USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LYS N :NH3+ -152:sc= -0.0254 (180deg=-0.556) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 30:sc= -1.75! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 88:sc= 0.528 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 9 ASN : amide:sc= -1.14 K(o=-1.1,f=-1.7!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -38:sc= 0.0109 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.00012) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.672 -2.290 0.241 1.00 21.10 N ATOM 2 CA LYS A 1 2.348 -1.174 -0.639 1.00 13.41 C ATOM 3 C LYS A 1 1.619 -1.659 -1.888 1.00 35.13 C ATOM 4 O LYS A 1 2.241 -2.150 -2.830 1.00 54.32 O ATOM 5 CB LYS A 1 3.621 -0.425 -1.038 1.00 24.01 C ATOM 6 CG LYS A 1 4.528 -0.098 0.136 1.00 32.13 C ATOM 7 CD LYS A 1 5.091 1.309 0.031 1.00 12.32 C ATOM 8 CE LYS A 1 5.362 1.905 1.404 1.00 12.21 C ATOM 9 NZ LYS A 1 4.987 3.345 1.468 1.00 43.14 N ATOM 0 H1 LYS A 1 2.715 -1.955 1.225 1.00 21.10 H new ATOM 0 H2 LYS A 1 1.939 -3.023 0.156 1.00 21.10 H new ATOM 0 H3 LYS A 1 3.594 -2.689 -0.029 1.00 21.10 H new ATOM 0 HA LYS A 1 1.690 -0.496 -0.096 1.00 13.41 H new ATOM 0 HB2 LYS A 1 4.176 -1.026 -1.758 1.00 24.01 H new ATOM 0 HB3 LYS A 1 3.345 0.501 -1.542 1.00 24.01 H new ATOM 0 HG2 LYS A 1 3.970 -0.199 1.067 1.00 32.13 H new ATOM 0 HG3 LYS A 1 5.347 -0.816 0.175 1.00 32.13 H new ATOM 0 HD2 LYS A 1 6.015 1.290 -0.547 1.00 12.32 H new ATOM 0 HD3 LYS A 1 4.389 1.943 -0.510 1.00 12.32 H new ATOM 0 HE2 LYS A 1 4.803 1.350 2.157 1.00 12.21 H new ATOM 0 HE3 LYS A 1 6.419 1.794 1.646 1.00 12.21 H new ATOM 0 HZ1 LYS A 1 5.187 3.714 2.420 1.00 43.14 H new ATOM 0 HZ2 LYS A 1 5.539 3.879 0.767 1.00 43.14 H new ATOM 0 HZ3 LYS A 1 3.973 3.449 1.262 1.00 43.14 H new ATOM 23 N TYR A 2 0.298 -1.518 -1.888 1.00 73.12 N ATOM 24 CA TYR A 2 -0.516 -1.943 -3.021 1.00 61.30 C ATOM 25 C TYR A 2 -1.243 -0.756 -3.645 1.00 73.42 C ATOM 26 O TYR A 2 -2.400 -0.867 -4.050 1.00 61.33 O ATOM 27 CB TYR A 2 -1.528 -3.002 -2.580 1.00 13.30 C ATOM 28 CG TYR A 2 -1.793 -4.060 -3.627 1.00 24.22 C ATOM 29 CD1 TYR A 2 -1.897 -3.725 -4.971 1.00 74.20 C ATOM 30 CD2 TYR A 2 -1.937 -5.396 -3.271 1.00 45.23 C ATOM 31 CE1 TYR A 2 -2.140 -4.689 -5.931 1.00 24.05 C ATOM 32 CE2 TYR A 2 -2.177 -6.367 -4.224 1.00 54.43 C ATOM 33 CZ TYR A 2 -2.279 -6.008 -5.552 1.00 64.24 C ATOM 34 OH TYR A 2 -2.519 -6.971 -6.505 1.00 65.43 O ATOM 0 H TYR A 2 -0.232 -1.113 -1.116 1.00 73.12 H new ATOM 0 HA TYR A 2 0.147 -2.374 -3.771 1.00 61.30 H new ATOM 0 HB2 TYR A 2 -1.165 -3.484 -1.672 1.00 13.30 H new ATOM 0 HB3 TYR A 2 -2.467 -2.511 -2.326 1.00 13.30 H new ATOM 0 HD1 TYR A 2 -1.786 -2.693 -5.271 1.00 74.20 H new ATOM 0 HD2 TYR A 2 -1.860 -5.680 -2.232 1.00 45.23 H new ATOM 0 HE1 TYR A 2 -2.221 -4.411 -6.972 1.00 24.05 H new ATOM 0 HE2 TYR A 2 -2.284 -7.401 -3.931 1.00 54.43 H new ATOM 0 HH TYR A 2 -2.109 -6.701 -7.353 1.00 65.43 H new ATOM 44 N GLU A 3 -0.555 0.379 -3.719 1.00 73.32 N ATOM 45 CA GLU A 3 -1.136 1.587 -4.294 1.00 24.22 C ATOM 46 C GLU A 3 -0.465 1.935 -5.619 1.00 44.33 C ATOM 47 O GLU A 3 -1.106 1.936 -6.670 1.00 52.24 O ATOM 48 CB GLU A 3 -1.001 2.758 -3.318 1.00 71.22 C ATOM 49 CG GLU A 3 -1.500 2.443 -1.918 1.00 2.53 C ATOM 50 CD GLU A 3 -2.240 3.607 -1.287 1.00 43.10 C ATOM 51 OE1 GLU A 3 -1.587 4.624 -0.972 1.00 45.12 O ATOM 52 OE2 GLU A 3 -3.471 3.501 -1.108 1.00 41.21 O ATOM 0 H GLU A 3 0.404 0.487 -3.389 1.00 73.32 H new ATOM 0 HA GLU A 3 -2.193 1.399 -4.480 1.00 24.22 H new ATOM 0 HB2 GLU A 3 0.046 3.056 -3.263 1.00 71.22 H new ATOM 0 HB3 GLU A 3 -1.555 3.612 -3.709 1.00 71.22 H new ATOM 0 HG2 GLU A 3 -2.160 1.576 -1.958 1.00 2.53 H new ATOM 0 HG3 GLU A 3 -0.654 2.170 -1.287 1.00 2.53 H new ATOM 59 N ILE A 4 0.829 2.231 -5.561 1.00 4.33 N ATOM 60 CA ILE A 4 1.587 2.581 -6.756 1.00 24.04 C ATOM 61 C ILE A 4 2.818 1.693 -6.905 1.00 70.04 C ATOM 62 O ILE A 4 3.705 1.972 -7.714 1.00 35.44 O ATOM 63 CB ILE A 4 2.032 4.055 -6.729 1.00 2.23 C ATOM 64 CG1 ILE A 4 0.892 4.946 -6.232 1.00 33.23 C ATOM 65 CG2 ILE A 4 2.491 4.495 -8.111 1.00 3.22 C ATOM 66 CD1 ILE A 4 -0.364 4.842 -7.068 1.00 54.22 C ATOM 0 H ILE A 4 1.375 2.235 -4.699 1.00 4.33 H new ATOM 0 HA ILE A 4 0.924 2.426 -7.607 1.00 24.04 H new ATOM 0 HB ILE A 4 2.871 4.153 -6.040 1.00 2.23 H new ATOM 0 HG12 ILE A 4 0.656 4.680 -5.202 1.00 33.23 H new ATOM 0 HG13 ILE A 4 1.229 5.983 -6.224 1.00 33.23 H new ATOM 0 HG21 ILE A 4 2.802 5.539 -8.076 1.00 3.22 H new ATOM 0 HG22 ILE A 4 3.330 3.877 -8.430 1.00 3.22 H new ATOM 0 HG23 ILE A 4 1.670 4.385 -8.819 1.00 3.22 H new ATOM 0 HD11 ILE A 4 -1.130 5.500 -6.658 1.00 54.22 H new ATOM 0 HD12 ILE A 4 -0.144 5.137 -8.094 1.00 54.22 H new ATOM 0 HD13 ILE A 4 -0.725 3.814 -7.056 1.00 54.22 H new ATOM 78 N THR A 5 2.866 0.620 -6.122 1.00 32.01 N ATOM 79 CA THR A 5 3.987 -0.310 -6.167 1.00 72.22 C ATOM 80 C THR A 5 3.549 -1.674 -6.689 1.00 31.15 C ATOM 81 O THR A 5 4.038 -2.144 -7.716 1.00 60.43 O ATOM 82 CB THR A 5 4.628 -0.486 -4.778 1.00 15.05 C ATOM 83 OG1 THR A 5 5.453 0.643 -4.472 1.00 44.34 O ATOM 84 CG2 THR A 5 5.459 -1.759 -4.722 1.00 41.41 C ATOM 0 H THR A 5 2.141 0.374 -5.449 1.00 32.01 H new ATOM 0 HA THR A 5 4.724 0.117 -6.847 1.00 72.22 H new ATOM 0 HB THR A 5 3.829 -0.561 -4.041 1.00 15.05 H new ATOM 0 HG1 THR A 5 5.855 0.524 -3.586 1.00 44.34 H new ATOM 0 HG21 THR A 5 5.902 -1.861 -3.731 1.00 41.41 H new ATOM 0 HG22 THR A 5 4.821 -2.619 -4.925 1.00 41.41 H new ATOM 0 HG23 THR A 5 6.251 -1.710 -5.470 1.00 41.41 H new ATOM 92 N THR A 6 2.623 -2.306 -5.974 1.00 60.30 N ATOM 93 CA THR A 6 2.119 -3.617 -6.364 1.00 42.14 C ATOM 94 C THR A 6 0.924 -3.490 -7.302 1.00 43.44 C ATOM 95 O THR A 6 0.557 -4.445 -7.987 1.00 54.42 O ATOM 96 CB THR A 6 1.706 -4.449 -5.136 1.00 24.04 C ATOM 97 OG1 THR A 6 2.827 -4.620 -4.261 1.00 10.54 O ATOM 98 CG2 THR A 6 1.174 -5.810 -5.558 1.00 24.23 C ATOM 0 H THR A 6 2.207 -1.931 -5.122 1.00 60.30 H new ATOM 0 HA THR A 6 2.932 -4.126 -6.882 1.00 42.14 H new ATOM 0 HB THR A 6 0.914 -3.914 -4.612 1.00 24.04 H new ATOM 0 HG1 THR A 6 2.868 -3.870 -3.632 1.00 10.54 H new ATOM 0 HG21 THR A 6 0.889 -6.379 -4.673 1.00 24.23 H new ATOM 0 HG22 THR A 6 0.303 -5.677 -6.200 1.00 24.23 H new ATOM 0 HG23 THR A 6 1.948 -6.350 -6.103 1.00 24.23 H new ATOM 106 N ILE A 7 0.323 -2.305 -7.329 1.00 72.22 N ATOM 107 CA ILE A 7 -0.830 -2.054 -8.185 1.00 42.43 C ATOM 108 C ILE A 7 -0.455 -2.165 -9.659 1.00 44.11 C ATOM 109 O ILE A 7 -1.276 -2.547 -10.493 1.00 32.30 O ATOM 110 CB ILE A 7 -1.431 -0.660 -7.924 1.00 75.12 C ATOM 111 CG1 ILE A 7 -2.954 -0.752 -7.808 1.00 54.34 C ATOM 112 CG2 ILE A 7 -1.036 0.304 -9.033 1.00 31.21 C ATOM 113 CD1 ILE A 7 -3.636 -1.148 -9.100 1.00 2.24 C ATOM 0 H ILE A 7 0.615 -1.504 -6.769 1.00 72.22 H new ATOM 0 HA ILE A 7 -1.574 -2.813 -7.944 1.00 42.43 H new ATOM 0 HB ILE A 7 -1.035 -0.280 -6.982 1.00 75.12 H new ATOM 0 HG12 ILE A 7 -3.208 -1.477 -7.035 1.00 54.34 H new ATOM 0 HG13 ILE A 7 -3.344 0.212 -7.481 1.00 54.34 H new ATOM 0 HG21 ILE A 7 -1.469 1.285 -8.834 1.00 31.21 H new ATOM 0 HG22 ILE A 7 0.050 0.388 -9.073 1.00 31.21 H new ATOM 0 HG23 ILE A 7 -1.406 -0.069 -9.988 1.00 31.21 H new ATOM 0 HD11 ILE A 7 -4.714 -1.193 -8.943 1.00 2.24 H new ATOM 0 HD12 ILE A 7 -3.412 -0.410 -9.871 1.00 2.24 H new ATOM 0 HD13 ILE A 7 -3.274 -2.126 -9.418 1.00 2.24 H new ATOM 125 N HIS A 8 0.793 -1.830 -9.974 1.00 12.24 N ATOM 126 CA HIS A 8 1.279 -1.894 -11.347 1.00 75.44 C ATOM 127 C HIS A 8 2.307 -3.010 -11.508 1.00 73.12 C ATOM 128 O HIS A 8 2.877 -3.191 -12.583 1.00 22.21 O ATOM 129 CB HIS A 8 1.893 -0.556 -11.757 1.00 2.31 C ATOM 130 CG HIS A 8 1.133 0.146 -12.839 1.00 54.53 C ATOM 131 ND1 HIS A 8 -0.085 0.759 -12.628 1.00 62.42 N ATOM 132 CD2 HIS A 8 1.424 0.333 -14.148 1.00 1.31 C ATOM 133 CE1 HIS A 8 -0.510 1.290 -13.760 1.00 71.04 C ATOM 134 NE2 HIS A 8 0.388 1.046 -14.698 1.00 54.42 N ATOM 0 H HIS A 8 1.486 -1.512 -9.296 1.00 12.24 H new ATOM 0 HA HIS A 8 0.430 -2.109 -11.996 1.00 75.44 H new ATOM 0 HB2 HIS A 8 1.947 0.093 -10.883 1.00 2.31 H new ATOM 0 HB3 HIS A 8 2.916 -0.723 -12.093 1.00 2.31 H new ATOM 0 HD2 HIS A 8 2.307 -0.014 -14.664 1.00 1.31 H new ATOM 0 HE1 HIS A 8 -1.434 1.832 -13.896 1.00 71.04 H new ATOM 0 HE2 HIS A 8 0.322 1.340 -15.673 1.00 54.42 H new ATOM 142 N ASN A 9 2.538 -3.754 -10.432 1.00 23.53 N ATOM 143 CA ASN A 9 3.499 -4.852 -10.453 1.00 51.43 C ATOM 144 C ASN A 9 2.786 -6.200 -10.409 1.00 1.23 C ATOM 145 O ASN A 9 3.220 -7.165 -11.039 1.00 22.23 O ATOM 146 CB ASN A 9 4.466 -4.734 -9.273 1.00 53.13 C ATOM 147 CG ASN A 9 4.823 -6.084 -8.681 1.00 54.24 C ATOM 148 OD1 ASN A 9 5.216 -7.004 -9.399 1.00 33.05 O ATOM 149 ND2 ASN A 9 4.687 -6.208 -7.366 1.00 55.33 N ATOM 0 H ASN A 9 2.073 -3.617 -9.534 1.00 23.53 H new ATOM 0 HA ASN A 9 4.063 -4.790 -11.383 1.00 51.43 H new ATOM 0 HB2 ASN A 9 5.376 -4.232 -9.601 1.00 53.13 H new ATOM 0 HB3 ASN A 9 4.018 -4.109 -8.501 1.00 53.13 H new ATOM 0 HD21 ASN A 9 4.912 -7.093 -6.911 1.00 55.33 H new ATOM 0 HD22 ASN A 9 4.358 -5.418 -6.811 1.00 55.33 H new ATOM 156 N LEU A 10 1.690 -6.258 -9.661 1.00 33.50 N ATOM 157 CA LEU A 10 0.915 -7.488 -9.534 1.00 60.11 C ATOM 158 C LEU A 10 -0.359 -7.417 -10.369 1.00 73.44 C ATOM 159 O LEU A 10 -1.122 -8.382 -10.441 1.00 5.32 O ATOM 160 CB LEU A 10 0.564 -7.744 -8.067 1.00 54.34 C ATOM 161 CG LEU A 10 -0.414 -8.889 -7.801 1.00 53.43 C ATOM 162 CD1 LEU A 10 0.058 -10.163 -8.483 1.00 73.25 C ATOM 163 CD2 LEU A 10 -0.579 -9.112 -6.305 1.00 75.01 C ATOM 0 H LEU A 10 1.318 -5.468 -9.133 1.00 33.50 H new ATOM 0 HA LEU A 10 1.524 -8.312 -9.904 1.00 60.11 H new ATOM 0 HB2 LEU A 10 1.487 -7.947 -7.524 1.00 54.34 H new ATOM 0 HB3 LEU A 10 0.143 -6.829 -7.650 1.00 54.34 H new ATOM 0 HG LEU A 10 -1.384 -8.617 -8.217 1.00 53.43 H new ATOM 0 HD11 LEU A 10 -0.650 -10.967 -8.283 1.00 73.25 H new ATOM 0 HD12 LEU A 10 0.124 -9.997 -9.558 1.00 73.25 H new ATOM 0 HD13 LEU A 10 1.039 -10.440 -8.098 1.00 73.25 H new ATOM 0 HD21 LEU A 10 -1.278 -9.930 -6.134 1.00 75.01 H new ATOM 0 HD22 LEU A 10 0.387 -9.362 -5.866 1.00 75.01 H new ATOM 0 HD23 LEU A 10 -0.964 -8.203 -5.842 1.00 75.01 H new ATOM 175 N PHE A 11 -0.583 -6.270 -11.002 1.00 34.24 N ATOM 176 CA PHE A 11 -1.765 -6.074 -11.834 1.00 1.15 C ATOM 177 C PHE A 11 -1.370 -5.745 -13.270 1.00 42.31 C ATOM 178 O PHE A 11 -2.223 -5.645 -14.152 1.00 63.34 O ATOM 179 CB PHE A 11 -2.636 -4.953 -11.263 1.00 32.13 C ATOM 180 CG PHE A 11 -4.075 -5.345 -11.081 1.00 63.45 C ATOM 181 CD1 PHE A 11 -4.477 -6.057 -9.962 1.00 42.35 C ATOM 182 CD2 PHE A 11 -5.025 -5.002 -12.030 1.00 22.33 C ATOM 183 CE1 PHE A 11 -5.800 -6.420 -9.794 1.00 3.51 C ATOM 184 CE2 PHE A 11 -6.349 -5.362 -11.866 1.00 54.03 C ATOM 185 CZ PHE A 11 -6.737 -6.071 -10.746 1.00 53.32 C ATOM 0 H PHE A 11 0.038 -5.462 -10.955 1.00 34.24 H new ATOM 0 HA PHE A 11 -2.336 -7.003 -11.836 1.00 1.15 H new ATOM 0 HB2 PHE A 11 -2.228 -4.641 -10.301 1.00 32.13 H new ATOM 0 HB3 PHE A 11 -2.584 -4.090 -11.926 1.00 32.13 H new ATOM 0 HD1 PHE A 11 -3.749 -6.331 -9.213 1.00 42.35 H new ATOM 0 HD2 PHE A 11 -4.727 -4.447 -12.907 1.00 22.33 H new ATOM 0 HE1 PHE A 11 -6.101 -6.976 -8.919 1.00 3.51 H new ATOM 0 HE2 PHE A 11 -7.080 -5.089 -12.613 1.00 54.03 H new ATOM 0 HZ PHE A 11 -7.772 -6.352 -10.615 1.00 53.32 H new ATOM 195 N ARG A 12 -0.071 -5.576 -13.497 1.00 31.25 N ATOM 196 CA ARG A 12 0.438 -5.256 -14.825 1.00 33.42 C ATOM 197 C ARG A 12 -0.149 -6.197 -15.873 1.00 32.41 C ATOM 198 O ARG A 12 -0.415 -5.795 -17.006 1.00 3.33 O ATOM 199 CB ARG A 12 1.965 -5.343 -14.844 1.00 31.42 C ATOM 200 CG ARG A 12 2.515 -6.553 -14.106 1.00 3.22 C ATOM 201 CD ARG A 12 3.586 -7.263 -14.920 1.00 55.30 C ATOM 202 NE ARG A 12 4.671 -7.763 -14.080 1.00 54.30 N ATOM 203 CZ ARG A 12 5.808 -8.251 -14.562 1.00 40.22 C ATOM 204 NH1 ARG A 12 6.008 -8.304 -15.872 1.00 2.13 N ATOM 205 NH2 ARG A 12 6.748 -8.687 -13.734 1.00 4.34 N ATOM 0 H ARG A 12 0.648 -5.655 -12.778 1.00 31.25 H new ATOM 0 HA ARG A 12 0.136 -4.237 -15.067 1.00 33.42 H new ATOM 0 HB2 ARG A 12 2.306 -5.373 -15.879 1.00 31.42 H new ATOM 0 HB3 ARG A 12 2.378 -4.438 -14.399 1.00 31.42 H new ATOM 0 HG2 ARG A 12 2.932 -6.238 -13.149 1.00 3.22 H new ATOM 0 HG3 ARG A 12 1.703 -7.247 -13.887 1.00 3.22 H new ATOM 0 HD2 ARG A 12 3.137 -8.094 -15.464 1.00 55.30 H new ATOM 0 HD3 ARG A 12 3.990 -6.577 -15.664 1.00 55.30 H new ATOM 0 HE ARG A 12 4.549 -7.736 -13.068 1.00 54.30 H new ATOM 0 HH11 ARG A 12 5.288 -7.969 -16.512 1.00 2.13 H new ATOM 0 HH12 ARG A 12 6.882 -8.679 -16.240 1.00 2.13 H new ATOM 0 HH21 ARG A 12 6.598 -8.648 -12.726 1.00 4.34 H new ATOM 0 HH22 ARG A 12 7.621 -9.062 -14.105 1.00 4.34 H new ATOM 219 N LYS A 13 -0.349 -7.453 -15.487 1.00 62.25 N ATOM 220 CA LYS A 13 -0.905 -8.453 -16.392 1.00 44.50 C ATOM 221 C LYS A 13 -2.332 -8.091 -16.791 1.00 61.31 C ATOM 222 O LYS A 13 -2.714 -8.222 -17.955 1.00 31.23 O ATOM 223 CB LYS A 13 -0.882 -9.834 -15.735 1.00 22.33 C ATOM 224 CG LYS A 13 0.508 -10.292 -15.328 1.00 45.35 C ATOM 225 CD LYS A 13 0.450 -11.457 -14.355 1.00 71.23 C ATOM 226 CE LYS A 13 1.730 -11.568 -13.541 1.00 70.43 C ATOM 227 NZ LYS A 13 1.647 -12.652 -12.523 1.00 65.23 N ATOM 0 H LYS A 13 -0.134 -7.803 -14.553 1.00 62.25 H new ATOM 0 HA LYS A 13 -0.290 -8.476 -17.291 1.00 44.50 H new ATOM 0 HB2 LYS A 13 -1.523 -9.818 -14.853 1.00 22.33 H new ATOM 0 HB3 LYS A 13 -1.308 -10.562 -16.425 1.00 22.33 H new ATOM 0 HG2 LYS A 13 1.069 -10.586 -16.215 1.00 45.35 H new ATOM 0 HG3 LYS A 13 1.046 -9.462 -14.871 1.00 45.35 H new ATOM 0 HD2 LYS A 13 -0.399 -11.330 -13.684 1.00 71.23 H new ATOM 0 HD3 LYS A 13 0.286 -12.384 -14.905 1.00 71.23 H new ATOM 0 HE2 LYS A 13 2.570 -11.760 -14.209 1.00 70.43 H new ATOM 0 HE3 LYS A 13 1.929 -10.618 -13.045 1.00 70.43 H new ATOM 0 HZ1 LYS A 13 2.538 -12.696 -11.989 1.00 65.23 H new ATOM 0 HZ2 LYS A 13 0.862 -12.456 -11.870 1.00 65.23 H new ATOM 0 HZ3 LYS A 13 1.483 -13.563 -12.998 1.00 65.23 H new ATOM 241 N LEU A 14 -3.115 -7.635 -15.820 1.00 32.20 N ATOM 242 CA LEU A 14 -4.501 -7.253 -16.070 1.00 63.14 C ATOM 243 C LEU A 14 -4.576 -5.885 -16.740 1.00 44.23 C ATOM 244 O LEU A 14 -5.285 -5.704 -17.731 1.00 2.33 O ATOM 245 CB LEU A 14 -5.291 -7.236 -14.761 1.00 25.44 C ATOM 246 CG LEU A 14 -5.467 -8.587 -14.066 1.00 3.03 C ATOM 247 CD1 LEU A 14 -6.365 -8.447 -12.847 1.00 34.02 C ATOM 248 CD2 LEU A 14 -6.034 -9.615 -15.034 1.00 11.13 C ATOM 0 H LEU A 14 -2.814 -7.521 -14.852 1.00 32.20 H new ATOM 0 HA LEU A 14 -4.939 -7.991 -16.742 1.00 63.14 H new ATOM 0 HB2 LEU A 14 -4.794 -6.556 -14.069 1.00 25.44 H new ATOM 0 HB3 LEU A 14 -6.279 -6.822 -14.961 1.00 25.44 H new ATOM 0 HG LEU A 14 -4.489 -8.933 -13.733 1.00 3.03 H new ATOM 0 HD11 LEU A 14 -6.479 -9.418 -12.365 1.00 34.02 H new ATOM 0 HD12 LEU A 14 -5.918 -7.744 -12.144 1.00 34.02 H new ATOM 0 HD13 LEU A 14 -7.343 -8.079 -13.156 1.00 34.02 H new ATOM 0 HD21 LEU A 14 -6.152 -10.570 -14.522 1.00 11.13 H new ATOM 0 HD22 LEU A 14 -7.004 -9.276 -15.398 1.00 11.13 H new ATOM 0 HD23 LEU A 14 -5.353 -9.737 -15.876 1.00 11.13 H new ATOM 260 N THR A 15 -3.837 -4.923 -16.195 1.00 34.14 N ATOM 261 CA THR A 15 -3.819 -3.572 -16.739 1.00 51.53 C ATOM 262 C THR A 15 -3.549 -3.587 -18.239 1.00 42.15 C ATOM 263 O THR A 15 -4.113 -2.790 -18.990 1.00 61.33 O ATOM 264 CB THR A 15 -2.754 -2.701 -16.046 1.00 40.12 C ATOM 265 OG1 THR A 15 -1.444 -3.124 -16.439 1.00 23.51 O ATOM 266 CG2 THR A 15 -2.887 -2.785 -14.533 1.00 54.22 C ATOM 0 H THR A 15 -3.243 -5.056 -15.377 1.00 34.14 H new ATOM 0 HA THR A 15 -4.804 -3.144 -16.554 1.00 51.53 H new ATOM 0 HB THR A 15 -2.908 -1.666 -16.351 1.00 40.12 H new ATOM 0 HG1 THR A 15 -1.425 -4.101 -16.517 1.00 23.51 H new ATOM 0 HG21 THR A 15 -2.125 -2.162 -14.066 1.00 54.22 H new ATOM 0 HG22 THR A 15 -3.875 -2.435 -14.235 1.00 54.22 H new ATOM 0 HG23 THR A 15 -2.757 -3.819 -14.213 1.00 54.22 H new ATOM 274 N HIS A 16 -2.683 -4.499 -18.671 1.00 11.21 N ATOM 275 CA HIS A 16 -2.339 -4.619 -20.083 1.00 52.53 C ATOM 276 C HIS A 16 -3.330 -5.523 -20.809 1.00 32.51 C ATOM 277 O HIS A 16 -3.537 -5.392 -22.015 1.00 52.04 O ATOM 278 CB HIS A 16 -0.921 -5.167 -20.240 1.00 24.13 C ATOM 279 CG HIS A 16 -0.188 -4.605 -21.419 1.00 4.04 C ATOM 280 ND1 HIS A 16 0.055 -5.327 -22.568 1.00 25.11 N ATOM 281 CD2 HIS A 16 0.355 -3.382 -21.623 1.00 1.13 C ATOM 282 CE1 HIS A 16 0.718 -4.573 -23.427 1.00 74.12 C ATOM 283 NE2 HIS A 16 0.912 -3.388 -22.878 1.00 54.41 N ATOM 0 H HIS A 16 -2.207 -5.165 -18.063 1.00 11.21 H new ATOM 0 HA HIS A 16 -2.387 -3.625 -20.528 1.00 52.53 H new ATOM 0 HB2 HIS A 16 -0.355 -4.951 -19.334 1.00 24.13 H new ATOM 0 HB3 HIS A 16 -0.968 -6.252 -20.335 1.00 24.13 H new ATOM 0 HD2 HIS A 16 0.351 -2.555 -20.928 1.00 1.13 H new ATOM 0 HE1 HIS A 16 1.046 -4.875 -24.411 1.00 74.12 H new ATOM 0 HE2 HIS A 16 1.397 -2.604 -23.315 1.00 54.41 H new ATOM 291 N ARG A 17 -3.939 -6.442 -20.066 1.00 51.00 N ATOM 292 CA ARG A 17 -4.907 -7.370 -20.639 1.00 45.23 C ATOM 293 C ARG A 17 -6.334 -6.919 -20.343 1.00 41.21 C ATOM 294 O ARG A 17 -6.935 -6.175 -21.119 1.00 40.31 O ATOM 295 CB ARG A 17 -4.681 -8.779 -20.089 1.00 72.41 C ATOM 296 CG ARG A 17 -3.399 -9.429 -20.584 1.00 50.50 C ATOM 297 CD ARG A 17 -3.092 -10.708 -19.822 1.00 32.03 C ATOM 298 NE ARG A 17 -3.374 -11.900 -20.617 1.00 43.02 N ATOM 299 CZ ARG A 17 -2.559 -12.366 -21.557 1.00 5.12 C ATOM 300 NH1 ARG A 17 -1.417 -11.744 -21.817 1.00 0.32 N ATOM 301 NH2 ARG A 17 -2.884 -13.457 -22.238 1.00 55.23 N ATOM 0 H ARG A 17 -3.779 -6.564 -19.066 1.00 51.00 H new ATOM 0 HA ARG A 17 -4.766 -7.382 -21.720 1.00 45.23 H new ATOM 0 HB2 ARG A 17 -4.659 -8.735 -19.000 1.00 72.41 H new ATOM 0 HB3 ARG A 17 -5.527 -9.408 -20.366 1.00 72.41 H new ATOM 0 HG2 ARG A 17 -3.489 -9.651 -21.647 1.00 50.50 H new ATOM 0 HG3 ARG A 17 -2.570 -8.730 -20.473 1.00 50.50 H new ATOM 0 HD2 ARG A 17 -2.043 -10.710 -19.525 1.00 32.03 H new ATOM 0 HD3 ARG A 17 -3.683 -10.735 -18.906 1.00 32.03 H new ATOM 0 HE ARG A 17 -4.244 -12.402 -20.441 1.00 43.02 H new ATOM 0 HH11 ARG A 17 -1.162 -10.906 -21.295 1.00 0.32 H new ATOM 0 HH12 ARG A 17 -0.793 -12.104 -22.539 1.00 0.32 H new ATOM 0 HH21 ARG A 17 -3.761 -13.939 -22.040 1.00 55.23 H new ATOM 0 HH22 ARG A 17 -2.257 -13.814 -22.959 1.00 55.23 H new ATOM 315 N LEU A 18 -6.871 -7.374 -19.217 1.00 22.34 N ATOM 316 CA LEU A 18 -8.228 -7.018 -18.817 1.00 71.44 C ATOM 317 C LEU A 18 -8.237 -6.365 -17.439 1.00 63.21 C ATOM 318 O LEU A 18 -8.617 -6.988 -16.448 1.00 23.44 O ATOM 319 CB LEU A 18 -9.121 -8.260 -18.812 1.00 32.25 C ATOM 320 CG LEU A 18 -8.623 -9.442 -17.979 1.00 4.44 C ATOM 321 CD1 LEU A 18 -9.792 -10.183 -17.349 1.00 52.45 C ATOM 322 CD2 LEU A 18 -7.790 -10.384 -18.835 1.00 72.51 C ATOM 0 H LEU A 18 -6.387 -7.991 -18.564 1.00 22.34 H new ATOM 0 HA LEU A 18 -8.617 -6.301 -19.540 1.00 71.44 H new ATOM 0 HB2 LEU A 18 -10.107 -7.973 -18.446 1.00 32.25 H new ATOM 0 HB3 LEU A 18 -9.249 -8.595 -19.841 1.00 32.25 H new ATOM 0 HG LEU A 18 -7.992 -9.057 -17.178 1.00 4.44 H new ATOM 0 HD11 LEU A 18 -9.417 -11.020 -16.760 1.00 52.45 H new ATOM 0 HD12 LEU A 18 -10.347 -9.504 -16.702 1.00 52.45 H new ATOM 0 HD13 LEU A 18 -10.451 -10.557 -18.133 1.00 52.45 H new ATOM 0 HD21 LEU A 18 -7.444 -11.219 -18.226 1.00 72.51 H new ATOM 0 HD22 LEU A 18 -8.398 -10.762 -19.657 1.00 72.51 H new ATOM 0 HD23 LEU A 18 -6.930 -9.847 -19.236 1.00 72.51 H new ATOM 334 N PHE A 19 -7.817 -5.105 -17.384 1.00 73.43 N ATOM 335 CA PHE A 19 -7.778 -4.367 -16.128 1.00 3.34 C ATOM 336 C PHE A 19 -9.108 -4.478 -15.389 1.00 75.03 C ATOM 337 O PHE A 19 -9.149 -4.492 -14.159 1.00 25.11 O ATOM 338 CB PHE A 19 -7.447 -2.895 -16.387 1.00 23.54 C ATOM 339 CG PHE A 19 -7.000 -2.156 -15.158 1.00 23.42 C ATOM 340 CD1 PHE A 19 -6.068 -2.715 -14.298 1.00 31.03 C ATOM 341 CD2 PHE A 19 -7.512 -0.903 -14.863 1.00 23.15 C ATOM 342 CE1 PHE A 19 -5.654 -2.037 -13.166 1.00 73.43 C ATOM 343 CE2 PHE A 19 -7.101 -0.221 -13.733 1.00 14.31 C ATOM 344 CZ PHE A 19 -6.173 -0.789 -12.883 1.00 45.01 C ATOM 0 H PHE A 19 -7.499 -4.574 -18.195 1.00 73.43 H new ATOM 0 HA PHE A 19 -6.999 -4.804 -15.504 1.00 3.34 H new ATOM 0 HB2 PHE A 19 -6.664 -2.834 -17.143 1.00 23.54 H new ATOM 0 HB3 PHE A 19 -8.326 -2.400 -16.799 1.00 23.54 H new ATOM 0 HD1 PHE A 19 -5.660 -3.691 -14.514 1.00 31.03 H new ATOM 0 HD2 PHE A 19 -8.240 -0.454 -15.523 1.00 23.15 H new ATOM 0 HE1 PHE A 19 -4.926 -2.483 -12.504 1.00 73.43 H new ATOM 0 HE2 PHE A 19 -7.506 0.756 -13.515 1.00 14.31 H new ATOM 0 HZ PHE A 19 -5.854 -0.258 -11.998 1.00 45.01 H new ATOM 354 N ARG A 20 -10.196 -4.556 -16.150 1.00 25.22 N ATOM 355 CA ARG A 20 -11.528 -4.664 -15.569 1.00 33.32 C ATOM 356 C ARG A 20 -11.588 -5.803 -14.554 1.00 55.45 C ATOM 357 O ARG A 20 -12.291 -5.713 -13.547 1.00 64.22 O ATOM 358 CB ARG A 20 -12.570 -4.889 -16.667 1.00 23.55 C ATOM 359 CG ARG A 20 -12.878 -3.642 -17.478 1.00 73.14 C ATOM 360 CD ARG A 20 -12.844 -3.927 -18.972 1.00 15.12 C ATOM 361 NE ARG A 20 -12.971 -2.707 -19.765 1.00 35.13 N ATOM 362 CZ ARG A 20 -14.124 -2.076 -19.964 1.00 24.54 C ATOM 363 NH1 ARG A 20 -15.242 -2.548 -19.430 1.00 20.01 N ATOM 364 NH2 ARG A 20 -14.158 -0.971 -20.697 1.00 74.43 N ATOM 0 H ARG A 20 -10.180 -4.546 -17.170 1.00 25.22 H new ATOM 0 HA ARG A 20 -11.749 -3.729 -15.054 1.00 33.32 H new ATOM 0 HB2 ARG A 20 -12.215 -5.671 -17.339 1.00 23.55 H new ATOM 0 HB3 ARG A 20 -13.491 -5.254 -16.213 1.00 23.55 H new ATOM 0 HG2 ARG A 20 -13.861 -3.260 -17.201 1.00 73.14 H new ATOM 0 HG3 ARG A 20 -12.154 -2.863 -17.238 1.00 73.14 H new ATOM 0 HD2 ARG A 20 -11.909 -4.428 -19.224 1.00 15.12 H new ATOM 0 HD3 ARG A 20 -13.652 -4.612 -19.229 1.00 15.12 H new ATOM 0 HE ARG A 20 -12.129 -2.318 -20.189 1.00 35.13 H new ATOM 0 HH11 ARG A 20 -15.219 -3.397 -18.865 1.00 20.01 H new ATOM 0 HH12 ARG A 20 -16.126 -2.062 -19.584 1.00 20.01 H new ATOM 0 HH21 ARG A 20 -13.299 -0.605 -21.108 1.00 74.43 H new ATOM 0 HH22 ARG A 20 -15.043 -0.487 -20.849 1.00 74.43 H new ATOM 378 N ARG A 21 -10.848 -6.872 -14.828 1.00 52.11 N ATOM 379 CA ARG A 21 -10.819 -8.028 -13.941 1.00 22.33 C ATOM 380 C ARG A 21 -9.404 -8.288 -13.432 1.00 44.44 C ATOM 381 O ARG A 21 -9.200 -8.573 -12.252 1.00 72.02 O ATOM 382 CB ARG A 21 -11.347 -9.268 -14.666 1.00 1.45 C ATOM 383 CG ARG A 21 -12.625 -9.827 -14.063 1.00 55.21 C ATOM 384 CD ARG A 21 -13.743 -9.895 -15.092 1.00 62.24 C ATOM 385 NE ARG A 21 -14.621 -11.041 -14.871 1.00 54.42 N ATOM 386 CZ ARG A 21 -15.600 -11.054 -13.973 1.00 50.52 C ATOM 387 NH1 ARG A 21 -15.824 -9.988 -13.217 1.00 12.03 N ATOM 388 NH2 ARG A 21 -16.357 -12.134 -13.831 1.00 12.23 N ATOM 0 H ARG A 21 -10.261 -6.961 -15.657 1.00 52.11 H new ATOM 0 HA ARG A 21 -11.461 -7.814 -13.086 1.00 22.33 H new ATOM 0 HB2 ARG A 21 -11.527 -9.018 -15.711 1.00 1.45 H new ATOM 0 HB3 ARG A 21 -10.579 -10.042 -14.651 1.00 1.45 H new ATOM 0 HG2 ARG A 21 -12.435 -10.823 -13.664 1.00 55.21 H new ATOM 0 HG3 ARG A 21 -12.937 -9.203 -13.226 1.00 55.21 H new ATOM 0 HD2 ARG A 21 -14.329 -8.977 -15.052 1.00 62.24 H new ATOM 0 HD3 ARG A 21 -13.313 -9.955 -16.092 1.00 62.24 H new ATOM 0 HE ARG A 21 -14.475 -11.877 -15.437 1.00 54.42 H new ATOM 0 HH11 ARG A 21 -15.244 -9.156 -13.324 1.00 12.03 H new ATOM 0 HH12 ARG A 21 -16.576 -10.000 -12.528 1.00 12.03 H new ATOM 0 HH21 ARG A 21 -16.188 -12.955 -14.412 1.00 12.23 H new ATOM 0 HH22 ARG A 21 -17.108 -12.143 -13.141 1.00 12.23 H new TER 402 ARG A 21