USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=5 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= -0.643 K(o=-0.64,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.013 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 67:sc= 1.25 USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= -0.0481 (180deg=-0.245) USER MOD Single : A 20 THR OG1 : rot 79:sc= 1.15 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= -0.0522 (180deg=-0.8) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 37 N ILE A 3 2.712 -5.914 -4.098 1.00 54.34 N ATOM 38 CA ILE A 3 2.584 -5.544 -5.489 1.00 60.21 C ATOM 39 C ILE A 3 1.348 -6.223 -6.071 1.00 33.22 C ATOM 40 O ILE A 3 0.707 -5.706 -6.986 1.00 51.14 O ATOM 41 CB ILE A 3 3.879 -5.866 -6.346 1.00 40.14 C ATOM 42 CG1 ILE A 3 5.111 -5.052 -5.871 1.00 72.51 C ATOM 43 CG2 ILE A 3 3.644 -5.594 -7.829 1.00 44.23 C ATOM 44 CD1 ILE A 3 5.662 -5.439 -4.516 1.00 62.44 C ATOM 0 HA ILE A 3 2.470 -4.461 -5.538 1.00 60.21 H new ATOM 0 HB ILE A 3 4.085 -6.926 -6.199 1.00 40.14 H new ATOM 0 HG12 ILE A 3 5.904 -5.160 -6.611 1.00 72.51 H new ATOM 0 HG13 ILE A 3 4.840 -3.996 -5.846 1.00 72.51 H new ATOM 0 HG21 ILE A 3 4.550 -5.824 -8.389 1.00 44.23 H new ATOM 0 HG22 ILE A 3 2.826 -6.219 -8.188 1.00 44.23 H new ATOM 0 HG23 ILE A 3 3.387 -4.544 -7.970 1.00 44.23 H new ATOM 0 HD11 ILE A 3 6.520 -4.810 -4.279 1.00 62.44 H new ATOM 0 HD12 ILE A 3 4.891 -5.302 -3.757 1.00 62.44 H new ATOM 0 HD13 ILE A 3 5.972 -6.484 -4.534 1.00 62.44 H new ATOM 56 N ASN A 4 0.968 -7.347 -5.482 1.00 22.33 N ATOM 57 CA ASN A 4 -0.254 -8.042 -5.902 1.00 33.31 C ATOM 58 C ASN A 4 -1.461 -7.164 -5.612 1.00 33.12 C ATOM 59 O ASN A 4 -2.407 -7.113 -6.392 1.00 53.31 O ATOM 60 CB ASN A 4 -0.446 -9.389 -5.193 1.00 22.23 C ATOM 61 CG ASN A 4 -1.677 -10.152 -5.700 1.00 32.32 C ATOM 62 OD1 ASN A 4 -2.364 -10.830 -4.932 1.00 41.53 O ATOM 63 ND2 ASN A 4 -1.930 -10.104 -6.992 1.00 41.40 N ATOM 0 H ASN A 4 1.476 -7.798 -4.721 1.00 22.33 H new ATOM 0 HA ASN A 4 -0.156 -8.239 -6.970 1.00 33.31 H new ATOM 0 HB2 ASN A 4 0.443 -10.003 -5.339 1.00 22.23 H new ATOM 0 HB3 ASN A 4 -0.544 -9.220 -4.121 1.00 22.23 H new ATOM 0 HD21 ASN A 4 -2.710 -10.636 -7.379 1.00 41.40 H new ATOM 0 HD22 ASN A 4 -1.346 -9.535 -7.605 1.00 41.40 H new ATOM 70 N THR A 5 -1.397 -6.439 -4.510 1.00 72.04 N ATOM 71 CA THR A 5 -2.455 -5.545 -4.117 1.00 11.43 C ATOM 72 C THR A 5 -2.498 -4.367 -5.102 1.00 3.14 C ATOM 73 O THR A 5 -3.557 -3.836 -5.409 1.00 4.23 O ATOM 74 CB THR A 5 -2.191 -5.014 -2.711 1.00 44.15 C ATOM 75 OG1 THR A 5 -1.670 -6.085 -1.901 1.00 53.42 O ATOM 76 CG2 THR A 5 -3.477 -4.504 -2.078 1.00 34.24 C ATOM 0 H THR A 5 -0.606 -6.458 -3.866 1.00 72.04 H new ATOM 0 HA THR A 5 -3.405 -6.079 -4.125 1.00 11.43 H new ATOM 0 HB THR A 5 -1.478 -4.192 -2.773 1.00 44.15 H new ATOM 0 HG1 THR A 5 -1.495 -5.755 -0.995 1.00 53.42 H new ATOM 0 HG21 THR A 5 -3.266 -4.130 -1.076 1.00 34.24 H new ATOM 0 HG22 THR A 5 -3.888 -3.699 -2.687 1.00 34.24 H new ATOM 0 HG23 THR A 5 -4.200 -5.317 -2.017 1.00 34.24 H new ATOM 84 N ILE A 6 -1.334 -4.001 -5.622 1.00 71.44 N ATOM 85 CA ILE A 6 -1.239 -2.951 -6.640 1.00 52.23 C ATOM 86 C ILE A 6 -1.903 -3.426 -7.925 1.00 33.23 C ATOM 87 O ILE A 6 -2.591 -2.669 -8.621 1.00 12.54 O ATOM 88 CB ILE A 6 0.239 -2.532 -6.907 1.00 35.34 C ATOM 89 CG1 ILE A 6 0.888 -2.080 -5.597 1.00 12.51 C ATOM 90 CG2 ILE A 6 0.332 -1.428 -7.964 1.00 25.45 C ATOM 91 CD1 ILE A 6 0.070 -1.053 -4.853 1.00 2.41 C ATOM 0 H ILE A 6 -0.439 -4.413 -5.359 1.00 71.44 H new ATOM 0 HA ILE A 6 -1.758 -2.068 -6.267 1.00 52.23 H new ATOM 0 HB ILE A 6 0.775 -3.397 -7.297 1.00 35.34 H new ATOM 0 HG12 ILE A 6 1.040 -2.948 -4.956 1.00 12.51 H new ATOM 0 HG13 ILE A 6 1.873 -1.665 -5.811 1.00 12.51 H new ATOM 0 HG21 ILE A 6 1.377 -1.163 -8.122 1.00 25.45 H new ATOM 0 HG22 ILE A 6 -0.098 -1.784 -8.900 1.00 25.45 H new ATOM 0 HG23 ILE A 6 -0.217 -0.550 -7.623 1.00 25.45 H new ATOM 0 HD11 ILE A 6 0.585 -0.774 -3.934 1.00 2.41 H new ATOM 0 HD12 ILE A 6 -0.060 -0.170 -5.478 1.00 2.41 H new ATOM 0 HD13 ILE A 6 -0.906 -1.472 -4.609 1.00 2.41 H new ATOM 103 N LYS A 7 -1.760 -4.699 -8.200 1.00 53.23 N ATOM 104 CA LYS A 7 -2.404 -5.283 -9.344 1.00 22.45 C ATOM 105 C LYS A 7 -3.910 -5.346 -9.087 1.00 4.11 C ATOM 106 O LYS A 7 -4.704 -5.228 -10.008 1.00 63.12 O ATOM 107 CB LYS A 7 -1.851 -6.687 -9.639 1.00 40.42 C ATOM 108 CG LYS A 7 -0.332 -6.754 -9.815 1.00 35.15 C ATOM 109 CD LYS A 7 0.168 -5.862 -10.942 1.00 2.53 C ATOM 110 CE LYS A 7 1.684 -5.943 -11.067 1.00 42.32 C ATOM 111 NZ LYS A 7 2.201 -5.094 -12.154 1.00 53.52 N ATOM 0 H LYS A 7 -1.202 -5.349 -7.645 1.00 53.23 H new ATOM 0 HA LYS A 7 -2.204 -4.663 -10.218 1.00 22.45 H new ATOM 0 HB2 LYS A 7 -2.138 -7.354 -8.826 1.00 40.42 H new ATOM 0 HB3 LYS A 7 -2.325 -7.066 -10.545 1.00 40.42 H new ATOM 0 HG2 LYS A 7 0.151 -6.460 -8.883 1.00 35.15 H new ATOM 0 HG3 LYS A 7 -0.039 -7.784 -10.015 1.00 35.15 H new ATOM 0 HD2 LYS A 7 -0.295 -6.163 -11.882 1.00 2.53 H new ATOM 0 HD3 LYS A 7 -0.131 -4.831 -10.755 1.00 2.53 H new ATOM 0 HE2 LYS A 7 2.141 -5.641 -10.124 1.00 42.32 H new ATOM 0 HE3 LYS A 7 1.977 -6.978 -11.246 1.00 42.32 H new ATOM 0 HZ1 LYS A 7 3.236 -5.182 -12.201 1.00 53.52 H new ATOM 0 HZ2 LYS A 7 1.787 -5.397 -13.058 1.00 53.52 H new ATOM 0 HZ3 LYS A 7 1.946 -4.103 -11.971 1.00 53.52 H new ATOM 125 N SER A 8 -4.282 -5.417 -7.808 1.00 30.44 N ATOM 126 CA SER A 8 -5.684 -5.538 -7.418 1.00 53.54 C ATOM 127 C SER A 8 -6.352 -4.201 -7.474 1.00 43.11 C ATOM 128 O SER A 8 -7.522 -4.114 -7.825 1.00 41.20 O ATOM 129 CB SER A 8 -5.799 -6.179 -6.038 1.00 35.22 C ATOM 130 OG SER A 8 -5.121 -7.445 -6.023 1.00 4.21 O ATOM 0 H SER A 8 -3.629 -5.393 -7.025 1.00 30.44 H new ATOM 0 HA SER A 8 -6.198 -6.192 -8.122 1.00 53.54 H new ATOM 0 HB2 SER A 8 -5.369 -5.519 -5.285 1.00 35.22 H new ATOM 0 HB3 SER A 8 -6.849 -6.317 -5.779 1.00 35.22 H new ATOM 0 HG SER A 8 -4.157 -7.301 -6.125 1.00 4.21 H new ATOM 136 N LEU A 9 -5.605 -3.145 -7.185 1.00 44.31 N ATOM 137 CA LEU A 9 -6.153 -1.840 -7.316 1.00 51.34 C ATOM 138 C LEU A 9 -6.477 -1.592 -8.776 1.00 25.33 C ATOM 139 O LEU A 9 -7.523 -1.080 -9.085 1.00 2.54 O ATOM 140 CB LEU A 9 -5.277 -0.742 -6.634 1.00 24.22 C ATOM 141 CG LEU A 9 -3.958 -0.331 -7.265 1.00 0.41 C ATOM 142 CD1 LEU A 9 -4.212 0.609 -8.414 1.00 34.35 C ATOM 143 CD2 LEU A 9 -3.064 0.314 -6.234 1.00 31.04 C ATOM 0 H LEU A 9 -4.637 -3.183 -6.865 1.00 44.31 H new ATOM 0 HA LEU A 9 -7.089 -1.774 -6.761 1.00 51.34 H new ATOM 0 HB2 LEU A 9 -5.890 0.155 -6.547 1.00 24.22 H new ATOM 0 HB3 LEU A 9 -5.061 -1.081 -5.621 1.00 24.22 H new ATOM 0 HG LEU A 9 -3.453 -1.218 -7.646 1.00 0.41 H new ATOM 0 HD11 LEU A 9 -3.262 0.900 -8.863 1.00 34.35 H new ATOM 0 HD12 LEU A 9 -4.829 0.111 -9.162 1.00 34.35 H new ATOM 0 HD13 LEU A 9 -4.729 1.497 -8.050 1.00 34.35 H new ATOM 0 HD21 LEU A 9 -2.122 0.604 -6.699 1.00 31.04 H new ATOM 0 HD22 LEU A 9 -3.555 1.198 -5.828 1.00 31.04 H new ATOM 0 HD23 LEU A 9 -2.868 -0.394 -5.428 1.00 31.04 H new ATOM 155 N ARG A 10 -5.611 -2.076 -9.666 1.00 53.15 N ATOM 156 CA ARG A 10 -5.825 -1.960 -11.105 1.00 23.51 C ATOM 157 C ARG A 10 -6.997 -2.818 -11.565 1.00 51.23 C ATOM 158 O ARG A 10 -7.931 -2.313 -12.177 1.00 61.11 O ATOM 159 CB ARG A 10 -4.567 -2.333 -11.882 1.00 74.04 C ATOM 160 CG ARG A 10 -3.403 -1.398 -11.656 1.00 1.51 C ATOM 161 CD ARG A 10 -3.716 -0.007 -12.108 1.00 53.14 C ATOM 162 NE ARG A 10 -2.561 0.821 -11.924 1.00 23.23 N ATOM 163 CZ ARG A 10 -2.514 2.119 -12.032 1.00 14.24 C ATOM 164 NH1 ARG A 10 -3.604 2.822 -12.337 1.00 43.35 N ATOM 165 NH2 ARG A 10 -1.373 2.720 -11.845 1.00 51.22 N ATOM 0 H ARG A 10 -4.748 -2.556 -9.411 1.00 53.15 H new ATOM 0 HA ARG A 10 -6.063 -0.916 -11.310 1.00 23.51 H new ATOM 0 HB2 ARG A 10 -4.267 -3.343 -11.604 1.00 74.04 H new ATOM 0 HB3 ARG A 10 -4.802 -2.352 -12.946 1.00 74.04 H new ATOM 0 HG2 ARG A 10 -3.145 -1.387 -10.597 1.00 1.51 H new ATOM 0 HG3 ARG A 10 -2.530 -1.768 -12.193 1.00 1.51 H new ATOM 0 HD2 ARG A 10 -4.012 -0.011 -13.157 1.00 53.14 H new ATOM 0 HD3 ARG A 10 -4.557 0.391 -11.541 1.00 53.14 H new ATOM 0 HE ARG A 10 -1.690 0.348 -11.685 1.00 23.23 H new ATOM 0 HH11 ARG A 10 -4.492 2.345 -12.490 1.00 43.35 H new ATOM 0 HH12 ARG A 10 -3.550 3.837 -12.418 1.00 43.35 H new ATOM 0 HH21 ARG A 10 -0.541 2.175 -11.619 1.00 51.22 H new ATOM 0 HH22 ARG A 10 -1.312 3.735 -11.924 1.00 51.22 H new ATOM 179 N VAL A 11 -6.963 -4.102 -11.234 1.00 65.13 N ATOM 180 CA VAL A 11 -8.022 -5.036 -11.630 1.00 45.15 C ATOM 181 C VAL A 11 -9.388 -4.571 -11.122 1.00 62.23 C ATOM 182 O VAL A 11 -10.385 -4.634 -11.842 1.00 71.30 O ATOM 183 CB VAL A 11 -7.731 -6.502 -11.160 1.00 43.52 C ATOM 184 CG1 VAL A 11 -8.891 -7.438 -11.491 1.00 60.52 C ATOM 185 CG2 VAL A 11 -6.462 -7.028 -11.813 1.00 4.21 C ATOM 0 H VAL A 11 -6.212 -4.527 -10.690 1.00 65.13 H new ATOM 0 HA VAL A 11 -8.040 -5.042 -12.720 1.00 45.15 H new ATOM 0 HB VAL A 11 -7.604 -6.476 -10.078 1.00 43.52 H new ATOM 0 HG11 VAL A 11 -8.654 -8.446 -11.150 1.00 60.52 H new ATOM 0 HG12 VAL A 11 -9.794 -7.089 -10.991 1.00 60.52 H new ATOM 0 HG13 VAL A 11 -9.054 -7.448 -12.569 1.00 60.52 H new ATOM 0 HG21 VAL A 11 -6.275 -8.047 -11.475 1.00 4.21 H new ATOM 0 HG22 VAL A 11 -6.580 -7.020 -12.897 1.00 4.21 H new ATOM 0 HG23 VAL A 11 -5.620 -6.394 -11.536 1.00 4.21 H new ATOM 195 N LEU A 12 -9.432 -4.038 -9.921 1.00 61.43 N ATOM 196 CA LEU A 12 -10.646 -3.602 -9.373 1.00 53.54 C ATOM 197 C LEU A 12 -11.050 -2.230 -9.929 1.00 52.42 C ATOM 198 O LEU A 12 -12.241 -1.876 -9.964 1.00 64.44 O ATOM 199 CB LEU A 12 -10.596 -3.684 -7.861 1.00 20.43 C ATOM 200 CG LEU A 12 -11.859 -3.286 -7.159 1.00 45.20 C ATOM 201 CD1 LEU A 12 -13.001 -4.245 -7.489 1.00 10.22 C ATOM 202 CD2 LEU A 12 -11.666 -3.142 -5.665 1.00 32.31 C ATOM 0 H LEU A 12 -8.619 -3.906 -9.319 1.00 61.43 H new ATOM 0 HA LEU A 12 -11.450 -4.270 -9.682 1.00 53.54 H new ATOM 0 HB2 LEU A 12 -10.348 -4.706 -7.576 1.00 20.43 H new ATOM 0 HB3 LEU A 12 -9.785 -3.048 -7.505 1.00 20.43 H new ATOM 0 HG LEU A 12 -12.134 -2.300 -7.533 1.00 45.20 H new ATOM 0 HD11 LEU A 12 -13.903 -3.930 -6.965 1.00 10.22 H new ATOM 0 HD12 LEU A 12 -13.184 -4.237 -8.564 1.00 10.22 H new ATOM 0 HD13 LEU A 12 -12.732 -5.253 -7.174 1.00 10.22 H new ATOM 0 HD21 LEU A 12 -12.610 -2.853 -5.202 1.00 32.31 H new ATOM 0 HD22 LEU A 12 -11.334 -4.093 -5.248 1.00 32.31 H new ATOM 0 HD23 LEU A 12 -10.915 -2.377 -5.467 1.00 32.31 H new ATOM 214 N ARG A 13 -10.072 -1.507 -10.441 1.00 32.30 N ATOM 215 CA ARG A 13 -10.358 -0.249 -11.172 1.00 43.52 C ATOM 216 C ARG A 13 -10.944 -0.604 -12.523 1.00 62.15 C ATOM 217 O ARG A 13 -11.464 0.244 -13.232 1.00 43.12 O ATOM 218 CB ARG A 13 -9.127 0.662 -11.439 1.00 43.04 C ATOM 219 CG ARG A 13 -8.461 1.393 -10.263 1.00 33.13 C ATOM 220 CD ARG A 13 -9.321 2.511 -9.703 1.00 74.23 C ATOM 221 NE ARG A 13 -10.541 2.002 -9.117 1.00 51.51 N ATOM 222 CZ ARG A 13 -11.766 2.385 -9.445 1.00 5.22 C ATOM 223 NH1 ARG A 13 -11.967 3.373 -10.328 1.00 12.13 N ATOM 224 NH2 ARG A 13 -12.781 1.766 -8.903 1.00 23.13 N ATOM 0 H ARG A 13 -9.083 -1.748 -10.376 1.00 32.30 H new ATOM 0 HA ARG A 13 -11.034 0.312 -10.527 1.00 43.52 H new ATOM 0 HB2 ARG A 13 -8.364 0.049 -11.917 1.00 43.04 H new ATOM 0 HB3 ARG A 13 -9.430 1.417 -12.164 1.00 43.04 H new ATOM 0 HG2 ARG A 13 -8.244 0.676 -9.471 1.00 33.13 H new ATOM 0 HG3 ARG A 13 -7.506 1.804 -10.591 1.00 33.13 H new ATOM 0 HD2 ARG A 13 -8.757 3.062 -8.950 1.00 74.23 H new ATOM 0 HD3 ARG A 13 -9.565 3.216 -10.498 1.00 74.23 H new ATOM 0 HE ARG A 13 -10.451 1.290 -8.392 1.00 51.51 H new ATOM 0 HH11 ARG A 13 -11.170 3.842 -10.758 1.00 12.13 H new ATOM 0 HH12 ARG A 13 -12.917 3.656 -10.570 1.00 12.13 H new ATOM 0 HH21 ARG A 13 -12.621 1.005 -8.243 1.00 23.13 H new ATOM 0 HH22 ARG A 13 -13.733 2.043 -9.140 1.00 23.13 H new ATOM 238 N VAL A 14 -10.811 -1.850 -12.899 1.00 3.23 N ATOM 239 CA VAL A 14 -11.368 -2.315 -14.142 1.00 11.00 C ATOM 240 C VAL A 14 -12.766 -2.860 -13.905 1.00 14.12 C ATOM 241 O VAL A 14 -13.738 -2.413 -14.519 1.00 74.41 O ATOM 242 CB VAL A 14 -10.485 -3.419 -14.789 1.00 44.13 C ATOM 243 CG1 VAL A 14 -11.100 -3.934 -16.082 1.00 4.44 C ATOM 244 CG2 VAL A 14 -9.088 -2.898 -15.050 1.00 53.44 C ATOM 0 H VAL A 14 -10.320 -2.563 -12.360 1.00 3.23 H new ATOM 0 HA VAL A 14 -11.407 -1.468 -14.827 1.00 11.00 H new ATOM 0 HB VAL A 14 -10.428 -4.250 -14.086 1.00 44.13 H new ATOM 0 HG11 VAL A 14 -10.458 -4.705 -16.509 1.00 4.44 H new ATOM 0 HG12 VAL A 14 -12.084 -4.355 -15.875 1.00 4.44 H new ATOM 0 HG13 VAL A 14 -11.200 -3.112 -16.790 1.00 4.44 H new ATOM 0 HG21 VAL A 14 -8.485 -3.685 -15.503 1.00 53.44 H new ATOM 0 HG22 VAL A 14 -9.138 -2.045 -15.726 1.00 53.44 H new ATOM 0 HG23 VAL A 14 -8.633 -2.589 -14.109 1.00 53.44 H new ATOM 254 N LEU A 15 -12.863 -3.785 -12.970 1.00 13.31 N ATOM 255 CA LEU A 15 -14.102 -4.514 -12.706 1.00 60.52 C ATOM 256 C LEU A 15 -15.261 -3.632 -12.306 1.00 53.12 C ATOM 257 O LEU A 15 -16.372 -3.822 -12.784 1.00 11.21 O ATOM 258 CB LEU A 15 -13.901 -5.632 -11.679 1.00 1.34 C ATOM 259 CG LEU A 15 -12.849 -6.699 -12.008 1.00 4.25 C ATOM 260 CD1 LEU A 15 -12.738 -7.698 -10.869 1.00 34.53 C ATOM 261 CD2 LEU A 15 -13.181 -7.417 -13.307 1.00 42.04 C ATOM 0 H LEU A 15 -12.087 -4.058 -12.367 1.00 13.31 H new ATOM 0 HA LEU A 15 -14.370 -4.961 -13.663 1.00 60.52 H new ATOM 0 HB2 LEU A 15 -13.632 -5.173 -10.727 1.00 1.34 H new ATOM 0 HB3 LEU A 15 -14.858 -6.133 -11.532 1.00 1.34 H new ATOM 0 HG LEU A 15 -11.890 -6.198 -12.135 1.00 4.25 H new ATOM 0 HD11 LEU A 15 -11.988 -8.449 -11.116 1.00 34.53 H new ATOM 0 HD12 LEU A 15 -12.445 -7.179 -9.957 1.00 34.53 H new ATOM 0 HD13 LEU A 15 -13.702 -8.184 -10.716 1.00 34.53 H new ATOM 0 HD21 LEU A 15 -12.418 -8.167 -13.514 1.00 42.04 H new ATOM 0 HD22 LEU A 15 -14.152 -7.903 -13.216 1.00 42.04 H new ATOM 0 HD23 LEU A 15 -13.211 -6.696 -14.124 1.00 42.04 H new ATOM 273 N ARG A 16 -15.023 -2.689 -11.458 1.00 62.54 N ATOM 274 CA ARG A 16 -16.113 -1.836 -11.013 1.00 23.32 C ATOM 275 C ARG A 16 -16.644 -0.876 -12.087 1.00 63.11 C ATOM 276 O ARG A 16 -17.789 -1.025 -12.514 1.00 61.34 O ATOM 277 CB ARG A 16 -15.841 -1.133 -9.684 1.00 15.35 C ATOM 278 CG ARG A 16 -15.873 -2.055 -8.499 1.00 0.54 C ATOM 279 CD ARG A 16 -15.682 -1.309 -7.230 1.00 71.41 C ATOM 280 NE ARG A 16 -15.849 -2.205 -6.119 1.00 34.42 N ATOM 281 CZ ARG A 16 -15.459 -1.978 -4.893 1.00 25.33 C ATOM 282 NH1 ARG A 16 -14.813 -0.854 -4.575 1.00 1.35 N ATOM 283 NH2 ARG A 16 -15.704 -2.875 -3.982 1.00 24.15 N ATOM 0 H ARG A 16 -14.109 -2.478 -11.056 1.00 62.54 H new ATOM 0 HA ARG A 16 -16.928 -2.534 -10.823 1.00 23.32 H new ATOM 0 HB2 ARG A 16 -14.865 -0.649 -9.731 1.00 15.35 H new ATOM 0 HB3 ARG A 16 -16.581 -0.345 -9.541 1.00 15.35 H new ATOM 0 HG2 ARG A 16 -16.826 -2.584 -8.473 1.00 0.54 H new ATOM 0 HG3 ARG A 16 -15.093 -2.809 -8.601 1.00 0.54 H new ATOM 0 HD2 ARG A 16 -14.688 -0.862 -7.204 1.00 71.41 H new ATOM 0 HD3 ARG A 16 -16.401 -0.492 -7.164 1.00 71.41 H new ATOM 0 HE ARG A 16 -16.312 -3.095 -6.304 1.00 34.42 H new ATOM 0 HH11 ARG A 16 -14.617 -0.157 -5.294 1.00 1.35 H new ATOM 0 HH12 ARG A 16 -14.515 -0.692 -3.613 1.00 1.35 H new ATOM 0 HH21 ARG A 16 -16.192 -3.735 -4.232 1.00 24.15 H new ATOM 0 HH22 ARG A 16 -15.408 -2.718 -3.019 1.00 24.15 H new ATOM 297 N PRO A 17 -15.834 0.068 -12.613 1.00 74.11 N ATOM 298 CA PRO A 17 -16.334 1.077 -13.531 1.00 3.24 C ATOM 299 C PRO A 17 -16.696 0.497 -14.880 1.00 22.24 C ATOM 300 O PRO A 17 -17.683 0.908 -15.489 1.00 33.21 O ATOM 301 CB PRO A 17 -15.169 2.075 -13.671 1.00 12.25 C ATOM 302 CG PRO A 17 -14.207 1.687 -12.610 1.00 72.04 C ATOM 303 CD PRO A 17 -14.398 0.216 -12.427 1.00 70.31 C ATOM 0 HA PRO A 17 -17.250 1.535 -13.158 1.00 3.24 H new ATOM 0 HB2 PRO A 17 -14.713 2.015 -14.659 1.00 12.25 H new ATOM 0 HB3 PRO A 17 -15.510 3.102 -13.539 1.00 12.25 H new ATOM 0 HG2 PRO A 17 -13.183 1.918 -12.903 1.00 72.04 H new ATOM 0 HG3 PRO A 17 -14.403 2.228 -11.684 1.00 72.04 H new ATOM 0 HD2 PRO A 17 -13.831 -0.362 -13.157 1.00 70.31 H new ATOM 0 HD3 PRO A 17 -14.079 -0.116 -11.439 1.00 70.31 H new ATOM 311 N LEU A 18 -15.967 -0.523 -15.330 1.00 2.11 N ATOM 312 CA LEU A 18 -16.216 -1.011 -16.653 1.00 75.54 C ATOM 313 C LEU A 18 -17.390 -1.913 -16.729 1.00 41.51 C ATOM 314 O LEU A 18 -17.996 -2.023 -17.763 1.00 22.14 O ATOM 315 CB LEU A 18 -15.026 -1.626 -17.324 1.00 74.52 C ATOM 316 CG LEU A 18 -13.973 -0.652 -17.887 1.00 13.21 C ATOM 317 CD1 LEU A 18 -13.230 0.104 -16.797 1.00 40.33 C ATOM 318 CD2 LEU A 18 -13.016 -1.382 -18.789 1.00 72.53 C ATOM 0 H LEU A 18 -15.231 -1.001 -14.810 1.00 2.11 H new ATOM 0 HA LEU A 18 -16.450 -0.109 -17.218 1.00 75.54 H new ATOM 0 HB2 LEU A 18 -14.533 -2.284 -16.608 1.00 74.52 H new ATOM 0 HB3 LEU A 18 -15.382 -2.253 -18.141 1.00 74.52 H new ATOM 0 HG LEU A 18 -14.507 0.098 -18.471 1.00 13.21 H new ATOM 0 HD11 LEU A 18 -12.501 0.775 -17.252 1.00 40.33 H new ATOM 0 HD12 LEU A 18 -13.940 0.685 -16.208 1.00 40.33 H new ATOM 0 HD13 LEU A 18 -12.715 -0.605 -16.149 1.00 40.33 H new ATOM 0 HD21 LEU A 18 -12.278 -0.681 -19.179 1.00 72.53 H new ATOM 0 HD22 LEU A 18 -12.510 -2.165 -18.225 1.00 72.53 H new ATOM 0 HD23 LEU A 18 -13.566 -1.829 -19.617 1.00 72.53 H new ATOM 330 N LYS A 19 -17.731 -2.545 -15.646 1.00 44.45 N ATOM 331 CA LYS A 19 -18.915 -3.386 -15.637 1.00 1.53 C ATOM 332 C LYS A 19 -20.119 -2.555 -15.500 1.00 23.21 C ATOM 333 O LYS A 19 -21.161 -2.865 -16.061 1.00 72.05 O ATOM 334 CB LYS A 19 -18.843 -4.519 -14.617 1.00 3.44 C ATOM 335 CG LYS A 19 -18.039 -5.752 -15.062 1.00 0.10 C ATOM 336 CD LYS A 19 -16.641 -5.411 -15.578 1.00 14.23 C ATOM 337 CE LYS A 19 -15.838 -6.655 -15.919 1.00 65.04 C ATOM 338 NZ LYS A 19 -16.565 -7.558 -16.832 1.00 73.41 N ATOM 0 H LYS A 19 -17.222 -2.503 -14.763 1.00 44.45 H new ATOM 0 HA LYS A 19 -18.970 -3.898 -16.598 1.00 1.53 H new ATOM 0 HB2 LYS A 19 -18.404 -4.131 -13.698 1.00 3.44 H new ATOM 0 HB3 LYS A 19 -19.858 -4.835 -14.377 1.00 3.44 H new ATOM 0 HG2 LYS A 19 -17.950 -6.441 -14.222 1.00 0.10 H new ATOM 0 HG3 LYS A 19 -18.590 -6.273 -15.845 1.00 0.10 H new ATOM 0 HD2 LYS A 19 -16.726 -4.781 -16.463 1.00 14.23 H new ATOM 0 HD3 LYS A 19 -16.108 -4.832 -14.824 1.00 14.23 H new ATOM 0 HE2 LYS A 19 -14.894 -6.361 -16.378 1.00 65.04 H new ATOM 0 HE3 LYS A 19 -15.593 -7.190 -15.001 1.00 65.04 H new ATOM 0 HZ1 LYS A 19 -15.921 -8.302 -17.170 1.00 73.41 H new ATOM 0 HZ2 LYS A 19 -17.363 -7.994 -16.327 1.00 73.41 H new ATOM 0 HZ3 LYS A 19 -16.924 -7.016 -17.644 1.00 73.41 H new ATOM 352 N THR A 20 -19.961 -1.470 -14.826 1.00 51.33 N ATOM 353 CA THR A 20 -21.000 -0.531 -14.704 1.00 5.15 C ATOM 354 C THR A 20 -21.317 0.096 -16.092 1.00 13.14 C ATOM 355 O THR A 20 -22.486 0.296 -16.450 1.00 11.01 O ATOM 356 CB THR A 20 -20.624 0.550 -13.697 1.00 22.22 C ATOM 357 OG1 THR A 20 -20.240 -0.069 -12.446 1.00 1.12 O ATOM 358 CG2 THR A 20 -21.811 1.403 -13.467 1.00 53.52 C ATOM 0 H THR A 20 -19.099 -1.215 -14.344 1.00 51.33 H new ATOM 0 HA THR A 20 -21.893 -1.038 -14.340 1.00 5.15 H new ATOM 0 HB THR A 20 -19.793 1.144 -14.078 1.00 22.22 H new ATOM 0 HG1 THR A 20 -19.324 -0.411 -12.518 1.00 1.12 H new ATOM 0 HG21 THR A 20 -21.564 2.184 -12.748 1.00 53.52 H new ATOM 0 HG22 THR A 20 -22.119 1.859 -14.408 1.00 53.52 H new ATOM 0 HG23 THR A 20 -22.626 0.794 -13.075 1.00 53.52 H new ATOM 366 N ILE A 21 -20.284 0.371 -16.879 1.00 22.12 N ATOM 367 CA ILE A 21 -20.501 0.925 -18.201 1.00 3.12 C ATOM 368 C ILE A 21 -20.794 -0.130 -19.262 1.00 35.43 C ATOM 369 O ILE A 21 -21.852 -0.087 -19.889 1.00 40.41 O ATOM 370 CB ILE A 21 -19.424 1.943 -18.670 1.00 3.45 C ATOM 371 CG1 ILE A 21 -18.019 1.358 -18.551 1.00 44.11 C ATOM 372 CG2 ILE A 21 -19.544 3.240 -17.872 1.00 62.42 C ATOM 373 CD1 ILE A 21 -16.927 2.215 -19.144 1.00 3.45 C ATOM 0 H ILE A 21 -19.307 0.222 -16.628 1.00 22.12 H new ATOM 0 HA ILE A 21 -21.412 1.512 -18.081 1.00 3.12 H new ATOM 0 HB ILE A 21 -19.598 2.164 -19.723 1.00 3.45 H new ATOM 0 HG12 ILE A 21 -17.798 1.190 -17.497 1.00 44.11 H new ATOM 0 HG13 ILE A 21 -18.003 0.384 -19.039 1.00 44.11 H new ATOM 0 HG21 ILE A 21 -18.785 3.946 -18.209 1.00 62.42 H new ATOM 0 HG22 ILE A 21 -20.533 3.671 -18.025 1.00 62.42 H new ATOM 0 HG23 ILE A 21 -19.399 3.030 -16.812 1.00 62.42 H new ATOM 0 HD11 ILE A 21 -15.965 1.720 -19.013 1.00 3.45 H new ATOM 0 HD12 ILE A 21 -17.117 2.363 -20.207 1.00 3.45 H new ATOM 0 HD13 ILE A 21 -16.909 3.182 -18.641 1.00 3.45 H new ATOM 385 N LYS A 22 -19.913 -1.106 -19.418 1.00 50.33 N ATOM 386 CA LYS A 22 -20.083 -2.152 -20.456 1.00 51.13 C ATOM 387 C LYS A 22 -21.322 -3.048 -20.286 1.00 55.42 C ATOM 388 O LYS A 22 -21.701 -3.729 -21.239 1.00 11.12 O ATOM 389 CB LYS A 22 -18.836 -3.040 -20.666 1.00 15.04 C ATOM 390 CG LYS A 22 -17.718 -2.470 -21.558 1.00 2.31 C ATOM 391 CD LYS A 22 -16.971 -1.310 -20.932 1.00 23.01 C ATOM 392 CE LYS A 22 -15.833 -0.824 -21.833 1.00 14.32 C ATOM 393 NZ LYS A 22 -14.850 -1.900 -22.148 1.00 51.34 N ATOM 0 H LYS A 22 -19.072 -1.209 -18.850 1.00 50.33 H new ATOM 0 HA LYS A 22 -20.238 -1.551 -21.352 1.00 51.13 H new ATOM 0 HB2 LYS A 22 -18.409 -3.263 -19.688 1.00 15.04 H new ATOM 0 HB3 LYS A 22 -19.162 -3.987 -21.095 1.00 15.04 H new ATOM 0 HG2 LYS A 22 -17.009 -3.265 -21.789 1.00 2.31 H new ATOM 0 HG3 LYS A 22 -18.151 -2.144 -22.504 1.00 2.31 H new ATOM 0 HD2 LYS A 22 -17.663 -0.489 -20.744 1.00 23.01 H new ATOM 0 HD3 LYS A 22 -16.567 -1.614 -19.966 1.00 23.01 H new ATOM 0 HE2 LYS A 22 -16.251 -0.436 -22.762 1.00 14.32 H new ATOM 0 HE3 LYS A 22 -15.317 0.003 -21.345 1.00 14.32 H new ATOM 0 HZ1 LYS A 22 -13.938 -1.472 -22.408 1.00 51.34 H new ATOM 0 HZ2 LYS A 22 -14.722 -2.508 -21.314 1.00 51.34 H new ATOM 0 HZ3 LYS A 22 -15.203 -2.471 -22.942 1.00 51.34 H new ATOM 407 N ARG A 23 -21.960 -3.054 -19.100 1.00 3.11 N ATOM 408 CA ARG A 23 -23.162 -3.895 -18.881 1.00 43.34 C ATOM 409 C ARG A 23 -24.292 -3.584 -19.871 1.00 11.43 C ATOM 410 O ARG A 23 -25.096 -4.460 -20.196 1.00 54.12 O ATOM 411 CB ARG A 23 -23.688 -3.805 -17.437 1.00 61.21 C ATOM 412 CG ARG A 23 -24.164 -2.428 -17.012 1.00 64.04 C ATOM 413 CD ARG A 23 -24.623 -2.413 -15.561 1.00 72.32 C ATOM 414 NE ARG A 23 -25.106 -1.085 -15.168 1.00 13.04 N ATOM 415 CZ ARG A 23 -25.417 -0.693 -13.919 1.00 22.34 C ATOM 416 NH1 ARG A 23 -25.259 -1.517 -12.882 1.00 13.11 N ATOM 417 NH2 ARG A 23 -25.867 0.542 -13.714 1.00 61.03 N ATOM 0 H ARG A 23 -21.675 -2.500 -18.292 1.00 3.11 H new ATOM 0 HA ARG A 23 -22.831 -4.918 -19.060 1.00 43.34 H new ATOM 0 HB2 ARG A 23 -24.512 -4.509 -17.322 1.00 61.21 H new ATOM 0 HB3 ARG A 23 -22.898 -4.125 -16.758 1.00 61.21 H new ATOM 0 HG2 ARG A 23 -23.358 -1.707 -17.146 1.00 64.04 H new ATOM 0 HG3 ARG A 23 -24.984 -2.112 -17.656 1.00 64.04 H new ATOM 0 HD2 ARG A 23 -25.417 -3.147 -15.421 1.00 72.32 H new ATOM 0 HD3 ARG A 23 -23.798 -2.708 -14.913 1.00 72.32 H new ATOM 0 HE ARG A 23 -25.216 -0.394 -15.911 1.00 13.04 H new ATOM 0 HH11 ARG A 23 -24.898 -2.459 -13.030 1.00 13.11 H new ATOM 0 HH12 ARG A 23 -25.499 -1.205 -11.941 1.00 13.11 H new ATOM 0 HH21 ARG A 23 -25.974 1.183 -14.500 1.00 61.03 H new ATOM 0 HH22 ARG A 23 -26.105 0.848 -12.771 1.00 61.03 H new ATOM 431 N LEU A 24 -24.343 -2.361 -20.363 1.00 11.03 N ATOM 432 CA LEU A 24 -25.391 -1.986 -21.288 1.00 32.22 C ATOM 433 C LEU A 24 -25.007 -2.262 -22.765 1.00 33.34 C ATOM 434 O LEU A 24 -25.699 -3.029 -23.425 1.00 24.45 O ATOM 435 CB LEU A 24 -25.887 -0.536 -21.062 1.00 64.41 C ATOM 436 CG LEU A 24 -27.010 -0.043 -21.984 1.00 30.21 C ATOM 437 CD1 LEU A 24 -28.279 -0.865 -21.790 1.00 41.13 C ATOM 438 CD2 LEU A 24 -27.284 1.434 -21.746 1.00 52.34 C ATOM 0 H LEU A 24 -23.679 -1.619 -20.140 1.00 11.03 H new ATOM 0 HA LEU A 24 -26.239 -2.635 -21.070 1.00 32.22 H new ATOM 0 HB2 LEU A 24 -26.230 -0.450 -20.031 1.00 64.41 H new ATOM 0 HB3 LEU A 24 -25.036 0.136 -21.172 1.00 64.41 H new ATOM 0 HG LEU A 24 -26.683 -0.172 -23.016 1.00 30.21 H new ATOM 0 HD11 LEU A 24 -29.058 -0.494 -22.456 1.00 41.13 H new ATOM 0 HD12 LEU A 24 -28.074 -1.911 -22.019 1.00 41.13 H new ATOM 0 HD13 LEU A 24 -28.614 -0.779 -20.756 1.00 41.13 H new ATOM 0 HD21 LEU A 24 -28.083 1.767 -22.408 1.00 52.34 H new ATOM 0 HD22 LEU A 24 -27.585 1.586 -20.709 1.00 52.34 H new ATOM 0 HD23 LEU A 24 -26.381 2.009 -21.950 1.00 52.34 H new ATOM 450 N PRO A 25 -23.886 -1.687 -23.318 1.00 4.10 N ATOM 451 CA PRO A 25 -23.528 -1.881 -24.732 1.00 61.44 C ATOM 452 C PRO A 25 -22.965 -3.256 -25.035 1.00 12.11 C ATOM 453 O PRO A 25 -22.772 -3.629 -26.195 1.00 44.33 O ATOM 454 CB PRO A 25 -22.501 -0.780 -25.020 1.00 24.04 C ATOM 455 CG PRO A 25 -22.532 0.100 -23.814 1.00 12.02 C ATOM 456 CD PRO A 25 -22.920 -0.790 -22.681 1.00 54.12 C ATOM 0 HA PRO A 25 -24.412 -1.818 -25.367 1.00 61.44 H new ATOM 0 HB2 PRO A 25 -21.507 -1.199 -25.178 1.00 24.04 H new ATOM 0 HB3 PRO A 25 -22.760 -0.224 -25.921 1.00 24.04 H new ATOM 0 HG2 PRO A 25 -21.559 0.558 -23.638 1.00 12.02 H new ATOM 0 HG3 PRO A 25 -23.249 0.912 -23.939 1.00 12.02 H new ATOM 0 HD2 PRO A 25 -22.065 -1.332 -22.276 1.00 54.12 H new ATOM 0 HD3 PRO A 25 -23.363 -0.232 -21.856 1.00 54.12 H new ATOM 464 N LYS A 26 -22.721 -3.987 -24.017 1.00 41.43 N ATOM 465 CA LYS A 26 -22.237 -5.349 -24.138 1.00 1.22 C ATOM 466 C LYS A 26 -22.984 -6.298 -23.226 1.00 61.21 C ATOM 467 O LYS A 26 -24.104 -6.703 -23.537 1.00 34.12 O ATOM 468 CB LYS A 26 -20.713 -5.494 -23.943 1.00 64.14 C ATOM 469 CG LYS A 26 -19.865 -4.947 -25.071 1.00 35.34 C ATOM 470 CD LYS A 26 -18.403 -5.275 -24.845 1.00 23.52 C ATOM 471 CE LYS A 26 -17.564 -4.891 -26.043 1.00 40.02 C ATOM 472 NZ LYS A 26 -16.154 -5.279 -25.878 1.00 41.05 N ATOM 0 H LYS A 26 -22.846 -3.674 -23.054 1.00 41.43 H new ATOM 0 HA LYS A 26 -22.441 -5.626 -25.172 1.00 1.22 H new ATOM 0 HB2 LYS A 26 -20.431 -4.988 -23.019 1.00 64.14 H new ATOM 0 HB3 LYS A 26 -20.478 -6.550 -23.812 1.00 64.14 H new ATOM 0 HG2 LYS A 26 -20.196 -5.369 -26.020 1.00 35.34 H new ATOM 0 HG3 LYS A 26 -19.995 -3.867 -25.140 1.00 35.34 H new ATOM 0 HD2 LYS A 26 -18.042 -4.749 -23.961 1.00 23.52 H new ATOM 0 HD3 LYS A 26 -18.293 -6.341 -24.648 1.00 23.52 H new ATOM 0 HE2 LYS A 26 -17.969 -5.367 -26.936 1.00 40.02 H new ATOM 0 HE3 LYS A 26 -17.627 -3.814 -26.199 1.00 40.02 H new ATOM 0 HZ1 LYS A 26 -15.615 -4.997 -26.722 1.00 41.05 H new ATOM 0 HZ2 LYS A 26 -15.759 -4.805 -25.041 1.00 41.05 H new ATOM 0 HZ3 LYS A 26 -16.090 -6.310 -25.755 1.00 41.05 H new