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 ARG N :NH3+ -118:sc= 0.0285 (180deg=-0.475) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0665 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= -1.29 K(o=-1.3,f=-3.3) USER MOD Single : A 9 ASN : amide:sc= 0.073 X(o=0.073,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -61:sc= -0.581! USER MOD Single : A 16 HIS : no HD1:sc= -1.43 X(o=-1.4,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.174 1.262 -1.320 1.00 5.41 N ATOM 2 CA ARG A 1 1.908 -0.128 -1.667 1.00 73.20 C ATOM 3 C ARG A 1 3.182 -0.964 -1.582 1.00 54.20 C ATOM 4 O ARG A 1 4.267 -0.436 -1.339 1.00 12.20 O ATOM 5 CB ARG A 1 1.318 -0.220 -3.075 1.00 74.34 C ATOM 6 CG ARG A 1 2.278 0.221 -4.168 1.00 72.41 C ATOM 7 CD ARG A 1 1.533 0.700 -5.404 1.00 72.32 C ATOM 8 NE ARG A 1 1.086 -0.412 -6.239 1.00 33.20 N ATOM 9 CZ ARG A 1 1.879 -1.063 -7.083 1.00 12.12 C ATOM 10 NH1 ARG A 1 3.153 -0.715 -7.203 1.00 15.21 N ATOM 11 NH2 ARG A 1 1.398 -2.064 -7.808 1.00 62.55 N ATOM 0 H1 ARG A 1 1.624 1.521 -0.476 1.00 5.41 H new ATOM 0 H2 ARG A 1 3.188 1.383 -1.123 1.00 5.41 H new ATOM 0 H3 ARG A 1 1.900 1.876 -2.113 1.00 5.41 H new ATOM 0 HA ARG A 1 1.187 -0.523 -0.951 1.00 73.20 H new ATOM 0 HB2 ARG A 1 1.012 -1.249 -3.265 1.00 74.34 H new ATOM 0 HB3 ARG A 1 0.419 0.394 -3.124 1.00 74.34 H new ATOM 0 HG2 ARG A 1 2.915 1.022 -3.793 1.00 72.41 H new ATOM 0 HG3 ARG A 1 2.933 -0.609 -4.435 1.00 72.41 H new ATOM 0 HD2 ARG A 1 0.671 1.294 -5.100 1.00 72.32 H new ATOM 0 HD3 ARG A 1 2.181 1.354 -5.987 1.00 72.32 H new ATOM 0 HE ARG A 1 0.111 -0.705 -6.170 1.00 33.20 H new ATOM 0 HH11 ARG A 1 3.526 0.054 -6.647 1.00 15.21 H new ATOM 0 HH12 ARG A 1 3.760 -1.216 -7.852 1.00 15.21 H new ATOM 0 HH21 ARG A 1 0.419 -2.334 -7.718 1.00 62.55 H new ATOM 0 HH22 ARG A 1 2.007 -2.563 -8.456 1.00 62.55 H new ATOM 25 N TRP A 2 3.041 -2.269 -1.783 1.00 41.12 N ATOM 26 CA TRP A 2 4.181 -3.178 -1.729 1.00 13.44 C ATOM 27 C TRP A 2 5.077 -3.001 -2.950 1.00 14.04 C ATOM 28 O TRP A 2 4.825 -3.582 -4.005 1.00 32.40 O ATOM 29 CB TRP A 2 3.700 -4.627 -1.639 1.00 12.22 C ATOM 30 CG TRP A 2 4.407 -5.423 -0.584 1.00 41.01 C ATOM 31 CD1 TRP A 2 5.757 -5.522 -0.399 1.00 15.31 C ATOM 32 CD2 TRP A 2 3.801 -6.233 0.429 1.00 73.24 C ATOM 33 NE1 TRP A 2 6.026 -6.345 0.668 1.00 14.41 N ATOM 34 CE2 TRP A 2 4.843 -6.793 1.193 1.00 33.24 C ATOM 35 CE3 TRP A 2 2.479 -6.538 0.765 1.00 22.52 C ATOM 36 CZ2 TRP A 2 4.602 -7.641 2.271 1.00 12.35 C ATOM 37 CZ3 TRP A 2 2.242 -7.380 1.835 1.00 31.12 C ATOM 38 CH2 TRP A 2 3.298 -7.923 2.579 1.00 45.34 C ATOM 0 H TRP A 2 2.149 -2.722 -1.985 1.00 41.12 H new ATOM 0 HA TRP A 2 4.762 -2.940 -0.838 1.00 13.44 H new ATOM 0 HB2 TRP A 2 2.630 -4.635 -1.434 1.00 12.22 H new ATOM 0 HB3 TRP A 2 3.843 -5.110 -2.605 1.00 12.22 H new ATOM 0 HD1 TRP A 2 6.503 -5.026 -1.003 1.00 15.31 H new ATOM 0 HE1 TRP A 2 6.956 -6.584 1.013 1.00 14.41 H new ATOM 0 HE3 TRP A 2 1.658 -6.123 0.199 1.00 22.52 H new ATOM 0 HZ2 TRP A 2 5.415 -8.061 2.844 1.00 12.35 H new ATOM 0 HZ3 TRP A 2 1.224 -7.624 2.103 1.00 31.12 H new ATOM 0 HH2 TRP A 2 3.079 -8.576 3.411 1.00 45.34 H new ATOM 49 N SER A 3 6.123 -2.195 -2.799 1.00 61.40 N ATOM 50 CA SER A 3 7.055 -1.940 -3.892 1.00 15.15 C ATOM 51 C SER A 3 7.986 -3.130 -4.101 1.00 74.21 C ATOM 52 O SER A 3 9.105 -3.155 -3.587 1.00 55.35 O ATOM 53 CB SER A 3 7.875 -0.680 -3.607 1.00 32.35 C ATOM 54 OG SER A 3 8.190 -0.578 -2.229 1.00 23.12 O ATOM 0 H SER A 3 6.347 -1.708 -1.931 1.00 61.40 H new ATOM 0 HA SER A 3 6.476 -1.790 -4.803 1.00 15.15 H new ATOM 0 HB2 SER A 3 8.794 -0.700 -4.193 1.00 32.35 H new ATOM 0 HB3 SER A 3 7.315 0.201 -3.922 1.00 32.35 H new ATOM 0 HG SER A 3 8.716 0.234 -2.073 1.00 23.12 H new ATOM 60 N ILE A 4 7.515 -4.115 -4.859 1.00 21.01 N ATOM 61 CA ILE A 4 8.305 -5.308 -5.138 1.00 0.13 C ATOM 62 C ILE A 4 8.511 -5.493 -6.637 1.00 74.03 C ATOM 63 O ILE A 4 7.661 -6.058 -7.327 1.00 40.22 O ATOM 64 CB ILE A 4 7.639 -6.572 -4.562 1.00 54.44 C ATOM 65 CG1 ILE A 4 6.225 -6.730 -5.125 1.00 74.12 C ATOM 66 CG2 ILE A 4 7.606 -6.508 -3.043 1.00 14.13 C ATOM 67 CD1 ILE A 4 5.225 -7.245 -4.113 1.00 5.32 C ATOM 0 H ILE A 4 6.591 -4.110 -5.291 1.00 21.01 H new ATOM 0 HA ILE A 4 9.272 -5.166 -4.656 1.00 0.13 H new ATOM 0 HB ILE A 4 8.227 -7.441 -4.856 1.00 54.44 H new ATOM 0 HG12 ILE A 4 5.884 -5.766 -5.503 1.00 74.12 H new ATOM 0 HG13 ILE A 4 6.255 -7.413 -5.974 1.00 74.12 H new ATOM 0 HG21 ILE A 4 7.132 -7.408 -2.651 1.00 14.13 H new ATOM 0 HG22 ILE A 4 8.624 -6.437 -2.660 1.00 14.13 H new ATOM 0 HG23 ILE A 4 7.038 -5.633 -2.728 1.00 14.13 H new ATOM 0 HD11 ILE A 4 4.245 -7.332 -4.582 1.00 5.32 H new ATOM 0 HD12 ILE A 4 5.543 -8.223 -3.753 1.00 5.32 H new ATOM 0 HD13 ILE A 4 5.166 -6.551 -3.274 1.00 5.32 H new ATOM 79 N THR A 5 9.646 -5.015 -7.137 1.00 51.20 N ATOM 80 CA THR A 5 9.964 -5.128 -8.555 1.00 5.33 C ATOM 81 C THR A 5 10.531 -6.504 -8.883 1.00 73.40 C ATOM 82 O THR A 5 10.144 -7.127 -9.872 1.00 75.25 O ATOM 83 CB THR A 5 10.977 -4.052 -8.991 1.00 13.45 C ATOM 84 OG1 THR A 5 11.251 -4.175 -10.390 1.00 62.54 O ATOM 85 CG2 THR A 5 12.272 -4.176 -8.202 1.00 14.42 C ATOM 0 H THR A 5 10.361 -4.546 -6.581 1.00 51.20 H new ATOM 0 HA THR A 5 9.032 -4.982 -9.100 1.00 5.33 H new ATOM 0 HB THR A 5 10.541 -3.073 -8.792 1.00 13.45 H new ATOM 0 HG1 THR A 5 11.894 -3.487 -10.659 1.00 62.54 H new ATOM 0 HG21 THR A 5 12.971 -3.406 -8.527 1.00 14.42 H new ATOM 0 HG22 THR A 5 12.064 -4.052 -7.139 1.00 14.42 H new ATOM 0 HG23 THR A 5 12.710 -5.159 -8.373 1.00 14.42 H new ATOM 93 N THR A 6 11.450 -6.976 -8.046 1.00 72.33 N ATOM 94 CA THR A 6 12.070 -8.280 -8.248 1.00 52.31 C ATOM 95 C THR A 6 11.867 -9.179 -7.034 1.00 4.32 C ATOM 96 O THR A 6 11.638 -10.381 -7.171 1.00 52.32 O ATOM 97 CB THR A 6 13.579 -8.147 -8.528 1.00 54.33 C ATOM 98 OG1 THR A 6 13.803 -7.970 -9.931 1.00 54.25 O ATOM 99 CG2 THR A 6 14.330 -9.376 -8.041 1.00 30.43 C ATOM 0 H THR A 6 11.781 -6.475 -7.222 1.00 72.33 H new ATOM 0 HA THR A 6 11.586 -8.730 -9.115 1.00 52.31 H new ATOM 0 HB THR A 6 13.951 -7.276 -7.988 1.00 54.33 H new ATOM 0 HG1 THR A 6 14.764 -7.885 -10.101 1.00 54.25 H new ATOM 0 HG21 THR A 6 15.393 -9.259 -8.250 1.00 30.43 H new ATOM 0 HG22 THR A 6 14.181 -9.491 -6.967 1.00 30.43 H new ATOM 0 HG23 THR A 6 13.954 -10.260 -8.556 1.00 30.43 H new ATOM 107 N ILE A 7 11.953 -8.589 -5.846 1.00 61.11 N ATOM 108 CA ILE A 7 11.777 -9.338 -4.608 1.00 2.42 C ATOM 109 C ILE A 7 10.448 -10.085 -4.601 1.00 62.45 C ATOM 110 O ILE A 7 10.267 -11.045 -3.851 1.00 51.12 O ATOM 111 CB ILE A 7 11.839 -8.413 -3.378 1.00 21.24 C ATOM 112 CG1 ILE A 7 12.540 -9.120 -2.216 1.00 32.43 C ATOM 113 CG2 ILE A 7 10.439 -7.977 -2.972 1.00 42.52 C ATOM 114 CD1 ILE A 7 13.059 -8.173 -1.157 1.00 25.31 C ATOM 0 H ILE A 7 12.143 -7.596 -5.715 1.00 61.11 H new ATOM 0 HA ILE A 7 12.595 -10.057 -4.555 1.00 2.42 H new ATOM 0 HB ILE A 7 12.414 -7.525 -3.639 1.00 21.24 H new ATOM 0 HG12 ILE A 7 11.844 -9.821 -1.755 1.00 32.43 H new ATOM 0 HG13 ILE A 7 13.372 -9.706 -2.607 1.00 32.43 H new ATOM 0 HG21 ILE A 7 10.499 -7.324 -2.101 1.00 42.52 H new ATOM 0 HG22 ILE A 7 9.972 -7.440 -3.797 1.00 42.52 H new ATOM 0 HG23 ILE A 7 9.841 -8.855 -2.726 1.00 42.52 H new ATOM 0 HD11 ILE A 7 13.544 -8.744 -0.365 1.00 25.31 H new ATOM 0 HD12 ILE A 7 13.779 -7.488 -1.603 1.00 25.31 H new ATOM 0 HD13 ILE A 7 12.228 -7.604 -0.739 1.00 25.31 H new ATOM 126 N HIS A 8 9.521 -9.641 -5.444 1.00 42.30 N ATOM 127 CA HIS A 8 8.208 -10.269 -5.538 1.00 24.54 C ATOM 128 C HIS A 8 8.340 -11.782 -5.693 1.00 1.43 C ATOM 129 O HIS A 8 7.434 -12.533 -5.335 1.00 50.13 O ATOM 130 CB HIS A 8 7.425 -9.691 -6.716 1.00 42.52 C ATOM 131 CG HIS A 8 5.944 -9.885 -6.605 1.00 23.23 C ATOM 132 ND1 HIS A 8 5.040 -9.288 -7.458 1.00 64.30 N ATOM 133 CD2 HIS A 8 5.211 -10.617 -5.734 1.00 73.31 C ATOM 134 CE1 HIS A 8 3.815 -9.643 -7.116 1.00 72.40 C ATOM 135 NE2 HIS A 8 3.890 -10.450 -6.073 1.00 25.11 N ATOM 0 H HIS A 8 9.655 -8.848 -6.072 1.00 42.30 H new ATOM 0 HA HIS A 8 7.666 -10.061 -4.615 1.00 24.54 H new ATOM 0 HB2 HIS A 8 7.638 -8.625 -6.795 1.00 42.52 H new ATOM 0 HB3 HIS A 8 7.776 -10.156 -7.638 1.00 42.52 H new ATOM 0 HD1 HIS A 8 5.280 -8.669 -8.232 1.00 64.30 H new ATOM 0 HD2 HIS A 8 5.593 -11.220 -4.924 1.00 73.31 H new ATOM 0 HE1 HIS A 8 2.906 -9.327 -7.606 1.00 72.40 H new ATOM 143 N ASN A 9 9.475 -12.220 -6.229 1.00 35.13 N ATOM 144 CA ASN A 9 9.724 -13.642 -6.432 1.00 70.53 C ATOM 145 C ASN A 9 10.015 -14.339 -5.106 1.00 43.15 C ATOM 146 O ASN A 9 9.444 -15.388 -4.805 1.00 4.00 O ATOM 147 CB ASN A 9 10.896 -13.843 -7.395 1.00 61.30 C ATOM 148 CG ASN A 9 10.524 -13.532 -8.832 1.00 32.41 C ATOM 149 OD1 ASN A 9 9.731 -14.245 -9.447 1.00 72.05 O ATOM 150 ND2 ASN A 9 11.097 -12.464 -9.373 1.00 53.33 N ATOM 0 H ASN A 9 10.236 -11.611 -6.530 1.00 35.13 H new ATOM 0 HA ASN A 9 8.827 -14.084 -6.865 1.00 70.53 H new ATOM 0 HB2 ASN A 9 11.726 -13.205 -7.091 1.00 61.30 H new ATOM 0 HB3 ASN A 9 11.245 -14.873 -7.328 1.00 61.30 H new ATOM 0 HD21 ASN A 9 10.886 -12.205 -10.337 1.00 53.33 H new ATOM 0 HD22 ASN A 9 11.748 -11.902 -8.825 1.00 53.33 H new ATOM 157 N LEU A 10 10.906 -13.749 -4.318 1.00 5.41 N ATOM 158 CA LEU A 10 11.274 -14.311 -3.023 1.00 71.30 C ATOM 159 C LEU A 10 10.116 -14.208 -2.036 1.00 14.20 C ATOM 160 O LEU A 10 10.119 -14.855 -0.989 1.00 31.42 O ATOM 161 CB LEU A 10 12.502 -13.592 -2.463 1.00 23.55 C ATOM 162 CG LEU A 10 12.809 -13.841 -0.985 1.00 45.14 C ATOM 163 CD1 LEU A 10 13.055 -15.320 -0.733 1.00 25.22 C ATOM 164 CD2 LEU A 10 14.010 -13.016 -0.544 1.00 54.21 C ATOM 0 H LEU A 10 11.388 -12.881 -4.553 1.00 5.41 H new ATOM 0 HA LEU A 10 11.512 -15.365 -3.167 1.00 71.30 H new ATOM 0 HB2 LEU A 10 13.371 -13.889 -3.049 1.00 23.55 H new ATOM 0 HB3 LEU A 10 12.370 -12.520 -2.611 1.00 23.55 H new ATOM 0 HG LEU A 10 11.945 -13.532 -0.397 1.00 45.14 H new ATOM 0 HD11 LEU A 10 13.272 -15.478 0.323 1.00 25.22 H new ATOM 0 HD12 LEU A 10 12.168 -15.889 -1.010 1.00 25.22 H new ATOM 0 HD13 LEU A 10 13.902 -15.655 -1.331 1.00 25.22 H new ATOM 0 HD21 LEU A 10 14.214 -13.205 0.510 1.00 54.21 H new ATOM 0 HD22 LEU A 10 14.880 -13.294 -1.138 1.00 54.21 H new ATOM 0 HD23 LEU A 10 13.796 -11.957 -0.688 1.00 54.21 H new ATOM 176 N PHE A 11 9.125 -13.391 -2.378 1.00 12.12 N ATOM 177 CA PHE A 11 7.959 -13.204 -1.522 1.00 52.44 C ATOM 178 C PHE A 11 6.777 -14.027 -2.026 1.00 30.23 C ATOM 179 O PHE A 11 6.038 -14.618 -1.238 1.00 13.51 O ATOM 180 CB PHE A 11 7.575 -11.723 -1.464 1.00 23.52 C ATOM 181 CG PHE A 11 8.322 -10.952 -0.414 1.00 1.23 C ATOM 182 CD1 PHE A 11 9.642 -10.582 -0.615 1.00 2.23 C ATOM 183 CD2 PHE A 11 7.704 -10.596 0.774 1.00 10.01 C ATOM 184 CE1 PHE A 11 10.332 -9.872 0.350 1.00 33.44 C ATOM 185 CE2 PHE A 11 8.388 -9.886 1.743 1.00 64.22 C ATOM 186 CZ PHE A 11 9.704 -9.523 1.530 1.00 72.10 C ATOM 0 H PHE A 11 9.106 -12.848 -3.241 1.00 12.12 H new ATOM 0 HA PHE A 11 8.217 -13.546 -0.520 1.00 52.44 H new ATOM 0 HB2 PHE A 11 7.760 -11.269 -2.438 1.00 23.52 H new ATOM 0 HB3 PHE A 11 6.505 -11.640 -1.272 1.00 23.52 H new ATOM 0 HD1 PHE A 11 10.138 -10.851 -1.536 1.00 2.23 H new ATOM 0 HD2 PHE A 11 6.675 -10.877 0.945 1.00 10.01 H new ATOM 0 HE1 PHE A 11 11.361 -9.590 0.182 1.00 33.44 H new ATOM 0 HE2 PHE A 11 7.895 -9.616 2.665 1.00 64.22 H new ATOM 0 HZ PHE A 11 10.241 -8.967 2.285 1.00 72.10 H new ATOM 196 N ARG A 12 6.606 -14.061 -3.343 1.00 74.22 N ATOM 197 CA ARG A 12 5.513 -14.810 -3.952 1.00 62.34 C ATOM 198 C ARG A 12 5.422 -16.215 -3.363 1.00 12.33 C ATOM 199 O ARG A 12 4.352 -16.824 -3.346 1.00 23.45 O ATOM 200 CB ARG A 12 5.706 -14.893 -5.468 1.00 24.53 C ATOM 201 CG ARG A 12 4.833 -15.942 -6.136 1.00 74.14 C ATOM 202 CD ARG A 12 3.360 -15.720 -5.827 1.00 44.14 C ATOM 203 NE ARG A 12 2.545 -16.877 -6.185 1.00 61.54 N ATOM 204 CZ ARG A 12 2.170 -17.156 -7.429 1.00 13.31 C ATOM 205 NH1 ARG A 12 2.535 -16.364 -8.428 1.00 33.11 N ATOM 206 NH2 ARG A 12 1.428 -18.228 -7.675 1.00 71.00 N ATOM 0 H ARG A 12 7.210 -13.579 -4.009 1.00 74.22 H new ATOM 0 HA ARG A 12 4.582 -14.284 -3.739 1.00 62.34 H new ATOM 0 HB2 ARG A 12 5.490 -13.919 -5.907 1.00 24.53 H new ATOM 0 HB3 ARG A 12 6.752 -15.114 -5.681 1.00 24.53 H new ATOM 0 HG2 ARG A 12 4.988 -15.913 -7.215 1.00 74.14 H new ATOM 0 HG3 ARG A 12 5.131 -16.934 -5.798 1.00 74.14 H new ATOM 0 HD2 ARG A 12 3.241 -15.507 -4.765 1.00 44.14 H new ATOM 0 HD3 ARG A 12 3.004 -14.844 -6.369 1.00 44.14 H new ATOM 0 HE ARG A 12 2.247 -17.506 -5.439 1.00 61.54 H new ATOM 0 HH11 ARG A 12 3.105 -15.539 -8.242 1.00 33.11 H new ATOM 0 HH12 ARG A 12 2.246 -16.580 -9.382 1.00 33.11 H new ATOM 0 HH21 ARG A 12 1.145 -18.839 -6.909 1.00 71.00 H new ATOM 0 HH22 ARG A 12 1.141 -18.441 -8.630 1.00 71.00 H new ATOM 220 N LYS A 13 6.551 -16.723 -2.880 1.00 52.14 N ATOM 221 CA LYS A 13 6.600 -18.055 -2.289 1.00 13.30 C ATOM 222 C LYS A 13 6.746 -17.972 -0.773 1.00 12.31 C ATOM 223 O LYS A 13 6.136 -18.749 -0.037 1.00 3.22 O ATOM 224 CB LYS A 13 7.762 -18.856 -2.881 1.00 13.32 C ATOM 225 CG LYS A 13 7.508 -20.353 -2.926 1.00 10.51 C ATOM 226 CD LYS A 13 8.808 -21.138 -2.956 1.00 4.14 C ATOM 227 CE LYS A 13 8.733 -22.375 -2.073 1.00 40.43 C ATOM 228 NZ LYS A 13 9.774 -23.377 -2.433 1.00 2.32 N ATOM 0 H LYS A 13 7.445 -16.232 -2.886 1.00 52.14 H new ATOM 0 HA LYS A 13 5.663 -18.562 -2.519 1.00 13.30 H new ATOM 0 HB2 LYS A 13 7.961 -18.499 -3.892 1.00 13.32 H new ATOM 0 HB3 LYS A 13 8.660 -18.666 -2.293 1.00 13.32 H new ATOM 0 HG2 LYS A 13 6.923 -20.650 -2.056 1.00 10.51 H new ATOM 0 HG3 LYS A 13 6.915 -20.596 -3.807 1.00 10.51 H new ATOM 0 HD2 LYS A 13 9.032 -21.434 -3.981 1.00 4.14 H new ATOM 0 HD3 LYS A 13 9.627 -20.501 -2.622 1.00 4.14 H new ATOM 0 HE2 LYS A 13 8.854 -22.084 -1.030 1.00 40.43 H new ATOM 0 HE3 LYS A 13 7.746 -22.828 -2.165 1.00 40.43 H new ATOM 0 HZ1 LYS A 13 9.690 -24.205 -1.809 1.00 2.32 H new ATOM 0 HZ2 LYS A 13 9.643 -23.674 -3.421 1.00 2.32 H new ATOM 0 HZ3 LYS A 13 10.717 -22.953 -2.321 1.00 2.32 H new ATOM 242 N LEU A 14 7.556 -17.025 -0.312 1.00 55.22 N ATOM 243 CA LEU A 14 7.780 -16.839 1.117 1.00 23.12 C ATOM 244 C LEU A 14 6.502 -16.387 1.815 1.00 34.33 C ATOM 245 O LEU A 14 6.092 -16.967 2.821 1.00 33.54 O ATOM 246 CB LEU A 14 8.891 -15.814 1.350 1.00 44.22 C ATOM 247 CG LEU A 14 9.112 -15.381 2.800 1.00 43.35 C ATOM 248 CD1 LEU A 14 8.143 -14.272 3.179 1.00 32.21 C ATOM 249 CD2 LEU A 14 8.962 -16.568 3.740 1.00 44.14 C ATOM 0 H LEU A 14 8.068 -16.374 -0.907 1.00 55.22 H new ATOM 0 HA LEU A 14 8.083 -17.797 1.539 1.00 23.12 H new ATOM 0 HB2 LEU A 14 9.825 -16.227 0.969 1.00 44.22 H new ATOM 0 HB3 LEU A 14 8.670 -14.927 0.757 1.00 44.22 H new ATOM 0 HG LEU A 14 10.127 -14.996 2.894 1.00 43.35 H new ATOM 0 HD11 LEU A 14 8.315 -13.977 4.214 1.00 32.21 H new ATOM 0 HD12 LEU A 14 8.299 -13.413 2.526 1.00 32.21 H new ATOM 0 HD13 LEU A 14 7.119 -14.630 3.069 1.00 32.21 H new ATOM 0 HD21 LEU A 14 9.123 -16.241 4.767 1.00 44.14 H new ATOM 0 HD22 LEU A 14 7.959 -16.984 3.644 1.00 44.14 H new ATOM 0 HD23 LEU A 14 9.697 -17.331 3.483 1.00 44.14 H new ATOM 261 N THR A 15 5.873 -15.349 1.274 1.00 51.43 N ATOM 262 CA THR A 15 4.640 -14.819 1.843 1.00 22.43 C ATOM 263 C THR A 15 3.430 -15.231 1.013 1.00 32.01 C ATOM 264 O THR A 15 2.392 -14.569 1.040 1.00 34.33 O ATOM 265 CB THR A 15 4.682 -13.283 1.943 1.00 53.21 C ATOM 266 OG1 THR A 15 3.493 -12.801 2.579 1.00 53.11 O ATOM 267 CG2 THR A 15 4.815 -12.655 0.564 1.00 45.41 C ATOM 0 H THR A 15 6.198 -14.858 0.441 1.00 51.43 H new ATOM 0 HA THR A 15 4.549 -15.238 2.845 1.00 22.43 H new ATOM 0 HB THR A 15 5.551 -13.003 2.538 1.00 53.21 H new ATOM 0 HG1 THR A 15 2.711 -13.057 2.047 1.00 53.11 H new ATOM 0 HG21 THR A 15 4.843 -11.570 0.660 1.00 45.41 H new ATOM 0 HG22 THR A 15 5.735 -13.001 0.094 1.00 45.41 H new ATOM 0 HG23 THR A 15 3.962 -12.943 -0.051 1.00 45.41 H new ATOM 275 N HIS A 16 3.569 -16.328 0.276 1.00 62.23 N ATOM 276 CA HIS A 16 2.485 -16.829 -0.562 1.00 63.01 C ATOM 277 C HIS A 16 1.192 -16.950 0.238 1.00 71.40 C ATOM 278 O HIS A 16 0.097 -16.842 -0.314 1.00 52.11 O ATOM 279 CB HIS A 16 2.859 -18.186 -1.159 1.00 31.34 C ATOM 280 CG HIS A 16 1.973 -18.607 -2.291 1.00 25.21 C ATOM 281 ND1 HIS A 16 1.126 -17.739 -2.947 1.00 4.13 N ATOM 282 CD2 HIS A 16 1.808 -19.812 -2.884 1.00 73.33 C ATOM 283 CE1 HIS A 16 0.477 -18.392 -3.893 1.00 74.23 C ATOM 284 NE2 HIS A 16 0.872 -19.652 -3.877 1.00 22.22 N ATOM 0 H HIS A 16 4.421 -16.887 0.242 1.00 62.23 H new ATOM 0 HA HIS A 16 2.325 -16.117 -1.371 1.00 63.01 H new ATOM 0 HB2 HIS A 16 3.890 -18.147 -1.510 1.00 31.34 H new ATOM 0 HB3 HIS A 16 2.818 -18.942 -0.375 1.00 31.34 H new ATOM 0 HD2 HIS A 16 2.317 -20.729 -2.625 1.00 73.33 H new ATOM 0 HE1 HIS A 16 -0.253 -17.968 -4.566 1.00 74.23 H new ATOM 0 HE2 HIS A 16 0.537 -20.387 -4.500 1.00 22.22 H new ATOM 292 N ARG A 17 1.327 -17.177 1.541 1.00 55.44 N ATOM 293 CA ARG A 17 0.169 -17.315 2.416 1.00 53.32 C ATOM 294 C ARG A 17 -0.643 -16.023 2.451 1.00 33.30 C ATOM 295 O ARG A 17 -1.857 -16.046 2.657 1.00 35.02 O ATOM 296 CB ARG A 17 0.614 -17.689 3.831 1.00 51.42 C ATOM 297 CG ARG A 17 1.516 -16.651 4.480 1.00 75.14 C ATOM 298 CD ARG A 17 2.122 -17.171 5.774 1.00 75.12 C ATOM 299 NE ARG A 17 1.688 -16.394 6.932 1.00 32.41 N ATOM 300 CZ ARG A 17 2.095 -16.636 8.173 1.00 32.12 C ATOM 301 NH1 ARG A 17 2.941 -17.627 8.416 1.00 63.44 N ATOM 302 NH2 ARG A 17 1.655 -15.885 9.175 1.00 64.01 N ATOM 0 H ARG A 17 2.226 -17.269 2.013 1.00 55.44 H new ATOM 0 HA ARG A 17 -0.462 -18.110 2.019 1.00 53.32 H new ATOM 0 HB2 ARG A 17 -0.269 -17.832 4.455 1.00 51.42 H new ATOM 0 HB3 ARG A 17 1.139 -18.644 3.797 1.00 51.42 H new ATOM 0 HG2 ARG A 17 2.313 -16.376 3.789 1.00 75.14 H new ATOM 0 HG3 ARG A 17 0.944 -15.746 4.683 1.00 75.14 H new ATOM 0 HD2 ARG A 17 1.841 -18.215 5.912 1.00 75.12 H new ATOM 0 HD3 ARG A 17 3.209 -17.140 5.703 1.00 75.12 H new ATOM 0 HE ARG A 17 1.037 -15.624 6.779 1.00 32.41 H new ATOM 0 HH11 ARG A 17 3.282 -18.207 7.649 1.00 63.44 H new ATOM 0 HH12 ARG A 17 3.252 -17.810 9.370 1.00 63.44 H new ATOM 0 HH21 ARG A 17 1.004 -15.121 8.992 1.00 64.01 H new ATOM 0 HH22 ARG A 17 1.968 -16.071 10.128 1.00 64.01 H new ATOM 316 N LEU A 18 0.035 -14.899 2.249 1.00 14.21 N ATOM 317 CA LEU A 18 -0.623 -13.597 2.258 1.00 13.31 C ATOM 318 C LEU A 18 -0.817 -13.075 0.838 1.00 4.51 C ATOM 319 O LEU A 18 -1.809 -12.411 0.539 1.00 15.54 O ATOM 320 CB LEU A 18 0.195 -12.595 3.075 1.00 64.41 C ATOM 321 CG LEU A 18 0.031 -11.124 2.693 1.00 61.03 C ATOM 322 CD1 LEU A 18 -1.420 -10.693 2.842 1.00 44.50 C ATOM 323 CD2 LEU A 18 0.940 -10.248 3.542 1.00 2.30 C ATOM 0 H LEU A 18 1.040 -14.863 2.077 1.00 14.21 H new ATOM 0 HA LEU A 18 -1.604 -13.717 2.718 1.00 13.31 H new ATOM 0 HB2 LEU A 18 -0.073 -12.709 4.125 1.00 64.41 H new ATOM 0 HB3 LEU A 18 1.249 -12.858 2.985 1.00 64.41 H new ATOM 0 HG LEU A 18 0.318 -11.005 1.648 1.00 61.03 H new ATOM 0 HD11 LEU A 18 -1.518 -9.643 2.566 1.00 44.50 H new ATOM 0 HD12 LEU A 18 -2.049 -11.300 2.190 1.00 44.50 H new ATOM 0 HD13 LEU A 18 -1.735 -10.827 3.877 1.00 44.50 H new ATOM 0 HD21 LEU A 18 0.810 -9.204 3.256 1.00 2.30 H new ATOM 0 HD22 LEU A 18 0.684 -10.371 4.594 1.00 2.30 H new ATOM 0 HD23 LEU A 18 1.978 -10.541 3.384 1.00 2.30 H new ATOM 335 N PHE A 19 0.138 -13.381 -0.034 1.00 53.35 N ATOM 336 CA PHE A 19 0.072 -12.943 -1.424 1.00 60.41 C ATOM 337 C PHE A 19 -0.522 -14.035 -2.310 1.00 45.32 C ATOM 338 O PHE A 19 -0.286 -14.065 -3.518 1.00 43.21 O ATOM 339 CB PHE A 19 1.466 -12.564 -1.928 1.00 0.31 C ATOM 340 CG PHE A 19 1.644 -11.088 -2.143 1.00 4.13 C ATOM 341 CD1 PHE A 19 1.189 -10.178 -1.202 1.00 42.45 C ATOM 342 CD2 PHE A 19 2.268 -10.611 -3.285 1.00 14.04 C ATOM 343 CE1 PHE A 19 1.351 -8.819 -1.398 1.00 64.13 C ATOM 344 CE2 PHE A 19 2.433 -9.253 -3.486 1.00 20.54 C ATOM 345 CZ PHE A 19 1.975 -8.357 -2.541 1.00 1.55 C ATOM 0 H PHE A 19 0.966 -13.930 0.197 1.00 53.35 H new ATOM 0 HA PHE A 19 -0.575 -12.067 -1.473 1.00 60.41 H new ATOM 0 HB2 PHE A 19 2.210 -12.911 -1.211 1.00 0.31 H new ATOM 0 HB3 PHE A 19 1.659 -13.086 -2.865 1.00 0.31 H new ATOM 0 HD1 PHE A 19 0.703 -10.534 -0.306 1.00 42.45 H new ATOM 0 HD2 PHE A 19 2.630 -11.308 -4.026 1.00 14.04 H new ATOM 0 HE1 PHE A 19 0.990 -8.119 -0.659 1.00 64.13 H new ATOM 0 HE2 PHE A 19 2.919 -8.894 -4.381 1.00 20.54 H new ATOM 0 HZ PHE A 19 2.104 -7.296 -2.695 1.00 1.55 H new ATOM 355 N ARG A 20 -1.292 -14.929 -1.701 1.00 32.54 N ATOM 356 CA ARG A 20 -1.918 -16.024 -2.433 1.00 14.32 C ATOM 357 C ARG A 20 -2.705 -15.497 -3.630 1.00 22.23 C ATOM 358 O ARG A 20 -2.836 -16.178 -4.647 1.00 33.43 O ATOM 359 CB ARG A 20 -2.844 -16.819 -1.510 1.00 53.24 C ATOM 360 CG ARG A 20 -4.083 -16.050 -1.081 1.00 52.13 C ATOM 361 CD ARG A 20 -4.556 -16.481 0.298 1.00 13.02 C ATOM 362 NE ARG A 20 -4.904 -17.899 0.339 1.00 12.23 N ATOM 363 CZ ARG A 20 -5.981 -18.409 -0.249 1.00 4.31 C ATOM 364 NH1 ARG A 20 -6.809 -17.621 -0.920 1.00 52.22 N ATOM 365 NH2 ARG A 20 -6.230 -19.709 -0.167 1.00 25.42 N ATOM 0 H ARG A 20 -1.498 -14.917 -0.702 1.00 32.54 H new ATOM 0 HA ARG A 20 -1.129 -16.682 -2.799 1.00 14.32 H new ATOM 0 HB2 ARG A 20 -3.152 -17.733 -2.018 1.00 53.24 H new ATOM 0 HB3 ARG A 20 -2.288 -17.119 -0.622 1.00 53.24 H new ATOM 0 HG2 ARG A 20 -3.866 -14.982 -1.075 1.00 52.13 H new ATOM 0 HG3 ARG A 20 -4.881 -16.209 -1.807 1.00 52.13 H new ATOM 0 HD2 ARG A 20 -3.773 -16.279 1.029 1.00 13.02 H new ATOM 0 HD3 ARG A 20 -5.423 -15.887 0.586 1.00 13.02 H new ATOM 0 HE ARG A 20 -4.286 -18.532 0.847 1.00 12.23 H new ATOM 0 HH11 ARG A 20 -6.620 -16.621 -0.986 1.00 52.22 H new ATOM 0 HH12 ARG A 20 -7.635 -18.015 -1.371 1.00 52.22 H new ATOM 0 HH21 ARG A 20 -5.595 -20.319 0.348 1.00 25.42 H new ATOM 0 HH22 ARG A 20 -7.057 -20.099 -0.619 1.00 25.42 H new ATOM 379 N ARG A 21 -3.226 -14.281 -3.500 1.00 63.44 N ATOM 380 CA ARG A 21 -4.000 -13.664 -4.570 1.00 74.53 C ATOM 381 C ARG A 21 -3.229 -13.693 -5.887 1.00 20.45 C ATOM 382 O ARG A 21 -3.474 -14.544 -6.742 1.00 51.13 O ATOM 383 CB ARG A 21 -4.354 -12.221 -4.206 1.00 32.51 C ATOM 384 CG ARG A 21 -3.144 -11.310 -4.084 1.00 11.05 C ATOM 385 CD ARG A 21 -3.556 -9.868 -3.833 1.00 11.21 C ATOM 386 NE ARG A 21 -2.863 -8.938 -4.721 1.00 22.32 N ATOM 387 CZ ARG A 21 -3.175 -7.652 -4.827 1.00 12.44 C ATOM 388 NH1 ARG A 21 -4.164 -7.144 -4.103 1.00 61.44 N ATOM 389 NH2 ARG A 21 -2.498 -6.869 -5.657 1.00 24.20 N ATOM 0 H ARG A 21 -3.126 -13.704 -2.665 1.00 63.44 H new ATOM 0 HA ARG A 21 -4.919 -14.236 -4.695 1.00 74.53 H new ATOM 0 HB2 ARG A 21 -5.026 -11.819 -4.964 1.00 32.51 H new ATOM 0 HB3 ARG A 21 -4.898 -12.216 -3.262 1.00 32.51 H new ATOM 0 HG2 ARG A 21 -2.508 -11.655 -3.269 1.00 11.05 H new ATOM 0 HG3 ARG A 21 -2.551 -11.367 -4.997 1.00 11.05 H new ATOM 0 HD2 ARG A 21 -4.632 -9.769 -3.973 1.00 11.21 H new ATOM 0 HD3 ARG A 21 -3.344 -9.606 -2.797 1.00 11.21 H new ATOM 0 HE ARG A 21 -2.097 -9.297 -5.291 1.00 22.32 H new ATOM 0 HH11 ARG A 21 -4.687 -7.742 -3.463 1.00 61.44 H new ATOM 0 HH12 ARG A 21 -4.402 -6.156 -4.186 1.00 61.44 H new ATOM 0 HH21 ARG A 21 -1.736 -7.255 -6.215 1.00 24.20 H new ATOM 0 HH22 ARG A 21 -2.739 -5.881 -5.737 1.00 24.20 H new TER 403 ARG A 21