USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 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 Single : A 4 ASN : amide:sc= -0.0451 X(o=-0.045,f=-0.045) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0124 USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= -0.0063 (180deg=-0.118) USER MOD Single : A 8 SER OG : rot 87:sc= 1.22 USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0743) USER MOD Single : A 20 THR OG1 : rot 72:sc= 1.24 USER MOD Single : A 22 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0299) USER MOD Single : A 26 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0622) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 3 3.301 -3.897 -4.930 1.00 73.31 N ATOM 38 CA ILE A 3 2.901 -4.683 -6.100 1.00 2.45 C ATOM 39 C ILE A 3 1.409 -4.971 -6.003 1.00 33.10 C ATOM 40 O ILE A 3 0.648 -4.742 -6.944 1.00 4.43 O ATOM 41 CB ILE A 3 3.658 -6.060 -6.258 1.00 52.13 C ATOM 42 CG1 ILE A 3 5.187 -5.908 -6.388 1.00 12.14 C ATOM 43 CG2 ILE A 3 3.127 -6.831 -7.463 1.00 30.32 C ATOM 44 CD1 ILE A 3 5.919 -5.599 -5.104 1.00 2.21 C ATOM 0 HA ILE A 3 3.161 -4.083 -6.972 1.00 2.45 H new ATOM 0 HB ILE A 3 3.463 -6.612 -5.339 1.00 52.13 H new ATOM 0 HG12 ILE A 3 5.593 -6.830 -6.805 1.00 12.14 H new ATOM 0 HG13 ILE A 3 5.396 -5.115 -7.106 1.00 12.14 H new ATOM 0 HG21 ILE A 3 3.662 -7.777 -7.554 1.00 30.32 H new ATOM 0 HG22 ILE A 3 2.063 -7.027 -7.330 1.00 30.32 H new ATOM 0 HG23 ILE A 3 3.277 -6.241 -8.367 1.00 30.32 H new ATOM 0 HD11 ILE A 3 6.987 -5.512 -5.306 1.00 2.21 H new ATOM 0 HD12 ILE A 3 5.550 -4.660 -4.692 1.00 2.21 H new ATOM 0 HD13 ILE A 3 5.749 -6.402 -4.386 1.00 2.21 H new ATOM 56 N ASN A 4 0.980 -5.425 -4.844 1.00 2.32 N ATOM 57 CA ASN A 4 -0.418 -5.713 -4.657 1.00 0.53 C ATOM 58 C ASN A 4 -1.243 -4.443 -4.620 1.00 44.32 C ATOM 59 O ASN A 4 -2.412 -4.434 -5.007 1.00 31.52 O ATOM 60 CB ASN A 4 -0.703 -6.591 -3.433 1.00 53.44 C ATOM 61 CG ASN A 4 -2.190 -6.832 -3.299 1.00 74.25 C ATOM 62 OD1 ASN A 4 -2.885 -6.162 -2.525 1.00 3.23 O ATOM 63 ND2 ASN A 4 -2.700 -7.706 -4.114 1.00 41.03 N ATOM 0 H ASN A 4 1.572 -5.599 -4.032 1.00 2.32 H new ATOM 0 HA ASN A 4 -0.720 -6.297 -5.526 1.00 0.53 H new ATOM 0 HB2 ASN A 4 -0.180 -7.543 -3.529 1.00 53.44 H new ATOM 0 HB3 ASN A 4 -0.323 -6.108 -2.533 1.00 53.44 H new ATOM 0 HD21 ASN A 4 -3.708 -7.860 -4.131 1.00 41.03 H new ATOM 0 HD22 ASN A 4 -2.092 -8.238 -4.737 1.00 41.03 H new ATOM 70 N THR A 5 -0.633 -3.368 -4.213 1.00 34.44 N ATOM 71 CA THR A 5 -1.307 -2.110 -4.147 1.00 21.32 C ATOM 72 C THR A 5 -1.709 -1.651 -5.546 1.00 40.22 C ATOM 73 O THR A 5 -2.836 -1.256 -5.753 1.00 22.33 O ATOM 74 CB THR A 5 -0.404 -1.070 -3.543 1.00 4.14 C ATOM 75 OG1 THR A 5 0.243 -1.634 -2.392 1.00 73.31 O ATOM 76 CG2 THR A 5 -1.198 0.162 -3.127 1.00 54.00 C ATOM 0 H THR A 5 0.343 -3.341 -3.919 1.00 34.44 H new ATOM 0 HA THR A 5 -2.197 -2.233 -3.530 1.00 21.32 H new ATOM 0 HB THR A 5 0.335 -0.766 -4.284 1.00 4.14 H new ATOM 0 HG1 THR A 5 0.836 -0.966 -1.990 1.00 73.31 H new ATOM 0 HG21 THR A 5 -0.524 0.900 -2.693 1.00 54.00 H new ATOM 0 HG22 THR A 5 -1.690 0.590 -4.000 1.00 54.00 H new ATOM 0 HG23 THR A 5 -1.949 -0.121 -2.390 1.00 54.00 H new ATOM 84 N ILE A 6 -0.813 -1.787 -6.520 1.00 55.10 N ATOM 85 CA ILE A 6 -1.078 -1.338 -7.842 1.00 33.11 C ATOM 86 C ILE A 6 -2.053 -2.301 -8.521 1.00 72.24 C ATOM 87 O ILE A 6 -2.851 -1.911 -9.384 1.00 2.43 O ATOM 88 CB ILE A 6 0.242 -1.154 -8.656 1.00 55.31 C ATOM 89 CG1 ILE A 6 -0.007 -0.385 -9.906 1.00 60.32 C ATOM 90 CG2 ILE A 6 0.905 -2.446 -8.991 1.00 51.21 C ATOM 91 CD1 ILE A 6 -0.489 0.969 -9.595 1.00 14.21 C ATOM 0 H ILE A 6 0.106 -2.212 -6.395 1.00 55.10 H new ATOM 0 HA ILE A 6 -1.546 -0.355 -7.801 1.00 33.11 H new ATOM 0 HB ILE A 6 0.918 -0.596 -8.009 1.00 55.31 H new ATOM 0 HG12 ILE A 6 0.911 -0.324 -10.491 1.00 60.32 H new ATOM 0 HG13 ILE A 6 -0.742 -0.906 -10.519 1.00 60.32 H new ATOM 0 HG21 ILE A 6 1.816 -2.251 -9.557 1.00 51.21 H new ATOM 0 HG22 ILE A 6 1.155 -2.976 -8.072 1.00 51.21 H new ATOM 0 HG23 ILE A 6 0.230 -3.057 -9.590 1.00 51.21 H new ATOM 0 HD11 ILE A 6 -0.665 1.514 -10.522 1.00 14.21 H new ATOM 0 HD12 ILE A 6 -1.419 0.903 -9.031 1.00 14.21 H new ATOM 0 HD13 ILE A 6 0.259 1.494 -9.001 1.00 14.21 H new ATOM 103 N LYS A 7 -2.042 -3.536 -8.035 1.00 20.32 N ATOM 104 CA LYS A 7 -2.910 -4.558 -8.463 1.00 14.01 C ATOM 105 C LYS A 7 -4.315 -4.258 -7.923 1.00 75.54 C ATOM 106 O LYS A 7 -5.316 -4.716 -8.454 1.00 30.14 O ATOM 107 CB LYS A 7 -2.346 -5.854 -7.901 1.00 60.10 C ATOM 108 CG LYS A 7 -3.211 -7.053 -8.020 1.00 73.14 C ATOM 109 CD LYS A 7 -3.475 -7.446 -9.467 1.00 22.02 C ATOM 110 CE LYS A 7 -4.309 -8.720 -9.571 1.00 0.21 C ATOM 111 NZ LYS A 7 -5.630 -8.588 -8.930 1.00 21.22 N ATOM 0 H LYS A 7 -1.394 -3.836 -7.306 1.00 20.32 H new ATOM 0 HA LYS A 7 -2.986 -4.632 -9.548 1.00 14.01 H new ATOM 0 HB2 LYS A 7 -1.401 -6.062 -8.403 1.00 60.10 H new ATOM 0 HB3 LYS A 7 -2.119 -5.699 -6.846 1.00 60.10 H new ATOM 0 HG2 LYS A 7 -2.741 -7.888 -7.501 1.00 73.14 H new ATOM 0 HG3 LYS A 7 -4.161 -6.862 -7.521 1.00 73.14 H new ATOM 0 HD2 LYS A 7 -3.992 -6.632 -9.975 1.00 22.02 H new ATOM 0 HD3 LYS A 7 -2.525 -7.591 -9.982 1.00 22.02 H new ATOM 0 HE2 LYS A 7 -4.443 -8.977 -10.622 1.00 0.21 H new ATOM 0 HE3 LYS A 7 -3.766 -9.544 -9.108 1.00 0.21 H new ATOM 0 HZ1 LYS A 7 -6.206 -9.427 -9.145 1.00 21.22 H new ATOM 0 HZ2 LYS A 7 -5.510 -8.505 -7.900 1.00 21.22 H new ATOM 0 HZ3 LYS A 7 -6.108 -7.738 -9.292 1.00 21.22 H new ATOM 125 N SER A 8 -4.374 -3.457 -6.889 1.00 62.24 N ATOM 126 CA SER A 8 -5.634 -3.065 -6.324 1.00 44.53 C ATOM 127 C SER A 8 -6.069 -1.760 -6.953 1.00 55.14 C ATOM 128 O SER A 8 -7.195 -1.627 -7.383 1.00 72.05 O ATOM 129 CB SER A 8 -5.509 -2.926 -4.810 1.00 62.24 C ATOM 130 OG SER A 8 -4.970 -4.123 -4.235 1.00 12.43 O ATOM 0 H SER A 8 -3.557 -3.063 -6.421 1.00 62.24 H new ATOM 0 HA SER A 8 -6.386 -3.827 -6.529 1.00 44.53 H new ATOM 0 HB2 SER A 8 -4.866 -2.079 -4.569 1.00 62.24 H new ATOM 0 HB3 SER A 8 -6.487 -2.717 -4.377 1.00 62.24 H new ATOM 0 HG SER A 8 -3.991 -4.078 -4.244 1.00 12.43 H new ATOM 136 N LEU A 9 -5.143 -0.825 -7.049 1.00 61.22 N ATOM 137 CA LEU A 9 -5.410 0.477 -7.606 1.00 30.32 C ATOM 138 C LEU A 9 -5.921 0.381 -9.015 1.00 4.32 C ATOM 139 O LEU A 9 -7.075 0.662 -9.256 1.00 71.42 O ATOM 140 CB LEU A 9 -4.174 1.379 -7.546 1.00 34.22 C ATOM 141 CG LEU A 9 -3.623 1.661 -6.151 1.00 73.21 C ATOM 142 CD1 LEU A 9 -2.441 2.604 -6.218 1.00 42.22 C ATOM 143 CD2 LEU A 9 -4.708 2.212 -5.250 1.00 32.01 C ATOM 0 H LEU A 9 -4.180 -0.953 -6.739 1.00 61.22 H new ATOM 0 HA LEU A 9 -6.190 0.929 -6.993 1.00 30.32 H new ATOM 0 HB2 LEU A 9 -3.384 0.921 -8.142 1.00 34.22 H new ATOM 0 HB3 LEU A 9 -4.419 2.330 -8.018 1.00 34.22 H new ATOM 0 HG LEU A 9 -3.275 0.720 -5.725 1.00 73.21 H new ATOM 0 HD11 LEU A 9 -2.066 2.790 -5.211 1.00 42.22 H new ATOM 0 HD12 LEU A 9 -1.652 2.156 -6.822 1.00 42.22 H new ATOM 0 HD13 LEU A 9 -2.752 3.546 -6.669 1.00 42.22 H new ATOM 0 HD21 LEU A 9 -4.295 2.406 -4.260 1.00 32.01 H new ATOM 0 HD22 LEU A 9 -5.094 3.140 -5.671 1.00 32.01 H new ATOM 0 HD23 LEU A 9 -5.517 1.486 -5.169 1.00 32.01 H new ATOM 155 N ARG A 10 -5.089 -0.091 -9.913 1.00 24.43 N ATOM 156 CA ARG A 10 -5.447 -0.147 -11.322 1.00 63.02 C ATOM 157 C ARG A 10 -6.597 -1.117 -11.580 1.00 1.50 C ATOM 158 O ARG A 10 -7.642 -0.732 -12.102 1.00 40.34 O ATOM 159 CB ARG A 10 -4.251 -0.548 -12.193 1.00 21.34 C ATOM 160 CG ARG A 10 -4.602 -0.588 -13.670 1.00 3.14 C ATOM 161 CD ARG A 10 -3.479 -1.099 -14.536 1.00 4.23 C ATOM 162 NE ARG A 10 -3.878 -1.032 -15.940 1.00 71.31 N ATOM 163 CZ ARG A 10 -4.019 -2.067 -16.767 1.00 73.34 C ATOM 164 NH1 ARG A 10 -3.664 -3.293 -16.389 1.00 71.14 N ATOM 165 NH2 ARG A 10 -4.498 -1.861 -17.985 1.00 20.43 N ATOM 0 H ARG A 10 -4.156 -0.444 -9.699 1.00 24.43 H new ATOM 0 HA ARG A 10 -5.767 0.859 -11.593 1.00 63.02 H new ATOM 0 HB2 ARG A 10 -3.436 0.158 -12.034 1.00 21.34 H new ATOM 0 HB3 ARG A 10 -3.889 -1.528 -11.881 1.00 21.34 H new ATOM 0 HG2 ARG A 10 -5.478 -1.222 -13.811 1.00 3.14 H new ATOM 0 HG3 ARG A 10 -4.877 0.414 -13.998 1.00 3.14 H new ATOM 0 HD2 ARG A 10 -2.580 -0.504 -14.373 1.00 4.23 H new ATOM 0 HD3 ARG A 10 -3.235 -2.126 -14.265 1.00 4.23 H new ATOM 0 HE ARG A 10 -4.066 -0.106 -16.323 1.00 71.31 H new ATOM 0 HH11 ARG A 10 -3.279 -3.448 -15.457 1.00 71.14 H new ATOM 0 HH12 ARG A 10 -3.777 -4.077 -17.031 1.00 71.14 H new ATOM 0 HH21 ARG A 10 -4.754 -0.919 -18.280 1.00 20.43 H new ATOM 0 HH22 ARG A 10 -4.611 -2.645 -18.628 1.00 20.43 H new ATOM 179 N VAL A 11 -6.409 -2.352 -11.177 1.00 11.22 N ATOM 180 CA VAL A 11 -7.355 -3.411 -11.483 1.00 15.50 C ATOM 181 C VAL A 11 -8.747 -3.154 -10.889 1.00 1.41 C ATOM 182 O VAL A 11 -9.755 -3.434 -11.531 1.00 30.24 O ATOM 183 CB VAL A 11 -6.807 -4.807 -11.088 1.00 12.12 C ATOM 184 CG1 VAL A 11 -7.778 -5.914 -11.456 1.00 4.23 C ATOM 185 CG2 VAL A 11 -5.463 -5.048 -11.762 1.00 24.24 C ATOM 0 H VAL A 11 -5.602 -2.655 -10.631 1.00 11.22 H new ATOM 0 HA VAL A 11 -7.479 -3.406 -12.566 1.00 15.50 H new ATOM 0 HB VAL A 11 -6.680 -4.821 -10.006 1.00 12.12 H new ATOM 0 HG11 VAL A 11 -7.359 -6.877 -11.164 1.00 4.23 H new ATOM 0 HG12 VAL A 11 -8.723 -5.757 -10.936 1.00 4.23 H new ATOM 0 HG13 VAL A 11 -7.950 -5.904 -12.532 1.00 4.23 H new ATOM 0 HG21 VAL A 11 -5.085 -6.031 -11.479 1.00 24.24 H new ATOM 0 HG22 VAL A 11 -5.586 -5.004 -12.844 1.00 24.24 H new ATOM 0 HG23 VAL A 11 -4.755 -4.282 -11.446 1.00 24.24 H new ATOM 195 N LEU A 12 -8.822 -2.558 -9.712 1.00 72.32 N ATOM 196 CA LEU A 12 -10.134 -2.282 -9.141 1.00 23.12 C ATOM 197 C LEU A 12 -10.733 -1.039 -9.741 1.00 24.32 C ATOM 198 O LEU A 12 -11.950 -0.876 -9.767 1.00 53.10 O ATOM 199 CB LEU A 12 -10.143 -2.274 -7.616 1.00 20.51 C ATOM 200 CG LEU A 12 -9.677 -3.577 -6.946 1.00 33.34 C ATOM 201 CD1 LEU A 12 -9.669 -3.435 -5.436 1.00 33.11 C ATOM 202 CD2 LEU A 12 -10.546 -4.759 -7.369 1.00 44.30 C ATOM 0 H LEU A 12 -8.024 -2.264 -9.148 1.00 72.32 H new ATOM 0 HA LEU A 12 -10.780 -3.117 -9.413 1.00 23.12 H new ATOM 0 HB2 LEU A 12 -9.506 -1.460 -7.270 1.00 20.51 H new ATOM 0 HB3 LEU A 12 -11.155 -2.053 -7.277 1.00 20.51 H new ATOM 0 HG LEU A 12 -8.658 -3.773 -7.278 1.00 33.34 H new ATOM 0 HD11 LEU A 12 -9.336 -4.369 -4.984 1.00 33.11 H new ATOM 0 HD12 LEU A 12 -8.990 -2.631 -5.150 1.00 33.11 H new ATOM 0 HD13 LEU A 12 -10.675 -3.202 -5.087 1.00 33.11 H new ATOM 0 HD21 LEU A 12 -10.191 -5.665 -6.878 1.00 44.30 H new ATOM 0 HD22 LEU A 12 -11.580 -4.572 -7.081 1.00 44.30 H new ATOM 0 HD23 LEU A 12 -10.488 -4.885 -8.450 1.00 44.30 H new ATOM 214 N ARG A 13 -9.876 -0.206 -10.284 1.00 2.03 N ATOM 215 CA ARG A 13 -10.316 0.971 -11.052 1.00 44.32 C ATOM 216 C ARG A 13 -10.825 0.534 -12.410 1.00 74.41 C ATOM 217 O ARG A 13 -11.448 1.312 -13.141 1.00 72.21 O ATOM 218 CB ARG A 13 -9.212 2.020 -11.238 1.00 73.11 C ATOM 219 CG ARG A 13 -8.901 2.862 -10.013 1.00 62.02 C ATOM 220 CD ARG A 13 -10.102 3.668 -9.576 1.00 63.44 C ATOM 221 NE ARG A 13 -10.599 4.521 -10.651 1.00 63.44 N ATOM 222 CZ ARG A 13 -11.766 5.156 -10.641 1.00 33.45 C ATOM 223 NH1 ARG A 13 -12.531 5.160 -9.544 1.00 0.00 N ATOM 224 NH2 ARG A 13 -12.161 5.811 -11.720 1.00 73.31 N ATOM 0 H ARG A 13 -8.863 -0.309 -10.217 1.00 2.03 H new ATOM 0 HA ARG A 13 -11.111 1.442 -10.474 1.00 44.32 H new ATOM 0 HB2 ARG A 13 -8.300 1.511 -11.550 1.00 73.11 H new ATOM 0 HB3 ARG A 13 -9.500 2.685 -12.052 1.00 73.11 H new ATOM 0 HG2 ARG A 13 -8.580 2.215 -9.197 1.00 62.02 H new ATOM 0 HG3 ARG A 13 -8.071 3.534 -10.233 1.00 62.02 H new ATOM 0 HD2 ARG A 13 -10.894 2.994 -9.251 1.00 63.44 H new ATOM 0 HD3 ARG A 13 -9.834 4.283 -8.717 1.00 63.44 H new ATOM 0 HE ARG A 13 -10.005 4.639 -11.472 1.00 63.44 H new ATOM 0 HH11 ARG A 13 -12.220 4.672 -8.704 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.425 5.651 -9.548 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.571 5.826 -12.552 1.00 73.31 H new ATOM 0 HH22 ARG A 13 -13.056 6.301 -11.720 1.00 73.31 H new ATOM 238 N VAL A 14 -10.546 -0.699 -12.750 1.00 50.45 N ATOM 239 CA VAL A 14 -11.037 -1.261 -13.974 1.00 22.43 C ATOM 240 C VAL A 14 -12.299 -2.082 -13.695 1.00 12.13 C ATOM 241 O VAL A 14 -13.393 -1.732 -14.128 1.00 24.11 O ATOM 242 CB VAL A 14 -9.964 -2.162 -14.678 1.00 55.42 C ATOM 243 CG1 VAL A 14 -10.517 -2.800 -15.946 1.00 74.11 C ATOM 244 CG2 VAL A 14 -8.721 -1.355 -15.015 1.00 13.34 C ATOM 0 H VAL A 14 -9.977 -1.333 -12.189 1.00 50.45 H new ATOM 0 HA VAL A 14 -11.269 -0.436 -14.648 1.00 22.43 H new ATOM 0 HB VAL A 14 -9.699 -2.955 -13.979 1.00 55.42 H new ATOM 0 HG11 VAL A 14 -9.747 -3.418 -16.408 1.00 74.11 H new ATOM 0 HG12 VAL A 14 -11.378 -3.420 -15.696 1.00 74.11 H new ATOM 0 HG13 VAL A 14 -10.823 -2.019 -16.643 1.00 74.11 H new ATOM 0 HG21 VAL A 14 -7.990 -2.000 -15.503 1.00 13.34 H new ATOM 0 HG22 VAL A 14 -8.988 -0.538 -15.685 1.00 13.34 H new ATOM 0 HG23 VAL A 14 -8.292 -0.948 -14.099 1.00 13.34 H new ATOM 254 N LEU A 15 -12.153 -3.106 -12.886 1.00 30.04 N ATOM 255 CA LEU A 15 -13.206 -4.100 -12.698 1.00 0.44 C ATOM 256 C LEU A 15 -14.426 -3.612 -11.933 1.00 14.14 C ATOM 257 O LEU A 15 -15.516 -4.158 -12.097 1.00 2.04 O ATOM 258 CB LEU A 15 -12.666 -5.387 -12.076 1.00 64.55 C ATOM 259 CG LEU A 15 -11.481 -6.048 -12.786 1.00 34.22 C ATOM 260 CD1 LEU A 15 -11.119 -7.359 -12.113 1.00 32.03 C ATOM 261 CD2 LEU A 15 -11.772 -6.260 -14.257 1.00 72.03 C ATOM 0 H LEU A 15 -11.310 -3.281 -12.339 1.00 30.04 H new ATOM 0 HA LEU A 15 -13.558 -4.306 -13.709 1.00 0.44 H new ATOM 0 HB2 LEU A 15 -12.370 -5.171 -11.049 1.00 64.55 H new ATOM 0 HB3 LEU A 15 -13.480 -6.110 -12.028 1.00 64.55 H new ATOM 0 HG LEU A 15 -10.626 -5.376 -12.711 1.00 34.22 H new ATOM 0 HD11 LEU A 15 -10.275 -7.813 -12.632 1.00 32.03 H new ATOM 0 HD12 LEU A 15 -10.848 -7.172 -11.074 1.00 32.03 H new ATOM 0 HD13 LEU A 15 -11.974 -8.035 -12.149 1.00 32.03 H new ATOM 0 HD21 LEU A 15 -10.912 -6.731 -14.734 1.00 72.03 H new ATOM 0 HD22 LEU A 15 -12.645 -6.903 -14.366 1.00 72.03 H new ATOM 0 HD23 LEU A 15 -11.968 -5.298 -14.731 1.00 72.03 H new ATOM 273 N ARG A 16 -14.276 -2.631 -11.113 1.00 12.15 N ATOM 274 CA ARG A 16 -15.424 -2.156 -10.375 1.00 52.21 C ATOM 275 C ARG A 16 -16.226 -1.076 -11.143 1.00 53.35 C ATOM 276 O ARG A 16 -17.420 -1.284 -11.439 1.00 73.33 O ATOM 277 CB ARG A 16 -15.064 -1.752 -8.933 1.00 43.00 C ATOM 278 CG ARG A 16 -14.546 -2.927 -8.112 1.00 20.42 C ATOM 279 CD ARG A 16 -14.202 -2.550 -6.714 1.00 32.14 C ATOM 280 NE ARG A 16 -13.790 -3.737 -5.990 1.00 42.00 N ATOM 281 CZ ARG A 16 -13.290 -3.767 -4.776 1.00 42.43 C ATOM 282 NH1 ARG A 16 -13.187 -2.653 -4.062 1.00 3.41 N ATOM 283 NH2 ARG A 16 -12.908 -4.918 -4.268 1.00 73.13 N ATOM 0 H ARG A 16 -13.399 -2.143 -10.930 1.00 12.15 H new ATOM 0 HA ARG A 16 -16.107 -3.000 -10.281 1.00 52.21 H new ATOM 0 HB2 ARG A 16 -14.308 -0.967 -8.957 1.00 43.00 H new ATOM 0 HB3 ARG A 16 -15.944 -1.332 -8.446 1.00 43.00 H new ATOM 0 HG2 ARG A 16 -15.301 -3.713 -8.096 1.00 20.42 H new ATOM 0 HG3 ARG A 16 -13.664 -3.343 -8.598 1.00 20.42 H new ATOM 0 HD2 ARG A 16 -13.401 -1.810 -6.710 1.00 32.14 H new ATOM 0 HD3 ARG A 16 -15.062 -2.091 -6.226 1.00 32.14 H new ATOM 0 HE ARG A 16 -13.899 -4.632 -6.468 1.00 42.00 H new ATOM 0 HH11 ARG A 16 -13.497 -1.765 -4.455 1.00 3.41 H new ATOM 0 HH12 ARG A 16 -12.797 -2.685 -3.120 1.00 3.41 H new ATOM 0 HH21 ARG A 16 -13.002 -5.773 -4.816 1.00 73.13 H new ATOM 0 HH22 ARG A 16 -12.518 -4.955 -3.326 1.00 73.13 H new ATOM 297 N PRO A 17 -15.599 0.052 -11.575 1.00 64.34 N ATOM 298 CA PRO A 17 -16.322 1.126 -12.229 1.00 54.11 C ATOM 299 C PRO A 17 -16.754 0.735 -13.623 1.00 73.10 C ATOM 300 O PRO A 17 -17.867 1.031 -14.037 1.00 75.01 O ATOM 301 CB PRO A 17 -15.305 2.283 -12.292 1.00 33.35 C ATOM 302 CG PRO A 17 -14.185 1.851 -11.420 1.00 65.52 C ATOM 303 CD PRO A 17 -14.176 0.366 -11.523 1.00 74.03 C ATOM 0 HA PRO A 17 -17.235 1.386 -11.693 1.00 54.11 H new ATOM 0 HB2 PRO A 17 -14.967 2.457 -13.313 1.00 33.35 H new ATOM 0 HB3 PRO A 17 -15.745 3.216 -11.939 1.00 33.35 H new ATOM 0 HG2 PRO A 17 -13.238 2.277 -11.752 1.00 65.52 H new ATOM 0 HG3 PRO A 17 -14.337 2.176 -10.391 1.00 65.52 H new ATOM 0 HD2 PRO A 17 -13.651 0.023 -12.414 1.00 74.03 H new ATOM 0 HD3 PRO A 17 -13.688 -0.099 -10.666 1.00 74.03 H new ATOM 311 N LEU A 18 -15.926 -0.013 -14.333 1.00 10.43 N ATOM 312 CA LEU A 18 -16.265 -0.301 -15.685 1.00 65.20 C ATOM 313 C LEU A 18 -17.310 -1.329 -15.778 1.00 14.14 C ATOM 314 O LEU A 18 -18.056 -1.336 -16.704 1.00 62.01 O ATOM 315 CB LEU A 18 -15.106 -0.693 -16.486 1.00 3.23 C ATOM 316 CG LEU A 18 -14.046 0.384 -16.676 1.00 73.42 C ATOM 317 CD1 LEU A 18 -12.901 -0.172 -17.438 1.00 74.35 C ATOM 318 CD2 LEU A 18 -14.612 1.606 -17.393 1.00 50.34 C ATOM 0 H LEU A 18 -15.049 -0.412 -13.998 1.00 10.43 H new ATOM 0 HA LEU A 18 -16.653 0.630 -16.097 1.00 65.20 H new ATOM 0 HB2 LEU A 18 -14.639 -1.559 -16.018 1.00 3.23 H new ATOM 0 HB3 LEU A 18 -15.456 -1.011 -17.468 1.00 3.23 H new ATOM 0 HG LEU A 18 -13.708 0.706 -15.691 1.00 73.42 H new ATOM 0 HD11 LEU A 18 -12.144 0.601 -17.573 1.00 74.35 H new ATOM 0 HD12 LEU A 18 -12.471 -1.010 -16.889 1.00 74.35 H new ATOM 0 HD13 LEU A 18 -13.246 -0.516 -18.413 1.00 74.35 H new ATOM 0 HD21 LEU A 18 -13.828 2.354 -17.511 1.00 50.34 H new ATOM 0 HD22 LEU A 18 -14.984 1.312 -18.374 1.00 50.34 H new ATOM 0 HD23 LEU A 18 -15.429 2.026 -16.806 1.00 50.34 H new ATOM 330 N LYS A 19 -17.389 -2.190 -14.798 1.00 35.02 N ATOM 331 CA LYS A 19 -18.446 -3.178 -14.791 1.00 54.14 C ATOM 332 C LYS A 19 -19.708 -2.583 -14.330 1.00 4.52 C ATOM 333 O LYS A 19 -20.776 -3.113 -14.570 1.00 1.23 O ATOM 334 CB LYS A 19 -18.095 -4.462 -14.068 1.00 54.41 C ATOM 335 CG LYS A 19 -17.221 -5.423 -14.867 1.00 45.31 C ATOM 336 CD LYS A 19 -15.860 -4.851 -15.231 1.00 34.14 C ATOM 337 CE LYS A 19 -14.984 -5.871 -15.955 1.00 12.25 C ATOM 338 NZ LYS A 19 -15.568 -6.317 -17.237 1.00 22.21 N ATOM 0 H LYS A 19 -16.749 -2.232 -14.005 1.00 35.02 H new ATOM 0 HA LYS A 19 -18.582 -3.494 -15.825 1.00 54.14 H new ATOM 0 HB2 LYS A 19 -17.582 -4.212 -13.139 1.00 54.41 H new ATOM 0 HB3 LYS A 19 -19.018 -4.973 -13.794 1.00 54.41 H new ATOM 0 HG2 LYS A 19 -17.079 -6.337 -14.290 1.00 45.31 H new ATOM 0 HG3 LYS A 19 -17.745 -5.702 -15.781 1.00 45.31 H new ATOM 0 HD2 LYS A 19 -15.993 -3.974 -15.864 1.00 34.14 H new ATOM 0 HD3 LYS A 19 -15.354 -4.517 -14.326 1.00 34.14 H new ATOM 0 HE2 LYS A 19 -14.003 -5.434 -16.140 1.00 12.25 H new ATOM 0 HE3 LYS A 19 -14.832 -6.736 -15.310 1.00 12.25 H new ATOM 0 HZ1 LYS A 19 -14.876 -6.901 -17.749 1.00 22.21 H new ATOM 0 HZ2 LYS A 19 -16.424 -6.877 -17.052 1.00 22.21 H new ATOM 0 HZ3 LYS A 19 -15.815 -5.487 -17.813 1.00 22.21 H new ATOM 352 N THR A 20 -19.588 -1.470 -13.695 1.00 74.03 N ATOM 353 CA THR A 20 -20.728 -0.695 -13.393 1.00 45.21 C ATOM 354 C THR A 20 -21.408 -0.267 -14.723 1.00 31.22 C ATOM 355 O THR A 20 -22.618 -0.431 -14.890 1.00 72.02 O ATOM 356 CB THR A 20 -20.362 0.527 -12.556 1.00 34.41 C ATOM 357 OG1 THR A 20 -19.773 0.102 -11.309 1.00 13.24 O ATOM 358 CG2 THR A 20 -21.588 1.342 -12.289 1.00 32.30 C ATOM 0 H THR A 20 -18.702 -1.078 -13.375 1.00 74.03 H new ATOM 0 HA THR A 20 -21.421 -1.293 -12.801 1.00 45.21 H new ATOM 0 HB THR A 20 -19.642 1.136 -13.102 1.00 34.41 H new ATOM 0 HG1 THR A 20 -18.875 -0.254 -11.476 1.00 13.24 H new ATOM 0 HG21 THR A 20 -21.322 2.214 -11.691 1.00 32.30 H new ATOM 0 HG22 THR A 20 -22.021 1.669 -13.235 1.00 32.30 H new ATOM 0 HG23 THR A 20 -22.315 0.738 -11.747 1.00 32.30 H new ATOM 366 N ILE A 21 -20.607 0.223 -15.680 1.00 74.43 N ATOM 367 CA ILE A 21 -21.154 0.598 -16.990 1.00 30.20 C ATOM 368 C ILE A 21 -21.395 -0.621 -17.868 1.00 35.42 C ATOM 369 O ILE A 21 -22.495 -0.833 -18.345 1.00 74.24 O ATOM 370 CB ILE A 21 -20.298 1.642 -17.796 1.00 22.54 C ATOM 371 CG1 ILE A 21 -20.132 2.972 -17.062 1.00 3.22 C ATOM 372 CG2 ILE A 21 -20.908 1.905 -19.166 1.00 35.51 C ATOM 373 CD1 ILE A 21 -19.166 2.943 -15.923 1.00 2.23 C ATOM 0 H ILE A 21 -19.602 0.366 -15.576 1.00 74.43 H new ATOM 0 HA ILE A 21 -22.097 1.086 -16.744 1.00 30.20 H new ATOM 0 HB ILE A 21 -19.310 1.194 -17.906 1.00 22.54 H new ATOM 0 HG12 ILE A 21 -19.806 3.727 -17.777 1.00 3.22 H new ATOM 0 HG13 ILE A 21 -21.105 3.288 -16.686 1.00 3.22 H new ATOM 0 HG21 ILE A 21 -20.297 2.630 -19.703 1.00 35.51 H new ATOM 0 HG22 ILE A 21 -20.947 0.974 -19.732 1.00 35.51 H new ATOM 0 HG23 ILE A 21 -21.917 2.299 -19.045 1.00 35.51 H new ATOM 0 HD11 ILE A 21 -19.115 3.930 -15.464 1.00 2.23 H new ATOM 0 HD12 ILE A 21 -19.498 2.215 -15.183 1.00 2.23 H new ATOM 0 HD13 ILE A 21 -18.179 2.662 -16.290 1.00 2.23 H new ATOM 385 N LYS A 22 -20.366 -1.410 -18.062 1.00 31.44 N ATOM 386 CA LYS A 22 -20.419 -2.596 -18.950 1.00 1.15 C ATOM 387 C LYS A 22 -21.565 -3.587 -18.651 1.00 34.43 C ATOM 388 O LYS A 22 -22.061 -4.270 -19.564 1.00 3.05 O ATOM 389 CB LYS A 22 -19.058 -3.311 -19.028 1.00 31.54 C ATOM 390 CG LYS A 22 -18.073 -2.722 -20.056 1.00 20.13 C ATOM 391 CD LYS A 22 -17.816 -1.229 -19.882 1.00 0.41 C ATOM 392 CE LYS A 22 -16.860 -0.724 -20.944 1.00 64.55 C ATOM 393 NZ LYS A 22 -16.694 0.743 -20.908 1.00 31.21 N ATOM 0 H LYS A 22 -19.458 -1.267 -17.619 1.00 31.44 H new ATOM 0 HA LYS A 22 -20.655 -2.190 -19.934 1.00 1.15 H new ATOM 0 HB2 LYS A 22 -18.592 -3.283 -18.043 1.00 31.54 H new ATOM 0 HB3 LYS A 22 -19.229 -4.360 -19.270 1.00 31.54 H new ATOM 0 HG2 LYS A 22 -17.125 -3.255 -19.982 1.00 20.13 H new ATOM 0 HG3 LYS A 22 -18.461 -2.899 -21.059 1.00 20.13 H new ATOM 0 HD2 LYS A 22 -18.757 -0.683 -19.943 1.00 0.41 H new ATOM 0 HD3 LYS A 22 -17.401 -1.039 -18.892 1.00 0.41 H new ATOM 0 HE2 LYS A 22 -15.888 -1.199 -20.808 1.00 64.55 H new ATOM 0 HE3 LYS A 22 -17.226 -1.020 -21.927 1.00 64.55 H new ATOM 0 HZ1 LYS A 22 -15.933 1.022 -21.559 1.00 31.21 H new ATOM 0 HZ2 LYS A 22 -17.582 1.200 -21.197 1.00 31.21 H new ATOM 0 HZ3 LYS A 22 -16.450 1.041 -19.942 1.00 31.21 H new ATOM 407 N ARG A 23 -22.025 -3.651 -17.419 1.00 34.42 N ATOM 408 CA ARG A 23 -23.116 -4.554 -17.107 1.00 43.20 C ATOM 409 C ARG A 23 -24.474 -3.939 -17.400 1.00 61.14 C ATOM 410 O ARG A 23 -25.500 -4.583 -17.212 1.00 52.34 O ATOM 411 CB ARG A 23 -23.062 -5.059 -15.686 1.00 41.43 C ATOM 412 CG ARG A 23 -21.826 -5.861 -15.376 1.00 33.14 C ATOM 413 CD ARG A 23 -21.866 -6.372 -13.959 1.00 2.33 C ATOM 414 NE ARG A 23 -21.984 -5.291 -12.984 1.00 71.41 N ATOM 415 CZ ARG A 23 -21.943 -5.448 -11.666 1.00 11.34 C ATOM 416 NH1 ARG A 23 -21.762 -6.660 -11.139 1.00 65.35 N ATOM 417 NH2 ARG A 23 -22.082 -4.398 -10.876 1.00 72.31 N ATOM 0 H ARG A 23 -21.672 -3.104 -16.634 1.00 34.42 H new ATOM 0 HA ARG A 23 -22.985 -5.411 -17.767 1.00 43.20 H new ATOM 0 HB2 ARG A 23 -23.113 -4.209 -15.005 1.00 41.43 H new ATOM 0 HB3 ARG A 23 -23.941 -5.674 -15.495 1.00 41.43 H new ATOM 0 HG2 ARG A 23 -21.747 -6.699 -16.068 1.00 33.14 H new ATOM 0 HG3 ARG A 23 -20.940 -5.243 -15.521 1.00 33.14 H new ATOM 0 HD2 ARG A 23 -22.708 -7.055 -13.845 1.00 2.33 H new ATOM 0 HD3 ARG A 23 -20.961 -6.945 -13.756 1.00 2.33 H new ATOM 0 HE ARG A 23 -22.107 -4.344 -13.342 1.00 71.41 H new ATOM 0 HH11 ARG A 23 -21.654 -7.470 -11.749 1.00 65.35 H new ATOM 0 HH12 ARG A 23 -21.731 -6.776 -10.126 1.00 65.35 H new ATOM 0 HH21 ARG A 23 -22.220 -3.471 -11.279 1.00 72.31 H new ATOM 0 HH22 ARG A 23 -22.051 -4.514 -9.863 1.00 72.31 H new ATOM 431 N LEU A 24 -24.492 -2.706 -17.855 1.00 3.41 N ATOM 432 CA LEU A 24 -25.739 -2.094 -18.242 1.00 43.11 C ATOM 433 C LEU A 24 -26.210 -2.670 -19.593 1.00 11.34 C ATOM 434 O LEU A 24 -27.362 -3.106 -19.694 1.00 72.32 O ATOM 435 CB LEU A 24 -25.682 -0.547 -18.236 1.00 74.42 C ATOM 436 CG LEU A 24 -25.276 0.104 -16.907 1.00 41.15 C ATOM 437 CD1 LEU A 24 -25.202 1.611 -17.051 1.00 20.40 C ATOM 438 CD2 LEU A 24 -26.240 -0.279 -15.793 1.00 41.02 C ATOM 0 H LEU A 24 -23.668 -2.115 -17.965 1.00 3.41 H new ATOM 0 HA LEU A 24 -26.484 -2.346 -17.487 1.00 43.11 H new ATOM 0 HB2 LEU A 24 -24.980 -0.226 -19.005 1.00 74.42 H new ATOM 0 HB3 LEU A 24 -26.663 -0.166 -18.520 1.00 74.42 H new ATOM 0 HG LEU A 24 -24.287 -0.267 -16.640 1.00 41.15 H new ATOM 0 HD11 LEU A 24 -24.913 2.054 -16.098 1.00 20.40 H new ATOM 0 HD12 LEU A 24 -24.463 1.868 -17.810 1.00 20.40 H new ATOM 0 HD13 LEU A 24 -26.177 1.996 -17.349 1.00 20.40 H new ATOM 0 HD21 LEU A 24 -25.928 0.196 -14.863 1.00 41.02 H new ATOM 0 HD22 LEU A 24 -27.245 0.054 -16.051 1.00 41.02 H new ATOM 0 HD23 LEU A 24 -26.238 -1.362 -15.666 1.00 41.02 H new ATOM 450 N PRO A 25 -25.348 -2.704 -20.673 1.00 43.23 N ATOM 451 CA PRO A 25 -25.712 -3.366 -21.910 1.00 33.21 C ATOM 452 C PRO A 25 -25.220 -4.808 -21.952 1.00 53.11 C ATOM 453 O PRO A 25 -25.459 -5.539 -22.917 1.00 4.11 O ATOM 454 CB PRO A 25 -25.039 -2.524 -22.996 1.00 41.41 C ATOM 455 CG PRO A 25 -24.077 -1.604 -22.280 1.00 25.02 C ATOM 456 CD PRO A 25 -24.047 -2.029 -20.837 1.00 13.40 C ATOM 0 HA PRO A 25 -26.793 -3.431 -22.034 1.00 33.21 H new ATOM 0 HB2 PRO A 25 -24.513 -3.158 -23.710 1.00 41.41 H new ATOM 0 HB3 PRO A 25 -25.777 -1.953 -23.560 1.00 41.41 H new ATOM 0 HG2 PRO A 25 -23.082 -1.669 -22.721 1.00 25.02 H new ATOM 0 HG3 PRO A 25 -24.398 -0.566 -22.369 1.00 25.02 H new ATOM 0 HD2 PRO A 25 -23.213 -2.700 -20.629 1.00 13.40 H new ATOM 0 HD3 PRO A 25 -23.945 -1.177 -20.165 1.00 13.40 H new ATOM 464 N LYS A 26 -24.516 -5.170 -20.910 1.00 61.34 N ATOM 465 CA LYS A 26 -23.964 -6.505 -20.700 1.00 73.30 C ATOM 466 C LYS A 26 -22.975 -6.930 -21.786 1.00 74.34 C ATOM 467 O LYS A 26 -23.339 -7.577 -22.789 1.00 4.03 O ATOM 468 CB LYS A 26 -25.049 -7.572 -20.488 1.00 74.31 C ATOM 469 CG LYS A 26 -25.839 -7.458 -19.181 1.00 3.33 C ATOM 470 CD LYS A 26 -24.977 -7.747 -17.942 1.00 11.34 C ATOM 471 CE LYS A 26 -24.460 -9.192 -17.892 1.00 15.51 C ATOM 472 NZ LYS A 26 -25.558 -10.185 -17.818 1.00 52.31 N ATOM 0 H LYS A 26 -24.297 -4.526 -20.150 1.00 61.34 H new ATOM 0 HA LYS A 26 -23.397 -6.430 -19.772 1.00 73.30 H new ATOM 0 HB2 LYS A 26 -25.750 -7.523 -21.321 1.00 74.31 H new ATOM 0 HB3 LYS A 26 -24.579 -8.555 -20.524 1.00 74.31 H new ATOM 0 HG2 LYS A 26 -26.259 -6.455 -19.101 1.00 3.33 H new ATOM 0 HG3 LYS A 26 -26.678 -8.154 -19.206 1.00 3.33 H new ATOM 0 HD2 LYS A 26 -24.128 -7.063 -17.930 1.00 11.34 H new ATOM 0 HD3 LYS A 26 -25.562 -7.545 -17.045 1.00 11.34 H new ATOM 0 HE2 LYS A 26 -23.855 -9.389 -18.777 1.00 15.51 H new ATOM 0 HE3 LYS A 26 -23.807 -9.311 -17.027 1.00 15.51 H new ATOM 0 HZ1 LYS A 26 -25.160 -11.131 -17.650 1.00 52.31 H new ATOM 0 HZ2 LYS A 26 -26.199 -9.936 -17.038 1.00 52.31 H new ATOM 0 HZ3 LYS A 26 -26.086 -10.186 -18.714 1.00 52.31 H new