 3.205 5.144 -6.550 1.00 1.00 N ATOM 266 CA PRO A 20 2.035 5.813 -5.954 1.00 1.00 C ATOM 267 C PRO A 20 0.812 4.906 -5.809 1.00 1.00 C ATOM 268 O PRO A 20 -0.133 5.247 -5.099 1.00 1.00 O ATOM 269 CB PRO A 20 1.734 6.947 -6.938 1.00 1.00 C ATOM 270 CG PRO A 20 3.028 7.213 -7.621 1.00 1.00 C ATOM 271 CD PRO A 20 3.724 5.885 -7.716 1.00 1.00 C ATOM 0 HA PRO A 20 2.251 6.140 -4.937 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.963 6.657 -7.652 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.371 7.834 -6.419 1.00 1.00 H new ATOM 0 HG2 PRO A 20 2.867 7.641 -8.610 1.00 1.00 H new ATOM 0 HG3 PRO A 20 3.627 7.929 -7.058 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.492 5.376 -8.652 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.808 5.995 -7.673 1.00 1.00 H new ATOM 279 N TYR A 21 0.819 3.762 -6.487 1.00 1.00 N ATOM 280 CA TYR A 21 -0.291 2.841 -6.431 1.00 1.00 C ATOM 281 C TYR A 21 -0.396 2.181 -5.057 1.00 1.00 C ATOM 282 O TYR A 21 0.543 2.224 -4.262 1.00 1.00 O ATOM 283 CB TYR A 21 -0.127 1.775 -7.512 1.00 1.00 C ATOM 284 CG TYR A 21 0.744 2.187 -8.683 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.567 3.416 -9.305 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.737 1.344 -9.165 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.357 3.794 -10.374 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.530 1.715 -10.234 1.00 1.00 C ATOM 289 CZ TYR A 21 2.337 2.940 -10.835 1.00 1.00 C ATOM 290 OH TYR A 21 3.125 3.313 -11.900 1.00 1.00 O ATOM 0 H TYR A 21 1.589 3.458 -7.082 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.210 3.401 -6.605 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.298 0.880 -7.058 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.113 1.504 -7.888 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.200 4.087 -8.948 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.892 0.383 -8.697 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.208 4.754 -10.846 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.298 1.048 -10.597 1.00 1.00 H new ATOM 0 HH TYR A 21 3.766 2.599 -12.098 1.00 1.00 H new ATOM 300 N GLY A 22 -1.550 1.575 -4.790 1.00 1.00 N ATOM 301 CA GLY A 22 -1.772 0.913 -3.513 1.00 1.00 C ATOM 302 C GLY A 22 -2.997 0.020 -3.531 1.00 1.00 C ATOM 303 O GLY A 22 -3.903 0.227 -4.337 1.00 1.00 O ATOM 0 H GLY A 22 -2.338 1.530 -5.436 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -0.895 0.318 -3.258 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.885 1.665 -2.732 1.00 1.00 H new ATOM 307 N LYS A 23 -3.048 -0.964 -2.629 1.00 1.00 N ATOM 308 CA LYS A 23 -4.198 -1.850 -2.559 1.00 1.00 C ATOM 309 C LYS A 23 -5.055 -1.488 -1.352 1.00 1.00 C ATOM 310 O LYS A 23 -5.891 -2.273 -0.905 1.00 1.00 O ATOM 311 CB LYS A 23 -3.751 -3.314 -2.481 1.00 1.00 C ATOM 312 CG LYS A 23 -3.885 -4.061 -3.797 1.00 1.00 C ATOM 313 CD LYS A 23 -4.227 -5.525 -3.573 1.00 1.00 C ATOM 314 CE LYS A 23 -3.058 -6.283 -2.965 1.00 1.00 C ATOM 315 NZ LYS A 23 -3.236 -7.758 -3.071 1.00 1.00 N ATOM 0 H LYS A 23 -2.314 -1.161 -1.949 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.791 -1.727 -3.465 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.711 -3.351 -2.156 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -4.341 -3.825 -1.721 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.660 -3.594 -4.405 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.953 -3.985 -4.356 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.093 -5.601 -2.915 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.506 -5.984 -4.522 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.136 -5.992 -3.468 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.951 -6.005 -1.917 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -2.418 -8.238 -2.645 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.102 -8.040 -2.570 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.312 -8.027 -4.073 1.00 1.00 H new ATOM 329 N CYS A 24 -4.827 -0.286 -0.827 1.00 1.00 N ATOM 330 CA CYS A 24 -5.553 0.204 0.331 1.00 1.00 C ATOM 331 C CYS A 24 -6.959 0.654 -0.050 1.00 1.00 C ATOM 332 O CYS A 24 -7.185 1.183 -1.138 1.00 1.00 O ATOM 333 CB CYS A 24 -4.776 1.354 0.981 1.00 1.00 C ATOM 334 SG CYS A 24 -4.821 2.921 0.050 1.00 1.00 S ATOM 0 H CYS A 24 -4.136 0.369 -1.194 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.651 -0.611 1.048 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.177 1.528 1.979 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -3.737 1.049 1.104 1.00 1.00 H new ATOM 339 N MET A 25 -7.897 0.432 0.860 1.00 1.00 N ATOM 340 CA MET A 25 -9.290 0.804 0.644 1.00 1.00 C ATOM 341 C MET A 25 -9.978 1.069 1.970 1.00 1.00 C ATOM 342 O MET A 25 -9.628 0.480 2.993 1.00 1.00 O ATOM 343 CB MET A 25 -10.024 -0.301 -0.117 1.00 1.00 C ATOM 344 CG MET A 25 -9.744 -1.697 0.415 1.00 1.00 C ATOM 345 SD MET A 25 -11.027 -2.882 -0.033 1.00 1.00 S ATOM 346 CE MET A 25 -10.275 -3.675 -1.452 1.00 1.00 C ATOM 0 H MET A 25 -7.717 -0.008 1.763 1.00 1.00 H new ATOM 0 HA MET A 25 -9.315 1.716 0.048 1.00 1.00 H new ATOM 0 HB2 MET A 25 -11.096 -0.112 -0.070 1.00 1.00 H new ATOM 0 HB3 MET A 25 -9.738 -0.258 -1.168 1.00 1.00 H new ATOM 0 HG2 MET A 25 -8.785 -2.043 0.029 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.655 -1.657 1.501 1.00 1.00 H new ATOM 0 HE1 MET A 25 -10.995 -3.718 -2.269 1.00 1.00 H new ATOM 0 HE2 MET A 25 -9.402 -3.104 -1.768 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.969 -4.686 -1.184 1.00 1.00 H new ATOM 356 N ASN A 26 -10.953 1.968 1.945 1.00 1.00 N ATOM 357 CA ASN A 26 -11.698 2.330 3.154 1.00 1.00 C ATOM 358 C ASN A 26 -12.047 1.092 3.976 1.00 1.00 C ATOM 359 O ASN A 26 -12.753 0.199 3.508 1.00 1.00 O ATOM 360 CB ASN A 26 -12.987 3.094 2.825 1.00 1.00 C ATOM 361 CG ASN A 26 -12.960 3.774 1.467 1.00 1.00 C ATOM 362 OD1 ASN A 26 -12.594 4.943 1.352 1.00 1.00 O ATOM 363 ND2 ASN A 26 -13.350 3.040 0.431 1.00 1.00 N ATOM 0 H ASN A 26 -11.250 2.462 1.104 1.00 1.00 H new ATOM 0 HA ASN A 26 -11.046 2.981 3.736 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -13.829 2.402 2.859 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.161 3.845 3.595 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -13.354 3.442 -0.506 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.646 2.074 0.573 1.00 1.00 H new ATOM 370 N ARG A 27 -11.543 1.054 5.202 1.00 1.00 N ATOM 371 CA ARG A 27 -11.786 -0.065 6.108 1.00 1.00 C ATOM 372 C ARG A 27 -10.932 -1.268 5.730 1.00 1.00 C ATOM 373 O ARG A 27 -11.317 -2.413 5.965 1.00 1.00 O ATOM 374 CB ARG A 27 -13.269 -0.450 6.113 1.00 1.00 C ATOM 375 CG ARG A 27 -13.829 -0.686 7.506 1.00 1.00 C ATOM 376 CD ARG A 27 -14.331 -2.110 7.675 1.00 1.00 C ATOM 377 NE ARG A 27 -15.312 -2.222 8.752 1.00 1.00 N ATOM 378 CZ ARG A 27 -14.994 -2.269 10.043 1.00 1.00 C ATOM 379 NH1 ARG A 27 -13.722 -2.215 10.422 1.00 1.00 N ATOM 380 NH2 ARG A 27 -15.948 -2.370 10.957 1.00 1.00 N ATOM 0 H ARG A 27 -10.958 1.791 5.596 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.507 0.254 7.112 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -13.843 0.340 5.628 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.404 -1.353 5.518 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -13.057 -0.482 8.248 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -14.645 0.012 7.694 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -14.778 -2.450 6.741 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -13.488 -2.769 7.883 1.00 1.00 H new ATOM 0 HE ARG A 27 -16.299 -2.267 8.499 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -12.984 -2.137 9.722 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -13.483 -2.251 11.413 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -16.926 -2.412 10.671 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -15.704 -2.406 11.947 1.00 1.00 H new ATOM 394 N LYS A 28 -9.767 -0.998 5.149 1.00 1.00 N ATOM 395 CA LYS A 28 -8.849 -2.065 4.742 1.00 1.00 C ATOM 396 C LYS A 28 -7.695 -1.520 3.910 1.00 1.00 C ATOM 397 O LYS A 28 -7.755 -1.493 2.682 1.00 1.00 O ATOM 398 CB LYS A 28 -9.594 -3.149 3.957 1.00 1.00 C ATOM 399 CG LYS A 28 -9.865 -4.407 4.766 1.00 1.00 C ATOM 400 CD LYS A 28 -8.778 -5.449 4.552 1.00 1.00 C ATOM 401 CE LYS A 28 -9.150 -6.779 5.190 1.00 1.00 C ATOM 402 NZ LYS A 28 -8.727 -6.849 6.616 1.00 1.00 N ATOM 0 H LYS A 28 -9.434 -0.055 4.949 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.436 -2.505 5.650 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.542 -2.743 3.603 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -9.011 -3.413 3.075 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.926 -4.155 5.825 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -10.831 -4.823 4.481 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -8.612 -5.590 3.484 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -7.840 -5.090 4.976 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -10.228 -6.924 5.124 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -8.684 -7.592 4.633 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -8.999 -7.771 7.014 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -7.695 -6.736 6.678 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -9.191 -6.089 7.154 1.00 1.00 H new ATOM 416 N CYS A 29 -6.641 -1.099 4.596 1.00 1.00 N ATOM 417 CA CYS A 29 -5.456 -0.564 3.946 1.00 1.00 C ATOM 418 C CYS A 29 -4.543 -1.681 3.470 1.00 1.00 C ATOM 419 O CYS A 29 -4.642 -2.815 3.939 1.00 1.00 O ATOM 420 CB CYS A 29 -4.697 0.332 4.906 1.00 1.00 C ATOM 421 SG CYS A 29 -3.692 1.638 4.129 1.00 1.00 S ATOM 0 H CYS A 29 -6.585 -1.119 5.614 1.00 1.00 H new ATOM 0 HA CYS A 29 -5.779 0.015 3.081 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.413 0.801 5.581 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -4.043 -0.290 5.517 1.00 1.00 H new ATOM 426 N LYS A 30 -3.644 -1.348 2.548 1.00 1.00 N ATOM 427 CA LYS A 30 -2.691 -2.319 2.010 1.00 1.00 C ATOM 428 C LYS A 30 -2.079 -1.833 0.701 1.00 1.00 C ATOM 429 O LYS A 30 -2.633 -2.058 -0.368 1.00 1.00 O ATOM 430 CB LYS A 30 -3.356 -3.683 1.784 1.00 1.00 C ATOM 431 CG LYS A 30 -4.755 -3.595 1.195 1.00 1.00 C ATOM 432 CD LYS A 30 -5.757 -4.402 2.008 1.00 1.00 C ATOM 433 CE LYS A 30 -6.781 -5.081 1.113 1.00 1.00 C ATOM 434 NZ LYS A 30 -7.755 -4.108 0.546 1.00 1.00 N ATOM 0 H LYS A 30 -3.554 -0.411 2.156 1.00 1.00 H new ATOM 0 HA LYS A 30 -1.898 -2.427 2.750 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -2.729 -4.277 1.119 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.405 -4.215 2.734 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.070 -2.552 1.159 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.742 -3.959 0.168 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -5.230 -5.154 2.595 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -6.267 -3.746 2.714 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.268 -5.596 0.301 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.316 -5.839 1.684 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.707 -4.527 0.550 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.756 -3.242 1.122 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -7.484 -3.874 -0.430 1.00 1.00 H new ATOM 448 N CYS A 31 -0.922 -1.182 0.800 1.00 1.00 N ATOM 449 CA CYS A 31 -0.201 -0.675 -0.376 1.00 1.00 C ATOM 450 C CYS A 31 -0.184 -1.679 -1.508 1.00 1.00 C ATOM 451 O CYS A 31 -0.692 -2.789 -1.405 1.00 1.00 O ATOM 452 CB CYS A 31 1.238 -0.288 -0.010 1.00 1.00 C ATOM 453 SG CYS A 31 2.018 -1.322 1.278 1.00 1.00 S ATOM 0 H CYS A 31 -0.457 -0.990 1.687 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.738 0.211 -0.716 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.850 -0.335 -0.911 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.244 0.749 0.326 1.00 1.00 H new ATOM 458 N ASN A 32 0.369 -1.230 -2.605 1.00 1.00 N ATOM 459 CA ASN A 32 0.460 -2.021 -3.816 1.00 1.00 C ATOM 460 C ASN A 32 1.673 -2.939 -3.792 1.00 1.00 C ATOM 461 O ASN A 32 2.458 -2.934 -2.844 1.00 1.00 O ATOM 462 CB ASN A 32 0.555 -1.089 -5.005 1.00 1.00 C ATOM 463 CG ASN A 32 0.010 -1.693 -6.283 1.00 1.00 C ATOM 464 OD1 ASN A 32 0.694 -1.733 -7.306 1.00 1.00 O ATOM 465 ND2 ASN A 32 -1.229 -2.169 -6.232 1.00 1.00 N ATOM 0 H ASN A 32 0.774 -0.298 -2.689 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.431 -2.645 -3.890 1.00 1.00 H new ATOM 0 HB2 ASN A 32 0.010 -0.171 -4.783 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.598 -0.811 -5.158 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -1.649 -2.588 -7.062 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -1.761 -2.115 -5.363 1.00 1.00 H new ATOM 472 N ARG A 33 1.818 -3.715 -4.855 1.00 1.00 N ATOM 473 CA ARG A 33 2.938 -4.636 -4.992 1.00 1.00 C ATOM 474 C ARG A 33 3.871 -4.156 -6.094 1.00 1.00 C ATOM 475 O ARG A 33 3.705 -4.502 -7.264 1.00 1.00 O ATOM 476 CB ARG A 33 2.439 -6.049 -5.299 1.00 1.00 C ATOM 477 CG ARG A 33 3.266 -7.143 -4.644 1.00 1.00 C ATOM 478 CD ARG A 33 3.106 -7.132 -3.132 1.00 1.00 C ATOM 479 NE ARG A 33 1.971 -7.941 -2.696 1.00 1.00 N ATOM 480 CZ ARG A 33 1.998 -9.268 -2.602 1.00 1.00 C ATOM 481 NH1 ARG A 33 3.101 -9.940 -2.912 1.00 1.00 N ATOM 482 NH2 ARG A 33 0.921 -9.926 -2.196 1.00 1.00 N ATOM 0 H ARG A 33 1.169 -3.725 -5.642 1.00 1.00 H new ATOM 0 HA ARG A 33 3.485 -4.663 -4.049 1.00 1.00 H new ATOM 0 HB2 ARG A 33 1.405 -6.140 -4.968 1.00 1.00 H new ATOM 0 HB3 ARG A 33 2.442 -6.200 -6.379 1.00 1.00 H new ATOM 0 HG2 ARG A 33 2.963 -8.114 -5.036 1.00 1.00 H new ATOM 0 HG3 ARG A 33 4.317 -7.009 -4.901 1.00 1.00 H new ATOM 0 HD2 ARG A 33 4.018 -7.507 -2.668 1.00 1.00 H new ATOM 0 HD3 ARG A 33 2.973 -6.106 -2.789 1.00 1.00 H new ATOM 0 HE ARG A 33 1.106 -7.460 -2.449 1.00 1.00 H new ATOM 0 HH11 ARG A 33 3.933 -9.439 -3.224 1.00 1.00 H new ATOM 0 HH12 ARG A 33 3.116 -10.957 -2.838 1.00 1.00 H new ATOM 0 HH21 ARG A 33 0.072 -9.415 -1.956 1.00 1.00 H new ATOM 0 HH22 ARG A 33 0.942 -10.943 -2.124 1.00 1.00 H new ATOM 496 N CYS A 34 4.843 -3.341 -5.709 1.00 1.00 N ATOM 497 CA CYS A 34 5.800 -2.785 -6.650 1.00 1.00 C ATOM 498 C CYS A 34 7.068 -3.630 -6.719 1.00 1.00 C ATOM 499 O CYS A 34 7.509 -3.943 -7.845 1.00 1.00 O ATOM 500 CB CYS A 34 6.132 -1.361 -6.249 1.00 1.00 C ATOM 501 SG CYS A 34 6.038 -0.153 -7.608 1.00 1.00 S ATOM 502 OXT CYS A 34 7.610 -3.972 -5.647 1.00 1.00 O ATOM 0 H CYS A 34 4.988 -3.049 -4.742 1.00 1.00 H new ATOM 0 HA CYS A 34 5.351 -2.788 -7.643 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.450 -1.052 -5.457 1.00 1.00 H new ATOM 0 HB3 CYS A 34 7.138 -1.340 -5.830 1.00 1.00 H new