USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 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+ -153:sc= 0.916 (180deg=0.466) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc=-0.00379 X(o=-0.0038,f=-0.0038) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 150:sc= 0.284 USER MOD Single : A 19 GLN : amide:sc= 1.15 K(o=1.2,f=-0.38) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 151:sc= 1.96 (180deg=0.312) USER MOD Single : A 25 ASN : amide:sc= 0.452 K(o=0.45,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 31.266 15.239 27.039 1.00 0.00 N ATOM 2 CA GLY A 1 30.329 16.314 27.412 1.00 0.00 C ATOM 3 C GLY A 1 29.879 16.180 28.858 1.00 0.00 C ATOM 4 O GLY A 1 29.248 15.189 29.221 1.00 0.00 O ATOM 0 H1 GLY A 1 31.889 15.571 26.276 1.00 0.00 H new ATOM 0 H2 GLY A 1 31.840 14.977 27.865 1.00 0.00 H new ATOM 0 H3 GLY A 1 30.730 14.409 26.712 1.00 0.00 H new ATOM 0 HA2 GLY A 1 30.807 17.283 27.266 1.00 0.00 H new ATOM 0 HA3 GLY A 1 29.460 16.286 26.755 1.00 0.00 H new ATOM 10 N SER A 2 30.200 17.168 29.696 1.00 0.00 N ATOM 11 CA SER A 2 30.025 17.139 31.159 1.00 0.00 C ATOM 12 C SER A 2 29.007 18.158 31.694 1.00 0.00 C ATOM 13 O SER A 2 28.534 19.030 30.968 1.00 0.00 O ATOM 14 CB SER A 2 31.387 17.318 31.835 1.00 0.00 C ATOM 15 OG SER A 2 32.149 16.128 31.721 1.00 0.00 O ATOM 0 H SER A 2 30.604 18.045 29.367 1.00 0.00 H new ATOM 0 HA SER A 2 29.604 16.165 31.406 1.00 0.00 H new ATOM 0 HB2 SER A 2 31.924 18.148 31.375 1.00 0.00 H new ATOM 0 HB3 SER A 2 31.249 17.571 32.886 1.00 0.00 H new ATOM 0 HG SER A 2 33.019 16.254 32.155 1.00 0.00 H new ATOM 21 N GLY A 3 28.658 18.030 32.979 1.00 0.00 N ATOM 22 CA GLY A 3 27.526 18.701 33.625 1.00 0.00 C ATOM 23 C GLY A 3 27.380 20.209 33.370 1.00 0.00 C ATOM 24 O GLY A 3 28.204 21.026 33.797 1.00 0.00 O ATOM 0 H GLY A 3 29.177 17.432 33.622 1.00 0.00 H new ATOM 0 HA2 GLY A 3 26.609 18.211 33.299 1.00 0.00 H new ATOM 0 HA3 GLY A 3 27.606 18.544 34.701 1.00 0.00 H new ATOM 28 N CYS A 4 26.289 20.585 32.702 1.00 0.00 N ATOM 29 CA CYS A 4 25.956 21.947 32.262 1.00 0.00 C ATOM 30 C CYS A 4 27.026 22.682 31.423 1.00 0.00 C ATOM 31 O CYS A 4 26.993 23.907 31.306 1.00 0.00 O ATOM 32 CB CYS A 4 25.461 22.787 33.455 1.00 0.00 C ATOM 33 SG CYS A 4 24.228 22.008 34.538 1.00 0.00 S ATOM 0 H CYS A 4 25.571 19.911 32.437 1.00 0.00 H new ATOM 0 HA CYS A 4 25.147 21.820 31.543 1.00 0.00 H new ATOM 0 HB2 CYS A 4 26.324 23.060 34.062 1.00 0.00 H new ATOM 0 HB3 CYS A 4 25.038 23.714 33.068 1.00 0.00 H new ATOM 38 N MET A 5 27.985 21.961 30.842 1.00 0.00 N ATOM 39 CA MET A 5 29.030 22.514 29.967 1.00 0.00 C ATOM 40 C MET A 5 28.513 22.666 28.525 1.00 0.00 C ATOM 41 O MET A 5 27.592 21.941 28.138 1.00 0.00 O ATOM 42 CB MET A 5 30.292 21.634 30.037 1.00 0.00 C ATOM 43 CG MET A 5 30.893 21.641 31.447 1.00 0.00 C ATOM 44 SD MET A 5 32.504 20.830 31.600 1.00 0.00 S ATOM 45 CE MET A 5 32.715 20.992 33.390 1.00 0.00 C ATOM 0 H MET A 5 28.062 20.952 30.967 1.00 0.00 H new ATOM 0 HA MET A 5 29.297 23.512 30.315 1.00 0.00 H new ATOM 0 HB2 MET A 5 30.043 20.612 29.750 1.00 0.00 H new ATOM 0 HB3 MET A 5 31.031 21.995 29.322 1.00 0.00 H new ATOM 0 HG2 MET A 5 30.991 22.675 31.778 1.00 0.00 H new ATOM 0 HG3 MET A 5 30.193 21.154 32.126 1.00 0.00 H new ATOM 0 HE1 MET A 5 33.664 20.545 33.686 1.00 0.00 H new ATOM 0 HE2 MET A 5 32.709 22.047 33.663 1.00 0.00 H new ATOM 0 HE3 MET A 5 31.899 20.481 33.900 1.00 0.00 H new ATOM 55 N PRO A 6 29.086 23.555 27.688 1.00 0.00 N ATOM 56 CA PRO A 6 28.614 23.769 26.317 1.00 0.00 C ATOM 57 C PRO A 6 28.557 22.489 25.470 1.00 0.00 C ATOM 58 O PRO A 6 27.608 22.320 24.711 1.00 0.00 O ATOM 59 CB PRO A 6 29.552 24.815 25.706 1.00 0.00 C ATOM 60 CG PRO A 6 30.780 24.803 26.613 1.00 0.00 C ATOM 61 CD PRO A 6 30.181 24.466 27.974 1.00 0.00 C ATOM 0 HA PRO A 6 27.579 24.111 26.334 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.815 24.561 24.679 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.086 25.800 25.682 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.511 24.060 26.296 1.00 0.00 H new ATOM 0 HG3 PRO A 6 31.288 25.767 26.621 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.920 24.002 28.627 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.826 25.363 28.482 1.00 0.00 H new ATOM 69 N GLU A 7 29.484 21.538 25.642 1.00 0.00 N ATOM 70 CA GLU A 7 29.441 20.258 24.917 1.00 0.00 C ATOM 71 C GLU A 7 28.274 19.346 25.344 1.00 0.00 C ATOM 72 O GLU A 7 27.777 18.560 24.533 1.00 0.00 O ATOM 73 CB GLU A 7 30.792 19.543 25.065 1.00 0.00 C ATOM 74 CG GLU A 7 30.824 18.228 24.275 1.00 0.00 C ATOM 75 CD GLU A 7 32.225 17.652 24.193 1.00 0.00 C ATOM 76 OE1 GLU A 7 32.963 18.042 23.260 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.565 16.779 25.022 1.00 0.00 O ATOM 0 H GLU A 7 30.276 21.630 26.278 1.00 0.00 H new ATOM 0 HA GLU A 7 29.257 20.485 23.867 1.00 0.00 H new ATOM 0 HB2 GLU A 7 31.591 20.197 24.716 1.00 0.00 H new ATOM 0 HB3 GLU A 7 30.984 19.340 26.119 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.161 17.504 24.748 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.442 18.400 23.269 1.00 0.00 H new ATOM 84 N TYR A 8 27.791 19.465 26.586 1.00 0.00 N ATOM 85 CA TYR A 8 26.535 18.843 27.025 1.00 0.00 C ATOM 86 C TYR A 8 25.328 19.596 26.453 1.00 0.00 C ATOM 87 O TYR A 8 24.434 18.981 25.882 1.00 0.00 O ATOM 88 CB TYR A 8 26.505 18.776 28.560 1.00 0.00 C ATOM 89 CG TYR A 8 25.154 18.429 29.152 1.00 0.00 C ATOM 90 CD1 TYR A 8 24.777 17.081 29.298 1.00 0.00 C ATOM 91 CD2 TYR A 8 24.264 19.452 29.533 1.00 0.00 C ATOM 92 CE1 TYR A 8 23.510 16.757 29.817 1.00 0.00 C ATOM 93 CE2 TYR A 8 22.990 19.132 30.041 1.00 0.00 C ATOM 94 CZ TYR A 8 22.608 17.780 30.177 1.00 0.00 C ATOM 95 OH TYR A 8 21.382 17.461 30.669 1.00 0.00 O ATOM 0 H TYR A 8 28.261 19.997 27.318 1.00 0.00 H new ATOM 0 HA TYR A 8 26.478 17.824 26.642 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.233 18.036 28.892 1.00 0.00 H new ATOM 0 HB3 TYR A 8 26.825 19.739 28.959 1.00 0.00 H new ATOM 0 HD1 TYR A 8 25.460 16.295 29.012 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.560 20.486 29.435 1.00 0.00 H new ATOM 0 HE1 TYR A 8 23.227 15.722 29.940 1.00 0.00 H new ATOM 0 HE2 TYR A 8 22.307 19.919 30.326 1.00 0.00 H new ATOM 0 HH TYR A 8 20.886 18.282 30.868 1.00 0.00 H new ATOM 105 N CYS A 9 25.322 20.931 26.513 1.00 0.00 N ATOM 106 CA CYS A 9 24.216 21.756 26.019 1.00 0.00 C ATOM 107 C CYS A 9 23.977 21.597 24.505 1.00 0.00 C ATOM 108 O CYS A 9 22.852 21.349 24.075 1.00 0.00 O ATOM 109 CB CYS A 9 24.498 23.213 26.395 1.00 0.00 C ATOM 110 SG CYS A 9 24.630 23.543 28.177 1.00 0.00 S ATOM 0 H CYS A 9 26.090 21.473 26.909 1.00 0.00 H new ATOM 0 HA CYS A 9 23.292 21.419 26.490 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.427 23.522 25.915 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.704 23.837 25.984 1.00 0.00 H new ATOM 115 N ALA A 10 25.040 21.666 23.700 1.00 0.00 N ATOM 116 CA ALA A 10 25.013 21.405 22.259 1.00 0.00 C ATOM 117 C ALA A 10 25.079 19.905 21.906 1.00 0.00 C ATOM 118 O ALA A 10 24.941 19.536 20.739 1.00 0.00 O ATOM 119 CB ALA A 10 26.130 22.231 21.611 1.00 0.00 C ATOM 0 H ALA A 10 25.969 21.912 24.042 1.00 0.00 H new ATOM 0 HA ALA A 10 24.050 21.716 21.854 1.00 0.00 H new ATOM 0 HB1 ALA A 10 26.134 22.056 20.535 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.960 23.290 21.806 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.092 21.935 22.030 1.00 0.00 H new ATOM 125 N GLY A 11 25.239 19.028 22.906 1.00 0.00 N ATOM 126 CA GLY A 11 25.029 17.582 22.794 1.00 0.00 C ATOM 127 C GLY A 11 23.545 17.223 22.895 1.00 0.00 C ATOM 128 O GLY A 11 23.029 16.510 22.038 1.00 0.00 O ATOM 0 H GLY A 11 25.526 19.315 23.842 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.426 17.228 21.843 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.583 17.070 23.581 1.00 0.00 H new ATOM 132 N GLN A 12 22.832 17.790 23.872 1.00 0.00 N ATOM 133 CA GLN A 12 21.395 17.589 24.085 1.00 0.00 C ATOM 134 C GLN A 12 20.506 18.297 23.050 1.00 0.00 C ATOM 135 O GLN A 12 19.464 17.746 22.691 1.00 0.00 O ATOM 136 CB GLN A 12 21.015 18.085 25.493 1.00 0.00 C ATOM 137 CG GLN A 12 21.501 17.179 26.634 1.00 0.00 C ATOM 138 CD GLN A 12 20.744 15.858 26.695 1.00 0.00 C ATOM 139 OE1 GLN A 12 21.181 14.830 26.190 1.00 0.00 O ATOM 140 NE2 GLN A 12 19.574 15.821 27.292 1.00 0.00 N ATOM 0 H GLN A 12 23.250 18.420 24.557 1.00 0.00 H new ATOM 0 HA GLN A 12 21.215 16.520 23.974 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.427 19.084 25.637 1.00 0.00 H new ATOM 0 HB3 GLN A 12 19.930 18.176 25.553 1.00 0.00 H new ATOM 0 HG2 GLN A 12 22.565 16.979 26.506 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.387 17.703 27.583 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.192 16.665 27.719 1.00 0.00 H new ATOM 0 HE22 GLN A 12 19.048 14.948 27.329 1.00 0.00 H new ATOM 149 N CYS A 13 20.871 19.504 22.601 1.00 0.00 N ATOM 150 CA CYS A 13 19.925 20.433 21.969 1.00 0.00 C ATOM 151 C CYS A 13 20.495 21.176 20.750 1.00 0.00 C ATOM 152 O CYS A 13 21.679 21.510 20.699 1.00 0.00 O ATOM 153 CB CYS A 13 19.424 21.383 23.067 1.00 0.00 C ATOM 154 SG CYS A 13 18.213 20.530 24.115 1.00 0.00 S ATOM 0 H CYS A 13 21.824 19.863 22.665 1.00 0.00 H new ATOM 0 HA CYS A 13 19.095 19.868 21.545 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.262 21.728 23.672 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.971 22.266 22.617 1.00 0.00 H new ATOM 159 N ARG A 14 19.640 21.424 19.748 1.00 0.00 N ATOM 160 CA ARG A 14 19.949 22.048 18.445 1.00 0.00 C ATOM 161 C ARG A 14 19.757 23.564 18.457 1.00 0.00 C ATOM 162 O ARG A 14 19.073 24.123 19.322 1.00 0.00 O ATOM 163 CB ARG A 14 19.074 21.422 17.331 1.00 0.00 C ATOM 164 CG ARG A 14 19.639 20.168 16.644 1.00 0.00 C ATOM 165 CD ARG A 14 19.798 18.939 17.545 1.00 0.00 C ATOM 166 NE ARG A 14 21.040 18.979 18.331 1.00 0.00 N ATOM 167 CZ ARG A 14 21.469 18.057 19.163 1.00 0.00 C ATOM 168 NH1 ARG A 14 20.803 16.974 19.422 1.00 0.00 N ATOM 169 NH2 ARG A 14 22.609 18.207 19.759 1.00 0.00 N ATOM 0 H ARG A 14 18.652 21.181 19.826 1.00 0.00 H new ATOM 0 HA ARG A 14 21.003 21.854 18.245 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.104 21.170 17.759 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.898 22.180 16.568 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.986 19.905 15.812 1.00 0.00 H new ATOM 0 HG3 ARG A 14 20.612 20.414 16.220 1.00 0.00 H new ATOM 0 HD2 ARG A 14 18.945 18.874 18.221 1.00 0.00 H new ATOM 0 HD3 ARG A 14 19.788 18.038 16.932 1.00 0.00 H new ATOM 0 HE ARG A 14 21.627 19.805 18.219 1.00 0.00 H new ATOM 0 HH11 ARG A 14 19.903 16.809 18.971 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.179 16.288 20.076 1.00 0.00 H new ATOM 0 HH21 ARG A 14 23.171 19.039 19.582 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.944 17.493 20.405 1.00 0.00 H new ATOM 183 N GLY A 15 20.329 24.220 17.455 1.00 0.00 N ATOM 184 CA GLY A 15 20.197 25.659 17.219 1.00 0.00 C ATOM 185 C GLY A 15 21.216 26.468 18.019 1.00 0.00 C ATOM 186 O GLY A 15 22.348 26.024 18.202 1.00 0.00 O ATOM 0 H GLY A 15 20.915 23.755 16.762 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.325 25.865 16.156 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.190 25.979 17.487 1.00 0.00 H new ATOM 190 N LYS A 16 20.833 27.658 18.486 1.00 0.00 N ATOM 191 CA LYS A 16 21.729 28.634 19.127 1.00 0.00 C ATOM 192 C LYS A 16 21.110 29.257 20.383 1.00 0.00 C ATOM 193 O LYS A 16 21.804 29.373 21.393 1.00 0.00 O ATOM 194 CB LYS A 16 22.106 29.663 18.044 1.00 0.00 C ATOM 195 CG LYS A 16 23.211 30.647 18.457 1.00 0.00 C ATOM 196 CD LYS A 16 23.543 31.558 17.265 1.00 0.00 C ATOM 197 CE LYS A 16 24.442 32.729 17.682 1.00 0.00 C ATOM 198 NZ LYS A 16 24.660 33.663 16.553 1.00 0.00 N ATOM 0 H LYS A 16 19.867 27.982 18.429 1.00 0.00 H new ATOM 0 HA LYS A 16 22.631 28.151 19.502 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.428 29.129 17.150 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.215 30.230 17.773 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.884 31.245 19.308 1.00 0.00 H new ATOM 0 HG3 LYS A 16 24.101 30.102 18.774 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.040 30.976 16.489 1.00 0.00 H new ATOM 0 HD3 LYS A 16 22.620 31.943 16.833 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.986 33.262 18.516 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.401 32.348 18.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.271 34.445 16.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 25.116 33.157 15.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 23.746 34.043 16.235 1.00 0.00 H new ATOM 212 N VAL A 17 19.797 29.527 20.375 1.00 0.00 N ATOM 213 CA VAL A 17 19.046 30.039 21.542 1.00 0.00 C ATOM 214 C VAL A 17 18.974 28.999 22.661 1.00 0.00 C ATOM 215 O VAL A 17 19.239 29.312 23.820 1.00 0.00 O ATOM 216 CB VAL A 17 17.606 30.443 21.156 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.839 30.983 22.373 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.569 31.512 20.059 1.00 0.00 C ATOM 0 H VAL A 17 19.214 29.396 19.549 1.00 0.00 H new ATOM 0 HA VAL A 17 19.587 30.917 21.895 1.00 0.00 H new ATOM 0 HB VAL A 17 17.134 29.535 20.780 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.828 31.260 22.073 1.00 0.00 H new ATOM 0 HG12 VAL A 17 16.791 30.213 23.143 1.00 0.00 H new ATOM 0 HG13 VAL A 17 17.353 31.859 22.768 1.00 0.00 H new ATOM 0 HG21 VAL A 17 16.533 31.759 19.826 1.00 0.00 H new ATOM 0 HG22 VAL A 17 18.086 32.407 20.405 1.00 0.00 H new ATOM 0 HG23 VAL A 17 18.061 31.132 19.164 1.00 0.00 H new ATOM 228 N SER A 18 18.625 27.754 22.331 1.00 0.00 N ATOM 229 CA SER A 18 18.409 26.686 23.309 1.00 0.00 C ATOM 230 C SER A 18 19.717 26.200 23.931 1.00 0.00 C ATOM 231 O SER A 18 19.805 26.018 25.146 1.00 0.00 O ATOM 232 CB SER A 18 17.656 25.529 22.662 1.00 0.00 C ATOM 233 OG SER A 18 17.117 24.747 23.696 1.00 0.00 O ATOM 0 H SER A 18 18.483 27.456 21.366 1.00 0.00 H new ATOM 0 HA SER A 18 17.806 27.097 24.119 1.00 0.00 H new ATOM 0 HB2 SER A 18 16.865 25.902 22.011 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.326 24.935 22.041 1.00 0.00 H new ATOM 0 HG SER A 18 16.288 24.325 23.389 1.00 0.00 H new ATOM 239 N GLN A 19 20.775 26.091 23.120 1.00 0.00 N ATOM 240 CA GLN A 19 22.126 25.848 23.608 1.00 0.00 C ATOM 241 C GLN A 19 22.545 26.921 24.641 1.00 0.00 C ATOM 242 O GLN A 19 22.975 26.577 25.739 1.00 0.00 O ATOM 243 CB GLN A 19 23.086 25.811 22.420 1.00 0.00 C ATOM 244 CG GLN A 19 22.694 24.666 21.475 1.00 0.00 C ATOM 245 CD GLN A 19 23.722 24.418 20.401 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.647 25.186 20.153 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.570 23.324 19.716 1.00 0.00 N ATOM 0 H GLN A 19 20.712 26.170 22.105 1.00 0.00 H new ATOM 0 HA GLN A 19 22.158 24.886 24.120 1.00 0.00 H new ATOM 0 HB2 GLN A 19 23.058 26.761 21.887 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.109 25.673 22.770 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.554 23.754 22.055 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.736 24.897 21.009 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.798 22.692 19.929 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.222 23.098 18.965 1.00 0.00 H new ATOM 256 N ASP A 20 22.324 28.214 24.339 1.00 0.00 N ATOM 257 CA ASP A 20 22.552 29.349 25.259 1.00 0.00 C ATOM 258 C ASP A 20 21.659 29.320 26.517 1.00 0.00 C ATOM 259 O ASP A 20 22.064 29.783 27.587 1.00 0.00 O ATOM 260 CB ASP A 20 22.366 30.667 24.478 1.00 0.00 C ATOM 261 CG ASP A 20 22.319 31.915 25.370 1.00 0.00 C ATOM 262 OD1 ASP A 20 23.377 32.426 25.793 1.00 0.00 O ATOM 263 OD2 ASP A 20 21.195 32.386 25.679 1.00 0.00 O ATOM 0 H ASP A 20 21.974 28.508 23.427 1.00 0.00 H new ATOM 0 HA ASP A 20 23.573 29.268 25.633 1.00 0.00 H new ATOM 0 HB2 ASP A 20 23.182 30.773 23.764 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.443 30.609 23.901 1.00 0.00 H new ATOM 268 N TYR A 21 20.457 28.751 26.430 1.00 0.00 N ATOM 269 CA TYR A 21 19.568 28.579 27.584 1.00 0.00 C ATOM 270 C TYR A 21 20.203 27.630 28.609 1.00 0.00 C ATOM 271 O TYR A 21 20.226 27.912 29.810 1.00 0.00 O ATOM 272 CB TYR A 21 18.180 28.100 27.120 1.00 0.00 C ATOM 273 CG TYR A 21 17.057 28.573 28.023 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.503 29.839 27.751 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.586 27.816 29.122 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.487 30.362 28.565 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.572 28.351 29.945 1.00 0.00 C ATOM 278 CZ TYR A 21 15.021 29.622 29.668 1.00 0.00 C ATOM 279 OH TYR A 21 14.054 30.160 30.454 1.00 0.00 O ATOM 0 H TYR A 21 20.069 28.395 25.556 1.00 0.00 H new ATOM 0 HA TYR A 21 19.428 29.539 28.081 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.999 28.457 26.106 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.172 27.011 27.080 1.00 0.00 H new ATOM 0 HD1 TYR A 21 16.863 30.412 26.909 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.998 26.839 29.329 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.063 31.331 28.346 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.215 27.785 30.792 1.00 0.00 H new ATOM 0 HH TYR A 21 13.833 29.534 31.175 1.00 0.00 H new ATOM 289 N CYS A 22 20.840 26.565 28.126 1.00 0.00 N ATOM 290 CA CYS A 22 21.536 25.601 28.966 1.00 0.00 C ATOM 291 C CYS A 22 22.796 26.191 29.619 1.00 0.00 C ATOM 292 O CYS A 22 23.096 25.850 30.766 1.00 0.00 O ATOM 293 CB CYS A 22 21.785 24.359 28.113 1.00 0.00 C ATOM 294 SG CYS A 22 22.782 23.046 28.853 1.00 0.00 S ATOM 0 H CYS A 22 20.886 26.348 27.130 1.00 0.00 H new ATOM 0 HA CYS A 22 20.926 25.320 29.825 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.818 23.937 27.838 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.270 24.674 27.189 1.00 0.00 H new ATOM 299 N LEU A 23 23.472 27.159 28.986 1.00 0.00 N ATOM 300 CA LEU A 23 24.667 27.792 29.570 1.00 0.00 C ATOM 301 C LEU A 23 24.386 28.528 30.895 1.00 0.00 C ATOM 302 O LEU A 23 25.283 28.588 31.739 1.00 0.00 O ATOM 303 CB LEU A 23 25.335 28.748 28.567 1.00 0.00 C ATOM 304 CG LEU A 23 25.755 28.121 27.232 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.428 29.174 26.347 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.715 26.940 27.386 1.00 0.00 C ATOM 0 H LEU A 23 23.213 27.523 28.069 1.00 0.00 H new ATOM 0 HA LEU A 23 25.350 26.975 29.801 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.648 29.569 28.362 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.217 29.181 29.038 1.00 0.00 H new ATOM 0 HG LEU A 23 24.838 27.746 26.777 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.723 28.720 25.401 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.730 29.989 26.156 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.311 29.564 26.853 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.969 26.547 26.402 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.623 27.272 27.889 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.238 26.158 27.977 1.00 0.00 H new ATOM 318 N LYS A 24 23.159 29.031 31.113 1.00 0.00 N ATOM 319 CA LYS A 24 22.800 29.774 32.352 1.00 0.00 C ATOM 320 C LYS A 24 21.694 29.156 33.210 1.00 0.00 C ATOM 321 O LYS A 24 21.679 29.328 34.429 1.00 0.00 O ATOM 322 CB LYS A 24 22.489 31.233 31.999 1.00 0.00 C ATOM 323 CG LYS A 24 21.100 31.476 31.395 1.00 0.00 C ATOM 324 CD LYS A 24 20.987 32.898 30.821 1.00 0.00 C ATOM 325 CE LYS A 24 21.581 33.034 29.413 1.00 0.00 C ATOM 326 NZ LYS A 24 20.860 32.183 28.438 1.00 0.00 N ATOM 0 H LYS A 24 22.390 28.940 30.449 1.00 0.00 H new ATOM 0 HA LYS A 24 23.678 29.712 32.995 1.00 0.00 H new ATOM 0 HB2 LYS A 24 22.586 31.837 32.901 1.00 0.00 H new ATOM 0 HB3 LYS A 24 23.241 31.588 31.295 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.910 30.747 30.608 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.337 31.327 32.159 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.937 33.189 30.794 1.00 0.00 H new ATOM 0 HD3 LYS A 24 21.494 33.594 31.490 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.533 34.075 29.095 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.635 32.755 29.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.912 32.616 27.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.297 31.240 28.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.864 32.095 28.724 1.00 0.00 H new ATOM 340 N ASN A 25 20.775 28.436 32.573 1.00 0.00 N ATOM 341 CA ASN A 25 19.628 27.768 33.202 1.00 0.00 C ATOM 342 C ASN A 25 19.841 26.240 33.361 1.00 0.00 C ATOM 343 O ASN A 25 19.094 25.579 34.080 1.00 0.00 O ATOM 344 CB ASN A 25 18.381 28.113 32.358 1.00 0.00 C ATOM 345 CG ASN A 25 17.084 28.114 33.156 1.00 0.00 C ATOM 346 OD1 ASN A 25 16.339 27.144 33.197 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.765 29.202 33.809 1.00 0.00 N ATOM 0 H ASN A 25 20.806 28.293 31.564 1.00 0.00 H new ATOM 0 HA ASN A 25 19.498 28.127 34.223 1.00 0.00 H new ATOM 0 HB2 ASN A 25 18.520 29.095 31.905 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.295 27.395 31.542 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.900 29.238 34.348 1.00 0.00 H new ATOM 0 HD22 ASN A 25 17.382 30.014 33.779 1.00 0.00 H new ATOM 354 N CYS A 26 20.830 25.656 32.670 1.00 0.00 N ATOM 355 CA CYS A 26 21.048 24.205 32.522 1.00 0.00 C ATOM 356 C CYS A 26 19.807 23.412 32.058 1.00 0.00 C ATOM 357 O CYS A 26 19.614 22.245 32.409 1.00 0.00 O ATOM 358 CB CYS A 26 21.803 23.626 33.725 1.00 0.00 C ATOM 359 SG CYS A 26 22.541 21.998 33.408 1.00 0.00 S ATOM 0 H CYS A 26 21.533 26.205 32.175 1.00 0.00 H new ATOM 0 HA CYS A 26 21.716 24.070 31.672 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.590 24.321 34.018 1.00 0.00 H new ATOM 0 HB3 CYS A 26 21.118 23.546 34.569 1.00 0.00 H new ATOM 364 N ARG A 27 18.963 24.052 31.246 1.00 0.00 N ATOM 365 CA ARG A 27 17.854 23.436 30.503 1.00 0.00 C ATOM 366 C ARG A 27 17.908 23.883 29.057 1.00 0.00 C ATOM 367 O ARG A 27 18.472 24.934 28.765 1.00 0.00 O ATOM 368 CB ARG A 27 16.482 23.850 31.055 1.00 0.00 C ATOM 369 CG ARG A 27 16.376 23.823 32.579 1.00 0.00 C ATOM 370 CD ARG A 27 14.927 23.979 33.035 1.00 0.00 C ATOM 371 NE ARG A 27 14.296 25.209 32.531 1.00 0.00 N ATOM 372 CZ ARG A 27 13.328 25.298 31.640 1.00 0.00 C ATOM 373 NH1 ARG A 27 12.778 24.296 31.020 1.00 0.00 N ATOM 374 NH2 ARG A 27 12.853 26.454 31.319 1.00 0.00 N ATOM 0 H ARG A 27 19.034 25.056 31.079 1.00 0.00 H new ATOM 0 HA ARG A 27 17.967 22.356 30.602 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.253 24.857 30.706 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.723 23.188 30.639 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.780 22.884 32.958 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.981 24.624 33.002 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.351 23.117 32.698 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.893 23.979 34.124 1.00 0.00 H new ATOM 0 HE ARG A 27 14.645 26.088 32.912 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.092 23.344 31.210 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.032 24.462 30.344 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.226 27.298 31.754 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.104 26.524 30.630 1.00 0.00 H new ATOM 388 N CYS A 28 17.243 23.153 28.181 1.00 0.00 N ATOM 389 CA CYS A 28 16.883 23.664 26.869 1.00 0.00 C ATOM 390 C CYS A 28 15.651 24.590 26.981 1.00 0.00 C ATOM 391 O CYS A 28 14.920 24.544 27.972 1.00 0.00 O ATOM 392 CB CYS A 28 16.733 22.452 25.951 1.00 0.00 C ATOM 393 SG CYS A 28 18.266 21.481 25.896 1.00 0.00 S ATOM 0 H CYS A 28 16.938 22.195 28.356 1.00 0.00 H new ATOM 0 HA CYS A 28 17.645 24.306 26.428 1.00 0.00 H new ATOM 0 HB2 CYS A 28 15.914 21.825 26.303 1.00 0.00 H new ATOM 0 HB3 CYS A 28 16.472 22.783 24.946 1.00 0.00 H new ATOM 398 N ILE A 29 15.438 25.482 26.008 1.00 0.00 N ATOM 399 CA ILE A 29 14.374 26.501 26.065 1.00 0.00 C ATOM 400 C ILE A 29 12.965 25.892 25.890 1.00 0.00 C ATOM 401 O ILE A 29 12.502 25.613 24.779 1.00 0.00 O ATOM 402 CB ILE A 29 14.678 27.706 25.140 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.727 28.874 25.485 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.636 27.380 23.635 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.093 30.195 24.800 1.00 0.00 C ATOM 0 H ILE A 29 15.997 25.521 25.156 1.00 0.00 H new ATOM 0 HA ILE A 29 14.366 26.915 27.073 1.00 0.00 H new ATOM 0 HB ILE A 29 15.711 27.994 25.333 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.711 28.598 25.202 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.728 29.023 26.565 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.860 28.279 23.062 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.375 26.612 23.408 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.643 27.018 23.369 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.380 30.966 25.092 1.00 0.00 H new ATOM 0 HD12 ILE A 29 15.096 30.496 25.102 1.00 0.00 H new ATOM 0 HD13 ILE A 29 14.064 30.064 23.718 1.00 0.00 H new ATOM 417 N ARG A 30 12.288 25.670 27.020 1.00 0.00 N ATOM 418 CA ARG A 30 10.920 25.136 27.143 1.00 0.00 C ATOM 419 C ARG A 30 10.263 25.552 28.457 1.00 0.00 C ATOM 420 O ARG A 30 9.023 25.557 28.530 1.00 0.00 O ATOM 421 CB ARG A 30 10.933 23.604 26.936 1.00 0.00 C ATOM 422 CG ARG A 30 11.797 22.801 27.930 1.00 0.00 C ATOM 423 CD ARG A 30 12.091 21.383 27.412 1.00 0.00 C ATOM 424 NE ARG A 30 10.862 20.592 27.262 1.00 0.00 N ATOM 425 CZ ARG A 30 10.665 19.559 26.471 1.00 0.00 C ATOM 426 NH1 ARG A 30 11.576 19.051 25.700 1.00 0.00 N ATOM 427 NH2 ARG A 30 9.510 18.979 26.424 1.00 0.00 N ATOM 428 OXT ARG A 30 10.988 25.949 29.400 1.00 0.00 O ATOM 0 H ARG A 30 12.701 25.869 27.931 1.00 0.00 H new ATOM 0 HA ARG A 30 10.302 25.571 26.358 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.908 23.239 26.997 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.286 23.396 25.926 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.736 23.327 28.103 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.284 22.739 28.890 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.603 21.446 26.452 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.767 20.877 28.101 1.00 0.00 H new ATOM 0 HE ARG A 30 10.070 20.877 27.838 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.513 19.454 25.683 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.356 18.248 25.111 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.743 19.322 27.003 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.366 18.179 25.808 1.00 0.00 H new TER 442 ARG A 30