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 -34:sc= 0.079 USER MOD Set 1.2: A 40 GLN : amide:sc= -1.38 X(o=-1.3,f=-1.7) 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= -3.06 K(o=-3.1,f=-6.9!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.294 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.972 K(o=-0.97,f=-2.3) USER MOD Single : A 27 CYS SG : rot -49:sc= -0.149 USER MOD Single : A 30 GLN : amide:sc= -0.043 X(o=-0.043,f=0) USER MOD Single : A 35 ASN : amide:sc= -5.87 K(o=-5.9,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 4.185 10.221 -10.695 1.00 1.31 N ATOM 79 CA CYS A 7 3.889 11.235 -11.699 1.00 45.14 C ATOM 80 C CYS A 7 2.437 11.138 -12.158 1.00 44.23 C ATOM 81 O CYS A 7 1.645 10.387 -11.591 1.00 52.21 O ATOM 82 CB CYS A 7 4.827 11.084 -12.899 1.00 33.12 C ATOM 83 SG CYS A 7 6.596 11.171 -12.475 1.00 64.44 S ATOM 0 HA CYS A 7 4.044 12.215 -11.247 1.00 45.14 H new ATOM 0 HB2 CYS A 7 4.627 10.129 -13.385 1.00 33.12 H new ATOM 0 HB3 CYS A 7 4.599 11.865 -13.625 1.00 33.12 H new ATOM 88 N SER A 8 2.096 11.903 -13.191 1.00 42.12 N ATOM 89 CA SER A 8 0.740 11.907 -13.725 1.00 71.05 C ATOM 90 C SER A 8 0.617 10.944 -14.903 1.00 3.40 C ATOM 91 O SER A 8 1.522 10.153 -15.170 1.00 22.53 O ATOM 92 CB SER A 8 0.344 13.319 -14.162 1.00 33.25 C ATOM 93 OG SER A 8 -0.602 13.881 -13.269 1.00 1.42 O ATOM 0 H SER A 8 2.741 12.528 -13.674 1.00 42.12 H new ATOM 0 HA SER A 8 0.065 11.577 -12.936 1.00 71.05 H new ATOM 0 HB2 SER A 8 1.230 13.952 -14.204 1.00 33.25 H new ATOM 0 HB3 SER A 8 -0.074 13.288 -15.168 1.00 33.25 H new ATOM 0 HG SER A 8 -0.838 14.784 -13.568 1.00 1.42 H new ATOM 99 N LEU A 9 -0.508 11.019 -15.605 1.00 0.22 N ATOM 100 CA LEU A 9 -0.751 10.156 -16.755 1.00 71.44 C ATOM 101 C LEU A 9 0.231 10.461 -17.882 1.00 50.24 C ATOM 102 O LEU A 9 1.090 9.644 -18.209 1.00 52.31 O ATOM 103 CB LEU A 9 -2.187 10.329 -17.253 1.00 44.34 C ATOM 104 CG LEU A 9 -3.254 10.513 -16.175 1.00 13.42 C ATOM 105 CD1 LEU A 9 -4.646 10.375 -16.771 1.00 1.24 C ATOM 106 CD2 LEU A 9 -3.052 9.509 -15.048 1.00 74.12 C ATOM 0 H LEU A 9 -1.266 11.669 -15.398 1.00 0.22 H new ATOM 0 HA LEU A 9 -0.604 9.123 -16.440 1.00 71.44 H new ATOM 0 HB2 LEU A 9 -2.218 11.192 -17.918 1.00 44.34 H new ATOM 0 HB3 LEU A 9 -2.450 9.457 -17.851 1.00 44.34 H new ATOM 0 HG LEU A 9 -3.157 11.517 -15.763 1.00 13.42 H new ATOM 0 HD11 LEU A 9 -5.392 10.509 -15.988 1.00 1.24 H new ATOM 0 HD12 LEU A 9 -4.789 11.133 -17.542 1.00 1.24 H new ATOM 0 HD13 LEU A 9 -4.757 9.384 -17.211 1.00 1.24 H new ATOM 0 HD21 LEU A 9 -3.821 9.654 -14.289 1.00 74.12 H new ATOM 0 HD22 LEU A 9 -3.122 8.497 -15.446 1.00 74.12 H new ATOM 0 HD23 LEU A 9 -2.069 9.656 -14.601 1.00 74.12 H new ATOM 118 N GLY A 10 0.098 11.646 -18.472 1.00 12.42 N ATOM 119 CA GLY A 10 0.981 12.040 -19.553 1.00 61.24 C ATOM 120 C GLY A 10 2.253 12.694 -19.055 1.00 64.22 C ATOM 121 O GLY A 10 2.654 13.746 -19.551 1.00 41.32 O ATOM 0 H GLY A 10 -0.606 12.340 -18.220 1.00 12.42 H new ATOM 0 HA2 GLY A 10 1.236 11.163 -20.147 1.00 61.24 H new ATOM 0 HA3 GLY A 10 0.456 12.730 -20.213 1.00 61.24 H new ATOM 125 N TYR A 11 2.890 12.071 -18.069 1.00 40.11 N ATOM 126 CA TYR A 11 4.123 12.602 -17.500 1.00 32.32 C ATOM 127 C TYR A 11 5.078 11.474 -17.122 1.00 35.51 C ATOM 128 O TYR A 11 4.656 10.345 -16.867 1.00 33.20 O ATOM 129 CB TYR A 11 3.815 13.457 -16.270 1.00 52.11 C ATOM 130 CG TYR A 11 2.984 14.682 -16.578 1.00 53.41 C ATOM 131 CD1 TYR A 11 1.608 14.587 -16.753 1.00 12.33 C ATOM 132 CD2 TYR A 11 3.573 15.934 -16.694 1.00 11.45 C ATOM 133 CE1 TYR A 11 0.845 15.703 -17.035 1.00 11.21 C ATOM 134 CE2 TYR A 11 2.818 17.058 -16.974 1.00 34.41 C ATOM 135 CZ TYR A 11 1.455 16.936 -17.144 1.00 51.23 C ATOM 136 OH TYR A 11 0.697 18.051 -17.424 1.00 22.53 O ATOM 0 H TYR A 11 2.573 11.198 -17.648 1.00 40.11 H new ATOM 0 HA TYR A 11 4.604 13.224 -18.255 1.00 32.32 H new ATOM 0 HB2 TYR A 11 3.289 12.847 -15.536 1.00 52.11 H new ATOM 0 HB3 TYR A 11 4.753 13.770 -15.811 1.00 52.11 H new ATOM 0 HD1 TYR A 11 1.127 13.624 -16.667 1.00 12.33 H new ATOM 0 HD2 TYR A 11 4.641 16.032 -16.563 1.00 11.45 H new ATOM 0 HE1 TYR A 11 -0.223 15.611 -17.169 1.00 11.21 H new ATOM 0 HE2 TYR A 11 3.292 18.025 -17.059 1.00 34.41 H new ATOM 0 HH TYR A 11 1.278 18.839 -17.466 1.00 22.53 H new ATOM 146 N PHE A 12 6.369 11.787 -17.086 1.00 72.12 N ATOM 147 CA PHE A 12 7.385 10.801 -16.739 1.00 25.31 C ATOM 148 C PHE A 12 8.464 11.419 -15.854 1.00 10.33 C ATOM 149 O PHE A 12 8.718 12.623 -15.891 1.00 3.53 O ATOM 150 CB PHE A 12 8.020 10.224 -18.006 1.00 1.23 C ATOM 151 CG PHE A 12 8.710 11.254 -18.854 1.00 1.13 C ATOM 152 CD1 PHE A 12 7.976 12.169 -19.591 1.00 53.13 C ATOM 153 CD2 PHE A 12 10.093 11.310 -18.912 1.00 72.34 C ATOM 154 CE1 PHE A 12 8.608 13.118 -20.372 1.00 72.12 C ATOM 155 CE2 PHE A 12 10.732 12.256 -19.692 1.00 74.10 C ATOM 156 CZ PHE A 12 9.987 13.162 -20.422 1.00 24.41 C ATOM 0 H PHE A 12 6.736 12.716 -17.293 1.00 72.12 H new ATOM 0 HA PHE A 12 6.900 9.998 -16.184 1.00 25.31 H new ATOM 0 HB2 PHE A 12 8.740 9.456 -17.724 1.00 1.23 H new ATOM 0 HB3 PHE A 12 7.248 9.735 -18.599 1.00 1.23 H new ATOM 0 HD1 PHE A 12 6.897 12.140 -19.555 1.00 53.13 H new ATOM 0 HD2 PHE A 12 10.680 10.606 -18.341 1.00 72.34 H new ATOM 0 HE1 PHE A 12 8.024 13.825 -20.943 1.00 72.12 H new ATOM 0 HE2 PHE A 12 11.811 12.287 -19.731 1.00 74.10 H new ATOM 0 HZ PHE A 12 10.483 13.904 -21.031 1.00 24.41 H new ATOM 166 N PRO A 13 9.113 10.577 -15.036 1.00 54.22 N ATOM 167 CA PRO A 13 10.172 11.017 -14.125 1.00 4.22 C ATOM 168 C PRO A 13 11.439 11.429 -14.866 1.00 64.51 C ATOM 169 O PRO A 13 11.604 11.129 -16.049 1.00 4.02 O ATOM 170 CB PRO A 13 10.436 9.781 -13.262 1.00 71.53 C ATOM 171 CG PRO A 13 10.012 8.631 -14.109 1.00 43.32 C ATOM 172 CD PRO A 13 8.861 9.129 -14.938 1.00 13.03 C ATOM 0 HA PRO A 13 9.877 11.897 -13.553 1.00 4.22 H new ATOM 0 HB2 PRO A 13 11.489 9.705 -12.990 1.00 71.53 H new ATOM 0 HB3 PRO A 13 9.868 9.819 -12.332 1.00 71.53 H new ATOM 0 HG2 PRO A 13 10.831 8.291 -14.743 1.00 43.32 H new ATOM 0 HG3 PRO A 13 9.711 7.783 -13.494 1.00 43.32 H new ATOM 0 HD2 PRO A 13 8.840 8.657 -15.920 1.00 13.03 H new ATOM 0 HD3 PRO A 13 7.903 8.919 -14.463 1.00 13.03 H new ATOM 180 N CYS A 14 12.334 12.118 -14.164 1.00 31.41 N ATOM 181 CA CYS A 14 13.586 12.571 -14.755 1.00 25.54 C ATOM 182 C CYS A 14 14.764 11.757 -14.224 1.00 4.23 C ATOM 183 O CYS A 14 15.349 10.949 -14.942 1.00 52.01 O ATOM 184 CB CYS A 14 13.806 14.056 -14.462 1.00 12.20 C ATOM 185 SG CYS A 14 12.911 15.174 -15.588 1.00 4.40 S ATOM 0 H CYS A 14 12.214 12.374 -13.184 1.00 31.41 H new ATOM 0 HA CYS A 14 13.522 12.426 -15.833 1.00 25.54 H new ATOM 0 HB2 CYS A 14 13.496 14.264 -13.438 1.00 12.20 H new ATOM 0 HB3 CYS A 14 14.872 14.274 -14.522 1.00 12.20 H new ATOM 190 N GLY A 15 15.106 11.980 -12.958 1.00 22.43 N ATOM 191 CA GLY A 15 16.211 11.261 -12.351 1.00 42.03 C ATOM 192 C GLY A 15 16.179 11.319 -10.837 1.00 2.21 C ATOM 193 O GLY A 15 15.159 11.017 -10.219 1.00 54.23 O ATOM 0 H GLY A 15 14.638 12.645 -12.343 1.00 22.43 H new ATOM 0 HA2 GLY A 15 16.183 10.220 -12.672 1.00 42.03 H new ATOM 0 HA3 GLY A 15 17.152 11.679 -12.708 1.00 42.03 H new ATOM 197 N ASN A 16 17.300 11.707 -10.237 1.00 73.10 N ATOM 198 CA ASN A 16 17.396 11.801 -8.784 1.00 43.23 C ATOM 199 C ASN A 16 16.272 12.665 -8.219 1.00 62.31 C ATOM 200 O ASN A 16 15.598 12.276 -7.265 1.00 1.25 O ATOM 201 CB ASN A 16 18.753 12.381 -8.379 1.00 34.33 C ATOM 202 CG ASN A 16 19.225 13.466 -9.329 1.00 31.44 C ATOM 203 OD1 ASN A 16 18.916 14.643 -9.146 1.00 62.41 O ATOM 204 ND2 ASN A 16 19.978 13.071 -10.349 1.00 23.34 N ATOM 0 H ASN A 16 18.154 11.961 -10.734 1.00 73.10 H new ATOM 0 HA ASN A 16 17.300 10.796 -8.372 1.00 43.23 H new ATOM 0 HB2 ASN A 16 18.684 12.789 -7.371 1.00 34.33 H new ATOM 0 HB3 ASN A 16 19.493 11.581 -8.349 1.00 34.33 H new ATOM 0 HD21 ASN A 16 20.326 13.755 -11.021 1.00 23.34 H new ATOM 0 HD22 ASN A 16 20.209 12.084 -10.460 1.00 23.34 H new ATOM 211 N ILE A 17 16.077 13.836 -8.816 1.00 2.24 N ATOM 212 CA ILE A 17 15.034 14.752 -8.373 1.00 3.55 C ATOM 213 C ILE A 17 13.647 14.168 -8.619 1.00 2.42 C ATOM 214 O ILE A 17 12.653 14.649 -8.075 1.00 14.11 O ATOM 215 CB ILE A 17 15.139 16.113 -9.088 1.00 21.12 C ATOM 216 CG1 ILE A 17 16.593 16.587 -9.117 1.00 24.31 C ATOM 217 CG2 ILE A 17 14.255 17.142 -8.401 1.00 53.02 C ATOM 218 CD1 ILE A 17 17.261 16.574 -7.760 1.00 32.52 C ATOM 0 H ILE A 17 16.627 14.172 -9.607 1.00 2.24 H new ATOM 0 HA ILE A 17 15.179 14.900 -7.303 1.00 3.55 H new ATOM 0 HB ILE A 17 14.794 15.995 -10.115 1.00 21.12 H new ATOM 0 HG12 ILE A 17 17.160 15.952 -9.798 1.00 24.31 H new ATOM 0 HG13 ILE A 17 16.629 17.599 -9.521 1.00 24.31 H new ATOM 0 HG21 ILE A 17 14.340 18.098 -8.918 1.00 53.02 H new ATOM 0 HG22 ILE A 17 13.218 16.806 -8.427 1.00 53.02 H new ATOM 0 HG23 ILE A 17 14.572 17.260 -7.365 1.00 53.02 H new ATOM 0 HD11 ILE A 17 18.289 16.922 -7.857 1.00 32.52 H new ATOM 0 HD12 ILE A 17 16.718 17.231 -7.081 1.00 32.52 H new ATOM 0 HD13 ILE A 17 17.258 15.559 -7.363 1.00 32.52 H new ATOM 230 N THR A 18 13.588 13.125 -9.441 1.00 54.43 N ATOM 231 CA THR A 18 12.324 12.474 -9.759 1.00 33.10 C ATOM 232 C THR A 18 11.318 13.471 -10.323 1.00 73.43 C ATOM 233 O THR A 18 10.107 13.263 -10.238 1.00 62.14 O ATOM 234 CB THR A 18 11.714 11.793 -8.518 1.00 44.42 C ATOM 235 OG1 THR A 18 12.680 11.747 -7.462 1.00 43.32 O ATOM 236 CG2 THR A 18 11.248 10.383 -8.849 1.00 2.51 C ATOM 0 H THR A 18 14.401 12.713 -9.898 1.00 54.43 H new ATOM 0 HA THR A 18 12.540 11.715 -10.511 1.00 33.10 H new ATOM 0 HB THR A 18 10.852 12.377 -8.196 1.00 44.42 H new ATOM 0 HG1 THR A 18 12.285 11.314 -6.676 1.00 43.32 H new ATOM 0 HG21 THR A 18 10.821 9.922 -7.958 1.00 2.51 H new ATOM 0 HG22 THR A 18 10.492 10.424 -9.634 1.00 2.51 H new ATOM 0 HG23 THR A 18 12.096 9.791 -9.193 1.00 2.51 H new ATOM 244 N LYS A 19 11.826 14.554 -10.900 1.00 55.43 N ATOM 245 CA LYS A 19 10.971 15.584 -11.481 1.00 20.22 C ATOM 246 C LYS A 19 10.117 15.011 -12.606 1.00 42.05 C ATOM 247 O LYS A 19 10.640 14.506 -13.601 1.00 65.01 O ATOM 248 CB LYS A 19 11.821 16.742 -12.009 1.00 4.22 C ATOM 249 CG LYS A 19 11.002 17.933 -12.476 1.00 44.25 C ATOM 250 CD LYS A 19 11.845 18.906 -13.285 1.00 64.44 C ATOM 251 CE LYS A 19 11.903 20.275 -12.625 1.00 74.31 C ATOM 252 NZ LYS A 19 10.648 21.048 -12.840 1.00 21.31 N1+ ATOM 0 H LYS A 19 12.825 14.742 -10.978 1.00 55.43 H new ATOM 0 HA LYS A 19 10.308 15.955 -10.699 1.00 20.22 H new ATOM 0 HB2 LYS A 19 12.505 17.067 -11.225 1.00 4.22 H new ATOM 0 HB3 LYS A 19 12.433 16.385 -12.838 1.00 4.22 H new ATOM 0 HG2 LYS A 19 10.165 17.585 -13.081 1.00 44.25 H new ATOM 0 HG3 LYS A 19 10.580 18.447 -11.612 1.00 44.25 H new ATOM 0 HD2 LYS A 19 12.855 18.510 -13.394 1.00 64.44 H new ATOM 0 HD3 LYS A 19 11.430 19.002 -14.288 1.00 64.44 H new ATOM 0 HE2 LYS A 19 12.077 20.156 -11.556 1.00 74.31 H new ATOM 0 HE3 LYS A 19 12.748 20.836 -13.025 1.00 74.31 H new ATOM 0 HZ1 LYS A 19 10.727 21.975 -12.375 1.00 21.31 H new ATOM 0 HZ2 LYS A 19 10.495 21.184 -13.860 1.00 21.31 H new ATOM 0 HZ3 LYS A 19 9.845 20.525 -12.436 1.00 21.31 H new ATOM 266 N CYS A 20 8.802 15.094 -12.447 1.00 15.45 N ATOM 267 CA CYS A 20 7.874 14.586 -13.450 1.00 22.32 C ATOM 268 C CYS A 20 7.594 15.641 -14.517 1.00 62.30 C ATOM 269 O CYS A 20 7.173 16.756 -14.206 1.00 24.21 O ATOM 270 CB CYS A 20 6.563 14.151 -12.791 1.00 3.14 C ATOM 271 SG CYS A 20 6.778 12.983 -11.409 1.00 52.15 S ATOM 0 H CYS A 20 8.353 15.509 -11.631 1.00 15.45 H new ATOM 0 HA CYS A 20 8.335 13.723 -13.930 1.00 22.32 H new ATOM 0 HB2 CYS A 20 6.040 15.036 -12.427 1.00 3.14 H new ATOM 0 HB3 CYS A 20 5.924 13.691 -13.545 1.00 3.14 H new ATOM 276 N ILE A 21 7.832 15.280 -15.773 1.00 54.51 N ATOM 277 CA ILE A 21 7.604 16.195 -16.886 1.00 35.22 C ATOM 278 C ILE A 21 6.680 15.573 -17.928 1.00 64.12 C ATOM 279 O ILE A 21 6.547 14.353 -18.026 1.00 50.34 O ATOM 280 CB ILE A 21 8.927 16.598 -17.563 1.00 75.31 C ATOM 281 CG1 ILE A 21 9.799 15.364 -17.802 1.00 65.44 C ATOM 282 CG2 ILE A 21 9.667 17.619 -16.712 1.00 62.11 C ATOM 283 CD1 ILE A 21 10.996 15.632 -18.688 1.00 31.14 C ATOM 0 H ILE A 21 8.182 14.362 -16.046 1.00 54.51 H new ATOM 0 HA ILE A 21 7.132 17.086 -16.471 1.00 35.22 H new ATOM 0 HB ILE A 21 8.701 17.053 -18.528 1.00 75.31 H new ATOM 0 HG12 ILE A 21 10.146 14.983 -16.842 1.00 65.44 H new ATOM 0 HG13 ILE A 21 9.190 14.581 -18.254 1.00 65.44 H new ATOM 0 HG21 ILE A 21 10.600 17.894 -17.203 1.00 62.11 H new ATOM 0 HG22 ILE A 21 9.047 18.507 -16.587 1.00 62.11 H new ATOM 0 HG23 ILE A 21 9.885 17.189 -15.735 1.00 62.11 H new ATOM 0 HD11 ILE A 21 11.568 14.713 -18.814 1.00 31.14 H new ATOM 0 HD12 ILE A 21 10.656 15.984 -19.662 1.00 31.14 H new ATOM 0 HD13 ILE A 21 11.627 16.392 -18.227 1.00 31.14 H new ATOM 295 N PRO A 22 6.029 16.430 -18.729 1.00 11.55 N ATOM 296 CA PRO A 22 5.109 15.988 -19.780 1.00 2.01 C ATOM 297 C PRO A 22 5.834 15.308 -20.936 1.00 61.32 C ATOM 298 O PRO A 22 6.894 15.761 -21.368 1.00 21.34 O ATOM 299 CB PRO A 22 4.456 17.290 -20.251 1.00 11.45 C ATOM 300 CG PRO A 22 5.448 18.352 -19.922 1.00 21.31 C ATOM 301 CD PRO A 22 6.141 17.897 -18.668 1.00 1.44 C ATOM 0 HA PRO A 22 4.398 15.247 -19.414 1.00 2.01 H new ATOM 0 HB2 PRO A 22 4.245 17.263 -21.320 1.00 11.45 H new ATOM 0 HB3 PRO A 22 3.507 17.463 -19.743 1.00 11.45 H new ATOM 0 HG2 PRO A 22 6.161 18.485 -20.735 1.00 21.31 H new ATOM 0 HG3 PRO A 22 4.955 19.312 -19.769 1.00 21.31 H new ATOM 0 HD2 PRO A 22 7.182 18.220 -18.644 1.00 1.44 H new ATOM 0 HD3 PRO A 22 5.662 18.300 -17.776 1.00 1.44 H new ATOM 309 N GLN A 23 5.256 14.220 -21.433 1.00 22.50 N ATOM 310 CA GLN A 23 5.849 13.478 -22.540 1.00 72.51 C ATOM 311 C GLN A 23 6.243 14.416 -23.676 1.00 33.53 C ATOM 312 O GLN A 23 7.158 14.125 -24.446 1.00 73.00 O ATOM 313 CB GLN A 23 4.872 12.419 -23.053 1.00 32.04 C ATOM 314 CG GLN A 23 5.237 11.002 -22.640 1.00 24.22 C ATOM 315 CD GLN A 23 4.727 10.648 -21.257 1.00 22.41 C ATOM 316 OE1 GLN A 23 3.554 10.849 -20.944 1.00 61.23 O ATOM 317 NE2 GLN A 23 5.610 10.115 -20.419 1.00 11.31 N ATOM 0 H GLN A 23 4.378 13.832 -21.087 1.00 22.50 H new ATOM 0 HA GLN A 23 6.749 12.985 -22.172 1.00 72.51 H new ATOM 0 HB2 GLN A 23 3.873 12.650 -22.684 1.00 32.04 H new ATOM 0 HB3 GLN A 23 4.830 12.472 -24.141 1.00 32.04 H new ATOM 0 HG2 GLN A 23 4.827 10.299 -23.365 1.00 24.22 H new ATOM 0 HG3 GLN A 23 6.321 10.888 -22.664 1.00 24.22 H new ATOM 0 HE21 GLN A 23 6.573 9.966 -20.720 1.00 11.31 H new ATOM 0 HE22 GLN A 23 5.325 9.855 -19.475 1.00 11.31 H new ATOM 326 N PHE A 24 5.546 15.543 -23.773 1.00 51.15 N ATOM 327 CA PHE A 24 5.822 16.524 -24.816 1.00 51.24 C ATOM 328 C PHE A 24 7.303 16.891 -24.840 1.00 74.14 C ATOM 329 O PHE A 24 7.849 17.246 -25.885 1.00 72.31 O ATOM 330 CB PHE A 24 4.977 17.781 -24.600 1.00 3.53 C ATOM 331 CG PHE A 24 3.902 17.967 -25.631 1.00 43.03 C ATOM 332 CD1 PHE A 24 2.644 17.417 -25.445 1.00 50.42 C ATOM 333 CD2 PHE A 24 4.149 18.690 -26.787 1.00 0.44 C ATOM 334 CE1 PHE A 24 1.652 17.586 -26.393 1.00 42.14 C ATOM 335 CE2 PHE A 24 3.161 18.863 -27.738 1.00 61.05 C ATOM 336 CZ PHE A 24 1.911 18.310 -27.541 1.00 13.34 C ATOM 0 H PHE A 24 4.786 15.800 -23.143 1.00 51.15 H new ATOM 0 HA PHE A 24 5.561 16.079 -25.776 1.00 51.24 H new ATOM 0 HB2 PHE A 24 4.518 17.735 -23.613 1.00 3.53 H new ATOM 0 HB3 PHE A 24 5.630 18.653 -24.607 1.00 3.53 H new ATOM 0 HD1 PHE A 24 2.436 16.850 -24.550 1.00 50.42 H new ATOM 0 HD2 PHE A 24 5.125 19.124 -26.947 1.00 0.44 H new ATOM 0 HE1 PHE A 24 0.675 17.152 -26.236 1.00 42.14 H new ATOM 0 HE2 PHE A 24 3.366 19.430 -28.634 1.00 61.05 H new ATOM 0 HZ PHE A 24 1.137 18.443 -28.283 1.00 13.34 H new ATOM 346 N TRP A 25 7.947 16.801 -23.682 1.00 52.21 N ATOM 347 CA TRP A 25 9.365 17.124 -23.569 1.00 74.43 C ATOM 348 C TRP A 25 10.191 15.865 -23.329 1.00 10.50 C ATOM 349 O TRP A 25 10.916 15.768 -22.338 1.00 30.35 O ATOM 350 CB TRP A 25 9.592 18.124 -22.434 1.00 60.42 C ATOM 351 CG TRP A 25 8.551 19.200 -22.373 1.00 65.02 C ATOM 352 CD1 TRP A 25 7.772 19.646 -23.402 1.00 63.23 C ATOM 353 CD2 TRP A 25 8.180 19.968 -21.223 1.00 55.44 C ATOM 354 NE1 TRP A 25 6.937 20.644 -22.962 1.00 2.13 N ATOM 355 CE2 TRP A 25 7.167 20.860 -21.628 1.00 41.33 C ATOM 356 CE3 TRP A 25 8.601 19.987 -19.892 1.00 13.32 C ATOM 357 CZ2 TRP A 25 6.573 21.760 -20.748 1.00 1.43 C ATOM 358 CZ3 TRP A 25 8.011 20.881 -19.019 1.00 54.45 C ATOM 359 CH2 TRP A 25 7.004 21.757 -19.449 1.00 45.22 C ATOM 0 H TRP A 25 7.510 16.507 -22.808 1.00 52.21 H new ATOM 0 HA TRP A 25 9.687 17.574 -24.508 1.00 74.43 H new ATOM 0 HB2 TRP A 25 9.606 17.588 -21.485 1.00 60.42 H new ATOM 0 HB3 TRP A 25 10.573 18.584 -22.555 1.00 60.42 H new ATOM 0 HD1 TRP A 25 7.807 19.269 -24.414 1.00 63.23 H new ATOM 0 HE1 TRP A 25 6.256 21.143 -23.535 1.00 2.13 H new ATOM 0 HE3 TRP A 25 9.374 19.315 -19.551 1.00 13.32 H new ATOM 0 HZ2 TRP A 25 5.799 22.437 -21.079 1.00 1.43 H new ATOM 0 HZ3 TRP A 25 8.331 20.905 -17.988 1.00 54.45 H new ATOM 0 HH2 TRP A 25 6.560 22.442 -18.742 1.00 45.22 H new ATOM 370 N ARG A 26 10.078 14.905 -24.240 1.00 4.42 N ATOM 371 CA ARG A 26 10.816 13.652 -24.126 1.00 11.34 C ATOM 372 C ARG A 26 11.618 13.376 -25.394 1.00 21.34 C ATOM 373 O ARG A 26 11.079 13.400 -26.500 1.00 63.31 O ATOM 374 CB ARG A 26 9.855 12.494 -23.855 1.00 51.02 C ATOM 375 CG ARG A 26 10.537 11.252 -23.304 1.00 10.23 C ATOM 376 CD ARG A 26 9.569 10.391 -22.507 1.00 4.51 C ATOM 377 NE ARG A 26 10.264 9.398 -21.693 1.00 34.20 N ATOM 378 CZ ARG A 26 10.882 8.336 -22.199 1.00 74.25 C ATOM 379 NH1 ARG A 26 10.892 8.133 -23.509 1.00 73.24 N1+ ATOM 380 NH2 ARG A 26 11.492 7.476 -21.394 1.00 73.12 N ATOM 0 H ARG A 26 9.483 14.970 -25.066 1.00 4.42 H new ATOM 0 HA ARG A 26 11.510 13.742 -23.291 1.00 11.34 H new ATOM 0 HB2 ARG A 26 9.093 12.823 -23.149 1.00 51.02 H new ATOM 0 HB3 ARG A 26 9.341 12.235 -24.781 1.00 51.02 H new ATOM 0 HG2 ARG A 26 10.952 10.669 -24.126 1.00 10.23 H new ATOM 0 HG3 ARG A 26 11.372 11.546 -22.668 1.00 10.23 H new ATOM 0 HD2 ARG A 26 8.963 11.028 -21.863 1.00 4.51 H new ATOM 0 HD3 ARG A 26 8.886 9.886 -23.190 1.00 4.51 H new ATOM 0 HE ARG A 26 10.276 9.526 -20.681 1.00 34.20 H new ATOM 0 HH11 ARG A 26 10.425 8.793 -24.131 1.00 73.24 H new ATOM 0 HH12 ARG A 26 11.367 7.317 -23.895 1.00 73.24 H new ATOM 0 HH21 ARG A 26 11.487 7.630 -20.386 1.00 73.12 H new ATOM 0 HH22 ARG A 26 11.966 6.661 -21.783 1.00 73.12 H new ATOM 394 N CYS A 27 12.911 13.115 -25.224 1.00 74.15 N ATOM 395 CA CYS A 27 13.789 12.835 -26.354 1.00 21.00 C ATOM 396 C CYS A 27 13.670 13.922 -27.418 1.00 13.33 C ATOM 397 O CYS A 27 13.855 13.664 -28.608 1.00 32.04 O ATOM 398 CB CYS A 27 13.453 11.472 -26.962 1.00 22.51 C ATOM 399 SG CYS A 27 14.768 10.786 -28.022 1.00 13.03 S ATOM 0 H CYS A 27 13.373 13.092 -24.315 1.00 74.15 H new ATOM 0 HA CYS A 27 14.816 12.820 -25.989 1.00 21.00 H new ATOM 0 HB2 CYS A 27 13.246 10.768 -26.156 1.00 22.51 H new ATOM 0 HB3 CYS A 27 12.539 11.563 -27.548 1.00 22.51 H new ATOM 0 HG CYS A 27 15.153 11.688 -28.875 1.00 13.03 H new ATOM 404 N ASP A 28 13.361 15.138 -26.981 1.00 35.11 N ATOM 405 CA ASP A 28 13.217 16.265 -27.895 1.00 62.12 C ATOM 406 C ASP A 28 14.506 17.080 -27.957 1.00 51.40 C ATOM 407 O ASP A 28 14.862 17.617 -29.005 1.00 5.11 O ATOM 408 CB ASP A 28 12.054 17.158 -27.461 1.00 25.53 C ATOM 409 CG ASP A 28 12.455 18.147 -26.383 1.00 73.23 C ATOM 410 OD1 ASP A 28 12.917 17.702 -25.311 1.00 64.23 O ATOM 411 OD2 ASP A 28 12.308 19.365 -26.612 1.00 14.21 O1- ATOM 0 H ASP A 28 13.205 15.368 -26.000 1.00 35.11 H new ATOM 0 HA ASP A 28 13.008 15.871 -28.889 1.00 62.12 H new ATOM 0 HB2 ASP A 28 11.675 17.702 -28.326 1.00 25.53 H new ATOM 0 HB3 ASP A 28 11.239 16.535 -27.093 1.00 25.53 H new ATOM 416 N GLY A 29 15.199 17.169 -26.826 1.00 45.41 N ATOM 417 CA GLY A 29 16.439 17.921 -26.774 1.00 0.22 C ATOM 418 C GLY A 29 16.367 19.089 -25.810 1.00 43.11 C ATOM 419 O GLY A 29 16.801 20.196 -26.134 1.00 75.31 O ATOM 0 H GLY A 29 14.924 16.734 -25.945 1.00 45.41 H new ATOM 0 HA2 GLY A 29 17.251 17.257 -26.476 1.00 0.22 H new ATOM 0 HA3 GLY A 29 16.679 18.291 -27.771 1.00 0.22 H new ATOM 423 N GLN A 30 15.818 18.845 -24.625 1.00 64.11 N ATOM 424 CA GLN A 30 15.690 19.886 -23.613 1.00 4.44 C ATOM 425 C GLN A 30 16.269 19.425 -22.280 1.00 61.43 C ATOM 426 O GLN A 30 16.073 18.281 -21.870 1.00 24.14 O ATOM 427 CB GLN A 30 14.222 20.277 -23.437 1.00 12.30 C ATOM 428 CG GLN A 30 14.028 21.632 -22.773 1.00 72.42 C ATOM 429 CD GLN A 30 14.204 22.786 -23.739 1.00 3.24 C ATOM 430 OE1 GLN A 30 15.125 23.592 -23.601 1.00 23.41 O ATOM 431 NE2 GLN A 30 13.319 22.873 -24.725 1.00 63.05 N ATOM 0 H GLN A 30 15.455 17.935 -24.342 1.00 64.11 H new ATOM 0 HA GLN A 30 16.253 20.756 -23.950 1.00 4.44 H new ATOM 0 HB2 GLN A 30 13.738 20.288 -24.414 1.00 12.30 H new ATOM 0 HB3 GLN A 30 13.721 19.515 -22.841 1.00 12.30 H new ATOM 0 HG2 GLN A 30 13.031 21.678 -22.336 1.00 72.42 H new ATOM 0 HG3 GLN A 30 14.740 21.737 -21.955 1.00 72.42 H new ATOM 0 HE21 GLN A 30 12.572 22.183 -24.802 1.00 63.05 H new ATOM 0 HE22 GLN A 30 13.387 23.630 -25.406 1.00 63.05 H new ATOM 440 N VAL A 31 16.982 20.322 -21.608 1.00 2.04 N ATOM 441 CA VAL A 31 17.589 20.008 -20.320 1.00 61.40 C ATOM 442 C VAL A 31 16.616 20.266 -19.175 1.00 62.13 C ATOM 443 O VAL A 31 17.006 20.283 -18.007 1.00 74.34 O ATOM 444 CB VAL A 31 18.870 20.832 -20.087 1.00 22.25 C ATOM 445 CG1 VAL A 31 19.682 20.244 -18.943 1.00 24.15 C ATOM 446 CG2 VAL A 31 19.699 20.899 -21.360 1.00 2.11 C ATOM 0 H VAL A 31 17.154 21.273 -21.934 1.00 2.04 H new ATOM 0 HA VAL A 31 17.846 18.949 -20.342 1.00 61.40 H new ATOM 0 HB VAL A 31 18.583 21.847 -19.813 1.00 22.25 H new ATOM 0 HG11 VAL A 31 20.583 20.839 -18.793 1.00 24.15 H new ATOM 0 HG12 VAL A 31 19.085 20.253 -18.031 1.00 24.15 H new ATOM 0 HG13 VAL A 31 19.961 19.218 -19.184 1.00 24.15 H new ATOM 0 HG21 VAL A 31 20.600 21.485 -21.177 1.00 2.11 H new ATOM 0 HG22 VAL A 31 19.978 19.891 -21.666 1.00 2.11 H new ATOM 0 HG23 VAL A 31 19.114 21.370 -22.150 1.00 2.11 H new ATOM 456 N ASP A 32 15.349 20.468 -19.518 1.00 72.25 N ATOM 457 CA ASP A 32 14.318 20.724 -18.520 1.00 30.14 C ATOM 458 C ASP A 32 14.526 19.850 -17.287 1.00 62.34 C ATOM 459 O ASP A 32 14.329 20.295 -16.156 1.00 43.24 O ATOM 460 CB ASP A 32 12.930 20.471 -19.112 1.00 33.23 C ATOM 461 CG ASP A 32 12.933 19.356 -20.138 1.00 71.32 C ATOM 462 OD1 ASP A 32 13.668 18.367 -19.937 1.00 73.44 O1- ATOM 463 OD2 ASP A 32 12.201 19.473 -21.144 1.00 2.43 O ATOM 0 H ASP A 32 15.011 20.459 -20.480 1.00 72.25 H new ATOM 0 HA ASP A 32 14.391 21.769 -18.219 1.00 30.14 H new ATOM 0 HB2 ASP A 32 12.236 20.221 -18.310 1.00 33.23 H new ATOM 0 HB3 ASP A 32 12.564 21.387 -19.576 1.00 33.23 H new ATOM 468 N CYS A 33 14.924 18.602 -17.514 1.00 22.05 N ATOM 469 CA CYS A 33 15.157 17.664 -16.422 1.00 21.22 C ATOM 470 C CYS A 33 16.294 18.145 -15.525 1.00 22.50 C ATOM 471 O CYS A 33 17.408 18.385 -15.992 1.00 23.00 O ATOM 472 CB CYS A 33 15.482 16.276 -16.976 1.00 64.34 C ATOM 473 SG CYS A 33 14.024 15.212 -17.221 1.00 72.43 S ATOM 0 H CYS A 33 15.092 18.217 -18.444 1.00 22.05 H new ATOM 0 HA CYS A 33 14.247 17.606 -15.825 1.00 21.22 H new ATOM 0 HB2 CYS A 33 16.000 16.389 -17.928 1.00 64.34 H new ATOM 0 HB3 CYS A 33 16.172 15.777 -16.295 1.00 64.34 H new ATOM 478 N ASP A 34 16.005 18.282 -14.236 1.00 1.24 N ATOM 479 CA ASP A 34 17.003 18.733 -13.273 1.00 73.11 C ATOM 480 C ASP A 34 18.260 17.873 -13.351 1.00 32.24 C ATOM 481 O ASP A 34 19.355 18.327 -13.021 1.00 23.24 O ATOM 482 CB ASP A 34 16.429 18.693 -11.856 1.00 24.24 C ATOM 483 CG ASP A 34 17.190 19.588 -10.897 1.00 14.11 C ATOM 484 OD1 ASP A 34 18.199 19.123 -10.326 1.00 12.22 O ATOM 485 OD2 ASP A 34 16.777 20.752 -10.719 1.00 2.51 O1- ATOM 0 H ASP A 34 15.088 18.087 -13.834 1.00 1.24 H new ATOM 0 HA ASP A 34 17.272 19.760 -13.519 1.00 73.11 H new ATOM 0 HB2 ASP A 34 15.383 18.999 -11.882 1.00 24.24 H new ATOM 0 HB3 ASP A 34 16.452 17.668 -11.487 1.00 24.24 H new ATOM 490 N ASN A 35 18.094 16.629 -13.786 1.00 62.22 N ATOM 491 CA ASN A 35 19.216 15.704 -13.905 1.00 44.43 C ATOM 492 C ASN A 35 19.650 15.560 -15.361 1.00 60.32 C ATOM 493 O ASN A 35 20.729 15.043 -15.650 1.00 14.32 O ATOM 494 CB ASN A 35 18.839 14.336 -13.336 1.00 53.03 C ATOM 495 CG ASN A 35 17.368 14.016 -13.527 1.00 24.24 C ATOM 496 OD1 ASN A 35 16.979 13.402 -14.520 1.00 53.44 O ATOM 497 ND2 ASN A 35 16.544 14.432 -12.572 1.00 53.10 N ATOM 0 H ASN A 35 17.194 16.237 -14.062 1.00 62.22 H new ATOM 0 HA ASN A 35 20.051 16.110 -13.334 1.00 44.43 H new ATOM 0 HB2 ASN A 35 19.441 13.566 -13.819 1.00 53.03 H new ATOM 0 HB3 ASN A 35 19.079 14.309 -12.273 1.00 53.03 H new ATOM 0 HD21 ASN A 35 15.544 14.246 -12.645 1.00 53.10 H new ATOM 0 HD22 ASN A 35 16.911 14.938 -11.766 1.00 53.10 H new ATOM 504 N GLY A 36 18.800 16.021 -16.275 1.00 22.14 N ATOM 505 CA GLY A 36 19.114 15.934 -17.689 1.00 44.15 C ATOM 506 C GLY A 36 19.167 14.503 -18.184 1.00 44.23 C ATOM 507 O GLY A 36 19.861 14.201 -19.156 1.00 21.24 O ATOM 0 H GLY A 36 17.901 16.452 -16.061 1.00 22.14 H new ATOM 0 HA2 GLY A 36 18.366 16.485 -18.259 1.00 44.15 H new ATOM 0 HA3 GLY A 36 20.074 16.415 -17.875 1.00 44.15 H new ATOM 511 N SER A 37 18.435 13.619 -17.515 1.00 32.22 N ATOM 512 CA SER A 37 18.406 12.210 -17.890 1.00 32.13 C ATOM 513 C SER A 37 17.587 12.002 -19.159 1.00 74.15 C ATOM 514 O SER A 37 17.548 10.903 -19.714 1.00 2.23 O ATOM 515 CB SER A 37 17.824 11.369 -16.751 1.00 4.42 C ATOM 516 OG SER A 37 18.139 9.998 -16.919 1.00 34.43 O ATOM 0 H SER A 37 17.854 13.853 -16.710 1.00 32.22 H new ATOM 0 HA SER A 37 19.430 11.890 -18.083 1.00 32.13 H new ATOM 0 HB2 SER A 37 18.216 11.721 -15.797 1.00 4.42 H new ATOM 0 HB3 SER A 37 16.742 11.496 -16.717 1.00 4.42 H new ATOM 0 HG SER A 37 18.149 9.779 -17.874 1.00 34.43 H new ATOM 522 N ASP A 38 16.933 13.065 -19.615 1.00 21.53 N ATOM 523 CA ASP A 38 16.115 13.001 -20.820 1.00 70.12 C ATOM 524 C ASP A 38 16.954 13.285 -22.063 1.00 24.15 C ATOM 525 O ASP A 38 16.570 12.932 -23.176 1.00 73.22 O ATOM 526 CB ASP A 38 14.960 13.999 -20.731 1.00 53.22 C ATOM 527 CG ASP A 38 13.635 13.391 -21.152 1.00 44.03 C ATOM 528 OD1 ASP A 38 13.548 12.147 -21.216 1.00 34.12 O ATOM 529 OD2 ASP A 38 12.688 14.159 -21.417 1.00 34.22 O1- ATOM 0 H ASP A 38 16.954 13.982 -19.168 1.00 21.53 H new ATOM 0 HA ASP A 38 15.709 11.993 -20.900 1.00 70.12 H new ATOM 0 HB2 ASP A 38 14.879 14.366 -19.708 1.00 53.22 H new ATOM 0 HB3 ASP A 38 15.178 14.860 -21.363 1.00 53.22 H new ATOM 534 N GLU A 39 18.101 13.927 -21.862 1.00 40.40 N ATOM 535 CA GLU A 39 18.993 14.260 -22.967 1.00 15.43 C ATOM 536 C GLU A 39 20.378 13.657 -22.749 1.00 14.12 C ATOM 537 O GLU A 39 21.393 14.283 -23.051 1.00 52.22 O ATOM 538 CB GLU A 39 19.105 15.778 -23.120 1.00 43.21 C ATOM 539 CG GLU A 39 17.774 16.463 -23.388 1.00 4.00 C ATOM 540 CD GLU A 39 16.978 15.782 -24.482 1.00 43.43 C ATOM 541 OE1 GLU A 39 17.601 15.244 -25.422 1.00 31.11 O ATOM 542 OE2 GLU A 39 15.731 15.787 -24.401 1.00 24.22 O1- ATOM 0 H GLU A 39 18.434 14.226 -20.946 1.00 40.40 H new ATOM 0 HA GLU A 39 18.572 13.839 -23.880 1.00 15.43 H new ATOM 0 HB2 GLU A 39 19.542 16.195 -22.213 1.00 43.21 H new ATOM 0 HB3 GLU A 39 19.791 16.003 -23.937 1.00 43.21 H new ATOM 0 HG2 GLU A 39 17.186 16.477 -22.471 1.00 4.00 H new ATOM 0 HG3 GLU A 39 17.954 17.501 -23.667 1.00 4.00 H new ATOM 549 N GLN A 40 20.408 12.436 -22.223 1.00 0.33 N ATOM 550 CA GLN A 40 21.667 11.749 -21.963 1.00 70.34 C ATOM 551 C GLN A 40 21.750 10.448 -22.755 1.00 60.43 C ATOM 552 O GLN A 40 22.834 10.013 -23.143 1.00 53.12 O ATOM 553 CB GLN A 40 21.817 11.459 -20.469 1.00 4.50 C ATOM 554 CG GLN A 40 20.724 10.563 -19.910 1.00 52.11 C ATOM 555 CD GLN A 40 21.040 10.057 -18.516 1.00 61.33 C ATOM 556 OE1 GLN A 40 21.658 10.757 -17.714 1.00 41.20 O ATOM 557 NE2 GLN A 40 20.617 8.833 -18.221 1.00 11.22 N ATOM 0 H GLN A 40 19.576 11.904 -21.969 1.00 0.33 H new ATOM 0 HA GLN A 40 22.480 12.402 -22.282 1.00 70.34 H new ATOM 0 HB2 GLN A 40 22.785 10.989 -20.294 1.00 4.50 H new ATOM 0 HB3 GLN A 40 21.817 12.402 -19.923 1.00 4.50 H new ATOM 0 HG2 GLN A 40 19.784 11.114 -19.888 1.00 52.11 H new ATOM 0 HG3 GLN A 40 20.580 9.713 -20.577 1.00 52.11 H new ATOM 0 HE21 GLN A 40 20.108 8.288 -18.917 1.00 11.22 H new ATOM 0 HE22 GLN A 40 20.801 8.438 -17.299 1.00 11.22 H new