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 23 LYS NZ :NH3+ 163:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0843) USER MOD Single : A 9 SER OG : rot 130:sc= -1.43 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 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 140:sc= -0.181 (180deg=-1.76!) USER MOD Single : A 21 ASN : amide:sc= -0.535 X(o=-0.53,f=-0.97) USER MOD Single : A 22 TYR OH : rot 180:sc= 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.288 -4.614 -3.911 1.00 15.03 N ATOM 40 CA CYS A 4 10.371 -5.483 -3.465 1.00 24.40 C ATOM 41 C CYS A 4 11.304 -5.826 -4.622 1.00 61.04 C ATOM 42 O CYS A 4 10.962 -5.633 -5.790 1.00 31.30 O ATOM 43 CB CYS A 4 9.805 -6.766 -2.855 1.00 23.53 C ATOM 44 SG CYS A 4 8.670 -7.675 -3.953 1.00 51.24 S ATOM 0 HA CYS A 4 10.943 -4.949 -2.706 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.632 -7.421 -2.582 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.279 -6.516 -1.933 1.00 23.53 H new ATOM 49 N LEU A 5 12.485 -6.337 -4.292 1.00 5.44 N ATOM 50 CA LEU A 5 13.469 -6.708 -5.303 1.00 45.40 C ATOM 51 C LEU A 5 13.206 -8.116 -5.827 1.00 74.35 C ATOM 52 O LEU A 5 12.794 -9.001 -5.079 1.00 34.53 O ATOM 53 CB LEU A 5 14.881 -6.624 -4.723 1.00 64.42 C ATOM 54 CG LEU A 5 15.383 -5.221 -4.378 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.709 -5.295 -3.637 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.518 -4.378 -5.637 1.00 34.22 C ATOM 0 H LEU A 5 12.785 -6.504 -3.331 1.00 5.44 H new ATOM 0 HA LEU A 5 13.382 -6.008 -6.134 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.918 -7.234 -3.820 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.573 -7.070 -5.437 1.00 64.42 H new ATOM 0 HG LEU A 5 14.652 -4.745 -3.724 1.00 22.11 H new ATOM 0 HD11 LEU A 5 17.050 -4.287 -3.400 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.579 -5.860 -2.714 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.450 -5.791 -4.265 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.876 -3.383 -5.372 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.227 -4.850 -6.317 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.547 -4.296 -6.126 1.00 34.22 H new ATOM 68 N GLY A 6 13.449 -8.316 -7.119 1.00 43.11 N ATOM 69 CA GLY A 6 13.235 -9.619 -7.722 1.00 71.22 C ATOM 70 C GLY A 6 14.426 -10.540 -7.551 1.00 54.34 C ATOM 71 O GLY A 6 15.400 -10.189 -6.884 1.00 31.32 O ATOM 0 H GLY A 6 13.790 -7.599 -7.759 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.355 -10.082 -7.276 1.00 71.22 H new ATOM 0 HA3 GLY A 6 13.026 -9.494 -8.784 1.00 71.22 H new ATOM 75 N ALA A 7 14.349 -11.722 -8.152 1.00 64.43 N ATOM 76 CA ALA A 7 15.429 -12.696 -8.062 1.00 33.11 C ATOM 77 C ALA A 7 16.679 -12.197 -8.779 1.00 0.15 C ATOM 78 O ALA A 7 16.594 -11.594 -9.850 1.00 31.34 O ATOM 79 CB ALA A 7 14.986 -14.032 -8.640 1.00 5.04 C ATOM 0 H ALA A 7 13.550 -12.028 -8.707 1.00 64.43 H new ATOM 0 HA ALA A 7 15.675 -12.832 -7.009 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.803 -14.749 -8.566 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.126 -14.403 -8.082 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.711 -13.902 -9.687 1.00 5.04 H new ATOM 85 N PHE A 8 17.840 -12.451 -8.182 1.00 61.13 N ATOM 86 CA PHE A 8 19.108 -12.024 -8.764 1.00 53.23 C ATOM 87 C PHE A 8 19.183 -10.503 -8.848 1.00 53.41 C ATOM 88 O PHE A 8 19.918 -9.952 -9.668 1.00 72.43 O ATOM 89 CB PHE A 8 19.284 -12.633 -10.156 1.00 12.21 C ATOM 90 CG PHE A 8 19.015 -14.110 -10.204 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.204 -14.649 -11.188 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.574 -14.960 -9.262 1.00 3.32 C ATOM 93 CE1 PHE A 8 17.955 -16.008 -11.236 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.328 -16.319 -9.304 1.00 52.11 C ATOM 95 CZ PHE A 8 18.517 -16.844 -10.291 1.00 0.23 C ATOM 0 H PHE A 8 17.929 -12.950 -7.297 1.00 61.13 H new ATOM 0 HA PHE A 8 19.913 -12.374 -8.117 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.615 -12.127 -10.852 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.301 -12.446 -10.499 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.760 -13.999 -11.928 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.208 -14.556 -8.487 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.322 -16.415 -12.011 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.770 -16.971 -8.565 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.323 -17.906 -10.324 1.00 0.23 H new ATOM 105 N SER A 9 18.418 -9.830 -7.994 1.00 22.20 N ATOM 106 CA SER A 9 18.395 -8.372 -7.975 1.00 51.31 C ATOM 107 C SER A 9 19.448 -7.825 -7.016 1.00 74.03 C ATOM 108 O SER A 9 19.820 -8.482 -6.043 1.00 32.23 O ATOM 109 CB SER A 9 17.009 -7.869 -7.568 1.00 64.22 C ATOM 110 OG SER A 9 16.960 -6.453 -7.565 1.00 3.42 O ATOM 0 H SER A 9 17.807 -10.271 -7.307 1.00 22.20 H new ATOM 0 HA SER A 9 18.623 -8.016 -8.980 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.260 -8.260 -8.257 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.758 -8.247 -6.577 1.00 64.22 H new ATOM 0 HG SER A 9 16.180 -6.152 -8.075 1.00 3.42 H new ATOM 116 N ARG A 10 19.926 -6.617 -7.298 1.00 21.50 N ATOM 117 CA ARG A 10 20.937 -5.981 -6.464 1.00 1.45 C ATOM 118 C ARG A 10 20.431 -5.803 -5.035 1.00 4.24 C ATOM 119 O ARG A 10 19.362 -5.233 -4.811 1.00 51.14 O ATOM 120 CB ARG A 10 21.332 -4.624 -7.049 1.00 63.24 C ATOM 121 CG ARG A 10 22.546 -4.001 -6.378 1.00 34.44 C ATOM 122 CD ARG A 10 22.878 -2.644 -6.977 1.00 13.15 C ATOM 123 NE ARG A 10 24.302 -2.337 -6.879 1.00 71.02 N ATOM 124 CZ ARG A 10 24.814 -1.135 -7.123 1.00 12.44 C ATOM 125 NH1 ARG A 10 24.021 -0.133 -7.478 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 26.121 -0.933 -7.012 1.00 4.11 N ATOM 0 H ARG A 10 19.628 -6.059 -8.099 1.00 21.50 H new ATOM 0 HA ARG A 10 21.813 -6.629 -6.443 1.00 1.45 H new ATOM 0 HB2 ARG A 10 21.536 -4.742 -8.113 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.488 -3.940 -6.961 1.00 63.24 H new ATOM 0 HG2 ARG A 10 22.357 -3.892 -5.310 1.00 34.44 H new ATOM 0 HG3 ARG A 10 23.403 -4.666 -6.484 1.00 34.44 H new ATOM 0 HD2 ARG A 10 22.574 -2.626 -8.024 1.00 13.15 H new ATOM 0 HD3 ARG A 10 22.304 -1.871 -6.465 1.00 13.15 H new ATOM 0 HE ARG A 10 24.939 -3.086 -6.608 1.00 71.02 H new ATOM 0 HH11 ARG A 10 23.016 -0.284 -7.564 1.00 64.32 H new ATOM 0 HH12 ARG A 10 24.416 0.789 -7.665 1.00 64.32 H new ATOM 0 HH21 ARG A 10 26.734 -1.701 -6.739 1.00 4.11 H new ATOM 0 HH22 ARG A 10 26.512 -0.010 -7.200 1.00 4.11 H new ATOM 140 N CYS A 11 21.204 -6.296 -4.073 1.00 2.53 N ATOM 141 CA CYS A 11 20.834 -6.194 -2.666 1.00 12.20 C ATOM 142 C CYS A 11 22.025 -6.505 -1.766 1.00 32.42 C ATOM 143 O CYS A 11 22.950 -7.214 -2.166 1.00 2.01 O ATOM 144 CB CYS A 11 19.679 -7.147 -2.350 1.00 35.01 C ATOM 145 SG CYS A 11 20.159 -8.903 -2.299 1.00 42.22 S ATOM 0 H CYS A 11 22.091 -6.770 -4.242 1.00 2.53 H new ATOM 0 HA CYS A 11 20.514 -5.170 -2.474 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.247 -6.871 -1.388 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.898 -7.016 -3.099 1.00 35.01 H new ATOM 150 N SER A 12 21.997 -5.970 -0.550 1.00 44.13 N ATOM 151 CA SER A 12 23.078 -6.187 0.406 1.00 23.44 C ATOM 152 C SER A 12 22.631 -7.121 1.526 1.00 50.32 C ATOM 153 O SER A 12 21.439 -7.308 1.776 1.00 64.41 O ATOM 154 CB SER A 12 23.543 -4.853 0.993 1.00 4.52 C ATOM 155 OG SER A 12 24.566 -4.276 0.201 1.00 71.50 O ATOM 0 H SER A 12 21.238 -5.383 -0.203 1.00 44.13 H new ATOM 0 HA SER A 12 23.910 -6.653 -0.122 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.699 -4.167 1.058 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.908 -5.007 2.009 1.00 4.52 H new ATOM 0 HG SER A 12 24.844 -3.424 0.597 1.00 71.50 H new ATOM 161 N PRO A 13 23.609 -7.724 2.218 1.00 32.44 N ATOM 162 CA PRO A 13 23.343 -8.648 3.324 1.00 4.52 C ATOM 163 C PRO A 13 22.779 -7.939 4.550 1.00 24.03 C ATOM 164 O PRO A 13 21.982 -8.506 5.297 1.00 34.20 O ATOM 165 CB PRO A 13 24.722 -9.238 3.634 1.00 1.50 C ATOM 166 CG PRO A 13 25.687 -8.204 3.169 1.00 21.34 C ATOM 167 CD PRO A 13 25.051 -7.548 1.975 1.00 13.32 C ATOM 0 HA PRO A 13 22.595 -9.395 3.059 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.837 -9.437 4.699 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.874 -10.184 3.115 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.886 -7.475 3.955 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.643 -8.655 2.903 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.321 -6.494 1.904 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.362 -8.020 1.043 1.00 13.32 H new ATOM 175 N LYS A 14 23.196 -6.694 4.752 1.00 41.42 N ATOM 176 CA LYS A 14 22.732 -5.905 5.886 1.00 5.21 C ATOM 177 C LYS A 14 21.440 -5.169 5.545 1.00 64.44 C ATOM 178 O LYS A 14 20.550 -5.037 6.383 1.00 61.31 O ATOM 179 CB LYS A 14 23.806 -4.901 6.310 1.00 12.11 C ATOM 180 CG LYS A 14 24.992 -5.539 7.013 1.00 71.10 C ATOM 181 CD LYS A 14 24.708 -5.768 8.488 1.00 64.24 C ATOM 182 CE LYS A 14 25.770 -6.646 9.131 1.00 1.43 C ATOM 183 NZ LYS A 14 25.602 -6.729 10.608 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.856 -6.209 4.144 1.00 41.42 H new ATOM 0 HA LYS A 14 22.534 -6.587 6.713 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.161 -4.368 5.428 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.358 -4.160 6.972 1.00 12.11 H new ATOM 0 HG2 LYS A 14 25.231 -6.489 6.536 1.00 71.10 H new ATOM 0 HG3 LYS A 14 25.868 -4.899 6.905 1.00 71.10 H new ATOM 0 HD2 LYS A 14 24.666 -4.809 9.004 1.00 64.24 H new ATOM 0 HD3 LYS A 14 23.730 -6.235 8.603 1.00 64.24 H new ATOM 0 HE2 LYS A 14 25.721 -7.647 8.703 1.00 1.43 H new ATOM 0 HE3 LYS A 14 26.758 -6.249 8.900 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 26.345 -7.336 11.008 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 25.674 -5.777 11.020 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 24.669 -7.132 10.829 1.00 63.32 H new ATOM 197 N ASN A 15 21.344 -4.693 4.307 1.00 2.35 N ATOM 198 CA ASN A 15 20.160 -3.972 3.856 1.00 32.43 C ATOM 199 C ASN A 15 19.367 -4.802 2.851 1.00 2.33 C ATOM 200 O ASN A 15 18.816 -4.270 1.887 1.00 70.43 O ATOM 201 CB ASN A 15 20.561 -2.636 3.226 1.00 44.44 C ATOM 202 CG ASN A 15 21.522 -1.850 4.097 1.00 61.40 C ATOM 203 OD1 ASN A 15 21.239 -1.581 5.265 1.00 20.01 O ATOM 204 ND2 ASN A 15 22.665 -1.479 3.532 1.00 61.41 N ATOM 0 H ASN A 15 22.072 -4.794 3.599 1.00 2.35 H new ATOM 0 HA ASN A 15 19.528 -3.783 4.724 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.022 -2.819 2.255 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.667 -2.039 3.047 1.00 44.44 H new ATOM 0 HD21 ASN A 15 23.351 -0.949 4.069 1.00 61.41 H new ATOM 0 HD22 ASN A 15 22.857 -1.724 2.561 1.00 61.41 H new ATOM 211 N ASP A 16 19.315 -6.109 3.085 1.00 23.54 N ATOM 212 CA ASP A 16 18.588 -7.014 2.202 1.00 0.22 C ATOM 213 C ASP A 16 17.120 -6.609 2.097 1.00 55.13 C ATOM 214 O ASP A 16 16.382 -6.649 3.081 1.00 12.30 O ATOM 215 CB ASP A 16 18.696 -8.453 2.709 1.00 1.04 C ATOM 216 CG ASP A 16 17.572 -9.333 2.201 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.073 -10.169 2.983 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.191 -9.185 1.021 1.00 74.24 O1- ATOM 0 H ASP A 16 19.767 -6.565 3.878 1.00 23.54 H new ATOM 0 HA ASP A 16 19.036 -6.951 1.211 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.652 -8.874 2.397 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.688 -8.452 3.799 1.00 1.04 H new ATOM 223 N LYS A 17 16.705 -6.218 0.897 1.00 65.31 N ATOM 224 CA LYS A 17 15.326 -5.805 0.661 1.00 64.42 C ATOM 225 C LYS A 17 14.745 -6.520 -0.554 1.00 34.21 C ATOM 226 O LYS A 17 14.496 -5.902 -1.591 1.00 64.44 O ATOM 227 CB LYS A 17 15.254 -4.290 0.458 1.00 0.12 C ATOM 228 CG LYS A 17 16.195 -3.774 -0.617 1.00 64.12 C ATOM 229 CD LYS A 17 16.412 -2.276 -0.495 1.00 20.23 C ATOM 230 CE LYS A 17 15.251 -1.494 -1.091 1.00 73.15 C ATOM 231 NZ LYS A 17 14.094 -1.421 -0.157 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.304 -6.178 0.072 1.00 65.31 H new ATOM 0 HA LYS A 17 14.736 -6.076 1.536 1.00 64.42 H new ATOM 0 HB2 LYS A 17 14.232 -4.015 0.197 1.00 0.12 H new ATOM 0 HB3 LYS A 17 15.486 -3.794 1.401 1.00 0.12 H new ATOM 0 HG2 LYS A 17 17.153 -4.289 -0.541 1.00 64.12 H new ATOM 0 HG3 LYS A 17 15.786 -4.004 -1.601 1.00 64.12 H new ATOM 0 HD2 LYS A 17 16.531 -2.009 0.555 1.00 20.23 H new ATOM 0 HD3 LYS A 17 17.337 -1.999 -1.001 1.00 20.23 H new ATOM 0 HE2 LYS A 17 15.582 -0.485 -1.339 1.00 73.15 H new ATOM 0 HE3 LYS A 17 14.937 -1.964 -2.023 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 13.673 -0.471 -0.200 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 13.382 -2.128 -0.431 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 14.418 -1.613 0.812 1.00 54.54 H new ATOM 245 N CYS A 18 14.527 -7.824 -0.420 1.00 52.13 N ATOM 246 CA CYS A 18 13.973 -8.623 -1.508 1.00 72.21 C ATOM 247 C CYS A 18 12.658 -9.273 -1.089 1.00 34.33 C ATOM 248 O CYS A 18 12.385 -9.437 0.101 1.00 62.51 O ATOM 249 CB CYS A 18 14.972 -9.699 -1.937 1.00 73.01 C ATOM 250 SG CYS A 18 16.572 -9.041 -2.509 1.00 71.41 S ATOM 0 H CYS A 18 14.725 -8.350 0.431 1.00 52.13 H new ATOM 0 HA CYS A 18 13.778 -7.960 -2.351 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.147 -10.373 -1.098 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.529 -10.293 -2.736 1.00 73.01 H new ATOM 255 N CYS A 19 11.847 -9.642 -2.074 1.00 63.21 N ATOM 256 CA CYS A 19 10.560 -10.275 -1.809 1.00 44.14 C ATOM 257 C CYS A 19 10.707 -11.403 -0.793 1.00 14.12 C ATOM 258 O CYS A 19 11.806 -11.887 -0.518 1.00 31.31 O ATOM 259 CB CYS A 19 9.959 -10.818 -3.107 1.00 3.51 C ATOM 260 SG CYS A 19 8.746 -9.706 -3.888 1.00 44.04 S ATOM 0 H CYS A 19 12.058 -9.514 -3.064 1.00 63.21 H new ATOM 0 HA CYS A 19 9.891 -9.521 -1.394 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.765 -11.013 -3.814 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.479 -11.774 -2.900 1.00 3.51 H new ATOM 265 N PRO A 20 9.574 -11.835 -0.220 1.00 65.15 N ATOM 266 CA PRO A 20 9.550 -12.912 0.775 1.00 40.34 C ATOM 267 C PRO A 20 9.875 -14.271 0.165 1.00 73.01 C ATOM 268 O PRO A 20 9.814 -14.447 -1.051 1.00 33.22 O ATOM 269 CB PRO A 20 8.109 -12.887 1.289 1.00 54.43 C ATOM 270 CG PRO A 20 7.318 -12.295 0.174 1.00 61.04 C ATOM 271 CD PRO A 20 8.229 -11.305 -0.499 1.00 23.22 C ATOM 0 HA PRO A 20 10.298 -12.764 1.554 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.759 -13.890 1.534 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.023 -12.289 2.196 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.993 -13.065 -0.526 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.419 -11.806 0.550 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.035 -11.244 -1.570 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.101 -10.301 -0.094 1.00 23.22 H new ATOM 279 N ASN A 21 10.219 -15.230 1.018 1.00 13.42 N ATOM 280 CA ASN A 21 10.553 -16.574 0.563 1.00 73.53 C ATOM 281 C ASN A 21 11.847 -16.569 -0.245 1.00 64.44 C ATOM 282 O ASN A 21 12.114 -17.491 -1.016 1.00 42.22 O ATOM 283 CB ASN A 21 9.414 -17.148 -0.282 1.00 30.11 C ATOM 284 CG ASN A 21 8.049 -16.724 0.225 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.825 -16.628 1.432 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.128 -16.469 -0.697 1.00 51.34 N ATOM 0 H ASN A 21 10.274 -15.101 2.028 1.00 13.42 H new ATOM 0 HA ASN A 21 10.696 -17.202 1.442 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.532 -16.823 -1.316 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.477 -18.236 -0.281 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.191 -16.181 -0.416 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.358 -16.562 -1.686 1.00 51.34 H new ATOM 293 N TYR A 22 12.648 -15.524 -0.063 1.00 12.41 N ATOM 294 CA TYR A 22 13.913 -15.398 -0.776 1.00 11.44 C ATOM 295 C TYR A 22 15.079 -15.272 0.200 1.00 73.44 C ATOM 296 O TYR A 22 14.899 -15.361 1.415 1.00 50.23 O ATOM 297 CB TYR A 22 13.879 -14.184 -1.706 1.00 14.02 C ATOM 298 CG TYR A 22 13.077 -14.409 -2.968 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.796 -13.887 -3.104 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.600 -15.145 -4.025 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.061 -14.092 -4.254 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.871 -15.354 -5.179 1.00 52.44 C ATOM 303 CZ TYR A 22 11.602 -14.825 -5.289 1.00 22.05 C ATOM 304 OH TYR A 22 10.872 -15.030 -6.437 1.00 65.51 O ATOM 0 H TYR A 22 12.443 -14.753 0.572 1.00 12.41 H new ATOM 0 HA TYR A 22 14.057 -16.300 -1.371 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.460 -13.335 -1.166 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.900 -13.916 -1.978 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.369 -13.311 -2.296 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.593 -15.560 -3.942 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.067 -13.680 -4.343 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.292 -15.928 -5.991 1.00 52.44 H new ATOM 0 HH TYR A 22 11.398 -15.565 -7.068 1.00 65.51 H new ATOM 314 N LYS A 23 16.274 -15.062 -0.340 1.00 21.22 N ATOM 315 CA LYS A 23 17.471 -14.921 0.481 1.00 43.42 C ATOM 316 C LYS A 23 18.490 -14.009 -0.195 1.00 72.43 C ATOM 317 O LYS A 23 18.639 -14.027 -1.418 1.00 20.52 O ATOM 318 CB LYS A 23 18.095 -16.292 0.748 1.00 11.31 C ATOM 319 CG LYS A 23 19.237 -16.255 1.750 1.00 33.23 C ATOM 320 CD LYS A 23 19.775 -17.648 2.033 1.00 41.41 C ATOM 321 CE LYS A 23 20.897 -18.017 1.075 1.00 31.43 C ATOM 322 NZ LYS A 23 21.907 -18.903 1.719 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.440 -14.986 -1.344 1.00 21.22 H new ATOM 0 HA LYS A 23 17.180 -14.470 1.430 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.323 -16.968 1.114 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.461 -16.705 -0.192 1.00 11.31 H new ATOM 0 HG2 LYS A 23 20.039 -15.625 1.366 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.893 -15.801 2.679 1.00 33.23 H new ATOM 0 HD2 LYS A 23 20.140 -17.697 3.059 1.00 41.41 H new ATOM 0 HD3 LYS A 23 18.968 -18.375 1.947 1.00 41.41 H new ATOM 0 HE2 LYS A 23 20.479 -18.518 0.202 1.00 31.43 H new ATOM 0 HE3 LYS A 23 21.384 -17.109 0.719 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 22.485 -19.361 0.986 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 22.520 -18.337 2.339 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 21.422 -19.630 2.282 1.00 23.23 H new ATOM 336 N CYS A 24 19.191 -13.215 0.607 1.00 63.23 N ATOM 337 CA CYS A 24 20.197 -12.296 0.087 1.00 2.45 C ATOM 338 C CYS A 24 21.599 -12.735 0.501 1.00 24.42 C ATOM 339 O CYS A 24 22.091 -12.356 1.563 1.00 51.04 O ATOM 340 CB CYS A 24 19.927 -10.876 0.585 1.00 55.41 C ATOM 341 SG CYS A 24 20.744 -9.576 -0.395 1.00 21.31 S ATOM 0 H CYS A 24 19.081 -13.189 1.621 1.00 63.23 H new ATOM 0 HA CYS A 24 20.137 -12.309 -1.001 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.852 -10.699 0.579 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.257 -10.797 1.621 1.00 55.41 H new ATOM 346 N SER A 25 22.236 -13.536 -0.346 1.00 31.33 N ATOM 347 CA SER A 25 23.580 -14.030 -0.068 1.00 72.03 C ATOM 348 C SER A 25 24.624 -12.955 -0.354 1.00 5.10 C ATOM 349 O SER A 25 24.601 -12.316 -1.406 1.00 73.33 O ATOM 350 CB SER A 25 23.872 -15.277 -0.906 1.00 0.41 C ATOM 351 OG SER A 25 24.231 -16.372 -0.083 1.00 20.10 O ATOM 0 H SER A 25 21.843 -13.857 -1.231 1.00 31.33 H new ATOM 0 HA SER A 25 23.633 -14.291 0.989 1.00 72.03 H new ATOM 0 HB2 SER A 25 22.994 -15.535 -1.497 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.678 -15.066 -1.608 1.00 0.41 H new ATOM 0 HG SER A 25 24.411 -17.156 -0.642 1.00 20.10 H new ATOM 357 N SER A 26 25.537 -12.760 0.591 1.00 23.20 N ATOM 358 CA SER A 26 26.588 -11.759 0.443 1.00 12.01 C ATOM 359 C SER A 26 27.582 -12.171 -0.639 1.00 50.22 C ATOM 360 O SER A 26 28.256 -11.328 -1.231 1.00 13.35 O ATOM 361 CB SER A 26 27.319 -11.558 1.773 1.00 21.41 C ATOM 362 OG SER A 26 27.895 -12.770 2.228 1.00 74.42 O ATOM 0 H SER A 26 25.571 -13.281 1.467 1.00 23.20 H new ATOM 0 HA SER A 26 26.123 -10.819 0.145 1.00 12.01 H new ATOM 0 HB2 SER A 26 28.097 -10.805 1.653 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.622 -11.180 2.521 1.00 21.41 H new ATOM 0 HG SER A 26 28.357 -12.614 3.078 1.00 74.42 H new ATOM 368 N LYS A 27 27.667 -13.472 -0.892 1.00 53.10 N ATOM 369 CA LYS A 27 28.576 -13.998 -1.902 1.00 72.13 C ATOM 370 C LYS A 27 28.385 -13.278 -3.233 1.00 61.11 C ATOM 371 O LYS A 27 29.307 -12.641 -3.744 1.00 23.34 O ATOM 372 CB LYS A 27 28.353 -15.500 -2.087 1.00 21.54 C ATOM 373 CG LYS A 27 29.540 -16.220 -2.704 1.00 55.42 C ATOM 374 CD LYS A 27 29.173 -17.629 -3.138 1.00 31.24 C ATOM 375 CE LYS A 27 28.308 -17.620 -4.390 1.00 22.55 C ATOM 376 NZ LYS A 27 28.117 -18.990 -4.942 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.116 -14.183 -0.410 1.00 53.10 H new ATOM 0 HA LYS A 27 29.597 -13.828 -1.559 1.00 72.13 H new ATOM 0 HB2 LYS A 27 28.131 -15.948 -1.118 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.478 -15.654 -2.718 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.902 -15.656 -3.564 1.00 55.42 H new ATOM 0 HG3 LYS A 27 30.357 -16.261 -1.983 1.00 55.42 H new ATOM 0 HD2 LYS A 27 30.082 -18.201 -3.326 1.00 31.24 H new ATOM 0 HD3 LYS A 27 28.641 -18.132 -2.331 1.00 31.24 H new ATOM 0 HE2 LYS A 27 27.337 -17.184 -4.157 1.00 22.55 H new ATOM 0 HE3 LYS A 27 28.770 -16.985 -5.146 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 27.522 -18.941 -5.794 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 29.042 -19.397 -5.188 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 27.653 -19.590 -4.230 1.00 0.24 H new ATOM 390 N ASP A 28 27.182 -13.381 -3.789 1.00 21.34 N ATOM 391 CA ASP A 28 26.870 -12.737 -5.060 1.00 70.10 C ATOM 392 C ASP A 28 26.208 -11.382 -4.833 1.00 12.41 C ATOM 393 O ASP A 28 26.131 -10.557 -5.745 1.00 75.54 O ATOM 394 CB ASP A 28 25.955 -13.632 -5.898 1.00 63.45 C ATOM 395 CG ASP A 28 26.720 -14.439 -6.927 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.712 -15.095 -6.549 1.00 44.12 O ATOM 397 OD2 ASP A 28 26.326 -14.416 -8.112 1.00 40.51 O1- ATOM 0 H ASP A 28 26.408 -13.904 -3.380 1.00 21.34 H new ATOM 0 HA ASP A 28 27.804 -12.579 -5.599 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.412 -14.310 -5.239 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.212 -13.015 -6.403 1.00 63.45 H new ATOM 402 N LEU A 29 25.730 -11.158 -3.615 1.00 23.51 N ATOM 403 CA LEU A 29 25.073 -9.903 -3.268 1.00 34.44 C ATOM 404 C LEU A 29 23.792 -9.718 -4.076 1.00 22.52 C ATOM 405 O LEU A 29 23.497 -8.620 -4.547 1.00 72.13 O ATOM 406 CB LEU A 29 26.018 -8.726 -3.512 1.00 24.32 C ATOM 407 CG LEU A 29 27.434 -8.875 -2.955 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.404 -7.987 -3.719 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.460 -8.544 -1.470 1.00 33.24 C ATOM 0 H LEU A 29 25.785 -11.830 -2.850 1.00 23.51 H new ATOM 0 HA LEU A 29 24.812 -9.938 -2.210 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.088 -8.559 -4.587 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.571 -7.831 -3.079 1.00 24.32 H new ATOM 0 HG LEU A 29 27.747 -9.912 -3.081 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.407 -8.106 -3.309 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.406 -8.272 -4.771 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.095 -6.946 -3.625 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.476 -8.655 -1.090 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.127 -7.517 -1.320 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.796 -9.222 -0.934 1.00 33.24 H new ATOM 421 N TRP A 30 23.034 -10.797 -4.229 1.00 11.11 N ATOM 422 CA TRP A 30 21.784 -10.753 -4.977 1.00 2.03 C ATOM 423 C TRP A 30 20.691 -11.539 -4.260 1.00 15.11 C ATOM 424 O TRP A 30 20.884 -12.006 -3.137 1.00 12.24 O ATOM 425 CB TRP A 30 21.988 -11.311 -6.387 1.00 73.34 C ATOM 426 CG TRP A 30 22.465 -12.732 -6.400 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.622 -13.553 -5.320 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.849 -13.497 -7.548 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.079 -14.784 -5.727 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.226 -14.775 -7.090 1.00 34.12 C ATOM 431 CE3 TRP A 30 22.908 -13.228 -8.917 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.657 -15.778 -7.953 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.335 -14.224 -9.774 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.705 -15.487 -9.291 1.00 3.11 C ATOM 0 H TRP A 30 23.263 -11.714 -3.845 1.00 11.11 H new ATOM 0 HA TRP A 30 21.470 -9.712 -5.048 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.048 -11.246 -6.935 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.710 -10.688 -6.916 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.417 -13.276 -4.296 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.277 -15.575 -5.115 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.625 -12.258 -9.299 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 23.943 -16.751 -7.581 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.385 -14.026 -10.835 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.034 -16.245 -9.987 1.00 3.11 H new ATOM 445 N CYS A 31 19.544 -11.684 -4.915 1.00 13.10 N ATOM 446 CA CYS A 31 18.422 -12.414 -4.341 1.00 53.23 C ATOM 447 C CYS A 31 18.364 -13.839 -4.882 1.00 60.33 C ATOM 448 O CYS A 31 18.565 -14.071 -6.074 1.00 73.22 O ATOM 449 CB CYS A 31 17.108 -11.690 -4.642 1.00 11.20 C ATOM 450 SG CYS A 31 17.159 -9.896 -4.329 1.00 42.54 S ATOM 0 H CYS A 31 19.368 -11.305 -5.845 1.00 13.10 H new ATOM 0 HA CYS A 31 18.566 -12.460 -3.262 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.844 -11.859 -5.686 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.316 -12.131 -4.037 1.00 11.20 H new ATOM 455 N LYS A 32 18.089 -14.791 -3.997 1.00 4.22 N ATOM 456 CA LYS A 32 18.004 -16.195 -4.384 1.00 23.14 C ATOM 457 C LYS A 32 16.756 -16.846 -3.798 1.00 33.41 C ATOM 458 O LYS A 32 16.306 -16.483 -2.711 1.00 61.31 O ATOM 459 CB LYS A 32 19.252 -16.950 -3.918 1.00 74.12 C ATOM 460 CG LYS A 32 20.533 -16.476 -4.582 1.00 1.31 C ATOM 461 CD LYS A 32 21.028 -17.474 -5.614 1.00 70.04 C ATOM 462 CE LYS A 32 21.539 -18.748 -4.958 1.00 65.31 C ATOM 463 NZ LYS A 32 21.809 -19.817 -5.959 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.921 -14.616 -3.006 1.00 4.22 H new ATOM 0 HA LYS A 32 17.942 -16.243 -5.471 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.350 -16.840 -2.838 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.120 -18.013 -4.120 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.361 -15.512 -5.060 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.302 -16.323 -3.824 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.219 -17.718 -6.303 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.825 -17.023 -6.205 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.452 -18.530 -4.404 1.00 65.31 H new ATOM 0 HE3 LYS A 32 20.805 -19.104 -4.235 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 22.155 -20.669 -5.473 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 20.932 -20.043 -6.471 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 22.528 -19.487 -6.634 1.00 5.14 H new ATOM 477 N TYR A 33 16.200 -17.808 -4.525 1.00 10.33 N ATOM 478 CA TYR A 33 15.002 -18.509 -4.079 1.00 32.45 C ATOM 479 C TYR A 33 15.349 -19.583 -3.052 1.00 51.00 C ATOM 480 O TYR A 33 16.249 -20.396 -3.265 1.00 43.42 O ATOM 481 CB TYR A 33 14.281 -19.142 -5.270 1.00 71.11 C ATOM 482 CG TYR A 33 15.054 -20.270 -5.916 1.00 54.30 C ATOM 483 CD1 TYR A 33 16.000 -20.015 -6.901 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.838 -21.590 -5.542 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.708 -21.042 -7.494 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.542 -22.624 -6.129 1.00 14.11 C ATOM 487 CZ TYR A 33 16.476 -22.345 -7.104 1.00 34.23 C ATOM 488 OH TYR A 33 17.178 -23.372 -7.692 1.00 3.31 O ATOM 0 H TYR A 33 16.560 -18.121 -5.427 1.00 10.33 H new ATOM 0 HA TYR A 33 14.341 -17.781 -3.608 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.313 -19.519 -4.940 1.00 71.11 H new ATOM 0 HB3 TYR A 33 14.086 -18.372 -6.017 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.185 -18.996 -7.208 1.00 20.23 H new ATOM 0 HD2 TYR A 33 14.107 -21.812 -4.779 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.439 -20.826 -8.259 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.362 -23.645 -5.826 1.00 14.11 H new ATOM 0 HH TYR A 33 16.896 -24.226 -7.303 1.00 3.31 H new ATOM 498 N LYS A 34 14.630 -19.579 -1.935 1.00 1.23 N ATOM 499 CA LYS A 34 14.858 -20.553 -0.873 1.00 21.24 C ATOM 500 C LYS A 34 13.536 -21.052 -0.300 1.00 3.31 C ATOM 501 O LYS A 34 12.607 -20.273 -0.088 1.00 45.23 O ATOM 502 CB LYS A 34 15.709 -19.935 0.239 1.00 54.43 C ATOM 503 CG LYS A 34 17.199 -20.172 0.067 1.00 51.52 C ATOM 504 CD LYS A 34 17.574 -21.612 0.373 1.00 41.51 C ATOM 505 CE LYS A 34 19.049 -21.873 0.106 1.00 24.22 C ATOM 506 NZ LYS A 34 19.908 -21.378 1.216 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.884 -18.912 -1.741 1.00 1.23 H new ATOM 0 HA LYS A 34 15.391 -21.402 -1.300 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.522 -18.862 0.274 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.393 -20.345 1.198 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.491 -19.928 -0.954 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.753 -19.503 0.726 1.00 51.52 H new ATOM 0 HD2 LYS A 34 17.347 -21.834 1.416 1.00 41.51 H new ATOM 0 HD3 LYS A 34 16.969 -22.284 -0.235 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.210 -22.943 -0.029 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.342 -21.387 -0.825 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.907 -21.434 0.933 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.664 -20.390 1.430 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.754 -21.964 2.062 1.00 11.31 H new