USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=6 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 9 CYS SG : rot -156:sc= -28.6! USER MOD Set 1.2: B 9 CYS SG : rot -99:sc= -17.7! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.012) USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= -0.0639 (180deg=-0.368) USER MOD Single : B 1 VAL N :NH3+ -164:sc= -0.0742 (180deg=-0.429) USER MOD Single : B 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 LYS NZ :NH3+ -140:sc= -0.531 (180deg=-4.4!) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N TRP A 5 6.511 3.770 -5.824 1.00 2.42 N ATOM 59 CA TRP A 5 6.490 4.002 -7.264 1.00 1.14 C ATOM 60 C TRP A 5 6.931 5.424 -7.593 1.00 22.13 C ATOM 61 O TRP A 5 6.120 6.350 -7.601 1.00 3.32 O ATOM 62 CB TRP A 5 5.089 3.748 -7.821 1.00 72.44 C ATOM 63 CG TRP A 5 4.452 2.502 -7.283 1.00 1.44 C ATOM 64 CD1 TRP A 5 3.132 2.321 -6.981 1.00 44.13 C ATOM 65 CD2 TRP A 5 5.108 1.266 -6.980 1.00 3.54 C ATOM 66 NE1 TRP A 5 2.929 1.047 -6.509 1.00 72.22 N ATOM 67 CE2 TRP A 5 4.125 0.380 -6.499 1.00 60.53 C ATOM 68 CE3 TRP A 5 6.430 0.822 -7.069 1.00 41.02 C ATOM 69 CZ2 TRP A 5 4.424 -0.923 -6.110 1.00 25.22 C ATOM 70 CZ3 TRP A 5 6.726 -0.471 -6.682 1.00 32.11 C ATOM 71 CH2 TRP A 5 5.727 -1.332 -6.208 1.00 12.21 C ATOM 0 HA TRP A 5 7.190 3.308 -7.729 1.00 1.14 H new ATOM 0 HB2 TRP A 5 4.453 4.602 -7.588 1.00 72.44 H new ATOM 0 HB3 TRP A 5 5.145 3.679 -8.907 1.00 72.44 H new ATOM 0 HD1 TRP A 5 2.362 3.069 -7.096 1.00 44.13 H new ATOM 0 HE1 TRP A 5 2.032 0.660 -6.214 1.00 72.22 H new ATOM 0 HE3 TRP A 5 7.207 1.478 -7.434 1.00 41.02 H new ATOM 0 HZ2 TRP A 5 3.655 -1.588 -5.744 1.00 25.22 H new ATOM 0 HZ3 TRP A 5 7.745 -0.824 -6.746 1.00 32.11 H new ATOM 0 HH2 TRP A 5 5.990 -2.337 -5.914 1.00 12.21 H new ATOM 82 N LYS A 6 8.221 5.591 -7.864 1.00 61.22 N ATOM 83 CA LYS A 6 8.771 6.900 -8.196 1.00 14.02 C ATOM 84 C LYS A 6 9.270 6.931 -9.637 1.00 12.52 C ATOM 85 O LYS A 6 8.505 6.703 -10.574 1.00 33.42 O ATOM 86 CB LYS A 6 9.913 7.253 -7.241 1.00 65.02 C ATOM 87 CG LYS A 6 10.935 6.141 -7.077 1.00 73.45 C ATOM 88 CD LYS A 6 11.057 5.705 -5.627 1.00 4.31 C ATOM 89 CE LYS A 6 12.255 6.354 -4.950 1.00 21.33 C ATOM 90 NZ LYS A 6 13.372 5.388 -4.755 1.00 10.11 N ATOM 0 H LYS A 6 8.906 4.835 -7.860 1.00 61.22 H new ATOM 0 HA LYS A 6 7.976 7.638 -8.090 1.00 14.02 H new ATOM 0 HB2 LYS A 6 10.417 8.148 -7.606 1.00 65.02 H new ATOM 0 HB3 LYS A 6 9.496 7.499 -6.264 1.00 65.02 H new ATOM 0 HG2 LYS A 6 10.647 5.288 -7.691 1.00 73.45 H new ATOM 0 HG3 LYS A 6 11.905 6.481 -7.438 1.00 73.45 H new ATOM 0 HD2 LYS A 6 10.146 5.968 -5.089 1.00 4.31 H new ATOM 0 HD3 LYS A 6 11.154 4.620 -5.579 1.00 4.31 H new ATOM 0 HE2 LYS A 6 12.602 7.194 -5.552 1.00 21.33 H new ATOM 0 HE3 LYS A 6 11.952 6.758 -3.984 1.00 21.33 H new ATOM 0 HZ1 LYS A 6 14.169 5.868 -4.291 1.00 10.11 H new ATOM 0 HZ2 LYS A 6 13.049 4.599 -4.159 1.00 10.11 H new ATOM 0 HZ3 LYS A 6 13.679 5.021 -5.678 1.00 10.11 H new ATOM 104 N ARG A 7 10.557 7.215 -9.806 1.00 62.23 N ATOM 105 CA ARG A 7 11.158 7.276 -11.133 1.00 72.53 C ATOM 106 C ARG A 7 11.624 5.894 -11.583 1.00 30.21 C ATOM 107 O ARG A 7 10.970 5.240 -12.396 1.00 44.10 O ATOM 108 CB ARG A 7 12.337 8.250 -11.139 1.00 1.05 C ATOM 109 CG ARG A 7 12.008 9.607 -10.539 1.00 41.40 C ATOM 110 CD ARG A 7 13.267 10.414 -10.262 1.00 41.25 C ATOM 111 NE ARG A 7 14.224 9.672 -9.447 1.00 5.23 N ATOM 112 CZ ARG A 7 15.497 10.025 -9.303 1.00 50.42 C ATOM 113 NH1 ARG A 7 15.962 11.104 -9.917 1.00 42.42 N ATOM 114 NH2 ARG A 7 16.307 9.299 -8.544 1.00 32.24 N ATOM 0 H ARG A 7 11.204 7.406 -9.041 1.00 62.23 H new ATOM 0 HA ARG A 7 10.400 7.630 -11.831 1.00 72.53 H new ATOM 0 HB2 ARG A 7 13.165 7.808 -10.585 1.00 1.05 H new ATOM 0 HB3 ARG A 7 12.678 8.389 -12.165 1.00 1.05 H new ATOM 0 HG2 ARG A 7 11.362 10.161 -11.221 1.00 41.40 H new ATOM 0 HG3 ARG A 7 11.451 9.471 -9.612 1.00 41.40 H new ATOM 0 HD2 ARG A 7 13.734 10.692 -11.207 1.00 41.25 H new ATOM 0 HD3 ARG A 7 12.999 11.340 -9.754 1.00 41.25 H new ATOM 0 HE ARG A 7 13.898 8.837 -8.961 1.00 5.23 H new ATOM 0 HH11 ARG A 7 15.342 11.665 -10.501 1.00 42.42 H new ATOM 0 HH12 ARG A 7 16.939 11.373 -9.805 1.00 42.42 H new ATOM 0 HH21 ARG A 7 15.953 8.468 -8.070 1.00 32.24 H new ATOM 0 HH22 ARG A 7 17.284 9.571 -8.435 1.00 32.24 H new ATOM 128 N LYS A 8 12.759 5.455 -11.049 1.00 14.14 N ATOM 129 CA LYS A 8 13.313 4.151 -11.393 1.00 3.40 C ATOM 130 C LYS A 8 12.385 3.029 -10.941 1.00 72.43 C ATOM 131 O LYS A 8 12.643 2.361 -9.940 1.00 21.34 O ATOM 132 CB LYS A 8 14.692 3.976 -10.753 1.00 63.31 C ATOM 133 CG LYS A 8 14.702 4.217 -9.254 1.00 3.44 C ATOM 134 CD LYS A 8 15.029 5.664 -8.924 1.00 55.52 C ATOM 135 CE LYS A 8 15.982 5.766 -7.744 1.00 2.03 C ATOM 136 NZ LYS A 8 17.366 6.107 -8.176 1.00 72.30 N ATOM 0 H LYS A 8 13.313 5.984 -10.376 1.00 14.14 H new ATOM 0 HA LYS A 8 13.413 4.101 -12.477 1.00 3.40 H new ATOM 0 HB2 LYS A 8 15.050 2.966 -10.952 1.00 63.31 H new ATOM 0 HB3 LYS A 8 15.393 4.662 -11.228 1.00 63.31 H new ATOM 0 HG2 LYS A 8 13.729 3.959 -8.837 1.00 3.44 H new ATOM 0 HG3 LYS A 8 15.435 3.561 -8.784 1.00 3.44 H new ATOM 0 HD2 LYS A 8 15.474 6.145 -9.795 1.00 55.52 H new ATOM 0 HD3 LYS A 8 14.109 6.203 -8.698 1.00 55.52 H new ATOM 0 HE2 LYS A 8 15.621 6.525 -7.050 1.00 2.03 H new ATOM 0 HE3 LYS A 8 15.993 4.820 -7.203 1.00 2.03 H new ATOM 0 HZ1 LYS A 8 17.966 6.250 -7.338 1.00 72.30 H new ATOM 0 HZ2 LYS A 8 17.752 5.330 -8.749 1.00 72.30 H new ATOM 0 HZ3 LYS A 8 17.348 6.979 -8.742 1.00 72.30 H new ATOM 150 N CYS A 9 11.304 2.825 -11.687 1.00 31.11 N ATOM 151 CA CYS A 9 10.337 1.782 -11.364 1.00 42.34 C ATOM 152 C CYS A 9 11.039 0.536 -10.833 1.00 33.23 C ATOM 153 O CYS A 9 11.584 -0.270 -11.587 1.00 42.55 O ATOM 154 CB CYS A 9 9.508 1.427 -12.600 1.00 21.50 C ATOM 155 SG CYS A 9 8.609 2.836 -13.323 1.00 15.11 S ATOM 0 H CYS A 9 11.076 3.368 -12.519 1.00 31.11 H new ATOM 0 HA CYS A 9 9.674 2.163 -10.587 1.00 42.34 H new ATOM 0 HB2 CYS A 9 10.168 1.004 -13.357 1.00 21.50 H new ATOM 0 HB3 CYS A 9 8.791 0.651 -12.332 1.00 21.50 H new ATOM 0 HG CYS A 9 7.583 2.399 -13.991 1.00 15.11 H new ATOM 160 N PRO A 10 11.025 0.371 -9.502 1.00 13.54 N ATOM 161 CA PRO A 10 11.654 -0.775 -8.839 1.00 11.32 C ATOM 162 C PRO A 10 10.910 -2.079 -9.106 1.00 3.11 C ATOM 163 O PRO A 10 11.495 -3.052 -9.583 1.00 30.52 O ATOM 164 CB PRO A 10 11.579 -0.411 -7.354 1.00 11.22 C ATOM 165 CG PRO A 10 10.421 0.521 -7.250 1.00 62.02 C ATOM 166 CD PRO A 10 10.393 1.292 -8.541 1.00 60.30 C ATOM 0 HA PRO A 10 12.668 -0.948 -9.199 1.00 11.32 H new ATOM 0 HB2 PRO A 10 11.431 -1.297 -6.736 1.00 11.22 H new ATOM 0 HB3 PRO A 10 12.500 0.063 -7.016 1.00 11.22 H new ATOM 0 HG2 PRO A 10 9.491 -0.027 -7.103 1.00 62.02 H new ATOM 0 HG3 PRO A 10 10.534 1.191 -6.398 1.00 62.02 H new ATOM 0 HD2 PRO A 10 9.375 1.544 -8.836 1.00 60.30 H new ATOM 0 HD3 PRO A 10 10.943 2.229 -8.461 1.00 60.30 H new ATOM 174 N LEU A 11 9.619 -2.092 -8.796 1.00 55.14 N ATOM 175 CA LEU A 11 8.794 -3.277 -9.004 1.00 30.33 C ATOM 176 C LEU A 11 7.888 -3.105 -10.218 1.00 54.54 C ATOM 177 O LEU A 11 7.979 -3.859 -11.187 1.00 22.22 O ATOM 178 CB LEU A 11 7.950 -3.560 -7.760 1.00 1.25 C ATOM 179 CG LEU A 11 8.724 -3.919 -6.491 1.00 4.12 C ATOM 180 CD1 LEU A 11 9.975 -4.713 -6.835 1.00 75.42 C ATOM 181 CD2 LEU A 11 9.086 -2.662 -5.713 1.00 44.12 C ATOM 0 H LEU A 11 9.120 -1.295 -8.400 1.00 55.14 H new ATOM 0 HA LEU A 11 9.457 -4.123 -9.186 1.00 30.33 H new ATOM 0 HB2 LEU A 11 7.339 -2.682 -7.553 1.00 1.25 H new ATOM 0 HB3 LEU A 11 7.266 -4.378 -7.988 1.00 1.25 H new ATOM 0 HG LEU A 11 8.085 -4.540 -5.863 1.00 4.12 H new ATOM 0 HD11 LEU A 11 10.513 -4.959 -5.919 1.00 75.42 H new ATOM 0 HD12 LEU A 11 9.693 -5.632 -7.349 1.00 75.42 H new ATOM 0 HD13 LEU A 11 10.617 -4.117 -7.484 1.00 75.42 H new ATOM 0 HD21 LEU A 11 9.636 -2.937 -4.813 1.00 44.12 H new ATOM 0 HD22 LEU A 11 9.706 -2.015 -6.334 1.00 44.12 H new ATOM 0 HD23 LEU A 11 8.175 -2.132 -5.434 1.00 44.12 H new ATOM 193 N PHE A 12 7.014 -2.105 -10.161 1.00 1.31 N ATOM 194 CA PHE A 12 6.092 -1.832 -11.257 1.00 14.53 C ATOM 195 C PHE A 12 6.842 -1.328 -12.486 1.00 53.14 C ATOM 196 O PHE A 12 6.782 -0.146 -12.823 1.00 34.11 O ATOM 197 CB PHE A 12 5.045 -0.801 -10.826 1.00 65.31 C ATOM 198 CG PHE A 12 5.550 0.613 -10.854 1.00 41.11 C ATOM 199 CD1 PHE A 12 6.701 0.965 -10.168 1.00 45.54 C ATOM 200 CD2 PHE A 12 4.874 1.590 -11.566 1.00 54.15 C ATOM 201 CE1 PHE A 12 7.167 2.266 -10.192 1.00 4.41 C ATOM 202 CE2 PHE A 12 5.335 2.893 -11.594 1.00 61.30 C ATOM 203 CZ PHE A 12 6.484 3.231 -10.907 1.00 22.14 C ATOM 0 H PHE A 12 6.925 -1.471 -9.367 1.00 1.31 H new ATOM 0 HA PHE A 12 5.590 -2.764 -11.517 1.00 14.53 H new ATOM 0 HB2 PHE A 12 4.177 -0.881 -11.480 1.00 65.31 H new ATOM 0 HB3 PHE A 12 4.707 -1.038 -9.817 1.00 65.31 H new ATOM 0 HD1 PHE A 12 7.240 0.215 -9.608 1.00 45.54 H new ATOM 0 HD2 PHE A 12 3.975 1.331 -12.106 1.00 54.15 H new ATOM 0 HE1 PHE A 12 8.065 2.528 -9.652 1.00 4.41 H new ATOM 0 HE2 PHE A 12 4.797 3.645 -12.152 1.00 61.30 H new ATOM 0 HZ PHE A 12 6.848 4.248 -10.928 1.00 22.14 H new ATOM 213 N GLY A 13 7.549 -2.235 -13.153 1.00 44.23 N ATOM 214 CA GLY A 13 8.302 -1.864 -14.337 1.00 60.35 C ATOM 215 C GLY A 13 7.957 -2.725 -15.537 1.00 15.43 C ATOM 216 O GLY A 13 6.873 -2.600 -16.109 1.00 23.25 O ATOM 0 H GLY A 13 7.614 -3.220 -12.895 1.00 44.23 H new ATOM 0 HA2 GLY A 13 8.106 -0.819 -14.575 1.00 60.35 H new ATOM 0 HA3 GLY A 13 9.368 -1.949 -14.127 1.00 60.35 H new ATOM 220 N LYS A 14 8.880 -3.599 -15.921 1.00 32.41 N ATOM 221 CA LYS A 14 8.669 -4.484 -17.060 1.00 60.34 C ATOM 222 C LYS A 14 7.295 -5.144 -16.990 1.00 44.13 C ATOM 223 O LYS A 14 6.748 -5.569 -18.006 1.00 73.15 O ATOM 224 CB LYS A 14 9.760 -5.557 -17.108 1.00 54.22 C ATOM 225 CG LYS A 14 11.166 -4.990 -17.203 1.00 72.53 C ATOM 226 CD LYS A 14 11.325 -4.094 -18.419 1.00 54.55 C ATOM 227 CE LYS A 14 12.767 -4.058 -18.901 1.00 51.31 C ATOM 228 NZ LYS A 14 13.196 -5.367 -19.465 1.00 71.35 N ATOM 0 H LYS A 14 9.782 -3.714 -15.460 1.00 32.41 H new ATOM 0 HA LYS A 14 8.718 -3.883 -17.968 1.00 60.34 H new ATOM 0 HB2 LYS A 14 9.687 -6.178 -16.215 1.00 54.22 H new ATOM 0 HB3 LYS A 14 9.581 -6.208 -17.964 1.00 54.22 H new ATOM 0 HG2 LYS A 14 11.392 -4.423 -16.300 1.00 72.53 H new ATOM 0 HG3 LYS A 14 11.886 -5.807 -17.255 1.00 72.53 H new ATOM 0 HD2 LYS A 14 10.681 -4.452 -19.222 1.00 54.55 H new ATOM 0 HD3 LYS A 14 10.997 -3.084 -18.173 1.00 54.55 H new ATOM 0 HE2 LYS A 14 12.877 -3.282 -19.659 1.00 51.31 H new ATOM 0 HE3 LYS A 14 13.421 -3.788 -18.071 1.00 51.31 H new ATOM 0 HZ1 LYS A 14 13.984 -5.218 -20.127 1.00 71.35 H new ATOM 0 HZ2 LYS A 14 13.505 -5.993 -18.694 1.00 71.35 H new ATOM 0 HZ3 LYS A 14 12.399 -5.806 -19.968 1.00 71.35 H new ATOM 242 N GLY A 15 6.743 -5.224 -15.783 1.00 62.23 N ATOM 243 CA GLY A 15 5.438 -5.832 -15.604 1.00 14.11 C ATOM 244 C GLY A 15 4.481 -5.494 -16.730 1.00 10.30 C ATOM 245 O GLY A 15 3.648 -6.314 -17.114 1.00 1.32 O ATOM 0 H GLY A 15 7.176 -4.879 -14.927 1.00 62.23 H new ATOM 0 HA2 GLY A 15 5.551 -6.914 -15.540 1.00 14.11 H new ATOM 0 HA3 GLY A 15 5.012 -5.499 -14.657 1.00 14.11 H new ATOM 249 N GLY A 16 4.599 -4.280 -17.260 1.00 71.15 N ATOM 250 CA GLY A 16 3.730 -3.856 -18.343 1.00 1.13 C ATOM 251 C GLY A 16 3.935 -4.671 -19.604 1.00 70.01 C ATOM 252 O GLY A 16 5.064 -5.011 -19.955 1.00 71.51 O ATOM 0 H GLY A 16 5.280 -3.583 -16.959 1.00 71.15 H new ATOM 0 HA2 GLY A 16 2.691 -3.940 -18.025 1.00 1.13 H new ATOM 0 HA3 GLY A 16 3.913 -2.804 -18.561 1.00 1.13 H new ATOM 257 N VAL B 1 10.931 -3.960 -27.978 1.00 21.22 N ATOM 258 CA VAL B 1 10.608 -2.967 -26.960 1.00 63.40 C ATOM 259 C VAL B 1 9.585 -1.963 -27.477 1.00 50.34 C ATOM 260 O VAL B 1 9.576 -1.624 -28.660 1.00 72.04 O ATOM 261 CB VAL B 1 11.866 -2.209 -26.496 1.00 64.53 C ATOM 262 CG1 VAL B 1 11.505 -1.162 -25.455 1.00 1.44 C ATOM 263 CG2 VAL B 1 12.902 -3.181 -25.950 1.00 41.24 C ATOM 0 H1 VAL B 1 11.405 -4.772 -27.533 1.00 21.22 H new ATOM 0 H2 VAL B 1 10.056 -4.281 -28.440 1.00 21.22 H new ATOM 0 H3 VAL B 1 11.562 -3.537 -28.688 1.00 21.22 H new ATOM 0 HA VAL B 1 10.186 -3.508 -26.113 1.00 63.40 H new ATOM 0 HB VAL B 1 12.299 -1.697 -27.356 1.00 64.53 H new ATOM 0 HG11 VAL B 1 12.406 -0.637 -25.139 1.00 1.44 H new ATOM 0 HG12 VAL B 1 10.801 -0.449 -25.885 1.00 1.44 H new ATOM 0 HG13 VAL B 1 11.048 -1.648 -24.593 1.00 1.44 H new ATOM 0 HG21 VAL B 1 13.784 -2.629 -25.627 1.00 41.24 H new ATOM 0 HG22 VAL B 1 12.482 -3.722 -25.102 1.00 41.24 H new ATOM 0 HG23 VAL B 1 13.183 -3.889 -26.729 1.00 41.24 H new ATOM 273 N ALA B 2 8.724 -1.489 -26.582 1.00 61.25 N ATOM 274 CA ALA B 2 7.698 -0.521 -26.948 1.00 13.12 C ATOM 275 C ALA B 2 8.301 0.862 -27.170 1.00 65.31 C ATOM 276 O ALA B 2 8.337 1.360 -28.295 1.00 64.03 O ATOM 277 CB ALA B 2 6.621 -0.462 -25.874 1.00 63.30 C ATOM 0 H ALA B 2 8.717 -1.760 -25.599 1.00 61.25 H new ATOM 0 HA ALA B 2 7.245 -0.846 -27.885 1.00 13.12 H new ATOM 0 HB1 ALA B 2 5.861 0.265 -26.160 1.00 63.30 H new ATOM 0 HB2 ALA B 2 6.161 -1.444 -25.766 1.00 63.30 H new ATOM 0 HB3 ALA B 2 7.069 -0.164 -24.926 1.00 63.30 H new ATOM 283 N ARG B 3 8.774 1.476 -26.091 1.00 10.52 N ATOM 284 CA ARG B 3 9.374 2.803 -26.168 1.00 65.34 C ATOM 285 C ARG B 3 10.823 2.773 -25.689 1.00 34.24 C ATOM 286 O ARG B 3 11.649 2.034 -26.223 1.00 2.53 O ATOM 287 CB ARG B 3 8.570 3.800 -25.333 1.00 33.01 C ATOM 288 CG ARG B 3 7.112 3.906 -25.749 1.00 53.30 C ATOM 289 CD ARG B 3 6.274 4.584 -24.676 1.00 1.11 C ATOM 290 NE ARG B 3 4.982 5.031 -25.191 1.00 24.44 N ATOM 291 CZ ARG B 3 3.938 5.305 -24.417 1.00 20.01 C ATOM 292 NH1 ARG B 3 4.033 5.180 -23.100 1.00 60.54 N ATOM 293 NH2 ARG B 3 2.796 5.706 -24.960 1.00 13.32 N ATOM 0 H ARG B 3 8.754 1.076 -25.153 1.00 10.52 H new ATOM 0 HA ARG B 3 9.360 3.120 -27.211 1.00 65.34 H new ATOM 0 HB2 ARG B 3 8.620 3.506 -24.285 1.00 33.01 H new ATOM 0 HB3 ARG B 3 9.034 4.783 -25.411 1.00 33.01 H new ATOM 0 HG2 ARG B 3 7.038 4.469 -26.680 1.00 53.30 H new ATOM 0 HG3 ARG B 3 6.716 2.910 -25.946 1.00 53.30 H new ATOM 0 HD2 ARG B 3 6.115 3.892 -23.849 1.00 1.11 H new ATOM 0 HD3 ARG B 3 6.820 5.438 -24.276 1.00 1.11 H new ATOM 0 HE ARG B 3 4.876 5.139 -26.200 1.00 24.44 H new ATOM 0 HH11 ARG B 3 4.910 4.873 -22.679 1.00 60.54 H new ATOM 0 HH12 ARG B 3 3.229 5.391 -22.508 1.00 60.54 H new ATOM 0 HH21 ARG B 3 2.719 5.804 -25.972 1.00 13.32 H new ATOM 0 HH22 ARG B 3 1.995 5.916 -24.365 1.00 13.32 H new ATOM 307 N GLY B 4 11.123 3.582 -24.677 1.00 35.22 N ATOM 308 CA GLY B 4 12.471 3.633 -24.143 1.00 12.14 C ATOM 309 C GLY B 4 12.501 3.514 -22.632 1.00 12.02 C ATOM 310 O GLY B 4 12.587 4.518 -21.925 1.00 53.41 O ATOM 0 H GLY B 4 10.456 4.203 -24.218 1.00 35.22 H new ATOM 0 HA2 GLY B 4 13.062 2.828 -24.580 1.00 12.14 H new ATOM 0 HA3 GLY B 4 12.941 4.571 -24.440 1.00 12.14 H new ATOM 314 N TRP B 5 12.428 2.284 -22.136 1.00 2.45 N ATOM 315 CA TRP B 5 12.446 2.038 -20.698 1.00 14.30 C ATOM 316 C TRP B 5 13.642 2.720 -20.043 1.00 51.25 C ATOM 317 O TRP B 5 14.760 2.206 -20.081 1.00 32.44 O ATOM 318 CB TRP B 5 12.483 0.535 -20.418 1.00 4.14 C ATOM 319 CG TRP B 5 11.576 -0.258 -21.309 1.00 23.33 C ATOM 320 CD1 TRP B 5 11.823 -1.492 -21.841 1.00 5.43 C ATOM 321 CD2 TRP B 5 10.278 0.128 -21.773 1.00 2.21 C ATOM 322 NE1 TRP B 5 10.757 -1.895 -22.608 1.00 21.03 N ATOM 323 CE2 TRP B 5 9.796 -0.920 -22.582 1.00 11.55 C ATOM 324 CE3 TRP B 5 9.476 1.256 -21.582 1.00 54.25 C ATOM 325 CZ2 TRP B 5 8.549 -0.870 -23.198 1.00 53.33 C ATOM 326 CZ3 TRP B 5 8.238 1.304 -22.196 1.00 1.24 C ATOM 327 CH2 TRP B 5 7.784 0.247 -22.995 1.00 31.32 C ATOM 0 H TRP B 5 12.356 1.442 -22.707 1.00 2.45 H new ATOM 0 HA TRP B 5 11.535 2.458 -20.271 1.00 14.30 H new ATOM 0 HB2 TRP B 5 13.505 0.175 -20.539 1.00 4.14 H new ATOM 0 HB3 TRP B 5 12.204 0.359 -19.379 1.00 4.14 H new ATOM 0 HD1 TRP B 5 12.724 -2.066 -21.682 1.00 5.43 H new ATOM 0 HE1 TRP B 5 10.692 -2.778 -23.115 1.00 21.03 H new ATOM 0 HE3 TRP B 5 9.817 2.075 -20.966 1.00 54.25 H new ATOM 0 HZ2 TRP B 5 8.197 -1.684 -23.815 1.00 53.33 H new ATOM 0 HZ3 TRP B 5 7.610 2.172 -22.057 1.00 1.24 H new ATOM 0 HH2 TRP B 5 6.812 0.314 -23.460 1.00 31.32 H new ATOM 338 N LYS B 6 13.401 3.881 -19.444 1.00 13.11 N ATOM 339 CA LYS B 6 14.458 4.634 -18.779 1.00 70.32 C ATOM 340 C LYS B 6 14.139 4.831 -17.301 1.00 34.53 C ATOM 341 O LYS B 6 14.033 3.864 -16.545 1.00 4.51 O ATOM 342 CB LYS B 6 14.648 5.993 -19.456 1.00 73.02 C ATOM 343 CG LYS B 6 15.076 5.894 -20.910 1.00 74.12 C ATOM 344 CD LYS B 6 14.304 6.867 -21.786 1.00 64.00 C ATOM 345 CE LYS B 6 14.846 8.282 -21.657 1.00 51.51 C ATOM 346 NZ LYS B 6 14.417 9.146 -22.792 1.00 62.11 N ATOM 0 H LYS B 6 12.482 4.322 -19.405 1.00 13.11 H new ATOM 0 HA LYS B 6 15.382 4.062 -18.860 1.00 70.32 H new ATOM 0 HB2 LYS B 6 13.714 6.552 -19.398 1.00 73.02 H new ATOM 0 HB3 LYS B 6 15.395 6.563 -18.904 1.00 73.02 H new ATOM 0 HG2 LYS B 6 16.144 6.099 -20.991 1.00 74.12 H new ATOM 0 HG3 LYS B 6 14.918 4.877 -21.268 1.00 74.12 H new ATOM 0 HD2 LYS B 6 14.363 6.547 -22.826 1.00 64.00 H new ATOM 0 HD3 LYS B 6 13.250 6.853 -21.507 1.00 64.00 H new ATOM 0 HE2 LYS B 6 14.503 8.718 -20.719 1.00 51.51 H new ATOM 0 HE3 LYS B 6 15.935 8.251 -21.615 1.00 51.51 H new ATOM 0 HZ1 LYS B 6 14.807 10.102 -22.667 1.00 62.11 H new ATOM 0 HZ2 LYS B 6 14.766 8.744 -23.685 1.00 62.11 H new ATOM 0 HZ3 LYS B 6 13.379 9.196 -22.817 1.00 62.11 H new ATOM 360 N ARG B 7 13.984 6.087 -16.895 1.00 62.24 N ATOM 361 CA ARG B 7 13.676 6.409 -15.507 1.00 44.54 C ATOM 362 C ARG B 7 12.174 6.334 -15.252 1.00 20.52 C ATOM 363 O ARG B 7 11.661 5.310 -14.798 1.00 42.30 O ATOM 364 CB ARG B 7 14.194 7.806 -15.159 1.00 52.44 C ATOM 365 CG ARG B 7 14.305 8.731 -16.360 1.00 52.44 C ATOM 366 CD ARG B 7 14.319 10.192 -15.939 1.00 3.41 C ATOM 367 NE ARG B 7 15.664 10.651 -15.600 1.00 51.03 N ATOM 368 CZ ARG B 7 15.938 11.885 -15.191 1.00 23.52 C ATOM 369 NH1 ARG B 7 14.966 12.778 -15.069 1.00 62.13 N ATOM 370 NH2 ARG B 7 17.187 12.226 -14.901 1.00 44.34 N ATOM 0 H ARG B 7 14.067 6.898 -17.508 1.00 62.24 H new ATOM 0 HA ARG B 7 14.172 5.676 -14.871 1.00 44.54 H new ATOM 0 HB2 ARG B 7 13.529 8.258 -14.423 1.00 52.44 H new ATOM 0 HB3 ARG B 7 15.174 7.715 -14.690 1.00 52.44 H new ATOM 0 HG2 ARG B 7 15.216 8.502 -16.914 1.00 52.44 H new ATOM 0 HG3 ARG B 7 13.468 8.554 -17.035 1.00 52.44 H new ATOM 0 HD2 ARG B 7 13.919 10.806 -16.746 1.00 3.41 H new ATOM 0 HD3 ARG B 7 13.662 10.328 -15.080 1.00 3.41 H new ATOM 0 HE ARG B 7 16.435 9.988 -15.682 1.00 51.03 H new ATOM 0 HH11 ARG B 7 14.004 12.519 -15.289 1.00 62.13 H new ATOM 0 HH12 ARG B 7 15.180 13.725 -14.755 1.00 62.13 H new ATOM 0 HH21 ARG B 7 17.937 11.541 -14.992 1.00 44.34 H new ATOM 0 HH22 ARG B 7 17.397 13.173 -14.587 1.00 44.34 H new ATOM 384 N LYS B 8 11.473 7.424 -15.546 1.00 23.52 N ATOM 385 CA LYS B 8 10.030 7.482 -15.349 1.00 73.22 C ATOM 386 C LYS B 8 9.316 6.492 -16.264 1.00 73.11 C ATOM 387 O LYS B 8 8.760 6.873 -17.295 1.00 12.04 O ATOM 388 CB LYS B 8 9.515 8.899 -15.613 1.00 22.32 C ATOM 389 CG LYS B 8 9.603 9.813 -14.403 1.00 32.43 C ATOM 390 CD LYS B 8 11.005 10.371 -14.226 1.00 31.22 C ATOM 391 CE LYS B 8 11.175 11.693 -14.959 1.00 21.34 C ATOM 392 NZ LYS B 8 11.439 11.492 -16.410 1.00 44.23 N ATOM 0 H LYS B 8 11.882 8.280 -15.922 1.00 23.52 H new ATOM 0 HA LYS B 8 9.818 7.212 -14.314 1.00 73.22 H new ATOM 0 HB2 LYS B 8 10.086 9.338 -16.431 1.00 22.32 H new ATOM 0 HB3 LYS B 8 8.477 8.844 -15.942 1.00 22.32 H new ATOM 0 HG2 LYS B 8 8.895 10.634 -14.514 1.00 32.43 H new ATOM 0 HG3 LYS B 8 9.314 9.262 -13.508 1.00 32.43 H new ATOM 0 HD2 LYS B 8 11.210 10.513 -13.165 1.00 31.22 H new ATOM 0 HD3 LYS B 8 11.734 9.651 -14.598 1.00 31.22 H new ATOM 0 HE2 LYS B 8 10.276 12.296 -14.834 1.00 21.34 H new ATOM 0 HE3 LYS B 8 11.998 12.252 -14.514 1.00 21.34 H new ATOM 0 HZ1 LYS B 8 12.157 12.173 -16.730 1.00 44.23 H new ATOM 0 HZ2 LYS B 8 11.785 10.524 -16.569 1.00 44.23 H new ATOM 0 HZ3 LYS B 8 10.560 11.638 -16.946 1.00 44.23 H new ATOM 406 N CYS B 9 9.333 5.220 -15.880 1.00 63.24 N ATOM 407 CA CYS B 9 8.687 4.175 -16.665 1.00 71.10 C ATOM 408 C CYS B 9 7.356 4.664 -17.230 1.00 65.45 C ATOM 409 O CYS B 9 6.341 4.720 -16.536 1.00 24.11 O ATOM 410 CB CYS B 9 8.462 2.929 -15.806 1.00 73.23 C ATOM 411 SG CYS B 9 8.015 3.288 -14.077 1.00 55.23 S ATOM 0 H CYS B 9 9.787 4.888 -15.029 1.00 63.24 H new ATOM 0 HA CYS B 9 9.344 3.921 -17.497 1.00 71.10 H new ATOM 0 HB2 CYS B 9 7.672 2.328 -16.257 1.00 73.23 H new ATOM 0 HB3 CYS B 9 9.369 2.324 -15.817 1.00 73.23 H new ATOM 0 HG CYS B 9 9.070 3.182 -13.325 1.00 55.23 H new ATOM 416 N PRO B 10 7.360 5.026 -18.522 1.00 32.40 N ATOM 417 CA PRO B 10 6.162 5.515 -19.210 1.00 54.10 C ATOM 418 C PRO B 10 5.124 4.417 -19.419 1.00 40.41 C ATOM 419 O PRO B 10 3.955 4.578 -19.065 1.00 23.01 O ATOM 420 CB PRO B 10 6.701 6.005 -20.556 1.00 73.34 C ATOM 421 CG PRO B 10 7.946 5.217 -20.775 1.00 2.13 C ATOM 422 CD PRO B 10 8.534 4.984 -19.410 1.00 54.52 C ATOM 0 HA PRO B 10 5.648 6.285 -18.635 1.00 54.10 H new ATOM 0 HB2 PRO B 10 5.980 5.837 -21.356 1.00 73.34 H new ATOM 0 HB3 PRO B 10 6.908 7.075 -20.534 1.00 73.34 H new ATOM 0 HG2 PRO B 10 7.727 4.272 -21.272 1.00 2.13 H new ATOM 0 HG3 PRO B 10 8.644 5.759 -21.413 1.00 2.13 H new ATOM 0 HD2 PRO B 10 9.048 4.024 -19.352 1.00 54.52 H new ATOM 0 HD3 PRO B 10 9.263 5.752 -19.150 1.00 54.52 H new ATOM 430 N LEU B 11 5.558 3.302 -19.996 1.00 12.03 N ATOM 431 CA LEU B 11 4.666 2.176 -20.252 1.00 10.25 C ATOM 432 C LEU B 11 4.842 1.091 -19.195 1.00 25.43 C ATOM 433 O LEU B 11 3.947 0.846 -18.386 1.00 24.34 O ATOM 434 CB LEU B 11 4.929 1.597 -21.643 1.00 4.43 C ATOM 435 CG LEU B 11 3.804 0.754 -22.243 1.00 21.22 C ATOM 436 CD1 LEU B 11 3.661 -0.559 -21.489 1.00 62.32 C ATOM 437 CD2 LEU B 11 2.493 1.525 -22.227 1.00 54.40 C ATOM 0 H LEU B 11 6.522 3.153 -20.295 1.00 12.03 H new ATOM 0 HA LEU B 11 3.640 2.540 -20.205 1.00 10.25 H new ATOM 0 HB2 LEU B 11 5.141 2.422 -22.324 1.00 4.43 H new ATOM 0 HB3 LEU B 11 5.829 0.984 -21.595 1.00 4.43 H new ATOM 0 HG LEU B 11 4.058 0.529 -23.279 1.00 21.22 H new ATOM 0 HD11 LEU B 11 2.855 -1.146 -21.930 1.00 62.32 H new ATOM 0 HD12 LEU B 11 4.594 -1.118 -21.552 1.00 62.32 H new ATOM 0 HD13 LEU B 11 3.431 -0.355 -20.443 1.00 62.32 H new ATOM 0 HD21 LEU B 11 1.704 0.909 -22.658 1.00 54.40 H new ATOM 0 HD22 LEU B 11 2.234 1.781 -21.200 1.00 54.40 H new ATOM 0 HD23 LEU B 11 2.601 2.438 -22.812 1.00 54.40 H new ATOM 449 N PHE B 12 6.003 0.444 -19.206 1.00 64.14 N ATOM 450 CA PHE B 12 6.298 -0.615 -18.248 1.00 63.01 C ATOM 451 C PHE B 12 6.294 -0.074 -16.821 1.00 44.14 C ATOM 452 O PHE B 12 7.348 0.166 -16.234 1.00 23.43 O ATOM 453 CB PHE B 12 7.654 -1.252 -18.561 1.00 1.55 C ATOM 454 CG PHE B 12 8.824 -0.403 -18.150 1.00 35.12 C ATOM 455 CD1 PHE B 12 8.961 0.889 -18.630 1.00 45.11 C ATOM 456 CD2 PHE B 12 9.785 -0.898 -17.284 1.00 22.22 C ATOM 457 CE1 PHE B 12 10.036 1.673 -18.254 1.00 22.31 C ATOM 458 CE2 PHE B 12 10.862 -0.119 -16.904 1.00 33.23 C ATOM 459 CZ PHE B 12 10.988 1.167 -17.390 1.00 41.33 C ATOM 0 H PHE B 12 6.755 0.635 -19.868 1.00 64.14 H new ATOM 0 HA PHE B 12 5.520 -1.374 -18.332 1.00 63.01 H new ATOM 0 HB2 PHE B 12 7.719 -2.216 -18.056 1.00 1.55 H new ATOM 0 HB3 PHE B 12 7.716 -1.448 -19.631 1.00 1.55 H new ATOM 0 HD1 PHE B 12 8.219 1.289 -19.306 1.00 45.11 H new ATOM 0 HD2 PHE B 12 9.692 -1.904 -16.901 1.00 22.22 H new ATOM 0 HE1 PHE B 12 10.131 2.679 -18.635 1.00 22.31 H new ATOM 0 HE2 PHE B 12 11.604 -0.516 -16.227 1.00 33.23 H new ATOM 0 HZ PHE B 12 11.829 1.777 -17.095 1.00 41.33 H new ATOM 469 N GLY B 13 5.099 0.117 -16.270 1.00 64.12 N ATOM 470 CA GLY B 13 4.980 0.629 -14.918 1.00 34.14 C ATOM 471 C GLY B 13 4.092 -0.238 -14.046 1.00 42.42 C ATOM 472 O GLY B 13 4.477 -1.341 -13.658 1.00 53.02 O ATOM 0 H GLY B 13 4.212 -0.074 -16.736 1.00 64.12 H new ATOM 0 HA2 GLY B 13 5.971 0.696 -14.469 1.00 34.14 H new ATOM 0 HA3 GLY B 13 4.576 1.641 -14.950 1.00 34.14 H new ATOM 476 N LYS B 14 2.901 0.263 -13.735 1.00 61.55 N ATOM 477 CA LYS B 14 1.955 -0.472 -12.904 1.00 25.33 C ATOM 478 C LYS B 14 1.816 -1.914 -13.382 1.00 23.01 C ATOM 479 O LYS B 14 1.427 -2.797 -12.618 1.00 51.44 O ATOM 480 CB LYS B 14 0.589 0.216 -12.920 1.00 34.22 C ATOM 481 CG LYS B 14 0.549 1.509 -12.124 1.00 21.21 C ATOM 482 CD LYS B 14 -0.017 2.653 -12.947 1.00 54.42 C ATOM 483 CE LYS B 14 0.578 3.989 -12.529 1.00 30.02 C ATOM 484 NZ LYS B 14 0.003 4.474 -11.244 1.00 0.33 N ATOM 0 H LYS B 14 2.568 1.176 -14.046 1.00 61.55 H new ATOM 0 HA LYS B 14 2.338 -0.482 -11.884 1.00 25.33 H new ATOM 0 HB2 LYS B 14 0.310 0.426 -13.952 1.00 34.22 H new ATOM 0 HB3 LYS B 14 -0.158 -0.470 -12.521 1.00 34.22 H new ATOM 0 HG2 LYS B 14 -0.058 1.368 -11.230 1.00 21.21 H new ATOM 0 HG3 LYS B 14 1.555 1.763 -11.790 1.00 21.21 H new ATOM 0 HD2 LYS B 14 0.186 2.478 -14.003 1.00 54.42 H new ATOM 0 HD3 LYS B 14 -1.100 2.684 -12.832 1.00 54.42 H new ATOM 0 HE2 LYS B 14 1.659 3.890 -12.429 1.00 30.02 H new ATOM 0 HE3 LYS B 14 0.397 4.728 -13.310 1.00 30.02 H new ATOM 0 HZ1 LYS B 14 0.434 5.387 -10.993 1.00 0.33 H new ATOM 0 HZ2 LYS B 14 -1.025 4.593 -11.347 1.00 0.33 H new ATOM 0 HZ3 LYS B 14 0.198 3.781 -10.493 1.00 0.33 H new ATOM 498 N GLY B 15 2.139 -2.146 -14.651 1.00 11.11 N ATOM 499 CA GLY B 15 2.044 -3.483 -15.208 1.00 2.40 C ATOM 500 C GLY B 15 2.493 -4.551 -14.231 1.00 33.12 C ATOM 501 O GLY B 15 1.966 -5.663 -14.231 1.00 1.10 O ATOM 0 H GLY B 15 2.465 -1.432 -15.303 1.00 11.11 H new ATOM 0 HA2 GLY B 15 1.013 -3.677 -15.505 1.00 2.40 H new ATOM 0 HA3 GLY B 15 2.653 -3.541 -16.110 1.00 2.40 H new ATOM 505 N GLY B 16 3.471 -4.214 -13.395 1.00 72.13 N ATOM 506 CA GLY B 16 3.975 -5.165 -12.422 1.00 11.35 C ATOM 507 C GLY B 16 2.945 -5.514 -11.366 1.00 20.43 C ATOM 508 O GLY B 16 3.269 -6.138 -10.356 1.00 24.45 O ATOM 0 H GLY B 16 3.923 -3.300 -13.375 1.00 72.13 H new ATOM 0 HA2 GLY B 16 4.287 -6.074 -12.935 1.00 11.35 H new ATOM 0 HA3 GLY B 16 4.860 -4.752 -11.939 1.00 11.35 H new