USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 236 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 12 SER OG : rot -140:sc= 0.197 USER MOD Set 1.2: A 15 ASN :FLIP amide:sc= 0.851 F(o=0.4,f=1) USER MOD Single : A 9 SER OG : rot 143:sc= -1.41! USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= -0.0411 (180deg=-0.284) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.102 K(o=-0.1,f=-2.4!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 173:sc= -0.0151 (180deg=-0.107) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.194 -4.554 -3.936 1.00 15.03 N ATOM 40 CA CYS A 4 10.275 -5.444 -3.530 1.00 24.40 C ATOM 41 C CYS A 4 11.193 -5.757 -4.709 1.00 61.04 C ATOM 42 O CYS A 4 10.885 -5.428 -5.855 1.00 31.30 O ATOM 43 CB CYS A 4 9.706 -6.741 -2.953 1.00 23.53 C ATOM 44 SG CYS A 4 8.728 -7.717 -4.140 1.00 51.24 S ATOM 0 HA CYS A 4 10.860 -4.939 -2.761 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.529 -7.354 -2.586 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.080 -6.500 -2.094 1.00 23.53 H new ATOM 49 N LEU A 5 12.321 -6.397 -4.418 1.00 5.44 N ATOM 50 CA LEU A 5 13.285 -6.756 -5.453 1.00 45.40 C ATOM 51 C LEU A 5 13.037 -8.174 -5.958 1.00 74.35 C ATOM 52 O LEU A 5 12.530 -9.025 -5.229 1.00 34.53 O ATOM 53 CB LEU A 5 14.711 -6.637 -4.913 1.00 64.42 C ATOM 54 CG LEU A 5 15.234 -5.215 -4.707 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.563 -5.237 -3.968 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.376 -4.500 -6.043 1.00 34.22 C ATOM 0 H LEU A 5 12.590 -6.678 -3.475 1.00 5.44 H new ATOM 0 HA LEU A 5 13.160 -6.065 -6.287 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.762 -7.163 -3.960 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.382 -7.154 -5.599 1.00 64.42 H new ATOM 0 HG LEU A 5 14.513 -4.668 -4.100 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.920 -4.216 -3.830 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.430 -5.709 -2.995 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.293 -5.801 -4.549 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.749 -3.489 -5.877 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.076 -5.046 -6.675 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.404 -4.452 -6.535 1.00 34.22 H new ATOM 68 N GLY A 6 13.402 -8.422 -7.213 1.00 43.11 N ATOM 69 CA GLY A 6 13.214 -9.738 -7.794 1.00 71.22 C ATOM 70 C GLY A 6 14.407 -10.646 -7.572 1.00 54.34 C ATOM 71 O GLY A 6 15.320 -10.309 -6.820 1.00 31.32 O ATOM 0 H GLY A 6 13.824 -7.735 -7.837 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.325 -10.199 -7.362 1.00 71.22 H new ATOM 0 HA3 GLY A 6 13.033 -9.637 -8.864 1.00 71.22 H new ATOM 75 N ALA A 7 14.400 -11.801 -8.230 1.00 64.43 N ATOM 76 CA ALA A 7 15.489 -12.760 -8.101 1.00 33.11 C ATOM 77 C ALA A 7 16.744 -12.263 -8.811 1.00 0.15 C ATOM 78 O ALA A 7 16.667 -11.666 -9.885 1.00 31.34 O ATOM 79 CB ALA A 7 15.070 -14.114 -8.653 1.00 5.04 C ATOM 0 H ALA A 7 13.652 -12.095 -8.858 1.00 64.43 H new ATOM 0 HA ALA A 7 15.720 -12.869 -7.041 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.894 -14.820 -8.550 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.206 -14.481 -8.099 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.809 -14.013 -9.706 1.00 5.04 H new ATOM 85 N PHE A 8 17.900 -12.513 -8.204 1.00 61.13 N ATOM 86 CA PHE A 8 19.172 -12.089 -8.777 1.00 53.23 C ATOM 87 C PHE A 8 19.249 -10.568 -8.865 1.00 53.41 C ATOM 88 O PHE A 8 20.002 -10.018 -9.670 1.00 72.43 O ATOM 89 CB PHE A 8 19.359 -12.702 -10.167 1.00 12.21 C ATOM 90 CG PHE A 8 19.031 -14.167 -10.226 1.00 51.33 C ATOM 91 CD1 PHE A 8 17.790 -14.595 -10.670 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.963 -15.114 -9.836 1.00 3.32 C ATOM 93 CE1 PHE A 8 17.485 -15.942 -10.725 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.664 -16.462 -9.889 1.00 52.11 C ATOM 95 CZ PHE A 8 18.423 -16.877 -10.333 1.00 0.23 C ATOM 0 H PHE A 8 17.982 -13.007 -7.315 1.00 61.13 H new ATOM 0 HA PHE A 8 19.971 -12.438 -8.123 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.729 -12.168 -10.878 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.392 -12.556 -10.484 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.053 -13.868 -10.977 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.934 -14.796 -9.487 1.00 3.32 H new ATOM 0 HE1 PHE A 8 16.515 -16.263 -11.074 1.00 73.43 H new ATOM 0 HE2 PHE A 8 20.400 -17.191 -9.584 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.187 -17.930 -10.373 1.00 0.23 H new ATOM 105 N SER A 9 18.464 -9.892 -8.031 1.00 22.20 N ATOM 106 CA SER A 9 18.440 -8.434 -8.017 1.00 51.31 C ATOM 107 C SER A 9 19.486 -7.883 -7.054 1.00 74.03 C ATOM 108 O SER A 9 19.861 -8.541 -6.084 1.00 32.23 O ATOM 109 CB SER A 9 17.050 -7.930 -7.622 1.00 64.22 C ATOM 110 OG SER A 9 16.878 -6.571 -7.983 1.00 3.42 O ATOM 0 H SER A 9 17.837 -10.331 -7.357 1.00 22.20 H new ATOM 0 HA SER A 9 18.675 -8.081 -9.021 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.288 -8.538 -8.109 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.910 -8.044 -6.547 1.00 64.22 H new ATOM 0 HG SER A 9 15.957 -6.427 -8.287 1.00 3.42 H new ATOM 116 N ARG A 10 19.953 -6.669 -7.331 1.00 21.50 N ATOM 117 CA ARG A 10 20.958 -6.029 -6.490 1.00 1.45 C ATOM 118 C ARG A 10 20.448 -5.864 -5.061 1.00 4.24 C ATOM 119 O ARG A 10 19.321 -5.418 -4.841 1.00 51.14 O ATOM 120 CB ARG A 10 21.340 -4.663 -7.067 1.00 63.24 C ATOM 121 CG ARG A 10 20.259 -3.608 -6.901 1.00 34.44 C ATOM 122 CD ARG A 10 20.407 -2.495 -7.927 1.00 13.15 C ATOM 123 NE ARG A 10 19.617 -1.318 -7.574 1.00 71.02 N ATOM 124 CZ ARG A 10 19.623 -0.191 -8.277 1.00 12.44 C ATOM 125 NH1 ARG A 10 20.374 -0.089 -9.365 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 18.878 0.837 -7.892 1.00 4.11 N ATOM 0 H ARG A 10 19.652 -6.110 -8.130 1.00 21.50 H new ATOM 0 HA ARG A 10 21.840 -6.669 -6.470 1.00 1.45 H new ATOM 0 HB2 ARG A 10 22.252 -4.316 -6.582 1.00 63.24 H new ATOM 0 HB3 ARG A 10 21.566 -4.776 -8.127 1.00 63.24 H new ATOM 0 HG2 ARG A 10 19.278 -4.071 -7.004 1.00 34.44 H new ATOM 0 HG3 ARG A 10 20.310 -3.188 -5.896 1.00 34.44 H new ATOM 0 HD2 ARG A 10 21.457 -2.215 -8.010 1.00 13.15 H new ATOM 0 HD3 ARG A 10 20.096 -2.860 -8.906 1.00 13.15 H new ATOM 0 HE ARG A 10 19.029 -1.364 -6.742 1.00 71.02 H new ATOM 0 HH11 ARG A 10 20.949 -0.877 -9.664 1.00 64.32 H new ATOM 0 HH12 ARG A 10 20.377 0.777 -9.903 1.00 64.32 H new ATOM 0 HH21 ARG A 10 18.300 0.763 -7.055 1.00 4.11 H new ATOM 0 HH22 ARG A 10 18.884 1.702 -8.433 1.00 4.11 H new ATOM 140 N CYS A 11 21.284 -6.228 -4.095 1.00 2.53 N ATOM 141 CA CYS A 11 20.918 -6.122 -2.688 1.00 12.20 C ATOM 142 C CYS A 11 22.108 -6.451 -1.790 1.00 32.42 C ATOM 143 O CYS A 11 23.081 -7.061 -2.232 1.00 2.01 O ATOM 144 CB CYS A 11 19.751 -7.060 -2.370 1.00 35.01 C ATOM 145 SG CYS A 11 20.205 -8.823 -2.324 1.00 42.22 S ATOM 0 H CYS A 11 22.220 -6.599 -4.261 1.00 2.53 H new ATOM 0 HA CYS A 11 20.612 -5.094 -2.495 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.326 -6.780 -1.406 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.970 -6.916 -3.116 1.00 35.01 H new ATOM 150 N SER A 12 22.021 -6.043 -0.529 1.00 44.13 N ATOM 151 CA SER A 12 23.091 -6.291 0.431 1.00 23.44 C ATOM 152 C SER A 12 22.601 -7.170 1.577 1.00 50.32 C ATOM 153 O SER A 12 21.402 -7.285 1.836 1.00 64.41 O ATOM 154 CB SER A 12 23.628 -4.969 0.981 1.00 4.52 C ATOM 155 OG SER A 12 23.271 -3.884 0.141 1.00 71.50 O ATOM 0 H SER A 12 21.221 -5.539 -0.147 1.00 44.13 H new ATOM 0 HA SER A 12 23.895 -6.814 -0.087 1.00 23.44 H new ATOM 0 HB2 SER A 12 23.234 -4.802 1.983 1.00 4.52 H new ATOM 0 HB3 SER A 12 24.713 -5.022 1.070 1.00 4.52 H new ATOM 0 HG SER A 12 24.024 -3.261 0.074 1.00 71.50 H new ATOM 161 N PRO A 13 23.548 -7.805 2.282 1.00 32.44 N ATOM 162 CA PRO A 13 23.237 -8.684 3.413 1.00 4.52 C ATOM 163 C PRO A 13 22.718 -7.913 4.622 1.00 24.03 C ATOM 164 O PRO A 13 21.897 -8.418 5.388 1.00 34.20 O ATOM 165 CB PRO A 13 24.584 -9.337 3.735 1.00 1.50 C ATOM 166 CG PRO A 13 25.603 -8.370 3.239 1.00 21.34 C ATOM 167 CD PRO A 13 24.996 -7.713 2.030 1.00 13.32 C ATOM 0 HA PRO A 13 22.448 -9.396 3.170 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.693 -9.512 4.805 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.683 -10.304 3.242 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.846 -7.632 4.004 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.532 -8.879 2.982 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.321 -6.678 1.930 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.277 -8.226 1.110 1.00 13.32 H new ATOM 175 N LYS A 14 23.200 -6.685 4.786 1.00 41.42 N ATOM 176 CA LYS A 14 22.782 -5.842 5.900 1.00 5.21 C ATOM 177 C LYS A 14 21.459 -5.149 5.592 1.00 64.44 C ATOM 178 O LYS A 14 20.615 -4.984 6.472 1.00 61.31 O ATOM 179 CB LYS A 14 23.859 -4.798 6.207 1.00 12.11 C ATOM 180 CG LYS A 14 23.834 -4.303 7.642 1.00 71.10 C ATOM 181 CD LYS A 14 24.594 -2.997 7.795 1.00 64.24 C ATOM 182 CE LYS A 14 24.620 -2.533 9.243 1.00 1.43 C ATOM 183 NZ LYS A 14 25.305 -3.516 10.128 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.880 -6.252 4.162 1.00 41.42 H new ATOM 0 HA LYS A 14 22.642 -6.479 6.773 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.839 -5.226 5.996 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.731 -3.948 5.536 1.00 12.11 H new ATOM 0 HG2 LYS A 14 22.801 -4.164 7.962 1.00 71.10 H new ATOM 0 HG3 LYS A 14 24.271 -5.058 8.296 1.00 71.10 H new ATOM 0 HD2 LYS A 14 25.615 -3.125 7.434 1.00 64.24 H new ATOM 0 HD3 LYS A 14 24.130 -2.230 7.174 1.00 64.24 H new ATOM 0 HE2 LYS A 14 25.128 -1.571 9.307 1.00 1.43 H new ATOM 0 HE3 LYS A 14 23.599 -2.378 9.593 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 25.544 -3.061 11.032 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 24.674 -4.324 10.303 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 26.176 -3.850 9.668 1.00 63.32 H new ATOM 197 N ASN A 15 21.286 -4.745 4.338 1.00 2.35 N ATOM 198 CA ASN A 15 20.065 -4.070 3.914 1.00 32.43 C ATOM 199 C ASN A 15 19.312 -4.904 2.882 1.00 2.33 C ATOM 200 O ASN A 15 18.817 -4.378 1.884 1.00 70.43 O ATOM 201 CB ASN A 15 20.394 -2.693 3.332 1.00 44.44 C ATOM 202 CG ASN A 15 21.344 -2.777 2.153 1.00 61.40 C ATOM 203 OD1 ASN A 15 22.603 -2.422 2.382 1.00 20.01 O flip ATOM 204 ND2 ASN A 15 20.950 -3.154 1.050 1.00 61.41 N flip ATOM 0 H ASN A 15 21.976 -4.873 3.598 1.00 2.35 H new ATOM 0 HA ASN A 15 19.427 -3.944 4.789 1.00 32.43 H new ATOM 0 HB2 ASN A 15 19.472 -2.204 3.018 1.00 44.44 H new ATOM 0 HB3 ASN A 15 20.837 -2.069 4.109 1.00 44.44 H new ATOM 0 HD21 ASN A 15 19.973 -3.417 0.920 1.00 61.41 H new ATOM 0 HD22 ASN A 15 21.600 -3.203 0.266 1.00 61.41 H new ATOM 211 N ASP A 16 19.230 -6.206 3.128 1.00 23.54 N ATOM 212 CA ASP A 16 18.536 -7.114 2.222 1.00 0.22 C ATOM 213 C ASP A 16 17.065 -6.732 2.091 1.00 55.13 C ATOM 214 O ASP A 16 16.270 -6.959 3.003 1.00 12.30 O ATOM 215 CB ASP A 16 18.660 -8.556 2.717 1.00 1.04 C ATOM 216 CG ASP A 16 17.576 -9.456 2.154 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.088 -10.331 2.898 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.217 -9.283 0.970 1.00 74.24 O1- ATOM 0 H ASP A 16 19.636 -6.657 3.948 1.00 23.54 H new ATOM 0 HA ASP A 16 19.002 -7.034 1.240 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.637 -8.950 2.438 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.610 -8.569 3.806 1.00 1.04 H new ATOM 223 N LYS A 17 16.710 -6.149 0.951 1.00 65.31 N ATOM 224 CA LYS A 17 15.335 -5.735 0.699 1.00 64.42 C ATOM 225 C LYS A 17 14.770 -6.441 -0.529 1.00 34.21 C ATOM 226 O LYS A 17 14.538 -5.818 -1.566 1.00 64.44 O ATOM 227 CB LYS A 17 15.264 -4.219 0.505 1.00 0.12 C ATOM 228 CG LYS A 17 15.371 -3.435 1.802 1.00 64.12 C ATOM 229 CD LYS A 17 15.693 -1.972 1.544 1.00 20.23 C ATOM 230 CE LYS A 17 14.545 -1.264 0.840 1.00 73.15 C ATOM 231 NZ LYS A 17 13.418 -0.976 1.770 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.356 -5.952 0.187 1.00 65.31 H new ATOM 0 HA LYS A 17 14.735 -6.013 1.565 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.066 -3.909 -0.165 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.324 -3.967 0.014 1.00 0.12 H new ATOM 0 HG2 LYS A 17 14.433 -3.511 2.352 1.00 64.12 H new ATOM 0 HG3 LYS A 17 16.146 -3.874 2.431 1.00 64.12 H new ATOM 0 HD2 LYS A 17 15.905 -1.473 2.490 1.00 20.23 H new ATOM 0 HD3 LYS A 17 16.595 -1.899 0.936 1.00 20.23 H new ATOM 0 HE2 LYS A 17 14.905 -0.331 0.406 1.00 73.15 H new ATOM 0 HE3 LYS A 17 14.187 -1.882 0.016 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 12.656 -0.493 1.253 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 13.057 -1.868 2.165 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 13.753 -0.365 2.542 1.00 54.54 H new ATOM 245 N CYS A 18 14.548 -7.745 -0.407 1.00 52.13 N ATOM 246 CA CYS A 18 14.010 -8.537 -1.506 1.00 72.21 C ATOM 247 C CYS A 18 12.686 -9.186 -1.112 1.00 34.33 C ATOM 248 O CYS A 18 12.392 -9.352 0.073 1.00 62.51 O ATOM 249 CB CYS A 18 15.013 -9.613 -1.927 1.00 73.01 C ATOM 250 SG CYS A 18 16.616 -8.955 -2.490 1.00 71.41 S ATOM 0 H CYS A 18 14.733 -8.276 0.444 1.00 52.13 H new ATOM 0 HA CYS A 18 13.830 -7.869 -2.348 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.183 -10.285 -1.086 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.575 -10.209 -2.728 1.00 73.01 H new ATOM 255 N CYS A 19 11.892 -9.553 -2.112 1.00 63.21 N ATOM 256 CA CYS A 19 10.600 -10.183 -1.871 1.00 44.14 C ATOM 257 C CYS A 19 10.727 -11.310 -0.851 1.00 14.12 C ATOM 258 O CYS A 19 11.820 -11.795 -0.556 1.00 31.31 O ATOM 259 CB CYS A 19 10.023 -10.728 -3.179 1.00 3.51 C ATOM 260 SG CYS A 19 8.743 -9.669 -3.925 1.00 44.04 S ATOM 0 H CYS A 19 12.121 -9.425 -3.098 1.00 63.21 H new ATOM 0 HA CYS A 19 9.924 -9.427 -1.470 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.834 -10.858 -3.895 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.600 -11.715 -2.994 1.00 3.51 H new ATOM 265 N PRO A 20 9.583 -11.739 -0.297 1.00 65.15 N ATOM 266 CA PRO A 20 9.539 -12.814 0.698 1.00 40.34 C ATOM 267 C PRO A 20 9.871 -14.175 0.097 1.00 73.01 C ATOM 268 O PRO A 20 9.842 -14.350 -1.121 1.00 33.22 O ATOM 269 CB PRO A 20 8.088 -12.787 1.187 1.00 54.43 C ATOM 270 CG PRO A 20 7.319 -12.194 0.057 1.00 61.04 C ATOM 271 CD PRO A 20 8.244 -11.207 -0.601 1.00 23.22 C ATOM 0 HA PRO A 20 10.274 -12.665 1.489 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.732 -13.789 1.426 1.00 54.43 H new ATOM 0 HB3 PRO A 20 7.986 -12.189 2.092 1.00 54.43 H new ATOM 0 HG2 PRO A 20 7.005 -12.964 -0.648 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.415 -11.702 0.416 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.070 -11.148 -1.675 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.110 -10.202 -0.200 1.00 23.22 H new ATOM 279 N ASN A 21 10.189 -15.137 0.959 1.00 13.42 N ATOM 280 CA ASN A 21 10.527 -16.483 0.512 1.00 73.53 C ATOM 281 C ASN A 21 11.843 -16.483 -0.263 1.00 64.44 C ATOM 282 O ASN A 21 12.136 -17.419 -1.007 1.00 42.22 O ATOM 283 CB ASN A 21 9.408 -17.049 -0.363 1.00 30.11 C ATOM 284 CG ASN A 21 9.342 -18.564 -0.310 1.00 54.24 C ATOM 285 OD1 ASN A 21 10.019 -19.196 0.500 1.00 33.30 O ATOM 286 ND2 ASN A 21 8.524 -19.150 -1.176 1.00 51.34 N ATOM 0 H ASN A 21 10.219 -15.009 1.970 1.00 13.42 H new ATOM 0 HA ASN A 21 10.643 -17.114 1.393 1.00 73.53 H new ATOM 0 HB2 ASN A 21 8.453 -16.635 -0.040 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.561 -16.731 -1.394 1.00 30.11 H new ATOM 0 HD21 ASN A 21 8.437 -20.166 -1.188 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.982 -18.584 -1.829 1.00 51.34 H new ATOM 293 N TYR A 22 12.630 -15.430 -0.081 1.00 12.41 N ATOM 294 CA TYR A 22 13.913 -15.307 -0.764 1.00 11.44 C ATOM 295 C TYR A 22 15.052 -15.160 0.240 1.00 73.44 C ATOM 296 O TYR A 22 14.842 -15.232 1.451 1.00 50.23 O ATOM 297 CB TYR A 22 13.897 -14.108 -1.714 1.00 14.02 C ATOM 298 CG TYR A 22 13.113 -14.352 -2.983 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.840 -13.818 -3.150 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.644 -15.116 -4.015 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.120 -14.038 -4.309 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.931 -15.340 -5.177 1.00 52.44 C ATOM 303 CZ TYR A 22 11.670 -14.799 -5.319 1.00 22.05 C ATOM 304 OH TYR A 22 10.957 -15.022 -6.475 1.00 65.51 O ATOM 0 H TYR A 22 12.403 -14.648 0.534 1.00 12.41 H new ATOM 0 HA TYR A 22 14.077 -16.217 -1.342 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.473 -13.249 -1.194 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.923 -13.848 -1.975 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.407 -13.221 -2.361 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.631 -15.542 -3.907 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.132 -13.616 -4.423 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.359 -15.936 -5.970 1.00 52.44 H new ATOM 0 HH TYR A 22 11.488 -15.576 -7.085 1.00 65.51 H new ATOM 314 N LYS A 23 16.260 -14.954 -0.273 1.00 21.22 N ATOM 315 CA LYS A 23 17.435 -14.794 0.576 1.00 43.42 C ATOM 316 C LYS A 23 18.503 -13.961 -0.125 1.00 72.43 C ATOM 317 O LYS A 23 18.670 -14.043 -1.342 1.00 20.52 O ATOM 318 CB LYS A 23 18.007 -16.163 0.953 1.00 11.31 C ATOM 319 CG LYS A 23 18.818 -16.149 2.238 1.00 33.23 C ATOM 320 CD LYS A 23 17.926 -16.274 3.462 1.00 41.41 C ATOM 321 CE LYS A 23 18.622 -15.762 4.714 1.00 31.43 C ATOM 322 NZ LYS A 23 18.029 -16.337 5.952 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.451 -14.894 -1.273 1.00 21.22 H new ATOM 0 HA LYS A 23 17.129 -14.272 1.483 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.187 -16.874 1.058 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.637 -16.521 0.139 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.536 -16.969 2.225 1.00 33.23 H new ATOM 0 HG3 LYS A 23 19.391 -15.224 2.297 1.00 33.23 H new ATOM 0 HD2 LYS A 23 17.005 -15.713 3.301 1.00 41.41 H new ATOM 0 HD3 LYS A 23 17.643 -17.317 3.602 1.00 41.41 H new ATOM 0 HE2 LYS A 23 19.682 -16.013 4.669 1.00 31.43 H new ATOM 0 HE3 LYS A 23 18.553 -14.675 4.749 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 18.531 -15.964 6.783 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 17.024 -16.077 6.009 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 18.118 -17.373 5.931 1.00 23.23 H new ATOM 336 N CYS A 24 19.227 -13.160 0.652 1.00 63.23 N ATOM 337 CA CYS A 24 20.280 -12.313 0.106 1.00 2.45 C ATOM 338 C CYS A 24 21.654 -12.785 0.573 1.00 24.42 C ATOM 339 O CYS A 24 22.046 -12.554 1.716 1.00 51.04 O ATOM 340 CB CYS A 24 20.060 -10.858 0.523 1.00 55.41 C ATOM 341 SG CYS A 24 20.922 -9.645 -0.527 1.00 21.31 S ATOM 0 H CYS A 24 19.103 -13.081 1.661 1.00 63.23 H new ATOM 0 HA CYS A 24 20.241 -12.382 -0.981 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.991 -10.644 0.505 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.393 -10.732 1.553 1.00 55.41 H new ATOM 346 N SER A 25 22.381 -13.448 -0.321 1.00 31.33 N ATOM 347 CA SER A 25 23.710 -13.956 -0.001 1.00 72.03 C ATOM 348 C SER A 25 24.781 -12.923 -0.335 1.00 5.10 C ATOM 349 O SER A 25 24.753 -12.305 -1.399 1.00 73.33 O ATOM 350 CB SER A 25 23.980 -15.254 -0.764 1.00 0.41 C ATOM 351 OG SER A 25 23.926 -16.375 0.101 1.00 20.10 O ATOM 0 H SER A 25 22.072 -13.646 -1.273 1.00 31.33 H new ATOM 0 HA SER A 25 23.747 -14.158 1.069 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.246 -15.370 -1.561 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.960 -15.204 -1.238 1.00 0.41 H new ATOM 0 HG SER A 25 24.100 -17.192 -0.411 1.00 20.10 H new ATOM 357 N SER A 26 25.727 -12.742 0.582 1.00 23.20 N ATOM 358 CA SER A 26 26.806 -11.781 0.388 1.00 12.01 C ATOM 359 C SER A 26 27.756 -12.246 -0.711 1.00 50.22 C ATOM 360 O SER A 26 28.481 -11.445 -1.301 1.00 13.35 O ATOM 361 CB SER A 26 27.579 -11.580 1.693 1.00 21.41 C ATOM 362 OG SER A 26 28.315 -12.741 2.035 1.00 74.42 O ATOM 0 H SER A 26 25.768 -13.249 1.466 1.00 23.20 H new ATOM 0 HA SER A 26 26.364 -10.832 0.085 1.00 12.01 H new ATOM 0 HB2 SER A 26 28.257 -10.733 1.590 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.884 -11.336 2.497 1.00 21.41 H new ATOM 0 HG SER A 26 28.801 -12.586 2.872 1.00 74.42 H new ATOM 368 N LYS A 27 27.745 -13.547 -0.983 1.00 53.10 N ATOM 369 CA LYS A 27 28.603 -14.122 -2.012 1.00 72.13 C ATOM 370 C LYS A 27 28.451 -13.369 -3.329 1.00 61.11 C ATOM 371 O LYS A 27 29.412 -12.795 -3.842 1.00 23.34 O ATOM 372 CB LYS A 27 28.269 -15.601 -2.216 1.00 21.54 C ATOM 373 CG LYS A 27 28.755 -16.496 -1.088 1.00 55.42 C ATOM 374 CD LYS A 27 28.312 -17.935 -1.289 1.00 31.24 C ATOM 375 CE LYS A 27 28.528 -18.764 -0.032 1.00 22.55 C ATOM 376 NZ LYS A 27 28.404 -20.224 -0.302 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.150 -14.223 -0.504 1.00 53.10 H new ATOM 0 HA LYS A 27 29.637 -14.032 -1.680 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.189 -15.711 -2.316 1.00 21.54 H new ATOM 0 HB3 LYS A 27 28.712 -15.939 -3.153 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.843 -16.454 -1.031 1.00 55.42 H new ATOM 0 HG3 LYS A 27 28.372 -16.126 -0.137 1.00 55.42 H new ATOM 0 HD2 LYS A 27 27.258 -17.957 -1.564 1.00 31.24 H new ATOM 0 HD3 LYS A 27 28.867 -18.376 -2.117 1.00 31.24 H new ATOM 0 HE2 LYS A 27 29.516 -18.553 0.377 1.00 22.55 H new ATOM 0 HE3 LYS A 27 27.801 -18.472 0.725 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 28.558 -20.754 0.579 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 27.453 -20.430 -0.668 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 29.115 -20.508 -1.006 1.00 0.24 H new ATOM 390 N ASP A 28 27.238 -13.374 -3.872 1.00 21.34 N ATOM 391 CA ASP A 28 26.960 -12.689 -5.129 1.00 70.10 C ATOM 392 C ASP A 28 26.282 -11.347 -4.878 1.00 12.41 C ATOM 393 O ASP A 28 26.192 -10.507 -5.775 1.00 75.54 O ATOM 394 CB ASP A 28 26.079 -13.561 -6.026 1.00 63.45 C ATOM 395 CG ASP A 28 26.886 -14.360 -7.030 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.557 -15.328 -6.616 1.00 44.12 O ATOM 397 OD2 ASP A 28 26.847 -14.016 -8.231 1.00 40.51 O1- ATOM 0 H ASP A 28 26.432 -13.845 -3.461 1.00 21.34 H new ATOM 0 HA ASP A 28 27.909 -12.507 -5.633 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.498 -14.244 -5.406 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.368 -12.928 -6.557 1.00 63.45 H new ATOM 402 N LEU A 29 25.804 -11.151 -3.654 1.00 23.51 N ATOM 403 CA LEU A 29 25.132 -9.911 -3.285 1.00 34.44 C ATOM 404 C LEU A 29 23.849 -9.727 -4.088 1.00 22.52 C ATOM 405 O LEU A 29 23.557 -8.631 -4.569 1.00 72.13 O ATOM 406 CB LEU A 29 26.063 -8.717 -3.507 1.00 24.32 C ATOM 407 CG LEU A 29 27.477 -8.855 -2.945 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.446 -7.968 -3.710 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.496 -8.512 -1.462 1.00 33.24 C ATOM 0 H LEU A 29 25.870 -11.835 -2.900 1.00 23.51 H new ATOM 0 HA LEU A 29 24.872 -9.969 -2.228 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.136 -8.533 -4.579 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.602 -7.835 -3.063 1.00 24.32 H new ATOM 0 HG LEU A 29 27.795 -9.891 -3.064 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.448 -8.080 -3.295 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.454 -8.259 -4.760 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.132 -6.928 -3.624 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.511 -8.615 -1.078 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.158 -7.485 -1.322 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.833 -9.189 -0.923 1.00 33.24 H new ATOM 421 N TRP A 30 23.085 -10.804 -4.228 1.00 11.11 N ATOM 422 CA TRP A 30 21.830 -10.760 -4.972 1.00 2.03 C ATOM 423 C TRP A 30 20.738 -11.533 -4.242 1.00 15.11 C ATOM 424 O TRP A 30 20.935 -11.994 -3.117 1.00 12.24 O ATOM 425 CB TRP A 30 22.027 -11.333 -6.376 1.00 73.34 C ATOM 426 CG TRP A 30 22.521 -12.748 -6.377 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.671 -13.564 -5.292 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.931 -13.512 -7.516 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.150 -14.789 -5.688 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.318 -14.784 -7.048 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.008 -13.247 -8.885 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.774 -15.784 -7.901 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.462 -14.241 -9.732 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.839 -15.497 -9.238 1.00 3.11 C ATOM 0 H TRP A 30 23.312 -11.718 -3.837 1.00 11.11 H new ATOM 0 HA TRP A 30 21.519 -9.718 -5.053 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.081 -11.286 -6.916 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.736 -10.708 -6.919 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.446 -13.287 -4.273 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.349 -15.575 -5.070 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.718 -12.283 -9.275 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.066 -16.752 -7.522 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.527 -14.046 -10.792 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.188 -16.253 -9.926 1.00 3.11 H new ATOM 445 N CYS A 31 19.585 -11.673 -4.888 1.00 13.10 N ATOM 446 CA CYS A 31 18.460 -12.390 -4.300 1.00 53.23 C ATOM 447 C CYS A 31 18.389 -13.819 -4.831 1.00 60.33 C ATOM 448 O CYS A 31 18.570 -14.060 -6.024 1.00 73.22 O ATOM 449 CB CYS A 31 17.150 -11.658 -4.599 1.00 11.20 C ATOM 450 SG CYS A 31 17.213 -9.864 -4.289 1.00 42.54 S ATOM 0 H CYS A 31 19.405 -11.299 -5.820 1.00 13.10 H new ATOM 0 HA CYS A 31 18.609 -12.429 -3.221 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.882 -11.826 -5.642 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.356 -12.093 -3.992 1.00 11.20 H new ATOM 455 N LYS A 32 18.126 -14.763 -3.934 1.00 4.22 N ATOM 456 CA LYS A 32 18.029 -16.170 -4.310 1.00 23.14 C ATOM 457 C LYS A 32 16.777 -16.806 -3.716 1.00 33.41 C ATOM 458 O LYS A 32 16.397 -16.514 -2.582 1.00 61.31 O ATOM 459 CB LYS A 32 19.272 -16.930 -3.843 1.00 74.12 C ATOM 460 CG LYS A 32 20.553 -16.474 -4.516 1.00 1.31 C ATOM 461 CD LYS A 32 21.117 -17.549 -5.429 1.00 70.04 C ATOM 462 CE LYS A 32 20.313 -17.668 -6.714 1.00 65.31 C ATOM 463 NZ LYS A 32 20.889 -18.684 -7.638 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.976 -14.580 -2.942 1.00 4.22 H new ATOM 0 HA LYS A 32 17.963 -16.227 -5.397 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.376 -16.811 -2.765 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.130 -17.994 -4.034 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.360 -15.570 -5.093 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.292 -16.216 -3.757 1.00 1.31 H new ATOM 0 HD2 LYS A 32 22.155 -17.317 -5.668 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.117 -18.507 -4.908 1.00 70.04 H new ATOM 0 HE2 LYS A 32 19.284 -17.937 -6.475 1.00 65.31 H new ATOM 0 HE3 LYS A 32 20.282 -16.700 -7.213 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 20.249 -18.820 -8.447 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 21.815 -18.357 -7.980 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 21.006 -19.586 -7.133 1.00 5.14 H new ATOM 477 N TYR A 33 16.138 -17.678 -4.490 1.00 10.33 N ATOM 478 CA TYR A 33 14.928 -18.356 -4.041 1.00 32.45 C ATOM 479 C TYR A 33 15.261 -19.463 -3.046 1.00 51.00 C ATOM 480 O TYR A 33 16.124 -20.304 -3.300 1.00 43.42 O ATOM 481 CB TYR A 33 14.171 -18.938 -5.235 1.00 71.11 C ATOM 482 CG TYR A 33 14.906 -20.065 -5.927 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.833 -19.805 -6.928 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.672 -21.390 -5.578 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.506 -20.830 -7.563 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.341 -22.422 -6.207 1.00 14.11 C ATOM 487 CZ TYR A 33 16.257 -22.138 -7.199 1.00 34.23 C ATOM 488 OH TYR A 33 16.925 -23.163 -7.827 1.00 3.31 O ATOM 0 H TYR A 33 16.439 -17.931 -5.431 1.00 10.33 H new ATOM 0 HA TYR A 33 14.295 -17.622 -3.542 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.201 -19.302 -4.897 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.980 -18.143 -5.956 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.031 -18.783 -7.215 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.955 -21.616 -4.802 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.223 -20.610 -8.340 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.148 -23.446 -5.924 1.00 14.11 H new ATOM 0 HH TYR A 33 16.635 -24.021 -7.452 1.00 3.31 H new ATOM 498 N LYS A 34 14.569 -19.459 -1.912 1.00 1.23 N ATOM 499 CA LYS A 34 14.787 -20.463 -0.877 1.00 21.24 C ATOM 500 C LYS A 34 13.462 -21.024 -0.374 1.00 3.31 C ATOM 501 O LYS A 34 12.486 -20.289 -0.219 1.00 45.23 O ATOM 502 CB LYS A 34 15.574 -19.859 0.290 1.00 54.43 C ATOM 503 CG LYS A 34 17.079 -20.002 0.147 1.00 51.52 C ATOM 504 CD LYS A 34 17.538 -21.413 0.478 1.00 41.51 C ATOM 505 CE LYS A 34 19.034 -21.463 0.748 1.00 24.22 C ATOM 506 NZ LYS A 34 19.829 -21.231 -0.489 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.851 -18.770 -1.686 1.00 1.23 H new ATOM 0 HA LYS A 34 15.363 -21.279 -1.313 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.325 -18.801 0.377 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.258 -20.338 1.217 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.374 -19.752 -0.872 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.577 -19.292 0.807 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.997 -21.777 1.351 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.294 -22.080 -0.349 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.294 -20.711 1.493 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.295 -22.433 1.170 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.843 -21.273 -0.263 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.600 -21.963 -1.191 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.600 -20.294 -0.878 1.00 11.31 H new