USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 16 ASN : amide:sc= -0.317! X(o=-4.7!,f=-5.1) USER MOD Set 1.2: A 35 ASN : amide:sc= -4.34! C(o=-4.7!,f=-7.2!) USER MOD Single : A 8 SER OG : rot 134:sc= 1.96 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.21 USER MOD Single : A 19 LYS NZ :NH3+ 140:sc= 0.323 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.89 K(o=-1.9,f=-4.6!) USER MOD Single : A 27 CYS SG : rot -50:sc= -0.14 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.089) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 4.091 10.084 -10.731 1.00 14.32 N ATOM 79 CA CYS A 7 3.842 11.183 -11.657 1.00 21.44 C ATOM 80 C CYS A 7 2.401 11.159 -12.155 1.00 14.13 C ATOM 81 O CYS A 7 1.577 10.383 -11.669 1.00 63.41 O ATOM 82 CB CYS A 7 4.805 11.104 -12.844 1.00 33.32 C ATOM 83 SG CYS A 7 6.565 11.125 -12.377 1.00 11.42 S ATOM 0 HA CYS A 7 4.008 12.119 -11.124 1.00 21.44 H new ATOM 0 HB2 CYS A 7 4.600 10.192 -13.404 1.00 33.32 H new ATOM 0 HB3 CYS A 7 4.608 11.941 -13.514 1.00 33.32 H new ATOM 88 N SER A 8 2.102 12.016 -13.126 1.00 74.03 N ATOM 89 CA SER A 8 0.759 12.097 -13.688 1.00 54.13 C ATOM 90 C SER A 8 0.582 11.091 -14.821 1.00 22.31 C ATOM 91 O SER A 8 1.417 10.207 -15.018 1.00 42.45 O ATOM 92 CB SER A 8 0.480 13.511 -14.199 1.00 3.31 C ATOM 93 OG SER A 8 1.625 14.336 -14.065 1.00 41.31 O ATOM 0 H SER A 8 2.772 12.664 -13.540 1.00 74.03 H new ATOM 0 HA SER A 8 0.047 11.857 -12.898 1.00 54.13 H new ATOM 0 HB2 SER A 8 0.178 13.470 -15.245 1.00 3.31 H new ATOM 0 HB3 SER A 8 -0.352 13.944 -13.644 1.00 3.31 H new ATOM 0 HG SER A 8 1.765 14.838 -14.895 1.00 41.31 H new ATOM 99 N LEU A 9 -0.511 11.231 -15.564 1.00 2.41 N ATOM 100 CA LEU A 9 -0.799 10.336 -16.679 1.00 30.22 C ATOM 101 C LEU A 9 0.212 10.527 -17.805 1.00 62.10 C ATOM 102 O LEU A 9 1.028 9.647 -18.078 1.00 35.14 O ATOM 103 CB LEU A 9 -2.215 10.580 -17.202 1.00 65.12 C ATOM 104 CG LEU A 9 -3.274 10.903 -16.148 1.00 4.00 C ATOM 105 CD1 LEU A 9 -4.668 10.837 -16.753 1.00 30.31 C ATOM 106 CD2 LEU A 9 -3.157 9.952 -14.966 1.00 61.33 C ATOM 0 H LEU A 9 -1.212 11.956 -15.414 1.00 2.41 H new ATOM 0 HA LEU A 9 -0.724 9.310 -16.318 1.00 30.22 H new ATOM 0 HB2 LEU A 9 -2.180 11.402 -17.917 1.00 65.12 H new ATOM 0 HB3 LEU A 9 -2.536 9.694 -17.751 1.00 65.12 H new ATOM 0 HG LEU A 9 -3.105 11.918 -15.790 1.00 4.00 H new ATOM 0 HD11 LEU A 9 -5.408 11.070 -15.988 1.00 30.31 H new ATOM 0 HD12 LEU A 9 -4.747 11.559 -17.565 1.00 30.31 H new ATOM 0 HD13 LEU A 9 -4.850 9.834 -17.140 1.00 30.31 H new ATOM 0 HD21 LEU A 9 -3.919 10.197 -14.225 1.00 61.33 H new ATOM 0 HD22 LEU A 9 -3.300 8.927 -15.308 1.00 61.33 H new ATOM 0 HD23 LEU A 9 -2.169 10.050 -14.516 1.00 61.33 H new ATOM 118 N GLY A 10 0.154 11.685 -18.457 1.00 35.33 N ATOM 119 CA GLY A 10 1.070 11.971 -19.544 1.00 45.02 C ATOM 120 C GLY A 10 2.351 12.628 -19.066 1.00 74.54 C ATOM 121 O GLY A 10 2.812 13.606 -19.655 1.00 34.44 O ATOM 0 H GLY A 10 -0.512 12.430 -18.251 1.00 35.33 H new ATOM 0 HA2 GLY A 10 1.313 11.044 -20.064 1.00 45.02 H new ATOM 0 HA3 GLY A 10 0.579 12.623 -20.267 1.00 45.02 H new ATOM 125 N TYR A 11 2.925 12.089 -17.996 1.00 23.10 N ATOM 126 CA TYR A 11 4.157 12.632 -17.436 1.00 64.44 C ATOM 127 C TYR A 11 5.100 11.511 -17.009 1.00 20.42 C ATOM 128 O TYR A 11 4.665 10.404 -16.693 1.00 72.11 O ATOM 129 CB TYR A 11 3.846 13.535 -16.243 1.00 30.10 C ATOM 130 CG TYR A 11 3.056 14.772 -16.609 1.00 23.24 C ATOM 131 CD1 TYR A 11 1.706 14.688 -16.925 1.00 41.22 C ATOM 132 CD2 TYR A 11 3.660 16.022 -16.639 1.00 63.24 C ATOM 133 CE1 TYR A 11 0.980 15.814 -17.261 1.00 53.24 C ATOM 134 CE2 TYR A 11 2.941 17.154 -16.973 1.00 4.03 C ATOM 135 CZ TYR A 11 1.602 17.045 -17.283 1.00 74.12 C ATOM 136 OH TYR A 11 0.883 18.170 -17.617 1.00 31.15 O ATOM 0 H TYR A 11 2.557 11.277 -17.500 1.00 23.10 H new ATOM 0 HA TYR A 11 4.649 13.222 -18.209 1.00 64.44 H new ATOM 0 HB2 TYR A 11 3.287 12.964 -15.502 1.00 30.10 H new ATOM 0 HB3 TYR A 11 4.782 13.838 -15.773 1.00 30.10 H new ATOM 0 HD1 TYR A 11 1.216 13.726 -16.908 1.00 41.22 H new ATOM 0 HD2 TYR A 11 4.709 16.111 -16.397 1.00 63.24 H new ATOM 0 HE1 TYR A 11 -0.069 15.731 -17.505 1.00 53.24 H new ATOM 0 HE2 TYR A 11 3.426 18.119 -16.991 1.00 4.03 H new ATOM 0 HH TYR A 11 1.469 18.955 -17.584 1.00 31.15 H new ATOM 146 N PHE A 12 6.395 11.808 -17.000 1.00 5.13 N ATOM 147 CA PHE A 12 7.402 10.827 -16.610 1.00 60.50 C ATOM 148 C PHE A 12 8.503 11.477 -15.779 1.00 11.25 C ATOM 149 O PHE A 12 8.779 12.672 -15.893 1.00 22.13 O ATOM 150 CB PHE A 12 8.008 10.166 -17.851 1.00 54.44 C ATOM 151 CG PHE A 12 8.770 11.121 -18.726 1.00 53.13 C ATOM 152 CD1 PHE A 12 8.101 12.049 -19.507 1.00 40.34 C ATOM 153 CD2 PHE A 12 10.154 11.087 -18.768 1.00 50.41 C ATOM 154 CE1 PHE A 12 8.799 12.929 -20.313 1.00 22.31 C ATOM 155 CE2 PHE A 12 10.857 11.965 -19.572 1.00 33.44 C ATOM 156 CZ PHE A 12 10.179 12.886 -20.346 1.00 1.30 C ATOM 0 H PHE A 12 6.772 12.720 -17.258 1.00 5.13 H new ATOM 0 HA PHE A 12 6.914 10.066 -16.002 1.00 60.50 H new ATOM 0 HB2 PHE A 12 8.674 9.363 -17.537 1.00 54.44 H new ATOM 0 HB3 PHE A 12 7.210 9.708 -18.435 1.00 54.44 H new ATOM 0 HD1 PHE A 12 7.022 12.086 -19.486 1.00 40.34 H new ATOM 0 HD2 PHE A 12 10.689 10.367 -18.167 1.00 50.41 H new ATOM 0 HE1 PHE A 12 8.266 13.649 -20.916 1.00 22.31 H new ATOM 0 HE2 PHE A 12 11.936 11.931 -19.595 1.00 33.44 H new ATOM 0 HZ PHE A 12 10.727 13.571 -20.976 1.00 1.30 H new ATOM 166 N PRO A 13 9.147 10.674 -14.918 1.00 43.24 N ATOM 167 CA PRO A 13 10.228 11.150 -14.050 1.00 14.21 C ATOM 168 C PRO A 13 11.492 11.490 -14.831 1.00 42.01 C ATOM 169 O PRO A 13 11.587 11.219 -16.028 1.00 35.14 O ATOM 170 CB PRO A 13 10.480 9.963 -13.115 1.00 62.05 C ATOM 171 CG PRO A 13 10.023 8.772 -13.885 1.00 65.34 C ATOM 172 CD PRO A 13 8.870 9.241 -14.729 1.00 21.34 C ATOM 0 HA PRO A 13 9.959 12.070 -13.531 1.00 14.21 H new ATOM 0 HB2 PRO A 13 11.535 9.883 -12.851 1.00 62.05 H new ATOM 0 HB3 PRO A 13 9.925 10.069 -12.183 1.00 62.05 H new ATOM 0 HG2 PRO A 13 10.827 8.378 -14.507 1.00 65.34 H new ATOM 0 HG3 PRO A 13 9.715 7.969 -13.215 1.00 65.34 H new ATOM 0 HD2 PRO A 13 8.827 8.711 -15.681 1.00 21.34 H new ATOM 0 HD3 PRO A 13 7.915 9.079 -14.230 1.00 21.34 H new ATOM 180 N CYS A 14 12.462 12.087 -14.146 1.00 5.01 N ATOM 181 CA CYS A 14 13.722 12.466 -14.775 1.00 52.05 C ATOM 182 C CYS A 14 14.869 11.605 -14.256 1.00 4.05 C ATOM 183 O CYS A 14 15.345 10.704 -14.944 1.00 34.10 O ATOM 184 CB CYS A 14 14.020 13.944 -14.518 1.00 25.23 C ATOM 185 SG CYS A 14 12.998 15.091 -15.496 1.00 42.01 S ATOM 0 H CYS A 14 12.399 12.319 -13.155 1.00 5.01 H new ATOM 0 HA CYS A 14 13.627 12.304 -15.849 1.00 52.05 H new ATOM 0 HB2 CYS A 14 13.871 14.155 -13.459 1.00 25.23 H new ATOM 0 HB3 CYS A 14 15.071 14.135 -14.736 1.00 25.23 H new ATOM 190 N GLY A 15 15.310 11.891 -13.034 1.00 43.13 N ATOM 191 CA GLY A 15 16.398 11.135 -12.442 1.00 62.51 C ATOM 192 C GLY A 15 16.285 11.040 -10.934 1.00 31.42 C ATOM 193 O GLY A 15 15.319 10.486 -10.411 1.00 54.45 O ATOM 0 H GLY A 15 14.933 12.633 -12.444 1.00 43.13 H new ATOM 0 HA2 GLY A 15 16.411 10.131 -12.866 1.00 62.51 H new ATOM 0 HA3 GLY A 15 17.347 11.604 -12.703 1.00 62.51 H new ATOM 197 N ASN A 16 17.276 11.579 -10.232 1.00 65.02 N ATOM 198 CA ASN A 16 17.284 11.551 -8.773 1.00 62.41 C ATOM 199 C ASN A 16 16.083 12.300 -8.208 1.00 50.31 C ATOM 200 O ASN A 16 15.274 11.733 -7.474 1.00 13.41 O ATOM 201 CB ASN A 16 18.580 12.162 -8.238 1.00 42.53 C ATOM 202 CG ASN A 16 19.788 11.779 -9.071 1.00 1.40 C ATOM 203 OD1 ASN A 16 20.474 10.800 -8.778 1.00 15.14 O ATOM 204 ND2 ASN A 16 20.055 12.554 -10.116 1.00 72.05 N ATOM 0 H ASN A 16 18.084 12.041 -10.649 1.00 65.02 H new ATOM 0 HA ASN A 16 17.222 10.511 -8.454 1.00 62.41 H new ATOM 0 HB2 ASN A 16 18.485 13.248 -8.218 1.00 42.53 H new ATOM 0 HB3 ASN A 16 18.734 11.837 -7.209 1.00 42.53 H new ATOM 0 HD21 ASN A 16 20.856 12.347 -10.713 1.00 72.05 H new ATOM 0 HD22 ASN A 16 19.459 13.356 -10.322 1.00 72.05 H new ATOM 211 N ILE A 17 15.973 13.579 -8.555 1.00 60.30 N ATOM 212 CA ILE A 17 14.869 14.405 -8.084 1.00 10.22 C ATOM 213 C ILE A 17 13.523 13.793 -8.459 1.00 64.22 C ATOM 214 O ILE A 17 12.502 14.082 -7.836 1.00 1.23 O ATOM 215 CB ILE A 17 14.949 15.832 -8.659 1.00 42.04 C ATOM 216 CG1 ILE A 17 16.271 16.493 -8.261 1.00 72.42 C ATOM 217 CG2 ILE A 17 13.769 16.664 -8.179 1.00 31.01 C ATOM 218 CD1 ILE A 17 17.196 16.745 -9.431 1.00 24.22 C ATOM 0 H ILE A 17 16.635 14.064 -9.160 1.00 60.30 H new ATOM 0 HA ILE A 17 14.953 14.453 -6.998 1.00 10.22 H new ATOM 0 HB ILE A 17 14.908 15.772 -9.747 1.00 42.04 H new ATOM 0 HG12 ILE A 17 16.060 17.440 -7.765 1.00 72.42 H new ATOM 0 HG13 ILE A 17 16.781 15.860 -7.535 1.00 72.42 H new ATOM 0 HG21 ILE A 17 13.840 17.669 -8.594 1.00 31.01 H new ATOM 0 HG22 ILE A 17 12.839 16.200 -8.508 1.00 31.01 H new ATOM 0 HG23 ILE A 17 13.781 16.719 -7.090 1.00 31.01 H new ATOM 0 HD11 ILE A 17 18.113 17.215 -9.075 1.00 24.22 H new ATOM 0 HD12 ILE A 17 17.437 15.798 -9.914 1.00 24.22 H new ATOM 0 HD13 ILE A 17 16.705 17.403 -10.148 1.00 24.22 H new ATOM 230 N THR A 18 13.531 12.943 -9.482 1.00 14.34 N ATOM 231 CA THR A 18 12.312 12.288 -9.939 1.00 50.44 C ATOM 232 C THR A 18 11.314 13.304 -10.486 1.00 4.52 C ATOM 233 O THR A 18 10.116 13.034 -10.561 1.00 22.01 O ATOM 234 CB THR A 18 11.643 11.488 -8.805 1.00 65.02 C ATOM 235 OG1 THR A 18 12.616 11.135 -7.816 1.00 22.43 O ATOM 236 CG2 THR A 18 10.984 10.229 -9.347 1.00 50.43 C ATOM 0 H THR A 18 14.368 12.693 -10.009 1.00 14.34 H new ATOM 0 HA THR A 18 12.602 11.602 -10.735 1.00 50.44 H new ATOM 0 HB THR A 18 10.875 12.115 -8.352 1.00 65.02 H new ATOM 0 HG1 THR A 18 12.183 10.628 -7.098 1.00 22.43 H new ATOM 0 HG21 THR A 18 10.518 9.681 -8.528 1.00 50.43 H new ATOM 0 HG22 THR A 18 10.224 10.502 -10.079 1.00 50.43 H new ATOM 0 HG23 THR A 18 11.737 9.600 -9.823 1.00 50.43 H new ATOM 244 N LYS A 19 11.817 14.474 -10.866 1.00 51.45 N ATOM 245 CA LYS A 19 10.970 15.530 -11.408 1.00 41.24 C ATOM 246 C LYS A 19 10.104 15.003 -12.546 1.00 54.54 C ATOM 247 O LYS A 19 10.611 14.608 -13.596 1.00 44.32 O ATOM 248 CB LYS A 19 11.829 16.696 -11.905 1.00 52.13 C ATOM 249 CG LYS A 19 11.019 17.852 -12.465 1.00 44.00 C ATOM 250 CD LYS A 19 11.582 18.337 -13.791 1.00 71.50 C ATOM 251 CE LYS A 19 10.876 19.595 -14.270 1.00 54.13 C ATOM 252 NZ LYS A 19 11.426 20.820 -13.626 1.00 73.12 N1+ ATOM 0 H LYS A 19 12.807 14.715 -10.809 1.00 51.45 H new ATOM 0 HA LYS A 19 10.316 15.882 -10.610 1.00 41.24 H new ATOM 0 HB2 LYS A 19 12.445 17.060 -11.082 1.00 52.13 H new ATOM 0 HB3 LYS A 19 12.509 16.333 -12.676 1.00 52.13 H new ATOM 0 HG2 LYS A 19 9.984 17.540 -12.601 1.00 44.00 H new ATOM 0 HG3 LYS A 19 11.013 18.674 -11.749 1.00 44.00 H new ATOM 0 HD2 LYS A 19 12.648 18.536 -13.684 1.00 71.50 H new ATOM 0 HD3 LYS A 19 11.478 17.552 -14.540 1.00 71.50 H new ATOM 0 HE2 LYS A 19 10.976 19.678 -15.352 1.00 54.13 H new ATOM 0 HE3 LYS A 19 9.811 19.518 -14.053 1.00 54.13 H new ATOM 0 HZ1 LYS A 19 11.486 21.584 -14.329 1.00 73.12 H new ATOM 0 HZ2 LYS A 19 10.802 21.113 -12.848 1.00 73.12 H new ATOM 0 HZ3 LYS A 19 12.375 20.619 -13.251 1.00 73.12 H new ATOM 266 N CYS A 20 8.791 15.000 -12.333 1.00 64.21 N ATOM 267 CA CYS A 20 7.853 14.522 -13.341 1.00 41.14 C ATOM 268 C CYS A 20 7.592 15.596 -14.394 1.00 12.44 C ATOM 269 O CYS A 20 7.161 16.704 -14.070 1.00 21.23 O ATOM 270 CB CYS A 20 6.536 14.104 -12.685 1.00 10.33 C ATOM 271 SG CYS A 20 6.733 12.936 -11.301 1.00 1.45 S ATOM 0 H CYS A 20 8.353 15.324 -11.470 1.00 64.21 H new ATOM 0 HA CYS A 20 8.297 13.656 -13.833 1.00 41.14 H new ATOM 0 HB2 CYS A 20 6.023 14.996 -12.324 1.00 10.33 H new ATOM 0 HB3 CYS A 20 5.894 13.651 -13.440 1.00 10.33 H new ATOM 276 N ILE A 21 7.854 15.260 -15.651 1.00 61.31 N ATOM 277 CA ILE A 21 7.646 16.195 -16.751 1.00 15.44 C ATOM 278 C ILE A 21 6.709 15.608 -17.801 1.00 71.31 C ATOM 279 O ILE A 21 6.538 14.394 -17.907 1.00 21.33 O ATOM 280 CB ILE A 21 8.977 16.579 -17.423 1.00 1.21 C ATOM 281 CG1 ILE A 21 9.828 15.332 -17.667 1.00 61.13 C ATOM 282 CG2 ILE A 21 9.733 17.584 -16.566 1.00 32.23 C ATOM 283 CD1 ILE A 21 10.882 15.518 -18.737 1.00 52.24 C ATOM 0 H ILE A 21 8.211 14.347 -15.935 1.00 61.31 H new ATOM 0 HA ILE A 21 7.194 17.090 -16.324 1.00 15.44 H new ATOM 0 HB ILE A 21 8.761 17.042 -18.386 1.00 1.21 H new ATOM 0 HG12 ILE A 21 10.315 15.047 -16.735 1.00 61.13 H new ATOM 0 HG13 ILE A 21 9.175 14.507 -17.951 1.00 61.13 H new ATOM 0 HG21 ILE A 21 10.672 17.845 -17.055 1.00 32.23 H new ATOM 0 HG22 ILE A 21 9.128 18.482 -16.439 1.00 32.23 H new ATOM 0 HG23 ILE A 21 9.942 17.146 -15.590 1.00 32.23 H new ATOM 0 HD11 ILE A 21 11.447 14.593 -18.856 1.00 52.24 H new ATOM 0 HD12 ILE A 21 10.401 15.773 -19.681 1.00 52.24 H new ATOM 0 HD13 ILE A 21 11.558 16.321 -18.446 1.00 52.24 H new ATOM 295 N PRO A 22 6.088 16.489 -18.599 1.00 45.23 N ATOM 296 CA PRO A 22 5.160 16.082 -19.658 1.00 70.23 C ATOM 297 C PRO A 22 5.870 15.386 -20.814 1.00 70.31 C ATOM 298 O PRO A 22 6.934 15.821 -21.252 1.00 62.42 O ATOM 299 CB PRO A 22 4.550 17.406 -20.124 1.00 22.22 C ATOM 300 CG PRO A 22 5.573 18.434 -19.785 1.00 43.12 C ATOM 301 CD PRO A 22 6.245 17.952 -18.529 1.00 61.32 C ATOM 0 HA PRO A 22 4.425 15.361 -19.301 1.00 70.23 H new ATOM 0 HB2 PRO A 22 4.343 17.392 -21.194 1.00 22.22 H new ATOM 0 HB3 PRO A 22 3.605 17.606 -19.619 1.00 22.22 H new ATOM 0 HG2 PRO A 22 6.294 18.548 -20.594 1.00 43.12 H new ATOM 0 HG3 PRO A 22 5.110 19.409 -19.630 1.00 43.12 H new ATOM 0 HD2 PRO A 22 7.295 18.243 -18.498 1.00 61.32 H new ATOM 0 HD3 PRO A 22 5.774 18.365 -17.637 1.00 61.32 H new ATOM 309 N GLN A 23 5.272 14.304 -21.305 1.00 50.11 N ATOM 310 CA GLN A 23 5.848 13.549 -22.411 1.00 1.11 C ATOM 311 C GLN A 23 6.246 14.476 -23.555 1.00 12.53 C ATOM 312 O GLN A 23 7.147 14.167 -24.334 1.00 72.03 O ATOM 313 CB GLN A 23 4.855 12.498 -22.911 1.00 3.32 C ATOM 314 CG GLN A 23 5.216 11.079 -22.504 1.00 52.11 C ATOM 315 CD GLN A 23 4.629 10.690 -21.162 1.00 33.13 C ATOM 316 OE1 GLN A 23 3.427 10.826 -20.933 1.00 2.33 O ATOM 317 NE2 GLN A 23 5.477 10.201 -20.264 1.00 70.14 N ATOM 0 H GLN A 23 4.390 13.932 -20.954 1.00 50.11 H new ATOM 0 HA GLN A 23 6.744 13.047 -22.047 1.00 1.11 H new ATOM 0 HB2 GLN A 23 3.863 12.736 -22.527 1.00 3.32 H new ATOM 0 HB3 GLN A 23 4.798 12.552 -23.998 1.00 3.32 H new ATOM 0 HG2 GLN A 23 4.862 10.385 -23.266 1.00 52.11 H new ATOM 0 HG3 GLN A 23 6.301 10.981 -22.464 1.00 52.11 H new ATOM 0 HE21 GLN A 23 6.466 10.105 -20.495 1.00 70.14 H new ATOM 0 HE22 GLN A 23 5.139 9.921 -19.343 1.00 70.14 H new ATOM 326 N PHE A 24 5.566 15.614 -23.650 1.00 3.02 N ATOM 327 CA PHE A 24 5.847 16.587 -24.700 1.00 20.02 C ATOM 328 C PHE A 24 7.336 16.917 -24.751 1.00 11.31 C ATOM 329 O PHE A 24 7.871 17.257 -25.806 1.00 42.22 O ATOM 330 CB PHE A 24 5.037 17.864 -24.472 1.00 12.12 C ATOM 331 CG PHE A 24 3.961 18.083 -25.497 1.00 10.03 C ATOM 332 CD1 PHE A 24 4.286 18.412 -26.802 1.00 4.41 C ATOM 333 CD2 PHE A 24 2.624 17.959 -25.153 1.00 4.51 C ATOM 334 CE1 PHE A 24 3.298 18.614 -27.748 1.00 13.42 C ATOM 335 CE2 PHE A 24 1.631 18.160 -26.094 1.00 65.42 C ATOM 336 CZ PHE A 24 1.969 18.489 -27.393 1.00 53.01 C ATOM 0 H PHE A 24 4.817 15.885 -23.013 1.00 3.02 H new ATOM 0 HA PHE A 24 5.557 16.148 -25.655 1.00 20.02 H new ATOM 0 HB2 PHE A 24 4.582 17.824 -23.482 1.00 12.12 H new ATOM 0 HB3 PHE A 24 5.713 18.719 -24.478 1.00 12.12 H new ATOM 0 HD1 PHE A 24 5.324 18.512 -27.084 1.00 4.41 H new ATOM 0 HD2 PHE A 24 2.355 17.703 -24.139 1.00 4.51 H new ATOM 0 HE1 PHE A 24 3.565 18.869 -28.763 1.00 13.42 H new ATOM 0 HE2 PHE A 24 0.593 18.060 -25.814 1.00 65.42 H new ATOM 0 HZ PHE A 24 1.195 18.648 -28.129 1.00 53.01 H new ATOM 346 N TRP A 25 7.997 16.815 -23.605 1.00 24.44 N ATOM 347 CA TRP A 25 9.425 17.104 -23.518 1.00 21.22 C ATOM 348 C TRP A 25 10.225 15.827 -23.285 1.00 43.44 C ATOM 349 O TRP A 25 10.994 15.730 -22.328 1.00 51.43 O ATOM 350 CB TRP A 25 9.697 18.102 -22.391 1.00 50.12 C ATOM 351 CG TRP A 25 8.680 19.202 -22.314 1.00 34.41 C ATOM 352 CD1 TRP A 25 7.903 19.672 -23.333 1.00 41.30 C ATOM 353 CD2 TRP A 25 8.333 19.967 -21.155 1.00 63.10 C ATOM 354 NE1 TRP A 25 7.094 20.685 -22.878 1.00 5.11 N ATOM 355 CE2 TRP A 25 7.338 20.885 -21.545 1.00 12.41 C ATOM 356 CE3 TRP A 25 8.764 19.967 -19.825 1.00 70.45 C ATOM 357 CZ2 TRP A 25 6.770 21.791 -20.653 1.00 31.32 C ATOM 358 CZ3 TRP A 25 8.199 20.866 -18.942 1.00 22.11 C ATOM 359 CH2 TRP A 25 7.210 21.767 -19.358 1.00 5.31 C ATOM 0 H TRP A 25 7.569 16.535 -22.723 1.00 24.44 H new ATOM 0 HA TRP A 25 9.740 17.541 -24.465 1.00 21.22 H new ATOM 0 HB2 TRP A 25 9.718 17.569 -21.440 1.00 50.12 H new ATOM 0 HB3 TRP A 25 10.685 18.540 -22.533 1.00 50.12 H new ATOM 0 HD1 TRP A 25 7.921 19.302 -24.348 1.00 41.30 H new ATOM 0 HE1 TRP A 25 6.421 21.204 -23.442 1.00 5.11 H new ATOM 0 HE3 TRP A 25 9.525 19.276 -19.494 1.00 70.45 H new ATOM 0 HZ2 TRP A 25 6.009 22.488 -20.972 1.00 31.32 H new ATOM 0 HZ3 TRP A 25 8.525 20.875 -17.913 1.00 22.11 H new ATOM 0 HH2 TRP A 25 6.787 22.456 -18.642 1.00 5.31 H new ATOM 370 N ARG A 26 10.041 14.850 -24.167 1.00 53.22 N ATOM 371 CA ARG A 26 10.746 13.578 -24.056 1.00 41.23 C ATOM 372 C ARG A 26 11.554 13.293 -25.320 1.00 15.43 C ATOM 373 O ARG A 26 11.032 13.364 -26.432 1.00 72.05 O ATOM 374 CB ARG A 26 9.754 12.441 -23.806 1.00 12.34 C ATOM 375 CG ARG A 26 10.399 11.181 -23.253 1.00 62.21 C ATOM 376 CD ARG A 26 9.419 10.373 -22.418 1.00 13.04 C ATOM 377 NE ARG A 26 9.598 8.935 -22.602 1.00 14.21 N ATOM 378 CZ ARG A 26 10.623 8.253 -22.103 1.00 60.15 C ATOM 379 NH1 ARG A 26 11.556 8.874 -21.394 1.00 55.51 N1+ ATOM 380 NH2 ARG A 26 10.716 6.946 -22.313 1.00 25.11 N ATOM 0 H ARG A 26 9.410 14.915 -24.966 1.00 53.22 H new ATOM 0 HA ARG A 26 11.433 13.644 -23.212 1.00 41.23 H new ATOM 0 HB2 ARG A 26 8.990 12.784 -23.109 1.00 12.34 H new ATOM 0 HB3 ARG A 26 9.248 12.200 -24.741 1.00 12.34 H new ATOM 0 HG2 ARG A 26 10.768 10.569 -24.076 1.00 62.21 H new ATOM 0 HG3 ARG A 26 11.262 11.450 -22.644 1.00 62.21 H new ATOM 0 HD2 ARG A 26 9.549 10.622 -21.365 1.00 13.04 H new ATOM 0 HD3 ARG A 26 8.400 10.649 -22.688 1.00 13.04 H new ATOM 0 HE ARG A 26 8.898 8.427 -23.143 1.00 14.21 H new ATOM 0 HH11 ARG A 26 11.488 9.878 -21.230 1.00 55.51 H new ATOM 0 HH12 ARG A 26 12.342 8.347 -21.012 1.00 55.51 H new ATOM 0 HH21 ARG A 26 10.000 6.465 -22.858 1.00 25.11 H new ATOM 0 HH22 ARG A 26 11.503 6.423 -21.930 1.00 25.11 H new ATOM 394 N CYS A 27 12.831 12.973 -25.138 1.00 71.41 N ATOM 395 CA CYS A 27 13.712 12.677 -26.261 1.00 43.11 C ATOM 396 C CYS A 27 13.545 13.713 -27.370 1.00 20.11 C ATOM 397 O CYS A 27 13.612 13.385 -28.555 1.00 42.31 O ATOM 398 CB CYS A 27 13.425 11.277 -26.808 1.00 45.34 C ATOM 399 SG CYS A 27 14.739 10.615 -27.882 1.00 44.11 S ATOM 0 H CYS A 27 13.278 12.912 -24.223 1.00 71.41 H new ATOM 0 HA CYS A 27 14.741 12.715 -25.903 1.00 43.11 H new ATOM 0 HB2 CYS A 27 13.277 10.595 -25.971 1.00 45.34 H new ATOM 0 HB3 CYS A 27 12.490 11.302 -27.368 1.00 45.34 H new ATOM 0 HG CYS A 27 15.050 11.499 -28.783 1.00 44.11 H new ATOM 404 N ASP A 28 13.327 14.963 -26.977 1.00 11.21 N ATOM 405 CA ASP A 28 13.152 16.047 -27.936 1.00 61.12 C ATOM 406 C ASP A 28 14.429 16.871 -28.064 1.00 22.24 C ATOM 407 O ASP A 28 14.762 17.355 -29.145 1.00 35.12 O ATOM 408 CB ASP A 28 11.990 16.947 -27.515 1.00 15.42 C ATOM 409 CG ASP A 28 12.356 17.866 -26.367 1.00 2.42 C ATOM 410 OD1 ASP A 28 13.108 18.836 -26.600 1.00 73.14 O1- ATOM 411 OD2 ASP A 28 11.893 17.617 -25.234 1.00 51.04 O ATOM 0 H ASP A 28 13.267 15.251 -26.000 1.00 11.21 H new ATOM 0 HA ASP A 28 12.926 15.606 -28.907 1.00 61.12 H new ATOM 0 HB2 ASP A 28 11.670 17.546 -28.368 1.00 15.42 H new ATOM 0 HB3 ASP A 28 11.141 16.328 -27.224 1.00 15.42 H new ATOM 416 N GLY A 29 15.141 17.028 -26.952 1.00 74.22 N ATOM 417 CA GLY A 29 16.373 17.795 -26.961 1.00 35.23 C ATOM 418 C GLY A 29 16.325 18.979 -26.015 1.00 20.51 C ATOM 419 O GLY A 29 16.723 20.085 -26.376 1.00 51.32 O ATOM 0 H GLY A 29 14.886 16.637 -26.045 1.00 74.22 H new ATOM 0 HA2 GLY A 29 17.204 17.146 -26.684 1.00 35.23 H new ATOM 0 HA3 GLY A 29 16.569 18.150 -27.973 1.00 35.23 H new ATOM 423 N GLN A 30 15.837 18.745 -24.801 1.00 21.35 N ATOM 424 CA GLN A 30 15.738 19.801 -23.802 1.00 14.14 C ATOM 425 C GLN A 30 16.300 19.338 -22.461 1.00 52.14 C ATOM 426 O GLN A 30 16.161 18.173 -22.088 1.00 3.35 O ATOM 427 CB GLN A 30 14.281 20.238 -23.633 1.00 50.13 C ATOM 428 CG GLN A 30 13.976 21.591 -24.255 1.00 52.34 C ATOM 429 CD GLN A 30 12.637 22.148 -23.812 1.00 1.42 C ATOM 430 OE1 GLN A 30 11.586 21.580 -24.109 1.00 20.41 O ATOM 431 NE2 GLN A 30 12.668 23.266 -23.097 1.00 25.13 N ATOM 0 H GLN A 30 15.504 17.834 -24.486 1.00 21.35 H new ATOM 0 HA GLN A 30 16.327 20.650 -24.149 1.00 14.14 H new ATOM 0 HB2 GLN A 30 13.631 19.487 -24.081 1.00 50.13 H new ATOM 0 HB3 GLN A 30 14.042 20.274 -22.570 1.00 50.13 H new ATOM 0 HG2 GLN A 30 14.764 22.295 -23.989 1.00 52.34 H new ATOM 0 HG3 GLN A 30 13.985 21.498 -25.341 1.00 52.34 H new ATOM 0 HE21 GLN A 30 13.562 23.704 -22.873 1.00 25.13 H new ATOM 0 HE22 GLN A 30 11.798 23.687 -22.771 1.00 25.13 H new ATOM 440 N VAL A 31 16.935 20.258 -21.742 1.00 65.11 N ATOM 441 CA VAL A 31 17.519 19.945 -20.444 1.00 34.03 C ATOM 442 C VAL A 31 16.544 20.257 -19.314 1.00 4.32 C ATOM 443 O VAL A 31 16.915 20.249 -18.140 1.00 50.20 O ATOM 444 CB VAL A 31 18.825 20.726 -20.211 1.00 12.11 C ATOM 445 CG1 VAL A 31 19.616 20.116 -19.064 1.00 70.23 C ATOM 446 CG2 VAL A 31 19.658 20.762 -21.484 1.00 54.55 C ATOM 0 H VAL A 31 17.058 21.227 -22.037 1.00 65.11 H new ATOM 0 HA VAL A 31 17.740 18.878 -20.446 1.00 34.03 H new ATOM 0 HB VAL A 31 18.571 21.751 -19.940 1.00 12.11 H new ATOM 0 HG11 VAL A 31 20.536 20.682 -18.915 1.00 70.23 H new ATOM 0 HG12 VAL A 31 19.019 20.147 -18.153 1.00 70.23 H new ATOM 0 HG13 VAL A 31 19.861 19.081 -19.301 1.00 70.23 H new ATOM 0 HG21 VAL A 31 20.578 21.318 -21.301 1.00 54.55 H new ATOM 0 HG22 VAL A 31 19.903 19.744 -21.787 1.00 54.55 H new ATOM 0 HG23 VAL A 31 19.090 21.250 -22.277 1.00 54.55 H new ATOM 456 N ASP A 32 15.295 20.534 -19.676 1.00 23.45 N ATOM 457 CA ASP A 32 14.266 20.848 -18.693 1.00 25.24 C ATOM 458 C ASP A 32 14.390 19.948 -17.468 1.00 32.41 C ATOM 459 O ASP A 32 14.177 20.385 -16.337 1.00 30.01 O ATOM 460 CB ASP A 32 12.876 20.699 -19.312 1.00 40.12 C ATOM 461 CG ASP A 32 12.832 19.627 -20.384 1.00 55.00 C ATOM 462 OD1 ASP A 32 13.475 18.574 -20.194 1.00 64.53 O1- ATOM 463 OD2 ASP A 32 12.155 19.842 -21.411 1.00 62.43 O ATOM 0 H ASP A 32 14.972 20.547 -20.643 1.00 23.45 H new ATOM 0 HA ASP A 32 14.405 21.882 -18.377 1.00 25.24 H new ATOM 0 HB2 ASP A 32 12.157 20.456 -18.530 1.00 40.12 H new ATOM 0 HB3 ASP A 32 12.569 21.652 -19.742 1.00 40.12 H new ATOM 468 N CYS A 33 14.736 18.686 -17.701 1.00 61.34 N ATOM 469 CA CYS A 33 14.888 17.721 -16.619 1.00 13.55 C ATOM 470 C CYS A 33 15.934 18.192 -15.612 1.00 12.43 C ATOM 471 O CYS A 33 17.021 18.627 -15.990 1.00 21.40 O ATOM 472 CB CYS A 33 15.283 16.352 -17.178 1.00 54.40 C ATOM 473 SG CYS A 33 13.907 15.162 -17.270 1.00 33.44 S ATOM 0 H CYS A 33 14.917 18.308 -18.631 1.00 61.34 H new ATOM 0 HA CYS A 33 13.929 17.634 -16.107 1.00 13.55 H new ATOM 0 HB2 CYS A 33 15.701 16.486 -18.176 1.00 54.40 H new ATOM 0 HB3 CYS A 33 16.072 15.931 -16.555 1.00 54.40 H new ATOM 478 N ASP A 34 15.595 18.103 -14.330 1.00 65.35 N ATOM 479 CA ASP A 34 16.505 18.519 -13.270 1.00 33.34 C ATOM 480 C ASP A 34 17.822 17.755 -13.352 1.00 73.45 C ATOM 481 O ASP A 34 18.876 18.272 -12.984 1.00 41.10 O ATOM 482 CB ASP A 34 15.859 18.301 -11.900 1.00 60.43 C ATOM 483 CG ASP A 34 14.556 19.059 -11.747 1.00 2.42 C ATOM 484 OD1 ASP A 34 14.226 19.860 -12.647 1.00 5.33 O1- ATOM 485 OD2 ASP A 34 13.865 18.854 -10.727 1.00 24.55 O ATOM 0 H ASP A 34 14.698 17.747 -14.001 1.00 65.35 H new ATOM 0 HA ASP A 34 16.714 19.581 -13.401 1.00 33.34 H new ATOM 0 HB2 ASP A 34 15.676 17.237 -11.753 1.00 60.43 H new ATOM 0 HB3 ASP A 34 16.553 18.616 -11.120 1.00 60.43 H new ATOM 490 N ASN A 35 17.753 16.519 -13.837 1.00 21.54 N ATOM 491 CA ASN A 35 18.941 15.682 -13.966 1.00 70.45 C ATOM 492 C ASN A 35 19.317 15.494 -15.433 1.00 54.32 C ATOM 493 O ASN A 35 20.233 14.739 -15.758 1.00 40.23 O ATOM 494 CB ASN A 35 18.704 14.319 -13.310 1.00 2.43 C ATOM 495 CG ASN A 35 18.059 14.441 -11.943 1.00 42.24 C ATOM 496 OD1 ASN A 35 18.714 14.801 -10.965 1.00 35.12 O ATOM 497 ND2 ASN A 35 16.767 14.140 -11.870 1.00 24.52 N ATOM 0 H ASN A 35 16.888 16.075 -14.147 1.00 21.54 H new ATOM 0 HA ASN A 35 19.765 16.184 -13.459 1.00 70.45 H new ATOM 0 HB2 ASN A 35 18.069 13.713 -13.956 1.00 2.43 H new ATOM 0 HB3 ASN A 35 19.655 13.794 -13.215 1.00 2.43 H new ATOM 0 HD21 ASN A 35 16.278 14.203 -10.977 1.00 24.52 H new ATOM 0 HD22 ASN A 35 16.264 13.846 -12.707 1.00 24.52 H new ATOM 504 N GLY A 36 18.602 16.186 -16.315 1.00 43.42 N ATOM 505 CA GLY A 36 18.876 16.082 -17.736 1.00 53.23 C ATOM 506 C GLY A 36 18.912 14.645 -18.216 1.00 1.02 C ATOM 507 O GLY A 36 19.613 14.321 -19.175 1.00 22.53 O ATOM 0 H GLY A 36 17.838 16.816 -16.071 1.00 43.42 H new ATOM 0 HA2 GLY A 36 18.113 16.628 -18.291 1.00 53.23 H new ATOM 0 HA3 GLY A 36 19.832 16.559 -17.954 1.00 53.23 H new ATOM 511 N SER A 37 18.155 13.781 -17.548 1.00 73.43 N ATOM 512 CA SER A 37 18.107 12.368 -17.909 1.00 3.22 C ATOM 513 C SER A 37 17.497 12.181 -19.295 1.00 3.40 C ATOM 514 O SER A 37 17.751 11.183 -19.967 1.00 65.40 O ATOM 515 CB SER A 37 17.300 11.582 -16.874 1.00 3.33 C ATOM 516 OG SER A 37 17.914 10.339 -16.585 1.00 65.42 O ATOM 0 H SER A 37 17.567 14.034 -16.754 1.00 73.43 H new ATOM 0 HA SER A 37 19.129 11.989 -17.927 1.00 3.22 H new ATOM 0 HB2 SER A 37 17.208 12.167 -15.959 1.00 3.33 H new ATOM 0 HB3 SER A 37 16.290 11.414 -17.247 1.00 3.33 H new ATOM 0 HG SER A 37 17.383 9.859 -15.916 1.00 65.42 H new ATOM 522 N ASP A 38 16.691 13.151 -19.714 1.00 24.41 N ATOM 523 CA ASP A 38 16.045 13.095 -21.020 1.00 0.43 C ATOM 524 C ASP A 38 17.060 13.307 -22.139 1.00 3.22 C ATOM 525 O ASP A 38 16.822 12.928 -23.286 1.00 12.44 O ATOM 526 CB ASP A 38 14.939 14.149 -21.111 1.00 22.33 C ATOM 527 CG ASP A 38 15.370 15.489 -20.548 1.00 43.23 C ATOM 528 OD1 ASP A 38 16.585 15.779 -20.568 1.00 71.33 O ATOM 529 OD2 ASP A 38 14.492 16.249 -20.089 1.00 23.05 O1- ATOM 0 H ASP A 38 16.470 13.984 -19.169 1.00 24.41 H new ATOM 0 HA ASP A 38 15.604 12.105 -21.137 1.00 0.43 H new ATOM 0 HB2 ASP A 38 14.644 14.274 -22.153 1.00 22.33 H new ATOM 0 HB3 ASP A 38 14.060 13.797 -20.571 1.00 22.33 H new ATOM 534 N GLU A 39 18.191 13.915 -21.797 1.00 2.25 N ATOM 535 CA GLU A 39 19.242 14.179 -22.773 1.00 74.05 C ATOM 536 C GLU A 39 20.489 13.355 -22.467 1.00 5.13 C ATOM 537 O GLU A 39 21.613 13.831 -22.624 1.00 13.45 O ATOM 538 CB GLU A 39 19.591 15.669 -22.790 1.00 64.43 C ATOM 539 CG GLU A 39 18.391 16.573 -23.005 1.00 51.22 C ATOM 540 CD GLU A 39 17.304 15.914 -23.833 1.00 3.41 C ATOM 541 OE1 GLU A 39 17.562 15.612 -25.017 1.00 3.42 O ATOM 542 OE2 GLU A 39 16.196 15.700 -23.297 1.00 24.24 O1- ATOM 0 H GLU A 39 18.403 14.234 -20.852 1.00 2.25 H new ATOM 0 HA GLU A 39 18.870 13.890 -23.756 1.00 74.05 H new ATOM 0 HB2 GLU A 39 20.069 15.932 -21.846 1.00 64.43 H new ATOM 0 HB3 GLU A 39 20.320 15.854 -23.579 1.00 64.43 H new ATOM 0 HG2 GLU A 39 17.981 16.862 -22.037 1.00 51.22 H new ATOM 0 HG3 GLU A 39 18.715 17.489 -23.500 1.00 51.22 H new ATOM 549 N GLN A 40 20.281 12.119 -22.027 1.00 61.43 N ATOM 550 CA GLN A 40 21.389 11.229 -21.698 1.00 34.03 C ATOM 551 C GLN A 40 21.281 9.917 -22.467 1.00 32.14 C ATOM 552 O GLN A 40 21.129 8.849 -21.874 1.00 70.21 O ATOM 553 CB GLN A 40 21.416 10.952 -20.194 1.00 22.15 C ATOM 554 CG GLN A 40 22.203 11.983 -19.399 1.00 50.54 C ATOM 555 CD GLN A 40 23.129 11.352 -18.378 1.00 74.24 C ATOM 556 OE1 GLN A 40 23.983 10.533 -18.721 1.00 52.35 O ATOM 557 NE2 GLN A 40 22.964 11.729 -17.116 1.00 21.32 N ATOM 0 H GLN A 40 19.356 11.711 -21.890 1.00 61.43 H new ATOM 0 HA GLN A 40 22.317 11.722 -21.987 1.00 34.03 H new ATOM 0 HB2 GLN A 40 20.393 10.921 -19.820 1.00 22.15 H new ATOM 0 HB3 GLN A 40 21.848 9.966 -20.022 1.00 22.15 H new ATOM 0 HG2 GLN A 40 22.788 12.595 -20.085 1.00 50.54 H new ATOM 0 HG3 GLN A 40 21.508 12.651 -18.890 1.00 50.54 H new ATOM 0 HE21 GLN A 40 22.244 12.411 -16.877 1.00 21.32 H new ATOM 0 HE22 GLN A 40 23.558 11.337 -16.385 1.00 21.32 H new