USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 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+ 167:sc= -0.0457 (180deg=-0.45) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 30:sc= -0.12 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 87:sc= 1.19 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.612 K(o=-0.61,f=-1.7) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0139) USER MOD Single : A 15 THR OG1 : rot -32:sc= -0.0727 USER MOD Single : A 16 HIS : no HD1:sc= -0.0489 X(o=-0.049,f=-0.0018) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.778 0.440 -0.215 1.00 3.00 N ATOM 2 CA LYS A 1 2.505 0.395 -1.478 1.00 52.33 C ATOM 3 C LYS A 1 1.734 -0.408 -2.521 1.00 51.22 C ATOM 4 O LYS A 1 2.323 -0.974 -3.442 1.00 73.41 O ATOM 5 CB LYS A 1 3.892 -0.217 -1.271 1.00 41.31 C ATOM 6 CG LYS A 1 3.881 -1.475 -0.421 1.00 31.13 C ATOM 7 CD LYS A 1 5.192 -2.235 -0.532 1.00 30.01 C ATOM 8 CE LYS A 1 5.072 -3.639 0.040 1.00 65.54 C ATOM 9 NZ LYS A 1 6.167 -3.941 1.003 1.00 31.14 N ATOM 0 H1 LYS A 1 2.406 0.794 0.535 1.00 3.00 H new ATOM 0 H2 LYS A 1 0.959 1.074 -0.308 1.00 3.00 H new ATOM 0 H3 LYS A 1 1.450 -0.516 0.031 1.00 3.00 H new ATOM 0 HA LYS A 1 2.616 1.417 -1.841 1.00 52.33 H new ATOM 0 HB2 LYS A 1 4.326 -0.449 -2.243 1.00 41.31 H new ATOM 0 HB3 LYS A 1 4.540 0.523 -0.801 1.00 41.31 H new ATOM 0 HG2 LYS A 1 3.700 -1.210 0.621 1.00 31.13 H new ATOM 0 HG3 LYS A 1 3.059 -2.119 -0.733 1.00 31.13 H new ATOM 0 HD2 LYS A 1 5.494 -2.292 -1.578 1.00 30.01 H new ATOM 0 HD3 LYS A 1 5.975 -1.691 -0.003 1.00 30.01 H new ATOM 0 HE2 LYS A 1 4.109 -3.747 0.539 1.00 65.54 H new ATOM 0 HE3 LYS A 1 5.092 -4.365 -0.773 1.00 65.54 H new ATOM 0 HZ1 LYS A 1 6.050 -4.907 1.370 1.00 31.14 H new ATOM 0 HZ2 LYS A 1 7.085 -3.863 0.520 1.00 31.14 H new ATOM 0 HZ3 LYS A 1 6.132 -3.264 1.792 1.00 31.14 H new ATOM 23 N TYR A 2 0.415 -0.451 -2.371 1.00 72.11 N ATOM 24 CA TYR A 2 -0.436 -1.186 -3.300 1.00 13.44 C ATOM 25 C TYR A 2 -1.421 -0.249 -3.993 1.00 62.24 C ATOM 26 O TYR A 2 -2.591 -0.584 -4.173 1.00 30.41 O ATOM 27 CB TYR A 2 -1.198 -2.289 -2.563 1.00 5.12 C ATOM 28 CG TYR A 2 -1.465 -3.511 -3.412 1.00 21.11 C ATOM 29 CD1 TYR A 2 -1.748 -3.392 -4.767 1.00 4.31 C ATOM 30 CD2 TYR A 2 -1.434 -4.785 -2.859 1.00 64.50 C ATOM 31 CE1 TYR A 2 -1.993 -4.506 -5.546 1.00 52.41 C ATOM 32 CE2 TYR A 2 -1.677 -5.905 -3.631 1.00 25.20 C ATOM 33 CZ TYR A 2 -1.956 -5.760 -4.974 1.00 33.02 C ATOM 34 OH TYR A 2 -2.199 -6.872 -5.747 1.00 30.21 O ATOM 0 H TYR A 2 -0.088 0.014 -1.615 1.00 72.11 H new ATOM 0 HA TYR A 2 0.203 -1.639 -4.058 1.00 13.44 H new ATOM 0 HB2 TYR A 2 -0.629 -2.586 -1.682 1.00 5.12 H new ATOM 0 HB3 TYR A 2 -2.148 -1.888 -2.209 1.00 5.12 H new ATOM 0 HD1 TYR A 2 -1.777 -2.412 -5.219 1.00 4.31 H new ATOM 0 HD2 TYR A 2 -1.216 -4.902 -1.808 1.00 64.50 H new ATOM 0 HE1 TYR A 2 -2.212 -4.395 -6.598 1.00 52.41 H new ATOM 0 HE2 TYR A 2 -1.649 -6.888 -3.185 1.00 25.20 H new ATOM 0 HH TYR A 2 -1.913 -6.699 -6.668 1.00 30.21 H new ATOM 44 N GLU A 3 -0.936 0.926 -4.382 1.00 12.34 N ATOM 45 CA GLU A 3 -1.773 1.912 -5.056 1.00 31.13 C ATOM 46 C GLU A 3 -1.212 2.251 -6.434 1.00 20.22 C ATOM 47 O GLU A 3 -1.936 2.241 -7.430 1.00 11.33 O ATOM 48 CB GLU A 3 -1.883 3.183 -4.211 1.00 54.13 C ATOM 49 CG GLU A 3 -0.547 3.688 -3.693 1.00 71.33 C ATOM 50 CD GLU A 3 -0.697 4.829 -2.706 1.00 73.12 C ATOM 51 OE1 GLU A 3 -1.813 5.014 -2.178 1.00 14.21 O ATOM 52 OE2 GLU A 3 0.302 5.537 -2.462 1.00 24.40 O ATOM 0 H GLU A 3 0.031 1.218 -4.242 1.00 12.34 H new ATOM 0 HA GLU A 3 -2.766 1.482 -5.183 1.00 31.13 H new ATOM 0 HB2 GLU A 3 -2.351 3.966 -4.807 1.00 54.13 H new ATOM 0 HB3 GLU A 3 -2.542 2.990 -3.364 1.00 54.13 H new ATOM 0 HG2 GLU A 3 -0.013 2.867 -3.215 1.00 71.33 H new ATOM 0 HG3 GLU A 3 0.063 4.018 -4.534 1.00 71.33 H new ATOM 59 N ILE A 4 0.082 2.550 -6.482 1.00 13.10 N ATOM 60 CA ILE A 4 0.740 2.891 -7.737 1.00 1.41 C ATOM 61 C ILE A 4 1.954 2.001 -7.981 1.00 11.23 C ATOM 62 O ILE A 4 2.548 2.023 -9.059 1.00 73.24 O ATOM 63 CB ILE A 4 1.186 4.365 -7.756 1.00 4.33 C ATOM 64 CG1 ILE A 4 1.963 4.702 -6.481 1.00 51.11 C ATOM 65 CG2 ILE A 4 -0.019 5.282 -7.906 1.00 63.31 C ATOM 66 CD1 ILE A 4 3.033 5.751 -6.685 1.00 45.11 C ATOM 0 H ILE A 4 0.695 2.563 -5.667 1.00 13.10 H new ATOM 0 HA ILE A 4 0.010 2.730 -8.530 1.00 1.41 H new ATOM 0 HB ILE A 4 1.844 4.519 -8.612 1.00 4.33 H new ATOM 0 HG12 ILE A 4 1.264 5.051 -5.721 1.00 51.11 H new ATOM 0 HG13 ILE A 4 2.425 3.793 -6.096 1.00 51.11 H new ATOM 0 HG21 ILE A 4 0.313 6.320 -7.918 1.00 63.31 H new ATOM 0 HG22 ILE A 4 -0.535 5.055 -8.839 1.00 63.31 H new ATOM 0 HG23 ILE A 4 -0.700 5.128 -7.069 1.00 63.31 H new ATOM 0 HD11 ILE A 4 3.543 5.940 -5.740 1.00 45.11 H new ATOM 0 HD12 ILE A 4 3.754 5.397 -7.422 1.00 45.11 H new ATOM 0 HD13 ILE A 4 2.575 6.674 -7.041 1.00 45.11 H new ATOM 78 N THR A 5 2.318 1.216 -6.971 1.00 54.13 N ATOM 79 CA THR A 5 3.460 0.317 -7.075 1.00 40.24 C ATOM 80 C THR A 5 3.010 -1.117 -7.332 1.00 0.54 C ATOM 81 O THR A 5 3.098 -1.615 -8.454 1.00 62.41 O ATOM 82 CB THR A 5 4.321 0.353 -5.799 1.00 30.44 C ATOM 83 OG1 THR A 5 4.972 1.623 -5.682 1.00 20.32 O ATOM 84 CG2 THR A 5 5.362 -0.757 -5.817 1.00 12.32 C ATOM 0 H THR A 5 1.838 1.185 -6.072 1.00 54.13 H new ATOM 0 HA THR A 5 4.059 0.663 -7.918 1.00 40.24 H new ATOM 0 HB THR A 5 3.666 0.201 -4.941 1.00 30.44 H new ATOM 0 HG1 THR A 5 5.516 1.638 -4.867 1.00 20.32 H new ATOM 0 HG21 THR A 5 5.958 -0.711 -4.906 1.00 12.32 H new ATOM 0 HG22 THR A 5 4.862 -1.724 -5.876 1.00 12.32 H new ATOM 0 HG23 THR A 5 6.012 -0.632 -6.683 1.00 12.32 H new ATOM 92 N THR A 6 2.526 -1.776 -6.284 1.00 20.33 N ATOM 93 CA THR A 6 2.062 -3.153 -6.395 1.00 63.42 C ATOM 94 C THR A 6 0.840 -3.250 -7.301 1.00 33.34 C ATOM 95 O THR A 6 0.612 -4.276 -7.943 1.00 54.54 O ATOM 96 CB THR A 6 1.713 -3.742 -5.015 1.00 60.13 C ATOM 97 OG1 THR A 6 2.755 -3.446 -4.078 1.00 73.15 O ATOM 98 CG2 THR A 6 1.516 -5.248 -5.103 1.00 41.15 C ATOM 0 H THR A 6 2.445 -1.378 -5.348 1.00 20.33 H new ATOM 0 HA THR A 6 2.880 -3.728 -6.830 1.00 63.42 H new ATOM 0 HB THR A 6 0.781 -3.289 -4.677 1.00 60.13 H new ATOM 0 HG1 THR A 6 2.590 -2.570 -3.671 1.00 73.15 H new ATOM 0 HG21 THR A 6 1.271 -5.641 -4.116 1.00 41.15 H new ATOM 0 HG22 THR A 6 0.703 -5.469 -5.794 1.00 41.15 H new ATOM 0 HG23 THR A 6 2.434 -5.715 -5.461 1.00 41.15 H new ATOM 106 N ILE A 7 0.057 -2.177 -7.347 1.00 63.41 N ATOM 107 CA ILE A 7 -1.141 -2.142 -8.176 1.00 12.01 C ATOM 108 C ILE A 7 -0.786 -2.194 -9.658 1.00 54.30 C ATOM 109 O ILE A 7 -1.566 -2.680 -10.478 1.00 33.03 O ATOM 110 CB ILE A 7 -1.977 -0.877 -7.903 1.00 61.35 C ATOM 111 CG1 ILE A 7 -3.346 -1.257 -7.336 1.00 10.14 C ATOM 112 CG2 ILE A 7 -2.134 -0.061 -9.178 1.00 23.41 C ATOM 113 CD1 ILE A 7 -4.152 -0.070 -6.857 1.00 2.43 C ATOM 0 H ILE A 7 0.231 -1.321 -6.820 1.00 63.41 H new ATOM 0 HA ILE A 7 -1.731 -3.021 -7.916 1.00 12.01 H new ATOM 0 HB ILE A 7 -1.456 -0.267 -7.166 1.00 61.35 H new ATOM 0 HG12 ILE A 7 -3.913 -1.786 -8.102 1.00 10.14 H new ATOM 0 HG13 ILE A 7 -3.207 -1.950 -6.506 1.00 10.14 H new ATOM 0 HG21 ILE A 7 -2.727 0.830 -8.969 1.00 23.41 H new ATOM 0 HG22 ILE A 7 -1.151 0.235 -9.544 1.00 23.41 H new ATOM 0 HG23 ILE A 7 -2.637 -0.662 -9.935 1.00 23.41 H new ATOM 0 HD11 ILE A 7 -5.110 -0.414 -6.468 1.00 2.43 H new ATOM 0 HD12 ILE A 7 -3.605 0.447 -6.069 1.00 2.43 H new ATOM 0 HD13 ILE A 7 -4.322 0.614 -7.689 1.00 2.43 H new ATOM 125 N HIS A 8 0.397 -1.691 -9.996 1.00 12.44 N ATOM 126 CA HIS A 8 0.857 -1.682 -11.380 1.00 0.53 C ATOM 127 C HIS A 8 2.045 -2.621 -11.563 1.00 72.34 C ATOM 128 O HIS A 8 2.608 -2.720 -12.653 1.00 14.11 O ATOM 129 CB HIS A 8 1.244 -0.264 -11.801 1.00 54.35 C ATOM 130 CG HIS A 8 0.359 0.306 -12.868 1.00 5.13 C ATOM 131 ND1 HIS A 8 0.329 -0.178 -14.159 1.00 3.05 N ATOM 132 CD2 HIS A 8 -0.531 1.324 -12.828 1.00 54.45 C ATOM 133 CE1 HIS A 8 -0.541 0.519 -14.868 1.00 5.14 C ATOM 134 NE2 HIS A 8 -1.077 1.437 -14.084 1.00 30.24 N ATOM 0 H HIS A 8 1.054 -1.284 -9.331 1.00 12.44 H new ATOM 0 HA HIS A 8 0.040 -2.031 -12.011 1.00 0.53 H new ATOM 0 HB2 HIS A 8 1.212 0.387 -10.927 1.00 54.35 H new ATOM 0 HB3 HIS A 8 2.274 -0.268 -12.158 1.00 54.35 H new ATOM 0 HD2 HIS A 8 -0.768 1.934 -11.969 1.00 54.45 H new ATOM 0 HE1 HIS A 8 -0.774 0.364 -15.911 1.00 5.14 H new ATOM 0 HE2 HIS A 8 -1.782 2.119 -14.365 1.00 30.24 H new ATOM 142 N ASN A 9 2.421 -3.309 -10.490 1.00 74.10 N ATOM 143 CA ASN A 9 3.542 -4.240 -10.533 1.00 25.01 C ATOM 144 C ASN A 9 3.057 -5.682 -10.427 1.00 72.54 C ATOM 145 O ASN A 9 3.625 -6.587 -11.041 1.00 22.05 O ATOM 146 CB ASN A 9 4.527 -3.937 -9.401 1.00 72.43 C ATOM 147 CG ASN A 9 5.415 -5.123 -9.075 1.00 52.41 C ATOM 148 OD1 ASN A 9 5.851 -5.850 -9.967 1.00 40.25 O ATOM 149 ND2 ASN A 9 5.686 -5.322 -7.791 1.00 23.44 N ATOM 0 H ASN A 9 1.966 -3.239 -9.580 1.00 74.10 H new ATOM 0 HA ASN A 9 4.048 -4.116 -11.490 1.00 25.01 H new ATOM 0 HB2 ASN A 9 5.149 -3.087 -9.682 1.00 72.43 H new ATOM 0 HB3 ASN A 9 3.973 -3.645 -8.509 1.00 72.43 H new ATOM 0 HD21 ASN A 9 6.278 -6.104 -7.510 1.00 23.44 H new ATOM 0 HD22 ASN A 9 5.302 -4.693 -7.085 1.00 23.44 H new ATOM 156 N LEU A 10 2.002 -5.890 -9.647 1.00 22.13 N ATOM 157 CA LEU A 10 1.438 -7.223 -9.461 1.00 5.43 C ATOM 158 C LEU A 10 0.117 -7.364 -10.209 1.00 61.25 C ATOM 159 O LEU A 10 -0.485 -8.438 -10.229 1.00 53.22 O ATOM 160 CB LEU A 10 1.227 -7.505 -7.972 1.00 62.33 C ATOM 161 CG LEU A 10 0.464 -8.787 -7.634 1.00 43.41 C ATOM 162 CD1 LEU A 10 1.107 -9.986 -8.314 1.00 11.31 C ATOM 163 CD2 LEU A 10 0.408 -8.992 -6.127 1.00 64.14 C ATOM 0 H LEU A 10 1.520 -5.153 -9.133 1.00 22.13 H new ATOM 0 HA LEU A 10 2.143 -7.949 -9.866 1.00 5.43 H new ATOM 0 HB2 LEU A 10 2.203 -7.549 -7.489 1.00 62.33 H new ATOM 0 HB3 LEU A 10 0.692 -6.662 -7.535 1.00 62.33 H new ATOM 0 HG LEU A 10 -0.556 -8.689 -8.005 1.00 43.41 H new ATOM 0 HD11 LEU A 10 0.551 -10.889 -8.062 1.00 11.31 H new ATOM 0 HD12 LEU A 10 1.094 -9.842 -9.394 1.00 11.31 H new ATOM 0 HD13 LEU A 10 2.137 -10.088 -7.974 1.00 11.31 H new ATOM 0 HD21 LEU A 10 -0.138 -9.909 -5.905 1.00 64.14 H new ATOM 0 HD22 LEU A 10 1.421 -9.069 -5.732 1.00 64.14 H new ATOM 0 HD23 LEU A 10 -0.099 -8.146 -5.663 1.00 64.14 H new ATOM 175 N PHE A 11 -0.327 -6.274 -10.826 1.00 72.34 N ATOM 176 CA PHE A 11 -1.577 -6.277 -11.578 1.00 62.01 C ATOM 177 C PHE A 11 -1.334 -5.903 -13.037 1.00 73.35 C ATOM 178 O PHE A 11 -2.248 -5.951 -13.861 1.00 42.35 O ATOM 179 CB PHE A 11 -2.577 -5.304 -10.950 1.00 4.10 C ATOM 180 CG PHE A 11 -3.920 -5.918 -10.676 1.00 42.05 C ATOM 181 CD1 PHE A 11 -4.135 -6.662 -9.527 1.00 54.55 C ATOM 182 CD2 PHE A 11 -4.967 -5.752 -11.569 1.00 23.11 C ATOM 183 CE1 PHE A 11 -5.370 -7.228 -9.273 1.00 13.35 C ATOM 184 CE2 PHE A 11 -6.204 -6.315 -11.319 1.00 62.42 C ATOM 185 CZ PHE A 11 -6.406 -7.055 -10.170 1.00 65.13 C ATOM 0 H PHE A 11 0.160 -5.378 -10.820 1.00 72.34 H new ATOM 0 HA PHE A 11 -1.991 -7.285 -11.543 1.00 62.01 H new ATOM 0 HB2 PHE A 11 -2.163 -4.923 -10.016 1.00 4.10 H new ATOM 0 HB3 PHE A 11 -2.706 -4.449 -11.614 1.00 4.10 H new ATOM 0 HD1 PHE A 11 -3.329 -6.801 -8.822 1.00 54.55 H new ATOM 0 HD2 PHE A 11 -4.814 -5.176 -12.470 1.00 23.11 H new ATOM 0 HE1 PHE A 11 -5.525 -7.805 -8.374 1.00 13.35 H new ATOM 0 HE2 PHE A 11 -7.012 -6.177 -12.022 1.00 62.42 H new ATOM 0 HZ PHE A 11 -7.372 -7.497 -9.974 1.00 65.13 H new ATOM 195 N ARG A 12 -0.097 -5.531 -13.349 1.00 71.11 N ATOM 196 CA ARG A 12 0.266 -5.147 -14.708 1.00 31.31 C ATOM 197 C ARG A 12 -0.231 -6.180 -15.716 1.00 0.34 C ATOM 198 O ARG A 12 -0.636 -5.835 -16.826 1.00 42.00 O ATOM 199 CB ARG A 12 1.783 -4.990 -14.828 1.00 71.42 C ATOM 200 CG ARG A 12 2.566 -6.088 -14.127 1.00 62.22 C ATOM 201 CD ARG A 12 4.047 -6.018 -14.464 1.00 44.14 C ATOM 202 NE ARG A 12 4.577 -4.664 -14.326 1.00 54.21 N ATOM 203 CZ ARG A 12 5.769 -4.291 -14.778 1.00 12.11 C ATOM 204 NH1 ARG A 12 6.551 -5.166 -15.394 1.00 62.03 N ATOM 205 NH2 ARG A 12 6.180 -3.040 -14.614 1.00 63.10 N ATOM 0 H ARG A 12 0.671 -5.487 -12.679 1.00 71.11 H new ATOM 0 HA ARG A 12 -0.210 -4.191 -14.928 1.00 31.31 H new ATOM 0 HB2 ARG A 12 2.056 -4.978 -15.883 1.00 71.42 H new ATOM 0 HB3 ARG A 12 2.074 -4.025 -14.412 1.00 71.42 H new ATOM 0 HG2 ARG A 12 2.433 -6.000 -13.049 1.00 62.22 H new ATOM 0 HG3 ARG A 12 2.171 -7.061 -14.419 1.00 62.22 H new ATOM 0 HD2 ARG A 12 4.600 -6.692 -13.810 1.00 44.14 H new ATOM 0 HD3 ARG A 12 4.203 -6.366 -15.485 1.00 44.14 H new ATOM 0 HE ARG A 12 4.000 -3.966 -13.857 1.00 54.21 H new ATOM 0 HH11 ARG A 12 6.238 -6.128 -15.522 1.00 62.03 H new ATOM 0 HH12 ARG A 12 7.466 -4.877 -15.740 1.00 62.03 H new ATOM 0 HH21 ARG A 12 5.580 -2.364 -14.141 1.00 63.10 H new ATOM 0 HH22 ARG A 12 7.095 -2.754 -14.961 1.00 63.10 H new ATOM 219 N LYS A 13 -0.197 -7.448 -15.321 1.00 62.00 N ATOM 220 CA LYS A 13 -0.644 -8.532 -16.188 1.00 2.11 C ATOM 221 C LYS A 13 -2.131 -8.401 -16.500 1.00 32.04 C ATOM 222 O LYS A 13 -2.557 -8.597 -17.639 1.00 22.02 O ATOM 223 CB LYS A 13 -0.367 -9.886 -15.530 1.00 42.34 C ATOM 224 CG LYS A 13 -0.997 -10.035 -14.157 1.00 33.04 C ATOM 225 CD LYS A 13 -0.187 -10.966 -13.270 1.00 15.24 C ATOM 226 CE LYS A 13 -1.077 -11.717 -12.291 1.00 31.10 C ATOM 227 NZ LYS A 13 -0.346 -12.086 -11.047 1.00 63.24 N ATOM 0 H LYS A 13 0.136 -7.751 -14.405 1.00 62.00 H new ATOM 0 HA LYS A 13 -0.088 -8.469 -17.123 1.00 2.11 H new ATOM 0 HB2 LYS A 13 -0.739 -10.679 -16.179 1.00 42.34 H new ATOM 0 HB3 LYS A 13 0.711 -10.025 -15.443 1.00 42.34 H new ATOM 0 HG2 LYS A 13 -1.075 -9.056 -13.683 1.00 33.04 H new ATOM 0 HG3 LYS A 13 -2.011 -10.421 -14.261 1.00 33.04 H new ATOM 0 HD2 LYS A 13 0.357 -11.679 -13.890 1.00 15.24 H new ATOM 0 HD3 LYS A 13 0.557 -10.390 -12.719 1.00 15.24 H new ATOM 0 HE2 LYS A 13 -1.938 -11.100 -12.036 1.00 31.10 H new ATOM 0 HE3 LYS A 13 -1.461 -12.619 -12.768 1.00 31.10 H new ATOM 0 HZ1 LYS A 13 -0.921 -12.750 -10.491 1.00 63.24 H new ATOM 0 HZ2 LYS A 13 0.558 -12.535 -11.296 1.00 63.24 H new ATOM 0 HZ3 LYS A 13 -0.164 -11.230 -10.484 1.00 63.24 H new ATOM 241 N LEU A 14 -2.917 -8.068 -15.482 1.00 11.42 N ATOM 242 CA LEU A 14 -4.358 -7.909 -15.648 1.00 3.23 C ATOM 243 C LEU A 14 -4.686 -6.575 -16.312 1.00 23.25 C ATOM 244 O LEU A 14 -5.466 -6.517 -17.263 1.00 22.43 O ATOM 245 CB LEU A 14 -5.060 -8.003 -14.292 1.00 74.22 C ATOM 246 CG LEU A 14 -5.010 -9.368 -13.604 1.00 14.42 C ATOM 247 CD1 LEU A 14 -5.825 -9.348 -12.320 1.00 10.22 C ATOM 248 CD2 LEU A 14 -5.514 -10.456 -14.540 1.00 61.23 C ATOM 0 H LEU A 14 -2.581 -7.903 -14.533 1.00 11.42 H new ATOM 0 HA LEU A 14 -4.716 -8.712 -16.292 1.00 3.23 H new ATOM 0 HB2 LEU A 14 -4.616 -7.265 -13.624 1.00 74.22 H new ATOM 0 HB3 LEU A 14 -6.105 -7.724 -14.426 1.00 74.22 H new ATOM 0 HG LEU A 14 -3.973 -9.587 -13.349 1.00 14.42 H new ATOM 0 HD11 LEU A 14 -5.778 -10.327 -11.844 1.00 10.22 H new ATOM 0 HD12 LEU A 14 -5.419 -8.596 -11.643 1.00 10.22 H new ATOM 0 HD13 LEU A 14 -6.862 -9.106 -12.551 1.00 10.22 H new ATOM 0 HD21 LEU A 14 -5.471 -11.420 -14.034 1.00 61.23 H new ATOM 0 HD22 LEU A 14 -6.544 -10.242 -14.826 1.00 61.23 H new ATOM 0 HD23 LEU A 14 -4.889 -10.487 -15.432 1.00 61.23 H new ATOM 260 N THR A 15 -4.083 -5.504 -15.805 1.00 51.22 N ATOM 261 CA THR A 15 -4.310 -4.171 -16.349 1.00 42.21 C ATOM 262 C THR A 15 -4.124 -4.155 -17.862 1.00 63.40 C ATOM 263 O THR A 15 -4.840 -3.456 -18.579 1.00 10.53 O ATOM 264 CB THR A 15 -3.360 -3.137 -15.716 1.00 11.41 C ATOM 265 OG1 THR A 15 -2.021 -3.357 -16.173 1.00 10.30 O ATOM 266 CG2 THR A 15 -3.403 -3.221 -14.198 1.00 13.44 C ATOM 0 H THR A 15 -3.434 -5.534 -15.019 1.00 51.22 H new ATOM 0 HA THR A 15 -5.339 -3.903 -16.109 1.00 42.21 H new ATOM 0 HB THR A 15 -3.688 -2.143 -16.019 1.00 11.41 H new ATOM 0 HG1 THR A 15 -1.881 -4.315 -16.328 1.00 10.30 H new ATOM 0 HG21 THR A 15 -2.724 -2.481 -13.773 1.00 13.44 H new ATOM 0 HG22 THR A 15 -4.417 -3.024 -13.851 1.00 13.44 H new ATOM 0 HG23 THR A 15 -3.098 -4.218 -13.880 1.00 13.44 H new ATOM 274 N HIS A 16 -3.158 -4.932 -18.343 1.00 2.12 N ATOM 275 CA HIS A 16 -2.879 -5.008 -19.772 1.00 64.24 C ATOM 276 C HIS A 16 -3.755 -6.063 -20.441 1.00 65.15 C ATOM 277 O HIS A 16 -4.046 -5.976 -21.634 1.00 54.33 O ATOM 278 CB HIS A 16 -1.403 -5.329 -20.009 1.00 24.42 C ATOM 279 CG HIS A 16 -0.827 -4.648 -21.212 1.00 24.41 C ATOM 280 ND1 HIS A 16 -0.218 -5.331 -22.244 1.00 25.04 N ATOM 281 CD2 HIS A 16 -0.771 -3.338 -21.545 1.00 41.34 C ATOM 282 CE1 HIS A 16 0.189 -4.470 -23.159 1.00 4.31 C ATOM 283 NE2 HIS A 16 -0.135 -3.253 -22.759 1.00 63.14 N ATOM 0 H HIS A 16 -2.556 -5.517 -17.764 1.00 2.12 H new ATOM 0 HA HIS A 16 -3.107 -4.038 -20.214 1.00 64.24 H new ATOM 0 HB2 HIS A 16 -0.831 -5.038 -19.128 1.00 24.42 H new ATOM 0 HB3 HIS A 16 -1.288 -6.407 -20.122 1.00 24.42 H new ATOM 0 HD2 HIS A 16 -1.155 -2.513 -20.964 1.00 41.34 H new ATOM 0 HE1 HIS A 16 0.700 -4.718 -24.078 1.00 4.31 H new ATOM 0 HE2 HIS A 16 0.056 -2.391 -23.269 1.00 63.14 H new ATOM 291 N ARG A 17 -4.170 -7.059 -19.666 1.00 24.22 N ATOM 292 CA ARG A 17 -5.010 -8.132 -20.184 1.00 52.21 C ATOM 293 C ARG A 17 -6.467 -7.924 -19.781 1.00 52.31 C ATOM 294 O ARG A 17 -7.238 -7.291 -20.504 1.00 72.11 O ATOM 295 CB ARG A 17 -4.517 -9.487 -19.673 1.00 53.04 C ATOM 296 CG ARG A 17 -3.181 -9.910 -20.262 1.00 33.32 C ATOM 297 CD ARG A 17 -2.624 -11.136 -19.554 1.00 53.34 C ATOM 298 NE ARG A 17 -2.970 -12.373 -20.249 1.00 63.02 N ATOM 299 CZ ARG A 17 -2.906 -13.574 -19.686 1.00 65.53 C ATOM 300 NH1 ARG A 17 -2.512 -13.700 -18.427 1.00 4.25 N ATOM 301 NH2 ARG A 17 -3.236 -14.654 -20.384 1.00 14.23 N ATOM 0 H ARG A 17 -3.938 -7.145 -18.676 1.00 24.22 H new ATOM 0 HA ARG A 17 -4.946 -8.117 -21.272 1.00 52.21 H new ATOM 0 HB2 ARG A 17 -4.429 -9.446 -18.587 1.00 53.04 H new ATOM 0 HB3 ARG A 17 -5.264 -10.247 -19.904 1.00 53.04 H new ATOM 0 HG2 ARG A 17 -3.302 -10.125 -21.324 1.00 33.32 H new ATOM 0 HG3 ARG A 17 -2.470 -9.088 -20.182 1.00 33.32 H new ATOM 0 HD2 ARG A 17 -1.540 -11.052 -19.482 1.00 53.34 H new ATOM 0 HD3 ARG A 17 -3.009 -11.173 -18.535 1.00 53.34 H new ATOM 0 HE ARG A 17 -3.278 -12.311 -21.220 1.00 63.02 H new ATOM 0 HH11 ARG A 17 -2.257 -12.873 -17.887 1.00 4.25 H new ATOM 0 HH12 ARG A 17 -2.464 -14.624 -17.998 1.00 4.25 H new ATOM 0 HH21 ARG A 17 -3.539 -14.562 -21.354 1.00 14.23 H new ATOM 0 HH22 ARG A 17 -3.187 -15.576 -19.951 1.00 14.23 H new ATOM 315 N LEU A 18 -6.838 -8.460 -18.624 1.00 23.03 N ATOM 316 CA LEU A 18 -8.202 -8.334 -18.124 1.00 55.20 C ATOM 317 C LEU A 18 -8.219 -7.685 -16.744 1.00 12.12 C ATOM 318 O LEU A 18 -8.405 -8.360 -15.731 1.00 2.10 O ATOM 319 CB LEU A 18 -8.873 -9.707 -18.063 1.00 31.35 C ATOM 320 CG LEU A 18 -8.128 -10.783 -17.272 1.00 31.25 C ATOM 321 CD1 LEU A 18 -9.076 -11.500 -16.323 1.00 23.53 C ATOM 322 CD2 LEU A 18 -7.463 -11.775 -18.215 1.00 55.23 C ATOM 0 H LEU A 18 -6.213 -8.987 -18.014 1.00 23.03 H new ATOM 0 HA LEU A 18 -8.757 -7.696 -18.812 1.00 55.20 H new ATOM 0 HB2 LEU A 18 -9.865 -9.586 -17.628 1.00 31.35 H new ATOM 0 HB3 LEU A 18 -9.014 -10.066 -19.082 1.00 31.35 H new ATOM 0 HG LEU A 18 -7.351 -10.299 -16.680 1.00 31.25 H new ATOM 0 HD11 LEU A 18 -8.528 -12.262 -15.769 1.00 23.53 H new ATOM 0 HD12 LEU A 18 -9.505 -10.781 -15.625 1.00 23.53 H new ATOM 0 HD13 LEU A 18 -9.875 -11.971 -16.895 1.00 23.53 H new ATOM 0 HD21 LEU A 18 -6.938 -12.533 -17.634 1.00 55.23 H new ATOM 0 HD22 LEU A 18 -8.222 -12.253 -18.834 1.00 55.23 H new ATOM 0 HD23 LEU A 18 -6.752 -11.250 -18.853 1.00 55.23 H new ATOM 334 N PHE A 19 -8.026 -6.370 -16.711 1.00 72.43 N ATOM 335 CA PHE A 19 -8.020 -5.629 -15.455 1.00 74.43 C ATOM 336 C PHE A 19 -9.247 -5.972 -14.616 1.00 35.43 C ATOM 337 O PHE A 19 -9.158 -6.117 -13.396 1.00 62.15 O ATOM 338 CB PHE A 19 -7.979 -4.124 -15.727 1.00 23.21 C ATOM 339 CG PHE A 19 -7.588 -3.309 -14.527 1.00 60.23 C ATOM 340 CD1 PHE A 19 -6.518 -3.690 -13.733 1.00 53.23 C ATOM 341 CD2 PHE A 19 -8.291 -2.163 -14.193 1.00 42.35 C ATOM 342 CE1 PHE A 19 -6.156 -2.942 -12.629 1.00 3.12 C ATOM 343 CE2 PHE A 19 -7.933 -1.411 -13.091 1.00 3.43 C ATOM 344 CZ PHE A 19 -6.865 -1.801 -12.307 1.00 23.33 C ATOM 0 H PHE A 19 -7.872 -5.796 -17.540 1.00 72.43 H new ATOM 0 HA PHE A 19 -7.128 -5.915 -14.897 1.00 74.43 H new ATOM 0 HB2 PHE A 19 -7.274 -3.928 -16.535 1.00 23.21 H new ATOM 0 HB3 PHE A 19 -8.960 -3.799 -16.074 1.00 23.21 H new ATOM 0 HD1 PHE A 19 -5.961 -4.582 -13.980 1.00 53.23 H new ATOM 0 HD2 PHE A 19 -9.128 -1.854 -14.801 1.00 42.35 H new ATOM 0 HE1 PHE A 19 -5.320 -3.249 -12.019 1.00 3.12 H new ATOM 0 HE2 PHE A 19 -8.488 -0.518 -12.843 1.00 3.43 H new ATOM 0 HZ PHE A 19 -6.585 -1.215 -11.444 1.00 23.33 H new ATOM 354 N ARG A 20 -10.393 -6.100 -15.278 1.00 21.35 N ATOM 355 CA ARG A 20 -11.639 -6.424 -14.593 1.00 63.20 C ATOM 356 C ARG A 20 -12.225 -7.730 -15.121 1.00 33.21 C ATOM 357 O ARG A 20 -12.821 -8.503 -14.370 1.00 40.20 O ATOM 358 CB ARG A 20 -12.651 -5.291 -14.768 1.00 0.45 C ATOM 359 CG ARG A 20 -12.151 -3.945 -14.266 1.00 74.44 C ATOM 360 CD ARG A 20 -12.047 -2.933 -15.397 1.00 35.53 C ATOM 361 NE ARG A 20 -11.973 -1.563 -14.899 1.00 4.42 N ATOM 362 CZ ARG A 20 -11.649 -0.522 -15.658 1.00 1.30 C ATOM 363 NH1 ARG A 20 -11.372 -0.695 -16.943 1.00 10.30 N ATOM 364 NH2 ARG A 20 -11.602 0.696 -15.132 1.00 33.40 N ATOM 0 H ARG A 20 -10.484 -5.984 -16.287 1.00 21.35 H new ATOM 0 HA ARG A 20 -11.421 -6.546 -13.532 1.00 63.20 H new ATOM 0 HB2 ARG A 20 -12.907 -5.203 -15.824 1.00 0.45 H new ATOM 0 HB3 ARG A 20 -13.568 -5.549 -14.238 1.00 0.45 H new ATOM 0 HG2 ARG A 20 -12.827 -3.567 -13.499 1.00 74.44 H new ATOM 0 HG3 ARG A 20 -11.175 -4.070 -13.797 1.00 74.44 H new ATOM 0 HD2 ARG A 20 -11.163 -3.149 -15.997 1.00 35.53 H new ATOM 0 HD3 ARG A 20 -12.911 -3.034 -16.054 1.00 35.53 H new ATOM 0 HE ARG A 20 -12.181 -1.396 -13.915 1.00 4.42 H new ATOM 0 HH11 ARG A 20 -11.407 -1.629 -17.351 1.00 10.30 H new ATOM 0 HH12 ARG A 20 -11.124 0.106 -17.523 1.00 10.30 H new ATOM 0 HH21 ARG A 20 -11.815 0.833 -14.144 1.00 33.40 H new ATOM 0 HH22 ARG A 20 -11.353 1.494 -15.716 1.00 33.40 H new ATOM 378 N ARG A 21 -12.053 -7.969 -16.417 1.00 21.22 N ATOM 379 CA ARG A 21 -12.567 -9.180 -17.045 1.00 64.23 C ATOM 380 C ARG A 21 -11.982 -10.425 -16.385 1.00 20.40 C ATOM 381 O ARG A 21 -12.476 -11.535 -16.584 1.00 33.34 O ATOM 382 CB ARG A 21 -12.241 -9.182 -18.540 1.00 71.11 C ATOM 383 CG ARG A 21 -13.369 -8.652 -19.410 1.00 12.33 C ATOM 384 CD ARG A 21 -12.883 -7.556 -20.345 1.00 73.05 C ATOM 385 NE ARG A 21 -13.710 -7.454 -21.545 1.00 61.42 N ATOM 386 CZ ARG A 21 -14.894 -6.854 -21.573 1.00 14.22 C ATOM 387 NH1 ARG A 21 -15.388 -6.304 -20.472 1.00 53.31 N ATOM 388 NH2 ARG A 21 -15.587 -6.802 -22.703 1.00 72.13 N ATOM 0 H ARG A 21 -11.562 -7.340 -17.052 1.00 21.22 H new ATOM 0 HA ARG A 21 -13.649 -9.195 -16.915 1.00 64.23 H new ATOM 0 HB2 ARG A 21 -11.349 -8.579 -18.709 1.00 71.11 H new ATOM 0 HB3 ARG A 21 -12.002 -10.199 -18.850 1.00 71.11 H new ATOM 0 HG2 ARG A 21 -13.794 -9.468 -19.994 1.00 12.33 H new ATOM 0 HG3 ARG A 21 -14.167 -8.264 -18.777 1.00 12.33 H new ATOM 0 HD2 ARG A 21 -12.889 -6.602 -19.819 1.00 73.05 H new ATOM 0 HD3 ARG A 21 -11.851 -7.756 -20.632 1.00 73.05 H new ATOM 0 HE ARG A 21 -13.358 -7.867 -22.409 1.00 61.42 H new ATOM 0 HH11 ARG A 21 -14.858 -6.341 -19.601 1.00 53.31 H new ATOM 0 HH12 ARG A 21 -16.298 -5.844 -20.496 1.00 53.31 H new ATOM 0 HH21 ARG A 21 -15.210 -7.223 -23.552 1.00 72.13 H new ATOM 0 HH22 ARG A 21 -16.496 -6.341 -22.723 1.00 72.13 H new TER 402 ARG A 21