USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=4 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Single : A 4 SER OG : rot -63:sc= 0.857 USER MOD Single : A 5 GLN : amide:sc= -0.25 K(o=-0.25,f=-0.84) USER MOD Single : A 7 THR OG1 : rot 46:sc= 1.09 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 151:sc= -6.95! (180deg=-10.2!) USER MOD Single : A 23 ASN : amide:sc= -15.7! C(o=-16!,f=-23!) USER MOD Single : A 24 GLN : amide:sc= -0.0796 X(o=-0.08,f=-0.51) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -5.78! C(o=-5.8!,f=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -7.235 12.525 3.759 1.00 0.00 N ATOM 2 CA PRO A 1 -6.421 12.169 2.616 1.00 0.00 C ATOM 3 C PRO A 1 -7.312 11.650 1.497 1.00 0.00 C ATOM 4 O PRO A 1 -8.145 10.775 1.719 1.00 0.00 O ATOM 5 CB PRO A 1 -5.488 11.073 3.126 1.00 0.00 C ATOM 6 CG PRO A 1 -6.323 10.398 4.214 1.00 0.00 C ATOM 7 CD PRO A 1 -7.076 11.571 4.835 1.00 0.00 C ATOM 0 H2 PRO A 1 -8.216 12.567 3.481 1.00 0.00 H new ATOM 0 H3 PRO A 1 -6.977 13.456 4.086 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.863 13.014 2.213 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -5.213 10.375 2.335 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -4.560 11.484 3.524 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -7.003 9.654 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -5.698 9.886 4.945 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -8.042 11.256 5.229 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -6.518 12.003 5.666 1.00 0.00 H new ATOM 15 N PRO A 2 -7.135 12.194 0.290 1.00 0.00 N ATOM 16 CA PRO A 2 -7.889 11.827 -0.889 1.00 0.00 C ATOM 17 C PRO A 2 -7.449 10.450 -1.367 1.00 0.00 C ATOM 18 O PRO A 2 -6.359 9.993 -1.031 1.00 0.00 O ATOM 19 CB PRO A 2 -7.549 12.899 -1.921 1.00 0.00 C ATOM 20 CG PRO A 2 -6.129 13.307 -1.531 1.00 0.00 C ATOM 21 CD PRO A 2 -6.164 13.226 -0.006 1.00 0.00 C ATOM 0 HA PRO A 2 -8.962 11.773 -0.707 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.593 12.510 -2.938 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.240 13.741 -1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.383 12.635 -1.955 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.886 14.311 -1.878 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.184 12.974 0.399 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.455 14.180 0.434 1.00 0.00 H new ATOM 29 N LEU A 3 -8.302 9.789 -2.153 1.00 0.00 N ATOM 30 CA LEU A 3 -8.000 8.470 -2.671 1.00 0.00 C ATOM 31 C LEU A 3 -7.959 7.463 -1.530 1.00 0.00 C ATOM 32 O LEU A 3 -7.256 7.668 -0.543 1.00 0.00 O ATOM 33 CB LEU A 3 -6.663 8.507 -3.407 1.00 0.00 C ATOM 34 CG LEU A 3 -6.764 9.456 -4.597 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.497 10.302 -4.683 1.00 0.00 C ATOM 36 CD2 LEU A 3 -6.923 8.646 -5.881 1.00 0.00 C ATOM 0 H LEU A 3 -9.209 10.155 -2.441 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.778 8.164 -3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.873 8.836 -2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.395 7.507 -3.748 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.628 10.108 -4.469 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.569 10.980 -5.533 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.383 10.881 -3.766 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.633 9.651 -4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.995 9.323 -6.732 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.059 7.994 -6.009 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.828 8.042 -5.820 1.00 0.00 H new ATOM 48 N SER A 4 -8.716 6.372 -1.668 1.00 0.00 N ATOM 49 CA SER A 4 -8.761 5.341 -0.651 1.00 0.00 C ATOM 50 C SER A 4 -9.392 5.895 0.619 1.00 0.00 C ATOM 51 O SER A 4 -8.763 6.663 1.344 1.00 0.00 O ATOM 52 CB SER A 4 -7.348 4.836 -0.376 1.00 0.00 C ATOM 53 OG SER A 4 -7.148 4.733 1.016 1.00 0.00 O ATOM 0 H SER A 4 -9.305 6.188 -2.480 1.00 0.00 H new ATOM 0 HA SER A 4 -9.369 4.507 -1.001 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.199 3.865 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.616 5.517 -0.810 1.00 0.00 H new ATOM 0 HG SER A 4 -7.213 5.622 1.423 1.00 0.00 H new ATOM 59 N GLN A 5 -10.640 5.503 0.887 1.00 0.00 N ATOM 60 CA GLN A 5 -11.348 5.961 2.066 1.00 0.00 C ATOM 61 C GLN A 5 -12.554 5.069 2.324 1.00 0.00 C ATOM 62 O GLN A 5 -12.450 4.072 3.035 1.00 0.00 O ATOM 63 CB GLN A 5 -11.781 7.410 1.865 1.00 0.00 C ATOM 64 CG GLN A 5 -10.938 8.322 2.753 1.00 0.00 C ATOM 65 CD GLN A 5 -11.756 8.844 3.926 1.00 0.00 C ATOM 66 OE1 GLN A 5 -12.933 9.163 3.771 1.00 0.00 O ATOM 67 NE2 GLN A 5 -11.129 8.931 5.101 1.00 0.00 N ATOM 0 H GLN A 5 -11.175 4.867 0.296 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.690 5.908 2.934 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.664 7.694 0.819 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -12.837 7.522 2.109 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.071 7.775 3.124 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -10.560 9.159 2.167 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.150 8.654 5.179 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.628 9.275 5.921 1.00 0.00 H new ATOM 76 N GLU A 6 -13.701 5.428 1.743 1.00 0.00 N ATOM 77 CA GLU A 6 -14.916 4.658 1.913 1.00 0.00 C ATOM 78 C GLU A 6 -15.390 4.131 0.566 1.00 0.00 C ATOM 79 O GLU A 6 -16.578 4.188 0.257 1.00 0.00 O ATOM 80 CB GLU A 6 -15.986 5.534 2.558 1.00 0.00 C ATOM 81 CG GLU A 6 -15.559 5.897 3.977 1.00 0.00 C ATOM 82 CD GLU A 6 -16.761 5.953 4.909 1.00 0.00 C ATOM 83 OE1 GLU A 6 -17.299 4.865 5.207 1.00 0.00 O ATOM 84 OE2 GLU A 6 -17.119 7.083 5.305 1.00 0.00 O ATOM 0 H GLU A 6 -13.805 6.252 1.150 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.721 3.806 2.564 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -16.134 6.439 1.969 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -16.940 5.007 2.577 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.843 5.162 4.345 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.052 6.862 3.973 1.00 0.00 H new ATOM 91 N THR A 7 -14.457 3.616 -0.238 1.00 0.00 N ATOM 92 CA THR A 7 -14.787 3.083 -1.544 1.00 0.00 C ATOM 93 C THR A 7 -13.586 2.349 -2.123 1.00 0.00 C ATOM 94 O THR A 7 -13.402 1.160 -1.873 1.00 0.00 O ATOM 95 CB THR A 7 -15.219 4.222 -2.463 1.00 0.00 C ATOM 96 OG1 THR A 7 -16.625 4.332 -2.446 1.00 0.00 O ATOM 97 CG2 THR A 7 -14.749 3.933 -3.886 1.00 0.00 C ATOM 0 H THR A 7 -13.467 3.561 0.001 1.00 0.00 H new ATOM 0 HA THR A 7 -15.610 2.374 -1.453 1.00 0.00 H new ATOM 0 HB THR A 7 -14.777 5.156 -2.117 1.00 0.00 H new ATOM 0 HG1 THR A 7 -16.945 4.291 -1.521 1.00 0.00 H new ATOM 0 HG21 THR A 7 -15.057 4.746 -4.543 1.00 0.00 H new ATOM 0 HG22 THR A 7 -13.662 3.847 -3.900 1.00 0.00 H new ATOM 0 HG23 THR A 7 -15.191 2.999 -4.233 1.00 0.00 H new ATOM 105 N PHE A 8 -12.768 3.061 -2.901 1.00 0.00 N ATOM 106 CA PHE A 8 -11.591 2.474 -3.510 1.00 0.00 C ATOM 107 C PHE A 8 -10.780 1.733 -2.456 1.00 0.00 C ATOM 108 O PHE A 8 -9.956 0.884 -2.789 1.00 0.00 O ATOM 109 CB PHE A 8 -10.756 3.573 -4.162 1.00 0.00 C ATOM 110 CG PHE A 8 -11.072 4.957 -3.647 1.00 0.00 C ATOM 111 CD1 PHE A 8 -11.349 5.151 -2.288 1.00 0.00 C ATOM 112 CD2 PHE A 8 -11.091 6.044 -4.528 1.00 0.00 C ATOM 113 CE1 PHE A 8 -11.644 6.434 -1.811 1.00 0.00 C ATOM 114 CE2 PHE A 8 -11.386 7.327 -4.050 1.00 0.00 C ATOM 115 CZ PHE A 8 -11.662 7.521 -2.692 1.00 0.00 C ATOM 0 H PHE A 8 -12.907 4.048 -3.120 1.00 0.00 H new ATOM 0 HA PHE A 8 -11.891 1.760 -4.277 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -9.700 3.364 -3.993 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -10.917 3.550 -5.240 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.335 4.312 -1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.878 5.894 -5.576 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.858 6.585 -0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.400 8.166 -4.729 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.889 8.510 -2.324 1.00 0.00 H new ATOM 125 N SER A 9 -11.015 2.057 -1.183 1.00 0.00 N ATOM 126 CA SER A 9 -10.307 1.420 -0.090 1.00 0.00 C ATOM 127 C SER A 9 -10.881 0.032 0.158 1.00 0.00 C ATOM 128 O SER A 9 -10.181 -0.854 0.644 1.00 0.00 O ATOM 129 CB SER A 9 -10.421 2.285 1.162 1.00 0.00 C ATOM 130 OG SER A 9 -9.527 1.811 2.143 1.00 0.00 O ATOM 0 H SER A 9 -11.694 2.760 -0.891 1.00 0.00 H new ATOM 0 HA SER A 9 -9.253 1.314 -0.347 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.196 3.324 0.921 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.442 2.260 1.543 1.00 0.00 H new ATOM 0 HG SER A 9 -9.599 2.367 2.947 1.00 0.00 H new ATOM 136 N ASP A 10 -12.159 -0.155 -0.177 1.00 0.00 N ATOM 137 CA ASP A 10 -12.819 -1.432 0.011 1.00 0.00 C ATOM 138 C ASP A 10 -12.124 -2.499 -0.822 1.00 0.00 C ATOM 139 O ASP A 10 -12.182 -3.681 -0.493 1.00 0.00 O ATOM 140 CB ASP A 10 -14.287 -1.307 -0.387 1.00 0.00 C ATOM 141 CG ASP A 10 -15.132 -2.361 0.316 1.00 0.00 C ATOM 142 OD1 ASP A 10 -15.366 -2.183 1.530 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.527 -3.325 -0.376 1.00 0.00 O ATOM 0 H ASP A 10 -12.753 0.570 -0.581 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.763 -1.724 1.060 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.653 -0.312 -0.133 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.386 -1.417 -1.467 1.00 0.00 H new ATOM 148 N LEU A 11 -11.464 -2.079 -1.905 1.00 0.00 N ATOM 149 CA LEU A 11 -10.762 -2.998 -2.778 1.00 0.00 C ATOM 150 C LEU A 11 -9.352 -3.233 -2.254 1.00 0.00 C ATOM 151 O LEU A 11 -9.161 -3.964 -1.285 1.00 0.00 O ATOM 152 CB LEU A 11 -10.726 -2.428 -4.193 1.00 0.00 C ATOM 153 CG LEU A 11 -11.114 -0.953 -4.156 1.00 0.00 C ATOM 154 CD1 LEU A 11 -12.142 -0.724 -3.052 1.00 0.00 C ATOM 155 CD2 LEU A 11 -9.874 -0.107 -3.881 1.00 0.00 C ATOM 0 H LEU A 11 -11.407 -1.102 -2.191 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.284 -3.955 -2.800 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.729 -2.542 -4.618 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.411 -2.980 -4.836 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.543 -0.667 -5.116 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.419 0.330 -3.026 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.028 -1.327 -3.249 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.714 -1.011 -2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.151 0.947 -3.855 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.444 -0.393 -2.921 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.140 -0.270 -4.670 1.00 0.00 H new ATOM 167 N TRP A 12 -8.363 -2.609 -2.898 1.00 0.00 N ATOM 168 CA TRP A 12 -6.980 -2.754 -2.491 1.00 0.00 C ATOM 169 C TRP A 12 -6.850 -3.897 -1.493 1.00 0.00 C ATOM 170 O TRP A 12 -5.865 -4.631 -1.511 1.00 0.00 O ATOM 171 CB TRP A 12 -6.491 -1.444 -1.879 1.00 0.00 C ATOM 172 CG TRP A 12 -7.106 -0.211 -2.458 1.00 0.00 C ATOM 173 CD1 TRP A 12 -7.583 0.832 -1.744 1.00 0.00 C ATOM 174 CD2 TRP A 12 -7.324 0.133 -3.860 1.00 0.00 C ATOM 175 NE1 TRP A 12 -8.078 1.791 -2.602 1.00 0.00 N ATOM 176 CE2 TRP A 12 -7.943 1.411 -3.922 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.062 -0.503 -5.086 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -8.283 2.024 -5.131 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.399 0.103 -6.305 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.009 1.363 -6.331 1.00 0.00 C ATOM 0 H TRP A 12 -8.503 -1.999 -3.704 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.365 -2.987 -3.360 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.691 -1.463 -0.808 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.409 -1.384 -2.000 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.577 0.904 -0.666 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.493 2.672 -2.299 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.593 -1.476 -5.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.752 2.997 -5.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.186 -0.407 -7.233 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.267 1.822 -7.274 1.00 0.00 H new ATOM 191 N LYS A 13 -7.850 -4.046 -0.621 1.00 0.00 N ATOM 192 CA LYS A 13 -7.842 -5.096 0.377 1.00 0.00 C ATOM 193 C LYS A 13 -7.655 -6.449 -0.296 1.00 0.00 C ATOM 194 O LYS A 13 -7.703 -7.485 0.363 1.00 0.00 O ATOM 195 CB LYS A 13 -9.150 -5.060 1.163 1.00 0.00 C ATOM 196 CG LYS A 13 -9.030 -5.960 2.389 1.00 0.00 C ATOM 197 CD LYS A 13 -10.253 -6.869 2.475 1.00 0.00 C ATOM 198 CE LYS A 13 -9.972 -8.010 3.448 1.00 0.00 C ATOM 199 NZ LYS A 13 -11.032 -9.028 3.388 1.00 0.00 N ATOM 0 HA LYS A 13 -7.013 -4.939 1.067 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.375 -4.038 1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -9.975 -5.393 0.533 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.122 -6.559 2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.950 -5.354 3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.120 -6.299 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.493 -7.268 1.489 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.011 -8.466 3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.897 -7.618 4.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.817 -9.793 4.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.944 -8.595 3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.085 -9.417 2.425 1.00 0.00 H new ATOM 213 N LEU A 14 -7.441 -6.436 -1.614 1.00 0.00 N ATOM 214 CA LEU A 14 -7.248 -7.658 -2.369 1.00 0.00 C ATOM 215 C LEU A 14 -5.774 -7.828 -2.710 1.00 0.00 C ATOM 216 O LEU A 14 -5.290 -8.950 -2.842 1.00 0.00 O ATOM 217 CB LEU A 14 -8.094 -7.610 -3.639 1.00 0.00 C ATOM 218 CG LEU A 14 -7.972 -6.230 -4.278 1.00 0.00 C ATOM 219 CD1 LEU A 14 -8.945 -5.269 -3.602 1.00 0.00 C ATOM 220 CD2 LEU A 14 -6.546 -5.714 -4.109 1.00 0.00 C ATOM 0 H LEU A 14 -7.398 -5.585 -2.174 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.563 -8.513 -1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.763 -8.377 -4.339 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.137 -7.823 -3.403 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.209 -6.299 -5.340 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.858 -4.283 -4.058 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.964 -5.637 -3.724 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.709 -5.200 -2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.459 -4.728 -4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.308 -5.645 -3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.851 -6.400 -4.593 1.00 0.00 H new ATOM 232 N LEU A 15 -5.060 -6.709 -2.852 1.00 0.00 N ATOM 233 CA LEU A 15 -3.648 -6.738 -3.175 1.00 0.00 C ATOM 234 C LEU A 15 -2.825 -6.467 -1.923 1.00 0.00 C ATOM 235 O LEU A 15 -1.600 -6.552 -1.953 1.00 0.00 O ATOM 236 CB LEU A 15 -3.351 -5.698 -4.252 1.00 0.00 C ATOM 237 CG LEU A 15 -4.057 -6.092 -5.547 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.122 -5.851 -6.729 1.00 0.00 C ATOM 239 CD2 LEU A 15 -4.436 -7.569 -5.490 1.00 0.00 C ATOM 0 H LEU A 15 -5.447 -5.771 -2.746 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.380 -7.723 -3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.689 -4.714 -3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.276 -5.627 -4.418 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.958 -5.490 -5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.625 -6.132 -7.654 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.851 -4.796 -6.769 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.221 -6.453 -6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.940 -7.851 -6.414 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.536 -8.171 -5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.103 -7.741 -4.646 1.00 0.00 H new ATOM 251 N LYS A 16 -3.503 -6.140 -0.821 1.00 0.00 N ATOM 252 CA LYS A 16 -2.833 -5.859 0.433 1.00 0.00 C ATOM 253 C LYS A 16 -1.556 -6.682 0.533 1.00 0.00 C ATOM 254 O LYS A 16 -0.462 -6.162 0.331 1.00 0.00 O ATOM 255 CB LYS A 16 -3.772 -6.174 1.593 1.00 0.00 C ATOM 256 CG LYS A 16 -5.128 -6.610 1.045 1.00 0.00 C ATOM 257 CD LYS A 16 -4.992 -7.975 0.376 1.00 0.00 C ATOM 258 CE LYS A 16 -5.601 -9.046 1.276 1.00 0.00 C ATOM 259 NZ LYS A 16 -4.562 -9.722 2.070 1.00 0.00 N ATOM 0 H LYS A 16 -4.519 -6.065 -0.780 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.565 -4.803 0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.348 -6.963 2.214 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.890 -5.296 2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.859 -6.660 1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.495 -5.876 0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.494 -7.969 -0.591 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.941 -8.197 0.188 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.335 -8.592 1.942 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.132 -9.778 0.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.002 -10.446 2.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.876 -10.174 1.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.072 -9.025 2.667 1.00 0.00 H new ATOM 273 N LYS A 17 -1.700 -7.972 0.846 1.00 0.00 N ATOM 274 CA LYS A 17 -0.560 -8.858 0.971 1.00 0.00 C ATOM 275 C LYS A 17 0.437 -8.581 -0.145 1.00 0.00 C ATOM 276 O LYS A 17 1.637 -8.782 0.027 1.00 0.00 O ATOM 277 CB LYS A 17 -1.036 -10.307 0.924 1.00 0.00 C ATOM 278 CG LYS A 17 0.133 -11.214 0.548 1.00 0.00 C ATOM 279 CD LYS A 17 0.696 -11.867 1.807 1.00 0.00 C ATOM 280 CE LYS A 17 0.018 -13.216 2.027 1.00 0.00 C ATOM 281 NZ LYS A 17 0.931 -14.165 2.682 1.00 0.00 N ATOM 0 H LYS A 17 -2.601 -8.419 1.016 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.063 -8.683 1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.441 -10.600 1.893 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.841 -10.413 0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.198 -11.979 -0.154 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.909 -10.636 0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.773 -12.001 1.709 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.532 -11.221 2.669 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.874 -13.083 2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.310 -13.623 1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.446 -15.074 2.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.770 -14.308 2.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.223 -13.785 3.605 1.00 0.00 H new ATOM 295 N TRP A 18 -0.063 -8.118 -1.293 1.00 0.00 N ATOM 296 CA TRP A 18 0.787 -7.816 -2.427 1.00 0.00 C ATOM 297 C TRP A 18 0.832 -6.312 -2.655 1.00 0.00 C ATOM 298 O TRP A 18 1.653 -5.823 -3.428 1.00 0.00 O ATOM 299 CB TRP A 18 0.258 -8.535 -3.664 1.00 0.00 C ATOM 300 CG TRP A 18 -1.182 -8.932 -3.594 1.00 0.00 C ATOM 301 CD1 TRP A 18 -2.181 -8.372 -4.310 1.00 0.00 C ATOM 302 CD2 TRP A 18 -1.808 -9.966 -2.775 1.00 0.00 C ATOM 303 NE1 TRP A 18 -3.376 -8.984 -3.992 1.00 0.00 N ATOM 304 CE2 TRP A 18 -3.203 -9.976 -3.048 1.00 0.00 C ATOM 305 CE3 TRP A 18 -1.341 -10.895 -1.829 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -4.086 -10.858 -2.419 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -2.218 -11.785 -1.191 1.00 0.00 C ATOM 308 CH2 TRP A 18 -3.587 -11.770 -1.483 1.00 0.00 C ATOM 0 H TRP A 18 -1.056 -7.947 -1.453 1.00 0.00 H new ATOM 0 HA TRP A 18 1.801 -8.162 -2.227 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.400 -7.889 -4.530 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.859 -9.429 -3.831 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.063 -7.569 -5.022 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.275 -8.734 -4.403 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.288 -10.924 -1.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.140 -10.836 -2.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.833 -12.489 -0.468 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.255 -12.459 -0.988 1.00 0.00 H new ATOM 319 N LYS A 19 -0.055 -5.578 -1.979 1.00 0.00 N ATOM 320 CA LYS A 19 -0.111 -4.136 -2.112 1.00 0.00 C ATOM 321 C LYS A 19 0.527 -3.478 -0.896 1.00 0.00 C ATOM 322 O LYS A 19 0.538 -2.255 -0.784 1.00 0.00 O ATOM 323 CB LYS A 19 -1.565 -3.696 -2.263 1.00 0.00 C ATOM 324 CG LYS A 19 -1.610 -2.260 -2.777 1.00 0.00 C ATOM 325 CD LYS A 19 -2.521 -1.426 -1.881 1.00 0.00 C ATOM 326 CE LYS A 19 -1.682 -0.715 -0.823 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.483 0.284 -0.099 1.00 0.00 N ATOM 0 H LYS A 19 -0.743 -5.968 -1.334 1.00 0.00 H new ATOM 0 HA LYS A 19 0.443 -3.828 -2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.087 -4.358 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.079 -3.767 -1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.606 -1.835 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.976 -2.241 -3.804 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.067 -0.696 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.263 -2.065 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.282 -1.445 -0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.829 -0.229 -1.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.890 0.754 0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.844 0.992 -0.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.283 -0.186 0.371 1.00 0.00 H new ATOM 341 N MET A 20 1.059 -4.295 0.016 1.00 0.00 N ATOM 342 CA MET A 20 1.693 -3.788 1.217 1.00 0.00 C ATOM 343 C MET A 20 2.928 -2.979 0.848 1.00 0.00 C ATOM 344 O MET A 20 3.261 -2.850 -0.328 1.00 0.00 O ATOM 345 CB MET A 20 2.063 -4.956 2.127 1.00 0.00 C ATOM 346 CG MET A 20 3.411 -5.529 1.696 1.00 0.00 C ATOM 347 SD MET A 20 3.342 -6.499 0.169 1.00 0.00 S ATOM 348 CE MET A 20 3.805 -5.209 -1.014 1.00 0.00 C ATOM 0 H MET A 20 1.059 -5.312 -0.062 1.00 0.00 H new ATOM 0 HA MET A 20 1.002 -3.134 1.749 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.112 -4.622 3.163 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.295 -5.728 2.077 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.117 -4.709 1.562 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.800 -6.158 2.497 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.306 -5.662 -1.869 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.910 -4.688 -1.353 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.478 -4.499 -0.533 1.00 0.00 H new ATOM 358 N ARG A 21 3.609 -2.435 1.859 1.00 0.00 N ATOM 359 CA ARG A 21 4.802 -1.642 1.638 1.00 0.00 C ATOM 360 C ARG A 21 4.539 -0.606 0.555 1.00 0.00 C ATOM 361 O ARG A 21 5.475 -0.029 0.005 1.00 0.00 O ATOM 362 CB ARG A 21 5.955 -2.559 1.241 1.00 0.00 C ATOM 363 CG ARG A 21 7.240 -2.080 1.910 1.00 0.00 C ATOM 364 CD ARG A 21 8.297 -3.178 1.828 1.00 0.00 C ATOM 365 NE ARG A 21 9.581 -2.639 1.380 1.00 0.00 N ATOM 366 CZ ARG A 21 10.713 -3.356 1.391 1.00 0.00 C ATOM 367 NH1 ARG A 21 10.698 -4.624 1.825 1.00 0.00 N ATOM 368 NH2 ARG A 21 11.859 -2.806 0.969 1.00 0.00 N ATOM 0 H ARG A 21 3.347 -2.535 2.840 1.00 0.00 H new ATOM 0 HA ARG A 21 5.071 -1.119 2.556 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.737 -3.584 1.540 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.075 -2.561 0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.602 -1.175 1.421 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.047 -1.824 2.952 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.416 -3.646 2.805 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.965 -3.956 1.140 1.00 0.00 H new ATOM 0 HE ARG A 21 9.616 -1.676 1.045 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.825 -5.043 2.147 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.559 -5.170 1.834 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.870 -1.841 0.639 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.720 -3.352 0.978 1.00 0.00 H new ATOM 382 N ARG A 22 3.262 -0.371 0.248 1.00 0.00 N ATOM 383 CA ARG A 22 2.883 0.592 -0.766 1.00 0.00 C ATOM 384 C ARG A 22 2.530 1.920 -0.111 1.00 0.00 C ATOM 385 O ARG A 22 1.383 2.357 -0.169 1.00 0.00 O ATOM 386 CB ARG A 22 1.699 0.051 -1.563 1.00 0.00 C ATOM 387 CG ARG A 22 2.177 -1.060 -2.494 1.00 0.00 C ATOM 388 CD ARG A 22 2.625 -0.454 -3.821 1.00 0.00 C ATOM 389 NE ARG A 22 4.042 -0.092 -3.782 1.00 0.00 N ATOM 390 CZ ARG A 22 4.596 0.766 -4.649 1.00 0.00 C ATOM 391 NH1 ARG A 22 3.845 1.332 -5.604 1.00 0.00 N ATOM 392 NH2 ARG A 22 5.901 1.057 -4.563 1.00 0.00 N ATOM 0 H ARG A 22 2.475 -0.842 0.695 1.00 0.00 H new ATOM 0 HA ARG A 22 3.718 0.756 -1.447 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.935 -0.331 -0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.240 0.853 -2.142 1.00 0.00 H new ATOM 0 HG2 ARG A 22 3.001 -1.605 -2.034 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.375 -1.778 -2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.450 -1.166 -4.627 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.026 0.430 -4.041 1.00 0.00 H new ATOM 0 HE ARG A 22 4.633 -0.511 -3.064 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.852 1.109 -5.671 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.267 1.985 -6.264 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.473 0.625 -3.837 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.322 1.710 -5.223 1.00 0.00 H new ATOM 406 N ASN A 23 3.520 2.561 0.513 1.00 0.00 N ATOM 407 CA ASN A 23 3.308 3.834 1.173 1.00 0.00 C ATOM 408 C ASN A 23 4.017 4.941 0.406 1.00 0.00 C ATOM 409 O ASN A 23 3.540 5.380 -0.639 1.00 0.00 O ATOM 410 CB ASN A 23 3.824 3.754 2.607 1.00 0.00 C ATOM 411 CG ASN A 23 3.740 5.111 3.291 1.00 0.00 C ATOM 412 OD1 ASN A 23 4.745 5.804 3.424 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.535 5.489 3.724 1.00 0.00 N ATOM 0 H ASN A 23 4.476 2.211 0.571 1.00 0.00 H new ATOM 0 HA ASN A 23 2.242 4.062 1.195 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.241 3.023 3.167 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.857 3.405 2.607 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.420 6.389 4.189 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.730 4.877 3.590 1.00 0.00 H new ATOM 420 N GLN A 24 5.160 5.392 0.927 1.00 0.00 N ATOM 421 CA GLN A 24 5.927 6.444 0.290 1.00 0.00 C ATOM 422 C GLN A 24 7.399 6.057 0.248 1.00 0.00 C ATOM 423 O GLN A 24 7.861 5.471 -0.729 1.00 0.00 O ATOM 424 CB GLN A 24 5.733 7.748 1.058 1.00 0.00 C ATOM 425 CG GLN A 24 4.817 8.675 0.265 1.00 0.00 C ATOM 426 CD GLN A 24 3.663 9.166 1.127 1.00 0.00 C ATOM 427 OE1 GLN A 24 3.840 9.429 2.314 1.00 0.00 O ATOM 428 NE2 GLN A 24 2.477 9.288 0.526 1.00 0.00 N ATOM 0 H GLN A 24 5.569 5.038 1.792 1.00 0.00 H new ATOM 0 HA GLN A 24 5.580 6.584 -0.734 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.302 7.544 2.038 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.696 8.229 1.228 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.387 9.527 -0.105 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.427 8.149 -0.607 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.380 9.057 -0.463 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.668 9.612 1.056 1.00 0.00 H new ATOM 437 N PHE A 25 8.135 6.385 1.312 1.00 0.00 N ATOM 438 CA PHE A 25 9.548 6.069 1.389 1.00 0.00 C ATOM 439 C PHE A 25 9.733 4.667 1.951 1.00 0.00 C ATOM 440 O PHE A 25 10.826 4.108 1.881 1.00 0.00 O ATOM 441 CB PHE A 25 10.251 7.101 2.266 1.00 0.00 C ATOM 442 CG PHE A 25 11.674 6.730 2.611 1.00 0.00 C ATOM 443 CD1 PHE A 25 11.929 5.630 3.438 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.737 7.488 2.106 1.00 0.00 C ATOM 445 CE1 PHE A 25 13.248 5.287 3.759 1.00 0.00 C ATOM 446 CE2 PHE A 25 14.056 7.145 2.427 1.00 0.00 C ATOM 447 CZ PHE A 25 14.311 6.044 3.254 1.00 0.00 C ATOM 0 H PHE A 25 7.767 6.871 2.130 1.00 0.00 H new ATOM 0 HA PHE A 25 9.987 6.099 0.392 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.249 8.063 1.754 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.684 7.229 3.188 1.00 0.00 H new ATOM 0 HD1 PHE A 25 11.109 5.046 3.828 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.540 8.337 1.469 1.00 0.00 H new ATOM 0 HE1 PHE A 25 13.445 4.438 4.397 1.00 0.00 H new ATOM 0 HE2 PHE A 25 14.876 7.729 2.037 1.00 0.00 H new ATOM 0 HZ PHE A 25 15.328 5.779 3.502 1.00 0.00 H new ATOM 457 N TRP A 26 8.663 4.098 2.510 1.00 0.00 N ATOM 458 CA TRP A 26 8.717 2.765 3.076 1.00 0.00 C ATOM 459 C TRP A 26 9.126 1.763 2.006 1.00 0.00 C ATOM 460 O TRP A 26 9.497 0.634 2.319 1.00 0.00 O ATOM 461 CB TRP A 26 7.355 2.406 3.661 1.00 0.00 C ATOM 462 CG TRP A 26 6.658 3.524 4.368 1.00 0.00 C ATOM 463 CD1 TRP A 26 5.340 3.562 4.659 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.216 4.773 4.880 1.00 0.00 C ATOM 465 NE1 TRP A 26 5.045 4.741 5.312 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.168 5.526 5.475 1.00 0.00 C ATOM 467 CE3 TRP A 26 8.500 5.346 4.903 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.380 6.778 6.060 1.00 0.00 C ATOM 469 CZ3 TRP A 26 8.724 6.601 5.487 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.669 7.318 6.065 1.00 0.00 C ATOM 0 H TRP A 26 7.750 4.548 2.579 1.00 0.00 H new ATOM 0 HA TRP A 26 9.460 2.736 3.873 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.713 2.049 2.856 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.482 1.578 4.358 1.00 0.00 H new ATOM 0 HD1 TRP A 26 4.626 2.788 4.418 1.00 0.00 H new ATOM 0 HE1 TRP A 26 4.113 5.000 5.634 1.00 0.00 H new ATOM 0 HE3 TRP A 26 9.328 4.810 4.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.558 7.321 6.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 9.720 7.019 5.491 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.851 8.284 6.513 1.00 0.00 H new ATOM 481 N VAL A 27 9.058 2.180 0.740 1.00 0.00 N ATOM 482 CA VAL A 27 9.420 1.321 -0.369 1.00 0.00 C ATOM 483 C VAL A 27 10.873 0.891 -0.234 1.00 0.00 C ATOM 484 O VAL A 27 11.346 0.048 -0.993 1.00 0.00 O ATOM 485 CB VAL A 27 9.195 2.064 -1.683 1.00 0.00 C ATOM 486 CG1 VAL A 27 10.520 2.639 -2.175 1.00 0.00 C ATOM 487 CG2 VAL A 27 8.641 1.098 -2.726 1.00 0.00 C ATOM 0 H VAL A 27 8.753 3.114 0.465 1.00 0.00 H new ATOM 0 HA VAL A 27 8.795 0.428 -0.361 1.00 0.00 H new ATOM 0 HB VAL A 27 8.483 2.874 -1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.360 3.170 -3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 27 10.916 3.330 -1.430 1.00 0.00 H new ATOM 0 HG13 VAL A 27 11.232 1.829 -2.333 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.480 1.629 -3.664 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.352 0.287 -2.885 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.694 0.687 -2.375 1.00 0.00 H new ATOM 497 N LYS A 28 11.583 1.473 0.736 1.00 0.00 N ATOM 498 CA LYS A 28 12.976 1.146 0.964 1.00 0.00 C ATOM 499 C LYS A 28 13.220 0.924 2.450 1.00 0.00 C ATOM 500 O LYS A 28 14.009 1.638 3.065 1.00 0.00 O ATOM 501 CB LYS A 28 13.855 2.276 0.435 1.00 0.00 C ATOM 502 CG LYS A 28 14.408 1.891 -0.934 1.00 0.00 C ATOM 503 CD LYS A 28 14.822 3.151 -1.689 1.00 0.00 C ATOM 504 CE LYS A 28 14.961 2.831 -3.175 1.00 0.00 C ATOM 505 NZ LYS A 28 15.398 4.015 -3.931 1.00 0.00 N ATOM 0 H LYS A 28 11.206 2.174 1.373 1.00 0.00 H new ATOM 0 HA LYS A 28 13.228 0.227 0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.276 3.197 0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.673 2.470 1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.264 1.226 -0.818 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.655 1.345 -1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.080 3.936 -1.543 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.767 3.529 -1.297 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.680 2.023 -3.311 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.007 2.478 -3.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.485 3.771 -4.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.699 4.776 -3.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.320 4.336 -3.572 1.00 0.00 H new ATOM 519 N VAL A 29 12.539 -0.069 3.025 1.00 0.00 N ATOM 520 CA VAL A 29 12.683 -0.380 4.433 1.00 0.00 C ATOM 521 C VAL A 29 13.712 -1.487 4.613 1.00 0.00 C ATOM 522 O VAL A 29 13.644 -2.251 5.573 1.00 0.00 O ATOM 523 CB VAL A 29 11.331 -0.801 5.002 1.00 0.00 C ATOM 524 CG1 VAL A 29 11.501 -1.223 6.459 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.359 0.372 4.922 1.00 0.00 C ATOM 0 H VAL A 29 11.881 -0.669 2.527 1.00 0.00 H new ATOM 0 HA VAL A 29 13.029 0.503 4.971 1.00 0.00 H new ATOM 0 HB VAL A 29 10.938 -1.638 4.425 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.535 -1.524 6.866 1.00 0.00 H new ATOM 0 HG12 VAL A 29 12.196 -2.061 6.516 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.893 -0.386 7.037 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.393 0.072 5.328 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.751 1.210 5.499 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.237 0.673 3.882 1.00 0.00 H new ATOM 535 N GLN A 30 14.668 -1.572 3.684 1.00 0.00 N ATOM 536 CA GLN A 30 15.704 -2.584 3.745 1.00 0.00 C ATOM 537 C GLN A 30 16.971 -2.067 3.078 1.00 0.00 C ATOM 538 O GLN A 30 16.911 -1.181 2.229 1.00 0.00 O ATOM 539 CB GLN A 30 15.212 -3.855 3.058 1.00 0.00 C ATOM 540 CG GLN A 30 16.182 -4.997 3.344 1.00 0.00 C ATOM 541 CD GLN A 30 17.321 -5.007 2.335 1.00 0.00 C ATOM 542 OE1 GLN A 30 17.192 -4.453 1.245 1.00 0.00 O ATOM 543 NE2 GLN A 30 18.438 -5.641 2.699 1.00 0.00 N ATOM 0 H GLN A 30 14.738 -0.946 2.882 1.00 0.00 H new ATOM 0 HA GLN A 30 15.933 -2.813 4.786 1.00 0.00 H new ATOM 0 HB2 GLN A 30 14.215 -4.112 3.416 1.00 0.00 H new ATOM 0 HB3 GLN A 30 15.132 -3.692 1.983 1.00 0.00 H new ATOM 0 HG2 GLN A 30 16.584 -4.894 4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 30 15.651 -5.948 3.308 1.00 0.00 H new ATOM 0 HE21 GLN A 30 18.497 -6.086 3.615 1.00 0.00 H new ATOM 0 HE22 GLN A 30 19.233 -5.681 2.061 1.00 0.00 H new ATOM 552 N ARG A 31 18.121 -2.625 3.465 1.00 0.00 N ATOM 553 CA ARG A 31 19.394 -2.219 2.905 1.00 0.00 C ATOM 554 C ARG A 31 19.245 -1.970 1.411 1.00 0.00 C ATOM 555 O ARG A 31 18.985 -2.898 0.649 1.00 0.00 O ATOM 556 CB ARG A 31 20.434 -3.303 3.172 1.00 0.00 C ATOM 557 CG ARG A 31 21.580 -2.717 3.993 1.00 0.00 C ATOM 558 CD ARG A 31 21.950 -3.686 5.113 1.00 0.00 C ATOM 559 NE ARG A 31 23.294 -3.412 5.621 1.00 0.00 N ATOM 560 CZ ARG A 31 24.404 -3.835 5.002 1.00 0.00 C ATOM 561 NH1 ARG A 31 24.311 -4.541 3.867 1.00 0.00 N ATOM 562 NH2 ARG A 31 25.608 -3.553 5.519 1.00 0.00 N ATOM 0 H ARG A 31 18.187 -3.362 4.167 1.00 0.00 H new ATOM 0 HA ARG A 31 19.724 -1.293 3.375 1.00 0.00 H new ATOM 0 HB2 ARG A 31 19.978 -4.136 3.707 1.00 0.00 H new ATOM 0 HB3 ARG A 31 20.813 -3.699 2.230 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.444 -2.536 3.354 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.286 -1.755 4.412 1.00 0.00 H new ATOM 0 HD2 ARG A 31 21.227 -3.603 5.924 1.00 0.00 H new ATOM 0 HD3 ARG A 31 21.899 -4.710 4.744 1.00 0.00 H new ATOM 0 HE ARG A 31 23.390 -2.876 6.483 1.00 0.00 H new ATOM 0 HH11 ARG A 31 23.395 -4.756 3.474 1.00 0.00 H new ATOM 0 HH12 ARG A 31 25.156 -4.863 3.396 1.00 0.00 H new ATOM 0 HH21 ARG A 31 25.679 -3.016 6.384 1.00 0.00 H new ATOM 0 HH22 ARG A 31 26.453 -3.875 5.048 1.00 0.00 H new ATOM 576 N GLY A 32 19.410 -0.713 0.993 1.00 0.00 N ATOM 577 CA GLY A 32 19.292 -0.356 -0.407 1.00 0.00 C ATOM 578 C GLY A 32 20.656 -0.402 -1.080 1.00 0.00 C ATOM 579 O GLY A 32 21.289 -1.455 -1.135 1.00 0.00 O ATOM 0 H GLY A 32 19.626 0.069 1.611 1.00 0.00 H new ATOM 0 HA2 GLY A 32 18.608 -1.042 -0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 32 18.866 0.643 -0.500 1.00 0.00 H new TER 583 GLY A 32