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 35 ASN : amide:sc= -3.14 K(o=-2,f=-11!) USER MOD Set 1.2: A 37 SER OG : rot 97:sc= 1.18 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= -0.55 X(o=-0.55,f=-0.17) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.274 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.5 K(o=-1.5,f=-3.2) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.023) USER MOD Single : A 40 GLN : amide:sc= -0.027 K(o=-0.027,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 4.005 10.157 -10.700 1.00 3.12 N ATOM 79 CA CYS A 7 3.747 11.224 -11.660 1.00 72.44 C ATOM 80 C CYS A 7 2.332 11.119 -12.221 1.00 13.40 C ATOM 81 O CYS A 7 1.515 10.336 -11.734 1.00 4.35 O ATOM 82 CB CYS A 7 4.765 11.169 -12.800 1.00 61.42 C ATOM 83 SG CYS A 7 6.501 11.188 -12.249 1.00 65.44 S ATOM 0 HA CYS A 7 3.844 12.178 -11.141 1.00 72.44 H new ATOM 0 HB2 CYS A 7 4.591 10.266 -13.385 1.00 61.42 H new ATOM 0 HB3 CYS A 7 4.597 12.017 -13.464 1.00 61.42 H new ATOM 88 N SER A 8 2.049 11.913 -13.249 1.00 32.05 N ATOM 89 CA SER A 8 0.731 11.913 -13.875 1.00 30.32 C ATOM 90 C SER A 8 0.670 10.898 -15.011 1.00 70.15 C ATOM 91 O SER A 8 1.618 10.145 -15.240 1.00 4.21 O ATOM 92 CB SER A 8 0.395 13.309 -14.404 1.00 32.22 C ATOM 93 OG SER A 8 -0.487 13.987 -13.527 1.00 15.23 O ATOM 0 H SER A 8 2.714 12.564 -13.666 1.00 32.05 H new ATOM 0 HA SER A 8 -0.003 11.632 -13.120 1.00 30.32 H new ATOM 0 HB2 SER A 8 1.312 13.887 -14.522 1.00 32.22 H new ATOM 0 HB3 SER A 8 -0.060 13.228 -15.391 1.00 32.22 H new ATOM 0 HG SER A 8 -0.685 14.877 -13.886 1.00 15.23 H new ATOM 99 N LEU A 9 -0.452 10.881 -15.722 1.00 51.11 N ATOM 100 CA LEU A 9 -0.640 9.959 -16.836 1.00 64.51 C ATOM 101 C LEU A 9 0.261 10.331 -18.009 1.00 41.43 C ATOM 102 O LEU A 9 1.025 9.504 -18.506 1.00 2.30 O ATOM 103 CB LEU A 9 -2.102 9.956 -17.282 1.00 52.24 C ATOM 104 CG LEU A 9 -2.769 11.327 -17.402 1.00 14.22 C ATOM 105 CD1 LEU A 9 -3.075 11.646 -18.857 1.00 74.34 C ATOM 106 CD2 LEU A 9 -4.039 11.377 -16.566 1.00 15.53 C ATOM 0 H LEU A 9 -1.246 11.496 -15.546 1.00 51.11 H new ATOM 0 HA LEU A 9 -0.369 8.959 -16.496 1.00 64.51 H new ATOM 0 HB2 LEU A 9 -2.165 9.457 -18.249 1.00 52.24 H new ATOM 0 HB3 LEU A 9 -2.675 9.356 -16.576 1.00 52.24 H new ATOM 0 HG LEU A 9 -2.078 12.080 -17.023 1.00 14.22 H new ATOM 0 HD11 LEU A 9 -3.549 12.625 -18.923 1.00 74.34 H new ATOM 0 HD12 LEU A 9 -2.148 11.652 -19.431 1.00 74.34 H new ATOM 0 HD13 LEU A 9 -3.747 10.889 -19.262 1.00 74.34 H new ATOM 0 HD21 LEU A 9 -4.500 12.360 -16.663 1.00 15.53 H new ATOM 0 HD22 LEU A 9 -4.734 10.614 -16.915 1.00 15.53 H new ATOM 0 HD23 LEU A 9 -3.793 11.193 -15.520 1.00 15.53 H new ATOM 118 N GLY A 10 0.167 11.584 -18.445 1.00 43.24 N ATOM 119 CA GLY A 10 0.981 12.045 -19.556 1.00 72.31 C ATOM 120 C GLY A 10 2.277 12.683 -19.098 1.00 52.24 C ATOM 121 O GLY A 10 2.753 13.642 -19.707 1.00 24.12 O ATOM 0 H GLY A 10 -0.457 12.287 -18.050 1.00 43.24 H new ATOM 0 HA2 GLY A 10 1.205 11.204 -20.212 1.00 72.31 H new ATOM 0 HA3 GLY A 10 0.413 12.765 -20.145 1.00 72.31 H new ATOM 125 N TYR A 11 2.849 12.153 -18.024 1.00 24.54 N ATOM 126 CA TYR A 11 4.096 12.679 -17.482 1.00 44.04 C ATOM 127 C TYR A 11 5.034 11.547 -17.075 1.00 32.42 C ATOM 128 O TYR A 11 4.598 10.421 -16.832 1.00 3.03 O ATOM 129 CB TYR A 11 3.814 13.581 -16.279 1.00 61.54 C ATOM 130 CG TYR A 11 3.015 14.817 -16.624 1.00 51.13 C ATOM 131 CD1 TYR A 11 1.660 14.732 -16.919 1.00 52.02 C ATOM 132 CD2 TYR A 11 3.614 16.070 -16.654 1.00 73.32 C ATOM 133 CE1 TYR A 11 0.925 15.858 -17.234 1.00 42.14 C ATOM 134 CE2 TYR A 11 2.887 17.202 -16.967 1.00 62.11 C ATOM 135 CZ TYR A 11 1.543 17.091 -17.257 1.00 41.41 C ATOM 136 OH TYR A 11 0.815 18.216 -17.570 1.00 2.33 O ATOM 0 H TYR A 11 2.469 11.358 -17.510 1.00 24.54 H new ATOM 0 HA TYR A 11 4.582 13.266 -18.261 1.00 44.04 H new ATOM 0 HB2 TYR A 11 3.274 13.008 -15.525 1.00 61.54 H new ATOM 0 HB3 TYR A 11 4.761 13.884 -15.832 1.00 61.54 H new ATOM 0 HD1 TYR A 11 1.173 13.768 -16.902 1.00 52.02 H new ATOM 0 HD2 TYR A 11 4.666 16.161 -16.429 1.00 73.32 H new ATOM 0 HE1 TYR A 11 -0.128 15.774 -17.461 1.00 42.14 H new ATOM 0 HE2 TYR A 11 3.368 18.169 -16.985 1.00 62.11 H new ATOM 0 HH TYR A 11 1.399 19.002 -17.540 1.00 2.33 H new ATOM 146 N PHE A 12 6.325 11.854 -17.001 1.00 73.21 N ATOM 147 CA PHE A 12 7.326 10.863 -16.623 1.00 1.13 C ATOM 148 C PHE A 12 8.428 11.499 -15.780 1.00 62.52 C ATOM 149 O PHE A 12 8.712 12.693 -15.880 1.00 53.14 O ATOM 150 CB PHE A 12 7.932 10.217 -17.870 1.00 32.12 C ATOM 151 CG PHE A 12 8.710 11.176 -18.725 1.00 24.21 C ATOM 152 CD1 PHE A 12 8.057 12.099 -19.524 1.00 72.14 C ATOM 153 CD2 PHE A 12 10.095 11.154 -18.727 1.00 51.32 C ATOM 154 CE1 PHE A 12 8.771 12.983 -20.312 1.00 72.44 C ATOM 155 CE2 PHE A 12 10.815 12.036 -19.513 1.00 60.45 C ATOM 156 CZ PHE A 12 10.152 12.951 -20.305 1.00 51.22 C ATOM 0 H PHE A 12 6.702 12.781 -17.198 1.00 73.21 H new ATOM 0 HA PHE A 12 6.833 10.094 -16.027 1.00 1.13 H new ATOM 0 HB2 PHE A 12 8.587 9.401 -17.565 1.00 32.12 H new ATOM 0 HB3 PHE A 12 7.133 9.777 -18.466 1.00 32.12 H new ATOM 0 HD1 PHE A 12 6.977 12.129 -19.532 1.00 72.14 H new ATOM 0 HD2 PHE A 12 10.619 10.440 -18.108 1.00 51.32 H new ATOM 0 HE1 PHE A 12 8.250 13.697 -20.932 1.00 72.44 H new ATOM 0 HE2 PHE A 12 11.895 12.008 -19.507 1.00 60.45 H new ATOM 0 HZ PHE A 12 10.712 13.641 -20.919 1.00 51.22 H new ATOM 166 N PRO A 13 9.065 10.682 -14.928 1.00 4.25 N ATOM 167 CA PRO A 13 10.147 11.141 -14.050 1.00 54.41 C ATOM 168 C PRO A 13 11.415 11.484 -14.824 1.00 1.33 C ATOM 169 O PRO A 13 11.499 11.255 -16.031 1.00 21.44 O ATOM 170 CB PRO A 13 10.389 9.943 -13.130 1.00 21.10 C ATOM 171 CG PRO A 13 9.929 8.763 -13.915 1.00 33.44 C ATOM 172 CD PRO A 13 8.780 9.248 -14.755 1.00 4.22 C ATOM 0 HA PRO A 13 9.882 12.056 -13.520 1.00 54.41 H new ATOM 0 HB2 PRO A 13 11.442 9.855 -12.864 1.00 21.10 H new ATOM 0 HB3 PRO A 13 9.832 10.040 -12.198 1.00 21.10 H new ATOM 0 HG2 PRO A 13 10.732 8.373 -14.540 1.00 33.44 H new ATOM 0 HG3 PRO A 13 9.616 7.953 -13.256 1.00 33.44 H new ATOM 0 HD2 PRO A 13 8.735 8.729 -15.712 1.00 4.22 H new ATOM 0 HD3 PRO A 13 7.823 9.086 -14.259 1.00 4.22 H new ATOM 180 N CYS A 14 12.400 12.033 -14.123 1.00 0.45 N ATOM 181 CA CYS A 14 13.666 12.409 -14.742 1.00 72.14 C ATOM 182 C CYS A 14 14.810 11.554 -14.205 1.00 73.33 C ATOM 183 O CYS A 14 15.303 10.658 -14.889 1.00 43.04 O ATOM 184 CB CYS A 14 13.961 13.889 -14.494 1.00 14.02 C ATOM 185 SG CYS A 14 13.012 15.025 -15.556 1.00 34.33 S ATOM 0 H CYS A 14 12.346 12.228 -13.123 1.00 0.45 H new ATOM 0 HA CYS A 14 13.581 12.238 -15.815 1.00 72.14 H new ATOM 0 HB2 CYS A 14 13.748 14.121 -13.451 1.00 14.02 H new ATOM 0 HB3 CYS A 14 15.025 14.067 -14.649 1.00 14.02 H new ATOM 190 N GLY A 15 15.225 11.836 -12.975 1.00 70.12 N ATOM 191 CA GLY A 15 16.307 11.084 -12.366 1.00 53.51 C ATOM 192 C GLY A 15 16.319 11.206 -10.855 1.00 64.32 C ATOM 193 O GLY A 15 15.354 10.834 -10.189 1.00 15.24 O ATOM 0 H GLY A 15 14.832 12.572 -12.388 1.00 70.12 H new ATOM 0 HA2 GLY A 15 16.215 10.033 -12.642 1.00 53.51 H new ATOM 0 HA3 GLY A 15 17.259 11.436 -12.763 1.00 53.51 H new ATOM 197 N ASN A 16 17.416 11.725 -10.314 1.00 1.11 N ATOM 198 CA ASN A 16 17.551 11.892 -8.871 1.00 71.22 C ATOM 199 C ASN A 16 16.351 12.637 -8.295 1.00 34.31 C ATOM 200 O ASN A 16 15.675 12.143 -7.391 1.00 3.01 O ATOM 201 CB ASN A 16 18.840 12.646 -8.542 1.00 0.32 C ATOM 202 CG ASN A 16 20.031 12.124 -9.323 1.00 12.24 C ATOM 203 OD1 ASN A 16 20.519 11.023 -9.070 1.00 14.13 O ATOM 204 ND2 ASN A 16 20.505 12.917 -10.278 1.00 32.41 N ATOM 0 H ASN A 16 18.224 12.037 -10.852 1.00 1.11 H new ATOM 0 HA ASN A 16 17.592 10.901 -8.418 1.00 71.22 H new ATOM 0 HB2 ASN A 16 18.703 13.705 -8.758 1.00 0.32 H new ATOM 0 HB3 ASN A 16 19.044 12.562 -7.475 1.00 0.32 H new ATOM 0 HD21 ASN A 16 21.306 12.621 -10.836 1.00 32.41 H new ATOM 0 HD22 ASN A 16 20.068 13.822 -10.453 1.00 32.41 H new ATOM 211 N ILE A 17 16.091 13.827 -8.825 1.00 54.11 N ATOM 212 CA ILE A 17 14.970 14.640 -8.366 1.00 24.44 C ATOM 213 C ILE A 17 13.638 13.973 -8.689 1.00 51.05 C ATOM 214 O ILE A 17 12.614 14.277 -8.078 1.00 31.33 O ATOM 215 CB ILE A 17 14.997 16.044 -8.998 1.00 32.11 C ATOM 216 CG1 ILE A 17 16.409 16.628 -8.936 1.00 62.01 C ATOM 217 CG2 ILE A 17 14.008 16.961 -8.293 1.00 71.41 C ATOM 218 CD1 ILE A 17 17.018 16.593 -7.551 1.00 44.02 C ATOM 0 H ILE A 17 16.641 14.250 -9.573 1.00 54.11 H new ATOM 0 HA ILE A 17 15.071 14.736 -7.285 1.00 24.44 H new ATOM 0 HB ILE A 17 14.704 15.961 -10.045 1.00 32.11 H new ATOM 0 HG12 ILE A 17 17.052 16.075 -9.621 1.00 62.01 H new ATOM 0 HG13 ILE A 17 16.382 17.660 -9.286 1.00 62.01 H new ATOM 0 HG21 ILE A 17 14.039 17.950 -8.751 1.00 71.41 H new ATOM 0 HG22 ILE A 17 13.003 16.550 -8.384 1.00 71.41 H new ATOM 0 HG23 ILE A 17 14.274 17.041 -7.239 1.00 71.41 H new ATOM 0 HD11 ILE A 17 18.019 17.023 -7.583 1.00 44.02 H new ATOM 0 HD12 ILE A 17 16.397 17.170 -6.866 1.00 44.02 H new ATOM 0 HD13 ILE A 17 17.077 15.561 -7.206 1.00 44.02 H new ATOM 230 N THR A 18 13.658 13.060 -9.656 1.00 2.54 N ATOM 231 CA THR A 18 12.452 12.349 -10.061 1.00 45.45 C ATOM 232 C THR A 18 11.368 13.321 -10.514 1.00 41.24 C ATOM 233 O THR A 18 10.182 12.990 -10.507 1.00 43.43 O ATOM 234 CB THR A 18 11.901 11.480 -8.917 1.00 20.22 C ATOM 235 OG1 THR A 18 12.902 11.307 -7.907 1.00 73.22 O ATOM 236 CG2 THR A 18 11.456 10.120 -9.436 1.00 4.23 C ATOM 0 H THR A 18 14.497 12.796 -10.173 1.00 2.54 H new ATOM 0 HA THR A 18 12.730 11.704 -10.895 1.00 45.45 H new ATOM 0 HB THR A 18 11.037 11.988 -8.488 1.00 20.22 H new ATOM 0 HG1 THR A 18 12.543 10.754 -7.182 1.00 73.22 H new ATOM 0 HG21 THR A 18 11.070 9.523 -8.609 1.00 4.23 H new ATOM 0 HG22 THR A 18 10.674 10.254 -10.183 1.00 4.23 H new ATOM 0 HG23 THR A 18 12.305 9.607 -9.888 1.00 4.23 H new ATOM 244 N LYS A 19 11.782 14.520 -10.910 1.00 41.31 N ATOM 245 CA LYS A 19 10.846 15.539 -11.369 1.00 42.24 C ATOM 246 C LYS A 19 9.985 15.013 -12.512 1.00 51.51 C ATOM 247 O LYS A 19 10.501 14.605 -13.554 1.00 74.12 O ATOM 248 CB LYS A 19 11.604 16.790 -11.821 1.00 34.34 C ATOM 249 CG LYS A 19 10.696 17.945 -12.207 1.00 10.44 C ATOM 250 CD LYS A 19 11.493 19.204 -12.507 1.00 10.31 C ATOM 251 CE LYS A 19 10.696 20.176 -13.365 1.00 25.33 C ATOM 252 NZ LYS A 19 10.462 21.469 -12.665 1.00 42.35 N1+ ATOM 0 H LYS A 19 12.760 14.810 -10.922 1.00 41.31 H new ATOM 0 HA LYS A 19 10.193 15.798 -10.536 1.00 42.24 H new ATOM 0 HB2 LYS A 19 12.267 17.113 -11.018 1.00 34.34 H new ATOM 0 HB3 LYS A 19 12.235 16.535 -12.672 1.00 34.34 H new ATOM 0 HG2 LYS A 19 10.107 17.669 -13.081 1.00 10.44 H new ATOM 0 HG3 LYS A 19 9.993 18.142 -11.398 1.00 10.44 H new ATOM 0 HD2 LYS A 19 11.775 19.689 -11.572 1.00 10.31 H new ATOM 0 HD3 LYS A 19 12.417 18.938 -13.020 1.00 10.31 H new ATOM 0 HE2 LYS A 19 11.230 20.359 -14.298 1.00 25.33 H new ATOM 0 HE3 LYS A 19 9.738 19.727 -13.629 1.00 25.33 H new ATOM 0 HZ1 LYS A 19 9.916 22.104 -13.282 1.00 42.35 H new ATOM 0 HZ2 LYS A 19 9.931 21.298 -11.788 1.00 42.35 H new ATOM 0 HZ3 LYS A 19 11.376 21.910 -12.436 1.00 42.35 H new ATOM 266 N CYS A 20 8.672 15.026 -12.313 1.00 12.00 N ATOM 267 CA CYS A 20 7.738 14.551 -13.327 1.00 63.32 C ATOM 268 C CYS A 20 7.497 15.621 -14.388 1.00 42.01 C ATOM 269 O CYS A 20 7.042 16.723 -14.081 1.00 4.22 O ATOM 270 CB CYS A 20 6.411 14.149 -12.681 1.00 12.32 C ATOM 271 SG CYS A 20 6.588 13.042 -11.245 1.00 41.32 S ATOM 0 H CYS A 20 8.230 15.361 -11.457 1.00 12.00 H new ATOM 0 HA CYS A 20 8.178 13.678 -13.810 1.00 63.32 H new ATOM 0 HB2 CYS A 20 5.884 15.050 -12.369 1.00 12.32 H new ATOM 0 HB3 CYS A 20 5.789 13.659 -13.430 1.00 12.32 H new ATOM 276 N ILE A 21 7.805 15.288 -15.637 1.00 60.41 N ATOM 277 CA ILE A 21 7.621 16.219 -16.743 1.00 62.40 C ATOM 278 C ILE A 21 6.686 15.639 -17.799 1.00 50.50 C ATOM 279 O ILE A 21 6.491 14.427 -17.894 1.00 12.53 O ATOM 280 CB ILE A 21 8.964 16.580 -17.405 1.00 33.41 C ATOM 281 CG1 ILE A 21 9.810 15.321 -17.613 1.00 11.33 C ATOM 282 CG2 ILE A 21 9.715 17.595 -16.557 1.00 44.55 C ATOM 283 CD1 ILE A 21 10.948 15.513 -18.591 1.00 0.43 C ATOM 0 H ILE A 21 8.183 14.380 -15.908 1.00 60.41 H new ATOM 0 HA ILE A 21 7.178 17.123 -16.325 1.00 62.40 H new ATOM 0 HB ILE A 21 8.764 17.026 -18.380 1.00 33.41 H new ATOM 0 HG12 ILE A 21 10.216 15.003 -16.653 1.00 11.33 H new ATOM 0 HG13 ILE A 21 9.167 14.516 -17.969 1.00 11.33 H new ATOM 0 HG21 ILE A 21 10.662 17.841 -17.037 1.00 44.55 H new ATOM 0 HG22 ILE A 21 9.115 18.499 -16.455 1.00 44.55 H new ATOM 0 HG23 ILE A 21 9.907 17.174 -15.570 1.00 44.55 H new ATOM 0 HD11 ILE A 21 11.504 14.581 -18.689 1.00 0.43 H new ATOM 0 HD12 ILE A 21 10.548 15.801 -19.563 1.00 0.43 H new ATOM 0 HD13 ILE A 21 11.613 16.296 -18.226 1.00 0.43 H new ATOM 295 N PRO A 22 6.095 16.524 -18.615 1.00 75.03 N ATOM 296 CA PRO A 22 5.171 16.124 -19.682 1.00 43.31 C ATOM 297 C PRO A 22 5.881 15.401 -20.821 1.00 60.43 C ATOM 298 O PRO A 22 6.964 15.804 -21.245 1.00 40.31 O ATOM 299 CB PRO A 22 4.596 17.455 -20.171 1.00 20.20 C ATOM 300 CG PRO A 22 5.635 18.466 -19.829 1.00 44.13 C ATOM 301 CD PRO A 22 6.281 17.984 -18.560 1.00 63.31 C ATOM 0 HA PRO A 22 4.416 15.423 -19.326 1.00 43.31 H new ATOM 0 HB2 PRO A 22 4.404 17.433 -21.244 1.00 20.20 H new ATOM 0 HB3 PRO A 22 3.648 17.680 -19.682 1.00 20.20 H new ATOM 0 HG2 PRO A 22 6.369 18.558 -20.630 1.00 44.13 H new ATOM 0 HG3 PRO A 22 5.190 19.451 -19.690 1.00 44.13 H new ATOM 0 HD2 PRO A 22 7.336 18.253 -18.519 1.00 63.31 H new ATOM 0 HD3 PRO A 22 5.807 18.416 -17.679 1.00 63.31 H new ATOM 309 N GLN A 23 5.265 14.330 -21.311 1.00 70.30 N ATOM 310 CA GLN A 23 5.839 13.551 -22.401 1.00 64.52 C ATOM 311 C GLN A 23 6.266 14.456 -23.552 1.00 41.01 C ATOM 312 O GLN A 23 7.170 14.120 -24.317 1.00 61.23 O ATOM 313 CB GLN A 23 4.832 12.512 -22.900 1.00 4.34 C ATOM 314 CG GLN A 23 5.168 11.089 -22.484 1.00 23.04 C ATOM 315 CD GLN A 23 4.555 10.711 -21.150 1.00 61.34 C ATOM 316 OE1 GLN A 23 3.334 10.725 -20.989 1.00 51.45 O ATOM 317 NE2 GLN A 23 5.400 10.369 -20.186 1.00 20.55 N ATOM 0 H GLN A 23 4.369 13.982 -20.970 1.00 70.30 H new ATOM 0 HA GLN A 23 6.722 13.037 -22.020 1.00 64.52 H new ATOM 0 HB2 GLN A 23 3.842 12.768 -22.523 1.00 4.34 H new ATOM 0 HB3 GLN A 23 4.781 12.561 -23.988 1.00 4.34 H new ATOM 0 HG2 GLN A 23 4.816 10.398 -23.250 1.00 23.04 H new ATOM 0 HG3 GLN A 23 6.251 10.977 -22.427 1.00 23.04 H new ATOM 0 HE21 GLN A 23 6.404 10.371 -20.364 1.00 20.55 H new ATOM 0 HE22 GLN A 23 5.045 10.104 -19.267 1.00 20.55 H new ATOM 326 N PHE A 24 5.609 15.605 -23.669 1.00 72.53 N ATOM 327 CA PHE A 24 5.920 16.559 -24.727 1.00 71.10 C ATOM 328 C PHE A 24 7.413 16.871 -24.757 1.00 64.00 C ATOM 329 O PHE A 24 7.962 17.227 -25.799 1.00 3.25 O ATOM 330 CB PHE A 24 5.121 17.848 -24.531 1.00 52.52 C ATOM 331 CG PHE A 24 4.853 18.588 -25.811 1.00 11.30 C ATOM 332 CD1 PHE A 24 4.157 17.982 -26.844 1.00 50.53 C ATOM 333 CD2 PHE A 24 5.297 19.890 -25.980 1.00 31.52 C ATOM 334 CE1 PHE A 24 3.909 18.660 -28.023 1.00 2.21 C ATOM 335 CE2 PHE A 24 5.051 20.573 -27.156 1.00 23.12 C ATOM 336 CZ PHE A 24 4.358 19.957 -28.179 1.00 71.22 C ATOM 0 H PHE A 24 4.858 15.898 -23.044 1.00 72.53 H new ATOM 0 HA PHE A 24 5.642 16.110 -25.680 1.00 71.10 H new ATOM 0 HB2 PHE A 24 4.171 17.608 -24.054 1.00 52.52 H new ATOM 0 HB3 PHE A 24 5.664 18.502 -23.849 1.00 52.52 H new ATOM 0 HD1 PHE A 24 3.804 16.968 -26.727 1.00 50.53 H new ATOM 0 HD2 PHE A 24 5.841 20.376 -25.184 1.00 31.52 H new ATOM 0 HE1 PHE A 24 3.365 18.176 -28.821 1.00 2.21 H new ATOM 0 HE2 PHE A 24 5.401 21.588 -27.275 1.00 23.12 H new ATOM 0 HZ PHE A 24 4.167 20.488 -29.100 1.00 71.22 H new ATOM 346 N TRP A 25 8.062 16.736 -23.606 1.00 51.14 N ATOM 347 CA TRP A 25 9.492 17.004 -23.499 1.00 75.00 C ATOM 348 C TRP A 25 10.276 15.711 -23.311 1.00 64.20 C ATOM 349 O TRP A 25 11.070 15.585 -22.378 1.00 33.42 O ATOM 350 CB TRP A 25 9.767 17.956 -22.334 1.00 14.44 C ATOM 351 CG TRP A 25 8.808 19.106 -22.266 1.00 71.34 C ATOM 352 CD1 TRP A 25 8.061 19.611 -23.292 1.00 44.53 C ATOM 353 CD2 TRP A 25 8.494 19.894 -21.113 1.00 4.13 C ATOM 354 NE1 TRP A 25 7.302 20.666 -22.846 1.00 60.14 N ATOM 355 CE2 TRP A 25 7.549 20.859 -21.513 1.00 11.11 C ATOM 356 CE3 TRP A 25 8.918 19.877 -19.782 1.00 1.33 C ATOM 357 CZ2 TRP A 25 7.024 21.797 -20.627 1.00 62.14 C ATOM 358 CZ3 TRP A 25 8.396 20.809 -18.905 1.00 12.15 C ATOM 359 CH2 TRP A 25 7.456 21.758 -19.330 1.00 25.21 C ATOM 0 H TRP A 25 7.621 16.443 -22.734 1.00 51.14 H new ATOM 0 HA TRP A 25 9.819 17.473 -24.427 1.00 75.00 H new ATOM 0 HB2 TRP A 25 9.720 17.397 -21.399 1.00 14.44 H new ATOM 0 HB3 TRP A 25 10.782 18.344 -22.423 1.00 14.44 H new ATOM 0 HD1 TRP A 25 8.066 19.236 -24.305 1.00 44.53 H new ATOM 0 HE1 TRP A 25 6.659 21.216 -23.415 1.00 60.14 H new ATOM 0 HE3 TRP A 25 9.641 19.149 -19.444 1.00 1.33 H new ATOM 0 HZ2 TRP A 25 6.301 22.530 -20.953 1.00 62.14 H new ATOM 0 HZ3 TRP A 25 8.718 20.806 -17.874 1.00 12.15 H new ATOM 0 HH2 TRP A 25 7.066 22.472 -18.620 1.00 25.21 H new ATOM 370 N ARG A 26 10.049 14.751 -24.202 1.00 11.33 N ATOM 371 CA ARG A 26 10.735 13.466 -24.133 1.00 70.10 C ATOM 372 C ARG A 26 11.471 13.171 -25.437 1.00 14.15 C ATOM 373 O ARG A 26 10.910 13.311 -26.523 1.00 53.45 O ATOM 374 CB ARG A 26 9.735 12.347 -23.834 1.00 65.13 C ATOM 375 CG ARG A 26 10.372 11.111 -23.218 1.00 60.02 C ATOM 376 CD ARG A 26 9.388 10.360 -22.335 1.00 24.11 C ATOM 377 NE ARG A 26 9.546 8.912 -22.448 1.00 52.11 N ATOM 378 CZ ARG A 26 8.950 8.042 -21.640 1.00 53.52 C ATOM 379 NH1 ARG A 26 8.161 8.472 -20.664 1.00 62.23 N1+ ATOM 380 NH2 ARG A 26 9.143 6.740 -21.807 1.00 12.33 N ATOM 0 H ARG A 26 9.395 14.839 -24.980 1.00 11.33 H new ATOM 0 HA ARG A 26 11.467 13.516 -23.327 1.00 70.10 H new ATOM 0 HB2 ARG A 26 8.969 12.726 -23.158 1.00 65.13 H new ATOM 0 HB3 ARG A 26 9.232 12.064 -24.759 1.00 65.13 H new ATOM 0 HG2 ARG A 26 10.730 10.452 -24.009 1.00 60.02 H new ATOM 0 HG3 ARG A 26 11.242 11.403 -22.629 1.00 60.02 H new ATOM 0 HD2 ARG A 26 9.530 10.660 -21.297 1.00 24.11 H new ATOM 0 HD3 ARG A 26 8.370 10.636 -22.610 1.00 24.11 H new ATOM 0 HE ARG A 26 10.147 8.549 -23.188 1.00 52.11 H new ATOM 0 HH11 ARG A 26 8.011 9.472 -20.533 1.00 62.23 H new ATOM 0 HH12 ARG A 26 7.704 7.802 -20.045 1.00 62.23 H new ATOM 0 HH21 ARG A 26 9.749 6.406 -22.556 1.00 12.33 H new ATOM 0 HH22 ARG A 26 8.685 6.073 -21.186 1.00 12.33 H new ATOM 394 N CYS A 27 12.730 12.764 -25.320 1.00 11.02 N ATOM 395 CA CYS A 27 13.544 12.450 -26.488 1.00 52.14 C ATOM 396 C CYS A 27 13.446 13.559 -27.533 1.00 31.32 C ATOM 397 O CYS A 27 13.225 13.294 -28.715 1.00 72.10 O ATOM 398 CB CYS A 27 13.104 11.118 -27.099 1.00 25.13 C ATOM 399 SG CYS A 27 13.788 9.654 -26.258 1.00 74.34 S ATOM 0 H CYS A 27 13.209 12.644 -24.428 1.00 11.02 H new ATOM 0 HA CYS A 27 14.582 12.369 -26.166 1.00 52.14 H new ATOM 0 HB2 CYS A 27 12.016 11.062 -27.076 1.00 25.13 H new ATOM 0 HB3 CYS A 27 13.403 11.095 -28.147 1.00 25.13 H new ATOM 0 HG CYS A 27 13.358 8.576 -26.844 1.00 74.34 H new ATOM 404 N ASP A 28 13.612 14.799 -27.088 1.00 0.52 N ATOM 405 CA ASP A 28 13.544 15.948 -27.984 1.00 72.15 C ATOM 406 C ASP A 28 14.876 16.688 -28.020 1.00 63.03 C ATOM 407 O ASP A 28 15.497 16.818 -29.075 1.00 3.55 O ATOM 408 CB ASP A 28 12.430 16.899 -27.544 1.00 73.23 C ATOM 409 CG ASP A 28 11.585 16.324 -26.425 1.00 24.24 C ATOM 410 OD1 ASP A 28 12.102 16.201 -25.294 1.00 13.20 O ATOM 411 OD2 ASP A 28 10.408 15.996 -26.678 1.00 34.42 O1- ATOM 0 H ASP A 28 13.795 15.035 -26.113 1.00 0.52 H new ATOM 0 HA ASP A 28 13.325 15.583 -28.987 1.00 72.15 H new ATOM 0 HB2 ASP A 28 12.869 17.841 -27.216 1.00 73.23 H new ATOM 0 HB3 ASP A 28 11.791 17.125 -28.398 1.00 73.23 H new ATOM 416 N GLY A 29 15.311 17.173 -26.861 1.00 34.13 N ATOM 417 CA GLY A 29 16.567 17.896 -26.782 1.00 72.11 C ATOM 418 C GLY A 29 16.505 19.063 -25.817 1.00 22.55 C ATOM 419 O GLY A 29 17.010 20.146 -26.109 1.00 71.03 O ATOM 0 H GLY A 29 14.815 17.078 -25.975 1.00 34.13 H new ATOM 0 HA2 GLY A 29 17.357 17.213 -26.470 1.00 72.11 H new ATOM 0 HA3 GLY A 29 16.835 18.262 -27.773 1.00 72.11 H new ATOM 423 N GLN A 30 15.885 18.840 -24.662 1.00 13.41 N ATOM 424 CA GLN A 30 15.758 19.883 -23.651 1.00 15.20 C ATOM 425 C GLN A 30 16.309 19.412 -22.310 1.00 34.04 C ATOM 426 O GLN A 30 16.112 18.262 -21.916 1.00 1.12 O ATOM 427 CB GLN A 30 14.292 20.297 -23.496 1.00 5.50 C ATOM 428 CG GLN A 30 13.891 21.460 -24.390 1.00 41.24 C ATOM 429 CD GLN A 30 14.408 22.791 -23.882 1.00 2.33 C ATOM 430 OE1 GLN A 30 13.756 23.459 -23.080 1.00 52.11 O ATOM 431 NE2 GLN A 30 15.588 23.186 -24.349 1.00 32.52 N ATOM 0 H GLN A 30 15.464 17.948 -24.404 1.00 13.41 H new ATOM 0 HA GLN A 30 16.339 20.744 -23.980 1.00 15.20 H new ATOM 0 HB2 GLN A 30 13.656 19.441 -23.720 1.00 5.50 H new ATOM 0 HB3 GLN A 30 14.107 20.568 -22.456 1.00 5.50 H new ATOM 0 HG2 GLN A 30 14.271 21.287 -25.397 1.00 41.24 H new ATOM 0 HG3 GLN A 30 12.804 21.500 -24.462 1.00 41.24 H new ATOM 0 HE21 GLN A 30 16.095 22.601 -25.013 1.00 32.52 H new ATOM 0 HE22 GLN A 30 15.986 24.074 -24.043 1.00 32.52 H new ATOM 440 N VAL A 31 17.001 20.307 -21.612 1.00 45.12 N ATOM 441 CA VAL A 31 17.581 19.982 -20.314 1.00 0.31 C ATOM 442 C VAL A 31 16.591 20.251 -19.187 1.00 13.21 C ATOM 443 O VAL A 31 16.956 20.248 -18.011 1.00 64.21 O ATOM 444 CB VAL A 31 18.867 20.790 -20.057 1.00 14.10 C ATOM 445 CG1 VAL A 31 19.656 20.184 -18.906 1.00 43.53 C ATOM 446 CG2 VAL A 31 19.714 20.858 -21.318 1.00 21.33 C ATOM 0 H VAL A 31 17.174 21.263 -21.924 1.00 45.12 H new ATOM 0 HA VAL A 31 17.825 18.920 -20.333 1.00 0.31 H new ATOM 0 HB VAL A 31 18.588 21.807 -19.780 1.00 14.10 H new ATOM 0 HG11 VAL A 31 20.561 20.768 -18.738 1.00 43.53 H new ATOM 0 HG12 VAL A 31 19.046 20.193 -18.003 1.00 43.53 H new ATOM 0 HG13 VAL A 31 19.927 19.157 -19.151 1.00 43.53 H new ATOM 0 HG21 VAL A 31 20.619 21.433 -21.118 1.00 21.33 H new ATOM 0 HG22 VAL A 31 19.986 19.849 -21.628 1.00 21.33 H new ATOM 0 HG23 VAL A 31 19.145 21.341 -22.113 1.00 21.33 H new ATOM 456 N ASP A 32 15.335 20.484 -19.553 1.00 71.03 N ATOM 457 CA ASP A 32 14.289 20.753 -18.573 1.00 2.52 C ATOM 458 C ASP A 32 14.448 19.856 -17.349 1.00 42.11 C ATOM 459 O ASP A 32 14.221 20.285 -16.218 1.00 31.12 O ATOM 460 CB ASP A 32 12.909 20.547 -19.198 1.00 30.44 C ATOM 461 CG ASP A 32 12.797 19.225 -19.930 1.00 24.51 C ATOM 462 OD1 ASP A 32 12.702 18.178 -19.256 1.00 14.23 O ATOM 463 OD2 ASP A 32 12.805 19.236 -21.179 1.00 70.20 O1- ATOM 0 H ASP A 32 15.017 20.492 -20.522 1.00 71.03 H new ATOM 0 HA ASP A 32 14.382 21.791 -18.254 1.00 2.52 H new ATOM 0 HB2 ASP A 32 12.149 20.592 -18.418 1.00 30.44 H new ATOM 0 HB3 ASP A 32 12.702 21.362 -19.892 1.00 30.44 H new ATOM 468 N CYS A 33 14.837 18.607 -17.584 1.00 0.41 N ATOM 469 CA CYS A 33 15.025 17.648 -16.503 1.00 43.21 C ATOM 470 C CYS A 33 16.083 18.138 -15.519 1.00 3.31 C ATOM 471 O CYS A 33 17.147 18.610 -15.919 1.00 61.12 O ATOM 472 CB CYS A 33 15.429 16.285 -17.067 1.00 52.13 C ATOM 473 SG CYS A 33 14.041 15.122 -17.266 1.00 71.33 S ATOM 0 H CYS A 33 15.028 18.236 -18.515 1.00 0.41 H new ATOM 0 HA CYS A 33 14.079 17.547 -15.971 1.00 43.21 H new ATOM 0 HB2 CYS A 33 15.908 16.432 -18.035 1.00 52.13 H new ATOM 0 HB3 CYS A 33 16.173 15.837 -16.408 1.00 52.13 H new ATOM 478 N ASP A 34 15.783 18.021 -14.230 1.00 31.12 N ATOM 479 CA ASP A 34 16.708 18.450 -13.187 1.00 43.41 C ATOM 480 C ASP A 34 18.081 17.814 -13.383 1.00 41.25 C ATOM 481 O ASP A 34 19.109 18.471 -13.225 1.00 55.34 O ATOM 482 CB ASP A 34 16.158 18.090 -11.806 1.00 74.14 C ATOM 483 CG ASP A 34 15.342 19.213 -11.197 1.00 44.23 C ATOM 484 OD1 ASP A 34 15.679 20.390 -11.441 1.00 24.33 O1- ATOM 485 OD2 ASP A 34 14.366 18.914 -10.476 1.00 45.34 O ATOM 0 H ASP A 34 14.906 17.633 -13.882 1.00 31.12 H new ATOM 0 HA ASP A 34 16.815 19.533 -13.255 1.00 43.41 H new ATOM 0 HB2 ASP A 34 15.538 17.197 -11.886 1.00 74.14 H new ATOM 0 HB3 ASP A 34 16.986 17.845 -11.141 1.00 74.14 H new ATOM 490 N ASN A 35 18.089 16.530 -13.728 1.00 51.23 N ATOM 491 CA ASN A 35 19.335 15.804 -13.944 1.00 53.42 C ATOM 492 C ASN A 35 19.586 15.584 -15.433 1.00 14.31 C ATOM 493 O ASN A 35 20.449 14.799 -15.819 1.00 24.12 O ATOM 494 CB ASN A 35 19.298 14.458 -13.218 1.00 51.31 C ATOM 495 CG ASN A 35 17.910 13.848 -13.201 1.00 53.21 C ATOM 496 OD1 ASN A 35 17.475 13.240 -14.179 1.00 41.23 O ATOM 497 ND2 ASN A 35 17.206 14.009 -12.086 1.00 72.21 N ATOM 0 H ASN A 35 17.246 15.971 -13.864 1.00 51.23 H new ATOM 0 HA ASN A 35 20.150 16.405 -13.541 1.00 53.42 H new ATOM 0 HB2 ASN A 35 19.989 13.768 -13.702 1.00 51.31 H new ATOM 0 HB3 ASN A 35 19.646 14.591 -12.194 1.00 51.31 H new ATOM 0 HD21 ASN A 35 16.265 13.621 -12.016 1.00 72.21 H new ATOM 0 HD22 ASN A 35 17.606 14.520 -11.299 1.00 72.21 H new ATOM 504 N GLY A 36 18.822 16.286 -16.266 1.00 64.34 N ATOM 505 CA GLY A 36 18.976 16.154 -17.703 1.00 22.33 C ATOM 506 C GLY A 36 18.932 14.710 -18.161 1.00 23.31 C ATOM 507 O GLY A 36 19.522 14.356 -19.181 1.00 42.33 O ATOM 0 H GLY A 36 18.100 16.943 -15.971 1.00 64.34 H new ATOM 0 HA2 GLY A 36 18.186 16.715 -18.203 1.00 22.33 H new ATOM 0 HA3 GLY A 36 19.924 16.599 -18.006 1.00 22.33 H new ATOM 511 N SER A 37 18.231 13.872 -17.403 1.00 45.03 N ATOM 512 CA SER A 37 18.117 12.456 -17.734 1.00 50.22 C ATOM 513 C SER A 37 17.405 12.266 -19.070 1.00 43.32 C ATOM 514 O SER A 37 17.552 11.232 -19.723 1.00 30.44 O ATOM 515 CB SER A 37 17.362 11.712 -16.631 1.00 72.22 C ATOM 516 OG SER A 37 18.252 11.229 -15.639 1.00 74.24 O ATOM 0 H SER A 37 17.734 14.149 -16.556 1.00 45.03 H new ATOM 0 HA SER A 37 19.123 12.045 -17.817 1.00 50.22 H new ATOM 0 HB2 SER A 37 16.630 12.378 -16.174 1.00 72.22 H new ATOM 0 HB3 SER A 37 16.808 10.879 -17.064 1.00 72.22 H new ATOM 0 HG SER A 37 18.276 11.857 -14.887 1.00 74.24 H new ATOM 522 N ASP A 38 16.635 13.271 -19.471 1.00 61.21 N ATOM 523 CA ASP A 38 15.901 13.216 -20.730 1.00 12.33 C ATOM 524 C ASP A 38 16.847 13.361 -21.917 1.00 12.42 C ATOM 525 O ASP A 38 16.513 12.979 -23.038 1.00 5.03 O ATOM 526 CB ASP A 38 14.837 14.314 -20.772 1.00 11.45 C ATOM 527 CG ASP A 38 15.379 15.662 -20.337 1.00 43.21 C ATOM 528 OD1 ASP A 38 16.614 15.845 -20.371 1.00 52.24 O ATOM 529 OD2 ASP A 38 14.567 16.535 -19.964 1.00 4.41 O1- ATOM 0 H ASP A 38 16.503 14.134 -18.943 1.00 61.21 H new ATOM 0 HA ASP A 38 15.412 12.244 -20.796 1.00 12.33 H new ATOM 0 HB2 ASP A 38 14.441 14.394 -21.785 1.00 11.45 H new ATOM 0 HB3 ASP A 38 14.005 14.034 -20.126 1.00 11.45 H new ATOM 534 N GLU A 39 18.028 13.916 -21.662 1.00 40.45 N ATOM 535 CA GLU A 39 19.021 14.113 -22.712 1.00 73.13 C ATOM 536 C GLU A 39 20.246 13.234 -22.473 1.00 10.52 C ATOM 537 O GLU A 39 21.377 13.652 -22.719 1.00 60.52 O ATOM 538 CB GLU A 39 19.439 15.583 -22.780 1.00 62.13 C ATOM 539 CG GLU A 39 18.308 16.520 -23.167 1.00 54.32 C ATOM 540 CD GLU A 39 17.454 15.971 -24.294 1.00 73.41 C ATOM 541 OE1 GLU A 39 18.026 15.395 -25.243 1.00 54.40 O ATOM 542 OE2 GLU A 39 16.216 16.116 -24.227 1.00 50.32 O1- ATOM 0 H GLU A 39 18.320 14.237 -20.739 1.00 40.45 H new ATOM 0 HA GLU A 39 18.570 13.827 -23.662 1.00 73.13 H new ATOM 0 HB2 GLU A 39 19.834 15.885 -21.810 1.00 62.13 H new ATOM 0 HB3 GLU A 39 20.250 15.688 -23.501 1.00 62.13 H new ATOM 0 HG2 GLU A 39 17.679 16.703 -22.296 1.00 54.32 H new ATOM 0 HG3 GLU A 39 18.725 17.481 -23.467 1.00 54.32 H new ATOM 549 N GLN A 40 20.010 12.019 -21.990 1.00 63.34 N ATOM 550 CA GLN A 40 21.094 11.083 -21.717 1.00 64.41 C ATOM 551 C GLN A 40 20.943 9.815 -22.552 1.00 41.43 C ATOM 552 O GLN A 40 21.886 9.039 -22.695 1.00 74.51 O ATOM 553 CB GLN A 40 21.125 10.727 -20.229 1.00 62.22 C ATOM 554 CG GLN A 40 22.180 11.490 -19.443 1.00 63.13 C ATOM 555 CD GLN A 40 22.413 10.908 -18.064 1.00 23.35 C ATOM 556 OE1 GLN A 40 22.000 9.785 -17.772 1.00 62.15 O ATOM 557 NE2 GLN A 40 23.081 11.670 -17.205 1.00 21.13 N ATOM 0 H GLN A 40 19.079 11.660 -21.780 1.00 63.34 H new ATOM 0 HA GLN A 40 22.033 11.565 -21.989 1.00 64.41 H new ATOM 0 HB2 GLN A 40 20.145 10.927 -19.795 1.00 62.22 H new ATOM 0 HB3 GLN A 40 21.308 9.658 -20.123 1.00 62.22 H new ATOM 0 HG2 GLN A 40 23.117 11.484 -19.999 1.00 63.13 H new ATOM 0 HG3 GLN A 40 21.874 12.532 -19.347 1.00 63.13 H new ATOM 0 HE21 GLN A 40 23.405 12.595 -17.489 1.00 21.13 H new ATOM 0 HE22 GLN A 40 23.270 11.330 -16.262 1.00 21.13 H new