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 3:sc= 0.921! USER MOD Set 1.2: A 40 GLN : amide:sc= -1.27 K(o=-0.35,f=-1) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.94! K(o=-1.9!,f=0.26) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.303 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -2.1 K(o=-2.1,f=-3.9!) USER MOD Single : A 27 CYS SG : rot -52:sc= -0.164 USER MOD Single : A 30 GLN : amide:sc= -2.31 K(o=-2.3,f=-5!) USER MOD Single : A 35 ASN : amide:sc= -4.41 K(o=-4.4,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 4.066 10.492 -10.600 1.00 71.04 N ATOM 79 CA CYS A 7 3.783 11.430 -11.680 1.00 42.40 C ATOM 80 C CYS A 7 2.346 11.280 -12.168 1.00 71.11 C ATOM 81 O CYS A 7 1.537 10.589 -11.548 1.00 55.41 O ATOM 82 CB CYS A 7 4.754 11.210 -12.842 1.00 31.53 C ATOM 83 SG CYS A 7 6.510 11.231 -12.358 1.00 70.55 S ATOM 0 HA CYS A 7 3.913 12.441 -11.293 1.00 42.40 H new ATOM 0 HB2 CYS A 7 4.529 10.253 -13.313 1.00 31.53 H new ATOM 0 HB3 CYS A 7 4.586 11.982 -13.593 1.00 31.53 H new ATOM 88 N SER A 8 2.035 11.931 -13.285 1.00 63.33 N ATOM 89 CA SER A 8 0.694 11.872 -13.855 1.00 53.12 C ATOM 90 C SER A 8 0.643 10.895 -15.025 1.00 60.25 C ATOM 91 O SER A 8 1.618 10.199 -15.311 1.00 62.30 O ATOM 92 CB SER A 8 0.253 13.262 -14.319 1.00 11.24 C ATOM 93 OG SER A 8 -0.701 13.818 -13.430 1.00 60.14 O ATOM 0 H SER A 8 2.693 12.505 -13.813 1.00 63.33 H new ATOM 0 HA SER A 8 0.012 11.521 -13.080 1.00 53.12 H new ATOM 0 HB2 SER A 8 1.120 13.919 -14.384 1.00 11.24 H new ATOM 0 HB3 SER A 8 -0.173 13.196 -15.320 1.00 11.24 H new ATOM 0 HG SER A 8 -0.965 14.707 -13.748 1.00 60.14 H new ATOM 99 N LEU A 9 -0.501 10.847 -15.699 1.00 34.11 N ATOM 100 CA LEU A 9 -0.681 9.955 -16.839 1.00 24.34 C ATOM 101 C LEU A 9 0.212 10.371 -18.003 1.00 43.23 C ATOM 102 O LEU A 9 0.994 9.572 -18.516 1.00 20.04 O ATOM 103 CB LEU A 9 -2.146 9.949 -17.281 1.00 4.34 C ATOM 104 CG LEU A 9 -2.834 11.313 -17.339 1.00 12.03 C ATOM 105 CD1 LEU A 9 -3.164 11.683 -18.777 1.00 3.53 C ATOM 106 CD2 LEU A 9 -4.093 11.312 -16.486 1.00 24.42 C ATOM 0 H LEU A 9 -1.318 11.415 -15.476 1.00 34.11 H new ATOM 0 HA LEU A 9 -0.397 8.949 -16.530 1.00 24.34 H new ATOM 0 HB2 LEU A 9 -2.205 9.492 -18.269 1.00 4.34 H new ATOM 0 HB3 LEU A 9 -2.708 9.310 -16.600 1.00 4.34 H new ATOM 0 HG LEU A 9 -2.149 12.061 -16.940 1.00 12.03 H new ATOM 0 HD11 LEU A 9 -3.653 12.657 -18.799 1.00 3.53 H new ATOM 0 HD12 LEU A 9 -2.245 11.725 -19.362 1.00 3.53 H new ATOM 0 HD13 LEU A 9 -3.830 10.932 -19.202 1.00 3.53 H new ATOM 0 HD21 LEU A 9 -4.569 12.291 -16.539 1.00 24.42 H new ATOM 0 HD22 LEU A 9 -4.782 10.552 -16.855 1.00 24.42 H new ATOM 0 HD23 LEU A 9 -3.831 11.092 -15.451 1.00 24.42 H new ATOM 118 N GLY A 10 0.090 11.630 -18.415 1.00 2.30 N ATOM 119 CA GLY A 10 0.894 12.131 -19.515 1.00 22.25 C ATOM 120 C GLY A 10 2.188 12.765 -19.045 1.00 2.33 C ATOM 121 O GLY A 10 2.623 13.780 -19.588 1.00 12.15 O ATOM 0 H GLY A 10 -0.551 12.311 -18.007 1.00 2.30 H new ATOM 0 HA2 GLY A 10 1.121 11.312 -20.198 1.00 22.25 H new ATOM 0 HA3 GLY A 10 0.317 12.865 -20.078 1.00 22.25 H new ATOM 125 N TYR A 11 2.804 12.168 -18.030 1.00 61.12 N ATOM 126 CA TYR A 11 4.054 12.683 -17.485 1.00 21.40 C ATOM 127 C TYR A 11 4.995 11.543 -17.109 1.00 23.10 C ATOM 128 O TYR A 11 4.563 10.410 -16.896 1.00 23.12 O ATOM 129 CB TYR A 11 3.778 13.556 -16.259 1.00 71.45 C ATOM 130 CG TYR A 11 2.967 14.794 -16.568 1.00 31.11 C ATOM 131 CD1 TYR A 11 1.596 14.715 -16.778 1.00 31.31 C ATOM 132 CD2 TYR A 11 3.571 16.042 -16.651 1.00 1.42 C ATOM 133 CE1 TYR A 11 0.850 15.843 -17.061 1.00 51.23 C ATOM 134 CE2 TYR A 11 2.833 17.176 -16.932 1.00 42.04 C ATOM 135 CZ TYR A 11 1.473 17.072 -17.136 1.00 63.23 C ATOM 136 OH TYR A 11 0.736 18.198 -17.418 1.00 34.42 O ATOM 0 H TYR A 11 2.458 11.327 -17.568 1.00 61.12 H new ATOM 0 HA TYR A 11 4.534 13.288 -18.254 1.00 21.40 H new ATOM 0 HB2 TYR A 11 3.250 12.963 -15.512 1.00 71.45 H new ATOM 0 HB3 TYR A 11 4.728 13.855 -15.815 1.00 71.45 H new ATOM 0 HD1 TYR A 11 1.105 13.755 -16.719 1.00 31.31 H new ATOM 0 HD2 TYR A 11 4.636 16.128 -16.493 1.00 1.42 H new ATOM 0 HE1 TYR A 11 -0.215 15.763 -17.223 1.00 51.23 H new ATOM 0 HE2 TYR A 11 3.319 18.139 -16.992 1.00 42.04 H new ATOM 0 HH TYR A 11 1.326 18.980 -17.433 1.00 34.42 H new ATOM 146 N PHE A 12 6.286 11.852 -17.030 1.00 63.30 N ATOM 147 CA PHE A 12 7.291 10.854 -16.681 1.00 32.44 C ATOM 148 C PHE A 12 8.380 11.464 -15.804 1.00 65.31 C ATOM 149 O PHE A 12 8.665 12.659 -15.867 1.00 2.12 O ATOM 150 CB PHE A 12 7.911 10.260 -17.946 1.00 61.34 C ATOM 151 CG PHE A 12 8.599 11.277 -18.811 1.00 52.32 C ATOM 152 CD1 PHE A 12 7.863 12.192 -19.545 1.00 73.24 C ATOM 153 CD2 PHE A 12 9.982 11.317 -18.890 1.00 42.14 C ATOM 154 CE1 PHE A 12 8.493 13.130 -20.343 1.00 22.12 C ATOM 155 CE2 PHE A 12 10.617 12.253 -19.685 1.00 40.54 C ATOM 156 CZ PHE A 12 9.872 13.159 -20.413 1.00 30.12 C ATOM 0 H PHE A 12 6.660 12.785 -17.203 1.00 63.30 H new ATOM 0 HA PHE A 12 6.799 10.060 -16.119 1.00 32.44 H new ATOM 0 HB2 PHE A 12 8.629 9.491 -17.662 1.00 61.34 H new ATOM 0 HB3 PHE A 12 7.131 9.769 -18.527 1.00 61.34 H new ATOM 0 HD1 PHE A 12 6.784 12.173 -19.494 1.00 73.24 H new ATOM 0 HD2 PHE A 12 10.570 10.609 -18.324 1.00 42.14 H new ATOM 0 HE1 PHE A 12 7.908 13.838 -20.910 1.00 22.12 H new ATOM 0 HE2 PHE A 12 11.696 12.275 -19.737 1.00 40.54 H new ATOM 0 HZ PHE A 12 10.367 13.889 -21.036 1.00 30.12 H new ATOM 166 N PRO A 13 9.004 10.623 -14.966 1.00 42.13 N ATOM 167 CA PRO A 13 10.073 11.055 -14.060 1.00 32.00 C ATOM 168 C PRO A 13 11.353 11.418 -14.805 1.00 33.23 C ATOM 169 O PRO A 13 11.522 11.071 -15.974 1.00 44.24 O ATOM 170 CB PRO A 13 10.300 9.831 -13.170 1.00 52.44 C ATOM 171 CG PRO A 13 9.851 8.674 -13.994 1.00 74.31 C ATOM 172 CD PRO A 13 8.716 9.184 -14.839 1.00 35.34 C ATOM 0 HA PRO A 13 9.801 11.955 -13.508 1.00 32.00 H new ATOM 0 HB2 PRO A 13 11.349 9.734 -12.890 1.00 52.44 H new ATOM 0 HB3 PRO A 13 9.729 9.903 -12.245 1.00 52.44 H new ATOM 0 HG2 PRO A 13 10.664 8.299 -14.617 1.00 74.31 H new ATOM 0 HG3 PRO A 13 9.526 7.847 -13.362 1.00 74.31 H new ATOM 0 HD2 PRO A 13 8.687 8.693 -15.812 1.00 35.34 H new ATOM 0 HD3 PRO A 13 7.751 9.008 -14.364 1.00 35.34 H new ATOM 180 N CYS A 14 12.251 12.119 -14.120 1.00 51.34 N ATOM 181 CA CYS A 14 13.516 12.530 -14.717 1.00 63.43 C ATOM 182 C CYS A 14 14.665 11.664 -14.207 1.00 34.52 C ATOM 183 O CYS A 14 15.234 10.867 -14.951 1.00 65.22 O ATOM 184 CB CYS A 14 13.796 14.001 -14.408 1.00 2.32 C ATOM 185 SG CYS A 14 12.891 15.169 -15.472 1.00 13.45 S ATOM 0 H CYS A 14 12.126 12.414 -13.152 1.00 51.34 H new ATOM 0 HA CYS A 14 13.438 12.401 -15.797 1.00 63.43 H new ATOM 0 HB2 CYS A 14 13.537 14.198 -13.368 1.00 2.32 H new ATOM 0 HB3 CYS A 14 14.865 14.186 -14.511 1.00 2.32 H new ATOM 190 N GLY A 15 14.999 11.827 -12.930 1.00 41.11 N ATOM 191 CA GLY A 15 16.077 11.054 -12.341 1.00 54.13 C ATOM 192 C GLY A 15 16.061 11.098 -10.826 1.00 64.43 C ATOM 193 O GLY A 15 15.084 10.693 -10.197 1.00 24.31 O ATOM 0 H GLY A 15 14.542 12.480 -12.293 1.00 41.11 H new ATOM 0 HA2 GLY A 15 16.000 10.018 -12.672 1.00 54.13 H new ATOM 0 HA3 GLY A 15 17.032 11.434 -12.702 1.00 54.13 H new ATOM 197 N ASN A 16 17.147 11.588 -10.238 1.00 4.53 N ATOM 198 CA ASN A 16 17.256 11.680 -8.786 1.00 75.33 C ATOM 199 C ASN A 16 16.141 12.550 -8.213 1.00 10.22 C ATOM 200 O ASN A 16 15.415 12.131 -7.310 1.00 62.32 O ATOM 201 CB ASN A 16 18.619 12.251 -8.391 1.00 73.11 C ATOM 202 CG ASN A 16 19.749 11.685 -9.229 1.00 34.51 C ATOM 203 OD1 ASN A 16 20.407 10.723 -8.834 1.00 42.51 O ATOM 204 ND2 ASN A 16 19.977 12.280 -10.394 1.00 74.10 N ATOM 0 H ASN A 16 17.965 11.928 -10.744 1.00 4.53 H new ATOM 0 HA ASN A 16 17.158 10.676 -8.374 1.00 75.33 H new ATOM 0 HB2 ASN A 16 18.600 13.336 -8.497 1.00 73.11 H new ATOM 0 HB3 ASN A 16 18.808 12.037 -7.339 1.00 73.11 H new ATOM 0 HD21 ASN A 16 20.723 11.942 -11.002 1.00 74.10 H new ATOM 0 HD22 ASN A 16 19.406 13.075 -10.681 1.00 74.10 H new ATOM 211 N ILE A 17 16.012 13.762 -8.742 1.00 20.32 N ATOM 212 CA ILE A 17 14.985 14.689 -8.283 1.00 51.41 C ATOM 213 C ILE A 17 13.589 14.118 -8.506 1.00 21.53 C ATOM 214 O ILE A 17 12.616 14.574 -7.904 1.00 14.01 O ATOM 215 CB ILE A 17 15.092 16.047 -9.003 1.00 21.31 C ATOM 216 CG1 ILE A 17 16.538 16.548 -8.982 1.00 73.51 C ATOM 217 CG2 ILE A 17 14.165 17.065 -8.354 1.00 65.22 C ATOM 218 CD1 ILE A 17 17.144 16.584 -7.597 1.00 43.34 C ATOM 0 H ILE A 17 16.605 14.125 -9.488 1.00 20.32 H new ATOM 0 HA ILE A 17 15.148 14.837 -7.215 1.00 51.41 H new ATOM 0 HB ILE A 17 14.787 15.916 -10.041 1.00 21.31 H new ATOM 0 HG12 ILE A 17 17.146 15.906 -9.619 1.00 73.51 H new ATOM 0 HG13 ILE A 17 16.574 17.549 -9.412 1.00 73.51 H new ATOM 0 HG21 ILE A 17 14.252 18.019 -8.874 1.00 65.22 H new ATOM 0 HG22 ILE A 17 13.136 16.711 -8.415 1.00 65.22 H new ATOM 0 HG23 ILE A 17 14.443 17.195 -7.308 1.00 65.22 H new ATOM 0 HD11 ILE A 17 18.169 16.949 -7.658 1.00 43.34 H new ATOM 0 HD12 ILE A 17 16.559 17.249 -6.961 1.00 43.34 H new ATOM 0 HD13 ILE A 17 17.141 15.580 -7.172 1.00 43.34 H new ATOM 230 N THR A 18 13.497 13.114 -9.372 1.00 71.44 N ATOM 231 CA THR A 18 12.221 12.479 -9.673 1.00 42.13 C ATOM 232 C THR A 18 11.237 13.478 -10.270 1.00 22.41 C ATOM 233 O THR A 18 10.023 13.275 -10.219 1.00 53.32 O ATOM 234 CB THR A 18 11.595 11.848 -8.414 1.00 44.41 C ATOM 235 OG1 THR A 18 12.588 11.713 -7.391 1.00 20.32 O ATOM 236 CG2 THR A 18 10.997 10.486 -8.731 1.00 31.13 C ATOM 0 H THR A 18 14.292 12.723 -9.877 1.00 71.44 H new ATOM 0 HA THR A 18 12.424 11.693 -10.401 1.00 42.13 H new ATOM 0 HB THR A 18 10.798 12.503 -8.063 1.00 44.41 H new ATOM 0 HG1 THR A 18 12.183 11.313 -6.593 1.00 20.32 H new ATOM 0 HG21 THR A 18 10.561 10.061 -7.827 1.00 31.13 H new ATOM 0 HG22 THR A 18 10.222 10.596 -9.490 1.00 31.13 H new ATOM 0 HG23 THR A 18 11.778 9.823 -9.104 1.00 31.13 H new ATOM 244 N LYS A 19 11.766 14.557 -10.835 1.00 53.14 N ATOM 245 CA LYS A 19 10.935 15.589 -11.444 1.00 33.33 C ATOM 246 C LYS A 19 10.077 15.006 -12.563 1.00 10.44 C ATOM 247 O LYS A 19 10.595 14.440 -13.525 1.00 65.12 O ATOM 248 CB LYS A 19 11.808 16.720 -11.992 1.00 21.44 C ATOM 249 CG LYS A 19 11.048 18.011 -12.239 1.00 71.52 C ATOM 250 CD LYS A 19 11.453 18.655 -13.554 1.00 60.55 C ATOM 251 CE LYS A 19 11.417 20.173 -13.466 1.00 3.50 C ATOM 252 NZ LYS A 19 10.452 20.762 -14.436 1.00 5.01 N1+ ATOM 0 H LYS A 19 12.768 14.740 -10.884 1.00 53.14 H new ATOM 0 HA LYS A 19 10.275 15.989 -10.675 1.00 33.33 H new ATOM 0 HB2 LYS A 19 12.619 16.914 -11.290 1.00 21.44 H new ATOM 0 HB3 LYS A 19 12.266 16.394 -12.926 1.00 21.44 H new ATOM 0 HG2 LYS A 19 9.977 17.808 -12.247 1.00 71.52 H new ATOM 0 HG3 LYS A 19 11.234 18.706 -11.420 1.00 71.52 H new ATOM 0 HD2 LYS A 19 12.457 18.329 -13.826 1.00 60.55 H new ATOM 0 HD3 LYS A 19 10.783 18.319 -14.346 1.00 60.55 H new ATOM 0 HE2 LYS A 19 11.143 20.472 -12.454 1.00 3.50 H new ATOM 0 HE3 LYS A 19 12.413 20.572 -13.657 1.00 3.50 H new ATOM 0 HZ1 LYS A 19 10.457 21.798 -14.345 1.00 5.01 H new ATOM 0 HZ2 LYS A 19 10.728 20.498 -15.403 1.00 5.01 H new ATOM 0 HZ3 LYS A 19 9.497 20.402 -14.238 1.00 5.01 H new ATOM 266 N CYS A 20 8.762 15.150 -12.431 1.00 1.11 N ATOM 267 CA CYS A 20 7.833 14.640 -13.431 1.00 22.11 C ATOM 268 C CYS A 20 7.551 15.692 -14.499 1.00 73.34 C ATOM 269 O CYS A 20 7.122 16.805 -14.191 1.00 52.05 O ATOM 270 CB CYS A 20 6.523 14.208 -12.767 1.00 12.20 C ATOM 271 SG CYS A 20 6.742 13.073 -11.360 1.00 64.12 S ATOM 0 H CYS A 20 8.317 15.616 -11.641 1.00 1.11 H new ATOM 0 HA CYS A 20 8.293 13.776 -13.910 1.00 22.11 H new ATOM 0 HB2 CYS A 20 5.992 15.096 -12.424 1.00 12.20 H new ATOM 0 HB3 CYS A 20 5.891 13.727 -13.513 1.00 12.20 H new ATOM 276 N ILE A 21 7.795 15.333 -15.755 1.00 62.23 N ATOM 277 CA ILE A 21 7.566 16.244 -16.869 1.00 11.03 C ATOM 278 C ILE A 21 6.630 15.627 -17.902 1.00 41.34 C ATOM 279 O ILE A 21 6.482 14.408 -17.992 1.00 41.24 O ATOM 280 CB ILE A 21 8.887 16.634 -17.558 1.00 1.31 C ATOM 281 CG1 ILE A 21 9.754 15.393 -17.787 1.00 35.35 C ATOM 282 CG2 ILE A 21 9.637 17.663 -16.724 1.00 72.43 C ATOM 283 CD1 ILE A 21 10.930 15.639 -18.706 1.00 0.13 C ATOM 0 H ILE A 21 8.152 14.417 -16.026 1.00 62.23 H new ATOM 0 HA ILE A 21 7.104 17.139 -16.453 1.00 11.03 H new ATOM 0 HB ILE A 21 8.657 17.078 -18.526 1.00 1.31 H new ATOM 0 HG12 ILE A 21 10.123 15.035 -16.826 1.00 35.35 H new ATOM 0 HG13 ILE A 21 9.135 14.600 -18.206 1.00 35.35 H new ATOM 0 HG21 ILE A 21 10.568 17.928 -17.225 1.00 72.43 H new ATOM 0 HG22 ILE A 21 9.021 18.555 -16.607 1.00 72.43 H new ATOM 0 HG23 ILE A 21 9.859 17.244 -15.743 1.00 72.43 H new ATOM 0 HD11 ILE A 21 11.500 14.717 -18.823 1.00 0.13 H new ATOM 0 HD12 ILE A 21 10.568 15.968 -19.680 1.00 0.13 H new ATOM 0 HD13 ILE A 21 11.571 16.410 -18.278 1.00 0.13 H new ATOM 295 N PRO A 22 5.983 16.486 -18.703 1.00 12.41 N ATOM 296 CA PRO A 22 5.051 16.048 -19.746 1.00 54.52 C ATOM 297 C PRO A 22 5.761 15.354 -20.904 1.00 4.43 C ATOM 298 O PRO A 22 6.823 15.792 -21.343 1.00 41.51 O ATOM 299 CB PRO A 22 4.409 17.355 -20.221 1.00 3.43 C ATOM 300 CG PRO A 22 5.415 18.407 -19.904 1.00 72.04 C ATOM 301 CD PRO A 22 6.111 17.952 -18.651 1.00 53.41 C ATOM 0 HA PRO A 22 4.335 15.317 -19.371 1.00 54.52 H new ATOM 0 HB2 PRO A 22 4.191 17.324 -21.289 1.00 3.43 H new ATOM 0 HB3 PRO A 22 3.465 17.542 -19.708 1.00 3.43 H new ATOM 0 HG2 PRO A 22 6.125 18.527 -20.723 1.00 72.04 H new ATOM 0 HG3 PRO A 22 4.934 19.374 -19.754 1.00 72.04 H new ATOM 0 HD2 PRO A 22 7.155 18.264 -18.636 1.00 53.41 H new ATOM 0 HD3 PRO A 22 5.642 18.365 -17.758 1.00 53.41 H new ATOM 309 N GLN A 23 5.168 14.269 -21.390 1.00 31.51 N ATOM 310 CA GLN A 23 5.746 13.514 -22.496 1.00 74.21 C ATOM 311 C GLN A 23 6.150 14.443 -23.637 1.00 60.51 C ATOM 312 O GLN A 23 7.057 14.135 -24.409 1.00 42.31 O ATOM 313 CB GLN A 23 4.750 12.469 -23.002 1.00 72.11 C ATOM 314 CG GLN A 23 5.089 11.050 -22.574 1.00 21.52 C ATOM 315 CD GLN A 23 4.645 10.747 -21.156 1.00 64.10 C ATOM 316 OE1 GLN A 23 3.498 10.997 -20.785 1.00 11.24 O ATOM 317 NE2 GLN A 23 5.555 10.205 -20.354 1.00 74.54 N ATOM 0 H GLN A 23 4.288 13.893 -21.036 1.00 31.51 H new ATOM 0 HA GLN A 23 6.639 13.008 -22.130 1.00 74.21 H new ATOM 0 HB2 GLN A 23 3.754 12.722 -22.638 1.00 72.11 H new ATOM 0 HB3 GLN A 23 4.712 12.512 -24.090 1.00 72.11 H new ATOM 0 HG2 GLN A 23 4.615 10.345 -23.258 1.00 21.52 H new ATOM 0 HG3 GLN A 23 6.165 10.898 -22.654 1.00 21.52 H new ATOM 0 HE21 GLN A 23 6.494 10.015 -20.703 1.00 74.54 H new ATOM 0 HE22 GLN A 23 5.314 9.979 -19.389 1.00 74.54 H new ATOM 326 N PHE A 24 5.469 15.580 -23.737 1.00 4.12 N ATOM 327 CA PHE A 24 5.757 16.553 -24.783 1.00 73.35 C ATOM 328 C PHE A 24 7.243 16.894 -24.817 1.00 25.02 C ATOM 329 O PHE A 24 7.792 17.223 -25.868 1.00 12.20 O ATOM 330 CB PHE A 24 4.935 17.825 -24.566 1.00 33.22 C ATOM 331 CG PHE A 24 3.789 17.971 -25.526 1.00 62.44 C ATOM 332 CD1 PHE A 24 2.910 16.920 -25.741 1.00 11.13 C ATOM 333 CD2 PHE A 24 3.589 19.156 -26.213 1.00 74.20 C ATOM 334 CE1 PHE A 24 1.855 17.051 -26.623 1.00 25.40 C ATOM 335 CE2 PHE A 24 2.535 19.293 -27.097 1.00 63.12 C ATOM 336 CZ PHE A 24 1.667 18.238 -27.302 1.00 60.24 C ATOM 0 H PHE A 24 4.714 15.850 -23.106 1.00 4.12 H new ATOM 0 HA PHE A 24 5.483 16.110 -25.741 1.00 73.35 H new ATOM 0 HB2 PHE A 24 4.547 17.828 -23.547 1.00 33.22 H new ATOM 0 HB3 PHE A 24 5.590 18.691 -24.660 1.00 33.22 H new ATOM 0 HD1 PHE A 24 3.052 15.989 -25.213 1.00 11.13 H new ATOM 0 HD2 PHE A 24 4.265 19.984 -26.056 1.00 74.20 H new ATOM 0 HE1 PHE A 24 1.177 16.225 -26.781 1.00 25.40 H new ATOM 0 HE2 PHE A 24 2.390 20.223 -27.626 1.00 63.12 H new ATOM 0 HZ PHE A 24 0.843 18.342 -27.992 1.00 60.24 H new ATOM 346 N TRP A 25 7.888 16.813 -23.658 1.00 61.55 N ATOM 347 CA TRP A 25 9.312 17.113 -23.554 1.00 21.34 C ATOM 348 C TRP A 25 10.116 15.847 -23.278 1.00 53.23 C ATOM 349 O TRP A 25 10.823 15.758 -22.274 1.00 63.14 O ATOM 350 CB TRP A 25 9.557 18.140 -22.447 1.00 52.00 C ATOM 351 CG TRP A 25 8.515 19.215 -22.393 1.00 2.11 C ATOM 352 CD1 TRP A 25 7.734 19.653 -23.424 1.00 11.32 C ATOM 353 CD2 TRP A 25 8.141 19.989 -21.248 1.00 30.34 C ATOM 354 NE1 TRP A 25 6.897 20.653 -22.990 1.00 42.41 N ATOM 355 CE2 TRP A 25 7.127 20.876 -21.658 1.00 2.54 C ATOM 356 CE3 TRP A 25 8.562 20.017 -19.916 1.00 10.54 C ATOM 357 CZ2 TRP A 25 6.532 21.781 -20.783 1.00 31.03 C ATOM 358 CZ3 TRP A 25 7.970 20.916 -19.049 1.00 63.11 C ATOM 359 CH2 TRP A 25 6.963 21.787 -19.484 1.00 51.22 C ATOM 0 H TRP A 25 7.448 16.542 -22.778 1.00 61.55 H new ATOM 0 HA TRP A 25 9.642 17.529 -24.506 1.00 21.34 H new ATOM 0 HB2 TRP A 25 9.589 17.627 -21.486 1.00 52.00 H new ATOM 0 HB3 TRP A 25 10.534 18.599 -22.597 1.00 52.00 H new ATOM 0 HD1 TRP A 25 7.769 19.270 -24.433 1.00 11.32 H new ATOM 0 HE1 TRP A 25 6.216 21.148 -23.566 1.00 42.41 H new ATOM 0 HE3 TRP A 25 9.336 19.348 -19.570 1.00 10.54 H new ATOM 0 HZ2 TRP A 25 5.757 22.455 -21.118 1.00 31.03 H new ATOM 0 HZ3 TRP A 25 8.290 20.947 -18.018 1.00 63.11 H new ATOM 0 HH2 TRP A 25 6.518 22.476 -18.781 1.00 51.22 H new ATOM 370 N ARG A 26 10.004 14.873 -24.174 1.00 42.24 N ATOM 371 CA ARG A 26 10.721 13.612 -24.026 1.00 12.43 C ATOM 372 C ARG A 26 11.551 13.309 -25.270 1.00 63.31 C ATOM 373 O ARG A 26 11.034 13.303 -26.388 1.00 60.22 O ATOM 374 CB ARG A 26 9.737 12.469 -23.765 1.00 0.42 C ATOM 375 CG ARG A 26 10.398 11.206 -23.238 1.00 72.45 C ATOM 376 CD ARG A 26 9.424 10.363 -22.431 1.00 61.33 C ATOM 377 NE ARG A 26 10.111 9.382 -21.595 1.00 72.24 N ATOM 378 CZ ARG A 26 9.509 8.328 -21.054 1.00 3.34 C ATOM 379 NH1 ARG A 26 8.216 8.119 -21.260 1.00 13.34 N1+ ATOM 380 NH2 ARG A 26 10.202 7.480 -20.305 1.00 64.34 N ATOM 0 H ARG A 26 9.424 14.932 -25.011 1.00 42.24 H new ATOM 0 HA ARG A 26 11.395 13.704 -23.174 1.00 12.43 H new ATOM 0 HB2 ARG A 26 8.987 12.803 -23.048 1.00 0.42 H new ATOM 0 HB3 ARG A 26 9.211 12.235 -24.691 1.00 0.42 H new ATOM 0 HG2 ARG A 26 10.783 10.620 -24.073 1.00 72.45 H new ATOM 0 HG3 ARG A 26 11.252 11.473 -22.615 1.00 72.45 H new ATOM 0 HD2 ARG A 26 8.817 11.014 -21.802 1.00 61.33 H new ATOM 0 HD3 ARG A 26 8.743 9.848 -23.108 1.00 61.33 H new ATOM 0 HE ARG A 26 11.107 9.513 -21.417 1.00 72.24 H new ATOM 0 HH11 ARG A 26 7.680 8.768 -21.835 1.00 13.34 H new ATOM 0 HH12 ARG A 26 7.758 7.309 -20.843 1.00 13.34 H new ATOM 0 HH21 ARG A 26 11.197 7.637 -20.144 1.00 64.34 H new ATOM 0 HH22 ARG A 26 9.740 6.671 -19.890 1.00 64.34 H new ATOM 394 N CYS A 27 12.840 13.057 -25.068 1.00 72.33 N ATOM 395 CA CYS A 27 13.743 12.754 -26.172 1.00 75.40 C ATOM 396 C CYS A 27 13.579 13.767 -27.302 1.00 0.10 C ATOM 397 O CYS A 27 13.469 13.396 -28.470 1.00 54.33 O ATOM 398 CB CYS A 27 13.481 11.340 -26.697 1.00 54.33 C ATOM 399 SG CYS A 27 14.772 10.717 -27.822 1.00 63.44 S ATOM 0 H CYS A 27 13.283 13.057 -24.149 1.00 72.33 H new ATOM 0 HA CYS A 27 14.766 12.813 -25.800 1.00 75.40 H new ATOM 0 HB2 CYS A 27 13.392 10.660 -25.850 1.00 54.33 H new ATOM 0 HB3 CYS A 27 12.523 11.328 -27.217 1.00 54.33 H new ATOM 0 HG CYS A 27 14.979 11.584 -28.768 1.00 63.44 H new ATOM 404 N ASP A 28 13.566 15.046 -26.944 1.00 12.02 N ATOM 405 CA ASP A 28 13.418 16.113 -27.928 1.00 25.13 C ATOM 406 C ASP A 28 14.659 17.000 -27.957 1.00 51.25 C ATOM 407 O ASP A 28 14.953 17.639 -28.966 1.00 52.13 O ATOM 408 CB ASP A 28 12.181 16.956 -27.614 1.00 33.23 C ATOM 409 CG ASP A 28 12.340 17.769 -26.344 1.00 51.12 C ATOM 410 OD1 ASP A 28 13.010 17.282 -25.408 1.00 75.23 O ATOM 411 OD2 ASP A 28 11.796 18.891 -26.287 1.00 0.14 O1- ATOM 0 H ASP A 28 13.656 15.369 -25.981 1.00 12.02 H new ATOM 0 HA ASP A 28 13.297 15.655 -28.910 1.00 25.13 H new ATOM 0 HB2 ASP A 28 11.981 17.628 -28.449 1.00 33.23 H new ATOM 0 HB3 ASP A 28 11.315 16.302 -27.517 1.00 33.23 H new ATOM 416 N GLY A 29 15.383 17.034 -26.842 1.00 15.01 N ATOM 417 CA GLY A 29 16.582 17.847 -26.762 1.00 5.10 C ATOM 418 C GLY A 29 16.436 19.002 -25.791 1.00 54.24 C ATOM 419 O GLY A 29 16.851 20.123 -26.086 1.00 32.14 O ATOM 0 H GLY A 29 15.160 16.513 -25.994 1.00 15.01 H new ATOM 0 HA2 GLY A 29 17.421 17.222 -26.455 1.00 5.10 H new ATOM 0 HA3 GLY A 29 16.820 18.236 -27.752 1.00 5.10 H new ATOM 423 N GLN A 30 15.843 18.730 -24.635 1.00 25.24 N ATOM 424 CA GLN A 30 15.641 19.757 -23.619 1.00 24.10 C ATOM 425 C GLN A 30 16.222 19.319 -22.279 1.00 21.43 C ATOM 426 O GLN A 30 16.025 18.183 -21.846 1.00 32.41 O ATOM 427 CB GLN A 30 14.152 20.068 -23.466 1.00 63.41 C ATOM 428 CG GLN A 30 13.690 21.258 -24.292 1.00 25.13 C ATOM 429 CD GLN A 30 14.242 21.237 -25.704 1.00 71.53 C ATOM 430 OE1 GLN A 30 13.985 20.306 -26.469 1.00 44.50 O ATOM 431 NE2 GLN A 30 15.002 22.266 -26.059 1.00 2.05 N ATOM 0 H GLN A 30 15.493 17.807 -24.377 1.00 25.24 H new ATOM 0 HA GLN A 30 16.161 20.659 -23.942 1.00 24.10 H new ATOM 0 HB2 GLN A 30 13.575 19.190 -23.755 1.00 63.41 H new ATOM 0 HB3 GLN A 30 13.936 20.260 -22.415 1.00 63.41 H new ATOM 0 HG2 GLN A 30 12.601 21.267 -24.332 1.00 25.13 H new ATOM 0 HG3 GLN A 30 13.999 22.180 -23.799 1.00 25.13 H new ATOM 0 HE21 GLN A 30 15.189 23.016 -25.393 1.00 2.05 H new ATOM 0 HE22 GLN A 30 15.399 22.307 -26.998 1.00 2.05 H new ATOM 440 N VAL A 31 16.939 20.227 -21.624 1.00 70.30 N ATOM 441 CA VAL A 31 17.546 19.935 -20.331 1.00 41.42 C ATOM 442 C VAL A 31 16.575 20.215 -19.191 1.00 1.31 C ATOM 443 O VAL A 31 16.963 20.238 -18.023 1.00 22.01 O ATOM 444 CB VAL A 31 18.828 20.762 -20.114 1.00 12.21 C ATOM 445 CG1 VAL A 31 19.643 20.193 -18.963 1.00 64.22 C ATOM 446 CG2 VAL A 31 19.654 20.809 -21.391 1.00 2.02 C ATOM 0 H VAL A 31 17.114 21.171 -21.968 1.00 70.30 H new ATOM 0 HA VAL A 31 17.801 18.875 -20.334 1.00 41.42 H new ATOM 0 HB VAL A 31 18.542 21.782 -19.855 1.00 12.21 H new ATOM 0 HG11 VAL A 31 20.544 20.790 -18.825 1.00 64.22 H new ATOM 0 HG12 VAL A 31 19.049 20.217 -18.050 1.00 64.22 H new ATOM 0 HG13 VAL A 31 19.921 19.163 -19.188 1.00 64.22 H new ATOM 0 HG21 VAL A 31 20.556 21.397 -21.220 1.00 2.02 H new ATOM 0 HG22 VAL A 31 19.931 19.796 -21.682 1.00 2.02 H new ATOM 0 HG23 VAL A 31 19.067 21.268 -22.187 1.00 2.02 H new ATOM 456 N ASP A 32 15.310 20.427 -19.537 1.00 65.21 N ATOM 457 CA ASP A 32 14.280 20.704 -18.541 1.00 43.44 C ATOM 458 C ASP A 32 14.474 19.833 -17.304 1.00 52.21 C ATOM 459 O ASP A 32 14.275 20.286 -16.176 1.00 45.13 O ATOM 460 CB ASP A 32 12.892 20.468 -19.134 1.00 74.55 C ATOM 461 CG ASP A 32 12.881 19.351 -20.160 1.00 31.22 C ATOM 462 OD1 ASP A 32 13.573 18.336 -19.937 1.00 44.45 O1- ATOM 463 OD2 ASP A 32 12.181 19.491 -21.184 1.00 73.32 O ATOM 0 H ASP A 32 14.973 20.412 -20.499 1.00 65.21 H new ATOM 0 HA ASP A 32 14.366 21.749 -18.244 1.00 43.44 H new ATOM 0 HB2 ASP A 32 12.194 20.227 -18.332 1.00 74.55 H new ATOM 0 HB3 ASP A 32 12.538 21.388 -19.599 1.00 74.55 H new ATOM 468 N CYS A 33 14.861 18.581 -17.521 1.00 54.34 N ATOM 469 CA CYS A 33 15.079 17.645 -16.425 1.00 53.32 C ATOM 470 C CYS A 33 16.216 18.120 -15.524 1.00 22.12 C ATOM 471 O CYS A 33 17.291 18.483 -16.002 1.00 31.51 O ATOM 472 CB CYS A 33 15.395 16.251 -16.972 1.00 10.01 C ATOM 473 SG CYS A 33 13.932 15.187 -17.181 1.00 63.33 S ATOM 0 H CYS A 33 15.030 18.190 -18.448 1.00 54.34 H new ATOM 0 HA CYS A 33 14.165 17.597 -15.833 1.00 53.32 H new ATOM 0 HB2 CYS A 33 15.896 16.355 -17.934 1.00 10.01 H new ATOM 0 HB3 CYS A 33 16.096 15.758 -16.299 1.00 10.01 H new ATOM 478 N ASP A 34 15.970 18.113 -14.218 1.00 60.32 N ATOM 479 CA ASP A 34 16.972 18.541 -13.249 1.00 74.23 C ATOM 480 C ASP A 34 18.257 17.735 -13.405 1.00 63.05 C ATOM 481 O ASP A 34 19.356 18.261 -13.233 1.00 52.32 O ATOM 482 CB ASP A 34 16.432 18.393 -11.826 1.00 61.33 C ATOM 483 CG ASP A 34 15.251 19.305 -11.557 1.00 21.33 C ATOM 484 OD1 ASP A 34 14.181 19.084 -12.162 1.00 22.40 O1- ATOM 485 OD2 ASP A 34 15.396 20.240 -10.743 1.00 10.33 O ATOM 0 H ASP A 34 15.085 17.816 -13.806 1.00 60.32 H new ATOM 0 HA ASP A 34 17.198 19.591 -13.436 1.00 74.23 H new ATOM 0 HB2 ASP A 34 16.133 17.358 -11.660 1.00 61.33 H new ATOM 0 HB3 ASP A 34 17.227 18.614 -11.114 1.00 61.33 H new ATOM 490 N ASN A 35 18.112 16.454 -13.731 1.00 55.02 N ATOM 491 CA ASN A 35 19.261 15.575 -13.909 1.00 4.24 C ATOM 492 C ASN A 35 19.568 15.373 -15.390 1.00 23.43 C ATOM 493 O ASN A 35 20.476 14.624 -15.750 1.00 12.04 O ATOM 494 CB ASN A 35 19.004 14.223 -13.240 1.00 72.32 C ATOM 495 CG ASN A 35 17.565 13.768 -13.392 1.00 32.52 C ATOM 496 OD1 ASN A 35 17.217 13.079 -14.351 1.00 50.01 O ATOM 497 ND2 ASN A 35 16.719 14.153 -12.442 1.00 2.52 N ATOM 0 H ASN A 35 17.209 16.002 -13.877 1.00 55.02 H new ATOM 0 HA ASN A 35 20.124 16.047 -13.439 1.00 4.24 H new ATOM 0 HB2 ASN A 35 19.667 13.474 -13.673 1.00 72.32 H new ATOM 0 HB3 ASN A 35 19.251 14.292 -12.181 1.00 72.32 H new ATOM 0 HD21 ASN A 35 15.738 13.878 -12.490 1.00 2.52 H new ATOM 0 HD22 ASN A 35 17.051 14.724 -11.665 1.00 2.52 H new ATOM 504 N GLY A 36 18.804 16.046 -16.244 1.00 13.55 N ATOM 505 CA GLY A 36 19.010 15.928 -17.675 1.00 15.11 C ATOM 506 C GLY A 36 19.060 14.485 -18.136 1.00 43.22 C ATOM 507 O GLY A 36 19.788 14.150 -19.071 1.00 62.03 O ATOM 0 H GLY A 36 18.046 16.671 -15.970 1.00 13.55 H new ATOM 0 HA2 GLY A 36 18.206 16.446 -18.199 1.00 15.11 H new ATOM 0 HA3 GLY A 36 19.941 16.426 -17.947 1.00 15.11 H new ATOM 511 N SER A 37 18.287 13.628 -17.478 1.00 34.14 N ATOM 512 CA SER A 37 18.251 12.212 -17.822 1.00 62.33 C ATOM 513 C SER A 37 17.416 11.979 -19.078 1.00 61.11 C ATOM 514 O SER A 37 17.310 10.854 -19.567 1.00 44.34 O ATOM 515 CB SER A 37 17.680 11.397 -16.659 1.00 10.41 C ATOM 516 OG SER A 37 17.326 10.090 -17.077 1.00 52.35 O ATOM 0 H SER A 37 17.677 13.890 -16.703 1.00 34.14 H new ATOM 0 HA SER A 37 19.272 11.886 -18.019 1.00 62.33 H new ATOM 0 HB2 SER A 37 18.415 11.339 -15.856 1.00 10.41 H new ATOM 0 HB3 SER A 37 16.804 11.902 -16.253 1.00 10.41 H new ATOM 0 HG SER A 37 17.561 9.973 -18.021 1.00 52.35 H new ATOM 522 N ASP A 38 16.824 13.050 -19.594 1.00 12.11 N ATOM 523 CA ASP A 38 15.999 12.964 -20.794 1.00 1.54 C ATOM 524 C ASP A 38 16.836 13.206 -22.047 1.00 31.12 C ATOM 525 O ASP A 38 16.445 12.822 -23.149 1.00 21.33 O ATOM 526 CB ASP A 38 14.856 13.978 -20.726 1.00 20.14 C ATOM 527 CG ASP A 38 13.572 13.444 -21.331 1.00 40.13 C ATOM 528 OD1 ASP A 38 13.590 12.310 -21.854 1.00 62.31 O ATOM 529 OD2 ASP A 38 12.551 14.160 -21.282 1.00 22.11 O1- ATOM 0 H ASP A 38 16.900 13.988 -19.201 1.00 12.11 H new ATOM 0 HA ASP A 38 15.580 11.959 -20.847 1.00 1.54 H new ATOM 0 HB2 ASP A 38 14.678 14.251 -19.686 1.00 20.14 H new ATOM 0 HB3 ASP A 38 15.150 14.888 -21.249 1.00 20.14 H new ATOM 534 N GLU A 39 17.986 13.847 -21.869 1.00 52.14 N ATOM 535 CA GLU A 39 18.876 14.142 -22.986 1.00 42.14 C ATOM 536 C GLU A 39 20.244 13.499 -22.778 1.00 65.42 C ATOM 537 O GLU A 39 21.274 14.087 -23.103 1.00 62.22 O ATOM 538 CB GLU A 39 19.033 15.655 -23.157 1.00 30.11 C ATOM 539 CG GLU A 39 17.720 16.379 -23.401 1.00 72.10 C ATOM 540 CD GLU A 39 16.891 15.733 -24.493 1.00 54.40 C ATOM 541 OE1 GLU A 39 17.487 15.165 -25.433 1.00 4.33 O ATOM 542 OE2 GLU A 39 15.646 15.795 -24.411 1.00 2.35 O1- ATOM 0 H GLU A 39 18.324 14.172 -20.963 1.00 52.14 H new ATOM 0 HA GLU A 39 18.431 13.725 -23.890 1.00 42.14 H new ATOM 0 HB2 GLU A 39 19.504 16.066 -22.264 1.00 30.11 H new ATOM 0 HB3 GLU A 39 19.706 15.850 -23.992 1.00 30.11 H new ATOM 0 HG2 GLU A 39 17.143 16.399 -22.476 1.00 72.10 H new ATOM 0 HG3 GLU A 39 17.926 17.415 -23.671 1.00 72.10 H new ATOM 549 N GLN A 40 20.243 12.287 -22.232 1.00 61.22 N ATOM 550 CA GLN A 40 21.483 11.563 -21.978 1.00 52.31 C ATOM 551 C GLN A 40 21.568 10.308 -22.841 1.00 15.45 C ATOM 552 O GLN A 40 21.571 9.189 -22.329 1.00 10.12 O ATOM 553 CB GLN A 40 21.586 11.187 -20.498 1.00 54.34 C ATOM 554 CG GLN A 40 20.360 10.461 -19.970 1.00 62.41 C ATOM 555 CD GLN A 40 20.587 9.857 -18.597 1.00 72.22 C ATOM 556 OE1 GLN A 40 21.243 10.455 -17.744 1.00 73.30 O ATOM 557 NE2 GLN A 40 20.043 8.666 -18.377 1.00 50.34 N ATOM 0 H GLN A 40 19.398 11.786 -21.957 1.00 61.22 H new ATOM 0 HA GLN A 40 22.315 12.217 -22.238 1.00 52.31 H new ATOM 0 HB2 GLN A 40 22.463 10.556 -20.352 1.00 54.34 H new ATOM 0 HB3 GLN A 40 21.743 12.092 -19.911 1.00 54.34 H new ATOM 0 HG2 GLN A 40 19.522 11.157 -19.923 1.00 62.41 H new ATOM 0 HG3 GLN A 40 20.080 9.672 -20.668 1.00 62.41 H new ATOM 0 HE21 GLN A 40 19.507 8.206 -19.113 1.00 50.34 H new ATOM 0 HE22 GLN A 40 20.161 8.211 -17.472 1.00 50.34 H new