USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 SER N :NH3+ 144:sc= 0.126 (180deg=0.00286) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0895 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -2.03! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.68 X(o=-0.68,f=-0.71) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.778 (180deg=-1.98!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.402 -15.799 -19.354 1.00 42.02 N ATOM 2 CA SER A 1 -2.637 -15.013 -18.149 1.00 4.51 C ATOM 3 C SER A 1 -1.327 -14.739 -17.415 1.00 53.01 C ATOM 4 O SER A 1 -1.184 -15.064 -16.236 1.00 54.43 O ATOM 5 CB SER A 1 -3.612 -15.740 -17.221 1.00 63.35 C ATOM 6 OG SER A 1 -4.685 -16.307 -17.953 1.00 64.43 O ATOM 0 H1 SER A 1 -3.191 -16.461 -19.496 1.00 42.02 H new ATOM 0 H2 SER A 1 -2.331 -15.164 -20.174 1.00 42.02 H new ATOM 0 H3 SER A 1 -1.516 -16.334 -19.252 1.00 42.02 H new ATOM 0 HA SER A 1 -3.073 -14.060 -18.447 1.00 4.51 H new ATOM 0 HB2 SER A 1 -3.085 -16.523 -16.676 1.00 63.35 H new ATOM 0 HB3 SER A 1 -4.002 -15.043 -16.479 1.00 63.35 H new ATOM 0 HG SER A 1 -5.293 -16.767 -17.338 1.00 64.43 H new ATOM 12 N TRP A 2 -0.375 -14.140 -18.121 1.00 71.21 N ATOM 13 CA TRP A 2 0.923 -13.822 -17.538 1.00 24.43 C ATOM 14 C TRP A 2 0.770 -12.881 -16.348 1.00 30.41 C ATOM 15 O TRP A 2 1.266 -13.160 -15.255 1.00 41.24 O ATOM 16 CB TRP A 2 1.837 -13.191 -18.589 1.00 50.41 C ATOM 17 CG TRP A 2 2.014 -14.041 -19.810 1.00 62.14 C ATOM 18 CD1 TRP A 2 2.055 -15.405 -19.860 1.00 63.31 C ATOM 19 CD2 TRP A 2 2.176 -13.583 -21.157 1.00 62.43 C ATOM 20 NE1 TRP A 2 2.233 -15.823 -21.157 1.00 21.20 N ATOM 21 CE2 TRP A 2 2.309 -14.725 -21.972 1.00 3.11 C ATOM 22 CE3 TRP A 2 2.220 -12.321 -21.755 1.00 15.03 C ATOM 23 CZ2 TRP A 2 2.484 -14.639 -23.351 1.00 12.24 C ATOM 24 CZ3 TRP A 2 2.393 -12.237 -23.123 1.00 61.21 C ATOM 25 CH2 TRP A 2 2.523 -13.390 -23.909 1.00 33.11 C ATOM 0 H TRP A 2 -0.478 -13.865 -19.098 1.00 71.21 H new ATOM 0 HA TRP A 2 1.373 -14.751 -17.187 1.00 24.43 H new ATOM 0 HB2 TRP A 2 1.427 -12.225 -18.884 1.00 50.41 H new ATOM 0 HB3 TRP A 2 2.813 -13.000 -18.143 1.00 50.41 H new ATOM 0 HD1 TRP A 2 1.961 -16.059 -19.006 1.00 63.31 H new ATOM 0 HE1 TRP A 2 2.298 -16.794 -21.463 1.00 21.20 H new ATOM 0 HE3 TRP A 2 2.120 -11.427 -21.158 1.00 15.03 H new ATOM 0 HZ2 TRP A 2 2.585 -15.526 -23.958 1.00 12.24 H new ATOM 0 HZ3 TRP A 2 2.429 -11.266 -23.595 1.00 61.21 H new ATOM 0 HH2 TRP A 2 2.657 -13.291 -24.976 1.00 33.11 H new ATOM 36 N LEU A 3 0.080 -11.767 -16.566 1.00 5.03 N ATOM 37 CA LEU A 3 -0.139 -10.784 -15.510 1.00 65.21 C ATOM 38 C LEU A 3 1.164 -10.080 -15.143 1.00 31.55 C ATOM 39 O LEU A 3 1.380 -8.924 -15.505 1.00 31.03 O ATOM 40 CB LEU A 3 -0.734 -11.459 -14.273 1.00 65.21 C ATOM 41 CG LEU A 3 -2.140 -11.011 -13.875 1.00 51.20 C ATOM 42 CD1 LEU A 3 -2.126 -9.565 -13.405 1.00 13.43 C ATOM 43 CD2 LEU A 3 -3.105 -11.186 -15.039 1.00 11.14 C ATOM 0 H LEU A 3 -0.337 -11.522 -17.464 1.00 5.03 H new ATOM 0 HA LEU A 3 -0.841 -10.038 -15.882 1.00 65.21 H new ATOM 0 HB2 LEU A 3 -0.752 -12.535 -14.445 1.00 65.21 H new ATOM 0 HB3 LEU A 3 -0.066 -11.282 -13.430 1.00 65.21 H new ATOM 0 HG LEU A 3 -2.480 -11.637 -13.050 1.00 51.20 H new ATOM 0 HD11 LEU A 3 -3.136 -9.263 -13.126 1.00 13.43 H new ATOM 0 HD12 LEU A 3 -1.467 -9.469 -12.542 1.00 13.43 H new ATOM 0 HD13 LEU A 3 -1.765 -8.924 -14.210 1.00 13.43 H new ATOM 0 HD21 LEU A 3 -4.101 -10.862 -14.738 1.00 11.14 H new ATOM 0 HD22 LEU A 3 -2.768 -10.586 -15.884 1.00 11.14 H new ATOM 0 HD23 LEU A 3 -3.137 -12.236 -15.330 1.00 11.14 H new ATOM 55 N SER A 4 2.030 -10.787 -14.423 1.00 34.12 N ATOM 56 CA SER A 4 3.311 -10.230 -14.005 1.00 13.22 C ATOM 57 C SER A 4 3.112 -8.921 -13.245 1.00 61.55 C ATOM 58 O SER A 4 3.245 -7.836 -13.810 1.00 40.52 O ATOM 59 CB SER A 4 4.210 -9.996 -15.220 1.00 50.11 C ATOM 60 OG SER A 4 4.595 -11.224 -15.813 1.00 43.23 O ATOM 0 H SER A 4 1.867 -11.746 -14.117 1.00 34.12 H new ATOM 0 HA SER A 4 3.792 -10.947 -13.339 1.00 13.22 H new ATOM 0 HB2 SER A 4 3.684 -9.384 -15.953 1.00 50.11 H new ATOM 0 HB3 SER A 4 5.098 -9.440 -14.918 1.00 50.11 H new ATOM 0 HG SER A 4 5.168 -11.047 -16.588 1.00 43.23 H new ATOM 66 N LYS A 5 2.793 -9.033 -11.961 1.00 34.24 N ATOM 67 CA LYS A 5 2.576 -7.861 -11.121 1.00 22.12 C ATOM 68 C LYS A 5 3.775 -6.920 -11.180 1.00 65.41 C ATOM 69 O LYS A 5 4.844 -7.224 -10.648 1.00 33.40 O ATOM 70 CB LYS A 5 2.319 -8.286 -9.673 1.00 52.23 C ATOM 71 CG LYS A 5 3.362 -9.245 -9.126 1.00 51.31 C ATOM 72 CD LYS A 5 2.793 -10.641 -8.941 1.00 32.41 C ATOM 73 CE LYS A 5 2.126 -10.796 -7.583 1.00 12.12 C ATOM 74 NZ LYS A 5 0.987 -11.754 -7.630 1.00 21.41 N ATOM 0 H LYS A 5 2.679 -9.924 -11.478 1.00 34.24 H new ATOM 0 HA LYS A 5 1.701 -7.331 -11.499 1.00 22.12 H new ATOM 0 HB2 LYS A 5 2.289 -7.397 -9.042 1.00 52.23 H new ATOM 0 HB3 LYS A 5 1.337 -8.756 -9.610 1.00 52.23 H new ATOM 0 HG2 LYS A 5 4.213 -9.285 -9.806 1.00 51.31 H new ATOM 0 HG3 LYS A 5 3.734 -8.873 -8.171 1.00 51.31 H new ATOM 0 HD2 LYS A 5 2.069 -10.847 -9.729 1.00 32.41 H new ATOM 0 HD3 LYS A 5 3.591 -11.377 -9.042 1.00 32.41 H new ATOM 0 HE2 LYS A 5 2.860 -11.141 -6.855 1.00 12.12 H new ATOM 0 HE3 LYS A 5 1.769 -9.825 -7.241 1.00 12.12 H new ATOM 0 HZ1 LYS A 5 0.559 -11.832 -6.685 1.00 21.41 H new ATOM 0 HZ2 LYS A 5 0.274 -11.413 -8.306 1.00 21.41 H new ATOM 0 HZ3 LYS A 5 1.331 -12.688 -7.932 1.00 21.41 H new ATOM 88 N THR A 6 3.592 -5.775 -11.830 1.00 1.02 N ATOM 89 CA THR A 6 4.658 -4.790 -11.958 1.00 44.11 C ATOM 90 C THR A 6 4.280 -3.478 -11.279 1.00 71.44 C ATOM 91 O THR A 6 3.430 -2.737 -11.771 1.00 42.34 O ATOM 92 CB THR A 6 4.992 -4.512 -13.436 1.00 71.31 C ATOM 93 OG1 THR A 6 5.873 -3.388 -13.537 1.00 24.34 O ATOM 94 CG2 THR A 6 3.726 -4.243 -14.235 1.00 72.43 C ATOM 0 H THR A 6 2.715 -5.507 -12.276 1.00 1.02 H new ATOM 0 HA THR A 6 5.536 -5.210 -11.467 1.00 44.11 H new ATOM 0 HB THR A 6 5.482 -5.395 -13.847 1.00 71.31 H new ATOM 0 HG1 THR A 6 6.081 -3.219 -14.480 1.00 24.34 H new ATOM 0 HG21 THR A 6 3.987 -4.049 -15.276 1.00 72.43 H new ATOM 0 HG22 THR A 6 3.070 -5.112 -14.181 1.00 72.43 H new ATOM 0 HG23 THR A 6 3.213 -3.375 -13.822 1.00 72.43 H new ATOM 102 N ALA A 7 4.917 -3.198 -10.147 1.00 33.30 N ATOM 103 CA ALA A 7 4.648 -1.974 -9.402 1.00 63.43 C ATOM 104 C ALA A 7 5.892 -1.502 -8.657 1.00 14.34 C ATOM 105 O ALA A 7 5.800 -0.730 -7.701 1.00 72.43 O ATOM 106 CB ALA A 7 3.497 -2.189 -8.431 1.00 25.44 C ATOM 0 H ALA A 7 5.623 -3.802 -9.726 1.00 33.30 H new ATOM 0 HA ALA A 7 4.366 -1.198 -10.114 1.00 63.43 H new ATOM 0 HB1 ALA A 7 3.307 -1.267 -7.882 1.00 25.44 H new ATOM 0 HB2 ALA A 7 2.602 -2.472 -8.985 1.00 25.44 H new ATOM 0 HB3 ALA A 7 3.756 -2.982 -7.730 1.00 25.44 H new ATOM 112 N LYS A 8 7.054 -1.969 -9.098 1.00 62.41 N ATOM 113 CA LYS A 8 8.317 -1.595 -8.473 1.00 42.44 C ATOM 114 C LYS A 8 8.465 -0.078 -8.413 1.00 1.34 C ATOM 115 O LYS A 8 9.175 0.454 -7.559 1.00 22.35 O ATOM 116 CB LYS A 8 9.491 -2.202 -9.245 1.00 3.42 C ATOM 117 CG LYS A 8 9.413 -3.712 -9.382 1.00 21.32 C ATOM 118 CD LYS A 8 10.790 -4.351 -9.313 1.00 3.44 C ATOM 119 CE LYS A 8 10.807 -5.540 -8.364 1.00 55.33 C ATOM 120 NZ LYS A 8 11.679 -6.637 -8.866 1.00 23.12 N ATOM 0 H LYS A 8 7.148 -2.608 -9.887 1.00 62.41 H new ATOM 0 HA LYS A 8 8.320 -1.984 -7.455 1.00 42.44 H new ATOM 0 HB2 LYS A 8 9.530 -1.757 -10.239 1.00 3.42 H new ATOM 0 HB3 LYS A 8 10.421 -1.939 -8.741 1.00 3.42 H new ATOM 0 HG2 LYS A 8 8.783 -4.118 -8.591 1.00 21.32 H new ATOM 0 HG3 LYS A 8 8.939 -3.968 -10.330 1.00 21.32 H new ATOM 0 HD2 LYS A 8 11.092 -4.675 -10.309 1.00 3.44 H new ATOM 0 HD3 LYS A 8 11.519 -3.611 -8.984 1.00 3.44 H new ATOM 0 HE2 LYS A 8 11.157 -5.217 -7.384 1.00 55.33 H new ATOM 0 HE3 LYS A 8 9.792 -5.914 -8.232 1.00 55.33 H new ATOM 0 HZ1 LYS A 8 11.664 -7.429 -8.192 1.00 23.12 H new ATOM 0 HZ2 LYS A 8 11.330 -6.963 -9.790 1.00 23.12 H new ATOM 0 HZ3 LYS A 8 12.653 -6.287 -8.967 1.00 23.12 H new ATOM 134 N LYS A 9 7.789 0.615 -9.323 1.00 3.10 N ATOM 135 CA LYS A 9 7.843 2.071 -9.372 1.00 13.31 C ATOM 136 C LYS A 9 6.962 2.611 -10.494 1.00 75.31 C ATOM 137 O LYS A 9 7.343 3.542 -11.204 1.00 2.44 O ATOM 138 CB LYS A 9 9.285 2.543 -9.570 1.00 50.01 C ATOM 139 CG LYS A 9 9.999 1.850 -10.717 1.00 65.50 C ATOM 140 CD LYS A 9 10.421 2.839 -11.791 1.00 21.52 C ATOM 141 CE LYS A 9 11.769 3.466 -11.472 1.00 43.30 C ATOM 142 NZ LYS A 9 12.901 2.599 -11.903 1.00 53.30 N ATOM 0 H LYS A 9 7.197 0.191 -10.037 1.00 3.10 H new ATOM 0 HA LYS A 9 7.469 2.455 -8.423 1.00 13.31 H new ATOM 0 HB2 LYS A 9 9.285 3.618 -9.749 1.00 50.01 H new ATOM 0 HB3 LYS A 9 9.844 2.373 -8.650 1.00 50.01 H new ATOM 0 HG2 LYS A 9 10.877 1.327 -10.337 1.00 65.50 H new ATOM 0 HG3 LYS A 9 9.343 1.096 -11.153 1.00 65.50 H new ATOM 0 HD2 LYS A 9 10.473 2.331 -12.754 1.00 21.52 H new ATOM 0 HD3 LYS A 9 9.667 3.621 -11.883 1.00 21.52 H new ATOM 0 HE2 LYS A 9 11.845 4.435 -11.966 1.00 43.30 H new ATOM 0 HE3 LYS A 9 11.840 3.649 -10.400 1.00 43.30 H new ATOM 0 HZ1 LYS A 9 13.802 3.062 -11.668 1.00 53.30 H new ATOM 0 HZ2 LYS A 9 12.844 1.684 -11.412 1.00 53.30 H new ATOM 0 HZ3 LYS A 9 12.849 2.445 -12.930 1.00 53.30 H new ATOM 156 N LEU A 10 5.781 2.021 -10.649 1.00 23.14 N ATOM 157 CA LEU A 10 4.845 2.444 -11.684 1.00 75.50 C ATOM 158 C LEU A 10 3.404 2.317 -11.199 1.00 52.43 C ATOM 159 O LEU A 10 2.468 2.319 -11.998 1.00 62.15 O ATOM 160 CB LEU A 10 5.043 1.609 -12.951 1.00 4.23 C ATOM 161 CG LEU A 10 4.831 0.102 -12.802 1.00 51.30 C ATOM 162 CD1 LEU A 10 4.213 -0.477 -14.065 1.00 53.31 C ATOM 163 CD2 LEU A 10 6.146 -0.593 -12.483 1.00 4.12 C ATOM 0 H LEU A 10 5.450 1.249 -10.071 1.00 23.14 H new ATOM 0 HA LEU A 10 5.042 3.492 -11.912 1.00 75.50 H new ATOM 0 HB2 LEU A 10 4.359 1.978 -13.716 1.00 4.23 H new ATOM 0 HB3 LEU A 10 6.055 1.779 -13.319 1.00 4.23 H new ATOM 0 HG LEU A 10 4.143 -0.069 -11.974 1.00 51.30 H new ATOM 0 HD11 LEU A 10 4.069 -1.550 -13.941 1.00 53.31 H new ATOM 0 HD12 LEU A 10 3.250 -0.001 -14.250 1.00 53.31 H new ATOM 0 HD13 LEU A 10 4.876 -0.295 -14.911 1.00 53.31 H new ATOM 0 HD21 LEU A 10 5.976 -1.665 -12.380 1.00 4.12 H new ATOM 0 HD22 LEU A 10 6.857 -0.414 -13.290 1.00 4.12 H new ATOM 0 HD23 LEU A 10 6.549 -0.199 -11.550 1.00 4.12 H new ATOM 175 N GLU A 11 3.234 2.211 -9.885 1.00 61.51 N ATOM 176 CA GLU A 11 1.907 2.085 -9.295 1.00 13.23 C ATOM 177 C GLU A 11 0.981 3.189 -9.798 1.00 1.35 C ATOM 178 O GLU A 11 0.103 2.948 -10.625 1.00 11.54 O ATOM 179 CB GLU A 11 1.996 2.136 -7.768 1.00 65.20 C ATOM 180 CG GLU A 11 0.648 2.037 -7.075 1.00 73.04 C ATOM 181 CD GLU A 11 0.471 3.082 -5.991 1.00 31.33 C ATOM 182 OE1 GLU A 11 0.522 4.287 -6.315 1.00 33.12 O ATOM 183 OE2 GLU A 11 0.282 2.695 -4.819 1.00 22.14 O ATOM 0 H GLU A 11 3.998 2.210 -9.209 1.00 61.51 H new ATOM 0 HA GLU A 11 1.494 1.122 -9.596 1.00 13.23 H new ATOM 0 HB2 GLU A 11 2.633 1.322 -7.422 1.00 65.20 H new ATOM 0 HB3 GLU A 11 2.480 3.067 -7.472 1.00 65.20 H new ATOM 0 HG2 GLU A 11 -0.145 2.148 -7.814 1.00 73.04 H new ATOM 0 HG3 GLU A 11 0.540 1.044 -6.638 1.00 73.04 H new ATOM 190 N ASN A 12 1.185 4.401 -9.291 1.00 21.13 N ATOM 191 CA ASN A 12 0.369 5.543 -9.687 1.00 33.50 C ATOM 192 C ASN A 12 0.868 6.824 -9.027 1.00 23.03 C ATOM 193 O ASN A 12 1.506 7.658 -9.670 1.00 14.03 O ATOM 194 CB ASN A 12 -1.096 5.302 -9.316 1.00 30.12 C ATOM 195 CG ASN A 12 -1.944 4.932 -10.518 1.00 23.03 C ATOM 196 OD1 ASN A 12 -2.002 5.670 -11.501 1.00 43.22 O ATOM 197 ND2 ASN A 12 -2.607 3.784 -10.443 1.00 23.21 N ATOM 0 H ASN A 12 1.908 4.617 -8.605 1.00 21.13 H new ATOM 0 HA ASN A 12 0.450 5.658 -10.768 1.00 33.50 H new ATOM 0 HB2 ASN A 12 -1.154 4.505 -8.575 1.00 30.12 H new ATOM 0 HB3 ASN A 12 -1.502 6.200 -8.851 1.00 30.12 H new ATOM 0 HD21 ASN A 12 -3.194 3.482 -11.221 1.00 23.21 H new ATOM 0 HD22 ASN A 12 -2.529 3.204 -9.608 1.00 23.21 H new ATOM 204 N SER A 13 0.575 6.973 -7.739 1.00 32.11 N ATOM 205 CA SER A 13 0.991 8.154 -6.992 1.00 22.14 C ATOM 206 C SER A 13 1.922 7.771 -5.845 1.00 64.04 C ATOM 207 O SER A 13 2.741 8.575 -5.401 1.00 50.31 O ATOM 208 CB SER A 13 -0.231 8.895 -6.445 1.00 62.32 C ATOM 209 OG SER A 13 0.156 9.948 -5.580 1.00 43.54 O ATOM 0 H SER A 13 0.051 6.290 -7.191 1.00 32.11 H new ATOM 0 HA SER A 13 1.531 8.812 -7.673 1.00 22.14 H new ATOM 0 HB2 SER A 13 -0.817 9.296 -7.272 1.00 62.32 H new ATOM 0 HB3 SER A 13 -0.873 8.197 -5.908 1.00 62.32 H new ATOM 0 HG SER A 13 -0.643 10.407 -5.245 1.00 43.54 H new ATOM 215 N ALA A 14 1.790 6.536 -5.371 1.00 45.44 N ATOM 216 CA ALA A 14 2.620 6.045 -4.279 1.00 25.13 C ATOM 217 C ALA A 14 4.080 5.930 -4.706 1.00 73.04 C ATOM 218 O ALA A 14 4.971 5.766 -3.873 1.00 71.50 O ATOM 219 CB ALA A 14 2.105 4.700 -3.788 1.00 11.11 C ATOM 0 H ALA A 14 1.116 5.858 -5.727 1.00 45.44 H new ATOM 0 HA ALA A 14 2.563 6.764 -3.462 1.00 25.13 H new ATOM 0 HB1 ALA A 14 2.735 4.345 -2.972 1.00 11.11 H new ATOM 0 HB2 ALA A 14 1.080 4.810 -3.434 1.00 11.11 H new ATOM 0 HB3 ALA A 14 2.131 3.980 -4.606 1.00 11.11 H new ATOM 225 N LYS A 15 4.318 6.017 -6.011 1.00 35.22 N ATOM 226 CA LYS A 15 5.669 5.923 -6.550 1.00 52.25 C ATOM 227 C LYS A 15 6.336 7.294 -6.588 1.00 10.43 C ATOM 228 O LYS A 15 7.561 7.399 -6.651 1.00 22.14 O ATOM 229 CB LYS A 15 5.638 5.321 -7.957 1.00 52.10 C ATOM 230 CG LYS A 15 5.159 6.291 -9.023 1.00 64.05 C ATOM 231 CD LYS A 15 6.321 7.029 -9.668 1.00 11.04 C ATOM 232 CE LYS A 15 6.132 8.537 -9.597 1.00 34.54 C ATOM 233 NZ LYS A 15 5.975 9.140 -10.949 1.00 1.21 N ATOM 0 H LYS A 15 3.592 6.153 -6.715 1.00 35.22 H new ATOM 0 HA LYS A 15 6.250 5.273 -5.895 1.00 52.25 H new ATOM 0 HB2 LYS A 15 6.638 4.974 -8.217 1.00 52.10 H new ATOM 0 HB3 LYS A 15 4.987 4.446 -7.955 1.00 52.10 H new ATOM 0 HG2 LYS A 15 4.603 5.748 -9.787 1.00 64.05 H new ATOM 0 HG3 LYS A 15 4.471 7.011 -8.579 1.00 64.05 H new ATOM 0 HD2 LYS A 15 7.250 6.754 -9.169 1.00 11.04 H new ATOM 0 HD3 LYS A 15 6.415 6.722 -10.710 1.00 11.04 H new ATOM 0 HE2 LYS A 15 5.253 8.765 -8.993 1.00 34.54 H new ATOM 0 HE3 LYS A 15 6.989 8.987 -9.096 1.00 34.54 H new ATOM 0 HZ1 LYS A 15 6.267 10.138 -10.920 1.00 1.21 H new ATOM 0 HZ2 LYS A 15 6.569 8.625 -11.630 1.00 1.21 H new ATOM 0 HZ3 LYS A 15 4.979 9.079 -11.243 1.00 1.21 H new ATOM 247 N LYS A 16 5.523 8.344 -6.547 1.00 53.30 N ATOM 248 CA LYS A 16 6.033 9.710 -6.573 1.00 63.22 C ATOM 249 C LYS A 16 6.550 10.124 -5.199 1.00 12.00 C ATOM 250 O LYS A 16 7.504 10.894 -5.090 1.00 40.35 O ATOM 251 CB LYS A 16 4.939 10.677 -7.031 1.00 61.32 C ATOM 252 CG LYS A 16 5.362 11.573 -8.182 1.00 4.32 C ATOM 253 CD LYS A 16 4.164 12.065 -8.975 1.00 53.44 C ATOM 254 CE LYS A 16 3.718 11.039 -10.006 1.00 1.21 C ATOM 255 NZ LYS A 16 2.334 11.302 -10.487 1.00 74.33 N ATOM 0 H LYS A 16 4.507 8.275 -6.496 1.00 53.30 H new ATOM 0 HA LYS A 16 6.862 9.748 -7.280 1.00 63.22 H new ATOM 0 HB2 LYS A 16 4.062 10.104 -7.331 1.00 61.32 H new ATOM 0 HB3 LYS A 16 4.640 11.300 -6.188 1.00 61.32 H new ATOM 0 HG2 LYS A 16 5.918 12.427 -7.794 1.00 4.32 H new ATOM 0 HG3 LYS A 16 6.036 11.026 -8.841 1.00 4.32 H new ATOM 0 HD2 LYS A 16 3.340 12.281 -8.295 1.00 53.44 H new ATOM 0 HD3 LYS A 16 4.417 12.999 -9.476 1.00 53.44 H new ATOM 0 HE2 LYS A 16 4.405 11.052 -10.852 1.00 1.21 H new ATOM 0 HE3 LYS A 16 3.768 10.041 -9.570 1.00 1.21 H new ATOM 0 HZ1 LYS A 16 2.067 10.581 -11.188 1.00 74.33 H new ATOM 0 HZ2 LYS A 16 1.674 11.265 -9.684 1.00 74.33 H new ATOM 0 HZ3 LYS A 16 2.292 12.244 -10.926 1.00 74.33 H new ATOM 269 N ARG A 17 5.914 9.607 -4.153 1.00 23.05 N ATOM 270 CA ARG A 17 6.310 9.923 -2.786 1.00 2.35 C ATOM 271 C ARG A 17 7.639 9.258 -2.437 1.00 15.34 C ATOM 272 O ARG A 17 8.435 9.804 -1.673 1.00 2.24 O ATOM 273 CB ARG A 17 5.229 9.474 -1.802 1.00 34.44 C ATOM 274 CG ARG A 17 5.191 7.970 -1.583 1.00 60.11 C ATOM 275 CD ARG A 17 3.778 7.483 -1.302 1.00 21.00 C ATOM 276 NE ARG A 17 3.531 7.316 0.128 1.00 61.03 N ATOM 277 CZ ARG A 17 2.361 6.943 0.633 1.00 75.45 C ATOM 278 NH1 ARG A 17 1.335 6.698 -0.172 1.00 44.30 N ATOM 279 NH2 ARG A 17 2.214 6.812 1.945 1.00 52.51 N ATOM 0 H ARG A 17 5.123 8.968 -4.226 1.00 23.05 H new ATOM 0 HA ARG A 17 6.433 11.003 -2.711 1.00 2.35 H new ATOM 0 HB2 ARG A 17 5.394 9.968 -0.844 1.00 34.44 H new ATOM 0 HB3 ARG A 17 4.257 9.804 -2.168 1.00 34.44 H new ATOM 0 HG2 ARG A 17 5.583 7.463 -2.465 1.00 60.11 H new ATOM 0 HG3 ARG A 17 5.841 7.706 -0.748 1.00 60.11 H new ATOM 0 HD2 ARG A 17 3.061 8.194 -1.713 1.00 21.00 H new ATOM 0 HD3 ARG A 17 3.614 6.534 -1.812 1.00 21.00 H new ATOM 0 HE ARG A 17 4.300 7.496 0.774 1.00 61.03 H new ATOM 0 HH11 ARG A 17 1.444 6.796 -1.181 1.00 44.30 H new ATOM 0 HH12 ARG A 17 0.437 6.412 0.219 1.00 44.30 H new ATOM 0 HH21 ARG A 17 3.000 6.998 2.567 1.00 52.51 H new ATOM 0 HH22 ARG A 17 1.315 6.525 2.331 1.00 52.51 H new ATOM 293 N ILE A 18 7.869 8.078 -3.001 1.00 23.44 N ATOM 294 CA ILE A 18 9.101 7.339 -2.749 1.00 53.24 C ATOM 295 C ILE A 18 10.232 7.836 -3.643 1.00 52.13 C ATOM 296 O ILE A 18 11.408 7.707 -3.304 1.00 32.45 O ATOM 297 CB ILE A 18 8.907 5.828 -2.977 1.00 45.31 C ATOM 298 CG1 ILE A 18 8.690 5.538 -4.464 1.00 2.14 C ATOM 299 CG2 ILE A 18 7.735 5.314 -2.155 1.00 3.33 C ATOM 300 CD1 ILE A 18 8.494 4.070 -4.770 1.00 64.14 C ATOM 0 H ILE A 18 7.220 7.613 -3.635 1.00 23.44 H new ATOM 0 HA ILE A 18 9.364 7.510 -1.705 1.00 53.24 H new ATOM 0 HB ILE A 18 9.808 5.308 -2.652 1.00 45.31 H new ATOM 0 HG12 ILE A 18 7.818 6.093 -4.811 1.00 2.14 H new ATOM 0 HG13 ILE A 18 9.547 5.907 -5.027 1.00 2.14 H new ATOM 0 HG21 ILE A 18 7.611 4.245 -2.327 1.00 3.33 H new ATOM 0 HG22 ILE A 18 7.927 5.491 -1.097 1.00 3.33 H new ATOM 0 HG23 ILE A 18 6.826 5.837 -2.451 1.00 3.33 H new ATOM 0 HD11 ILE A 18 8.346 3.938 -5.842 1.00 64.14 H new ATOM 0 HD12 ILE A 18 9.375 3.512 -4.454 1.00 64.14 H new ATOM 0 HD13 ILE A 18 7.619 3.700 -4.235 1.00 64.14 H new ATOM 312 N SER A 19 9.868 8.407 -4.787 1.00 75.10 N ATOM 313 CA SER A 19 10.852 8.922 -5.732 1.00 12.24 C ATOM 314 C SER A 19 11.636 10.079 -5.121 1.00 45.52 C ATOM 315 O SER A 19 12.683 10.473 -5.635 1.00 70.44 O ATOM 316 CB SER A 19 10.163 9.381 -7.019 1.00 24.43 C ATOM 317 OG SER A 19 10.133 10.795 -7.105 1.00 20.30 O ATOM 0 H SER A 19 8.899 8.525 -5.082 1.00 75.10 H new ATOM 0 HA SER A 19 11.549 8.118 -5.969 1.00 12.24 H new ATOM 0 HB2 SER A 19 10.688 8.972 -7.882 1.00 24.43 H new ATOM 0 HB3 SER A 19 9.146 8.990 -7.050 1.00 24.43 H new ATOM 0 HG SER A 19 9.689 11.063 -7.937 1.00 20.30 H new ATOM 323 N GLU A 20 11.122 10.620 -4.021 1.00 51.11 N ATOM 324 CA GLU A 20 11.774 11.733 -3.341 1.00 12.02 C ATOM 325 C GLU A 20 12.841 11.229 -2.373 1.00 41.34 C ATOM 326 O GLU A 20 13.960 11.741 -2.345 1.00 33.41 O ATOM 327 CB GLU A 20 10.742 12.574 -2.586 1.00 73.41 C ATOM 328 CG GLU A 20 10.927 14.071 -2.767 1.00 33.23 C ATOM 329 CD GLU A 20 10.218 14.879 -1.698 1.00 12.44 C ATOM 330 OE1 GLU A 20 8.969 14.882 -1.687 1.00 31.51 O ATOM 331 OE2 GLU A 20 10.911 15.510 -0.872 1.00 61.24 O ATOM 0 H GLU A 20 10.257 10.306 -3.582 1.00 51.11 H new ATOM 0 HA GLU A 20 12.256 12.354 -4.096 1.00 12.02 H new ATOM 0 HB2 GLU A 20 9.743 12.297 -2.923 1.00 73.41 H new ATOM 0 HB3 GLU A 20 10.798 12.335 -1.524 1.00 73.41 H new ATOM 0 HG2 GLU A 20 11.991 14.307 -2.750 1.00 33.23 H new ATOM 0 HG3 GLU A 20 10.552 14.364 -3.748 1.00 33.23 H new ATOM 338 N GLY A 21 12.486 10.222 -1.581 1.00 13.50 N ATOM 339 CA GLY A 21 13.423 9.666 -0.622 1.00 52.45 C ATOM 340 C GLY A 21 14.404 8.705 -1.262 1.00 62.52 C ATOM 341 O GLY A 21 15.569 8.643 -0.868 1.00 44.24 O ATOM 0 H GLY A 21 11.566 9.781 -1.586 1.00 13.50 H new ATOM 0 HA2 GLY A 21 13.973 10.477 -0.144 1.00 52.45 H new ATOM 0 HA3 GLY A 21 12.871 9.148 0.163 1.00 52.45 H new ATOM 345 N ILE A 22 13.933 7.951 -2.250 1.00 21.22 N ATOM 346 CA ILE A 22 14.778 6.987 -2.944 1.00 52.03 C ATOM 347 C ILE A 22 15.755 7.688 -3.882 1.00 30.20 C ATOM 348 O ILE A 22 16.789 7.130 -4.247 1.00 24.23 O ATOM 349 CB ILE A 22 13.937 5.983 -3.754 1.00 61.44 C ATOM 350 CG1 ILE A 22 12.985 5.220 -2.831 1.00 55.02 C ATOM 351 CG2 ILE A 22 14.843 5.017 -4.504 1.00 52.11 C ATOM 352 CD1 ILE A 22 12.012 4.328 -3.570 1.00 62.52 C ATOM 0 H ILE A 22 12.971 7.989 -2.588 1.00 21.22 H new ATOM 0 HA ILE A 22 15.336 6.447 -2.179 1.00 52.03 H new ATOM 0 HB ILE A 22 13.343 6.534 -4.483 1.00 61.44 H new ATOM 0 HG12 ILE A 22 13.570 4.612 -2.141 1.00 55.02 H new ATOM 0 HG13 ILE A 22 12.424 5.935 -2.229 1.00 55.02 H new ATOM 0 HG21 ILE A 22 14.234 4.314 -5.072 1.00 52.11 H new ATOM 0 HG22 ILE A 22 15.484 5.575 -5.186 1.00 52.11 H new ATOM 0 HG23 ILE A 22 15.460 4.470 -3.792 1.00 52.11 H new ATOM 0 HD11 ILE A 22 11.369 3.819 -2.853 1.00 62.52 H new ATOM 0 HD12 ILE A 22 11.401 4.933 -4.240 1.00 62.52 H new ATOM 0 HD13 ILE A 22 12.565 3.589 -4.150 1.00 62.52 H new ATOM 364 N ALA A 23 15.420 8.915 -4.267 1.00 61.23 N ATOM 365 CA ALA A 23 16.270 9.694 -5.159 1.00 72.14 C ATOM 366 C ALA A 23 17.530 10.167 -4.443 1.00 11.11 C ATOM 367 O ALA A 23 18.610 10.212 -5.032 1.00 43.11 O ATOM 368 CB ALA A 23 15.500 10.882 -5.717 1.00 60.25 C ATOM 0 H ALA A 23 14.566 9.391 -3.975 1.00 61.23 H new ATOM 0 HA ALA A 23 16.573 9.051 -5.985 1.00 72.14 H new ATOM 0 HB1 ALA A 23 16.147 11.455 -6.381 1.00 60.25 H new ATOM 0 HB2 ALA A 23 14.633 10.525 -6.273 1.00 60.25 H new ATOM 0 HB3 ALA A 23 15.168 11.518 -4.897 1.00 60.25 H new ATOM 374 N ILE A 24 17.384 10.519 -3.170 1.00 42.50 N ATOM 375 CA ILE A 24 18.511 10.989 -2.374 1.00 64.10 C ATOM 376 C ILE A 24 19.224 9.827 -1.691 1.00 63.45 C ATOM 377 O ILE A 24 20.424 9.891 -1.427 1.00 24.43 O ATOM 378 CB ILE A 24 18.062 12.001 -1.303 1.00 71.34 C ATOM 379 CG1 ILE A 24 17.022 11.368 -0.377 1.00 74.30 C ATOM 380 CG2 ILE A 24 17.502 13.253 -1.960 1.00 54.34 C ATOM 381 CD1 ILE A 24 16.597 12.270 0.761 1.00 62.42 C ATOM 0 H ILE A 24 16.497 10.488 -2.668 1.00 42.50 H new ATOM 0 HA ILE A 24 19.199 11.481 -3.062 1.00 64.10 H new ATOM 0 HB ILE A 24 18.928 12.284 -0.705 1.00 71.34 H new ATOM 0 HG12 ILE A 24 16.143 11.097 -0.962 1.00 74.30 H new ATOM 0 HG13 ILE A 24 17.428 10.444 0.035 1.00 74.30 H new ATOM 0 HG21 ILE A 24 17.189 13.959 -1.191 1.00 54.34 H new ATOM 0 HG22 ILE A 24 18.270 13.712 -2.582 1.00 54.34 H new ATOM 0 HG23 ILE A 24 16.645 12.987 -2.579 1.00 54.34 H new ATOM 0 HD11 ILE A 24 15.859 11.756 1.376 1.00 62.42 H new ATOM 0 HD12 ILE A 24 17.465 12.521 1.370 1.00 62.42 H new ATOM 0 HD13 ILE A 24 16.160 13.184 0.358 1.00 62.42 H new ATOM 393 N ALA A 25 18.477 8.764 -1.411 1.00 21.03 N ATOM 394 CA ALA A 25 19.038 7.585 -0.763 1.00 3.13 C ATOM 395 C ALA A 25 20.087 6.919 -1.647 1.00 51.32 C ATOM 396 O ALA A 25 21.070 6.367 -1.152 1.00 74.31 O ATOM 397 CB ALA A 25 17.934 6.598 -0.415 1.00 71.24 C ATOM 0 H ALA A 25 17.482 8.695 -1.623 1.00 21.03 H new ATOM 0 HA ALA A 25 19.527 7.905 0.157 1.00 3.13 H new ATOM 0 HB1 ALA A 25 18.368 5.723 0.068 1.00 71.24 H new ATOM 0 HB2 ALA A 25 17.223 7.071 0.262 1.00 71.24 H new ATOM 0 HB3 ALA A 25 17.419 6.292 -1.326 1.00 71.24 H new ATOM 403 N ILE A 26 19.871 6.975 -2.957 1.00 70.01 N ATOM 404 CA ILE A 26 20.798 6.377 -3.910 1.00 2.33 C ATOM 405 C ILE A 26 21.810 7.403 -4.409 1.00 61.13 C ATOM 406 O ILE A 26 22.915 7.049 -4.820 1.00 51.22 O ATOM 407 CB ILE A 26 20.055 5.776 -5.117 1.00 60.21 C ATOM 408 CG1 ILE A 26 18.983 4.791 -4.645 1.00 43.10 C ATOM 409 CG2 ILE A 26 21.037 5.089 -6.055 1.00 13.21 C ATOM 410 CD1 ILE A 26 19.511 3.725 -3.710 1.00 44.45 C ATOM 0 H ILE A 26 19.062 7.428 -3.383 1.00 70.01 H new ATOM 0 HA ILE A 26 21.322 5.579 -3.383 1.00 2.33 H new ATOM 0 HB ILE A 26 19.566 6.583 -5.662 1.00 60.21 H new ATOM 0 HG12 ILE A 26 18.190 5.344 -4.142 1.00 43.10 H new ATOM 0 HG13 ILE A 26 18.535 4.310 -5.515 1.00 43.10 H new ATOM 0 HG21 ILE A 26 20.497 4.669 -6.903 1.00 13.21 H new ATOM 0 HG22 ILE A 26 21.767 5.815 -6.413 1.00 13.21 H new ATOM 0 HG23 ILE A 26 21.552 4.290 -5.521 1.00 13.21 H new ATOM 0 HD11 ILE A 26 18.697 3.063 -3.416 1.00 44.45 H new ATOM 0 HD12 ILE A 26 20.284 3.147 -4.217 1.00 44.45 H new ATOM 0 HD13 ILE A 26 19.934 4.196 -2.823 1.00 44.45 H new ATOM 422 N GLN A 27 21.425 8.674 -4.369 1.00 11.30 N ATOM 423 CA GLN A 27 22.300 9.752 -4.817 1.00 34.42 C ATOM 424 C GLN A 27 23.627 9.722 -4.067 1.00 64.11 C ATOM 425 O GLN A 27 24.644 10.204 -4.565 1.00 70.53 O ATOM 426 CB GLN A 27 21.618 11.106 -4.618 1.00 1.54 C ATOM 427 CG GLN A 27 22.475 12.287 -5.044 1.00 43.24 C ATOM 428 CD GLN A 27 21.673 13.564 -5.202 1.00 23.04 C ATOM 429 OE1 GLN A 27 20.570 13.687 -4.669 1.00 53.14 O ATOM 430 NE2 GLN A 27 22.225 14.524 -5.935 1.00 61.52 N ATOM 0 H GLN A 27 20.514 8.983 -4.031 1.00 11.30 H new ATOM 0 HA GLN A 27 22.500 9.607 -5.879 1.00 34.42 H new ATOM 0 HB2 GLN A 27 20.686 11.121 -5.184 1.00 1.54 H new ATOM 0 HB3 GLN A 27 21.354 11.220 -3.567 1.00 1.54 H new ATOM 0 HG2 GLN A 27 23.261 12.445 -4.306 1.00 43.24 H new ATOM 0 HG3 GLN A 27 22.967 12.052 -5.988 1.00 43.24 H new ATOM 0 HE21 GLN A 27 23.142 14.379 -6.358 1.00 61.52 H new ATOM 0 HE22 GLN A 27 21.732 15.406 -6.075 1.00 61.52 H new ATOM 439 N GLY A 28 23.611 9.153 -2.865 1.00 74.14 N ATOM 440 CA GLY A 28 24.819 9.072 -2.066 1.00 61.52 C ATOM 441 C GLY A 28 25.078 7.671 -1.548 1.00 23.21 C ATOM 442 O GLY A 28 25.741 7.492 -0.527 1.00 32.21 O ATOM 0 H GLY A 28 22.782 8.747 -2.431 1.00 74.14 H new ATOM 0 HA2 GLY A 28 25.670 9.398 -2.665 1.00 61.52 H new ATOM 0 HA3 GLY A 28 24.740 9.759 -1.223 1.00 61.52 H new ATOM 446 N GLY A 29 24.553 6.674 -2.253 1.00 73.42 N ATOM 447 CA GLY A 29 24.740 5.295 -1.842 1.00 23.42 C ATOM 448 C GLY A 29 25.778 4.576 -2.680 1.00 64.42 C ATOM 449 O GLY A 29 26.551 5.193 -3.414 1.00 75.43 O ATOM 0 H GLY A 29 24.001 6.797 -3.102 1.00 73.42 H new ATOM 0 HA2 GLY A 29 25.041 5.269 -0.795 1.00 23.42 H new ATOM 0 HA3 GLY A 29 23.790 4.766 -1.913 1.00 23.42 H new ATOM 453 N PRO A 30 25.807 3.239 -2.575 1.00 22.32 N ATOM 454 CA PRO A 30 26.755 2.406 -3.321 1.00 50.03 C ATOM 455 C PRO A 30 26.451 2.380 -4.815 1.00 64.44 C ATOM 456 O PRO A 30 27.274 1.938 -5.618 1.00 3.42 O ATOM 457 CB PRO A 30 26.562 1.015 -2.712 1.00 11.32 C ATOM 458 CG PRO A 30 25.173 1.027 -2.174 1.00 74.11 C ATOM 459 CD PRO A 30 24.916 2.437 -1.719 1.00 45.11 C ATOM 0 HA PRO A 30 27.775 2.781 -3.244 1.00 50.03 H new ATOM 0 HB2 PRO A 30 26.690 0.234 -3.461 1.00 11.32 H new ATOM 0 HB3 PRO A 30 27.290 0.823 -1.924 1.00 11.32 H new ATOM 0 HG2 PRO A 30 24.456 0.727 -2.938 1.00 74.11 H new ATOM 0 HG3 PRO A 30 25.069 0.325 -1.347 1.00 74.11 H new ATOM 0 HD2 PRO A 30 23.871 2.718 -1.852 1.00 45.11 H new ATOM 0 HD3 PRO A 30 25.149 2.567 -0.662 1.00 45.11 H new ATOM 467 N ARG A 31 25.266 2.855 -5.182 1.00 73.12 N ATOM 468 CA ARG A 31 24.854 2.885 -6.580 1.00 71.24 C ATOM 469 C ARG A 31 24.969 4.295 -7.151 1.00 43.21 C ATOM 470 O ARG A 31 26.065 4.848 -7.248 1.00 11.41 O ATOM 471 CB ARG A 31 23.416 2.382 -6.721 1.00 51.24 C ATOM 472 CG ARG A 31 23.151 1.654 -8.029 1.00 32.21 C ATOM 473 CD ARG A 31 23.739 0.252 -8.015 1.00 22.44 C ATOM 474 NE ARG A 31 23.509 -0.451 -9.274 1.00 65.21 N ATOM 475 CZ ARG A 31 23.959 -1.676 -9.525 1.00 43.40 C ATOM 476 NH1 ARG A 31 24.659 -2.329 -8.608 1.00 32.41 N ATOM 477 NH2 ARG A 31 23.709 -2.249 -10.695 1.00 42.34 N ATOM 0 H ARG A 31 24.574 3.225 -4.530 1.00 73.12 H new ATOM 0 HA ARG A 31 25.518 2.229 -7.142 1.00 71.24 H new ATOM 0 HB2 ARG A 31 23.191 1.713 -5.890 1.00 51.24 H new ATOM 0 HB3 ARG A 31 22.734 3.229 -6.642 1.00 51.24 H new ATOM 0 HG2 ARG A 31 22.077 1.597 -8.204 1.00 32.21 H new ATOM 0 HG3 ARG A 31 23.579 2.221 -8.856 1.00 32.21 H new ATOM 0 HD2 ARG A 31 24.810 0.310 -7.823 1.00 22.44 H new ATOM 0 HD3 ARG A 31 23.299 -0.317 -7.196 1.00 22.44 H new ATOM 0 HE ARG A 31 22.974 0.024 -10.001 1.00 65.21 H new ATOM 0 HH11 ARG A 31 24.853 -1.891 -7.707 1.00 32.41 H new ATOM 0 HH12 ARG A 31 25.003 -3.269 -8.803 1.00 32.41 H new ATOM 0 HH21 ARG A 31 23.171 -1.749 -11.403 1.00 42.34 H new ATOM 0 HH22 ARG A 31 24.055 -3.189 -10.887 1.00 42.34 H new TER 491 ARG A 31