USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 215 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 1 GLY N :NH3+ -131:sc= 0.0111 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 175:sc= 0 (180deg=-0.0404) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0293 X(o=-0.029,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot -126:sc= 1.15 USER MOD Single : A 19 GLN : amide:sc= 0.603 K(o=0.6,f=-0.64) USER MOD Single : A 21 TYR OH : rot 130:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -168:sc= 0.85 (180deg=0.412) USER MOD Single : A 25 ASN : amide:sc= 0.308 K(o=0.31,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 33.532 13.468 35.992 1.00 0.00 N ATOM 2 CA GLY A 1 32.134 13.412 36.452 1.00 0.00 C ATOM 3 C GLY A 1 31.214 14.130 35.487 1.00 0.00 C ATOM 4 O GLY A 1 31.391 14.024 34.274 1.00 0.00 O ATOM 0 H1 GLY A 1 33.947 12.515 36.025 1.00 0.00 H new ATOM 0 H2 GLY A 1 33.562 13.825 35.016 1.00 0.00 H new ATOM 0 H3 GLY A 1 34.076 14.104 36.610 1.00 0.00 H new ATOM 0 HA2 GLY A 1 31.822 12.372 36.552 1.00 0.00 H new ATOM 0 HA3 GLY A 1 32.055 13.865 37.440 1.00 0.00 H new ATOM 10 N SER A 2 30.224 14.855 36.015 1.00 0.00 N ATOM 11 CA SER A 2 29.180 15.529 35.230 1.00 0.00 C ATOM 12 C SER A 2 28.855 16.938 35.743 1.00 0.00 C ATOM 13 O SER A 2 29.279 17.346 36.828 1.00 0.00 O ATOM 14 CB SER A 2 27.917 14.662 35.193 1.00 0.00 C ATOM 15 OG SER A 2 27.397 14.448 36.491 1.00 0.00 O ATOM 0 H SER A 2 30.122 14.994 37.020 1.00 0.00 H new ATOM 0 HA SER A 2 29.570 15.656 34.220 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.162 15.144 34.572 1.00 0.00 H new ATOM 0 HB3 SER A 2 28.146 13.703 34.729 1.00 0.00 H new ATOM 0 HG SER A 2 26.591 13.893 36.433 1.00 0.00 H new ATOM 21 N GLY A 3 28.113 17.705 34.939 1.00 0.00 N ATOM 22 CA GLY A 3 27.657 19.052 35.275 1.00 0.00 C ATOM 23 C GLY A 3 27.047 19.766 34.070 1.00 0.00 C ATOM 24 O GLY A 3 26.879 19.173 33.001 1.00 0.00 O ATOM 0 H GLY A 3 27.807 17.397 34.016 1.00 0.00 H new ATOM 0 HA2 GLY A 3 26.919 18.996 36.075 1.00 0.00 H new ATOM 0 HA3 GLY A 3 28.496 19.635 35.655 1.00 0.00 H new ATOM 28 N CYS A 4 26.760 21.058 34.228 1.00 0.00 N ATOM 29 CA CYS A 4 26.202 21.925 33.189 1.00 0.00 C ATOM 30 C CYS A 4 27.275 22.357 32.160 1.00 0.00 C ATOM 31 O CYS A 4 27.618 23.535 32.029 1.00 0.00 O ATOM 32 CB CYS A 4 25.473 23.072 33.898 1.00 0.00 C ATOM 33 SG CYS A 4 24.563 24.217 32.837 1.00 0.00 S ATOM 0 H CYS A 4 26.914 21.546 35.110 1.00 0.00 H new ATOM 0 HA CYS A 4 25.475 21.397 32.572 1.00 0.00 H new ATOM 0 HB2 CYS A 4 24.775 22.642 34.616 1.00 0.00 H new ATOM 0 HB3 CYS A 4 26.206 23.643 34.469 1.00 0.00 H new ATOM 38 N MET A 5 27.842 21.375 31.452 1.00 0.00 N ATOM 39 CA MET A 5 28.908 21.538 30.454 1.00 0.00 C ATOM 40 C MET A 5 28.369 22.152 29.145 1.00 0.00 C ATOM 41 O MET A 5 27.361 21.658 28.635 1.00 0.00 O ATOM 42 CB MET A 5 29.501 20.163 30.107 1.00 0.00 C ATOM 43 CG MET A 5 30.120 19.386 31.272 1.00 0.00 C ATOM 44 SD MET A 5 30.177 17.600 30.943 1.00 0.00 S ATOM 45 CE MET A 5 31.203 17.095 32.336 1.00 0.00 C ATOM 0 H MET A 5 27.559 20.401 31.563 1.00 0.00 H new ATOM 0 HA MET A 5 29.659 22.200 30.884 1.00 0.00 H new ATOM 0 HB2 MET A 5 28.714 19.551 29.665 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.265 20.301 29.342 1.00 0.00 H new ATOM 0 HG2 MET A 5 31.129 19.753 31.457 1.00 0.00 H new ATOM 0 HG3 MET A 5 29.543 19.570 32.178 1.00 0.00 H new ATOM 0 HE1 MET A 5 31.279 16.008 32.357 1.00 0.00 H new ATOM 0 HE2 MET A 5 32.198 17.526 32.230 1.00 0.00 H new ATOM 0 HE3 MET A 5 30.753 17.445 33.265 1.00 0.00 H new ATOM 55 N PRO A 6 29.057 23.130 28.519 1.00 0.00 N ATOM 56 CA PRO A 6 28.666 23.656 27.207 1.00 0.00 C ATOM 57 C PRO A 6 28.564 22.582 26.106 1.00 0.00 C ATOM 58 O PRO A 6 27.605 22.580 25.333 1.00 0.00 O ATOM 59 CB PRO A 6 29.709 24.729 26.874 1.00 0.00 C ATOM 60 CG PRO A 6 30.180 25.203 28.249 1.00 0.00 C ATOM 61 CD PRO A 6 30.135 23.926 29.085 1.00 0.00 C ATOM 0 HA PRO A 6 27.656 24.064 27.249 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.531 24.321 26.286 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.276 25.544 26.294 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.185 25.624 28.209 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.527 25.975 28.656 1.00 0.00 H new ATOM 0 HD2 PRO A 6 31.084 23.392 29.038 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.948 24.151 30.135 1.00 0.00 H new ATOM 69 N GLU A 7 29.475 21.601 26.081 1.00 0.00 N ATOM 70 CA GLU A 7 29.409 20.465 25.159 1.00 0.00 C ATOM 71 C GLU A 7 28.152 19.598 25.374 1.00 0.00 C ATOM 72 O GLU A 7 27.568 19.124 24.400 1.00 0.00 O ATOM 73 CB GLU A 7 30.689 19.626 25.336 1.00 0.00 C ATOM 74 CG GLU A 7 31.727 19.776 24.213 1.00 0.00 C ATOM 75 CD GLU A 7 32.165 21.223 23.968 1.00 0.00 C ATOM 76 OE1 GLU A 7 33.146 21.688 24.605 1.00 0.00 O ATOM 77 OE2 GLU A 7 31.557 21.910 23.110 1.00 0.00 O ATOM 0 H GLU A 7 30.282 21.575 26.704 1.00 0.00 H new ATOM 0 HA GLU A 7 29.339 20.847 24.140 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.157 19.901 26.281 1.00 0.00 H new ATOM 0 HB3 GLU A 7 30.409 18.575 25.413 1.00 0.00 H new ATOM 0 HG2 GLU A 7 32.604 19.177 24.459 1.00 0.00 H new ATOM 0 HG3 GLU A 7 31.312 19.370 23.290 1.00 0.00 H new ATOM 84 N TYR A 8 27.694 19.435 26.622 1.00 0.00 N ATOM 85 CA TYR A 8 26.479 18.682 26.959 1.00 0.00 C ATOM 86 C TYR A 8 25.200 19.479 26.649 1.00 0.00 C ATOM 87 O TYR A 8 24.196 18.906 26.221 1.00 0.00 O ATOM 88 CB TYR A 8 26.559 18.267 28.436 1.00 0.00 C ATOM 89 CG TYR A 8 25.441 17.368 28.927 1.00 0.00 C ATOM 90 CD1 TYR A 8 25.309 16.062 28.416 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.550 17.831 29.913 1.00 0.00 C ATOM 92 CE1 TYR A 8 24.279 15.221 28.882 1.00 0.00 C ATOM 93 CE2 TYR A 8 23.520 16.991 30.381 1.00 0.00 C ATOM 94 CZ TYR A 8 23.382 15.682 29.868 1.00 0.00 C ATOM 95 OH TYR A 8 22.425 14.843 30.352 1.00 0.00 O ATOM 0 H TYR A 8 28.164 19.828 27.438 1.00 0.00 H new ATOM 0 HA TYR A 8 26.423 17.789 26.336 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.509 17.758 28.601 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.571 19.169 29.048 1.00 0.00 H new ATOM 0 HD1 TYR A 8 25.999 15.705 27.666 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.656 18.830 30.311 1.00 0.00 H new ATOM 0 HE1 TYR A 8 24.176 14.222 28.484 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.834 17.349 31.134 1.00 0.00 H new ATOM 0 HH TYR A 8 21.889 15.312 31.025 1.00 0.00 H new ATOM 105 N CYS A 9 25.236 20.811 26.764 1.00 0.00 N ATOM 106 CA CYS A 9 24.174 21.680 26.260 1.00 0.00 C ATOM 107 C CYS A 9 23.977 21.534 24.740 1.00 0.00 C ATOM 108 O CYS A 9 22.841 21.408 24.287 1.00 0.00 O ATOM 109 CB CYS A 9 24.473 23.135 26.638 1.00 0.00 C ATOM 110 SG CYS A 9 24.432 23.512 28.410 1.00 0.00 S ATOM 0 H CYS A 9 26.003 21.314 27.209 1.00 0.00 H new ATOM 0 HA CYS A 9 23.238 21.373 26.727 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.459 23.396 26.253 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.753 23.778 26.132 1.00 0.00 H new ATOM 115 N ALA A 10 25.056 21.488 23.950 1.00 0.00 N ATOM 116 CA ALA A 10 24.975 21.288 22.500 1.00 0.00 C ATOM 117 C ALA A 10 24.787 19.818 22.063 1.00 0.00 C ATOM 118 O ALA A 10 24.287 19.549 20.964 1.00 0.00 O ATOM 119 CB ALA A 10 26.182 21.975 21.859 1.00 0.00 C ATOM 0 H ALA A 10 26.009 21.588 24.299 1.00 0.00 H new ATOM 0 HA ALA A 10 24.058 21.752 22.136 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.145 21.841 20.778 1.00 0.00 H new ATOM 0 HB2 ALA A 10 26.162 23.039 22.093 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.100 21.535 22.248 1.00 0.00 H new ATOM 125 N GLY A 11 25.105 18.855 22.932 1.00 0.00 N ATOM 126 CA GLY A 11 24.693 17.459 22.777 1.00 0.00 C ATOM 127 C GLY A 11 23.172 17.309 22.862 1.00 0.00 C ATOM 128 O GLY A 11 22.563 16.705 21.974 1.00 0.00 O ATOM 0 H GLY A 11 25.661 19.025 23.770 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.044 17.080 21.817 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.163 16.852 23.551 1.00 0.00 H new ATOM 132 N GLN A 12 22.550 17.918 23.878 1.00 0.00 N ATOM 133 CA GLN A 12 21.101 17.868 24.117 1.00 0.00 C ATOM 134 C GLN A 12 20.286 18.752 23.154 1.00 0.00 C ATOM 135 O GLN A 12 19.358 18.258 22.515 1.00 0.00 O ATOM 136 CB GLN A 12 20.804 18.298 25.563 1.00 0.00 C ATOM 137 CG GLN A 12 21.303 17.325 26.642 1.00 0.00 C ATOM 138 CD GLN A 12 21.122 17.953 28.020 1.00 0.00 C ATOM 139 OE1 GLN A 12 20.213 17.633 28.772 1.00 0.00 O ATOM 140 NE2 GLN A 12 21.935 18.918 28.381 1.00 0.00 N ATOM 0 H GLN A 12 23.050 18.472 24.573 1.00 0.00 H new ATOM 0 HA GLN A 12 20.795 16.837 23.940 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.257 19.274 25.737 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.727 18.422 25.676 1.00 0.00 H new ATOM 0 HG2 GLN A 12 20.751 16.387 26.583 1.00 0.00 H new ATOM 0 HG3 GLN A 12 22.354 17.088 26.474 1.00 0.00 H new ATOM 0 HE21 GLN A 12 22.699 19.198 27.766 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.803 19.388 29.277 1.00 0.00 H new ATOM 149 N CYS A 13 20.588 20.051 23.075 1.00 0.00 N ATOM 150 CA CYS A 13 19.710 21.063 22.476 1.00 0.00 C ATOM 151 C CYS A 13 20.110 21.406 21.032 1.00 0.00 C ATOM 152 O CYS A 13 21.295 21.427 20.702 1.00 0.00 O ATOM 153 CB CYS A 13 19.700 22.321 23.359 1.00 0.00 C ATOM 154 SG CYS A 13 19.629 22.064 25.156 1.00 0.00 S ATOM 0 H CYS A 13 21.463 20.436 23.431 1.00 0.00 H new ATOM 0 HA CYS A 13 18.704 20.647 22.425 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.596 22.900 23.134 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.845 22.932 23.070 1.00 0.00 H new ATOM 159 N ARG A 14 19.132 21.717 20.170 1.00 0.00 N ATOM 160 CA ARG A 14 19.331 21.972 18.730 1.00 0.00 C ATOM 161 C ARG A 14 19.205 23.458 18.394 1.00 0.00 C ATOM 162 O ARG A 14 18.175 24.063 18.695 1.00 0.00 O ATOM 163 CB ARG A 14 18.342 21.119 17.908 1.00 0.00 C ATOM 164 CG ARG A 14 18.611 19.610 18.030 1.00 0.00 C ATOM 165 CD ARG A 14 19.805 19.154 17.176 1.00 0.00 C ATOM 166 NE ARG A 14 20.452 17.964 17.754 1.00 0.00 N ATOM 167 CZ ARG A 14 21.421 17.955 18.653 1.00 0.00 C ATOM 168 NH1 ARG A 14 22.065 19.032 19.016 1.00 0.00 N ATOM 169 NH2 ARG A 14 21.749 16.837 19.225 1.00 0.00 N ATOM 0 H ARG A 14 18.157 21.801 20.458 1.00 0.00 H new ATOM 0 HA ARG A 14 20.347 21.680 18.466 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.325 21.330 18.239 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.403 21.410 16.859 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.799 19.361 19.074 1.00 0.00 H new ATOM 0 HG3 ARG A 14 17.720 19.060 17.727 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.467 18.932 16.164 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.530 19.964 17.099 1.00 0.00 H new ATOM 0 HE ARG A 14 20.119 17.056 17.428 1.00 0.00 H new ATOM 0 HH11 ARG A 14 21.827 19.933 18.601 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.806 18.972 19.715 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.260 15.976 18.979 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.495 16.819 19.920 1.00 0.00 H new ATOM 183 N GLY A 15 20.225 24.036 17.761 1.00 0.00 N ATOM 184 CA GLY A 15 20.287 25.460 17.395 1.00 0.00 C ATOM 185 C GLY A 15 21.255 26.293 18.241 1.00 0.00 C ATOM 186 O GLY A 15 22.203 25.757 18.806 1.00 0.00 O ATOM 0 H GLY A 15 21.056 23.517 17.479 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.578 25.540 16.348 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.288 25.888 17.482 1.00 0.00 H new ATOM 190 N LYS A 16 21.051 27.614 18.301 1.00 0.00 N ATOM 191 CA LYS A 16 21.892 28.578 19.029 1.00 0.00 C ATOM 192 C LYS A 16 21.201 29.044 20.301 1.00 0.00 C ATOM 193 O LYS A 16 21.780 28.930 21.374 1.00 0.00 O ATOM 194 CB LYS A 16 22.280 29.731 18.080 1.00 0.00 C ATOM 195 CG LYS A 16 23.072 30.901 18.699 1.00 0.00 C ATOM 196 CD LYS A 16 22.220 31.909 19.499 1.00 0.00 C ATOM 197 CE LYS A 16 22.890 33.284 19.498 1.00 0.00 C ATOM 198 NZ LYS A 16 22.049 34.331 20.127 1.00 0.00 N ATOM 0 H LYS A 16 20.266 28.060 17.826 1.00 0.00 H new ATOM 0 HA LYS A 16 22.817 28.102 19.355 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.870 29.315 17.263 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.367 30.133 17.641 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.840 30.494 19.357 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.587 31.435 17.901 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.224 31.981 19.063 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.095 31.558 20.523 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.841 33.221 20.027 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.115 33.573 18.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 22.550 35.242 20.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.152 34.414 19.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.854 34.073 21.115 1.00 0.00 H new ATOM 212 N VAL A 17 19.966 29.537 20.204 1.00 0.00 N ATOM 213 CA VAL A 17 19.206 30.065 21.354 1.00 0.00 C ATOM 214 C VAL A 17 18.930 28.974 22.393 1.00 0.00 C ATOM 215 O VAL A 17 19.026 29.250 23.588 1.00 0.00 O ATOM 216 CB VAL A 17 17.901 30.745 20.886 1.00 0.00 C ATOM 217 CG1 VAL A 17 17.013 31.197 22.049 1.00 0.00 C ATOM 218 CG2 VAL A 17 18.225 31.996 20.062 1.00 0.00 C ATOM 0 H VAL A 17 19.455 29.585 19.322 1.00 0.00 H new ATOM 0 HA VAL A 17 19.820 30.823 21.840 1.00 0.00 H new ATOM 0 HB VAL A 17 17.369 29.996 20.300 1.00 0.00 H new ATOM 0 HG11 VAL A 17 16.111 31.667 21.657 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.738 30.333 22.654 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.557 31.913 22.665 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.298 32.468 19.737 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.794 32.697 20.673 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.814 31.714 19.189 1.00 0.00 H new ATOM 228 N SER A 18 18.656 27.738 21.964 1.00 0.00 N ATOM 229 CA SER A 18 18.413 26.588 22.847 1.00 0.00 C ATOM 230 C SER A 18 19.677 26.126 23.584 1.00 0.00 C ATOM 231 O SER A 18 19.633 25.941 24.800 1.00 0.00 O ATOM 232 CB SER A 18 17.793 25.446 22.035 1.00 0.00 C ATOM 233 OG SER A 18 18.759 24.898 21.164 1.00 0.00 O ATOM 0 H SER A 18 18.595 27.502 20.974 1.00 0.00 H new ATOM 0 HA SER A 18 17.715 26.903 23.623 1.00 0.00 H new ATOM 0 HB2 SER A 18 17.416 24.674 22.706 1.00 0.00 H new ATOM 0 HB3 SER A 18 16.942 25.815 21.463 1.00 0.00 H new ATOM 0 HG SER A 18 18.416 24.909 20.246 1.00 0.00 H new ATOM 239 N GLN A 19 20.816 26.010 22.887 1.00 0.00 N ATOM 240 CA GLN A 19 22.125 25.747 23.478 1.00 0.00 C ATOM 241 C GLN A 19 22.517 26.863 24.457 1.00 0.00 C ATOM 242 O GLN A 19 22.811 26.588 25.618 1.00 0.00 O ATOM 243 CB GLN A 19 23.157 25.590 22.362 1.00 0.00 C ATOM 244 CG GLN A 19 22.793 24.340 21.551 1.00 0.00 C ATOM 245 CD GLN A 19 23.806 23.972 20.498 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.812 24.621 20.236 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.568 22.861 19.866 1.00 0.00 N ATOM 0 H GLN A 19 20.848 26.100 21.871 1.00 0.00 H new ATOM 0 HA GLN A 19 22.086 24.821 24.051 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.162 26.472 21.721 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.159 25.494 22.780 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.673 23.499 22.234 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.828 24.500 21.071 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.731 22.320 20.083 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.218 22.530 19.153 1.00 0.00 H new ATOM 256 N ASP A 20 22.408 28.125 24.030 1.00 0.00 N ATOM 257 CA ASP A 20 22.662 29.318 24.849 1.00 0.00 C ATOM 258 C ASP A 20 21.733 29.440 26.074 1.00 0.00 C ATOM 259 O ASP A 20 22.138 29.982 27.106 1.00 0.00 O ATOM 260 CB ASP A 20 22.543 30.547 23.938 1.00 0.00 C ATOM 261 CG ASP A 20 22.730 31.858 24.694 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.886 32.221 25.012 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.714 32.546 24.957 1.00 0.00 O ATOM 0 H ASP A 20 22.132 28.353 23.075 1.00 0.00 H new ATOM 0 HA ASP A 20 23.665 29.238 25.269 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.288 30.480 23.145 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.564 30.545 23.458 1.00 0.00 H new ATOM 268 N TYR A 21 20.513 28.896 26.017 1.00 0.00 N ATOM 269 CA TYR A 21 19.624 28.817 27.175 1.00 0.00 C ATOM 270 C TYR A 21 20.192 27.867 28.238 1.00 0.00 C ATOM 271 O TYR A 21 20.243 28.219 29.415 1.00 0.00 O ATOM 272 CB TYR A 21 18.203 28.431 26.740 1.00 0.00 C ATOM 273 CG TYR A 21 17.175 28.665 27.831 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.712 29.970 28.077 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.721 27.599 28.628 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.819 30.211 29.139 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.820 27.832 29.684 1.00 0.00 C ATOM 278 CZ TYR A 21 15.381 29.147 29.949 1.00 0.00 C ATOM 279 OH TYR A 21 14.566 29.407 30.997 1.00 0.00 O ATOM 0 H TYR A 21 20.116 28.499 25.165 1.00 0.00 H new ATOM 0 HA TYR A 21 19.560 29.802 27.637 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.928 29.008 25.857 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.188 27.380 26.451 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.041 30.787 27.452 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.066 26.595 28.429 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.470 31.215 29.332 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.467 27.009 30.288 1.00 0.00 H new ATOM 0 HH TYR A 21 13.792 28.807 30.966 1.00 0.00 H new ATOM 289 N CYS A 22 20.760 26.732 27.826 1.00 0.00 N ATOM 290 CA CYS A 22 21.430 25.803 28.734 1.00 0.00 C ATOM 291 C CYS A 22 22.718 26.402 29.335 1.00 0.00 C ATOM 292 O CYS A 22 23.025 26.128 30.494 1.00 0.00 O ATOM 293 CB CYS A 22 21.661 24.502 27.966 1.00 0.00 C ATOM 294 SG CYS A 22 22.483 23.171 28.864 1.00 0.00 S ATOM 0 H CYS A 22 20.768 26.432 26.851 1.00 0.00 H new ATOM 0 HA CYS A 22 20.805 25.599 29.603 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.695 24.134 27.620 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.252 24.730 27.079 1.00 0.00 H new ATOM 299 N LEU A 23 23.406 27.325 28.640 1.00 0.00 N ATOM 300 CA LEU A 23 24.596 28.012 29.179 1.00 0.00 C ATOM 301 C LEU A 23 24.307 28.927 30.386 1.00 0.00 C ATOM 302 O LEU A 23 25.237 29.285 31.117 1.00 0.00 O ATOM 303 CB LEU A 23 25.342 28.787 28.080 1.00 0.00 C ATOM 304 CG LEU A 23 25.747 27.944 26.864 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.501 28.805 25.853 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.618 26.731 27.194 1.00 0.00 C ATOM 0 H LEU A 23 23.156 27.615 27.695 1.00 0.00 H new ATOM 0 HA LEU A 23 25.238 27.215 29.554 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.711 29.609 27.741 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.239 29.231 28.512 1.00 0.00 H new ATOM 0 HG LEU A 23 24.808 27.568 26.457 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.783 28.195 24.995 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.861 29.623 25.523 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.398 29.212 26.319 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.856 26.194 26.276 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.541 27.064 27.669 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.079 26.070 27.872 1.00 0.00 H new ATOM 318 N LYS A 24 23.033 29.280 30.606 1.00 0.00 N ATOM 319 CA LYS A 24 22.555 30.027 31.789 1.00 0.00 C ATOM 320 C LYS A 24 21.655 29.206 32.719 1.00 0.00 C ATOM 321 O LYS A 24 21.889 29.194 33.926 1.00 0.00 O ATOM 322 CB LYS A 24 21.855 31.335 31.373 1.00 0.00 C ATOM 323 CG LYS A 24 22.821 32.434 30.892 1.00 0.00 C ATOM 324 CD LYS A 24 23.205 32.416 29.402 1.00 0.00 C ATOM 325 CE LYS A 24 22.177 33.094 28.486 1.00 0.00 C ATOM 326 NZ LYS A 24 20.967 32.276 28.238 1.00 0.00 N ATOM 0 H LYS A 24 22.284 29.051 29.953 1.00 0.00 H new ATOM 0 HA LYS A 24 23.449 30.266 32.365 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.143 31.117 30.577 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.282 31.714 32.219 1.00 0.00 H new ATOM 0 HG2 LYS A 24 22.373 33.402 31.116 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.736 32.363 31.480 1.00 0.00 H new ATOM 0 HD2 LYS A 24 24.168 32.911 29.279 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.335 31.382 29.083 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.878 34.043 28.931 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.651 33.324 27.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.416 32.697 27.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.249 31.309 27.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.385 32.247 29.099 1.00 0.00 H new ATOM 340 N ASN A 25 20.643 28.537 32.167 1.00 0.00 N ATOM 341 CA ASN A 25 19.554 27.879 32.900 1.00 0.00 C ATOM 342 C ASN A 25 19.726 26.348 33.032 1.00 0.00 C ATOM 343 O ASN A 25 18.938 25.691 33.711 1.00 0.00 O ATOM 344 CB ASN A 25 18.244 28.253 32.178 1.00 0.00 C ATOM 345 CG ASN A 25 17.008 28.074 33.046 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.213 27.158 32.879 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.813 28.928 34.019 1.00 0.00 N ATOM 0 H ASN A 25 20.553 28.433 31.156 1.00 0.00 H new ATOM 0 HA ASN A 25 19.550 28.229 33.932 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.302 29.291 31.849 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.143 27.640 31.282 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.003 28.827 34.631 1.00 0.00 H new ATOM 0 HD22 ASN A 25 17.471 29.694 34.165 1.00 0.00 H new ATOM 354 N CYS A 26 20.739 25.768 32.376 1.00 0.00 N ATOM 355 CA CYS A 26 21.070 24.337 32.390 1.00 0.00 C ATOM 356 C CYS A 26 19.956 23.387 31.895 1.00 0.00 C ATOM 357 O CYS A 26 19.960 22.195 32.214 1.00 0.00 O ATOM 358 CB CYS A 26 21.707 23.974 33.741 1.00 0.00 C ATOM 359 SG CYS A 26 23.172 24.977 34.107 1.00 0.00 S ATOM 0 H CYS A 26 21.380 26.308 31.794 1.00 0.00 H new ATOM 0 HA CYS A 26 21.819 24.163 31.617 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.971 24.108 34.534 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.984 22.920 33.737 1.00 0.00 H new ATOM 364 N ARG A 27 19.025 23.900 31.076 1.00 0.00 N ATOM 365 CA ARG A 27 17.987 23.159 30.330 1.00 0.00 C ATOM 366 C ARG A 27 18.007 23.554 28.852 1.00 0.00 C ATOM 367 O ARG A 27 18.485 24.638 28.522 1.00 0.00 O ATOM 368 CB ARG A 27 16.582 23.476 30.872 1.00 0.00 C ATOM 369 CG ARG A 27 16.397 23.306 32.385 1.00 0.00 C ATOM 370 CD ARG A 27 14.925 23.465 32.791 1.00 0.00 C ATOM 371 NE ARG A 27 14.424 24.831 32.545 1.00 0.00 N ATOM 372 CZ ARG A 27 13.469 25.210 31.716 1.00 0.00 C ATOM 373 NH1 ARG A 27 12.898 24.440 30.839 1.00 0.00 N ATOM 374 NH2 ARG A 27 13.052 26.439 31.723 1.00 0.00 N ATOM 0 H ARG A 27 18.970 24.904 30.904 1.00 0.00 H new ATOM 0 HA ARG A 27 18.204 22.098 30.450 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.335 24.504 30.608 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.863 22.834 30.363 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.755 22.322 32.689 1.00 0.00 H new ATOM 0 HG3 ARG A 27 17.003 24.043 32.912 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.317 22.751 32.235 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.813 23.224 33.848 1.00 0.00 H new ATOM 0 HE ARG A 27 14.871 25.574 33.082 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.182 23.464 30.755 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.166 24.812 30.234 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.462 27.113 32.369 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.314 26.731 31.082 1.00 0.00 H new ATOM 388 N CYS A 28 17.381 22.769 27.978 1.00 0.00 N ATOM 389 CA CYS A 28 16.931 23.275 26.679 1.00 0.00 C ATOM 390 C CYS A 28 15.723 24.210 26.870 1.00 0.00 C ATOM 391 O CYS A 28 14.989 24.096 27.855 1.00 0.00 O ATOM 392 CB CYS A 28 16.616 22.119 25.721 1.00 0.00 C ATOM 393 SG CYS A 28 17.966 20.930 25.482 1.00 0.00 S ATOM 0 H CYS A 28 17.173 21.784 28.143 1.00 0.00 H new ATOM 0 HA CYS A 28 17.735 23.854 26.224 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.743 21.584 26.096 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.343 22.535 24.751 1.00 0.00 H new ATOM 398 N ILE A 29 15.536 25.151 25.940 1.00 0.00 N ATOM 399 CA ILE A 29 14.578 26.264 26.060 1.00 0.00 C ATOM 400 C ILE A 29 13.109 25.800 26.056 1.00 0.00 C ATOM 401 O ILE A 29 12.491 25.611 25.003 1.00 0.00 O ATOM 402 CB ILE A 29 14.917 27.378 25.035 1.00 0.00 C ATOM 403 CG1 ILE A 29 14.107 28.657 25.340 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.783 26.949 23.559 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.578 29.888 24.554 1.00 0.00 C ATOM 0 H ILE A 29 16.056 25.164 25.062 1.00 0.00 H new ATOM 0 HA ILE A 29 14.690 26.713 27.047 1.00 0.00 H new ATOM 0 HB ILE A 29 15.978 27.593 25.161 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.056 28.473 25.115 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.172 28.872 26.407 1.00 0.00 H new ATOM 0 HG21 ILE A 29 15.038 27.788 22.912 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.459 26.117 23.359 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.757 26.638 23.362 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.962 30.747 24.820 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.620 30.098 24.797 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.487 29.694 23.485 1.00 0.00 H new ATOM 417 N ARG A 30 12.547 25.597 27.253 1.00 0.00 N ATOM 418 CA ARG A 30 11.128 25.286 27.498 1.00 0.00 C ATOM 419 C ARG A 30 10.560 26.214 28.556 1.00 0.00 C ATOM 420 O ARG A 30 10.860 26.029 29.759 1.00 0.00 O ATOM 421 CB ARG A 30 10.919 23.797 27.833 1.00 0.00 C ATOM 422 CG ARG A 30 11.370 22.876 26.686 1.00 0.00 C ATOM 423 CD ARG A 30 10.783 21.469 26.822 1.00 0.00 C ATOM 424 NE ARG A 30 11.296 20.722 27.983 1.00 0.00 N ATOM 425 CZ ARG A 30 10.946 19.488 28.288 1.00 0.00 C ATOM 426 NH1 ARG A 30 10.056 18.822 27.621 1.00 0.00 N ATOM 427 NH2 ARG A 30 11.480 18.861 29.287 1.00 0.00 N ATOM 428 OXT ARG A 30 9.915 27.202 28.152 1.00 0.00 O ATOM 0 H ARG A 30 13.089 25.646 28.116 1.00 0.00 H new ATOM 0 HA ARG A 30 10.571 25.463 26.578 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.475 23.548 28.737 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.865 23.619 28.047 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.064 23.307 25.733 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.458 22.816 26.674 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.698 21.544 26.900 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.999 20.906 25.914 1.00 0.00 H new ATOM 0 HE ARG A 30 11.967 21.191 28.592 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.592 19.251 26.820 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.820 17.869 27.897 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.188 19.322 29.858 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.192 17.907 29.503 1.00 0.00 H new TER 442 ARG A 30