USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.14 K(o=-0.14,f=-2.2!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0363 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -131:sc= -0.263! (180deg=-2.06!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -163:sc= -19.7! (180deg=-20.6!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -3.71! C(o=-3.7!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -14.121 12.945 -3.948 1.00 0.00 N ATOM 2 CA PRO A 1 -14.707 11.650 -3.678 1.00 0.00 C ATOM 3 C PRO A 1 -14.872 11.467 -2.176 1.00 0.00 C ATOM 4 O PRO A 1 -14.264 12.191 -1.390 1.00 0.00 O ATOM 5 CB PRO A 1 -13.709 10.642 -4.246 1.00 0.00 C ATOM 6 CG PRO A 1 -12.373 11.367 -4.093 1.00 0.00 C ATOM 7 CD PRO A 1 -12.745 12.820 -4.379 1.00 0.00 C ATOM 0 H2 PRO A 1 -14.166 13.523 -3.109 1.00 0.00 H new ATOM 0 H3 PRO A 1 -14.663 13.423 -4.668 1.00 0.00 H new ATOM 0 HA PRO A 1 -15.695 11.530 -4.124 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -13.725 9.702 -3.694 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -13.923 10.404 -5.288 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -11.958 11.245 -3.092 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -11.627 10.994 -4.795 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -12.097 13.508 -3.836 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -12.640 13.053 -5.439 1.00 0.00 H new ATOM 15 N PRO A 2 -15.699 10.497 -1.779 1.00 0.00 N ATOM 16 CA PRO A 2 -15.978 10.179 -0.395 1.00 0.00 C ATOM 17 C PRO A 2 -14.767 9.499 0.227 1.00 0.00 C ATOM 18 O PRO A 2 -13.661 9.589 -0.303 1.00 0.00 O ATOM 19 CB PRO A 2 -17.173 9.230 -0.444 1.00 0.00 C ATOM 20 CG PRO A 2 -16.986 8.520 -1.784 1.00 0.00 C ATOM 21 CD PRO A 2 -16.429 9.628 -2.675 1.00 0.00 C ATOM 0 HA PRO A 2 -16.192 11.062 0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -17.167 8.528 0.390 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -18.120 9.769 -0.400 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -16.297 7.679 -1.704 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.927 8.126 -2.168 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.778 9.222 -3.449 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -17.230 10.167 -3.182 1.00 0.00 H new ATOM 29 N LEU A 3 -14.976 8.818 1.356 1.00 0.00 N ATOM 30 CA LEU A 3 -13.903 8.128 2.044 1.00 0.00 C ATOM 31 C LEU A 3 -14.474 7.003 2.895 1.00 0.00 C ATOM 32 O LEU A 3 -14.323 7.006 4.115 1.00 0.00 O ATOM 33 CB LEU A 3 -13.133 9.122 2.909 1.00 0.00 C ATOM 34 CG LEU A 3 -14.040 10.297 3.263 1.00 0.00 C ATOM 35 CD1 LEU A 3 -14.109 11.261 2.082 1.00 0.00 C ATOM 36 CD2 LEU A 3 -15.440 9.781 3.582 1.00 0.00 C ATOM 0 H LEU A 3 -15.886 8.735 1.808 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.219 7.694 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.781 8.634 3.818 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.251 9.477 2.376 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.638 10.817 4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.757 12.100 2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.109 11.630 1.855 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.511 10.742 1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.088 10.620 3.835 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.843 9.260 2.713 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.391 9.093 4.426 1.00 0.00 H new ATOM 48 N SER A 4 -15.132 6.039 2.248 1.00 0.00 N ATOM 49 CA SER A 4 -15.720 4.914 2.947 1.00 0.00 C ATOM 50 C SER A 4 -16.256 3.904 1.943 1.00 0.00 C ATOM 51 O SER A 4 -17.134 3.107 2.268 1.00 0.00 O ATOM 52 CB SER A 4 -16.835 5.411 3.862 1.00 0.00 C ATOM 53 OG SER A 4 -16.834 4.660 5.056 1.00 0.00 O ATOM 0 H SER A 4 -15.267 6.023 1.237 1.00 0.00 H new ATOM 0 HA SER A 4 -14.961 4.423 3.555 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.693 6.468 4.085 1.00 0.00 H new ATOM 0 HB3 SER A 4 -17.799 5.318 3.362 1.00 0.00 H new ATOM 0 HG SER A 4 -17.549 4.980 5.644 1.00 0.00 H new ATOM 59 N GLN A 5 -15.725 3.938 0.718 1.00 0.00 N ATOM 60 CA GLN A 5 -16.152 3.027 -0.325 1.00 0.00 C ATOM 61 C GLN A 5 -15.423 3.349 -1.622 1.00 0.00 C ATOM 62 O GLN A 5 -14.973 2.446 -2.324 1.00 0.00 O ATOM 63 CB GLN A 5 -17.662 3.143 -0.511 1.00 0.00 C ATOM 64 CG GLN A 5 -18.294 1.756 -0.426 1.00 0.00 C ATOM 65 CD GLN A 5 -19.512 1.658 -1.333 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.954 2.659 -1.893 1.00 0.00 O ATOM 67 NE2 GLN A 5 -20.056 0.447 -1.476 1.00 0.00 N ATOM 0 H GLN A 5 -14.997 4.592 0.432 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.910 2.003 -0.041 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -18.084 3.794 0.254 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -17.886 3.598 -1.476 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.562 1.000 -0.711 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -18.584 1.547 0.604 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.653 -0.354 -0.990 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.875 0.323 -2.071 1.00 0.00 H new ATOM 76 N GLU A 6 -15.305 4.640 -1.939 1.00 0.00 N ATOM 77 CA GLU A 6 -14.630 5.070 -3.147 1.00 0.00 C ATOM 78 C GLU A 6 -13.350 4.270 -3.340 1.00 0.00 C ATOM 79 O GLU A 6 -13.169 3.621 -4.368 1.00 0.00 O ATOM 80 CB GLU A 6 -14.325 6.563 -3.054 1.00 0.00 C ATOM 81 CG GLU A 6 -14.044 7.112 -4.449 1.00 0.00 C ATOM 82 CD GLU A 6 -12.555 7.072 -4.759 1.00 0.00 C ATOM 83 OE1 GLU A 6 -11.780 7.500 -3.877 1.00 0.00 O ATOM 84 OE2 GLU A 6 -12.220 6.614 -5.873 1.00 0.00 O ATOM 0 H GLU A 6 -15.672 5.402 -1.368 1.00 0.00 H new ATOM 0 HA GLU A 6 -15.275 4.896 -4.008 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.168 7.090 -2.607 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.465 6.730 -2.406 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.590 6.528 -5.190 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.407 8.137 -4.520 1.00 0.00 H new ATOM 91 N THR A 7 -12.460 4.315 -2.346 1.00 0.00 N ATOM 92 CA THR A 7 -11.205 3.593 -2.414 1.00 0.00 C ATOM 93 C THR A 7 -11.369 2.211 -1.799 1.00 0.00 C ATOM 94 O THR A 7 -11.774 1.270 -2.479 1.00 0.00 O ATOM 95 CB THR A 7 -10.124 4.385 -1.684 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.643 5.635 -1.289 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.934 4.599 -2.615 1.00 0.00 C ATOM 0 H THR A 7 -12.593 4.847 -1.486 1.00 0.00 H new ATOM 0 HA THR A 7 -10.908 3.471 -3.456 1.00 0.00 H new ATOM 0 HB THR A 7 -9.801 3.831 -0.803 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.950 6.143 -0.819 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.162 5.165 -2.094 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.532 3.633 -2.920 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.257 5.153 -3.497 1.00 0.00 H new ATOM 105 N PHE A 8 -11.052 2.089 -0.508 1.00 0.00 N ATOM 106 CA PHE A 8 -11.166 0.824 0.189 1.00 0.00 C ATOM 107 C PHE A 8 -11.514 -0.281 -0.798 1.00 0.00 C ATOM 108 O PHE A 8 -10.737 -1.215 -0.986 1.00 0.00 O ATOM 109 CB PHE A 8 -12.234 0.937 1.274 1.00 0.00 C ATOM 110 CG PHE A 8 -12.234 2.270 1.983 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.337 3.455 1.245 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.130 2.321 3.378 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.335 4.691 1.902 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.129 3.557 4.035 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.231 4.742 3.297 1.00 0.00 C ATOM 0 H PHE A 8 -10.714 2.859 0.070 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.214 0.576 0.658 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.214 0.773 0.826 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.081 0.145 2.007 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.418 3.416 0.169 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.051 1.407 3.947 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.414 5.605 1.333 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.050 3.596 5.111 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.229 5.696 3.804 1.00 0.00 H new ATOM 125 N SER A 9 -12.684 -0.172 -1.430 1.00 0.00 N ATOM 126 CA SER A 9 -13.126 -1.160 -2.394 1.00 0.00 C ATOM 127 C SER A 9 -11.928 -1.719 -3.148 1.00 0.00 C ATOM 128 O SER A 9 -11.676 -2.921 -3.114 1.00 0.00 O ATOM 129 CB SER A 9 -14.121 -0.519 -3.358 1.00 0.00 C ATOM 130 OG SER A 9 -14.742 -1.524 -4.128 1.00 0.00 O ATOM 0 H SER A 9 -13.339 0.596 -1.285 1.00 0.00 H new ATOM 0 HA SER A 9 -13.619 -1.983 -1.877 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.871 0.044 -2.803 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.608 0.189 -4.009 1.00 0.00 H new ATOM 0 HG SER A 9 -15.382 -1.114 -4.746 1.00 0.00 H new ATOM 136 N ASP A 10 -11.187 -0.841 -3.829 1.00 0.00 N ATOM 137 CA ASP A 10 -10.021 -1.250 -4.586 1.00 0.00 C ATOM 138 C ASP A 10 -8.757 -0.885 -3.821 1.00 0.00 C ATOM 139 O ASP A 10 -7.692 -1.440 -4.080 1.00 0.00 O ATOM 140 CB ASP A 10 -10.041 -0.573 -5.954 1.00 0.00 C ATOM 141 CG ASP A 10 -9.157 -1.319 -6.943 1.00 0.00 C ATOM 142 OD1 ASP A 10 -9.470 -2.501 -7.204 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.184 -0.694 -7.418 1.00 0.00 O ATOM 0 H ASP A 10 -11.382 0.159 -3.866 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.035 -2.330 -4.730 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.063 -0.535 -6.331 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.698 0.457 -5.859 1.00 0.00 H new ATOM 148 N LEU A 11 -8.877 0.052 -2.877 1.00 0.00 N ATOM 149 CA LEU A 11 -7.746 0.485 -2.082 1.00 0.00 C ATOM 150 C LEU A 11 -7.292 -0.646 -1.170 1.00 0.00 C ATOM 151 O LEU A 11 -6.226 -1.223 -1.376 1.00 0.00 O ATOM 152 CB LEU A 11 -8.140 1.712 -1.265 1.00 0.00 C ATOM 153 CG LEU A 11 -6.904 2.567 -1.002 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.231 3.629 0.043 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.772 1.680 -0.490 1.00 0.00 C ATOM 0 H LEU A 11 -9.754 0.522 -2.651 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.917 0.751 -2.738 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.890 2.293 -1.801 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.590 1.404 -0.321 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.595 3.053 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.348 4.239 0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.039 4.263 -0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.541 3.145 0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.888 2.290 -0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.081 1.194 0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.537 0.922 -1.237 1.00 0.00 H new ATOM 167 N TRP A 12 -8.104 -0.964 -0.159 1.00 0.00 N ATOM 168 CA TRP A 12 -7.780 -2.025 0.773 1.00 0.00 C ATOM 169 C TRP A 12 -7.411 -3.290 0.011 1.00 0.00 C ATOM 170 O TRP A 12 -6.510 -4.021 0.416 1.00 0.00 O ATOM 171 CB TRP A 12 -8.972 -2.275 1.692 1.00 0.00 C ATOM 172 CG TRP A 12 -9.607 -3.621 1.548 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.876 -3.847 1.144 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.029 -4.939 1.799 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.121 -5.203 1.128 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.014 -5.925 1.525 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.773 -5.401 2.232 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.769 -7.293 1.670 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.516 -6.771 2.382 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.509 -7.718 2.103 1.00 0.00 C ATOM 0 H TRP A 12 -8.991 -0.496 0.028 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.924 -1.730 1.381 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.648 -2.151 2.725 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.726 -1.511 1.501 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.589 -3.082 0.875 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.011 -5.621 0.856 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.993 -4.688 2.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.543 -8.013 1.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.543 -7.099 2.716 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.303 -8.771 2.222 1.00 0.00 H new ATOM 191 N LYS A 13 -8.111 -3.547 -1.096 1.00 0.00 N ATOM 192 CA LYS A 13 -7.854 -4.720 -1.906 1.00 0.00 C ATOM 193 C LYS A 13 -6.520 -4.571 -2.624 1.00 0.00 C ATOM 194 O LYS A 13 -5.827 -5.558 -2.863 1.00 0.00 O ATOM 195 CB LYS A 13 -8.990 -4.904 -2.909 1.00 0.00 C ATOM 196 CG LYS A 13 -9.334 -6.386 -3.021 1.00 0.00 C ATOM 197 CD LYS A 13 -8.345 -7.069 -3.963 1.00 0.00 C ATOM 198 CE LYS A 13 -8.050 -8.478 -3.456 1.00 0.00 C ATOM 199 NZ LYS A 13 -7.201 -9.213 -4.406 1.00 0.00 N ATOM 0 H LYS A 13 -8.861 -2.951 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.803 -5.602 -1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.866 -4.339 -2.590 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.696 -4.513 -3.883 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.298 -6.854 -2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.351 -6.507 -3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.757 -7.113 -4.971 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.423 -6.491 -4.021 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.554 -8.423 -2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.985 -9.017 -3.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.015 -10.168 -4.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.687 -9.284 -5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.300 -8.708 -4.529 1.00 0.00 H new ATOM 213 N LEU A 14 -6.161 -3.332 -2.969 1.00 0.00 N ATOM 214 CA LEU A 14 -4.915 -3.060 -3.656 1.00 0.00 C ATOM 215 C LEU A 14 -3.747 -3.232 -2.696 1.00 0.00 C ATOM 216 O LEU A 14 -2.703 -3.760 -3.072 1.00 0.00 O ATOM 217 CB LEU A 14 -4.945 -1.643 -4.222 1.00 0.00 C ATOM 218 CG LEU A 14 -5.564 -1.665 -5.616 1.00 0.00 C ATOM 219 CD1 LEU A 14 -4.500 -1.312 -6.651 1.00 0.00 C ATOM 220 CD2 LEU A 14 -6.114 -3.059 -5.906 1.00 0.00 C ATOM 0 H LEU A 14 -6.725 -2.504 -2.779 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.789 -3.764 -4.479 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.522 -0.990 -3.567 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.935 -1.237 -4.268 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.374 -0.937 -5.666 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.942 -1.328 -7.647 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.107 -0.317 -6.444 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.690 -2.039 -6.602 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.557 -3.076 -6.902 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.304 -3.787 -5.856 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.874 -3.311 -5.167 1.00 0.00 H new ATOM 232 N LEU A 15 -3.925 -2.783 -1.451 1.00 0.00 N ATOM 233 CA LEU A 15 -2.888 -2.889 -0.444 1.00 0.00 C ATOM 234 C LEU A 15 -2.660 -4.352 -0.089 1.00 0.00 C ATOM 235 O LEU A 15 -1.697 -4.683 0.599 1.00 0.00 O ATOM 236 CB LEU A 15 -3.295 -2.091 0.791 1.00 0.00 C ATOM 237 CG LEU A 15 -2.550 -0.760 0.805 1.00 0.00 C ATOM 238 CD1 LEU A 15 -2.616 -0.125 -0.581 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.196 0.174 1.824 1.00 0.00 C ATOM 0 H LEU A 15 -4.785 -2.342 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.956 -2.481 -0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.371 -1.918 0.787 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.067 -2.657 1.694 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.508 -0.930 1.077 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.084 0.826 -0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.154 -0.792 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.657 0.045 -0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.664 1.125 1.834 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.238 0.344 1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.148 -0.279 2.814 1.00 0.00 H new ATOM 251 N LYS A 16 -3.549 -5.228 -0.562 1.00 0.00 N ATOM 252 CA LYS A 16 -3.439 -6.648 -0.292 1.00 0.00 C ATOM 253 C LYS A 16 -2.250 -7.227 -1.046 1.00 0.00 C ATOM 254 O LYS A 16 -2.099 -8.444 -1.129 1.00 0.00 O ATOM 255 CB LYS A 16 -4.732 -7.345 -0.706 1.00 0.00 C ATOM 256 CG LYS A 16 -5.163 -8.311 0.394 1.00 0.00 C ATOM 257 CD LYS A 16 -4.423 -9.635 0.228 1.00 0.00 C ATOM 258 CE LYS A 16 -5.416 -10.789 0.331 1.00 0.00 C ATOM 259 NZ LYS A 16 -5.613 -11.435 -0.976 1.00 0.00 N ATOM 0 H LYS A 16 -4.353 -4.970 -1.135 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.280 -6.808 0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.514 -6.607 -0.884 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.584 -7.885 -1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.949 -7.883 1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.239 -8.476 0.347 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.916 -9.662 -0.737 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.654 -9.733 0.995 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.053 -11.522 1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.371 -10.419 0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.293 -12.216 -0.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.981 -10.739 -1.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.705 -11.807 -1.320 1.00 0.00 H new ATOM 273 N LYS A 17 -1.405 -6.352 -1.595 1.00 0.00 N ATOM 274 CA LYS A 17 -0.237 -6.781 -2.336 1.00 0.00 C ATOM 275 C LYS A 17 0.722 -5.612 -2.515 1.00 0.00 C ATOM 276 O LYS A 17 1.937 -5.792 -2.481 1.00 0.00 O ATOM 277 CB LYS A 17 -0.670 -7.336 -3.690 1.00 0.00 C ATOM 278 CG LYS A 17 0.334 -6.911 -4.758 1.00 0.00 C ATOM 279 CD LYS A 17 0.248 -5.402 -4.966 1.00 0.00 C ATOM 280 CE LYS A 17 0.134 -5.099 -6.458 1.00 0.00 C ATOM 281 NZ LYS A 17 0.391 -3.677 -6.729 1.00 0.00 N ATOM 0 H LYS A 17 -1.516 -5.340 -1.535 1.00 0.00 H new ATOM 0 HA LYS A 17 0.279 -7.566 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.732 -8.423 -3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.665 -6.970 -3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.343 -7.190 -4.455 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.127 -7.430 -5.694 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.615 -5.000 -4.435 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.132 -4.916 -4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.844 -5.712 -7.012 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.862 -5.366 -6.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.363 -3.297 -7.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.411 -3.151 -5.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.307 -3.575 -7.211 1.00 0.00 H new ATOM 295 N TRP A 18 0.172 -4.410 -2.705 1.00 0.00 N ATOM 296 CA TRP A 18 0.983 -3.223 -2.886 1.00 0.00 C ATOM 297 C TRP A 18 1.645 -2.842 -1.569 1.00 0.00 C ATOM 298 O TRP A 18 2.833 -2.529 -1.536 1.00 0.00 O ATOM 299 CB TRP A 18 0.107 -2.084 -3.400 1.00 0.00 C ATOM 300 CG TRP A 18 0.764 -1.186 -4.398 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.397 -1.056 -5.692 1.00 0.00 C ATOM 302 CD2 TRP A 18 1.900 -0.287 -4.214 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.221 -0.144 -6.317 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.169 0.362 -5.450 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.731 0.046 -3.130 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.203 1.289 -5.603 1.00 0.00 C ATOM 307 CZ3 TRP A 18 3.772 0.976 -3.273 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.010 1.597 -4.504 1.00 0.00 C ATOM 0 H TRP A 18 -0.834 -4.242 -2.736 1.00 0.00 H new ATOM 0 HA TRP A 18 1.766 -3.422 -3.618 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.790 -2.510 -3.851 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.218 -1.483 -2.551 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.417 -1.585 -6.164 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.140 0.124 -7.298 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.565 -0.422 -2.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.377 1.762 -6.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.396 1.215 -2.424 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.814 2.311 -4.605 1.00 0.00 H new ATOM 319 N LYS A 19 0.872 -2.869 -0.481 1.00 0.00 N ATOM 320 CA LYS A 19 1.387 -2.528 0.830 1.00 0.00 C ATOM 321 C LYS A 19 2.470 -3.517 1.235 1.00 0.00 C ATOM 322 O LYS A 19 3.522 -3.121 1.731 1.00 0.00 O ATOM 323 CB LYS A 19 0.244 -2.533 1.841 1.00 0.00 C ATOM 324 CG LYS A 19 0.521 -3.582 2.914 1.00 0.00 C ATOM 325 CD LYS A 19 -0.533 -3.478 4.013 1.00 0.00 C ATOM 326 CE LYS A 19 0.124 -3.703 5.372 1.00 0.00 C ATOM 327 NZ LYS A 19 0.401 -5.131 5.593 1.00 0.00 N ATOM 0 H LYS A 19 -0.115 -3.126 -0.491 1.00 0.00 H new ATOM 0 HA LYS A 19 1.827 -1.531 0.803 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.143 -1.548 2.297 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.699 -2.750 1.339 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.506 -4.579 2.475 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.516 -3.434 3.334 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.008 -2.497 3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.318 -4.217 3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.053 -3.135 5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.528 -3.329 6.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.848 -5.258 6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.490 -5.667 5.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.041 -5.479 4.851 1.00 0.00 H new ATOM 341 N MET A 20 2.210 -4.809 1.022 1.00 0.00 N ATOM 342 CA MET A 20 3.163 -5.845 1.367 1.00 0.00 C ATOM 343 C MET A 20 4.581 -5.345 1.133 1.00 0.00 C ATOM 344 O MET A 20 5.475 -5.606 1.934 1.00 0.00 O ATOM 345 CB MET A 20 2.885 -7.090 0.530 1.00 0.00 C ATOM 346 CG MET A 20 4.076 -8.041 0.620 1.00 0.00 C ATOM 347 SD MET A 20 4.790 -8.478 -0.984 1.00 0.00 S ATOM 348 CE MET A 20 5.221 -6.820 -1.570 1.00 0.00 C ATOM 0 H MET A 20 1.343 -5.155 0.611 1.00 0.00 H new ATOM 0 HA MET A 20 3.060 -6.100 2.422 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.982 -7.586 0.886 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.707 -6.811 -0.508 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.848 -7.582 1.237 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.762 -8.953 1.127 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.392 -6.847 -2.646 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.404 -6.132 -1.349 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.127 -6.481 -1.068 1.00 0.00 H new ATOM 358 N ARG A 21 4.784 -4.621 0.029 1.00 0.00 N ATOM 359 CA ARG A 21 6.089 -4.088 -0.307 1.00 0.00 C ATOM 360 C ARG A 21 6.202 -2.653 0.186 1.00 0.00 C ATOM 361 O ARG A 21 7.272 -2.224 0.613 1.00 0.00 O ATOM 362 CB ARG A 21 6.293 -4.158 -1.817 1.00 0.00 C ATOM 363 CG ARG A 21 7.532 -4.993 -2.125 1.00 0.00 C ATOM 364 CD ARG A 21 7.354 -5.691 -3.471 1.00 0.00 C ATOM 365 NE ARG A 21 7.625 -7.124 -3.360 1.00 0.00 N ATOM 366 CZ ARG A 21 8.860 -7.619 -3.197 1.00 0.00 C ATOM 367 NH1 ARG A 21 9.910 -6.790 -3.128 1.00 0.00 N ATOM 368 NH2 ARG A 21 9.044 -8.943 -3.102 1.00 0.00 N ATOM 0 H ARG A 21 4.052 -4.395 -0.644 1.00 0.00 H new ATOM 0 HA ARG A 21 6.864 -4.681 0.179 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.417 -4.599 -2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.407 -3.154 -2.226 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.416 -4.356 -2.148 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.691 -5.731 -1.339 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.337 -5.537 -3.833 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.025 -5.247 -4.206 1.00 0.00 H new ATOM 0 HE ARG A 21 6.841 -7.774 -3.409 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.770 -5.782 -3.199 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.850 -7.167 -3.004 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.244 -9.574 -3.154 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.984 -9.320 -2.978 1.00 0.00 H new ATOM 382 N ARG A 22 5.094 -1.911 0.127 1.00 0.00 N ATOM 383 CA ARG A 22 5.075 -0.530 0.566 1.00 0.00 C ATOM 384 C ARG A 22 5.013 -0.472 2.085 1.00 0.00 C ATOM 385 O ARG A 22 4.459 0.468 2.651 1.00 0.00 O ATOM 386 CB ARG A 22 3.874 0.182 -0.051 1.00 0.00 C ATOM 387 CG ARG A 22 4.157 1.679 -0.134 1.00 0.00 C ATOM 388 CD ARG A 22 3.685 2.357 1.150 1.00 0.00 C ATOM 389 NE ARG A 22 2.527 1.665 1.715 1.00 0.00 N ATOM 390 CZ ARG A 22 1.267 1.953 1.364 1.00 0.00 C ATOM 391 NH1 ARG A 22 1.025 2.911 0.458 1.00 0.00 N ATOM 392 NH2 ARG A 22 0.247 1.284 1.919 1.00 0.00 N ATOM 0 H ARG A 22 4.199 -2.253 -0.223 1.00 0.00 H new ATOM 0 HA ARG A 22 5.986 -0.028 0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.673 -0.217 -1.045 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.983 0.002 0.550 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.224 1.851 -0.278 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.646 2.110 -0.995 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.496 2.369 1.878 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.427 3.396 0.943 1.00 0.00 H new ATOM 0 HE ARG A 22 2.686 0.932 2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.801 3.421 0.036 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.065 3.130 0.191 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.430 0.555 2.609 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.713 1.503 1.652 1.00 0.00 H new ATOM 406 N ASN A 23 5.584 -1.482 2.747 1.00 0.00 N ATOM 407 CA ASN A 23 5.591 -1.539 4.195 1.00 0.00 C ATOM 408 C ASN A 23 6.869 -2.206 4.682 1.00 0.00 C ATOM 409 O ASN A 23 6.949 -2.635 5.831 1.00 0.00 O ATOM 410 CB ASN A 23 4.363 -2.306 4.677 1.00 0.00 C ATOM 411 CG ASN A 23 3.670 -1.563 5.811 1.00 0.00 C ATOM 412 OD1 ASN A 23 3.858 -1.895 6.979 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.867 -0.554 5.463 1.00 0.00 N ATOM 0 H ASN A 23 6.047 -2.270 2.293 1.00 0.00 H new ATOM 0 HA ASN A 23 5.557 -0.528 4.602 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.668 -2.445 3.849 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.659 -3.299 5.015 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.377 -0.021 6.182 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.743 -0.317 4.479 1.00 0.00 H new ATOM 420 N GLN A 24 7.871 -2.291 3.804 1.00 0.00 N ATOM 421 CA GLN A 24 9.138 -2.905 4.148 1.00 0.00 C ATOM 422 C GLN A 24 10.276 -2.161 3.463 1.00 0.00 C ATOM 423 O GLN A 24 10.622 -1.050 3.860 1.00 0.00 O ATOM 424 CB GLN A 24 9.121 -4.372 3.728 1.00 0.00 C ATOM 425 CG GLN A 24 8.140 -5.142 4.607 1.00 0.00 C ATOM 426 CD GLN A 24 8.651 -6.548 4.887 1.00 0.00 C ATOM 427 OE1 GLN A 24 9.341 -6.774 5.878 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.309 -7.494 4.009 1.00 0.00 N ATOM 0 H GLN A 24 7.821 -1.938 2.848 1.00 0.00 H new ATOM 0 HA GLN A 24 9.292 -2.850 5.226 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.832 -4.458 2.681 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.120 -4.799 3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.993 -4.610 5.547 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.169 -5.195 4.115 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.734 -7.256 3.201 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.623 -8.455 4.146 1.00 0.00 H new ATOM 437 N PHE A 25 10.856 -2.775 2.429 1.00 0.00 N ATOM 438 CA PHE A 25 11.949 -2.167 1.697 1.00 0.00 C ATOM 439 C PHE A 25 11.480 -0.871 1.050 1.00 0.00 C ATOM 440 O PHE A 25 12.271 -0.161 0.434 1.00 0.00 O ATOM 441 CB PHE A 25 12.458 -3.145 0.641 1.00 0.00 C ATOM 442 CG PHE A 25 12.671 -2.513 -0.713 1.00 0.00 C ATOM 443 CD1 PHE A 25 11.624 -1.820 -1.334 1.00 0.00 C ATOM 444 CD2 PHE A 25 13.912 -2.623 -1.350 1.00 0.00 C ATOM 445 CE1 PHE A 25 11.820 -1.236 -2.591 1.00 0.00 C ATOM 446 CE2 PHE A 25 14.108 -2.038 -2.607 1.00 0.00 C ATOM 447 CZ PHE A 25 13.062 -1.345 -3.228 1.00 0.00 C ATOM 0 H PHE A 25 10.580 -3.695 2.086 1.00 0.00 H new ATOM 0 HA PHE A 25 12.765 -1.933 2.381 1.00 0.00 H new ATOM 0 HB2 PHE A 25 13.398 -3.579 0.982 1.00 0.00 H new ATOM 0 HB3 PHE A 25 11.746 -3.964 0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.666 -1.736 -0.843 1.00 0.00 H new ATOM 0 HD2 PHE A 25 14.719 -3.159 -0.872 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.013 -0.701 -3.070 1.00 0.00 H new ATOM 0 HE2 PHE A 25 15.066 -2.121 -3.098 1.00 0.00 H new ATOM 0 HZ PHE A 25 13.213 -0.895 -4.198 1.00 0.00 H new ATOM 457 N TRP A 26 10.188 -0.564 1.192 1.00 0.00 N ATOM 458 CA TRP A 26 9.626 0.644 0.623 1.00 0.00 C ATOM 459 C TRP A 26 9.868 1.820 1.559 1.00 0.00 C ATOM 460 O TRP A 26 10.716 2.667 1.290 1.00 0.00 O ATOM 461 CB TRP A 26 8.133 0.444 0.379 1.00 0.00 C ATOM 462 CG TRP A 26 7.756 0.188 -1.045 1.00 0.00 C ATOM 463 CD1 TRP A 26 7.613 -1.032 -1.606 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.470 1.151 -2.105 1.00 0.00 C ATOM 465 NE1 TRP A 26 7.261 -0.892 -2.932 1.00 0.00 N ATOM 466 CE2 TRP A 26 7.159 0.436 -3.293 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.442 2.554 -2.184 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.838 1.077 -4.493 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.121 3.207 -3.383 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.820 2.474 -4.536 1.00 0.00 C ATOM 0 H TRP A 26 9.518 -1.142 1.699 1.00 0.00 H new ATOM 0 HA TRP A 26 10.111 0.860 -0.329 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.789 -0.393 0.987 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.601 1.330 0.727 1.00 0.00 H new ATOM 0 HD1 TRP A 26 7.753 -1.973 -1.095 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.096 -1.673 -3.567 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.672 3.140 -1.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.607 0.500 -5.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.106 4.286 -3.417 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.575 2.985 -5.455 1.00 0.00 H new ATOM 481 N VAL A 27 9.117 1.868 2.663 1.00 0.00 N ATOM 482 CA VAL A 27 9.252 2.936 3.632 1.00 0.00 C ATOM 483 C VAL A 27 10.631 3.569 3.513 1.00 0.00 C ATOM 484 O VAL A 27 10.769 4.786 3.620 1.00 0.00 O ATOM 485 CB VAL A 27 9.032 2.379 5.036 1.00 0.00 C ATOM 486 CG1 VAL A 27 7.752 1.547 5.058 1.00 0.00 C ATOM 487 CG2 VAL A 27 10.217 1.499 5.425 1.00 0.00 C ATOM 0 H VAL A 27 8.409 1.173 2.900 1.00 0.00 H new ATOM 0 HA VAL A 27 8.503 3.704 3.439 1.00 0.00 H new ATOM 0 HB VAL A 27 8.943 3.203 5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.594 1.149 6.060 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.905 2.174 4.779 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.841 0.723 4.350 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.061 1.101 6.428 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.306 0.675 4.717 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.131 2.092 5.409 1.00 0.00 H new ATOM 497 N LYS A 28 11.653 2.740 3.291 1.00 0.00 N ATOM 498 CA LYS A 28 13.013 3.223 3.159 1.00 0.00 C ATOM 499 C LYS A 28 13.148 4.049 1.887 1.00 0.00 C ATOM 500 O LYS A 28 13.804 5.088 1.886 1.00 0.00 O ATOM 501 CB LYS A 28 13.974 2.038 3.137 1.00 0.00 C ATOM 502 CG LYS A 28 14.121 1.477 4.549 1.00 0.00 C ATOM 503 CD LYS A 28 15.097 2.342 5.341 1.00 0.00 C ATOM 504 CE LYS A 28 14.762 2.256 6.827 1.00 0.00 C ATOM 505 NZ LYS A 28 15.348 3.386 7.566 1.00 0.00 N ATOM 0 H LYS A 28 11.555 1.729 3.200 1.00 0.00 H new ATOM 0 HA LYS A 28 13.259 3.859 4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.601 1.266 2.464 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.946 2.351 2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.151 1.456 5.046 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.481 0.449 4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.120 2.007 5.168 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.039 3.377 5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.680 2.252 6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.137 1.317 7.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.106 3.304 8.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.382 3.374 7.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.971 4.279 7.191 1.00 0.00 H new ATOM 519 N VAL A 29 12.523 3.584 0.803 1.00 0.00 N ATOM 520 CA VAL A 29 12.575 4.279 -0.467 1.00 0.00 C ATOM 521 C VAL A 29 12.223 5.746 -0.266 1.00 0.00 C ATOM 522 O VAL A 29 12.446 6.567 -1.153 1.00 0.00 O ATOM 523 CB VAL A 29 11.609 3.620 -1.447 1.00 0.00 C ATOM 524 CG1 VAL A 29 11.979 2.149 -1.616 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.185 3.727 -0.907 1.00 0.00 C ATOM 0 H VAL A 29 11.975 2.724 0.789 1.00 0.00 H new ATOM 0 HA VAL A 29 13.583 4.221 -0.877 1.00 0.00 H new ATOM 0 HB VAL A 29 11.671 4.123 -2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.289 1.678 -2.316 1.00 0.00 H new ATOM 0 HG12 VAL A 29 12.996 2.071 -2.001 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.917 1.645 -0.651 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.494 3.256 -1.607 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.123 3.224 0.058 1.00 0.00 H new ATOM 0 HG23 VAL A 29 9.920 4.777 -0.786 1.00 0.00 H new ATOM 535 N GLN A 30 11.670 6.074 0.904 1.00 0.00 N ATOM 536 CA GLN A 30 11.290 7.438 1.214 1.00 0.00 C ATOM 537 C GLN A 30 12.382 8.104 2.039 1.00 0.00 C ATOM 538 O GLN A 30 12.539 9.322 1.998 1.00 0.00 O ATOM 539 CB GLN A 30 9.966 7.435 1.971 1.00 0.00 C ATOM 540 CG GLN A 30 10.237 7.430 3.472 1.00 0.00 C ATOM 541 CD GLN A 30 9.143 6.680 4.219 1.00 0.00 C ATOM 542 OE1 GLN A 30 7.983 6.706 3.815 1.00 0.00 O ATOM 543 NE2 GLN A 30 9.516 6.010 5.312 1.00 0.00 N ATOM 0 H GLN A 30 11.478 5.405 1.649 1.00 0.00 H new ATOM 0 HA GLN A 30 11.165 8.004 0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.378 8.312 1.700 1.00 0.00 H new ATOM 0 HB3 GLN A 30 9.379 6.560 1.694 1.00 0.00 H new ATOM 0 HG2 GLN A 30 11.203 6.965 3.670 1.00 0.00 H new ATOM 0 HG3 GLN A 30 10.296 8.455 3.838 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.492 6.019 5.607 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.825 5.489 5.852 1.00 0.00 H new ATOM 552 N ARG A 31 13.139 7.300 2.790 1.00 0.00 N ATOM 553 CA ARG A 31 14.210 7.813 3.620 1.00 0.00 C ATOM 554 C ARG A 31 14.690 9.150 3.074 1.00 0.00 C ATOM 555 O ARG A 31 14.707 10.147 3.793 1.00 0.00 O ATOM 556 CB ARG A 31 15.352 6.803 3.657 1.00 0.00 C ATOM 557 CG ARG A 31 16.263 7.108 4.843 1.00 0.00 C ATOM 558 CD ARG A 31 17.440 7.959 4.374 1.00 0.00 C ATOM 559 NE ARG A 31 18.457 8.070 5.420 1.00 0.00 N ATOM 560 CZ ARG A 31 18.277 8.793 6.534 1.00 0.00 C ATOM 561 NH1 ARG A 31 17.126 9.452 6.726 1.00 0.00 N ATOM 562 NH2 ARG A 31 19.247 8.857 7.456 1.00 0.00 N ATOM 0 H ARG A 31 13.022 6.288 2.834 1.00 0.00 H new ATOM 0 HA ARG A 31 13.846 7.967 4.636 1.00 0.00 H new ATOM 0 HB2 ARG A 31 14.955 5.792 3.741 1.00 0.00 H new ATOM 0 HB3 ARG A 31 15.920 6.846 2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 31 15.706 7.634 5.618 1.00 0.00 H new ATOM 0 HG3 ARG A 31 16.625 6.180 5.286 1.00 0.00 H new ATOM 0 HD2 ARG A 31 17.880 7.517 3.480 1.00 0.00 H new ATOM 0 HD3 ARG A 31 17.088 8.953 4.098 1.00 0.00 H new ATOM 0 HE ARG A 31 19.341 7.576 5.296 1.00 0.00 H new ATOM 0 HH11 ARG A 31 16.387 9.403 6.024 1.00 0.00 H new ATOM 0 HH12 ARG A 31 16.989 10.002 7.574 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.123 8.355 7.310 1.00 0.00 H new ATOM 0 HH22 ARG A 31 19.109 9.407 8.304 1.00 0.00 H new ATOM 576 N GLY A 32 15.081 9.171 1.798 1.00 0.00 N ATOM 577 CA GLY A 32 15.558 10.386 1.168 1.00 0.00 C ATOM 578 C GLY A 32 16.541 10.053 0.055 1.00 0.00 C ATOM 579 O GLY A 32 17.033 8.929 -0.027 1.00 0.00 O ATOM 0 H GLY A 32 15.073 8.354 1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 32 14.717 10.948 0.763 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.040 11.023 1.910 1.00 0.00 H new TER 583 GLY A 32