USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 157 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 1 GLU N :NH3+ -108:sc= 0.319 (180deg=-0.015) USER MOD Single : A 2 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0255) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.176 X(o=-0.18,f=-0.0074) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.726 3.883 11.572 1.00 30.11 N ATOM 2 CA GLU A 1 -10.819 2.831 10.567 1.00 42.33 C ATOM 3 C GLU A 1 -9.455 2.552 9.943 1.00 24.11 C ATOM 4 O GLU A 1 -8.659 3.467 9.727 1.00 60.24 O ATOM 5 CB GLU A 1 -11.819 3.223 9.477 1.00 13.12 C ATOM 6 CG GLU A 1 -13.251 3.332 9.976 1.00 4.55 C ATOM 7 CD GLU A 1 -13.755 4.763 9.993 1.00 22.44 C ATOM 8 OE1 GLU A 1 -13.182 5.585 10.739 1.00 71.21 O ATOM 9 OE2 GLU A 1 -14.722 5.059 9.261 1.00 64.10 O ATOM 0 H1 GLU A 1 -10.832 3.468 12.520 1.00 30.11 H new ATOM 0 H2 GLU A 1 -9.800 4.350 11.501 1.00 30.11 H new ATOM 0 H3 GLU A 1 -11.480 4.582 11.414 1.00 30.11 H new ATOM 0 HA GLU A 1 -11.167 1.923 11.060 1.00 42.33 H new ATOM 0 HB2 GLU A 1 -11.519 4.179 9.047 1.00 13.12 H new ATOM 0 HB3 GLU A 1 -11.777 2.486 8.675 1.00 13.12 H new ATOM 0 HG2 GLU A 1 -13.900 2.729 9.341 1.00 4.55 H new ATOM 0 HG3 GLU A 1 -13.314 2.916 10.982 1.00 4.55 H new ATOM 16 N LYS A 2 -9.190 1.282 9.657 1.00 21.21 N ATOM 17 CA LYS A 2 -7.923 0.879 9.058 1.00 41.21 C ATOM 18 C LYS A 2 -8.057 0.741 7.545 1.00 64.04 C ATOM 19 O LYS A 2 -9.042 0.197 7.046 1.00 4.11 O ATOM 20 CB LYS A 2 -7.447 -0.444 9.661 1.00 4.44 C ATOM 21 CG LYS A 2 -6.313 -0.283 10.659 1.00 45.12 C ATOM 22 CD LYS A 2 -5.190 -1.272 10.390 1.00 33.14 C ATOM 23 CE LYS A 2 -3.868 -0.782 10.959 1.00 5.20 C ATOM 24 NZ LYS A 2 -3.927 -0.617 12.438 1.00 22.34 N ATOM 0 H LYS A 2 -9.837 0.513 9.831 1.00 21.21 H new ATOM 0 HA LYS A 2 -7.186 1.654 9.271 1.00 41.21 H new ATOM 0 HB2 LYS A 2 -8.287 -0.932 10.154 1.00 4.44 H new ATOM 0 HB3 LYS A 2 -7.122 -1.104 8.857 1.00 4.44 H new ATOM 0 HG2 LYS A 2 -5.924 0.734 10.608 1.00 45.12 H new ATOM 0 HG3 LYS A 2 -6.693 -0.429 11.670 1.00 45.12 H new ATOM 0 HD2 LYS A 2 -5.441 -2.237 10.829 1.00 33.14 H new ATOM 0 HD3 LYS A 2 -5.090 -1.427 9.316 1.00 33.14 H new ATOM 0 HE2 LYS A 2 -3.079 -1.489 10.704 1.00 5.20 H new ATOM 0 HE3 LYS A 2 -3.605 0.170 10.498 1.00 5.20 H new ATOM 0 HZ1 LYS A 2 -2.978 -0.397 12.801 1.00 22.34 H new ATOM 0 HZ2 LYS A 2 -4.577 0.160 12.675 1.00 22.34 H new ATOM 0 HZ3 LYS A 2 -4.268 -1.498 12.872 1.00 22.34 H new ATOM 38 N PHE A 3 -7.058 1.235 6.820 1.00 73.01 N ATOM 39 CA PHE A 3 -7.065 1.166 5.363 1.00 22.31 C ATOM 40 C PHE A 3 -5.665 0.884 4.826 1.00 61.43 C ATOM 41 O PHE A 3 -5.309 1.317 3.730 1.00 71.32 O ATOM 42 CB PHE A 3 -7.596 2.474 4.772 1.00 61.34 C ATOM 43 CG PHE A 3 -6.718 3.660 5.054 1.00 74.51 C ATOM 44 CD1 PHE A 3 -6.747 4.279 6.294 1.00 51.14 C ATOM 45 CD2 PHE A 3 -5.866 4.155 4.081 1.00 1.12 C ATOM 46 CE1 PHE A 3 -5.941 5.370 6.557 1.00 34.54 C ATOM 47 CE2 PHE A 3 -5.058 5.247 4.340 1.00 71.54 C ATOM 48 CZ PHE A 3 -5.096 5.855 5.579 1.00 71.10 C ATOM 0 H PHE A 3 -6.234 1.687 7.217 1.00 73.01 H new ATOM 0 HA PHE A 3 -7.721 0.348 5.066 1.00 22.31 H new ATOM 0 HB2 PHE A 3 -7.702 2.359 3.693 1.00 61.34 H new ATOM 0 HB3 PHE A 3 -8.592 2.666 5.172 1.00 61.34 H new ATOM 0 HD1 PHE A 3 -7.407 3.904 7.063 1.00 51.14 H new ATOM 0 HD2 PHE A 3 -5.832 3.683 3.110 1.00 1.12 H new ATOM 0 HE1 PHE A 3 -5.972 5.843 7.527 1.00 34.54 H new ATOM 0 HE2 PHE A 3 -4.397 5.624 3.573 1.00 71.54 H new ATOM 0 HZ PHE A 3 -4.466 6.708 5.783 1.00 71.10 H new ATOM 58 N ARG A 4 -4.874 0.155 5.607 1.00 24.35 N ATOM 59 CA ARG A 4 -3.512 -0.184 5.211 1.00 2.05 C ATOM 60 C ARG A 4 -3.461 -1.566 4.565 1.00 14.20 C ATOM 61 O ARG A 4 -2.743 -2.452 5.026 1.00 30.00 O ATOM 62 CB ARG A 4 -2.581 -0.144 6.426 1.00 74.04 C ATOM 63 CG ARG A 4 -1.153 0.248 6.084 1.00 64.13 C ATOM 64 CD ARG A 4 -1.079 1.662 5.532 1.00 12.23 C ATOM 65 NE ARG A 4 -0.459 2.588 6.477 1.00 30.30 N ATOM 66 CZ ARG A 4 -0.586 3.907 6.404 1.00 42.52 C ATOM 67 NH1 ARG A 4 -1.306 4.455 5.434 1.00 31.24 N ATOM 68 NH2 ARG A 4 0.008 4.683 7.302 1.00 13.14 N ATOM 0 H ARG A 4 -5.153 -0.212 6.517 1.00 24.35 H new ATOM 0 HA ARG A 4 -3.179 0.553 4.480 1.00 2.05 H new ATOM 0 HB2 ARG A 4 -2.978 0.562 7.155 1.00 74.04 H new ATOM 0 HB3 ARG A 4 -2.576 -1.125 6.902 1.00 74.04 H new ATOM 0 HG2 ARG A 4 -0.530 0.172 6.975 1.00 64.13 H new ATOM 0 HG3 ARG A 4 -0.748 -0.451 5.352 1.00 64.13 H new ATOM 0 HD2 ARG A 4 -0.510 1.659 4.602 1.00 12.23 H new ATOM 0 HD3 ARG A 4 -2.083 2.010 5.290 1.00 12.23 H new ATOM 0 HE ARG A 4 0.102 2.199 7.235 1.00 30.30 H new ATOM 0 HH11 ARG A 4 -1.764 3.862 4.742 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.402 5.469 5.381 1.00 31.24 H new ATOM 0 HH21 ARG A 4 0.563 4.266 8.049 1.00 13.14 H new ATOM 0 HH22 ARG A 4 -0.090 5.697 7.245 1.00 13.14 H new ATOM 82 N ARG A 5 -4.229 -1.739 3.495 1.00 72.45 N ATOM 83 CA ARG A 5 -4.274 -3.013 2.785 1.00 23.14 C ATOM 84 C ARG A 5 -3.808 -2.848 1.341 1.00 11.40 C ATOM 85 O ARG A 5 -2.957 -3.597 0.863 1.00 62.31 O ATOM 86 CB ARG A 5 -5.691 -3.587 2.813 1.00 70.25 C ATOM 87 CG ARG A 5 -6.397 -3.406 4.146 1.00 21.14 C ATOM 88 CD ARG A 5 -5.590 -4.004 5.288 1.00 22.15 C ATOM 89 NE ARG A 5 -6.366 -4.971 6.060 1.00 0.14 N ATOM 90 CZ ARG A 5 -5.960 -5.486 7.215 1.00 62.01 C ATOM 91 NH1 ARG A 5 -4.791 -5.128 7.730 1.00 40.53 N ATOM 92 NH2 ARG A 5 -6.723 -6.360 7.858 1.00 63.05 N ATOM 0 H ARG A 5 -4.828 -1.014 3.100 1.00 72.45 H new ATOM 0 HA ARG A 5 -3.599 -3.705 3.289 1.00 23.14 H new ATOM 0 HB2 ARG A 5 -6.282 -3.110 2.031 1.00 70.25 H new ATOM 0 HB3 ARG A 5 -5.648 -4.650 2.576 1.00 70.25 H new ATOM 0 HG2 ARG A 5 -6.561 -2.344 4.331 1.00 21.14 H new ATOM 0 HG3 ARG A 5 -7.379 -3.878 4.106 1.00 21.14 H new ATOM 0 HD2 ARG A 5 -4.701 -4.490 4.887 1.00 22.15 H new ATOM 0 HD3 ARG A 5 -5.248 -3.206 5.947 1.00 22.15 H new ATOM 0 HE ARG A 5 -7.270 -5.267 5.692 1.00 0.14 H new ATOM 0 HH11 ARG A 5 -4.202 -4.456 7.239 1.00 40.53 H new ATOM 0 HH12 ARG A 5 -4.482 -5.525 8.617 1.00 40.53 H new ATOM 0 HH21 ARG A 5 -7.623 -6.637 7.466 1.00 63.05 H new ATOM 0 HH22 ARG A 5 -6.410 -6.755 8.745 1.00 63.05 H new ATOM 106 N TYR A 6 -4.372 -1.861 0.653 1.00 72.43 N ATOM 107 CA TYR A 6 -4.017 -1.599 -0.737 1.00 52.13 C ATOM 108 C TYR A 6 -2.849 -0.622 -0.826 1.00 61.44 C ATOM 109 O TYR A 6 -2.002 -0.728 -1.714 1.00 43.54 O ATOM 110 CB TYR A 6 -5.222 -1.041 -1.496 1.00 41.11 C ATOM 111 CG TYR A 6 -6.549 -1.573 -1.002 1.00 40.23 C ATOM 112 CD1 TYR A 6 -7.076 -2.755 -1.505 1.00 63.32 C ATOM 113 CD2 TYR A 6 -7.274 -0.892 -0.032 1.00 41.11 C ATOM 114 CE1 TYR A 6 -8.288 -3.244 -1.057 1.00 33.14 C ATOM 115 CE2 TYR A 6 -8.486 -1.374 0.423 1.00 51.01 C ATOM 116 CZ TYR A 6 -8.989 -2.551 -0.093 1.00 4.23 C ATOM 117 OH TYR A 6 -10.196 -3.035 0.357 1.00 31.23 O ATOM 0 H TYR A 6 -5.076 -1.230 1.035 1.00 72.43 H new ATOM 0 HA TYR A 6 -3.714 -2.542 -1.192 1.00 52.13 H new ATOM 0 HB2 TYR A 6 -5.222 0.046 -1.412 1.00 41.11 H new ATOM 0 HB3 TYR A 6 -5.116 -1.279 -2.554 1.00 41.11 H new ATOM 0 HD1 TYR A 6 -6.529 -3.301 -2.259 1.00 63.32 H new ATOM 0 HD2 TYR A 6 -6.883 0.030 0.373 1.00 41.11 H new ATOM 0 HE1 TYR A 6 -8.684 -4.164 -1.460 1.00 33.14 H new ATOM 0 HE2 TYR A 6 -9.037 -0.833 1.178 1.00 51.01 H new ATOM 0 HH TYR A 6 -10.559 -2.429 1.036 1.00 31.23 H new ATOM 127 N LEU A 7 -2.809 0.329 0.101 1.00 31.54 N ATOM 128 CA LEU A 7 -1.745 1.325 0.130 1.00 24.11 C ATOM 129 C LEU A 7 -0.506 0.779 0.833 1.00 62.03 C ATOM 130 O LEU A 7 0.600 1.288 0.648 1.00 12.01 O ATOM 131 CB LEU A 7 -2.227 2.595 0.834 1.00 53.01 C ATOM 132 CG LEU A 7 -3.326 3.382 0.121 1.00 42.21 C ATOM 133 CD1 LEU A 7 -2.981 3.568 -1.349 1.00 40.21 C ATOM 134 CD2 LEU A 7 -4.668 2.680 0.271 1.00 43.42 C ATOM 0 H LEU A 7 -3.502 0.431 0.843 1.00 31.54 H new ATOM 0 HA LEU A 7 -1.479 1.566 -0.899 1.00 24.11 H new ATOM 0 HB2 LEU A 7 -2.588 2.322 1.825 1.00 53.01 H new ATOM 0 HB3 LEU A 7 -1.371 3.254 0.977 1.00 53.01 H new ATOM 0 HG LEU A 7 -3.400 4.366 0.583 1.00 42.21 H new ATOM 0 HD11 LEU A 7 -3.775 4.130 -1.841 1.00 40.21 H new ATOM 0 HD12 LEU A 7 -2.042 4.114 -1.436 1.00 40.21 H new ATOM 0 HD13 LEU A 7 -2.879 2.593 -1.825 1.00 40.21 H new ATOM 0 HD21 LEU A 7 -5.439 3.255 -0.243 1.00 43.42 H new ATOM 0 HD22 LEU A 7 -4.608 1.683 -0.165 1.00 43.42 H new ATOM 0 HD23 LEU A 7 -4.920 2.599 1.328 1.00 43.42 H new ATOM 146 N SER A 8 -0.699 -0.261 1.637 1.00 73.23 N ATOM 147 CA SER A 8 0.403 -0.876 2.369 1.00 54.11 C ATOM 148 C SER A 8 1.414 -1.495 1.410 1.00 43.23 C ATOM 149 O SER A 8 2.529 -1.840 1.801 1.00 11.15 O ATOM 150 CB SER A 8 -0.128 -1.944 3.327 1.00 21.32 C ATOM 151 OG SER A 8 0.119 -3.246 2.827 1.00 53.15 O ATOM 0 H SER A 8 -1.607 -0.696 1.798 1.00 73.23 H new ATOM 0 HA SER A 8 0.904 -0.098 2.944 1.00 54.11 H new ATOM 0 HB2 SER A 8 0.345 -1.830 4.302 1.00 21.32 H new ATOM 0 HB3 SER A 8 -1.199 -1.805 3.474 1.00 21.32 H new ATOM 0 HG SER A 8 -0.228 -3.910 3.458 1.00 53.15 H new ATOM 157 N VAL A 9 1.017 -1.632 0.148 1.00 11.34 N ATOM 158 CA VAL A 9 1.888 -2.208 -0.869 1.00 1.11 C ATOM 159 C VAL A 9 2.128 -1.223 -2.007 1.00 44.43 C ATOM 160 O VAL A 9 3.184 -1.237 -2.643 1.00 32.52 O ATOM 161 CB VAL A 9 1.294 -3.507 -1.446 1.00 43.10 C ATOM 162 CG1 VAL A 9 0.935 -4.473 -0.328 1.00 5.33 C ATOM 163 CG2 VAL A 9 0.079 -3.201 -2.308 1.00 54.41 C ATOM 0 H VAL A 9 0.098 -1.352 -0.194 1.00 11.34 H new ATOM 0 HA VAL A 9 2.836 -2.436 -0.382 1.00 1.11 H new ATOM 0 HB VAL A 9 2.047 -3.981 -2.076 1.00 43.10 H new ATOM 0 HG11 VAL A 9 0.517 -5.385 -0.755 1.00 5.33 H new ATOM 0 HG12 VAL A 9 1.831 -4.717 0.243 1.00 5.33 H new ATOM 0 HG13 VAL A 9 0.200 -4.010 0.330 1.00 5.33 H new ATOM 0 HG21 VAL A 9 -0.327 -4.130 -2.707 1.00 54.41 H new ATOM 0 HG22 VAL A 9 -0.680 -2.703 -1.704 1.00 54.41 H new ATOM 0 HG23 VAL A 9 0.372 -2.550 -3.132 1.00 54.41 H new ATOM 173 N PHE A 10 1.144 -0.367 -2.261 1.00 3.34 N ATOM 174 CA PHE A 10 1.250 0.626 -3.323 1.00 75.13 C ATOM 175 C PHE A 10 1.930 1.895 -2.818 1.00 32.21 C ATOM 176 O PHE A 10 2.991 2.281 -3.308 1.00 40.43 O ATOM 177 CB PHE A 10 -0.138 0.963 -3.873 1.00 50.23 C ATOM 178 CG PHE A 10 -0.254 0.778 -5.360 1.00 14.44 C ATOM 179 CD1 PHE A 10 0.419 1.620 -6.230 1.00 53.44 C ATOM 180 CD2 PHE A 10 -1.037 -0.237 -5.886 1.00 13.24 C ATOM 181 CE1 PHE A 10 0.314 1.454 -7.598 1.00 71.23 C ATOM 182 CE2 PHE A 10 -1.146 -0.409 -7.253 1.00 2.10 C ATOM 183 CZ PHE A 10 -0.470 0.438 -8.110 1.00 71.25 C ATOM 0 H PHE A 10 0.264 -0.341 -1.746 1.00 3.34 H new ATOM 0 HA PHE A 10 1.859 0.203 -4.122 1.00 75.13 H new ATOM 0 HB2 PHE A 10 -0.879 0.335 -3.378 1.00 50.23 H new ATOM 0 HB3 PHE A 10 -0.378 1.997 -3.623 1.00 50.23 H new ATOM 0 HD1 PHE A 10 1.033 2.416 -5.835 1.00 53.44 H new ATOM 0 HD2 PHE A 10 -1.568 -0.901 -5.220 1.00 13.24 H new ATOM 0 HE1 PHE A 10 0.844 2.117 -8.266 1.00 71.23 H new ATOM 0 HE2 PHE A 10 -1.759 -1.204 -7.651 1.00 2.10 H new ATOM 0 HZ PHE A 10 -0.554 0.306 -9.179 1.00 71.25 H new ATOM 193 N PHE A 11 1.311 2.538 -1.834 1.00 2.53 N ATOM 194 CA PHE A 11 1.856 3.765 -1.261 1.00 13.11 C ATOM 195 C PHE A 11 3.047 3.461 -0.359 1.00 23.12 C ATOM 196 O PHE A 11 3.839 4.348 -0.037 1.00 54.14 O ATOM 197 CB PHE A 11 0.777 4.506 -0.469 1.00 73.00 C ATOM 198 CG PHE A 11 1.214 4.901 0.913 1.00 74.30 C ATOM 199 CD1 PHE A 11 1.903 6.084 1.124 1.00 74.41 C ATOM 200 CD2 PHE A 11 0.934 4.089 2.000 1.00 21.54 C ATOM 201 CE1 PHE A 11 2.305 6.451 2.395 1.00 43.21 C ATOM 202 CE2 PHE A 11 1.334 4.450 3.273 1.00 15.31 C ATOM 203 CZ PHE A 11 2.022 5.632 3.470 1.00 52.12 C ATOM 0 H PHE A 11 0.432 2.231 -1.416 1.00 2.53 H new ATOM 0 HA PHE A 11 2.196 4.400 -2.080 1.00 13.11 H new ATOM 0 HB2 PHE A 11 0.484 5.401 -1.018 1.00 73.00 H new ATOM 0 HB3 PHE A 11 -0.107 3.873 -0.395 1.00 73.00 H new ATOM 0 HD1 PHE A 11 2.129 6.727 0.286 1.00 74.41 H new ATOM 0 HD2 PHE A 11 0.397 3.164 1.851 1.00 21.54 H new ATOM 0 HE1 PHE A 11 2.840 7.377 2.547 1.00 43.21 H new ATOM 0 HE2 PHE A 11 1.109 3.809 4.113 1.00 15.31 H new ATOM 0 HZ PHE A 11 2.338 5.915 4.463 1.00 52.12 H new ATOM 213 N ARG A 12 3.169 2.202 0.048 1.00 33.54 N ATOM 214 CA ARG A 12 4.262 1.781 0.916 1.00 61.51 C ATOM 215 C ARG A 12 5.400 1.175 0.100 1.00 3.24 C ATOM 216 O ARG A 12 6.214 0.411 0.620 1.00 10.31 O ATOM 217 CB ARG A 12 3.762 0.765 1.945 1.00 2.24 C ATOM 218 CG ARG A 12 4.111 1.130 3.379 1.00 23.41 C ATOM 219 CD ARG A 12 3.523 0.134 4.367 1.00 53.31 C ATOM 220 NE ARG A 12 4.202 0.177 5.658 1.00 24.22 N ATOM 221 CZ ARG A 12 3.998 -0.710 6.626 1.00 50.33 C ATOM 222 NH1 ARG A 12 3.136 -1.702 6.449 1.00 1.14 N ATOM 223 NH2 ARG A 12 4.655 -0.604 7.773 1.00 34.42 N ATOM 0 H ARG A 12 2.524 1.455 -0.210 1.00 33.54 H new ATOM 0 HA ARG A 12 4.639 2.661 1.437 1.00 61.51 H new ATOM 0 HB2 ARG A 12 2.680 0.672 1.856 1.00 2.24 H new ATOM 0 HB3 ARG A 12 4.186 -0.212 1.714 1.00 2.24 H new ATOM 0 HG2 ARG A 12 5.194 1.162 3.494 1.00 23.41 H new ATOM 0 HG3 ARG A 12 3.737 2.129 3.602 1.00 23.41 H new ATOM 0 HD2 ARG A 12 2.463 0.346 4.508 1.00 53.31 H new ATOM 0 HD3 ARG A 12 3.595 -0.872 3.953 1.00 53.31 H new ATOM 0 HE ARG A 12 4.870 0.929 5.827 1.00 24.22 H new ATOM 0 HH11 ARG A 12 2.628 -1.785 5.568 1.00 1.14 H new ATOM 0 HH12 ARG A 12 2.981 -2.382 7.193 1.00 1.14 H new ATOM 0 HH21 ARG A 12 5.318 0.159 7.913 1.00 34.42 H new ATOM 0 HH22 ARG A 12 4.498 -1.285 8.516 1.00 34.42 H new ATOM 237 N LYS A 13 5.452 1.521 -1.182 1.00 45.32 N ATOM 238 CA LYS A 13 6.491 1.013 -2.071 1.00 14.21 C ATOM 239 C LYS A 13 7.685 1.962 -2.109 1.00 71.51 C ATOM 240 O LYS A 13 8.833 1.525 -2.209 1.00 14.34 O ATOM 241 CB LYS A 13 5.933 0.822 -3.483 1.00 2.44 C ATOM 242 CG LYS A 13 6.355 -0.485 -4.131 1.00 55.54 C ATOM 243 CD LYS A 13 7.866 -0.588 -4.246 1.00 5.11 C ATOM 244 CE LYS A 13 8.280 -1.713 -5.183 1.00 35.02 C ATOM 245 NZ LYS A 13 8.236 -3.041 -4.510 1.00 14.24 N ATOM 0 H LYS A 13 4.786 2.152 -1.629 1.00 45.32 H new ATOM 0 HA LYS A 13 6.826 0.050 -1.686 1.00 14.21 H new ATOM 0 HB2 LYS A 13 4.845 0.864 -3.443 1.00 2.44 H new ATOM 0 HB3 LYS A 13 6.261 1.651 -4.110 1.00 2.44 H new ATOM 0 HG2 LYS A 13 5.976 -1.322 -3.544 1.00 55.54 H new ATOM 0 HG3 LYS A 13 5.908 -0.562 -5.122 1.00 55.54 H new ATOM 0 HD2 LYS A 13 8.269 0.357 -4.610 1.00 5.11 H new ATOM 0 HD3 LYS A 13 8.296 -0.759 -3.259 1.00 5.11 H new ATOM 0 HE2 LYS A 13 7.621 -1.724 -6.051 1.00 35.02 H new ATOM 0 HE3 LYS A 13 9.289 -1.526 -5.551 1.00 35.02 H new ATOM 0 HZ1 LYS A 13 8.525 -3.780 -5.182 1.00 14.24 H new ATOM 0 HZ2 LYS A 13 8.884 -3.040 -3.697 1.00 14.24 H new ATOM 0 HZ3 LYS A 13 7.268 -3.231 -4.181 1.00 14.24 H new ATOM 259 N HIS A 14 7.409 3.259 -2.027 1.00 32.50 N ATOM 260 CA HIS A 14 8.461 4.268 -2.050 1.00 1.43 C ATOM 261 C HIS A 14 9.225 4.286 -0.729 1.00 12.30 C ATOM 262 O HIS A 14 10.411 4.613 -0.692 1.00 22.43 O ATOM 263 CB HIS A 14 7.867 5.649 -2.328 1.00 1.03 C ATOM 264 CG HIS A 14 8.497 6.347 -3.494 1.00 12.22 C ATOM 265 ND1 HIS A 14 7.792 7.169 -4.349 1.00 25.34 N ATOM 266 CD2 HIS A 14 9.774 6.346 -3.944 1.00 75.51 C ATOM 267 CE1 HIS A 14 8.609 7.641 -5.274 1.00 73.34 C ATOM 268 NE2 HIS A 14 9.816 7.155 -5.051 1.00 3.44 N ATOM 0 H HIS A 14 6.465 3.636 -1.944 1.00 32.50 H new ATOM 0 HA HIS A 14 9.157 4.013 -2.849 1.00 1.43 H new ATOM 0 HB2 HIS A 14 6.798 5.545 -2.511 1.00 1.03 H new ATOM 0 HB3 HIS A 14 7.979 6.270 -1.439 1.00 1.03 H new ATOM 0 HD2 HIS A 14 10.605 5.808 -3.512 1.00 75.51 H new ATOM 0 HE1 HIS A 14 8.336 8.311 -6.076 1.00 73.34 H new ATOM 0 HE2 HIS A 14 10.646 7.350 -5.611 1.00 3.44 H new ATOM 276 N ILE A 15 8.536 3.936 0.353 1.00 41.43 N ATOM 277 CA ILE A 15 9.149 3.912 1.674 1.00 1.13 C ATOM 278 C ILE A 15 10.254 2.864 1.749 1.00 52.12 C ATOM 279 O ILE A 15 11.178 2.974 2.556 1.00 34.14 O ATOM 280 CB ILE A 15 8.109 3.625 2.773 1.00 11.31 C ATOM 281 CG1 ILE A 15 8.786 3.568 4.144 1.00 14.52 C ATOM 282 CG2 ILE A 15 7.379 2.323 2.483 1.00 71.34 C ATOM 283 CD1 ILE A 15 7.809 3.557 5.299 1.00 23.43 C ATOM 0 H ILE A 15 7.553 3.665 0.339 1.00 41.43 H new ATOM 0 HA ILE A 15 9.577 4.900 1.840 1.00 1.13 H new ATOM 0 HB ILE A 15 7.379 4.434 2.783 1.00 11.31 H new ATOM 0 HG12 ILE A 15 9.408 2.675 4.196 1.00 14.52 H new ATOM 0 HG13 ILE A 15 9.450 4.426 4.248 1.00 14.52 H new ATOM 0 HG21 ILE A 15 6.647 2.133 3.268 1.00 71.34 H new ATOM 0 HG22 ILE A 15 6.869 2.398 1.522 1.00 71.34 H new ATOM 0 HG23 ILE A 15 8.096 1.503 2.450 1.00 71.34 H new ATOM 0 HD11 ILE A 15 8.358 3.516 6.240 1.00 23.43 H new ATOM 0 HD12 ILE A 15 7.203 4.463 5.272 1.00 23.43 H new ATOM 0 HD13 ILE A 15 7.161 2.684 5.219 1.00 23.43 H new ATOM 295 N THR A 16 10.154 1.845 0.900 1.00 41.22 N ATOM 296 CA THR A 16 11.145 0.776 0.868 1.00 33.13 C ATOM 297 C THR A 16 11.272 0.186 -0.531 1.00 75.33 C ATOM 298 O THR A 16 12.360 0.154 -1.106 1.00 32.24 O ATOM 299 CB THR A 16 10.788 -0.349 1.858 1.00 12.22 C ATOM 300 OG1 THR A 16 11.767 -1.392 1.787 1.00 34.14 O ATOM 301 CG2 THR A 16 9.410 -0.919 1.556 1.00 72.03 C ATOM 0 H THR A 16 9.396 1.738 0.225 1.00 41.22 H new ATOM 0 HA THR A 16 12.098 1.218 1.160 1.00 33.13 H new ATOM 0 HB THR A 16 10.777 0.072 2.864 1.00 12.22 H new ATOM 0 HG1 THR A 16 11.534 -2.103 2.420 1.00 34.14 H new ATOM 0 HG21 THR A 16 9.180 -1.712 2.268 1.00 72.03 H new ATOM 0 HG22 THR A 16 8.663 -0.129 1.639 1.00 72.03 H new ATOM 0 HG23 THR A 16 9.398 -1.325 0.545 1.00 72.03 H new TER 309 THR A 16