USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 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 Single : A 9 SER OG : rot -150:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc=-0.00884 K(o=-0.0088,f=-3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0.047) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00253) 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+ 180:sc= 0 (180deg=0) 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 9.232 -4.549 -3.685 1.00 15.03 N ATOM 40 CA CYS A 4 10.280 -5.507 -3.357 1.00 24.40 C ATOM 41 C CYS A 4 11.126 -5.830 -4.585 1.00 61.04 C ATOM 42 O CYS A 4 10.789 -5.441 -5.704 1.00 31.30 O ATOM 43 CB CYS A 4 9.668 -6.791 -2.794 1.00 23.53 C ATOM 44 SG CYS A 4 8.556 -7.654 -3.951 1.00 51.24 S ATOM 0 HA CYS A 4 10.925 -5.058 -2.602 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.472 -7.468 -2.506 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.114 -6.550 -1.887 1.00 23.53 H new ATOM 49 N LEU A 5 12.226 -6.542 -4.368 1.00 5.44 N ATOM 50 CA LEU A 5 13.122 -6.918 -5.457 1.00 45.40 C ATOM 51 C LEU A 5 12.869 -8.356 -5.898 1.00 74.35 C ATOM 52 O LEU A 5 12.409 -9.185 -5.114 1.00 34.53 O ATOM 53 CB LEU A 5 14.580 -6.753 -5.025 1.00 64.42 C ATOM 54 CG LEU A 5 15.109 -5.319 -4.979 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.407 -5.254 -4.190 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.310 -4.780 -6.388 1.00 34.22 C ATOM 0 H LEU A 5 12.519 -6.871 -3.448 1.00 5.44 H new ATOM 0 HA LEU A 5 12.924 -6.258 -6.302 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.697 -7.194 -4.035 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.207 -7.328 -5.706 1.00 64.42 H new ATOM 0 HG LEU A 5 14.371 -4.695 -4.475 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.768 -4.226 -4.168 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.231 -5.599 -3.171 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.154 -5.891 -4.665 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.687 -3.758 -6.336 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.028 -5.405 -6.918 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.359 -4.789 -6.920 1.00 34.22 H new ATOM 68 N GLY A 6 13.176 -8.646 -7.159 1.00 43.11 N ATOM 69 CA GLY A 6 12.977 -9.985 -7.682 1.00 71.22 C ATOM 70 C GLY A 6 14.165 -10.891 -7.421 1.00 54.34 C ATOM 71 O GLY A 6 14.857 -10.744 -6.415 1.00 31.32 O ATOM 0 H GLY A 6 13.559 -7.977 -7.827 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.086 -10.420 -7.230 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.795 -9.929 -8.755 1.00 71.22 H new ATOM 75 N ALA A 7 14.399 -11.832 -8.330 1.00 64.43 N ATOM 76 CA ALA A 7 15.511 -12.765 -8.194 1.00 33.11 C ATOM 77 C ALA A 7 16.765 -12.228 -8.875 1.00 0.15 C ATOM 78 O ALA A 7 16.690 -11.599 -9.930 1.00 31.34 O ATOM 79 CB ALA A 7 15.135 -14.122 -8.771 1.00 5.04 C ATOM 0 H ALA A 7 13.834 -11.968 -9.168 1.00 64.43 H new ATOM 0 HA ALA A 7 15.727 -12.881 -7.132 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.975 -14.809 -8.663 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.271 -14.518 -8.237 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.890 -14.013 -9.827 1.00 5.04 H new ATOM 85 N PHE A 8 17.918 -12.479 -8.264 1.00 61.13 N ATOM 86 CA PHE A 8 19.189 -12.019 -8.811 1.00 53.23 C ATOM 87 C PHE A 8 19.234 -10.495 -8.874 1.00 53.41 C ATOM 88 O PHE A 8 19.973 -9.918 -9.671 1.00 72.43 O ATOM 89 CB PHE A 8 19.410 -12.605 -10.206 1.00 12.21 C ATOM 90 CG PHE A 8 19.239 -14.096 -10.264 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.482 -14.682 -11.266 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.835 -14.913 -9.316 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.322 -16.054 -11.322 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.680 -16.285 -9.368 1.00 52.11 C ATOM 95 CZ PHE A 8 18.921 -16.856 -10.371 1.00 0.23 C ATOM 0 H PHE A 8 17.998 -12.998 -7.390 1.00 61.13 H new ATOM 0 HA PHE A 8 19.986 -12.362 -8.151 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.711 -12.140 -10.902 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.414 -12.349 -10.544 1.00 12.21 H new ATOM 0 HD1 PHE A 8 18.011 -14.059 -12.012 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.427 -14.472 -8.528 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.729 -16.498 -12.108 1.00 73.43 H new ATOM 0 HE2 PHE A 8 20.152 -16.911 -8.625 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.796 -17.928 -10.411 1.00 0.23 H new ATOM 105 N SER A 9 18.438 -9.850 -8.028 1.00 22.20 N ATOM 106 CA SER A 9 18.382 -8.393 -7.990 1.00 51.31 C ATOM 107 C SER A 9 19.425 -7.835 -7.026 1.00 74.03 C ATOM 108 O SER A 9 19.809 -8.494 -6.060 1.00 32.23 O ATOM 109 CB SER A 9 16.986 -7.925 -7.576 1.00 64.22 C ATOM 110 OG SER A 9 16.073 -8.027 -8.655 1.00 3.42 O ATOM 0 H SER A 9 17.823 -10.313 -7.359 1.00 22.20 H new ATOM 0 HA SER A 9 18.600 -8.019 -8.991 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.632 -8.525 -6.738 1.00 64.22 H new ATOM 0 HB3 SER A 9 17.033 -6.892 -7.231 1.00 64.22 H new ATOM 0 HG SER A 9 15.383 -7.337 -8.566 1.00 3.42 H new ATOM 116 N ARG A 10 19.878 -6.615 -7.297 1.00 21.50 N ATOM 117 CA ARG A 10 20.877 -5.968 -6.455 1.00 1.45 C ATOM 118 C ARG A 10 20.366 -5.814 -5.025 1.00 4.24 C ATOM 119 O ARG A 10 19.250 -5.345 -4.800 1.00 51.14 O ATOM 120 CB ARG A 10 21.246 -4.597 -7.026 1.00 63.24 C ATOM 121 CG ARG A 10 22.577 -4.065 -6.521 1.00 34.44 C ATOM 122 CD ARG A 10 23.744 -4.868 -7.073 1.00 13.15 C ATOM 123 NE ARG A 10 25.029 -4.237 -6.783 1.00 71.02 N ATOM 124 CZ ARG A 10 25.569 -4.196 -5.570 1.00 12.44 C ATOM 125 NH1 ARG A 10 24.940 -4.746 -4.541 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 26.742 -3.603 -5.385 1.00 4.11 N ATOM 0 H ARG A 10 19.569 -6.056 -8.092 1.00 21.50 H new ATOM 0 HA ARG A 10 21.766 -6.599 -6.439 1.00 1.45 H new ATOM 0 HB2 ARG A 10 21.280 -4.663 -8.113 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.460 -3.885 -6.774 1.00 63.24 H new ATOM 0 HG2 ARG A 10 22.685 -3.019 -6.809 1.00 34.44 H new ATOM 0 HG3 ARG A 10 22.594 -4.099 -5.432 1.00 34.44 H new ATOM 0 HD2 ARG A 10 23.728 -5.871 -6.646 1.00 13.15 H new ATOM 0 HD3 ARG A 10 23.630 -4.979 -8.151 1.00 13.15 H new ATOM 0 HE ARG A 10 25.539 -3.805 -7.553 1.00 71.02 H new ATOM 0 HH11 ARG A 10 24.038 -5.203 -4.679 1.00 64.32 H new ATOM 0 HH12 ARG A 10 25.358 -4.713 -3.611 1.00 64.32 H new ATOM 0 HH21 ARG A 10 27.229 -3.179 -6.174 1.00 4.11 H new ATOM 0 HH22 ARG A 10 27.156 -3.572 -4.453 1.00 4.11 H new ATOM 140 N CYS A 11 21.190 -6.212 -4.062 1.00 2.53 N ATOM 141 CA CYS A 11 20.823 -6.120 -2.654 1.00 12.20 C ATOM 142 C CYS A 11 22.022 -6.417 -1.758 1.00 32.42 C ATOM 143 O CYS A 11 23.004 -7.016 -2.197 1.00 2.01 O ATOM 144 CB CYS A 11 19.684 -7.092 -2.338 1.00 35.01 C ATOM 145 SG CYS A 11 20.187 -8.842 -2.306 1.00 42.22 S ATOM 0 H CYS A 11 22.117 -6.602 -4.231 1.00 2.53 H new ATOM 0 HA CYS A 11 20.489 -5.101 -2.458 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.256 -6.831 -1.370 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.896 -6.965 -3.080 1.00 35.01 H new ATOM 150 N SER A 12 21.934 -5.993 -0.502 1.00 44.13 N ATOM 151 CA SER A 12 23.013 -6.210 0.455 1.00 23.44 C ATOM 152 C SER A 12 22.575 -7.166 1.561 1.00 50.32 C ATOM 153 O SER A 12 21.385 -7.373 1.802 1.00 64.41 O ATOM 154 CB SER A 12 23.458 -4.879 1.064 1.00 4.52 C ATOM 155 OG SER A 12 24.466 -4.269 0.276 1.00 71.50 O ATOM 0 H SER A 12 21.127 -5.497 -0.123 1.00 44.13 H new ATOM 0 HA SER A 12 23.852 -6.658 -0.077 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.602 -4.209 1.147 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.832 -5.045 2.074 1.00 4.52 H new ATOM 0 HG SER A 12 24.732 -3.419 0.686 1.00 71.50 H new ATOM 161 N PRO A 13 23.559 -7.763 2.249 1.00 32.44 N ATOM 162 CA PRO A 13 23.301 -8.707 3.341 1.00 4.52 C ATOM 163 C PRO A 13 22.720 -8.023 4.574 1.00 24.03 C ATOM 164 O PRO A 13 21.929 -8.613 5.309 1.00 34.20 O ATOM 165 CB PRO A 13 24.686 -9.280 3.650 1.00 1.50 C ATOM 166 CG PRO A 13 25.640 -8.226 3.203 1.00 21.34 C ATOM 167 CD PRO A 13 24.999 -7.563 2.016 1.00 13.32 C ATOM 0 HA PRO A 13 22.565 -9.461 3.062 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.799 -9.491 4.713 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.854 -10.217 3.119 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.826 -7.505 3.999 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.603 -8.660 2.935 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.254 -6.505 1.961 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.321 -8.018 1.079 1.00 13.32 H new ATOM 175 N LYS A 14 23.118 -6.775 4.794 1.00 41.42 N ATOM 176 CA LYS A 14 22.637 -6.008 5.937 1.00 5.21 C ATOM 177 C LYS A 14 21.329 -5.298 5.604 1.00 64.44 C ATOM 178 O LYS A 14 20.436 -5.194 6.445 1.00 61.31 O ATOM 179 CB LYS A 14 23.689 -4.985 6.371 1.00 12.11 C ATOM 180 CG LYS A 14 23.658 -4.673 7.857 1.00 71.10 C ATOM 181 CD LYS A 14 25.007 -4.179 8.352 1.00 64.24 C ATOM 182 CE LYS A 14 24.928 -3.689 9.789 1.00 1.43 C ATOM 183 NZ LYS A 14 24.799 -4.817 10.754 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.773 -6.272 4.195 1.00 41.42 H new ATOM 0 HA LYS A 14 22.455 -6.702 6.757 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.678 -5.360 6.108 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.538 -4.062 5.811 1.00 12.11 H new ATOM 0 HG2 LYS A 14 22.898 -3.917 8.055 1.00 71.10 H new ATOM 0 HG3 LYS A 14 23.371 -5.567 8.411 1.00 71.10 H new ATOM 0 HD2 LYS A 14 25.739 -4.984 8.281 1.00 64.24 H new ATOM 0 HD3 LYS A 14 25.358 -3.371 7.710 1.00 64.24 H new ATOM 0 HE2 LYS A 14 25.821 -3.110 10.025 1.00 1.43 H new ATOM 0 HE3 LYS A 14 24.075 -3.019 9.898 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 24.748 -4.441 11.722 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 23.934 -5.355 10.545 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 25.625 -5.443 10.669 1.00 63.32 H new ATOM 197 N ASN A 15 21.222 -4.812 4.372 1.00 2.35 N ATOM 198 CA ASN A 15 20.022 -4.112 3.928 1.00 32.43 C ATOM 199 C ASN A 15 19.259 -4.940 2.897 1.00 2.33 C ATOM 200 O ASN A 15 18.719 -4.402 1.930 1.00 70.43 O ATOM 201 CB ASN A 15 20.390 -2.751 3.334 1.00 44.44 C ATOM 202 CG ASN A 15 20.903 -1.783 4.382 1.00 61.40 C ATOM 203 OD1 ASN A 15 21.095 -2.150 5.541 1.00 20.01 O ATOM 204 ND2 ASN A 15 21.126 -0.538 3.977 1.00 61.41 N ATOM 0 H ASN A 15 21.951 -4.890 3.663 1.00 2.35 H new ATOM 0 HA ASN A 15 19.379 -3.960 4.795 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.151 -2.887 2.565 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.515 -2.323 2.845 1.00 44.44 H new ATOM 0 HD21 ASN A 15 21.471 0.159 4.637 1.00 61.41 H new ATOM 0 HD22 ASN A 15 20.953 -0.279 3.006 1.00 61.41 H new ATOM 211 N ASP A 16 19.220 -6.250 3.112 1.00 23.54 N ATOM 212 CA ASP A 16 18.522 -7.153 2.203 1.00 0.22 C ATOM 213 C ASP A 16 17.053 -6.765 2.074 1.00 55.13 C ATOM 214 O ASP A 16 16.257 -6.992 2.986 1.00 12.30 O ATOM 215 CB ASP A 16 18.641 -8.597 2.694 1.00 1.04 C ATOM 216 CG ASP A 16 17.554 -9.491 2.130 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.061 -10.366 2.872 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.195 -9.314 0.947 1.00 74.24 O1- ATOM 0 H ASP A 16 19.663 -6.711 3.907 1.00 23.54 H new ATOM 0 HA ASP A 16 18.987 -7.072 1.221 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.616 -8.994 2.413 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.592 -8.613 3.783 1.00 1.04 H new ATOM 223 N LYS A 17 16.698 -6.179 0.935 1.00 65.31 N ATOM 224 CA LYS A 17 15.325 -5.759 0.685 1.00 64.42 C ATOM 225 C LYS A 17 14.757 -6.460 -0.545 1.00 34.21 C ATOM 226 O LYS A 17 14.527 -5.833 -1.579 1.00 64.44 O ATOM 227 CB LYS A 17 15.260 -4.242 0.496 1.00 0.12 C ATOM 228 CG LYS A 17 15.284 -3.465 1.801 1.00 64.12 C ATOM 229 CD LYS A 17 13.892 -3.331 2.396 1.00 20.23 C ATOM 230 CE LYS A 17 13.949 -2.919 3.859 1.00 73.15 C ATOM 231 NZ LYS A 17 12.589 -2.737 4.437 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.344 -5.984 0.170 1.00 65.31 H new ATOM 0 HA LYS A 17 14.723 -6.037 1.550 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.100 -3.925 -0.121 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.351 -3.991 -0.050 1.00 0.12 H new ATOM 0 HG2 LYS A 17 15.938 -3.968 2.513 1.00 64.12 H new ATOM 0 HG3 LYS A 17 15.704 -2.474 1.628 1.00 64.12 H new ATOM 0 HD2 LYS A 17 13.323 -2.593 1.831 1.00 20.23 H new ATOM 0 HD3 LYS A 17 13.363 -4.280 2.304 1.00 20.23 H new ATOM 0 HE2 LYS A 17 14.487 -3.676 4.429 1.00 73.15 H new ATOM 0 HE3 LYS A 17 14.511 -1.990 3.953 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 12.671 -2.457 5.435 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 12.084 -1.997 3.910 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 12.061 -3.631 4.371 1.00 54.54 H new ATOM 245 N CYS A 18 14.531 -7.764 -0.425 1.00 52.13 N ATOM 246 CA CYS A 18 13.989 -8.551 -1.526 1.00 72.21 C ATOM 247 C CYS A 18 12.663 -9.196 -1.133 1.00 34.33 C ATOM 248 O CYS A 18 12.370 -9.366 0.051 1.00 62.51 O ATOM 249 CB CYS A 18 14.988 -9.630 -1.950 1.00 73.01 C ATOM 250 SG CYS A 18 16.598 -8.978 -2.498 1.00 71.41 S ATOM 0 H CYS A 18 14.715 -8.298 0.424 1.00 52.13 H new ATOM 0 HA CYS A 18 13.811 -7.880 -2.366 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.149 -10.310 -1.113 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.552 -10.217 -2.758 1.00 73.01 H new ATOM 255 N CYS A 19 11.866 -9.554 -2.134 1.00 63.21 N ATOM 256 CA CYS A 19 10.571 -10.180 -1.895 1.00 44.14 C ATOM 257 C CYS A 19 10.695 -11.314 -0.882 1.00 14.12 C ATOM 258 O CYS A 19 11.786 -11.806 -0.592 1.00 31.31 O ATOM 259 CB CYS A 19 9.989 -10.712 -3.205 1.00 3.51 C ATOM 260 SG CYS A 19 8.774 -9.601 -3.985 1.00 44.04 S ATOM 0 H CYS A 19 12.094 -9.421 -3.119 1.00 63.21 H new ATOM 0 HA CYS A 19 9.899 -9.425 -1.488 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.804 -10.891 -3.906 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.515 -11.675 -3.015 1.00 3.51 H new ATOM 265 N PRO A 20 9.549 -11.741 -0.329 1.00 65.15 N ATOM 266 CA PRO A 20 9.502 -12.822 0.659 1.00 40.34 C ATOM 267 C PRO A 20 9.828 -14.181 0.048 1.00 73.01 C ATOM 268 O PRO A 20 9.794 -14.348 -1.170 1.00 33.22 O ATOM 269 CB PRO A 20 8.053 -12.791 1.151 1.00 54.43 C ATOM 270 CG PRO A 20 7.284 -12.187 0.026 1.00 61.04 C ATOM 271 CD PRO A 20 8.212 -11.201 -0.627 1.00 23.22 C ATOM 0 HA PRO A 20 10.238 -12.682 1.450 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.692 -13.793 1.384 1.00 54.43 H new ATOM 0 HB3 PRO A 20 7.956 -12.198 2.060 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.965 -12.951 -0.683 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.383 -11.693 0.390 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.036 -11.134 -1.701 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.084 -10.198 -0.220 1.00 23.22 H new ATOM 279 N ASN A 21 10.142 -15.149 0.903 1.00 13.42 N ATOM 280 CA ASN A 21 10.474 -16.494 0.446 1.00 73.53 C ATOM 281 C ASN A 21 11.787 -16.496 -0.331 1.00 64.44 C ATOM 282 O ASN A 21 12.073 -17.426 -1.085 1.00 42.22 O ATOM 283 CB ASN A 21 9.349 -17.049 -0.431 1.00 30.11 C ATOM 284 CG ASN A 21 9.020 -18.492 -0.103 1.00 54.24 C ATOM 285 OD1 ASN A 21 9.782 -19.404 -0.425 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.878 -18.707 0.541 1.00 51.34 N ATOM 0 H ASN A 21 10.174 -15.027 1.915 1.00 13.42 H new ATOM 0 HA ASN A 21 10.590 -17.131 1.323 1.00 73.53 H new ATOM 0 HB2 ASN A 21 8.456 -16.437 -0.302 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.638 -16.974 -1.479 1.00 30.11 H new ATOM 0 HD21 ASN A 21 7.603 -19.658 0.788 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.276 -17.921 0.789 1.00 51.34 H new ATOM 293 N TYR A 22 12.582 -15.449 -0.140 1.00 12.41 N ATOM 294 CA TYR A 22 13.865 -15.329 -0.823 1.00 11.44 C ATOM 295 C TYR A 22 15.007 -15.202 0.180 1.00 73.44 C ATOM 296 O TYR A 22 14.799 -15.287 1.391 1.00 50.23 O ATOM 297 CB TYR A 22 13.856 -14.119 -1.759 1.00 14.02 C ATOM 298 CG TYR A 22 13.077 -14.346 -3.035 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.805 -13.811 -3.199 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.612 -15.095 -4.075 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.089 -14.016 -4.363 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.904 -15.304 -5.243 1.00 52.44 C ATOM 303 CZ TYR A 22 11.643 -14.762 -5.382 1.00 22.05 C ATOM 304 OH TYR A 22 10.934 -14.969 -6.543 1.00 65.51 O ATOM 0 H TYR A 22 12.361 -14.671 0.482 1.00 12.41 H new ATOM 0 HA TYR A 22 14.021 -16.234 -1.410 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.431 -13.265 -1.231 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.884 -13.858 -2.012 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.369 -13.225 -2.403 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.599 -15.521 -3.969 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.101 -13.594 -4.474 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.335 -15.888 -6.042 1.00 52.44 H new ATOM 0 HH TYR A 22 11.467 -15.514 -7.159 1.00 65.51 H new ATOM 314 N LYS A 23 16.216 -14.997 -0.332 1.00 21.22 N ATOM 315 CA LYS A 23 17.393 -14.856 0.516 1.00 43.42 C ATOM 316 C LYS A 23 18.464 -14.017 -0.174 1.00 72.43 C ATOM 317 O LYS A 23 18.635 -14.090 -1.391 1.00 20.52 O ATOM 318 CB LYS A 23 17.959 -16.233 0.871 1.00 11.31 C ATOM 319 CG LYS A 23 18.765 -16.245 2.159 1.00 33.23 C ATOM 320 CD LYS A 23 19.235 -17.647 2.509 1.00 41.41 C ATOM 321 CE LYS A 23 20.288 -17.625 3.606 1.00 31.43 C ATOM 322 NZ LYS A 23 20.340 -18.913 4.352 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.406 -14.925 -1.332 1.00 21.22 H new ATOM 0 HA LYS A 23 17.091 -14.347 1.431 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.137 -16.943 0.960 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.591 -16.579 0.053 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.627 -15.586 2.056 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.158 -15.850 2.973 1.00 33.23 H new ATOM 0 HD2 LYS A 23 18.384 -18.247 2.832 1.00 41.41 H new ATOM 0 HD3 LYS A 23 19.644 -18.127 1.620 1.00 41.41 H new ATOM 0 HE2 LYS A 23 21.265 -17.420 3.168 1.00 31.43 H new ATOM 0 HE3 LYS A 23 20.073 -16.812 4.300 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 21.058 -18.851 5.102 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 19.411 -19.105 4.778 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 20.587 -19.683 3.698 1.00 23.23 H new ATOM 336 N CYS A 24 19.182 -13.221 0.611 1.00 63.23 N ATOM 337 CA CYS A 24 20.237 -12.369 0.076 1.00 2.45 C ATOM 338 C CYS A 24 21.610 -12.847 0.540 1.00 24.42 C ATOM 339 O CYS A 24 21.982 -12.669 1.700 1.00 51.04 O ATOM 340 CB CYS A 24 20.017 -10.918 0.508 1.00 55.41 C ATOM 341 SG CYS A 24 20.893 -9.695 -0.519 1.00 21.31 S ATOM 0 H CYS A 24 19.052 -13.148 1.620 1.00 63.23 H new ATOM 0 HA CYS A 24 20.200 -12.427 -1.012 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.949 -10.700 0.482 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.340 -10.805 1.543 1.00 55.41 H new ATOM 346 N SER A 25 22.359 -13.454 -0.375 1.00 31.33 N ATOM 347 CA SER A 25 23.690 -13.961 -0.060 1.00 72.03 C ATOM 348 C SER A 25 24.756 -12.914 -0.365 1.00 5.10 C ATOM 349 O SER A 25 24.730 -12.272 -1.415 1.00 73.33 O ATOM 350 CB SER A 25 23.972 -15.239 -0.851 1.00 0.41 C ATOM 351 OG SER A 25 23.933 -16.379 -0.010 1.00 20.10 O ATOM 0 H SER A 25 22.067 -13.607 -1.340 1.00 31.33 H new ATOM 0 HA SER A 25 23.723 -14.188 1.006 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.237 -15.346 -1.649 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.950 -15.168 -1.327 1.00 0.41 H new ATOM 0 HG SER A 25 24.115 -17.183 -0.540 1.00 20.10 H new ATOM 357 N SER A 26 25.695 -12.746 0.562 1.00 23.20 N ATOM 358 CA SER A 26 26.769 -11.775 0.395 1.00 12.01 C ATOM 359 C SER A 26 27.729 -12.211 -0.708 1.00 50.22 C ATOM 360 O SER A 26 28.455 -11.393 -1.275 1.00 13.35 O ATOM 361 CB SER A 26 27.532 -11.595 1.709 1.00 21.41 C ATOM 362 OG SER A 26 27.989 -12.840 2.207 1.00 74.42 O ATOM 0 H SER A 26 25.733 -13.270 1.436 1.00 23.20 H new ATOM 0 HA SER A 26 26.323 -10.823 0.109 1.00 12.01 H new ATOM 0 HB2 SER A 26 28.380 -10.929 1.552 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.885 -11.120 2.447 1.00 21.41 H new ATOM 0 HG SER A 26 28.475 -12.698 3.046 1.00 74.42 H new ATOM 368 N LYS A 27 27.728 -13.505 -1.007 1.00 53.10 N ATOM 369 CA LYS A 27 28.597 -14.053 -2.042 1.00 72.13 C ATOM 370 C LYS A 27 28.449 -13.273 -3.345 1.00 61.11 C ATOM 371 O LYS A 27 29.410 -12.682 -3.838 1.00 23.34 O ATOM 372 CB LYS A 27 28.273 -15.529 -2.280 1.00 21.54 C ATOM 373 CG LYS A 27 29.457 -16.338 -2.782 1.00 55.42 C ATOM 374 CD LYS A 27 29.129 -17.820 -2.856 1.00 31.24 C ATOM 375 CE LYS A 27 30.081 -18.556 -3.785 1.00 22.55 C ATOM 376 NZ LYS A 27 31.405 -18.797 -3.146 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.134 -14.195 -0.547 1.00 53.10 H new ATOM 0 HA LYS A 27 29.628 -13.964 -1.700 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.912 -15.968 -1.350 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.461 -15.602 -3.003 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.751 -15.980 -3.769 1.00 55.42 H new ATOM 0 HG3 LYS A 27 30.310 -16.186 -2.120 1.00 55.42 H new ATOM 0 HD2 LYS A 27 29.183 -18.256 -1.858 1.00 31.24 H new ATOM 0 HD3 LYS A 27 28.105 -17.950 -3.206 1.00 31.24 H new ATOM 0 HE2 LYS A 27 29.640 -19.509 -4.076 1.00 22.55 H new ATOM 0 HE3 LYS A 27 30.218 -17.976 -4.698 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 32.025 -19.301 -3.812 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 31.838 -17.887 -2.891 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 31.277 -19.372 -2.289 1.00 0.24 H new ATOM 390 N ASP A 28 27.241 -13.275 -3.896 1.00 21.34 N ATOM 391 CA ASP A 28 26.967 -12.565 -5.141 1.00 70.10 C ATOM 392 C ASP A 28 26.265 -11.239 -4.867 1.00 12.41 C ATOM 393 O ASP A 28 26.168 -10.382 -5.747 1.00 75.54 O ATOM 394 CB ASP A 28 26.108 -13.429 -6.067 1.00 63.45 C ATOM 395 CG ASP A 28 26.940 -14.223 -7.054 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.507 -15.262 -6.652 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.025 -13.807 -8.228 1.00 40.51 O1- ATOM 0 H ASP A 28 26.435 -13.760 -3.501 1.00 21.34 H new ATOM 0 HA ASP A 28 27.919 -12.357 -5.629 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.509 -14.114 -5.467 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.413 -12.791 -6.613 1.00 63.45 H new ATOM 402 N LEU A 29 25.777 -11.075 -3.642 1.00 23.51 N ATOM 403 CA LEU A 29 25.084 -9.853 -3.252 1.00 34.44 C ATOM 404 C LEU A 29 23.805 -9.670 -4.063 1.00 22.52 C ATOM 405 O LEU A 29 23.510 -8.572 -4.536 1.00 72.13 O ATOM 406 CB LEU A 29 25.998 -8.642 -3.440 1.00 24.32 C ATOM 407 CG LEU A 29 27.406 -8.766 -2.856 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.379 -7.877 -3.614 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.402 -8.414 -1.375 1.00 33.24 C ATOM 0 H LEU A 29 25.849 -11.773 -2.902 1.00 23.51 H new ATOM 0 HA LEU A 29 24.816 -9.937 -2.199 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.086 -8.441 -4.508 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.515 -7.774 -2.991 1.00 24.32 H new ATOM 0 HG LEU A 29 27.733 -9.800 -2.963 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.375 -7.979 -3.184 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.404 -8.176 -4.662 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.056 -6.839 -3.540 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.412 -8.508 -0.976 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.054 -7.389 -1.246 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.737 -9.093 -0.841 1.00 33.24 H new ATOM 421 N TRP A 30 23.049 -10.751 -4.218 1.00 11.11 N ATOM 422 CA TRP A 30 21.800 -10.709 -4.971 1.00 2.03 C ATOM 423 C TRP A 30 20.708 -11.497 -4.257 1.00 15.11 C ATOM 424 O TRP A 30 20.900 -11.966 -3.134 1.00 12.24 O ATOM 425 CB TRP A 30 22.011 -11.266 -6.379 1.00 73.34 C ATOM 426 CG TRP A 30 22.524 -12.675 -6.390 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.669 -13.502 -5.314 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.960 -13.419 -7.533 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.170 -14.716 -5.718 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.356 -14.691 -7.075 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.053 -13.135 -8.898 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.838 -15.674 -7.935 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.532 -14.112 -9.750 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.919 -15.369 -9.267 1.00 3.11 C ATOM 0 H TRP A 30 23.279 -11.667 -3.833 1.00 11.11 H new ATOM 0 HA TRP A 30 21.483 -9.669 -5.044 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.067 -11.226 -6.923 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.714 -10.627 -6.913 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.426 -13.241 -4.295 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.371 -15.507 -5.107 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.756 -12.170 -9.280 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.137 -16.643 -7.564 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.609 -13.903 -10.807 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.288 -16.112 -9.959 1.00 3.11 H new ATOM 445 N CYS A 31 19.561 -11.639 -4.913 1.00 13.10 N ATOM 446 CA CYS A 31 18.437 -12.370 -4.341 1.00 53.23 C ATOM 447 C CYS A 31 18.379 -13.793 -4.889 1.00 60.33 C ATOM 448 O CYS A 31 18.574 -14.019 -6.084 1.00 73.22 O ATOM 449 CB CYS A 31 17.125 -11.643 -4.638 1.00 11.20 C ATOM 450 SG CYS A 31 17.179 -9.850 -4.318 1.00 42.54 S ATOM 0 H CYS A 31 19.386 -11.257 -5.842 1.00 13.10 H new ATOM 0 HA CYS A 31 18.580 -12.421 -3.262 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.860 -11.807 -5.682 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.332 -12.085 -4.034 1.00 11.20 H new ATOM 455 N LYS A 32 18.108 -14.750 -4.008 1.00 4.22 N ATOM 456 CA LYS A 32 18.022 -16.151 -4.401 1.00 23.14 C ATOM 457 C LYS A 32 16.816 -16.825 -3.753 1.00 33.41 C ATOM 458 O LYS A 32 16.399 -16.451 -2.657 1.00 61.31 O ATOM 459 CB LYS A 32 19.303 -16.891 -4.012 1.00 74.12 C ATOM 460 CG LYS A 32 20.540 -16.392 -4.740 1.00 1.31 C ATOM 461 CD LYS A 32 21.446 -17.539 -5.152 1.00 70.04 C ATOM 462 CE LYS A 32 20.803 -18.396 -6.233 1.00 65.31 C ATOM 463 NZ LYS A 32 21.166 -19.833 -6.089 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.944 -14.580 -3.016 1.00 4.22 H new ATOM 0 HA LYS A 32 17.901 -16.192 -5.483 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.459 -16.790 -2.938 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.175 -17.954 -4.217 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.240 -15.829 -5.624 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.090 -15.706 -4.096 1.00 1.31 H new ATOM 0 HD2 LYS A 32 22.394 -17.143 -5.516 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.671 -18.157 -4.283 1.00 70.04 H new ATOM 0 HE2 LYS A 32 19.719 -18.288 -6.185 1.00 65.31 H new ATOM 0 HE3 LYS A 32 21.116 -18.039 -7.214 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 20.709 -20.384 -6.843 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 22.198 -19.939 -6.160 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 20.845 -20.181 -5.163 1.00 5.14 H new ATOM 477 N TYR A 33 16.262 -17.819 -4.437 1.00 10.33 N ATOM 478 CA TYR A 33 15.104 -18.544 -3.929 1.00 32.45 C ATOM 479 C TYR A 33 15.519 -19.556 -2.864 1.00 51.00 C ATOM 480 O TYR A 33 16.470 -20.314 -3.049 1.00 43.42 O ATOM 481 CB TYR A 33 14.380 -19.258 -5.072 1.00 71.11 C ATOM 482 CG TYR A 33 15.138 -20.446 -5.620 1.00 54.30 C ATOM 483 CD1 TYR A 33 16.062 -20.291 -6.647 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.930 -21.722 -5.113 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.756 -21.373 -7.152 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.621 -22.810 -5.611 1.00 14.11 C ATOM 487 CZ TYR A 33 16.533 -22.630 -6.631 1.00 34.23 C ATOM 488 OH TYR A 33 17.222 -23.712 -7.130 1.00 3.31 O ATOM 0 H TYR A 33 16.596 -18.141 -5.345 1.00 10.33 H new ATOM 0 HA TYR A 33 14.426 -17.822 -3.474 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.404 -19.591 -4.720 1.00 71.11 H new ATOM 0 HB3 TYR A 33 14.203 -18.547 -5.879 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.240 -19.308 -7.057 1.00 20.23 H new ATOM 0 HD2 TYR A 33 14.216 -21.866 -4.316 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.470 -21.235 -7.951 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.448 -23.796 -5.204 1.00 14.11 H new ATOM 0 HH TYR A 33 16.948 -24.523 -6.652 1.00 3.31 H new ATOM 498 N LYS A 34 14.796 -19.561 -1.749 1.00 1.23 N ATOM 499 CA LYS A 34 15.085 -20.479 -0.654 1.00 21.24 C ATOM 500 C LYS A 34 13.796 -21.015 -0.039 1.00 3.31 C ATOM 501 O LYS A 34 12.808 -20.291 0.082 1.00 45.23 O ATOM 502 CB LYS A 34 15.922 -19.778 0.419 1.00 54.43 C ATOM 503 CG LYS A 34 17.420 -19.918 0.209 1.00 51.52 C ATOM 504 CD LYS A 34 17.931 -21.258 0.710 1.00 41.51 C ATOM 505 CE LYS A 34 18.392 -21.173 2.157 1.00 24.22 C ATOM 506 NZ LYS A 34 18.570 -22.521 2.763 1.00 11.31 N1+ ATOM 0 H LYS A 34 14.005 -18.939 -1.580 1.00 1.23 H new ATOM 0 HA LYS A 34 15.651 -21.319 -1.057 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.663 -18.719 0.436 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.661 -20.186 1.396 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.651 -19.813 -0.851 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.938 -19.112 0.729 1.00 51.52 H new ATOM 0 HD2 LYS A 34 17.143 -22.005 0.622 1.00 41.51 H new ATOM 0 HD3 LYS A 34 18.758 -21.591 0.083 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.333 -20.626 2.207 1.00 24.22 H new ATOM 0 HE3 LYS A 34 17.663 -20.607 2.738 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 18.885 -22.420 3.749 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 17.666 -23.034 2.739 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.284 -23.052 2.225 1.00 11.31 H new