USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -4.73! USER MOD Single : A 5 THR OG1 : rot -130:sc= -0.0412 USER MOD Single : A 6 THR OG1 : rot 96:sc= 1.22 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 9 ASN : amide:sc= -1.73 K(o=-1.7,f=-2.5) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -31:sc= 0.294 USER MOD Single : A 16 HIS : no HD1:sc= -0.157 X(o=-0.16,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.385 -0.060 0.156 1.00 3.22 N ATOM 2 CA LYS A 1 1.926 0.196 -1.173 1.00 45.13 C ATOM 3 C LYS A 1 1.375 -0.802 -2.187 1.00 12.34 C ATOM 4 O LYS A 1 2.129 -1.419 -2.938 1.00 65.23 O ATOM 5 CB LYS A 1 3.455 0.121 -1.147 1.00 72.35 C ATOM 6 CG LYS A 1 4.109 1.286 -0.425 1.00 61.25 C ATOM 7 CD LYS A 1 5.544 1.489 -0.881 1.00 42.23 C ATOM 8 CE LYS A 1 5.718 2.819 -1.598 1.00 41.34 C ATOM 9 NZ LYS A 1 7.154 3.176 -1.765 1.00 62.15 N ATOM 0 H1 LYS A 1 1.774 0.631 0.828 1.00 3.22 H new ATOM 0 H2 LYS A 1 0.349 0.026 0.132 1.00 3.22 H new ATOM 0 H3 LYS A 1 1.645 -1.021 0.458 1.00 3.22 H new ATOM 0 HA LYS A 1 1.622 1.198 -1.474 1.00 45.13 H new ATOM 0 HB2 LYS A 1 3.757 -0.809 -0.666 1.00 72.35 H new ATOM 0 HB3 LYS A 1 3.826 0.085 -2.171 1.00 72.35 H new ATOM 0 HG2 LYS A 1 3.536 2.196 -0.606 1.00 61.25 H new ATOM 0 HG3 LYS A 1 4.090 1.106 0.650 1.00 61.25 H new ATOM 0 HD2 LYS A 1 6.210 1.449 -0.019 1.00 42.23 H new ATOM 0 HD3 LYS A 1 5.834 0.675 -1.546 1.00 42.23 H new ATOM 0 HE2 LYS A 1 5.240 2.769 -2.576 1.00 41.34 H new ATOM 0 HE3 LYS A 1 5.212 3.604 -1.036 1.00 41.34 H new ATOM 0 HZ1 LYS A 1 7.230 4.089 -2.258 1.00 62.15 H new ATOM 0 HZ2 LYS A 1 7.605 3.249 -0.831 1.00 62.15 H new ATOM 0 HZ3 LYS A 1 7.632 2.440 -2.323 1.00 62.15 H new ATOM 23 N TYR A 2 0.055 -0.954 -2.202 1.00 43.52 N ATOM 24 CA TYR A 2 -0.597 -1.877 -3.123 1.00 20.12 C ATOM 25 C TYR A 2 -1.585 -1.142 -4.023 1.00 13.10 C ATOM 26 O TYR A 2 -2.628 -1.683 -4.390 1.00 23.01 O ATOM 27 CB TYR A 2 -1.320 -2.979 -2.346 1.00 43.02 C ATOM 28 CG TYR A 2 -1.143 -4.357 -2.944 1.00 0.43 C ATOM 29 CD1 TYR A 2 -1.401 -4.590 -4.289 1.00 53.10 C ATOM 30 CD2 TYR A 2 -0.719 -5.425 -2.163 1.00 41.04 C ATOM 31 CE1 TYR A 2 -1.242 -5.847 -4.839 1.00 61.04 C ATOM 32 CE2 TYR A 2 -0.555 -6.685 -2.706 1.00 14.05 C ATOM 33 CZ TYR A 2 -0.818 -6.891 -4.044 1.00 33.03 C ATOM 34 OH TYR A 2 -0.658 -8.145 -4.587 1.00 71.02 O ATOM 0 H TYR A 2 -0.584 -0.450 -1.587 1.00 43.52 H new ATOM 0 HA TYR A 2 0.172 -2.328 -3.751 1.00 20.12 H new ATOM 0 HB2 TYR A 2 -0.954 -2.988 -1.319 1.00 43.02 H new ATOM 0 HB3 TYR A 2 -2.384 -2.744 -2.304 1.00 43.02 H new ATOM 0 HD1 TYR A 2 -1.731 -3.774 -4.915 1.00 53.10 H new ATOM 0 HD2 TYR A 2 -0.514 -5.268 -1.114 1.00 41.04 H new ATOM 0 HE1 TYR A 2 -1.449 -6.011 -5.886 1.00 61.04 H new ATOM 0 HE2 TYR A 2 -0.223 -7.504 -2.086 1.00 14.05 H new ATOM 0 HH TYR A 2 -0.353 -8.766 -3.893 1.00 71.02 H new ATOM 44 N GLU A 3 -1.248 0.095 -4.375 1.00 31.00 N ATOM 45 CA GLU A 3 -2.106 0.905 -5.232 1.00 44.11 C ATOM 46 C GLU A 3 -1.372 1.312 -6.507 1.00 10.22 C ATOM 47 O GLU A 3 -1.893 1.157 -7.612 1.00 11.04 O ATOM 48 CB GLU A 3 -2.580 2.152 -4.483 1.00 55.25 C ATOM 49 CG GLU A 3 -1.464 2.894 -3.768 1.00 14.25 C ATOM 50 CD GLU A 3 -1.981 4.009 -2.879 1.00 53.33 C ATOM 51 OE1 GLU A 3 -2.783 4.833 -3.366 1.00 53.13 O ATOM 52 OE2 GLU A 3 -1.583 4.057 -1.696 1.00 54.34 O ATOM 0 H GLU A 3 -0.388 0.558 -4.080 1.00 31.00 H new ATOM 0 HA GLU A 3 -2.973 0.304 -5.508 1.00 44.11 H new ATOM 0 HB2 GLU A 3 -3.060 2.829 -5.189 1.00 55.25 H new ATOM 0 HB3 GLU A 3 -3.337 1.862 -3.754 1.00 55.25 H new ATOM 0 HG2 GLU A 3 -0.892 2.189 -3.165 1.00 14.25 H new ATOM 0 HG3 GLU A 3 -0.779 3.311 -4.506 1.00 14.25 H new ATOM 59 N ILE A 4 -0.161 1.834 -6.344 1.00 61.23 N ATOM 60 CA ILE A 4 0.644 2.263 -7.481 1.00 64.31 C ATOM 61 C ILE A 4 2.008 1.579 -7.478 1.00 54.22 C ATOM 62 O ILE A 4 2.796 1.737 -8.411 1.00 4.44 O ATOM 63 CB ILE A 4 0.848 3.789 -7.483 1.00 0.32 C ATOM 64 CG1 ILE A 4 1.301 4.267 -6.102 1.00 23.24 C ATOM 65 CG2 ILE A 4 -0.435 4.494 -7.898 1.00 45.24 C ATOM 66 CD1 ILE A 4 2.258 5.437 -6.151 1.00 2.20 C ATOM 0 H ILE A 4 0.284 1.970 -5.436 1.00 61.23 H new ATOM 0 HA ILE A 4 0.098 1.977 -8.380 1.00 64.31 H new ATOM 0 HB ILE A 4 1.626 4.036 -8.206 1.00 0.32 H new ATOM 0 HG12 ILE A 4 0.425 4.549 -5.519 1.00 23.24 H new ATOM 0 HG13 ILE A 4 1.779 3.439 -5.579 1.00 23.24 H new ATOM 0 HG21 ILE A 4 -0.275 5.572 -7.895 1.00 45.24 H new ATOM 0 HG22 ILE A 4 -0.719 4.172 -8.900 1.00 45.24 H new ATOM 0 HG23 ILE A 4 -1.231 4.243 -7.197 1.00 45.24 H new ATOM 0 HD11 ILE A 4 2.537 5.722 -5.136 1.00 2.20 H new ATOM 0 HD12 ILE A 4 3.152 5.153 -6.706 1.00 2.20 H new ATOM 0 HD13 ILE A 4 1.776 6.281 -6.646 1.00 2.20 H new ATOM 78 N THR A 5 2.279 0.816 -6.424 1.00 11.43 N ATOM 79 CA THR A 5 3.546 0.108 -6.299 1.00 22.51 C ATOM 80 C THR A 5 3.387 -1.368 -6.645 1.00 31.50 C ATOM 81 O THR A 5 3.859 -1.828 -7.686 1.00 14.22 O ATOM 82 CB THR A 5 4.121 0.230 -4.875 1.00 13.20 C ATOM 83 OG1 THR A 5 4.689 1.531 -4.686 1.00 53.03 O ATOM 84 CG2 THR A 5 5.180 -0.832 -4.626 1.00 22.55 C ATOM 0 H THR A 5 1.637 0.673 -5.644 1.00 11.43 H new ATOM 0 HA THR A 5 4.237 0.572 -7.003 1.00 22.51 H new ATOM 0 HB THR A 5 3.307 0.082 -4.165 1.00 13.20 H new ATOM 0 HG1 THR A 5 5.593 1.443 -4.317 1.00 53.03 H new ATOM 0 HG21 THR A 5 5.571 -0.726 -3.614 1.00 22.55 H new ATOM 0 HG22 THR A 5 4.737 -1.821 -4.742 1.00 22.55 H new ATOM 0 HG23 THR A 5 5.992 -0.712 -5.343 1.00 22.55 H new ATOM 92 N THR A 6 2.718 -2.109 -5.766 1.00 44.02 N ATOM 93 CA THR A 6 2.497 -3.534 -5.979 1.00 2.33 C ATOM 94 C THR A 6 1.407 -3.772 -7.017 1.00 71.00 C ATOM 95 O THR A 6 1.377 -4.815 -7.671 1.00 31.12 O ATOM 96 CB THR A 6 2.106 -4.243 -4.668 1.00 64.15 C ATOM 97 OG1 THR A 6 3.009 -3.870 -3.621 1.00 63.54 O ATOM 98 CG2 THR A 6 2.123 -5.754 -4.845 1.00 52.14 C ATOM 0 H THR A 6 2.320 -1.745 -4.900 1.00 44.02 H new ATOM 0 HA THR A 6 3.437 -3.949 -6.342 1.00 2.33 H new ATOM 0 HB THR A 6 1.095 -3.935 -4.401 1.00 64.15 H new ATOM 0 HG1 THR A 6 2.624 -3.132 -3.104 1.00 63.54 H new ATOM 0 HG21 THR A 6 1.844 -6.233 -3.907 1.00 52.14 H new ATOM 0 HG22 THR A 6 1.413 -6.037 -5.622 1.00 52.14 H new ATOM 0 HG23 THR A 6 3.124 -6.075 -5.133 1.00 52.14 H new ATOM 106 N ILE A 7 0.514 -2.799 -7.164 1.00 72.42 N ATOM 107 CA ILE A 7 -0.577 -2.904 -8.125 1.00 52.31 C ATOM 108 C ILE A 7 -0.050 -2.924 -9.556 1.00 3.13 C ATOM 109 O ILE A 7 -0.688 -3.470 -10.457 1.00 25.05 O ATOM 110 CB ILE A 7 -1.574 -1.739 -7.974 1.00 21.42 C ATOM 111 CG1 ILE A 7 -2.857 -2.223 -7.295 1.00 52.21 C ATOM 112 CG2 ILE A 7 -1.884 -1.128 -9.332 1.00 35.20 C ATOM 113 CD1 ILE A 7 -3.685 -3.149 -8.158 1.00 52.00 C ATOM 0 H ILE A 7 0.525 -1.930 -6.630 1.00 72.42 H new ATOM 0 HA ILE A 7 -1.091 -3.842 -7.917 1.00 52.31 H new ATOM 0 HB ILE A 7 -1.121 -0.971 -7.347 1.00 21.42 H new ATOM 0 HG12 ILE A 7 -2.597 -2.737 -6.370 1.00 52.21 H new ATOM 0 HG13 ILE A 7 -3.461 -1.359 -7.020 1.00 52.21 H new ATOM 0 HG21 ILE A 7 -2.590 -0.306 -9.209 1.00 35.20 H new ATOM 0 HG22 ILE A 7 -0.964 -0.752 -9.780 1.00 35.20 H new ATOM 0 HG23 ILE A 7 -2.321 -1.887 -9.981 1.00 35.20 H new ATOM 0 HD11 ILE A 7 -4.579 -3.452 -7.613 1.00 52.00 H new ATOM 0 HD12 ILE A 7 -3.976 -2.631 -9.072 1.00 52.00 H new ATOM 0 HD13 ILE A 7 -3.098 -4.032 -8.412 1.00 52.00 H new ATOM 125 N HIS A 8 1.120 -2.326 -9.758 1.00 24.33 N ATOM 126 CA HIS A 8 1.736 -2.278 -11.079 1.00 50.42 C ATOM 127 C HIS A 8 2.593 -3.516 -11.325 1.00 50.42 C ATOM 128 O HIS A 8 3.231 -3.643 -12.370 1.00 34.24 O ATOM 129 CB HIS A 8 2.588 -1.016 -11.222 1.00 24.32 C ATOM 130 CG HIS A 8 2.066 -0.053 -12.242 1.00 41.44 C ATOM 131 ND1 HIS A 8 2.801 0.359 -13.334 1.00 72.44 N ATOM 132 CD2 HIS A 8 0.873 0.580 -12.333 1.00 41.44 C ATOM 133 CE1 HIS A 8 2.083 1.204 -14.052 1.00 40.20 C ATOM 134 NE2 HIS A 8 0.909 1.356 -13.466 1.00 72.53 N ATOM 0 H HIS A 8 1.660 -1.868 -9.024 1.00 24.33 H new ATOM 0 HA HIS A 8 0.940 -2.256 -11.823 1.00 50.42 H new ATOM 0 HB2 HIS A 8 2.644 -0.514 -10.256 1.00 24.32 H new ATOM 0 HB3 HIS A 8 3.604 -1.303 -11.492 1.00 24.32 H new ATOM 0 HD2 HIS A 8 0.047 0.491 -11.643 1.00 41.44 H new ATOM 0 HE1 HIS A 8 2.402 1.688 -14.963 1.00 40.20 H new ATOM 0 HE2 HIS A 8 0.152 1.953 -13.800 1.00 72.53 H new ATOM 142 N ASN A 9 2.603 -4.425 -10.356 1.00 2.43 N ATOM 143 CA ASN A 9 3.383 -5.652 -10.467 1.00 1.12 C ATOM 144 C ASN A 9 2.481 -6.879 -10.380 1.00 22.45 C ATOM 145 O ASN A 9 2.772 -7.920 -10.971 1.00 32.34 O ATOM 146 CB ASN A 9 4.446 -5.707 -9.367 1.00 51.24 C ATOM 147 CG ASN A 9 5.024 -4.340 -9.053 1.00 73.42 C ATOM 148 OD1 ASN A 9 5.158 -3.493 -9.936 1.00 15.21 O ATOM 149 ND2 ASN A 9 5.370 -4.121 -7.790 1.00 53.20 N ATOM 0 H ASN A 9 2.080 -4.335 -9.485 1.00 2.43 H new ATOM 0 HA ASN A 9 3.876 -5.653 -11.439 1.00 1.12 H new ATOM 0 HB2 ASN A 9 4.008 -6.130 -8.463 1.00 51.24 H new ATOM 0 HB3 ASN A 9 5.249 -6.376 -9.675 1.00 51.24 H new ATOM 0 HD21 ASN A 9 5.765 -3.221 -7.518 1.00 53.20 H new ATOM 0 HD22 ASN A 9 5.241 -4.853 -7.092 1.00 53.20 H new ATOM 156 N LEU A 10 1.386 -6.750 -9.639 1.00 72.22 N ATOM 157 CA LEU A 10 0.440 -7.848 -9.475 1.00 32.44 C ATOM 158 C LEU A 10 -0.799 -7.634 -10.338 1.00 61.25 C ATOM 159 O LEU A 10 -1.647 -8.519 -10.456 1.00 15.44 O ATOM 160 CB LEU A 10 0.034 -7.982 -8.006 1.00 22.33 C ATOM 161 CG LEU A 10 -0.966 -9.093 -7.684 1.00 73.12 C ATOM 162 CD1 LEU A 10 -0.370 -10.078 -6.690 1.00 43.45 C ATOM 163 CD2 LEU A 10 -2.261 -8.504 -7.143 1.00 21.42 C ATOM 0 H LEU A 10 1.131 -5.896 -9.142 1.00 72.22 H new ATOM 0 HA LEU A 10 0.930 -8.767 -9.797 1.00 32.44 H new ATOM 0 HB2 LEU A 10 0.934 -8.149 -7.415 1.00 22.33 H new ATOM 0 HB3 LEU A 10 -0.391 -7.033 -7.679 1.00 22.33 H new ATOM 0 HG LEU A 10 -1.191 -9.631 -8.605 1.00 73.12 H new ATOM 0 HD11 LEU A 10 -1.097 -10.861 -6.473 1.00 43.45 H new ATOM 0 HD12 LEU A 10 0.529 -10.525 -7.115 1.00 43.45 H new ATOM 0 HD13 LEU A 10 -0.115 -9.555 -5.768 1.00 43.45 H new ATOM 0 HD21 LEU A 10 -2.961 -9.309 -6.919 1.00 21.42 H new ATOM 0 HD22 LEU A 10 -2.053 -7.941 -6.233 1.00 21.42 H new ATOM 0 HD23 LEU A 10 -2.698 -7.840 -7.889 1.00 21.42 H new ATOM 175 N PHE A 11 -0.895 -6.455 -10.944 1.00 33.05 N ATOM 176 CA PHE A 11 -2.030 -6.125 -11.798 1.00 43.23 C ATOM 177 C PHE A 11 -1.562 -5.753 -13.203 1.00 35.14 C ATOM 178 O PHE A 11 -2.375 -5.533 -14.101 1.00 32.22 O ATOM 179 CB PHE A 11 -2.832 -4.971 -11.194 1.00 12.04 C ATOM 180 CG PHE A 11 -4.315 -5.213 -11.183 1.00 4.21 C ATOM 181 CD1 PHE A 11 -5.099 -4.837 -12.261 1.00 51.22 C ATOM 182 CD2 PHE A 11 -4.924 -5.816 -10.094 1.00 44.30 C ATOM 183 CE1 PHE A 11 -6.463 -5.058 -12.255 1.00 35.23 C ATOM 184 CE2 PHE A 11 -6.287 -6.040 -10.082 1.00 73.01 C ATOM 185 CZ PHE A 11 -7.058 -5.660 -11.163 1.00 54.31 C ATOM 0 H PHE A 11 -0.201 -5.713 -10.859 1.00 33.05 H new ATOM 0 HA PHE A 11 -2.669 -7.005 -11.867 1.00 43.23 H new ATOM 0 HB2 PHE A 11 -2.492 -4.798 -10.173 1.00 12.04 H new ATOM 0 HB3 PHE A 11 -2.625 -4.061 -11.757 1.00 12.04 H new ATOM 0 HD1 PHE A 11 -4.639 -4.365 -13.117 1.00 51.22 H new ATOM 0 HD2 PHE A 11 -4.326 -6.114 -9.245 1.00 44.30 H new ATOM 0 HE1 PHE A 11 -7.063 -4.761 -13.102 1.00 35.23 H new ATOM 0 HE2 PHE A 11 -6.749 -6.512 -9.228 1.00 73.01 H new ATOM 0 HZ PHE A 11 -8.124 -5.833 -11.155 1.00 54.31 H new ATOM 195 N ARG A 12 -0.248 -5.685 -13.383 1.00 44.54 N ATOM 196 CA ARG A 12 0.329 -5.338 -14.677 1.00 14.20 C ATOM 197 C ARG A 12 -0.273 -6.194 -15.787 1.00 61.43 C ATOM 198 O ARG A 12 -0.517 -5.714 -16.894 1.00 54.31 O ATOM 199 CB ARG A 12 1.848 -5.516 -14.647 1.00 33.22 C ATOM 200 CG ARG A 12 2.297 -6.792 -13.954 1.00 5.14 C ATOM 201 CD ARG A 12 3.301 -7.561 -14.799 1.00 1.15 C ATOM 202 NE ARG A 12 4.377 -6.702 -15.287 1.00 74.35 N ATOM 203 CZ ARG A 12 5.393 -6.297 -14.535 1.00 23.22 C ATOM 204 NH1 ARG A 12 5.473 -6.671 -13.265 1.00 71.12 N ATOM 205 NH2 ARG A 12 6.334 -5.517 -15.052 1.00 14.31 N ATOM 0 H ARG A 12 0.438 -5.865 -12.650 1.00 44.54 H new ATOM 0 HA ARG A 12 0.097 -4.293 -14.882 1.00 14.20 H new ATOM 0 HB2 ARG A 12 2.226 -5.515 -15.669 1.00 33.22 H new ATOM 0 HB3 ARG A 12 2.296 -4.661 -14.141 1.00 33.22 H new ATOM 0 HG2 ARG A 12 2.743 -6.546 -12.990 1.00 5.14 H new ATOM 0 HG3 ARG A 12 1.431 -7.422 -13.753 1.00 5.14 H new ATOM 0 HD2 ARG A 12 3.725 -8.373 -14.209 1.00 1.15 H new ATOM 0 HD3 ARG A 12 2.788 -8.017 -15.646 1.00 1.15 H new ATOM 0 HE ARG A 12 4.346 -6.396 -16.260 1.00 74.35 H new ATOM 0 HH11 ARG A 12 4.753 -7.271 -12.864 1.00 71.12 H new ATOM 0 HH12 ARG A 12 6.255 -6.358 -12.690 1.00 71.12 H new ATOM 0 HH21 ARG A 12 6.277 -5.228 -16.029 1.00 14.31 H new ATOM 0 HH22 ARG A 12 7.114 -5.207 -14.473 1.00 14.31 H new ATOM 219 N LYS A 13 -0.509 -7.466 -15.484 1.00 62.41 N ATOM 220 CA LYS A 13 -1.082 -8.391 -16.455 1.00 32.13 C ATOM 221 C LYS A 13 -2.439 -7.895 -16.943 1.00 52.23 C ATOM 222 O LYS A 13 -2.728 -7.924 -18.140 1.00 51.33 O ATOM 223 CB LYS A 13 -1.229 -9.784 -15.838 1.00 65.11 C ATOM 224 CG LYS A 13 -2.020 -9.795 -14.541 1.00 65.24 C ATOM 225 CD LYS A 13 -1.829 -11.098 -13.783 1.00 74.34 C ATOM 226 CE LYS A 13 -0.506 -11.119 -13.033 1.00 53.05 C ATOM 227 NZ LYS A 13 -0.372 -12.331 -12.178 1.00 53.33 N ATOM 0 H LYS A 13 -0.312 -7.880 -14.573 1.00 62.41 H new ATOM 0 HA LYS A 13 -0.406 -8.447 -17.308 1.00 32.13 H new ATOM 0 HB2 LYS A 13 -1.718 -10.441 -16.557 1.00 65.11 H new ATOM 0 HB3 LYS A 13 -0.237 -10.196 -15.652 1.00 65.11 H new ATOM 0 HG2 LYS A 13 -1.706 -8.960 -13.915 1.00 65.24 H new ATOM 0 HG3 LYS A 13 -3.078 -9.651 -14.758 1.00 65.24 H new ATOM 0 HD2 LYS A 13 -2.650 -11.234 -13.079 1.00 74.34 H new ATOM 0 HD3 LYS A 13 -1.866 -11.935 -14.481 1.00 74.34 H new ATOM 0 HE2 LYS A 13 0.317 -11.086 -13.747 1.00 53.05 H new ATOM 0 HE3 LYS A 13 -0.426 -10.226 -12.413 1.00 53.05 H new ATOM 0 HZ1 LYS A 13 0.543 -12.308 -11.684 1.00 53.33 H new ATOM 0 HZ2 LYS A 13 -1.142 -12.350 -11.480 1.00 53.33 H new ATOM 0 HZ3 LYS A 13 -0.423 -13.183 -12.773 1.00 53.33 H new ATOM 241 N LEU A 14 -3.268 -7.439 -16.011 1.00 1.44 N ATOM 242 CA LEU A 14 -4.595 -6.934 -16.347 1.00 3.14 C ATOM 243 C LEU A 14 -4.509 -5.536 -16.950 1.00 43.32 C ATOM 244 O LEU A 14 -5.137 -5.248 -17.970 1.00 4.53 O ATOM 245 CB LEU A 14 -5.483 -6.911 -15.102 1.00 14.43 C ATOM 246 CG LEU A 14 -5.769 -8.267 -14.455 1.00 51.45 C ATOM 247 CD1 LEU A 14 -5.954 -8.114 -12.954 1.00 2.13 C ATOM 248 CD2 LEU A 14 -6.998 -8.908 -15.083 1.00 62.33 C ATOM 0 H LEU A 14 -3.045 -7.408 -15.016 1.00 1.44 H new ATOM 0 HA LEU A 14 -5.035 -7.602 -17.087 1.00 3.14 H new ATOM 0 HB2 LEU A 14 -5.014 -6.268 -14.358 1.00 14.43 H new ATOM 0 HB3 LEU A 14 -6.434 -6.450 -15.367 1.00 14.43 H new ATOM 0 HG LEU A 14 -4.913 -8.919 -14.630 1.00 51.45 H new ATOM 0 HD11 LEU A 14 -6.157 -9.089 -12.511 1.00 2.13 H new ATOM 0 HD12 LEU A 14 -5.047 -7.698 -12.516 1.00 2.13 H new ATOM 0 HD13 LEU A 14 -6.792 -7.445 -12.757 1.00 2.13 H new ATOM 0 HD21 LEU A 14 -7.187 -9.872 -14.611 1.00 62.33 H new ATOM 0 HD22 LEU A 14 -7.861 -8.258 -14.939 1.00 62.33 H new ATOM 0 HD23 LEU A 14 -6.827 -9.054 -16.150 1.00 62.33 H new ATOM 260 N THR A 15 -3.725 -4.670 -16.315 1.00 50.42 N ATOM 261 CA THR A 15 -3.555 -3.302 -16.790 1.00 35.14 C ATOM 262 C THR A 15 -3.262 -3.271 -18.285 1.00 71.31 C ATOM 263 O THR A 15 -3.707 -2.370 -18.997 1.00 33.40 O ATOM 264 CB THR A 15 -2.417 -2.584 -16.040 1.00 33.42 C ATOM 265 OG1 THR A 15 -1.155 -3.153 -16.405 1.00 60.22 O ATOM 266 CG2 THR A 15 -2.610 -2.690 -14.534 1.00 50.15 C ATOM 0 H THR A 15 -3.198 -4.892 -15.470 1.00 50.42 H new ATOM 0 HA THR A 15 -4.493 -2.782 -16.596 1.00 35.14 H new ATOM 0 HB THR A 15 -2.435 -1.531 -16.320 1.00 33.42 H new ATOM 0 HG1 THR A 15 -1.274 -4.102 -16.620 1.00 60.22 H new ATOM 0 HG21 THR A 15 -1.794 -2.176 -14.026 1.00 50.15 H new ATOM 0 HG22 THR A 15 -3.558 -2.230 -14.255 1.00 50.15 H new ATOM 0 HG23 THR A 15 -2.616 -3.740 -14.241 1.00 50.15 H new ATOM 274 N HIS A 16 -2.511 -4.261 -18.757 1.00 24.23 N ATOM 275 CA HIS A 16 -2.159 -4.348 -20.170 1.00 2.34 C ATOM 276 C HIS A 16 -3.155 -5.222 -20.925 1.00 20.42 C ATOM 277 O HIS A 16 -3.341 -5.067 -22.132 1.00 33.32 O ATOM 278 CB HIS A 16 -0.745 -4.908 -20.332 1.00 14.25 C ATOM 279 CG HIS A 16 -0.066 -4.465 -21.591 1.00 11.43 C ATOM 280 ND1 HIS A 16 1.104 -5.029 -22.053 1.00 42.50 N ATOM 281 CD2 HIS A 16 -0.400 -3.507 -22.487 1.00 12.22 C ATOM 282 CE1 HIS A 16 1.462 -4.436 -23.178 1.00 55.41 C ATOM 283 NE2 HIS A 16 0.565 -3.509 -23.464 1.00 0.54 N ATOM 0 H HIS A 16 -2.134 -5.014 -18.182 1.00 24.23 H new ATOM 0 HA HIS A 16 -2.193 -3.343 -20.590 1.00 2.34 H new ATOM 0 HB2 HIS A 16 -0.142 -4.603 -19.477 1.00 14.25 H new ATOM 0 HB3 HIS A 16 -0.790 -5.997 -20.317 1.00 14.25 H new ATOM 0 HD2 HIS A 16 -1.265 -2.861 -22.442 1.00 12.22 H new ATOM 0 HE1 HIS A 16 2.339 -4.669 -23.764 1.00 55.41 H new ATOM 0 HE2 HIS A 16 0.586 -2.895 -24.278 1.00 0.54 H new ATOM 291 N ARG A 17 -3.792 -6.142 -20.206 1.00 45.44 N ATOM 292 CA ARG A 17 -4.767 -7.042 -20.809 1.00 42.04 C ATOM 293 C ARG A 17 -6.190 -6.559 -20.544 1.00 3.13 C ATOM 294 O ARG A 17 -6.764 -5.817 -21.342 1.00 0.34 O ATOM 295 CB ARG A 17 -4.588 -8.460 -20.265 1.00 33.34 C ATOM 296 CG ARG A 17 -5.574 -9.463 -20.842 1.00 21.11 C ATOM 297 CD ARG A 17 -5.575 -9.431 -22.362 1.00 54.43 C ATOM 298 NE ARG A 17 -5.467 -10.768 -22.938 1.00 62.24 N ATOM 299 CZ ARG A 17 -6.485 -11.617 -23.023 1.00 31.05 C ATOM 300 NH1 ARG A 17 -7.682 -11.269 -22.570 1.00 42.25 N ATOM 301 NH2 ARG A 17 -6.307 -12.817 -23.560 1.00 74.02 N ATOM 0 H ARG A 17 -3.650 -6.283 -19.206 1.00 45.44 H new ATOM 0 HA ARG A 17 -4.600 -7.050 -21.886 1.00 42.04 H new ATOM 0 HB2 ARG A 17 -3.574 -8.797 -20.479 1.00 33.34 H new ATOM 0 HB3 ARG A 17 -4.696 -8.440 -19.181 1.00 33.34 H new ATOM 0 HG2 ARG A 17 -5.318 -10.465 -20.498 1.00 21.11 H new ATOM 0 HG3 ARG A 17 -6.576 -9.245 -20.472 1.00 21.11 H new ATOM 0 HD2 ARG A 17 -6.492 -8.958 -22.714 1.00 54.43 H new ATOM 0 HD3 ARG A 17 -4.745 -8.817 -22.712 1.00 54.43 H new ATOM 0 HE ARG A 17 -4.559 -11.067 -23.295 1.00 62.24 H new ATOM 0 HH11 ARG A 17 -7.822 -10.348 -22.155 1.00 42.25 H new ATOM 0 HH12 ARG A 17 -8.462 -11.923 -22.636 1.00 42.25 H new ATOM 0 HH21 ARG A 17 -5.388 -13.089 -23.908 1.00 74.02 H new ATOM 0 HH22 ARG A 17 -7.090 -13.468 -23.625 1.00 74.02 H new ATOM 315 N LEU A 18 -6.753 -6.985 -19.419 1.00 11.03 N ATOM 316 CA LEU A 18 -8.109 -6.597 -19.047 1.00 53.44 C ATOM 317 C LEU A 18 -8.130 -5.936 -17.672 1.00 64.45 C ATOM 318 O LEU A 18 -8.541 -6.546 -16.685 1.00 74.34 O ATOM 319 CB LEU A 18 -9.030 -7.818 -19.053 1.00 13.01 C ATOM 320 CG LEU A 18 -8.602 -8.986 -18.164 1.00 2.34 C ATOM 321 CD1 LEU A 18 -9.630 -9.229 -17.070 1.00 32.10 C ATOM 322 CD2 LEU A 18 -8.398 -10.243 -18.996 1.00 21.20 C ATOM 0 H LEU A 18 -6.291 -7.599 -18.748 1.00 11.03 H new ATOM 0 HA LEU A 18 -8.468 -5.876 -19.781 1.00 53.44 H new ATOM 0 HB2 LEU A 18 -10.026 -7.499 -18.745 1.00 13.01 H new ATOM 0 HB3 LEU A 18 -9.114 -8.179 -20.078 1.00 13.01 H new ATOM 0 HG LEU A 18 -7.654 -8.730 -17.692 1.00 2.34 H new ATOM 0 HD11 LEU A 18 -9.308 -10.064 -16.447 1.00 32.10 H new ATOM 0 HD12 LEU A 18 -9.726 -8.334 -16.455 1.00 32.10 H new ATOM 0 HD13 LEU A 18 -10.594 -9.464 -17.522 1.00 32.10 H new ATOM 0 HD21 LEU A 18 -8.094 -11.064 -18.347 1.00 21.20 H new ATOM 0 HD22 LEU A 18 -9.331 -10.503 -19.497 1.00 21.20 H new ATOM 0 HD23 LEU A 18 -7.623 -10.064 -19.742 1.00 21.20 H new ATOM 334 N PHE A 19 -7.684 -4.686 -17.616 1.00 12.32 N ATOM 335 CA PHE A 19 -7.652 -3.942 -16.362 1.00 13.40 C ATOM 336 C PHE A 19 -9.040 -3.882 -15.730 1.00 3.43 C ATOM 337 O PHE A 19 -9.176 -3.661 -14.526 1.00 60.21 O ATOM 338 CB PHE A 19 -7.126 -2.525 -16.599 1.00 5.35 C ATOM 339 CG PHE A 19 -6.675 -1.835 -15.342 1.00 72.15 C ATOM 340 CD1 PHE A 19 -5.824 -2.472 -14.454 1.00 34.04 C ATOM 341 CD2 PHE A 19 -7.103 -0.550 -15.050 1.00 73.04 C ATOM 342 CE1 PHE A 19 -5.408 -1.840 -13.297 1.00 22.21 C ATOM 343 CE2 PHE A 19 -6.690 0.087 -13.896 1.00 23.13 C ATOM 344 CZ PHE A 19 -5.842 -0.559 -13.017 1.00 70.33 C ATOM 0 H PHE A 19 -7.340 -4.167 -18.424 1.00 12.32 H new ATOM 0 HA PHE A 19 -6.982 -4.461 -15.677 1.00 13.40 H new ATOM 0 HB2 PHE A 19 -6.292 -2.568 -17.300 1.00 5.35 H new ATOM 0 HB3 PHE A 19 -7.908 -1.930 -17.070 1.00 5.35 H new ATOM 0 HD1 PHE A 19 -5.482 -3.474 -14.668 1.00 34.04 H new ATOM 0 HD2 PHE A 19 -7.767 -0.041 -15.732 1.00 73.04 H new ATOM 0 HE1 PHE A 19 -4.744 -2.347 -12.613 1.00 22.21 H new ATOM 0 HE2 PHE A 19 -7.030 1.089 -13.681 1.00 23.13 H new ATOM 0 HZ PHE A 19 -5.519 -0.064 -12.113 1.00 70.33 H new ATOM 354 N ARG A 20 -10.066 -4.079 -16.550 1.00 54.43 N ATOM 355 CA ARG A 20 -11.443 -4.045 -16.073 1.00 35.33 C ATOM 356 C ARG A 20 -11.612 -4.926 -14.838 1.00 52.10 C ATOM 357 O ARG A 20 -12.363 -4.590 -13.922 1.00 73.41 O ATOM 358 CB ARG A 20 -12.399 -4.505 -17.175 1.00 33.40 C ATOM 359 CG ARG A 20 -12.087 -5.892 -17.712 1.00 64.34 C ATOM 360 CD ARG A 20 -12.752 -6.131 -19.059 1.00 31.13 C ATOM 361 NE ARG A 20 -13.161 -7.523 -19.228 1.00 1.10 N ATOM 362 CZ ARG A 20 -13.733 -7.992 -20.331 1.00 41.14 C ATOM 363 NH1 ARG A 20 -13.962 -7.185 -21.358 1.00 1.42 N ATOM 364 NH2 ARG A 20 -14.076 -9.271 -20.410 1.00 35.13 N ATOM 0 H ARG A 20 -9.970 -4.264 -17.548 1.00 54.43 H new ATOM 0 HA ARG A 20 -11.681 -3.017 -15.801 1.00 35.33 H new ATOM 0 HB2 ARG A 20 -13.418 -4.495 -16.788 1.00 33.40 H new ATOM 0 HB3 ARG A 20 -12.364 -3.790 -17.997 1.00 33.40 H new ATOM 0 HG2 ARG A 20 -11.008 -6.010 -17.812 1.00 64.34 H new ATOM 0 HG3 ARG A 20 -12.426 -6.644 -16.999 1.00 64.34 H new ATOM 0 HD2 ARG A 20 -13.623 -5.483 -19.153 1.00 31.13 H new ATOM 0 HD3 ARG A 20 -12.063 -5.856 -19.857 1.00 31.13 H new ATOM 0 HE ARG A 20 -12.998 -8.170 -18.457 1.00 1.10 H new ATOM 0 HH11 ARG A 20 -13.699 -6.201 -21.302 1.00 1.42 H new ATOM 0 HH12 ARG A 20 -14.401 -7.548 -22.204 1.00 1.42 H new ATOM 0 HH21 ARG A 20 -13.901 -9.896 -19.623 1.00 35.13 H new ATOM 0 HH22 ARG A 20 -14.515 -9.630 -21.258 1.00 35.13 H new ATOM 378 N ARG A 21 -10.909 -6.054 -14.821 1.00 51.53 N ATOM 379 CA ARG A 21 -10.982 -6.983 -13.700 1.00 74.05 C ATOM 380 C ARG A 21 -10.051 -6.549 -12.572 1.00 54.22 C ATOM 381 O ARG A 21 -10.467 -6.440 -11.419 1.00 12.54 O ATOM 382 CB ARG A 21 -10.621 -8.397 -14.159 1.00 21.14 C ATOM 383 CG ARG A 21 -10.599 -9.416 -13.031 1.00 0.23 C ATOM 384 CD ARG A 21 -9.181 -9.689 -12.554 1.00 0.40 C ATOM 385 NE ARG A 21 -9.097 -9.759 -11.098 1.00 11.43 N ATOM 386 CZ ARG A 21 -9.580 -10.768 -10.381 1.00 54.54 C ATOM 387 NH1 ARG A 21 -10.178 -11.786 -10.984 1.00 14.01 N ATOM 388 NH2 ARG A 21 -9.466 -10.759 -9.059 1.00 65.25 N ATOM 0 H ARG A 21 -10.283 -6.346 -15.571 1.00 51.53 H new ATOM 0 HA ARG A 21 -12.005 -6.980 -13.324 1.00 74.05 H new ATOM 0 HB2 ARG A 21 -11.338 -8.719 -14.914 1.00 21.14 H new ATOM 0 HB3 ARG A 21 -9.642 -8.376 -14.637 1.00 21.14 H new ATOM 0 HG2 ARG A 21 -11.200 -9.051 -12.198 1.00 0.23 H new ATOM 0 HG3 ARG A 21 -11.055 -10.346 -13.370 1.00 0.23 H new ATOM 0 HD2 ARG A 21 -8.829 -10.627 -12.983 1.00 0.40 H new ATOM 0 HD3 ARG A 21 -8.519 -8.904 -12.918 1.00 0.40 H new ATOM 0 HE ARG A 21 -8.642 -8.991 -10.604 1.00 11.43 H new ATOM 0 HH11 ARG A 21 -10.268 -11.796 -12.000 1.00 14.01 H new ATOM 0 HH12 ARG A 21 -10.548 -12.560 -10.432 1.00 14.01 H new ATOM 0 HH21 ARG A 21 -9.007 -9.977 -8.592 1.00 65.25 H new ATOM 0 HH22 ARG A 21 -9.837 -11.534 -8.510 1.00 65.25 H new TER 402 ARG A 21