USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 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 37 SER OG : rot 50:sc= 0.0801 USER MOD Set 1.2: A 40 GLN : amide:sc= -0.957 K(o=-0.88,f=-1.8) USER MOD Single : A 8 SER OG : rot 108:sc= 1.84 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.847 K(o=-0.85,f=-0.33) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.432 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.617 K(o=-0.62,f=-2.9!) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 35 ASN : amide:sc= -3.55 K(o=-3.6,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 3.347 10.985 -10.227 1.00 44.41 N ATOM 79 CA CYS A 7 3.224 11.816 -11.419 1.00 53.22 C ATOM 80 C CYS A 7 1.834 11.684 -12.033 1.00 54.23 C ATOM 81 O CYS A 7 0.930 11.103 -11.432 1.00 21.44 O ATOM 82 CB CYS A 7 4.287 11.428 -12.449 1.00 60.14 C ATOM 83 SG CYS A 7 5.965 11.263 -11.759 1.00 53.14 S ATOM 0 HA CYS A 7 3.375 12.854 -11.124 1.00 53.22 H new ATOM 0 HB2 CYS A 7 4.001 10.483 -12.912 1.00 60.14 H new ATOM 0 HB3 CYS A 7 4.303 12.178 -13.239 1.00 60.14 H new ATOM 88 N SER A 8 1.668 12.228 -13.235 1.00 23.25 N ATOM 89 CA SER A 8 0.387 12.175 -13.929 1.00 62.23 C ATOM 90 C SER A 8 0.380 11.060 -14.971 1.00 51.23 C ATOM 91 O SER A 8 1.287 10.227 -15.013 1.00 10.24 O ATOM 92 CB SER A 8 0.091 13.517 -14.600 1.00 2.40 C ATOM 93 OG SER A 8 1.104 14.466 -14.314 1.00 65.45 O ATOM 0 H SER A 8 2.406 12.711 -13.748 1.00 23.25 H new ATOM 0 HA SER A 8 -0.389 11.966 -13.193 1.00 62.23 H new ATOM 0 HB2 SER A 8 0.013 13.378 -15.678 1.00 2.40 H new ATOM 0 HB3 SER A 8 -0.872 13.894 -14.256 1.00 2.40 H new ATOM 0 HG SER A 8 1.646 14.617 -15.116 1.00 65.45 H new ATOM 99 N LEU A 9 -0.648 11.051 -15.811 1.00 54.42 N ATOM 100 CA LEU A 9 -0.776 10.039 -16.854 1.00 52.31 C ATOM 101 C LEU A 9 0.269 10.247 -17.944 1.00 64.41 C ATOM 102 O LEU A 9 1.127 9.393 -18.167 1.00 3.44 O ATOM 103 CB LEU A 9 -2.179 10.080 -17.463 1.00 4.11 C ATOM 104 CG LEU A 9 -3.327 10.336 -16.486 1.00 71.24 C ATOM 105 CD1 LEU A 9 -3.755 11.794 -16.536 1.00 3.33 C ATOM 106 CD2 LEU A 9 -4.504 9.423 -16.795 1.00 71.33 C ATOM 0 H LEU A 9 -1.406 11.733 -15.791 1.00 54.42 H new ATOM 0 HA LEU A 9 -0.612 9.062 -16.400 1.00 52.31 H new ATOM 0 HB2 LEU A 9 -2.199 10.857 -18.228 1.00 4.11 H new ATOM 0 HB3 LEU A 9 -2.362 9.131 -17.967 1.00 4.11 H new ATOM 0 HG LEU A 9 -2.976 10.115 -15.478 1.00 71.24 H new ATOM 0 HD11 LEU A 9 -4.573 11.957 -15.834 1.00 3.33 H new ATOM 0 HD12 LEU A 9 -2.912 12.430 -16.265 1.00 3.33 H new ATOM 0 HD13 LEU A 9 -4.087 12.041 -17.544 1.00 3.33 H new ATOM 0 HD21 LEU A 9 -5.312 9.619 -16.090 1.00 71.33 H new ATOM 0 HD22 LEU A 9 -4.854 9.612 -17.810 1.00 71.33 H new ATOM 0 HD23 LEU A 9 -4.190 8.383 -16.707 1.00 71.33 H new ATOM 118 N GLY A 10 0.194 11.390 -18.621 1.00 70.52 N ATOM 119 CA GLY A 10 1.141 11.690 -19.678 1.00 2.22 C ATOM 120 C GLY A 10 2.383 12.390 -19.163 1.00 34.02 C ATOM 121 O GLY A 10 2.824 13.388 -19.734 1.00 70.12 O ATOM 0 H GLY A 10 -0.506 12.113 -18.455 1.00 70.52 H new ATOM 0 HA2 GLY A 10 1.430 10.765 -20.176 1.00 2.22 H new ATOM 0 HA3 GLY A 10 0.658 12.318 -20.427 1.00 2.22 H new ATOM 125 N TYR A 11 2.947 11.869 -18.080 1.00 34.43 N ATOM 126 CA TYR A 11 4.143 12.453 -17.484 1.00 41.14 C ATOM 127 C TYR A 11 5.125 11.367 -17.056 1.00 44.24 C ATOM 128 O TYR A 11 4.733 10.235 -16.775 1.00 34.43 O ATOM 129 CB TYR A 11 3.768 13.320 -16.280 1.00 65.05 C ATOM 130 CG TYR A 11 3.081 14.613 -16.656 1.00 53.35 C ATOM 131 CD1 TYR A 11 1.774 14.616 -17.130 1.00 34.53 C ATOM 132 CD2 TYR A 11 3.737 15.832 -16.537 1.00 60.23 C ATOM 133 CE1 TYR A 11 1.143 15.795 -17.475 1.00 73.24 C ATOM 134 CE2 TYR A 11 3.113 17.015 -16.879 1.00 15.41 C ATOM 135 CZ TYR A 11 1.816 16.992 -17.347 1.00 73.04 C ATOM 136 OH TYR A 11 1.190 18.168 -17.689 1.00 15.42 O ATOM 0 H TYR A 11 2.595 11.043 -17.596 1.00 34.43 H new ATOM 0 HA TYR A 11 4.625 13.077 -18.237 1.00 41.14 H new ATOM 0 HB2 TYR A 11 3.114 12.749 -15.621 1.00 65.05 H new ATOM 0 HB3 TYR A 11 4.670 13.549 -15.713 1.00 65.05 H new ATOM 0 HD1 TYR A 11 1.243 13.681 -17.230 1.00 34.53 H new ATOM 0 HD2 TYR A 11 4.753 15.854 -16.171 1.00 60.23 H new ATOM 0 HE1 TYR A 11 0.128 15.780 -17.843 1.00 73.24 H new ATOM 0 HE2 TYR A 11 3.638 17.954 -16.781 1.00 15.41 H new ATOM 0 HH TYR A 11 1.801 18.919 -17.539 1.00 15.42 H new ATOM 146 N PHE A 12 6.405 11.720 -17.011 1.00 25.13 N ATOM 147 CA PHE A 12 7.445 10.777 -16.618 1.00 45.10 C ATOM 148 C PHE A 12 8.522 11.469 -15.785 1.00 54.04 C ATOM 149 O PHE A 12 8.759 12.671 -15.907 1.00 62.22 O ATOM 150 CB PHE A 12 8.076 10.136 -17.855 1.00 65.12 C ATOM 151 CG PHE A 12 8.860 11.102 -18.698 1.00 55.44 C ATOM 152 CD1 PHE A 12 8.211 11.980 -19.551 1.00 41.40 C ATOM 153 CD2 PHE A 12 10.243 11.131 -18.637 1.00 11.55 C ATOM 154 CE1 PHE A 12 8.929 12.871 -20.328 1.00 12.51 C ATOM 155 CE2 PHE A 12 10.966 12.020 -19.410 1.00 15.31 C ATOM 156 CZ PHE A 12 10.308 12.891 -20.257 1.00 53.05 C ATOM 0 H PHE A 12 6.747 12.653 -17.242 1.00 25.13 H new ATOM 0 HA PHE A 12 6.983 10.000 -16.009 1.00 45.10 H new ATOM 0 HB2 PHE A 12 8.733 9.326 -17.539 1.00 65.12 H new ATOM 0 HB3 PHE A 12 7.290 9.690 -18.464 1.00 65.12 H new ATOM 0 HD1 PHE A 12 7.133 11.969 -19.610 1.00 41.40 H new ATOM 0 HD2 PHE A 12 10.763 10.451 -17.978 1.00 11.55 H new ATOM 0 HE1 PHE A 12 8.412 13.550 -20.989 1.00 12.51 H new ATOM 0 HE2 PHE A 12 12.044 12.034 -19.352 1.00 15.31 H new ATOM 0 HZ PHE A 12 10.871 13.586 -20.862 1.00 53.05 H new ATOM 166 N PRO A 13 9.188 10.692 -14.917 1.00 13.50 N ATOM 167 CA PRO A 13 10.248 11.209 -14.048 1.00 34.42 C ATOM 168 C PRO A 13 11.504 11.584 -14.825 1.00 41.32 C ATOM 169 O PRO A 13 11.577 11.390 -16.040 1.00 11.43 O ATOM 170 CB PRO A 13 10.534 10.037 -13.104 1.00 71.33 C ATOM 171 CG PRO A 13 10.120 8.826 -13.867 1.00 43.30 C ATOM 172 CD PRO A 13 8.956 9.252 -14.719 1.00 20.22 C ATOM 0 HA PRO A 13 9.947 12.124 -13.537 1.00 34.42 H new ATOM 0 HB2 PRO A 13 11.589 9.994 -12.835 1.00 71.33 H new ATOM 0 HB3 PRO A 13 9.972 10.131 -12.175 1.00 71.33 H new ATOM 0 HG2 PRO A 13 10.939 8.454 -14.483 1.00 43.30 H new ATOM 0 HG3 PRO A 13 9.835 8.018 -13.193 1.00 43.30 H new ATOM 0 HD2 PRO A 13 8.934 8.714 -15.667 1.00 20.22 H new ATOM 0 HD3 PRO A 13 8.004 9.063 -14.223 1.00 20.22 H new ATOM 180 N CYS A 14 12.493 12.123 -14.120 1.00 12.23 N ATOM 181 CA CYS A 14 13.746 12.528 -14.744 1.00 22.45 C ATOM 182 C CYS A 14 14.904 11.668 -14.244 1.00 23.11 C ATOM 183 O CYS A 14 15.392 10.790 -14.955 1.00 3.04 O ATOM 184 CB CYS A 14 14.032 14.003 -14.457 1.00 14.22 C ATOM 185 SG CYS A 14 13.133 15.158 -15.541 1.00 41.25 S ATOM 0 H CYS A 14 12.450 12.289 -13.115 1.00 12.23 H new ATOM 0 HA CYS A 14 13.648 12.388 -15.820 1.00 22.45 H new ATOM 0 HB2 CYS A 14 13.772 14.218 -13.420 1.00 14.22 H new ATOM 0 HB3 CYS A 14 15.102 14.182 -14.561 1.00 14.22 H new ATOM 190 N GLY A 15 15.340 11.928 -13.015 1.00 41.21 N ATOM 191 CA GLY A 15 16.437 11.171 -12.440 1.00 52.14 C ATOM 192 C GLY A 15 16.434 11.204 -10.924 1.00 44.43 C ATOM 193 O GLY A 15 15.517 10.689 -10.288 1.00 34.21 O ATOM 0 H GLY A 15 14.953 12.650 -12.407 1.00 41.21 H new ATOM 0 HA2 GLY A 15 16.376 10.136 -12.778 1.00 52.14 H new ATOM 0 HA3 GLY A 15 17.382 11.571 -12.807 1.00 52.14 H new ATOM 197 N ASN A 16 17.464 11.814 -10.346 1.00 72.53 N ATOM 198 CA ASN A 16 17.578 11.910 -8.895 1.00 3.31 C ATOM 199 C ASN A 16 16.299 12.478 -8.286 1.00 72.32 C ATOM 200 O ASN A 16 15.587 11.786 -7.558 1.00 70.24 O ATOM 201 CB ASN A 16 18.771 12.789 -8.514 1.00 42.23 C ATOM 202 CG ASN A 16 20.013 12.457 -9.319 1.00 23.24 C ATOM 203 OD1 ASN A 16 20.588 11.377 -9.177 1.00 53.43 O ATOM 204 ND2 ASN A 16 20.435 13.388 -10.167 1.00 50.23 N ATOM 0 H ASN A 16 18.231 12.249 -10.859 1.00 72.53 H new ATOM 0 HA ASN A 16 17.734 10.906 -8.500 1.00 3.31 H new ATOM 0 HB2 ASN A 16 18.511 13.836 -8.667 1.00 42.23 H new ATOM 0 HB3 ASN A 16 18.985 12.666 -7.452 1.00 42.23 H new ATOM 0 HD21 ASN A 16 21.267 13.222 -10.733 1.00 50.23 H new ATOM 0 HD22 ASN A 16 19.927 14.268 -10.252 1.00 50.23 H new ATOM 211 N ILE A 17 16.015 13.740 -8.590 1.00 52.03 N ATOM 212 CA ILE A 17 14.822 14.399 -8.074 1.00 21.21 C ATOM 213 C ILE A 17 13.555 13.707 -8.566 1.00 52.11 C ATOM 214 O ILE A 17 12.491 13.832 -7.960 1.00 53.13 O ATOM 215 CB ILE A 17 14.775 15.882 -8.486 1.00 21.54 C ATOM 216 CG1 ILE A 17 16.093 16.575 -8.129 1.00 34.30 C ATOM 217 CG2 ILE A 17 13.604 16.582 -7.814 1.00 51.30 C ATOM 218 CD1 ILE A 17 16.118 18.044 -8.482 1.00 45.42 C ATOM 0 H ILE A 17 16.595 14.326 -9.191 1.00 52.03 H new ATOM 0 HA ILE A 17 14.871 14.333 -6.987 1.00 21.21 H new ATOM 0 HB ILE A 17 14.636 15.940 -9.566 1.00 21.54 H new ATOM 0 HG12 ILE A 17 16.275 16.463 -7.060 1.00 34.30 H new ATOM 0 HG13 ILE A 17 16.910 16.072 -8.646 1.00 34.30 H new ATOM 0 HG21 ILE A 17 13.585 17.629 -8.115 1.00 51.30 H new ATOM 0 HG22 ILE A 17 12.673 16.101 -8.113 1.00 51.30 H new ATOM 0 HG23 ILE A 17 13.714 16.518 -6.731 1.00 51.30 H new ATOM 0 HD11 ILE A 17 17.081 18.469 -8.201 1.00 45.42 H new ATOM 0 HD12 ILE A 17 15.968 18.163 -9.555 1.00 45.42 H new ATOM 0 HD13 ILE A 17 15.323 18.561 -7.945 1.00 45.42 H new ATOM 230 N THR A 18 13.679 12.973 -9.668 1.00 55.55 N ATOM 231 CA THR A 18 12.544 12.259 -10.241 1.00 44.54 C ATOM 232 C THR A 18 11.433 13.224 -10.643 1.00 5.25 C ATOM 233 O THR A 18 10.262 12.851 -10.698 1.00 62.22 O ATOM 234 CB THR A 18 11.975 11.223 -9.255 1.00 22.52 C ATOM 235 OG1 THR A 18 12.920 10.974 -8.207 1.00 52.11 O ATOM 236 CG2 THR A 18 11.647 9.920 -9.968 1.00 33.33 C ATOM 0 H THR A 18 14.553 12.858 -10.181 1.00 55.55 H new ATOM 0 HA THR A 18 12.912 11.742 -11.127 1.00 44.54 H new ATOM 0 HB THR A 18 11.057 11.626 -8.828 1.00 22.52 H new ATOM 0 HG1 THR A 18 12.550 10.315 -7.583 1.00 52.11 H new ATOM 0 HG21 THR A 18 11.247 9.204 -9.251 1.00 33.33 H new ATOM 0 HG22 THR A 18 10.907 10.107 -10.746 1.00 33.33 H new ATOM 0 HG23 THR A 18 12.552 9.514 -10.419 1.00 33.33 H new ATOM 244 N LYS A 19 11.809 14.467 -10.924 1.00 41.34 N ATOM 245 CA LYS A 19 10.846 15.487 -11.324 1.00 23.42 C ATOM 246 C LYS A 19 9.975 14.991 -12.474 1.00 23.11 C ATOM 247 O LYS A 19 10.478 14.661 -13.549 1.00 24.31 O ATOM 248 CB LYS A 19 11.571 16.770 -11.734 1.00 50.35 C ATOM 249 CG LYS A 19 10.634 17.905 -12.108 1.00 75.25 C ATOM 250 CD LYS A 19 11.030 19.204 -11.426 1.00 54.12 C ATOM 251 CE LYS A 19 11.844 20.095 -12.352 1.00 60.42 C ATOM 252 NZ LYS A 19 10.984 21.064 -13.085 1.00 62.11 N1+ ATOM 0 H LYS A 19 12.775 14.793 -10.882 1.00 41.34 H new ATOM 0 HA LYS A 19 10.203 15.699 -10.470 1.00 23.42 H new ATOM 0 HB2 LYS A 19 12.211 17.094 -10.913 1.00 50.35 H new ATOM 0 HB3 LYS A 19 12.223 16.554 -12.581 1.00 50.35 H new ATOM 0 HG2 LYS A 19 10.643 18.044 -13.189 1.00 75.25 H new ATOM 0 HG3 LYS A 19 9.614 17.643 -11.828 1.00 75.25 H new ATOM 0 HD2 LYS A 19 10.134 19.735 -11.104 1.00 54.12 H new ATOM 0 HD3 LYS A 19 11.610 18.983 -10.530 1.00 54.12 H new ATOM 0 HE2 LYS A 19 12.589 20.638 -11.771 1.00 60.42 H new ATOM 0 HE3 LYS A 19 12.386 19.477 -13.068 1.00 60.42 H new ATOM 0 HZ1 LYS A 19 11.575 21.653 -13.705 1.00 62.11 H new ATOM 0 HZ2 LYS A 19 10.289 20.546 -13.659 1.00 62.11 H new ATOM 0 HZ3 LYS A 19 10.486 21.671 -12.403 1.00 62.11 H new ATOM 266 N CYS A 20 8.668 14.944 -12.243 1.00 33.22 N ATOM 267 CA CYS A 20 7.727 14.491 -13.260 1.00 15.21 C ATOM 268 C CYS A 20 7.515 15.566 -14.323 1.00 64.31 C ATOM 269 O CYS A 20 7.184 16.709 -14.006 1.00 61.15 O ATOM 270 CB CYS A 20 6.388 14.122 -12.618 1.00 50.11 C ATOM 271 SG CYS A 20 6.540 13.102 -11.116 1.00 52.31 S ATOM 0 H CYS A 20 8.236 15.214 -11.360 1.00 33.22 H new ATOM 0 HA CYS A 20 8.148 13.608 -13.741 1.00 15.21 H new ATOM 0 HB2 CYS A 20 5.852 15.038 -12.370 1.00 50.11 H new ATOM 0 HB3 CYS A 20 5.782 13.586 -13.349 1.00 50.11 H new ATOM 276 N ILE A 21 7.709 15.190 -15.582 1.00 60.25 N ATOM 277 CA ILE A 21 7.538 16.120 -16.692 1.00 11.35 C ATOM 278 C ILE A 21 6.639 15.529 -17.772 1.00 33.21 C ATOM 279 O ILE A 21 6.475 14.313 -17.882 1.00 3.03 O ATOM 280 CB ILE A 21 8.891 16.504 -17.318 1.00 73.13 C ATOM 281 CG1 ILE A 21 9.765 15.261 -17.499 1.00 75.14 C ATOM 282 CG2 ILE A 21 9.601 17.536 -16.456 1.00 40.41 C ATOM 283 CD1 ILE A 21 10.908 15.462 -18.469 1.00 22.52 C ATOM 0 H ILE A 21 7.985 14.248 -15.859 1.00 60.25 H new ATOM 0 HA ILE A 21 7.069 17.015 -16.284 1.00 11.35 H new ATOM 0 HB ILE A 21 8.708 16.943 -18.299 1.00 73.13 H new ATOM 0 HG12 ILE A 21 10.169 14.967 -16.530 1.00 75.14 H new ATOM 0 HG13 ILE A 21 9.143 14.437 -17.849 1.00 75.14 H new ATOM 0 HG21 ILE A 21 10.556 17.797 -16.913 1.00 40.41 H new ATOM 0 HG22 ILE A 21 8.982 18.429 -16.374 1.00 40.41 H new ATOM 0 HG23 ILE A 21 9.775 17.123 -15.462 1.00 40.41 H new ATOM 0 HD11 ILE A 21 11.485 14.540 -18.548 1.00 22.52 H new ATOM 0 HD12 ILE A 21 10.511 15.727 -19.449 1.00 22.52 H new ATOM 0 HD13 ILE A 21 11.553 16.264 -18.110 1.00 22.52 H new ATOM 295 N PRO A 22 6.042 16.407 -18.592 1.00 12.05 N ATOM 296 CA PRO A 22 5.151 15.995 -19.680 1.00 0.13 C ATOM 297 C PRO A 22 5.901 15.300 -20.811 1.00 34.21 C ATOM 298 O PRO A 22 6.986 15.729 -21.204 1.00 11.14 O ATOM 299 CB PRO A 22 4.552 17.317 -20.168 1.00 62.11 C ATOM 300 CG PRO A 22 5.560 18.349 -19.797 1.00 14.11 C ATOM 301 CD PRO A 22 6.192 17.870 -18.519 1.00 14.13 C ATOM 0 HA PRO A 22 4.407 15.272 -19.346 1.00 0.13 H new ATOM 0 HB2 PRO A 22 4.380 17.300 -21.244 1.00 62.11 H new ATOM 0 HB3 PRO A 22 3.590 17.515 -19.695 1.00 62.11 H new ATOM 0 HG2 PRO A 22 6.307 18.465 -20.582 1.00 14.11 H new ATOM 0 HG3 PRO A 22 5.089 19.322 -19.659 1.00 14.11 H new ATOM 0 HD2 PRO A 22 7.240 18.164 -18.454 1.00 14.13 H new ATOM 0 HD3 PRO A 22 5.690 18.282 -17.643 1.00 14.13 H new ATOM 309 N GLN A 23 5.315 14.226 -21.330 1.00 24.11 N ATOM 310 CA GLN A 23 5.930 13.471 -22.417 1.00 1.53 C ATOM 311 C GLN A 23 6.359 14.399 -23.548 1.00 41.54 C ATOM 312 O GLN A 23 7.281 14.090 -24.303 1.00 25.20 O ATOM 313 CB GLN A 23 4.958 12.417 -22.948 1.00 34.35 C ATOM 314 CG GLN A 23 5.342 10.994 -22.575 1.00 70.42 C ATOM 315 CD GLN A 23 4.616 10.498 -21.340 1.00 61.12 C ATOM 316 OE1 GLN A 23 3.387 10.406 -21.323 1.00 64.43 O ATOM 317 NE2 GLN A 23 5.372 10.173 -20.298 1.00 13.34 N ATOM 0 H GLN A 23 4.416 13.859 -21.016 1.00 24.11 H new ATOM 0 HA GLN A 23 6.816 12.972 -22.024 1.00 1.53 H new ATOM 0 HB2 GLN A 23 3.960 12.628 -22.563 1.00 34.35 H new ATOM 0 HB3 GLN A 23 4.905 12.498 -24.034 1.00 34.35 H new ATOM 0 HG2 GLN A 23 5.122 10.331 -23.412 1.00 70.42 H new ATOM 0 HG3 GLN A 23 6.417 10.945 -22.404 1.00 70.42 H new ATOM 0 HE21 GLN A 23 6.386 10.265 -20.355 1.00 13.34 H new ATOM 0 HE22 GLN A 23 4.939 9.832 -19.440 1.00 13.34 H new ATOM 326 N PHE A 24 5.684 15.538 -23.662 1.00 43.20 N ATOM 327 CA PHE A 24 5.994 16.512 -24.704 1.00 35.53 C ATOM 328 C PHE A 24 7.478 16.868 -24.690 1.00 15.52 C ATOM 329 O PHE A 24 8.046 17.245 -25.715 1.00 34.44 O ATOM 330 CB PHE A 24 5.152 17.775 -24.517 1.00 4.23 C ATOM 331 CG PHE A 24 4.870 18.502 -25.800 1.00 42.22 C ATOM 332 CD1 PHE A 24 5.867 19.222 -26.439 1.00 21.44 C ATOM 333 CD2 PHE A 24 3.607 18.465 -26.370 1.00 34.35 C ATOM 334 CE1 PHE A 24 5.609 19.891 -27.620 1.00 52.31 C ATOM 335 CE2 PHE A 24 3.343 19.132 -27.551 1.00 14.44 C ATOM 336 CZ PHE A 24 4.345 19.846 -28.177 1.00 23.15 C ATOM 0 H PHE A 24 4.918 15.810 -23.046 1.00 43.20 H new ATOM 0 HA PHE A 24 5.755 16.065 -25.669 1.00 35.53 H new ATOM 0 HB2 PHE A 24 4.207 17.505 -24.046 1.00 4.23 H new ATOM 0 HB3 PHE A 24 5.668 18.448 -23.833 1.00 4.23 H new ATOM 0 HD1 PHE A 24 6.857 19.261 -26.009 1.00 21.44 H new ATOM 0 HD2 PHE A 24 2.819 17.908 -25.885 1.00 34.35 H new ATOM 0 HE1 PHE A 24 6.395 20.449 -28.108 1.00 52.31 H new ATOM 0 HE2 PHE A 24 2.354 19.095 -27.984 1.00 14.44 H new ATOM 0 HZ PHE A 24 4.142 20.368 -29.100 1.00 23.15 H new ATOM 346 N TRP A 25 8.098 16.747 -23.522 1.00 31.54 N ATOM 347 CA TRP A 25 9.515 17.057 -23.373 1.00 3.12 C ATOM 348 C TRP A 25 10.333 15.786 -23.171 1.00 75.12 C ATOM 349 O TRP A 25 11.266 15.757 -22.369 1.00 4.44 O ATOM 350 CB TRP A 25 9.730 18.008 -22.195 1.00 4.04 C ATOM 351 CG TRP A 25 8.734 19.128 -22.147 1.00 62.23 C ATOM 352 CD1 TRP A 25 8.003 19.619 -23.190 1.00 2.14 C ATOM 353 CD2 TRP A 25 8.363 19.895 -20.996 1.00 43.32 C ATOM 354 NE1 TRP A 25 7.199 20.647 -22.757 1.00 43.22 N ATOM 355 CE2 TRP A 25 7.401 20.834 -21.416 1.00 50.22 C ATOM 356 CE3 TRP A 25 8.748 19.878 -19.654 1.00 11.13 C ATOM 357 CZ2 TRP A 25 6.821 21.748 -20.539 1.00 45.03 C ATOM 358 CZ3 TRP A 25 8.171 20.786 -18.785 1.00 30.53 C ATOM 359 CH2 TRP A 25 7.216 21.709 -19.230 1.00 1.02 C ATOM 0 H TRP A 25 7.642 16.436 -22.664 1.00 31.54 H new ATOM 0 HA TRP A 25 9.852 17.542 -24.289 1.00 3.12 H new ATOM 0 HB2 TRP A 25 9.675 17.442 -21.265 1.00 4.04 H new ATOM 0 HB3 TRP A 25 10.735 18.427 -22.254 1.00 4.04 H new ATOM 0 HD1 TRP A 25 8.049 19.254 -24.205 1.00 2.14 H new ATOM 0 HE1 TRP A 25 6.556 21.183 -23.340 1.00 43.22 H new ATOM 0 HE3 TRP A 25 9.483 19.169 -19.301 1.00 11.13 H new ATOM 0 HZ2 TRP A 25 6.086 22.462 -20.880 1.00 45.03 H new ATOM 0 HZ3 TRP A 25 8.462 20.783 -17.745 1.00 30.53 H new ATOM 0 HH2 TRP A 25 6.783 22.404 -18.526 1.00 1.02 H new ATOM 370 N ARG A 26 9.976 14.735 -23.903 1.00 51.40 N ATOM 371 CA ARG A 26 10.676 13.461 -23.802 1.00 22.41 C ATOM 372 C ARG A 26 11.602 13.253 -24.998 1.00 33.42 C ATOM 373 O ARG A 26 11.157 13.241 -26.146 1.00 65.12 O ATOM 374 CB ARG A 26 9.673 12.309 -23.715 1.00 34.42 C ATOM 375 CG ARG A 26 10.299 10.985 -23.308 1.00 63.30 C ATOM 376 CD ARG A 26 9.530 10.330 -22.172 1.00 53.15 C ATOM 377 NE ARG A 26 9.279 8.914 -22.426 1.00 22.42 N ATOM 378 CZ ARG A 26 10.202 7.968 -22.287 1.00 75.43 C ATOM 379 NH1 ARG A 26 11.428 8.286 -21.898 1.00 71.44 N1+ ATOM 380 NH2 ARG A 26 9.896 6.700 -22.537 1.00 5.25 N ATOM 0 H ARG A 26 9.206 14.741 -24.572 1.00 51.40 H new ATOM 0 HA ARG A 26 11.280 13.478 -22.895 1.00 22.41 H new ATOM 0 HB2 ARG A 26 8.895 12.569 -22.997 1.00 34.42 H new ATOM 0 HB3 ARG A 26 9.186 12.189 -24.683 1.00 34.42 H new ATOM 0 HG2 ARG A 26 10.323 10.314 -24.167 1.00 63.30 H new ATOM 0 HG3 ARG A 26 11.332 11.149 -23.002 1.00 63.30 H new ATOM 0 HD2 ARG A 26 10.092 10.438 -21.244 1.00 53.15 H new ATOM 0 HD3 ARG A 26 8.581 10.847 -22.031 1.00 53.15 H new ATOM 0 HE ARG A 26 8.345 8.636 -22.726 1.00 22.42 H new ATOM 0 HH11 ARG A 26 11.665 9.259 -21.704 1.00 71.44 H new ATOM 0 HH12 ARG A 26 12.134 7.558 -21.792 1.00 71.44 H new ATOM 0 HH21 ARG A 26 8.953 6.452 -22.836 1.00 5.25 H new ATOM 0 HH22 ARG A 26 10.604 5.974 -22.430 1.00 5.25 H new ATOM 394 N CYS A 27 12.891 13.090 -24.719 1.00 42.23 N ATOM 395 CA CYS A 27 13.880 12.884 -25.770 1.00 4.30 C ATOM 396 C CYS A 27 13.712 13.912 -26.885 1.00 52.54 C ATOM 397 O CYS A 27 13.887 13.600 -28.063 1.00 1.51 O ATOM 398 CB CYS A 27 13.760 11.471 -26.344 1.00 74.51 C ATOM 399 SG CYS A 27 14.417 10.167 -25.253 1.00 11.52 S ATOM 0 H CYS A 27 13.275 13.097 -23.774 1.00 42.23 H new ATOM 0 HA CYS A 27 14.870 13.008 -25.330 1.00 4.30 H new ATOM 0 HB2 CYS A 27 12.710 11.262 -26.551 1.00 74.51 H new ATOM 0 HB3 CYS A 27 14.287 11.432 -27.298 1.00 74.51 H new ATOM 0 HG CYS A 27 14.269 9.008 -25.824 1.00 11.52 H new ATOM 404 N ASP A 28 13.371 15.139 -26.504 1.00 1.22 N ATOM 405 CA ASP A 28 13.181 16.214 -27.471 1.00 52.21 C ATOM 406 C ASP A 28 14.488 16.962 -27.716 1.00 53.33 C ATOM 407 O ASP A 28 14.754 17.419 -28.827 1.00 31.23 O ATOM 408 CB ASP A 28 12.107 17.186 -26.979 1.00 4.43 C ATOM 409 CG ASP A 28 12.697 18.410 -26.307 1.00 31.34 C ATOM 410 OD1 ASP A 28 13.164 19.315 -27.028 1.00 40.10 O1- ATOM 411 OD2 ASP A 28 12.694 18.461 -25.058 1.00 62.24 O ATOM 0 H ASP A 28 13.221 15.413 -25.533 1.00 1.22 H new ATOM 0 HA ASP A 28 12.856 15.770 -28.412 1.00 52.21 H new ATOM 0 HB2 ASP A 28 11.491 17.499 -27.822 1.00 4.43 H new ATOM 0 HB3 ASP A 28 11.450 16.672 -26.278 1.00 4.43 H new ATOM 416 N GLY A 29 15.299 17.085 -26.670 1.00 71.31 N ATOM 417 CA GLY A 29 16.567 17.779 -26.793 1.00 1.22 C ATOM 418 C GLY A 29 16.648 19.002 -25.900 1.00 14.41 C ATOM 419 O GLY A 29 17.149 20.047 -26.314 1.00 14.55 O ATOM 0 H GLY A 29 15.100 16.716 -25.740 1.00 71.31 H new ATOM 0 HA2 GLY A 29 17.378 17.095 -26.542 1.00 1.22 H new ATOM 0 HA3 GLY A 29 16.714 18.080 -27.830 1.00 1.22 H new ATOM 423 N GLN A 30 16.151 18.871 -24.674 1.00 33.35 N ATOM 424 CA GLN A 30 16.167 19.975 -23.722 1.00 12.32 C ATOM 425 C GLN A 30 16.607 19.498 -22.342 1.00 23.05 C ATOM 426 O GLN A 30 16.322 18.369 -21.944 1.00 53.03 O ATOM 427 CB GLN A 30 14.783 20.620 -23.635 1.00 2.44 C ATOM 428 CG GLN A 30 14.588 21.777 -24.602 1.00 71.02 C ATOM 429 CD GLN A 30 13.202 22.386 -24.513 1.00 24.10 C ATOM 430 OE1 GLN A 30 12.209 21.676 -24.349 1.00 24.14 O ATOM 431 NE2 GLN A 30 13.129 23.708 -24.620 1.00 53.04 N ATOM 0 H GLN A 30 15.733 18.012 -24.317 1.00 33.35 H new ATOM 0 HA GLN A 30 16.884 20.716 -24.075 1.00 12.32 H new ATOM 0 HB2 GLN A 30 14.025 19.862 -23.832 1.00 2.44 H new ATOM 0 HB3 GLN A 30 14.621 20.977 -22.618 1.00 2.44 H new ATOM 0 HG2 GLN A 30 15.332 22.546 -24.397 1.00 71.02 H new ATOM 0 HG3 GLN A 30 14.763 21.428 -25.620 1.00 71.02 H new ATOM 0 HE21 GLN A 30 13.978 24.256 -24.755 1.00 53.04 H new ATOM 0 HE22 GLN A 30 12.224 24.175 -24.567 1.00 53.04 H new ATOM 440 N VAL A 31 17.305 20.367 -21.616 1.00 34.21 N ATOM 441 CA VAL A 31 17.783 20.034 -20.279 1.00 31.10 C ATOM 442 C VAL A 31 16.733 20.357 -19.222 1.00 64.13 C ATOM 443 O VAL A 31 17.027 20.381 -18.027 1.00 1.41 O ATOM 444 CB VAL A 31 19.082 20.791 -19.944 1.00 44.04 C ATOM 445 CG1 VAL A 31 19.769 20.167 -18.740 1.00 32.13 C ATOM 446 CG2 VAL A 31 20.012 20.811 -21.148 1.00 24.51 C ATOM 0 H VAL A 31 17.551 21.305 -21.931 1.00 34.21 H new ATOM 0 HA VAL A 31 17.982 18.962 -20.272 1.00 31.10 H new ATOM 0 HB VAL A 31 18.827 21.821 -19.693 1.00 44.04 H new ATOM 0 HG11 VAL A 31 20.685 20.715 -18.519 1.00 32.13 H new ATOM 0 HG12 VAL A 31 19.103 20.210 -17.878 1.00 32.13 H new ATOM 0 HG13 VAL A 31 20.013 19.127 -18.958 1.00 32.13 H new ATOM 0 HG21 VAL A 31 20.925 21.350 -20.894 1.00 24.51 H new ATOM 0 HG22 VAL A 31 20.261 19.789 -21.432 1.00 24.51 H new ATOM 0 HG23 VAL A 31 19.517 21.309 -21.982 1.00 24.51 H new ATOM 456 N ASP A 32 15.508 20.605 -19.671 1.00 54.12 N ATOM 457 CA ASP A 32 14.411 20.925 -18.765 1.00 1.44 C ATOM 458 C ASP A 32 14.500 20.093 -17.490 1.00 34.51 C ATOM 459 O ASP A 32 14.271 20.595 -16.390 1.00 13.24 O ATOM 460 CB ASP A 32 13.066 20.687 -19.452 1.00 31.10 C ATOM 461 CG ASP A 32 13.012 21.286 -20.844 1.00 5.15 C ATOM 462 OD1 ASP A 32 13.419 22.457 -21.001 1.00 1.20 O ATOM 463 OD2 ASP A 32 12.565 20.585 -21.774 1.00 40.04 O1- ATOM 0 H ASP A 32 15.249 20.591 -20.658 1.00 54.12 H new ATOM 0 HA ASP A 32 14.490 21.978 -18.497 1.00 1.44 H new ATOM 0 HB2 ASP A 32 12.877 19.615 -19.513 1.00 31.10 H new ATOM 0 HB3 ASP A 32 12.270 21.116 -18.844 1.00 31.10 H new ATOM 468 N CYS A 33 14.831 18.815 -17.646 1.00 2.15 N ATOM 469 CA CYS A 33 14.949 17.911 -16.507 1.00 63.33 C ATOM 470 C CYS A 33 15.842 18.511 -15.426 1.00 20.13 C ATOM 471 O CYS A 33 16.515 19.517 -15.649 1.00 40.21 O ATOM 472 CB CYS A 33 15.511 16.561 -16.959 1.00 30.13 C ATOM 473 SG CYS A 33 14.241 15.297 -17.283 1.00 75.23 S ATOM 0 H CYS A 33 15.022 18.382 -18.550 1.00 2.15 H new ATOM 0 HA CYS A 33 13.954 17.761 -16.088 1.00 63.33 H new ATOM 0 HB2 CYS A 33 16.100 16.709 -17.864 1.00 30.13 H new ATOM 0 HB3 CYS A 33 16.192 16.189 -16.194 1.00 30.13 H new ATOM 478 N ASP A 34 15.844 17.885 -14.254 1.00 54.33 N ATOM 479 CA ASP A 34 16.654 18.356 -13.137 1.00 1.33 C ATOM 480 C ASP A 34 18.048 17.737 -13.178 1.00 72.03 C ATOM 481 O ASP A 34 19.007 18.308 -12.663 1.00 4.04 O ATOM 482 CB ASP A 34 15.974 18.023 -11.809 1.00 22.25 C ATOM 483 CG ASP A 34 14.932 19.052 -11.417 1.00 13.50 C ATOM 484 OD1 ASP A 34 15.167 20.255 -11.656 1.00 22.33 O ATOM 485 OD2 ASP A 34 13.881 18.654 -10.874 1.00 13.42 O1- ATOM 0 H ASP A 34 15.294 17.050 -14.053 1.00 54.33 H new ATOM 0 HA ASP A 34 16.753 19.438 -13.224 1.00 1.33 H new ATOM 0 HB2 ASP A 34 15.503 17.043 -11.881 1.00 22.25 H new ATOM 0 HB3 ASP A 34 16.728 17.957 -11.025 1.00 22.25 H new ATOM 490 N ASN A 35 18.150 16.563 -13.794 1.00 5.44 N ATOM 491 CA ASN A 35 19.426 15.865 -13.901 1.00 3.40 C ATOM 492 C ASN A 35 19.865 15.753 -15.359 1.00 14.23 C ATOM 493 O ASN A 35 20.989 15.350 -15.650 1.00 24.21 O ATOM 494 CB ASN A 35 19.323 14.471 -13.280 1.00 11.12 C ATOM 495 CG ASN A 35 17.888 13.988 -13.181 1.00 32.52 C ATOM 496 OD1 ASN A 35 17.337 13.446 -14.139 1.00 42.12 O ATOM 497 ND2 ASN A 35 17.277 14.182 -12.018 1.00 21.01 N ATOM 0 H ASN A 35 17.365 16.076 -14.226 1.00 5.44 H new ATOM 0 HA ASN A 35 20.174 16.443 -13.358 1.00 3.40 H new ATOM 0 HB2 ASN A 35 19.901 13.766 -13.878 1.00 11.12 H new ATOM 0 HB3 ASN A 35 19.768 14.485 -12.285 1.00 11.12 H new ATOM 0 HD21 ASN A 35 16.312 13.877 -11.892 1.00 21.01 H new ATOM 0 HD22 ASN A 35 17.773 14.636 -11.251 1.00 21.01 H new ATOM 504 N GLY A 36 18.966 16.113 -16.270 1.00 61.51 N ATOM 505 CA GLY A 36 19.278 16.045 -17.686 1.00 11.44 C ATOM 506 C GLY A 36 19.103 14.650 -18.252 1.00 65.32 C ATOM 507 O GLY A 36 19.668 14.322 -19.297 1.00 0.04 O ATOM 0 H GLY A 36 18.028 16.450 -16.053 1.00 61.51 H new ATOM 0 HA2 GLY A 36 18.636 16.738 -18.230 1.00 11.44 H new ATOM 0 HA3 GLY A 36 20.306 16.372 -17.845 1.00 11.44 H new ATOM 511 N SER A 37 18.322 13.827 -17.562 1.00 64.55 N ATOM 512 CA SER A 37 18.080 12.456 -18.001 1.00 2.15 C ATOM 513 C SER A 37 17.324 12.436 -19.326 1.00 34.55 C ATOM 514 O SER A 37 17.459 11.501 -20.115 1.00 53.12 O ATOM 515 CB SER A 37 17.290 11.691 -16.937 1.00 12.32 C ATOM 516 OG SER A 37 17.220 10.311 -17.249 1.00 22.51 O ATOM 0 H SER A 37 17.846 14.084 -16.697 1.00 64.55 H new ATOM 0 HA SER A 37 19.045 11.970 -18.146 1.00 2.15 H new ATOM 0 HB2 SER A 37 17.762 11.824 -15.964 1.00 12.32 H new ATOM 0 HB3 SER A 37 16.283 12.102 -16.862 1.00 12.32 H new ATOM 0 HG SER A 37 18.117 9.977 -17.457 1.00 22.51 H new ATOM 522 N ASP A 38 16.528 13.472 -19.561 1.00 53.23 N ATOM 523 CA ASP A 38 15.750 13.575 -20.791 1.00 51.20 C ATOM 524 C ASP A 38 16.665 13.634 -22.009 1.00 44.12 C ATOM 525 O ASP A 38 16.239 13.362 -23.131 1.00 45.44 O ATOM 526 CB ASP A 38 14.854 14.814 -20.750 1.00 70.23 C ATOM 527 CG ASP A 38 15.578 16.036 -20.220 1.00 61.34 C ATOM 528 OD1 ASP A 38 16.826 16.047 -20.254 1.00 62.20 O ATOM 529 OD2 ASP A 38 14.897 16.982 -19.774 1.00 72.21 O1- ATOM 0 H ASP A 38 16.404 14.253 -18.917 1.00 53.23 H new ATOM 0 HA ASP A 38 15.124 12.686 -20.872 1.00 51.20 H new ATOM 0 HB2 ASP A 38 14.482 15.023 -21.753 1.00 70.23 H new ATOM 0 HB3 ASP A 38 13.986 14.610 -20.124 1.00 70.23 H new ATOM 534 N GLU A 39 17.925 13.993 -21.781 1.00 73.41 N ATOM 535 CA GLU A 39 18.900 14.089 -22.861 1.00 53.21 C ATOM 536 C GLU A 39 20.097 13.181 -22.596 1.00 22.23 C ATOM 537 O GLU A 39 21.240 13.550 -22.866 1.00 2.11 O ATOM 538 CB GLU A 39 19.369 15.536 -23.027 1.00 32.33 C ATOM 539 CG GLU A 39 18.232 16.543 -23.074 1.00 51.33 C ATOM 540 CD GLU A 39 17.015 16.014 -23.807 1.00 13.50 C ATOM 541 OE1 GLU A 39 17.191 15.390 -24.875 1.00 12.41 O ATOM 542 OE2 GLU A 39 15.887 16.223 -23.314 1.00 1.35 O1- ATOM 0 H GLU A 39 18.294 14.222 -20.858 1.00 73.41 H new ATOM 0 HA GLU A 39 18.417 13.764 -23.782 1.00 53.21 H new ATOM 0 HB2 GLU A 39 20.034 15.790 -22.202 1.00 32.33 H new ATOM 0 HB3 GLU A 39 19.953 15.617 -23.944 1.00 32.33 H new ATOM 0 HG2 GLU A 39 17.949 16.814 -22.057 1.00 51.33 H new ATOM 0 HG3 GLU A 39 18.578 17.454 -23.562 1.00 51.33 H new ATOM 549 N GLN A 40 19.825 11.993 -22.066 1.00 24.15 N ATOM 550 CA GLN A 40 20.881 11.033 -21.763 1.00 41.31 C ATOM 551 C GLN A 40 20.975 9.966 -22.850 1.00 13.45 C ATOM 552 O GLN A 40 20.624 8.808 -22.627 1.00 60.21 O ATOM 553 CB GLN A 40 20.627 10.375 -20.406 1.00 61.11 C ATOM 554 CG GLN A 40 21.266 11.115 -19.242 1.00 23.40 C ATOM 555 CD GLN A 40 21.031 10.426 -17.912 1.00 14.20 C ATOM 556 OE1 GLN A 40 20.273 9.460 -17.827 1.00 35.20 O ATOM 557 NE2 GLN A 40 21.681 10.921 -16.866 1.00 73.30 N ATOM 0 H GLN A 40 18.884 11.672 -21.838 1.00 24.15 H new ATOM 0 HA GLN A 40 21.828 11.572 -21.726 1.00 41.31 H new ATOM 0 HB2 GLN A 40 19.552 10.310 -20.238 1.00 61.11 H new ATOM 0 HB3 GLN A 40 21.008 9.354 -20.430 1.00 61.11 H new ATOM 0 HG2 GLN A 40 22.338 11.203 -19.417 1.00 23.40 H new ATOM 0 HG3 GLN A 40 20.867 12.128 -19.197 1.00 23.40 H new ATOM 0 HE21 GLN A 40 22.300 11.724 -16.983 1.00 73.30 H new ATOM 0 HE22 GLN A 40 21.562 10.499 -15.945 1.00 73.30 H new