USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, 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 Single : A 4 SER OG : rot -91:sc= 0.0251 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0525 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 167:sc= -20.7! (180deg=-20.8!) USER MOD Single : A 23 ASN : amide:sc= -0.304 K(o=-0.3,f=-1.7!) USER MOD Single : A 24 GLN : amide:sc= -3.4! C(o=-3.4!,f=-4.1!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.0234 K(o=-0.023,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -17.093 13.457 -0.165 1.00 0.00 N ATOM 2 CA PRO A 1 -17.430 12.399 0.764 1.00 0.00 C ATOM 3 C PRO A 1 -17.822 11.147 -0.007 1.00 0.00 C ATOM 4 O PRO A 1 -19.006 10.861 -0.169 1.00 0.00 O ATOM 5 CB PRO A 1 -18.611 12.942 1.565 1.00 0.00 C ATOM 6 CG PRO A 1 -19.298 13.872 0.565 1.00 0.00 C ATOM 7 CD PRO A 1 -18.119 14.476 -0.194 1.00 0.00 C ATOM 0 H2 PRO A 1 -16.972 13.066 -1.099 1.00 0.00 H new ATOM 0 H3 PRO A 1 -16.202 13.876 0.101 1.00 0.00 H new ATOM 0 HA PRO A 1 -16.599 12.124 1.413 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -19.275 12.144 1.898 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -18.284 13.477 2.456 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -19.971 13.328 -0.098 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -19.892 14.637 1.065 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -18.396 14.728 -1.218 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -17.775 15.396 0.279 1.00 0.00 H new ATOM 15 N PRO A 2 -16.823 10.402 -0.486 1.00 0.00 N ATOM 16 CA PRO A 2 -17.006 9.181 -1.242 1.00 0.00 C ATOM 17 C PRO A 2 -17.483 8.073 -0.314 1.00 0.00 C ATOM 18 O PRO A 2 -17.624 6.927 -0.734 1.00 0.00 O ATOM 19 CB PRO A 2 -15.625 8.863 -1.811 1.00 0.00 C ATOM 20 CG PRO A 2 -14.683 9.448 -0.760 1.00 0.00 C ATOM 21 CD PRO A 2 -15.420 10.709 -0.315 1.00 0.00 C ATOM 0 HA PRO A 2 -17.752 9.277 -2.031 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -15.476 7.790 -1.935 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.475 9.321 -2.789 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.523 8.759 0.069 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.703 9.678 -1.178 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.193 10.953 0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -15.128 11.570 -0.916 1.00 0.00 H new ATOM 29 N LEU A 3 -17.730 8.417 0.952 1.00 0.00 N ATOM 30 CA LEU A 3 -18.187 7.452 1.932 1.00 0.00 C ATOM 31 C LEU A 3 -17.422 6.147 1.768 1.00 0.00 C ATOM 32 O LEU A 3 -17.953 5.074 2.046 1.00 0.00 O ATOM 33 CB LEU A 3 -19.686 7.225 1.760 1.00 0.00 C ATOM 34 CG LEU A 3 -20.417 7.680 3.020 1.00 0.00 C ATOM 35 CD1 LEU A 3 -19.936 6.859 4.213 1.00 0.00 C ATOM 36 CD2 LEU A 3 -20.128 9.158 3.270 1.00 0.00 C ATOM 0 H LEU A 3 -17.618 9.363 1.315 1.00 0.00 H new ATOM 0 HA LEU A 3 -18.003 7.833 2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.052 7.778 0.895 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.886 6.170 1.572 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.490 7.536 2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.458 7.184 5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.142 5.804 4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.863 7.002 4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.650 9.484 4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.055 9.302 3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -20.472 9.745 2.419 1.00 0.00 H new ATOM 48 N SER A 4 -16.169 6.241 1.314 1.00 0.00 N ATOM 49 CA SER A 4 -15.339 5.069 1.117 1.00 0.00 C ATOM 50 C SER A 4 -15.787 4.323 -0.131 1.00 0.00 C ATOM 51 O SER A 4 -16.880 3.762 -0.164 1.00 0.00 O ATOM 52 CB SER A 4 -15.430 4.170 2.347 1.00 0.00 C ATOM 53 OG SER A 4 -15.258 4.947 3.511 1.00 0.00 O ATOM 0 H SER A 4 -15.714 7.123 1.078 1.00 0.00 H new ATOM 0 HA SER A 4 -14.301 5.372 0.981 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.397 3.667 2.372 1.00 0.00 H new ATOM 0 HB3 SER A 4 -14.667 3.393 2.300 1.00 0.00 H new ATOM 0 HG SER A 4 -14.309 4.965 3.755 1.00 0.00 H new ATOM 59 N GLN A 5 -14.937 4.316 -1.161 1.00 0.00 N ATOM 60 CA GLN A 5 -15.249 3.640 -2.404 1.00 0.00 C ATOM 61 C GLN A 5 -14.190 3.963 -3.448 1.00 0.00 C ATOM 62 O GLN A 5 -13.596 3.060 -4.033 1.00 0.00 O ATOM 63 CB GLN A 5 -16.631 4.074 -2.884 1.00 0.00 C ATOM 64 CG GLN A 5 -17.577 2.877 -2.863 1.00 0.00 C ATOM 65 CD GLN A 5 -19.027 3.329 -2.958 1.00 0.00 C ATOM 66 OE1 GLN A 5 -19.347 4.240 -3.719 1.00 0.00 O ATOM 67 NE2 GLN A 5 -19.906 2.689 -2.183 1.00 0.00 N ATOM 0 H GLN A 5 -14.026 4.775 -1.149 1.00 0.00 H new ATOM 0 HA GLN A 5 -15.255 2.562 -2.244 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.017 4.867 -2.244 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -16.566 4.482 -3.893 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -17.345 2.210 -3.693 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -17.429 2.307 -1.946 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -19.592 1.939 -1.567 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.892 2.950 -2.207 1.00 0.00 H new ATOM 76 N GLU A 6 -13.953 5.256 -3.682 1.00 0.00 N ATOM 77 CA GLU A 6 -12.967 5.688 -4.651 1.00 0.00 C ATOM 78 C GLU A 6 -11.781 4.733 -4.646 1.00 0.00 C ATOM 79 O GLU A 6 -11.558 4.010 -5.614 1.00 0.00 O ATOM 80 CB GLU A 6 -12.518 7.108 -4.321 1.00 0.00 C ATOM 81 CG GLU A 6 -12.949 8.051 -5.441 1.00 0.00 C ATOM 82 CD GLU A 6 -11.936 9.171 -5.629 1.00 0.00 C ATOM 83 OE1 GLU A 6 -11.614 9.821 -4.611 1.00 0.00 O ATOM 84 OE2 GLU A 6 -11.502 9.356 -6.786 1.00 0.00 O ATOM 0 H GLU A 6 -14.437 6.018 -3.207 1.00 0.00 H new ATOM 0 HA GLU A 6 -13.407 5.682 -5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.953 7.428 -3.374 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.435 7.140 -4.201 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.056 7.492 -6.371 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -13.926 8.474 -5.209 1.00 0.00 H new ATOM 91 N THR A 7 -11.019 4.731 -3.550 1.00 0.00 N ATOM 92 CA THR A 7 -9.864 3.865 -3.427 1.00 0.00 C ATOM 93 C THR A 7 -10.293 2.498 -2.915 1.00 0.00 C ATOM 94 O THR A 7 -10.667 1.627 -3.697 1.00 0.00 O ATOM 95 CB THR A 7 -8.849 4.502 -2.482 1.00 0.00 C ATOM 96 OG1 THR A 7 -9.236 5.829 -2.203 1.00 0.00 O ATOM 97 CG2 THR A 7 -7.472 4.502 -3.139 1.00 0.00 C ATOM 0 H THR A 7 -11.189 5.324 -2.738 1.00 0.00 H new ATOM 0 HA THR A 7 -9.399 3.734 -4.404 1.00 0.00 H new ATOM 0 HB THR A 7 -8.809 3.932 -1.554 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.586 6.238 -1.595 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.747 4.957 -2.464 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.172 3.477 -3.356 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.512 5.072 -4.067 1.00 0.00 H new ATOM 105 N PHE A 8 -10.238 2.310 -1.594 1.00 0.00 N ATOM 106 CA PHE A 8 -10.621 1.052 -0.986 1.00 0.00 C ATOM 107 C PHE A 8 -10.836 0.001 -2.065 1.00 0.00 C ATOM 108 O PHE A 8 -10.122 -0.999 -2.111 1.00 0.00 O ATOM 109 CB PHE A 8 -11.892 1.252 -0.164 1.00 0.00 C ATOM 110 CG PHE A 8 -11.929 2.566 0.579 1.00 0.00 C ATOM 111 CD1 PHE A 8 -11.725 3.767 -0.112 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.166 2.584 1.958 1.00 0.00 C ATOM 113 CE1 PHE A 8 -11.757 4.985 0.577 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.198 3.802 2.647 1.00 0.00 C ATOM 115 CZ PHE A 8 -11.994 5.002 1.957 1.00 0.00 C ATOM 0 H PHE A 8 -9.930 3.021 -0.931 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.826 0.706 -0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.756 1.194 -0.826 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.984 0.436 0.553 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.543 3.753 -1.176 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.324 1.658 2.491 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.599 5.911 0.045 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.380 3.816 3.711 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.019 5.942 2.489 1.00 0.00 H new ATOM 125 N SER A 9 -11.823 0.228 -2.935 1.00 0.00 N ATOM 126 CA SER A 9 -12.123 -0.698 -4.007 1.00 0.00 C ATOM 127 C SER A 9 -10.843 -1.369 -4.485 1.00 0.00 C ATOM 128 O SER A 9 -10.714 -2.589 -4.412 1.00 0.00 O ATOM 129 CB SER A 9 -12.801 0.051 -5.151 1.00 0.00 C ATOM 130 OG SER A 9 -13.274 -0.874 -6.104 1.00 0.00 O ATOM 0 H SER A 9 -12.425 1.051 -2.910 1.00 0.00 H new ATOM 0 HA SER A 9 -12.800 -1.471 -3.644 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.628 0.650 -4.768 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.097 0.741 -5.616 1.00 0.00 H new ATOM 0 HG SER A 9 -13.711 -0.393 -6.838 1.00 0.00 H new ATOM 136 N ASP A 10 -9.895 -0.567 -4.975 1.00 0.00 N ATOM 137 CA ASP A 10 -8.632 -1.085 -5.462 1.00 0.00 C ATOM 138 C ASP A 10 -7.538 -0.820 -4.438 1.00 0.00 C ATOM 139 O ASP A 10 -6.485 -1.453 -4.473 1.00 0.00 O ATOM 140 CB ASP A 10 -8.294 -0.429 -6.797 1.00 0.00 C ATOM 141 CG ASP A 10 -8.595 -1.368 -7.956 1.00 0.00 C ATOM 142 OD1 ASP A 10 -7.782 -2.295 -8.162 1.00 0.00 O ATOM 143 OD2 ASP A 10 -9.633 -1.141 -8.616 1.00 0.00 O ATOM 0 H ASP A 10 -9.987 0.447 -5.042 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.709 -2.162 -5.612 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.868 0.491 -6.910 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.240 -0.151 -6.813 1.00 0.00 H new ATOM 148 N LEU A 11 -7.788 0.120 -3.523 1.00 0.00 N ATOM 149 CA LEU A 11 -6.826 0.464 -2.496 1.00 0.00 C ATOM 150 C LEU A 11 -6.647 -0.709 -1.542 1.00 0.00 C ATOM 151 O LEU A 11 -5.610 -1.369 -1.555 1.00 0.00 O ATOM 152 CB LEU A 11 -7.305 1.703 -1.744 1.00 0.00 C ATOM 153 CG LEU A 11 -6.099 2.512 -1.276 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.496 3.372 -0.081 1.00 0.00 C ATOM 155 CD2 LEU A 11 -4.976 1.561 -0.869 1.00 0.00 C ATOM 0 H LEU A 11 -8.656 0.654 -3.480 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.862 0.684 -2.956 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.936 2.312 -2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.914 1.410 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.755 3.154 -2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.635 3.950 0.253 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.298 4.051 -0.372 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.840 2.731 0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.114 2.138 -0.535 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.319 0.918 -0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.692 0.947 -1.723 1.00 0.00 H new ATOM 167 N TRP A 12 -7.661 -0.968 -0.714 1.00 0.00 N ATOM 168 CA TRP A 12 -7.607 -2.060 0.237 1.00 0.00 C ATOM 169 C TRP A 12 -7.191 -3.343 -0.470 1.00 0.00 C ATOM 170 O TRP A 12 -6.441 -4.144 0.083 1.00 0.00 O ATOM 171 CB TRP A 12 -8.973 -2.226 0.898 1.00 0.00 C ATOM 172 CG TRP A 12 -9.665 -3.516 0.598 1.00 0.00 C ATOM 173 CD1 TRP A 12 -10.843 -3.637 -0.053 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.249 -4.877 0.924 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.181 -4.970 -0.151 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.231 -5.781 0.437 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.141 -5.441 1.583 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.123 -7.165 0.593 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.023 -6.829 1.745 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.009 -7.692 1.253 1.00 0.00 C ATOM 0 H TRP A 12 -8.527 -0.430 -0.689 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.869 -1.838 1.008 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.851 -2.139 1.978 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.615 -1.404 0.582 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.430 -2.816 -0.437 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.028 -5.315 -0.602 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.368 -4.794 1.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.891 -7.820 0.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.162 -7.236 2.255 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.910 -8.760 1.383 1.00 0.00 H new ATOM 191 N LYS A 13 -7.681 -3.536 -1.697 1.00 0.00 N ATOM 192 CA LYS A 13 -7.357 -4.718 -2.470 1.00 0.00 C ATOM 193 C LYS A 13 -5.898 -4.671 -2.901 1.00 0.00 C ATOM 194 O LYS A 13 -5.256 -5.710 -3.039 1.00 0.00 O ATOM 195 CB LYS A 13 -8.277 -4.797 -3.685 1.00 0.00 C ATOM 196 CG LYS A 13 -8.597 -6.258 -3.985 1.00 0.00 C ATOM 197 CD LYS A 13 -7.812 -6.710 -5.214 1.00 0.00 C ATOM 198 CE LYS A 13 -7.118 -8.036 -4.915 1.00 0.00 C ATOM 199 NZ LYS A 13 -6.500 -8.593 -6.128 1.00 0.00 N ATOM 0 H LYS A 13 -8.305 -2.882 -2.170 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.505 -5.608 -1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.197 -4.244 -3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.799 -4.334 -4.548 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.341 -6.881 -3.128 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.666 -6.379 -4.159 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.483 -6.822 -6.066 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.075 -5.955 -5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.356 -7.887 -4.150 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.840 -8.746 -4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.035 -9.494 -5.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.233 -8.755 -6.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.795 -7.924 -6.497 1.00 0.00 H new ATOM 213 N LEU A 14 -5.375 -3.461 -3.114 1.00 0.00 N ATOM 214 CA LEU A 14 -3.998 -3.285 -3.528 1.00 0.00 C ATOM 215 C LEU A 14 -3.067 -3.564 -2.356 1.00 0.00 C ATOM 216 O LEU A 14 -2.010 -4.167 -2.530 1.00 0.00 O ATOM 217 CB LEU A 14 -3.801 -1.864 -4.047 1.00 0.00 C ATOM 218 CG LEU A 14 -4.119 -1.820 -5.539 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.841 -1.539 -6.324 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.700 -3.162 -5.975 1.00 0.00 C ATOM 0 H LEU A 14 -5.895 -2.590 -3.003 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.763 -3.986 -4.329 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.449 -1.174 -3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.775 -1.541 -3.873 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.845 -1.030 -5.733 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.068 -1.508 -7.390 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.426 -0.580 -6.013 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.114 -2.328 -6.131 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.927 -3.131 -7.041 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.975 -3.953 -5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.613 -3.362 -5.415 1.00 0.00 H new ATOM 232 N LEU A 15 -3.462 -3.123 -1.159 1.00 0.00 N ATOM 233 CA LEU A 15 -2.664 -3.326 0.033 1.00 0.00 C ATOM 234 C LEU A 15 -2.594 -4.811 0.360 1.00 0.00 C ATOM 235 O LEU A 15 -1.809 -5.225 1.210 1.00 0.00 O ATOM 236 CB LEU A 15 -3.276 -2.546 1.193 1.00 0.00 C ATOM 237 CG LEU A 15 -2.447 -1.291 1.454 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.865 -0.783 0.139 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.337 -0.213 2.068 1.00 0.00 C ATOM 0 H LEU A 15 -4.336 -2.622 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.650 -2.963 -0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.305 -2.273 0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.306 -3.168 2.088 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.635 -1.528 2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.273 0.113 0.325 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.230 -1.553 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.676 -0.546 -0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.746 0.684 2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.149 0.024 1.380 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.753 -0.576 3.008 1.00 0.00 H new ATOM 251 N LYS A 16 -3.418 -5.613 -0.318 1.00 0.00 N ATOM 252 CA LYS A 16 -3.444 -7.045 -0.096 1.00 0.00 C ATOM 253 C LYS A 16 -2.223 -7.691 -0.736 1.00 0.00 C ATOM 254 O LYS A 16 -2.171 -8.909 -0.891 1.00 0.00 O ATOM 255 CB LYS A 16 -4.730 -7.626 -0.677 1.00 0.00 C ATOM 256 CG LYS A 16 -5.391 -8.531 0.359 1.00 0.00 C ATOM 257 CD LYS A 16 -5.857 -9.819 -0.313 1.00 0.00 C ATOM 258 CE LYS A 16 -7.320 -9.679 -0.724 1.00 0.00 C ATOM 259 NZ LYS A 16 -8.146 -10.722 -0.096 1.00 0.00 N ATOM 0 H LYS A 16 -4.075 -5.285 -1.026 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.419 -7.250 0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.410 -6.822 -0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.510 -8.192 -1.582 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.687 -8.760 1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.238 -8.020 0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.241 -10.029 -1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.739 -10.661 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.690 -8.695 -0.436 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.405 -9.747 -1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.136 -10.605 -0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.805 -11.659 -0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.081 -10.640 0.939 1.00 0.00 H new ATOM 273 N LYS A 17 -1.238 -6.870 -1.110 1.00 0.00 N ATOM 274 CA LYS A 17 -0.026 -7.365 -1.730 1.00 0.00 C ATOM 275 C LYS A 17 1.029 -6.268 -1.754 1.00 0.00 C ATOM 276 O LYS A 17 2.213 -6.538 -1.563 1.00 0.00 O ATOM 277 CB LYS A 17 -0.339 -7.844 -3.145 1.00 0.00 C ATOM 278 CG LYS A 17 -0.154 -6.689 -4.125 1.00 0.00 C ATOM 279 CD LYS A 17 1.320 -6.298 -4.180 1.00 0.00 C ATOM 280 CE LYS A 17 1.816 -6.385 -5.621 1.00 0.00 C ATOM 281 NZ LYS A 17 2.164 -7.769 -5.977 1.00 0.00 N ATOM 0 H LYS A 17 -1.265 -5.857 -0.990 1.00 0.00 H new ATOM 0 HA LYS A 17 0.365 -8.203 -1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.317 -8.672 -3.414 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.361 -8.218 -3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.501 -6.980 -5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.756 -5.835 -3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.453 -5.286 -3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.907 -6.959 -3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.046 -6.015 -6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.688 -5.743 -5.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.498 -7.801 -6.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.916 -8.112 -5.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.325 -8.375 -5.877 1.00 0.00 H new ATOM 295 N TRP A 18 0.598 -5.027 -1.989 1.00 0.00 N ATOM 296 CA TRP A 18 1.508 -3.900 -2.033 1.00 0.00 C ATOM 297 C TRP A 18 2.010 -3.583 -0.632 1.00 0.00 C ATOM 298 O TRP A 18 3.201 -3.356 -0.432 1.00 0.00 O ATOM 299 CB TRP A 18 0.795 -2.694 -2.638 1.00 0.00 C ATOM 300 CG TRP A 18 1.663 -1.794 -3.456 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.526 -1.570 -4.781 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.805 -0.989 -3.032 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.498 -0.687 -5.203 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.316 -0.296 -4.163 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.462 -0.773 -1.807 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.416 0.562 -4.085 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.567 0.086 -1.718 1.00 0.00 C ATOM 308 CH2 TRP A 18 5.046 0.754 -2.852 1.00 0.00 C ATOM 0 H TRP A 18 -0.380 -4.785 -2.151 1.00 0.00 H new ATOM 0 HA TRP A 18 2.367 -4.148 -2.656 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.024 -3.050 -3.263 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.350 -2.111 -1.831 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.771 -2.014 -5.413 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.599 -0.363 -6.165 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.109 -1.277 -0.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.775 1.071 -4.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.054 0.234 -0.765 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.897 1.414 -2.774 1.00 0.00 H new ATOM 319 N LYS A 19 1.096 -3.568 0.341 1.00 0.00 N ATOM 320 CA LYS A 19 1.450 -3.280 1.717 1.00 0.00 C ATOM 321 C LYS A 19 2.806 -3.890 2.041 1.00 0.00 C ATOM 322 O LYS A 19 3.630 -3.262 2.701 1.00 0.00 O ATOM 323 CB LYS A 19 0.372 -3.832 2.645 1.00 0.00 C ATOM 324 CG LYS A 19 0.702 -3.456 4.087 1.00 0.00 C ATOM 325 CD LYS A 19 -0.526 -3.677 4.965 1.00 0.00 C ATOM 326 CE LYS A 19 -0.288 -4.874 5.882 1.00 0.00 C ATOM 327 NZ LYS A 19 -1.561 -5.455 6.333 1.00 0.00 N ATOM 0 H LYS A 19 0.104 -3.754 0.192 1.00 0.00 H new ATOM 0 HA LYS A 19 1.517 -2.202 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.603 -3.431 2.367 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.311 -4.916 2.545 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.535 -4.059 4.450 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.017 -2.414 4.139 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.727 -2.785 5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.404 -3.851 4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.294 -5.630 5.355 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.300 -4.564 6.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.371 -6.267 6.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.104 -4.738 6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.110 -5.772 5.508 1.00 0.00 H new ATOM 341 N MET A 20 3.035 -5.121 1.576 1.00 0.00 N ATOM 342 CA MET A 20 4.287 -5.807 1.821 1.00 0.00 C ATOM 343 C MET A 20 5.430 -4.803 1.858 1.00 0.00 C ATOM 344 O MET A 20 6.291 -4.870 2.733 1.00 0.00 O ATOM 345 CB MET A 20 4.518 -6.848 0.729 1.00 0.00 C ATOM 346 CG MET A 20 5.999 -6.881 0.363 1.00 0.00 C ATOM 347 SD MET A 20 6.314 -6.902 -1.420 1.00 0.00 S ATOM 348 CE MET A 20 5.452 -5.380 -1.884 1.00 0.00 C ATOM 0 H MET A 20 2.362 -5.656 1.027 1.00 0.00 H new ATOM 0 HA MET A 20 4.244 -6.313 2.786 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.196 -7.830 1.074 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.920 -6.607 -0.150 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.490 -6.011 0.799 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.455 -7.763 0.813 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.727 -5.102 -2.901 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.375 -5.541 -1.830 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.734 -4.579 -1.200 1.00 0.00 H new ATOM 358 N ARG A 21 5.437 -3.870 0.903 1.00 0.00 N ATOM 359 CA ARG A 21 6.472 -2.859 0.829 1.00 0.00 C ATOM 360 C ARG A 21 5.975 -1.566 1.462 1.00 0.00 C ATOM 361 O ARG A 21 6.694 -0.936 2.235 1.00 0.00 O ATOM 362 CB ARG A 21 6.857 -2.632 -0.630 1.00 0.00 C ATOM 363 CG ARG A 21 7.788 -3.751 -1.089 1.00 0.00 C ATOM 364 CD ARG A 21 7.664 -3.928 -2.600 1.00 0.00 C ATOM 365 NE ARG A 21 7.880 -5.323 -2.985 1.00 0.00 N ATOM 366 CZ ARG A 21 7.497 -5.816 -4.170 1.00 0.00 C ATOM 367 NH1 ARG A 21 6.889 -5.022 -5.061 1.00 0.00 N ATOM 368 NH2 ARG A 21 7.721 -7.104 -4.464 1.00 0.00 N ATOM 0 H ARG A 21 4.730 -3.801 0.171 1.00 0.00 H new ATOM 0 HA ARG A 21 7.353 -3.194 1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.964 -2.609 -1.254 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.349 -1.666 -0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.818 -3.514 -0.823 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.534 -4.681 -0.581 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.676 -3.606 -2.927 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.390 -3.291 -3.105 1.00 0.00 H new ATOM 0 HE ARG A 21 8.342 -5.946 -2.323 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.718 -4.042 -4.837 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.597 -5.398 -5.963 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.183 -7.709 -3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.429 -7.479 -5.366 1.00 0.00 H new ATOM 382 N ARG A 22 4.743 -1.173 1.132 1.00 0.00 N ATOM 383 CA ARG A 22 4.159 0.040 1.668 1.00 0.00 C ATOM 384 C ARG A 22 4.024 -0.076 3.179 1.00 0.00 C ATOM 385 O ARG A 22 3.294 0.693 3.800 1.00 0.00 O ATOM 386 CB ARG A 22 2.797 0.276 1.021 1.00 0.00 C ATOM 387 CG ARG A 22 2.238 1.617 1.487 1.00 0.00 C ATOM 388 CD ARG A 22 0.836 1.414 2.056 1.00 0.00 C ATOM 389 NE ARG A 22 0.866 0.526 3.219 1.00 0.00 N ATOM 390 CZ ARG A 22 -0.134 0.463 4.110 1.00 0.00 C ATOM 391 NH1 ARG A 22 -1.219 1.233 3.954 1.00 0.00 N ATOM 392 NH2 ARG A 22 -0.048 -0.369 5.156 1.00 0.00 N ATOM 0 H ARG A 22 4.135 -1.685 0.493 1.00 0.00 H new ATOM 0 HA ARG A 22 4.806 0.889 1.445 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.892 0.267 -0.065 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.111 -0.528 1.288 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.890 2.051 2.245 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.206 2.319 0.654 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.412 2.377 2.340 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.186 0.993 1.289 1.00 0.00 H new ATOM 0 HE ARG A 22 1.682 -0.070 3.358 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.284 1.867 3.158 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.980 1.185 4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.778 -0.955 5.275 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.809 -0.417 5.834 1.00 0.00 H new ATOM 406 N ASN A 23 4.731 -1.042 3.771 1.00 0.00 N ATOM 407 CA ASN A 23 4.686 -1.251 5.205 1.00 0.00 C ATOM 408 C ASN A 23 6.078 -1.580 5.725 1.00 0.00 C ATOM 409 O ASN A 23 6.229 -2.046 6.852 1.00 0.00 O ATOM 410 CB ASN A 23 3.710 -2.380 5.522 1.00 0.00 C ATOM 411 CG ASN A 23 2.844 -2.027 6.723 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.481 -0.868 6.909 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.511 -3.031 7.537 1.00 0.00 N ATOM 0 H ASN A 23 5.340 -1.689 3.271 1.00 0.00 H new ATOM 0 HA ASN A 23 4.343 -0.341 5.698 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.077 -2.573 4.656 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.262 -3.298 5.724 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.930 -2.852 8.356 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.837 -3.977 7.340 1.00 0.00 H new ATOM 420 N GLN A 24 7.098 -1.337 4.899 1.00 0.00 N ATOM 421 CA GLN A 24 8.470 -1.608 5.278 1.00 0.00 C ATOM 422 C GLN A 24 9.414 -1.132 4.182 1.00 0.00 C ATOM 423 O GLN A 24 9.739 0.051 4.111 1.00 0.00 O ATOM 424 CB GLN A 24 8.641 -3.104 5.526 1.00 0.00 C ATOM 425 CG GLN A 24 7.634 -3.879 4.681 1.00 0.00 C ATOM 426 CD GLN A 24 8.213 -5.212 4.232 1.00 0.00 C ATOM 427 OE1 GLN A 24 8.839 -5.296 3.177 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.003 -6.257 5.036 1.00 0.00 N ATOM 0 H GLN A 24 6.990 -0.951 3.961 1.00 0.00 H new ATOM 0 HA GLN A 24 8.711 -1.070 6.195 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.656 -3.411 5.274 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.493 -3.327 6.583 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.724 -4.049 5.257 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.354 -3.288 3.809 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.477 -6.137 5.902 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.369 -7.175 4.785 1.00 0.00 H new ATOM 437 N PHE A 25 9.853 -2.057 3.326 1.00 0.00 N ATOM 438 CA PHE A 25 10.754 -1.726 2.241 1.00 0.00 C ATOM 439 C PHE A 25 10.472 -0.314 1.749 1.00 0.00 C ATOM 440 O PHE A 25 11.397 0.431 1.429 1.00 0.00 O ATOM 441 CB PHE A 25 10.582 -2.738 1.112 1.00 0.00 C ATOM 442 CG PHE A 25 11.104 -2.251 -0.219 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.527 -1.131 -0.830 1.00 0.00 C ATOM 444 CD2 PHE A 25 12.163 -2.920 -0.843 1.00 0.00 C ATOM 445 CE1 PHE A 25 11.009 -0.680 -2.064 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.646 -2.470 -2.077 1.00 0.00 C ATOM 447 CZ PHE A 25 12.069 -1.350 -2.688 1.00 0.00 C ATOM 0 H PHE A 25 9.593 -3.042 3.371 1.00 0.00 H new ATOM 0 HA PHE A 25 11.785 -1.767 2.593 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.097 -3.660 1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.524 -2.982 1.011 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.709 -0.615 -0.349 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.608 -3.784 -0.372 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.564 0.184 -2.535 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.464 -2.986 -2.558 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.441 -1.003 -3.640 1.00 0.00 H new ATOM 457 N TRP A 26 9.191 0.056 1.688 1.00 0.00 N ATOM 458 CA TRP A 26 8.800 1.376 1.237 1.00 0.00 C ATOM 459 C TRP A 26 9.580 2.437 2.000 1.00 0.00 C ATOM 460 O TRP A 26 10.065 3.399 1.410 1.00 0.00 O ATOM 461 CB TRP A 26 7.298 1.558 1.441 1.00 0.00 C ATOM 462 CG TRP A 26 6.897 1.988 2.815 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.396 1.177 3.772 1.00 0.00 C ATOM 464 CD2 TRP A 26 6.951 3.321 3.411 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.138 1.910 4.911 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.462 3.241 4.743 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.364 4.588 2.962 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.386 4.355 5.583 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.291 5.712 3.797 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.804 5.600 5.105 1.00 0.00 C ATOM 0 H TRP A 26 8.411 -0.548 1.948 1.00 0.00 H new ATOM 0 HA TRP A 26 9.026 1.482 0.176 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.936 2.296 0.725 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.798 0.617 1.210 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.224 0.117 3.662 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.755 1.517 5.771 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.744 4.697 1.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.009 4.255 6.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.614 6.674 3.427 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.752 6.471 5.741 1.00 0.00 H new ATOM 481 N VAL A 27 9.700 2.258 3.318 1.00 0.00 N ATOM 482 CA VAL A 27 10.419 3.197 4.155 1.00 0.00 C ATOM 483 C VAL A 27 11.678 3.665 3.439 1.00 0.00 C ATOM 484 O VAL A 27 11.967 4.859 3.403 1.00 0.00 O ATOM 485 CB VAL A 27 10.768 2.531 5.483 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.531 1.834 6.042 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.874 1.504 5.261 1.00 0.00 C ATOM 0 H VAL A 27 9.303 1.465 3.822 1.00 0.00 H new ATOM 0 HA VAL A 27 9.793 4.067 4.354 1.00 0.00 H new ATOM 0 HB VAL A 27 11.110 3.286 6.190 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.779 1.358 6.991 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.740 2.567 6.200 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.189 1.078 5.335 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.124 1.028 6.209 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.532 0.748 4.554 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.757 2.001 4.861 1.00 0.00 H new ATOM 497 N LYS A 28 12.429 2.720 2.868 1.00 0.00 N ATOM 498 CA LYS A 28 13.651 3.042 2.158 1.00 0.00 C ATOM 499 C LYS A 28 13.338 3.942 0.971 1.00 0.00 C ATOM 500 O LYS A 28 14.102 4.854 0.662 1.00 0.00 O ATOM 501 CB LYS A 28 14.324 1.752 1.696 1.00 0.00 C ATOM 502 CG LYS A 28 14.990 1.072 2.888 1.00 0.00 C ATOM 503 CD LYS A 28 14.751 -0.434 2.814 1.00 0.00 C ATOM 504 CE LYS A 28 16.091 -1.159 2.737 1.00 0.00 C ATOM 505 NZ LYS A 28 15.970 -2.544 3.218 1.00 0.00 N ATOM 0 H LYS A 28 12.204 1.725 2.888 1.00 0.00 H new ATOM 0 HA LYS A 28 14.332 3.575 2.822 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.587 1.085 1.248 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.065 1.971 0.927 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.060 1.282 2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.587 1.470 3.819 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.195 -0.768 3.690 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.145 -0.674 1.941 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.450 -1.158 1.708 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.831 -0.626 3.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 16.895 -3.015 3.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.649 -2.541 4.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.280 -3.056 2.632 1.00 0.00 H new ATOM 519 N VAL A 29 12.210 3.682 0.305 1.00 0.00 N ATOM 520 CA VAL A 29 11.802 4.467 -0.843 1.00 0.00 C ATOM 521 C VAL A 29 11.946 5.950 -0.530 1.00 0.00 C ATOM 522 O VAL A 29 11.946 6.780 -1.436 1.00 0.00 O ATOM 523 CB VAL A 29 10.358 4.128 -1.203 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.900 5.013 -2.358 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.269 2.662 -1.619 1.00 0.00 C ATOM 0 H VAL A 29 11.567 2.929 0.549 1.00 0.00 H new ATOM 0 HA VAL A 29 12.440 4.232 -1.695 1.00 0.00 H new ATOM 0 HB VAL A 29 9.718 4.300 -0.338 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.869 4.771 -2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.964 6.060 -2.062 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.540 4.841 -3.224 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.238 2.419 -1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.909 2.490 -2.484 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.596 2.029 -0.794 1.00 0.00 H new ATOM 535 N GLN A 30 12.069 6.281 0.758 1.00 0.00 N ATOM 536 CA GLN A 30 12.212 7.659 1.181 1.00 0.00 C ATOM 537 C GLN A 30 13.685 7.988 1.382 1.00 0.00 C ATOM 538 O GLN A 30 14.141 9.064 1.002 1.00 0.00 O ATOM 539 CB GLN A 30 11.429 7.876 2.473 1.00 0.00 C ATOM 540 CG GLN A 30 12.377 7.787 3.665 1.00 0.00 C ATOM 541 CD GLN A 30 11.603 7.795 4.976 1.00 0.00 C ATOM 542 OE1 GLN A 30 10.428 7.438 5.007 1.00 0.00 O ATOM 543 NE2 GLN A 30 12.266 8.206 6.059 1.00 0.00 N ATOM 0 H GLN A 30 12.071 5.604 1.521 1.00 0.00 H new ATOM 0 HA GLN A 30 11.814 8.322 0.413 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.941 8.850 2.455 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.642 7.127 2.564 1.00 0.00 H new ATOM 0 HG2 GLN A 30 12.972 6.876 3.595 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.074 8.625 3.644 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.242 8.493 5.981 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.797 8.233 6.964 1.00 0.00 H new ATOM 552 N ARG A 31 14.429 7.056 1.982 1.00 0.00 N ATOM 553 CA ARG A 31 15.843 7.250 2.231 1.00 0.00 C ATOM 554 C ARG A 31 16.136 8.732 2.413 1.00 0.00 C ATOM 555 O ARG A 31 16.545 9.407 1.470 1.00 0.00 O ATOM 556 CB ARG A 31 16.647 6.679 1.066 1.00 0.00 C ATOM 557 CG ARG A 31 18.114 7.067 1.222 1.00 0.00 C ATOM 558 CD ARG A 31 18.996 5.978 0.618 1.00 0.00 C ATOM 559 NE ARG A 31 19.413 6.332 -0.739 1.00 0.00 N ATOM 560 CZ ARG A 31 19.916 5.438 -1.601 1.00 0.00 C ATOM 561 NH1 ARG A 31 20.052 4.156 -1.233 1.00 0.00 N ATOM 562 NH2 ARG A 31 20.282 5.824 -2.831 1.00 0.00 N ATOM 0 H ARG A 31 14.065 6.158 2.302 1.00 0.00 H new ATOM 0 HA ARG A 31 16.130 6.728 3.144 1.00 0.00 H new ATOM 0 HB2 ARG A 31 16.548 5.594 1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 31 16.258 7.058 0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 31 18.304 8.019 0.727 1.00 0.00 H new ATOM 0 HG3 ARG A 31 18.355 7.202 2.276 1.00 0.00 H new ATOM 0 HD2 ARG A 31 19.875 5.828 1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 31 18.452 5.033 0.600 1.00 0.00 H new ATOM 0 HE ARG A 31 19.317 7.301 -1.042 1.00 0.00 H new ATOM 0 HH11 ARG A 31 19.773 3.862 -0.297 1.00 0.00 H new ATOM 0 HH12 ARG A 31 20.435 3.475 -1.889 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.178 6.799 -3.112 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.665 5.143 -3.487 1.00 0.00 H new ATOM 576 N GLY A 32 15.927 9.241 3.630 1.00 0.00 N ATOM 577 CA GLY A 32 16.171 10.639 3.922 1.00 0.00 C ATOM 578 C GLY A 32 15.990 10.906 5.410 1.00 0.00 C ATOM 579 O GLY A 32 15.031 11.560 5.814 1.00 0.00 O ATOM 0 H GLY A 32 15.589 8.698 4.424 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.182 10.911 3.617 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.486 11.263 3.347 1.00 0.00 H new TER 583 GLY A 32