USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 471 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TRP N :NH3+ 153:sc= 0.354 (180deg=0.104) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl -165:sc= -0.0929 (180deg=-0.462) USER MOD Single : A 8 THR OG1 : rot 69:sc= 1.18 USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= -0.0127 (180deg=-0.201) USER MOD Single : A 11 LYS NZ :NH3+ -122:sc= -0.399 (180deg=-1.23) USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.0142 F(o=-0.83,f=-0.014) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -144:sc= 0 (180deg=-0.0979) USER MOD Single : A 29 SER OG : rot -46:sc= 0.193 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0206 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0382 K(o=-0.038,f=-1.3) USER MOD Single : A 35 CYS SG : rot -29:sc= -5.07! USER MOD Single : A 36 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.042) USER MOD Single : A 37 ASN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.448 X(o=-0.45,f=-0.032) USER MOD Single : A 54 GLN : amide:sc= -0.156 K(o=-0.16,f=-3.3!) USER MOD Single : A 55 HIS : no HE2:sc= -0.317 K(o=-0.32,f=-1.5) USER MOD Single : A 56 LYS NZ :NH3+ 151:sc= 0.579 (180deg=0.171) USER MOD Single : A 58 LYS NZ :NH3+ -171:sc=-0.00842 (180deg=-0.11) USER MOD Single : A 59 MET CE :methyl 170:sc= -0.0102 (180deg=-0.151) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.757 1.013 -0.657 1.00 0.00 N ATOM 2 CA TRP A 1 2.773 0.741 -1.687 1.00 0.00 C ATOM 3 C TRP A 1 2.600 -0.685 -2.224 1.00 0.00 C ATOM 4 O TRP A 1 2.938 -1.659 -1.543 1.00 0.00 O ATOM 5 CB TRP A 1 4.206 0.966 -1.134 1.00 0.00 C ATOM 6 CG TRP A 1 4.497 2.416 -0.797 1.00 0.00 C ATOM 7 CD1 TRP A 1 4.128 3.096 0.331 1.00 0.00 C ATOM 8 CD2 TRP A 1 5.215 3.355 -1.608 1.00 0.00 C ATOM 9 NE1 TRP A 1 4.561 4.394 0.263 1.00 0.00 N ATOM 10 CE2 TRP A 1 5.229 4.578 -0.920 1.00 0.00 C ATOM 11 CE3 TRP A 1 5.836 3.276 -2.857 1.00 0.00 C ATOM 12 CZ2 TRP A 1 5.849 5.718 -1.429 1.00 0.00 C ATOM 13 CZ3 TRP A 1 6.455 4.400 -3.359 1.00 0.00 C ATOM 14 CH2 TRP A 1 6.453 5.611 -2.651 1.00 0.00 C ATOM 0 H1 TRP A 1 2.117 1.731 0.004 1.00 0.00 H new ATOM 0 H2 TRP A 1 0.889 1.363 -1.110 1.00 0.00 H new ATOM 0 H3 TRP A 1 1.547 0.137 -0.137 1.00 0.00 H new ATOM 0 HA TRP A 1 2.633 1.441 -2.510 1.00 0.00 H new ATOM 0 HB2 TRP A 1 4.343 0.358 -0.240 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.931 0.618 -1.870 1.00 0.00 H new ATOM 0 HD1 TRP A 1 3.575 2.671 1.156 1.00 0.00 H new ATOM 0 HE1 TRP A 1 4.411 5.107 0.976 1.00 0.00 H new ATOM 0 HE3 TRP A 1 5.831 2.353 -3.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 5.852 6.648 -0.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 6.952 4.348 -4.317 1.00 0.00 H new ATOM 0 HH2 TRP A 1 6.938 6.476 -3.079 1.00 0.00 H new ATOM 25 N THR A 2 2.024 -0.781 -3.430 1.00 0.00 N ATOM 26 CA THR A 2 1.882 -2.040 -4.182 1.00 0.00 C ATOM 27 C THR A 2 3.251 -2.454 -4.781 1.00 0.00 C ATOM 28 O THR A 2 4.112 -1.595 -4.992 1.00 0.00 O ATOM 29 CB THR A 2 0.797 -1.842 -5.301 1.00 0.00 C ATOM 30 OG1 THR A 2 -0.442 -1.440 -4.693 1.00 0.00 O ATOM 31 CG2 THR A 2 0.546 -3.094 -6.158 1.00 0.00 C ATOM 0 H THR A 2 1.637 0.025 -3.920 1.00 0.00 H new ATOM 0 HA THR A 2 1.557 -2.843 -3.520 1.00 0.00 H new ATOM 0 HB THR A 2 1.185 -1.075 -5.972 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.121 -1.314 -5.388 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.215 -2.876 -6.907 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.471 -3.386 -6.655 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.204 -3.909 -5.520 1.00 0.00 H new ATOM 39 N GLU A 3 3.437 -3.765 -5.045 1.00 0.00 N ATOM 40 CA GLU A 3 4.697 -4.332 -5.597 1.00 0.00 C ATOM 41 C GLU A 3 5.163 -3.644 -6.903 1.00 0.00 C ATOM 42 O GLU A 3 6.350 -3.708 -7.245 1.00 0.00 O ATOM 43 CB GLU A 3 4.530 -5.856 -5.848 1.00 0.00 C ATOM 44 CG GLU A 3 4.360 -6.716 -4.577 1.00 0.00 C ATOM 45 CD GLU A 3 5.618 -6.750 -3.687 1.00 0.00 C ATOM 46 OE1 GLU A 3 6.575 -7.487 -4.023 1.00 0.00 O ATOM 47 OE2 GLU A 3 5.661 -6.047 -2.659 1.00 0.00 O ATOM 0 H GLU A 3 2.716 -4.468 -4.882 1.00 0.00 H new ATOM 0 HA GLU A 3 5.468 -4.149 -4.849 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.663 -6.009 -6.490 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.400 -6.215 -6.397 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.523 -6.330 -3.995 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.103 -7.734 -4.868 1.00 0.00 H new ATOM 54 N GLU A 4 4.224 -3.006 -7.624 1.00 0.00 N ATOM 55 CA GLU A 4 4.524 -2.319 -8.888 1.00 0.00 C ATOM 56 C GLU A 4 5.303 -1.012 -8.617 1.00 0.00 C ATOM 57 O GLU A 4 6.413 -0.827 -9.125 1.00 0.00 O ATOM 58 CB GLU A 4 3.211 -2.025 -9.668 1.00 0.00 C ATOM 59 CG GLU A 4 2.236 -3.221 -9.784 1.00 0.00 C ATOM 60 CD GLU A 4 2.877 -4.505 -10.350 1.00 0.00 C ATOM 61 OE1 GLU A 4 3.016 -4.619 -11.586 1.00 0.00 O ATOM 62 OE2 GLU A 4 3.236 -5.414 -9.557 1.00 0.00 O ATOM 0 H GLU A 4 3.244 -2.953 -7.348 1.00 0.00 H new ATOM 0 HA GLU A 4 5.148 -2.970 -9.500 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.693 -1.200 -9.179 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.470 -1.689 -10.672 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.825 -3.437 -8.798 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.400 -2.934 -10.422 1.00 0.00 H new ATOM 69 N GLU A 5 4.723 -0.130 -7.777 1.00 0.00 N ATOM 70 CA GLU A 5 5.325 1.181 -7.434 1.00 0.00 C ATOM 71 C GLU A 5 6.550 1.002 -6.520 1.00 0.00 C ATOM 72 O GLU A 5 7.478 1.808 -6.551 1.00 0.00 O ATOM 73 CB GLU A 5 4.271 2.119 -6.783 1.00 0.00 C ATOM 74 CG GLU A 5 3.727 1.640 -5.425 1.00 0.00 C ATOM 75 CD GLU A 5 2.513 2.443 -4.932 1.00 0.00 C ATOM 76 OE1 GLU A 5 2.697 3.571 -4.434 1.00 0.00 O ATOM 77 OE2 GLU A 5 1.374 1.929 -5.018 1.00 0.00 O ATOM 0 H GLU A 5 3.829 -0.302 -7.318 1.00 0.00 H new ATOM 0 HA GLU A 5 5.665 1.650 -8.357 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.716 3.106 -6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.435 2.235 -7.472 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.449 0.589 -5.504 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.521 1.705 -4.681 1.00 0.00 H new ATOM 84 N MET A 6 6.530 -0.061 -5.705 1.00 0.00 N ATOM 85 CA MET A 6 7.641 -0.419 -4.805 1.00 0.00 C ATOM 86 C MET A 6 8.824 -0.964 -5.620 1.00 0.00 C ATOM 87 O MET A 6 9.980 -0.667 -5.322 1.00 0.00 O ATOM 88 CB MET A 6 7.175 -1.482 -3.783 1.00 0.00 C ATOM 89 CG MET A 6 8.197 -1.828 -2.681 1.00 0.00 C ATOM 90 SD MET A 6 7.731 -3.295 -1.730 1.00 0.00 S ATOM 91 CE MET A 6 5.996 -2.989 -1.387 1.00 0.00 C ATOM 0 H MET A 6 5.739 -0.702 -5.649 1.00 0.00 H new ATOM 0 HA MET A 6 7.960 0.474 -4.268 1.00 0.00 H new ATOM 0 HB2 MET A 6 6.259 -1.129 -3.309 1.00 0.00 H new ATOM 0 HB3 MET A 6 6.924 -2.395 -4.322 1.00 0.00 H new ATOM 0 HG2 MET A 6 9.174 -1.991 -3.136 1.00 0.00 H new ATOM 0 HG3 MET A 6 8.297 -0.979 -2.005 1.00 0.00 H new ATOM 0 HE1 MET A 6 5.657 -3.662 -0.600 1.00 0.00 H new ATOM 0 HE2 MET A 6 5.866 -1.956 -1.063 1.00 0.00 H new ATOM 0 HE3 MET A 6 5.410 -3.163 -2.290 1.00 0.00 H new ATOM 101 N GLY A 7 8.497 -1.772 -6.646 1.00 0.00 N ATOM 102 CA GLY A 7 9.490 -2.321 -7.570 1.00 0.00 C ATOM 103 C GLY A 7 10.091 -1.262 -8.486 1.00 0.00 C ATOM 104 O GLY A 7 11.248 -1.368 -8.880 1.00 0.00 O ATOM 0 H GLY A 7 7.540 -2.058 -6.852 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.288 -2.796 -6.999 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.025 -3.098 -8.176 1.00 0.00 H new ATOM 108 N THR A 8 9.282 -0.233 -8.818 1.00 0.00 N ATOM 109 CA THR A 8 9.717 0.926 -9.621 1.00 0.00 C ATOM 110 C THR A 8 10.583 1.880 -8.761 1.00 0.00 C ATOM 111 O THR A 8 11.508 2.522 -9.273 1.00 0.00 O ATOM 112 CB THR A 8 8.480 1.681 -10.219 1.00 0.00 C ATOM 113 OG1 THR A 8 7.683 0.770 -10.994 1.00 0.00 O ATOM 114 CG2 THR A 8 8.870 2.883 -11.106 1.00 0.00 C ATOM 0 H THR A 8 8.304 -0.185 -8.534 1.00 0.00 H new ATOM 0 HA THR A 8 10.324 0.565 -10.451 1.00 0.00 H new ATOM 0 HB THR A 8 7.916 2.071 -9.371 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.250 0.125 -10.397 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.968 3.361 -11.488 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.439 3.601 -10.516 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.479 2.536 -11.941 1.00 0.00 H new ATOM 122 N ALA A 9 10.275 1.946 -7.441 1.00 0.00 N ATOM 123 CA ALA A 9 11.057 2.731 -6.455 1.00 0.00 C ATOM 124 C ALA A 9 12.444 2.102 -6.290 1.00 0.00 C ATOM 125 O ALA A 9 13.457 2.778 -6.428 1.00 0.00 O ATOM 126 CB ALA A 9 10.315 2.806 -5.100 1.00 0.00 C ATOM 0 H ALA A 9 9.479 1.457 -7.032 1.00 0.00 H new ATOM 0 HA ALA A 9 11.173 3.751 -6.820 1.00 0.00 H new ATOM 0 HB1 ALA A 9 10.907 3.386 -4.393 1.00 0.00 H new ATOM 0 HB2 ALA A 9 9.346 3.285 -5.242 1.00 0.00 H new ATOM 0 HB3 ALA A 9 10.168 1.799 -4.710 1.00 0.00 H new ATOM 132 N LYS A 10 12.432 0.785 -6.050 1.00 0.00 N ATOM 133 CA LYS A 10 13.631 -0.068 -5.934 1.00 0.00 C ATOM 134 C LYS A 10 14.493 0.040 -7.207 1.00 0.00 C ATOM 135 O LYS A 10 15.713 0.189 -7.126 1.00 0.00 O ATOM 136 CB LYS A 10 13.163 -1.535 -5.647 1.00 0.00 C ATOM 137 CG LYS A 10 14.249 -2.654 -5.600 1.00 0.00 C ATOM 138 CD LYS A 10 14.624 -3.228 -6.998 1.00 0.00 C ATOM 139 CE LYS A 10 15.467 -4.511 -6.911 1.00 0.00 C ATOM 140 NZ LYS A 10 14.691 -5.634 -6.322 1.00 0.00 N ATOM 0 H LYS A 10 11.564 0.264 -5.927 1.00 0.00 H new ATOM 0 HA LYS A 10 14.262 0.262 -5.109 1.00 0.00 H new ATOM 0 HB2 LYS A 10 12.639 -1.537 -4.691 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.434 -1.808 -6.410 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.147 -2.255 -5.129 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.892 -3.467 -4.968 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.711 -3.436 -7.557 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.176 -2.474 -7.559 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.812 -4.789 -7.907 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.355 -4.324 -6.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.201 -6.527 -6.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.572 -5.476 -5.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.757 -5.686 -6.776 1.00 0.00 H new ATOM 154 N LYS A 11 13.821 -0.023 -8.376 1.00 0.00 N ATOM 155 CA LYS A 11 14.463 0.098 -9.704 1.00 0.00 C ATOM 156 C LYS A 11 15.115 1.482 -9.854 1.00 0.00 C ATOM 157 O LYS A 11 16.222 1.601 -10.382 1.00 0.00 O ATOM 158 CB LYS A 11 13.417 -0.132 -10.838 1.00 0.00 C ATOM 159 CG LYS A 11 13.970 -0.031 -12.279 1.00 0.00 C ATOM 160 CD LYS A 11 15.082 -1.070 -12.568 1.00 0.00 C ATOM 161 CE LYS A 11 15.725 -0.888 -13.950 1.00 0.00 C ATOM 162 NZ LYS A 11 16.378 0.441 -14.080 1.00 0.00 N ATOM 0 H LYS A 11 12.811 -0.160 -8.426 1.00 0.00 H new ATOM 0 HA LYS A 11 15.237 -0.665 -9.787 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.973 -1.119 -10.705 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.615 0.597 -10.723 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.154 -0.172 -12.987 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.364 0.972 -12.443 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.853 -0.993 -11.801 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.662 -2.073 -12.498 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.462 -1.674 -14.115 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.964 -0.997 -14.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.963 0.954 -14.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.231 0.987 -13.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.398 0.313 -14.240 1.00 0.00 H new ATOM 176 N GLY A 12 14.415 2.511 -9.347 1.00 0.00 N ATOM 177 CA GLY A 12 14.890 3.891 -9.397 1.00 0.00 C ATOM 178 C GLY A 12 16.110 4.129 -8.518 1.00 0.00 C ATOM 179 O GLY A 12 16.994 4.899 -8.863 1.00 0.00 O ATOM 0 H GLY A 12 13.508 2.403 -8.894 1.00 0.00 H new ATOM 0 HA2 GLY A 12 15.135 4.149 -10.427 1.00 0.00 H new ATOM 0 HA3 GLY A 12 14.087 4.558 -9.084 1.00 0.00 H new ATOM 183 N LEU A 13 16.133 3.470 -7.366 1.00 0.00 N ATOM 184 CA LEU A 13 17.252 3.525 -6.410 1.00 0.00 C ATOM 185 C LEU A 13 18.462 2.740 -6.961 1.00 0.00 C ATOM 186 O LEU A 13 19.621 3.131 -6.783 1.00 0.00 O ATOM 187 CB LEU A 13 16.761 2.952 -5.059 1.00 0.00 C ATOM 188 CG LEU A 13 15.619 3.773 -4.364 1.00 0.00 C ATOM 189 CD1 LEU A 13 14.814 2.901 -3.385 1.00 0.00 C ATOM 190 CD2 LEU A 13 16.171 5.035 -3.658 1.00 0.00 C ATOM 0 H LEU A 13 15.367 2.871 -7.057 1.00 0.00 H new ATOM 0 HA LEU A 13 17.581 4.553 -6.261 1.00 0.00 H new ATOM 0 HB2 LEU A 13 16.408 1.933 -5.221 1.00 0.00 H new ATOM 0 HB3 LEU A 13 17.610 2.891 -4.378 1.00 0.00 H new ATOM 0 HG LEU A 13 14.940 4.105 -5.149 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.031 3.502 -2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.361 2.070 -3.926 1.00 0.00 H new ATOM 0 HD13 LEU A 13 15.478 2.513 -2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 13 15.350 5.577 -3.188 1.00 0.00 H new ATOM 0 HD22 LEU A 13 16.893 4.740 -2.897 1.00 0.00 H new ATOM 0 HD23 LEU A 13 16.659 5.678 -4.391 1.00 0.00 H new ATOM 202 N LEU A 14 18.152 1.658 -7.680 1.00 0.00 N ATOM 203 CA LEU A 14 19.141 0.772 -8.316 1.00 0.00 C ATOM 204 C LEU A 14 19.745 1.436 -9.573 1.00 0.00 C ATOM 205 O LEU A 14 20.843 1.083 -10.000 1.00 0.00 O ATOM 206 CB LEU A 14 18.466 -0.585 -8.669 1.00 0.00 C ATOM 207 CG LEU A 14 19.411 -1.755 -9.081 1.00 0.00 C ATOM 208 CD1 LEU A 14 20.381 -2.133 -7.935 1.00 0.00 C ATOM 209 CD2 LEU A 14 18.596 -2.980 -9.558 1.00 0.00 C ATOM 0 H LEU A 14 17.189 1.364 -7.842 1.00 0.00 H new ATOM 0 HA LEU A 14 19.959 0.589 -7.619 1.00 0.00 H new ATOM 0 HB2 LEU A 14 17.882 -0.908 -7.807 1.00 0.00 H new ATOM 0 HB3 LEU A 14 17.763 -0.413 -9.484 1.00 0.00 H new ATOM 0 HG LEU A 14 20.020 -1.411 -9.917 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.024 -2.952 -8.258 1.00 0.00 H new ATOM 0 HD12 LEU A 14 20.994 -1.269 -7.678 1.00 0.00 H new ATOM 0 HD13 LEU A 14 19.808 -2.444 -7.061 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.277 -3.783 -9.840 1.00 0.00 H new ATOM 0 HD22 LEU A 14 17.947 -3.321 -8.752 1.00 0.00 H new ATOM 0 HD23 LEU A 14 17.989 -2.700 -10.419 1.00 0.00 H new ATOM 221 N GLU A 15 19.007 2.394 -10.166 1.00 0.00 N ATOM 222 CA GLU A 15 19.392 3.036 -11.450 1.00 0.00 C ATOM 223 C GLU A 15 19.889 4.480 -11.228 1.00 0.00 C ATOM 224 O GLU A 15 21.051 4.796 -11.501 1.00 0.00 O ATOM 225 CB GLU A 15 18.177 3.034 -12.423 1.00 0.00 C ATOM 226 CG GLU A 15 18.468 3.610 -13.826 1.00 0.00 C ATOM 227 CD GLU A 15 17.199 3.786 -14.676 1.00 0.00 C ATOM 228 OE1 GLU A 15 16.537 4.836 -14.548 1.00 0.00 O ATOM 229 OE2 GLU A 15 16.853 2.880 -15.466 1.00 0.00 O ATOM 0 H GLU A 15 18.133 2.747 -9.777 1.00 0.00 H new ATOM 0 HA GLU A 15 20.210 2.463 -11.886 1.00 0.00 H new ATOM 0 HB2 GLU A 15 17.820 2.010 -12.533 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.367 3.607 -11.971 1.00 0.00 H new ATOM 0 HG2 GLU A 15 18.966 4.574 -13.721 1.00 0.00 H new ATOM 0 HG3 GLU A 15 19.160 2.949 -14.348 1.00 0.00 H new ATOM 236 N HIS A 16 18.981 5.347 -10.737 1.00 0.00 N ATOM 237 CA HIS A 16 19.252 6.791 -10.524 1.00 0.00 C ATOM 238 C HIS A 16 20.143 6.990 -9.289 1.00 0.00 C ATOM 239 O HIS A 16 21.140 7.720 -9.331 1.00 0.00 O ATOM 240 CB HIS A 16 17.933 7.591 -10.323 1.00 0.00 C ATOM 241 CG HIS A 16 16.918 7.446 -11.429 1.00 0.00 C ATOM 242 ND1 HIS A 16 15.828 6.650 -11.540 1.00 0.00 N flip ATOM 243 CD2 HIS A 16 16.949 8.198 -12.578 1.00 0.00 C flip ATOM 244 CE1 HIS A 16 15.231 6.935 -12.736 1.00 0.00 C flip ATOM 245 NE2 HIS A 16 15.925 7.874 -13.342 1.00 0.00 N flip ATOM 0 H HIS A 16 18.035 5.069 -10.475 1.00 0.00 H new ATOM 0 HA HIS A 16 19.760 7.162 -11.414 1.00 0.00 H new ATOM 0 HB2 HIS A 16 17.474 7.274 -9.387 1.00 0.00 H new ATOM 0 HB3 HIS A 16 18.180 8.647 -10.215 1.00 0.00 H new ATOM 0 HD2 HIS A 16 17.696 8.940 -12.818 1.00 0.00 H new ATOM 0 HE1 HIS A 16 14.337 6.467 -13.120 1.00 0.00 H new ATOM 0 HE2 HIS A 16 15.707 8.283 -14.251 1.00 0.00 H new ATOM 254 N GLY A 17 19.746 6.333 -8.187 1.00 0.00 N ATOM 255 CA GLY A 17 20.444 6.437 -6.908 1.00 0.00 C ATOM 256 C GLY A 17 19.506 6.808 -5.765 1.00 0.00 C ATOM 257 O GLY A 17 18.282 6.705 -5.892 1.00 0.00 O ATOM 0 H GLY A 17 18.933 5.717 -8.164 1.00 0.00 H new ATOM 0 HA2 GLY A 17 20.929 5.487 -6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 17 21.232 7.186 -6.986 1.00 0.00 H new ATOM 261 N ARG A 18 20.098 7.288 -4.659 1.00 0.00 N ATOM 262 CA ARG A 18 19.401 7.562 -3.377 1.00 0.00 C ATOM 263 C ARG A 18 18.741 8.970 -3.376 1.00 0.00 C ATOM 264 O ARG A 18 18.254 9.446 -2.340 1.00 0.00 O ATOM 265 CB ARG A 18 20.448 7.406 -2.232 1.00 0.00 C ATOM 266 CG ARG A 18 19.875 7.380 -0.798 1.00 0.00 C ATOM 267 CD ARG A 18 20.969 7.144 0.258 1.00 0.00 C ATOM 268 NE ARG A 18 20.484 7.341 1.638 1.00 0.00 N ATOM 269 CZ ARG A 18 21.234 7.803 2.658 1.00 0.00 C ATOM 270 NH1 ARG A 18 22.505 8.140 2.472 1.00 0.00 N ATOM 271 NH2 ARG A 18 20.697 7.928 3.856 1.00 0.00 N ATOM 0 H ARG A 18 21.094 7.503 -4.623 1.00 0.00 H new ATOM 0 HA ARG A 18 18.585 6.855 -3.231 1.00 0.00 H new ATOM 0 HB2 ARG A 18 21.005 6.484 -2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 18 21.162 8.227 -2.303 1.00 0.00 H new ATOM 0 HG2 ARG A 18 19.371 8.324 -0.592 1.00 0.00 H new ATOM 0 HG3 ARG A 18 19.123 6.594 -0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 18 21.355 6.130 0.155 1.00 0.00 H new ATOM 0 HD3 ARG A 18 21.801 7.822 0.070 1.00 0.00 H new ATOM 0 HE ARG A 18 19.510 7.111 1.834 1.00 0.00 H new ATOM 0 HH11 ARG A 18 22.926 8.051 1.547 1.00 0.00 H new ATOM 0 HH12 ARG A 18 23.060 8.488 3.254 1.00 0.00 H new ATOM 0 HH21 ARG A 18 19.720 7.676 4.006 1.00 0.00 H new ATOM 0 HH22 ARG A 18 21.259 8.277 4.633 1.00 0.00 H new ATOM 285 N ASN A 19 18.731 9.619 -4.554 1.00 0.00 N ATOM 286 CA ASN A 19 18.097 10.930 -4.764 1.00 0.00 C ATOM 287 C ASN A 19 16.572 10.794 -4.611 1.00 0.00 C ATOM 288 O ASN A 19 15.878 10.434 -5.567 1.00 0.00 O ATOM 289 CB ASN A 19 18.469 11.486 -6.172 1.00 0.00 C ATOM 290 CG ASN A 19 19.972 11.732 -6.358 1.00 0.00 C ATOM 291 OD1 ASN A 19 20.679 12.094 -5.418 1.00 0.00 O ATOM 292 ND2 ASN A 19 20.471 11.529 -7.571 1.00 0.00 N ATOM 0 H ASN A 19 19.168 9.243 -5.395 1.00 0.00 H new ATOM 0 HA ASN A 19 18.461 11.635 -4.016 1.00 0.00 H new ATOM 0 HB2 ASN A 19 18.127 10.784 -6.933 1.00 0.00 H new ATOM 0 HB3 ASN A 19 17.933 12.421 -6.337 1.00 0.00 H new ATOM 0 HD21 ASN A 19 21.466 11.673 -7.744 1.00 0.00 H new ATOM 0 HD22 ASN A 19 19.860 11.229 -8.330 1.00 0.00 H new ATOM 299 N TRP A 20 16.074 11.070 -3.387 1.00 0.00 N ATOM 300 CA TRP A 20 14.654 10.878 -3.018 1.00 0.00 C ATOM 301 C TRP A 20 13.712 11.748 -3.881 1.00 0.00 C ATOM 302 O TRP A 20 12.532 11.456 -3.979 1.00 0.00 O ATOM 303 CB TRP A 20 14.410 11.206 -1.520 1.00 0.00 C ATOM 304 CG TRP A 20 15.383 10.573 -0.541 1.00 0.00 C ATOM 305 CD1 TRP A 20 16.307 11.229 0.231 1.00 0.00 C ATOM 306 CD2 TRP A 20 15.532 9.174 -0.231 1.00 0.00 C ATOM 307 NE1 TRP A 20 16.995 10.337 1.007 1.00 0.00 N ATOM 308 CE2 TRP A 20 16.545 9.071 0.739 1.00 0.00 C ATOM 309 CE3 TRP A 20 14.911 7.998 -0.674 1.00 0.00 C ATOM 310 CZ2 TRP A 20 16.951 7.851 1.267 1.00 0.00 C ATOM 311 CZ3 TRP A 20 15.314 6.784 -0.145 1.00 0.00 C ATOM 312 CH2 TRP A 20 16.325 6.719 0.820 1.00 0.00 C ATOM 0 H TRP A 20 16.646 11.433 -2.625 1.00 0.00 H new ATOM 0 HA TRP A 20 14.430 9.827 -3.201 1.00 0.00 H new ATOM 0 HB2 TRP A 20 14.448 12.288 -1.393 1.00 0.00 H new ATOM 0 HB3 TRP A 20 13.401 10.889 -1.257 1.00 0.00 H new ATOM 0 HD1 TRP A 20 16.468 12.297 0.227 1.00 0.00 H new ATOM 0 HE1 TRP A 20 17.726 10.576 1.677 1.00 0.00 H new ATOM 0 HE3 TRP A 20 14.129 8.039 -1.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 17.736 7.798 2.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 14.841 5.873 -0.482 1.00 0.00 H new ATOM 0 HH2 TRP A 20 16.617 5.759 1.219 1.00 0.00 H new ATOM 323 N SER A 21 14.262 12.825 -4.469 1.00 0.00 N ATOM 324 CA SER A 21 13.523 13.751 -5.344 1.00 0.00 C ATOM 325 C SER A 21 13.203 13.075 -6.685 1.00 0.00 C ATOM 326 O SER A 21 12.079 13.180 -7.199 1.00 0.00 O ATOM 327 CB SER A 21 14.350 15.037 -5.565 1.00 0.00 C ATOM 328 OG SER A 21 13.625 16.019 -6.282 1.00 0.00 O ATOM 0 H SER A 21 15.242 13.079 -4.349 1.00 0.00 H new ATOM 0 HA SER A 21 12.582 14.020 -4.864 1.00 0.00 H new ATOM 0 HB2 SER A 21 14.653 15.443 -4.600 1.00 0.00 H new ATOM 0 HB3 SER A 21 15.263 14.792 -6.108 1.00 0.00 H new ATOM 0 HG SER A 21 14.182 16.816 -6.399 1.00 0.00 H new ATOM 334 N ALA A 22 14.212 12.362 -7.227 1.00 0.00 N ATOM 335 CA ALA A 22 14.086 11.608 -8.488 1.00 0.00 C ATOM 336 C ALA A 22 13.081 10.459 -8.326 1.00 0.00 C ATOM 337 O ALA A 22 12.248 10.216 -9.205 1.00 0.00 O ATOM 338 CB ALA A 22 15.458 11.065 -8.924 1.00 0.00 C ATOM 0 H ALA A 22 15.136 12.294 -6.801 1.00 0.00 H new ATOM 0 HA ALA A 22 13.718 12.282 -9.262 1.00 0.00 H new ATOM 0 HB1 ALA A 22 15.350 10.510 -9.856 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.147 11.896 -9.074 1.00 0.00 H new ATOM 0 HB3 ALA A 22 15.850 10.403 -8.151 1.00 0.00 H new ATOM 344 N ILE A 23 13.164 9.780 -7.169 1.00 0.00 N ATOM 345 CA ILE A 23 12.320 8.614 -6.852 1.00 0.00 C ATOM 346 C ILE A 23 10.870 9.068 -6.583 1.00 0.00 C ATOM 347 O ILE A 23 9.926 8.434 -7.045 1.00 0.00 O ATOM 348 CB ILE A 23 12.866 7.805 -5.613 1.00 0.00 C ATOM 349 CG1 ILE A 23 14.410 7.584 -5.714 1.00 0.00 C ATOM 350 CG2 ILE A 23 12.128 6.446 -5.453 1.00 0.00 C ATOM 351 CD1 ILE A 23 14.894 6.939 -6.999 1.00 0.00 C ATOM 0 H ILE A 23 13.819 10.024 -6.426 1.00 0.00 H new ATOM 0 HA ILE A 23 12.344 7.950 -7.716 1.00 0.00 H new ATOM 0 HB ILE A 23 12.667 8.403 -4.724 1.00 0.00 H new ATOM 0 HG12 ILE A 23 14.906 8.548 -5.603 1.00 0.00 H new ATOM 0 HG13 ILE A 23 14.727 6.964 -4.875 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.528 5.914 -4.590 1.00 0.00 H new ATOM 0 HG22 ILE A 23 11.063 6.625 -5.306 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.275 5.845 -6.350 1.00 0.00 H new ATOM 0 HD11 ILE A 23 15.978 6.831 -6.966 1.00 0.00 H new ATOM 0 HD12 ILE A 23 14.435 5.956 -7.108 1.00 0.00 H new ATOM 0 HD13 ILE A 23 14.617 7.565 -7.847 1.00 0.00 H new ATOM 363 N ALA A 24 10.721 10.203 -5.866 1.00 0.00 N ATOM 364 CA ALA A 24 9.399 10.769 -5.498 1.00 0.00 C ATOM 365 C ALA A 24 8.602 11.177 -6.740 1.00 0.00 C ATOM 366 O ALA A 24 7.385 10.995 -6.787 1.00 0.00 O ATOM 367 CB ALA A 24 9.557 11.973 -4.559 1.00 0.00 C ATOM 0 H ALA A 24 11.509 10.753 -5.526 1.00 0.00 H new ATOM 0 HA ALA A 24 8.847 9.988 -4.976 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.573 12.368 -4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.068 11.660 -3.649 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.142 12.747 -5.055 1.00 0.00 H new ATOM 373 N ARG A 25 9.303 11.735 -7.747 1.00 0.00 N ATOM 374 CA ARG A 25 8.683 12.104 -9.028 1.00 0.00 C ATOM 375 C ARG A 25 8.464 10.850 -9.909 1.00 0.00 C ATOM 376 O ARG A 25 7.498 10.791 -10.671 1.00 0.00 O ATOM 377 CB ARG A 25 9.515 13.179 -9.789 1.00 0.00 C ATOM 378 CG ARG A 25 8.797 13.731 -11.051 1.00 0.00 C ATOM 379 CD ARG A 25 9.625 14.758 -11.836 1.00 0.00 C ATOM 380 NE ARG A 25 8.894 15.260 -13.022 1.00 0.00 N ATOM 381 CZ ARG A 25 9.458 15.782 -14.129 1.00 0.00 C ATOM 382 NH1 ARG A 25 10.780 15.863 -14.248 1.00 0.00 N ATOM 383 NH2 ARG A 25 8.683 16.213 -15.116 1.00 0.00 N ATOM 0 H ARG A 25 10.301 11.939 -7.694 1.00 0.00 H new ATOM 0 HA ARG A 25 7.712 12.546 -8.806 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.733 14.006 -9.113 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.472 12.747 -10.083 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.549 12.899 -11.710 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.856 14.191 -10.750 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.880 15.594 -11.185 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.564 14.303 -12.153 1.00 0.00 H new ATOM 0 HE ARG A 25 7.876 15.206 -12.999 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.381 15.528 -13.495 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.193 16.261 -15.092 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.668 16.148 -15.033 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.102 16.609 -15.957 1.00 0.00 H new ATOM 397 N MET A 26 9.344 9.844 -9.767 1.00 0.00 N ATOM 398 CA MET A 26 9.295 8.608 -10.585 1.00 0.00 C ATOM 399 C MET A 26 8.034 7.782 -10.263 1.00 0.00 C ATOM 400 O MET A 26 7.217 7.507 -11.146 1.00 0.00 O ATOM 401 CB MET A 26 10.584 7.772 -10.354 1.00 0.00 C ATOM 402 CG MET A 26 10.729 6.508 -11.216 1.00 0.00 C ATOM 403 SD MET A 26 12.355 5.734 -11.011 1.00 0.00 S ATOM 404 CE MET A 26 12.258 4.338 -12.133 1.00 0.00 C ATOM 0 H MET A 26 10.106 9.859 -9.089 1.00 0.00 H new ATOM 0 HA MET A 26 9.243 8.886 -11.638 1.00 0.00 H new ATOM 0 HB2 MET A 26 11.447 8.413 -10.536 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.620 7.479 -9.305 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.950 5.794 -10.947 1.00 0.00 H new ATOM 0 HG3 MET A 26 10.578 6.764 -12.265 1.00 0.00 H new ATOM 0 HE1 MET A 26 12.792 3.489 -11.705 1.00 0.00 H new ATOM 0 HE2 MET A 26 11.213 4.068 -12.289 1.00 0.00 H new ATOM 0 HE3 MET A 26 12.710 4.607 -13.088 1.00 0.00 H new ATOM 414 N VAL A 27 7.885 7.399 -8.984 1.00 0.00 N ATOM 415 CA VAL A 27 6.770 6.560 -8.521 1.00 0.00 C ATOM 416 C VAL A 27 5.526 7.388 -8.132 1.00 0.00 C ATOM 417 O VAL A 27 4.407 7.050 -8.536 1.00 0.00 O ATOM 418 CB VAL A 27 7.209 5.607 -7.344 1.00 0.00 C ATOM 419 CG1 VAL A 27 8.313 4.652 -7.832 1.00 0.00 C ATOM 420 CG2 VAL A 27 7.688 6.380 -6.086 1.00 0.00 C ATOM 0 H VAL A 27 8.535 7.663 -8.243 1.00 0.00 H new ATOM 0 HA VAL A 27 6.483 5.937 -9.368 1.00 0.00 H new ATOM 0 HB VAL A 27 6.328 5.039 -7.046 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.613 3.995 -7.015 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.935 4.052 -8.660 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.173 5.231 -8.167 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.977 5.670 -5.311 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.545 7.002 -6.345 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.880 7.011 -5.717 1.00 0.00 H new ATOM 430 N GLY A 28 5.734 8.438 -7.321 1.00 0.00 N ATOM 431 CA GLY A 28 4.640 9.261 -6.801 1.00 0.00 C ATOM 432 C GLY A 28 4.182 10.341 -7.773 1.00 0.00 C ATOM 433 O GLY A 28 2.980 10.621 -7.879 1.00 0.00 O ATOM 0 H GLY A 28 6.659 8.735 -7.012 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.794 8.618 -6.559 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.959 9.731 -5.871 1.00 0.00 H new ATOM 437 N SER A 29 5.172 10.931 -8.484 1.00 0.00 N ATOM 438 CA SER A 29 5.037 12.195 -9.242 1.00 0.00 C ATOM 439 C SER A 29 4.649 13.346 -8.281 1.00 0.00 C ATOM 440 O SER A 29 4.015 14.322 -8.676 1.00 0.00 O ATOM 441 CB SER A 29 4.060 12.039 -10.446 1.00 0.00 C ATOM 442 OG SER A 29 4.137 13.151 -11.330 1.00 0.00 O ATOM 0 H SER A 29 6.108 10.531 -8.547 1.00 0.00 H new ATOM 0 HA SER A 29 6.000 12.453 -9.683 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.295 11.124 -10.990 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.040 11.937 -10.077 1.00 0.00 H new ATOM 0 HG SER A 29 4.126 13.982 -10.811 1.00 0.00 H new ATOM 448 N LYS A 30 5.108 13.228 -7.016 1.00 0.00 N ATOM 449 CA LYS A 30 4.734 14.128 -5.908 1.00 0.00 C ATOM 450 C LYS A 30 6.012 14.606 -5.177 1.00 0.00 C ATOM 451 O LYS A 30 7.119 14.179 -5.523 1.00 0.00 O ATOM 452 CB LYS A 30 3.763 13.360 -4.950 1.00 0.00 C ATOM 453 CG LYS A 30 2.976 14.248 -3.951 1.00 0.00 C ATOM 454 CD LYS A 30 2.101 13.446 -2.958 1.00 0.00 C ATOM 455 CE LYS A 30 1.010 12.608 -3.651 1.00 0.00 C ATOM 456 NZ LYS A 30 0.163 11.887 -2.672 1.00 0.00 N ATOM 0 H LYS A 30 5.758 12.494 -6.734 1.00 0.00 H new ATOM 0 HA LYS A 30 4.221 15.014 -6.281 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.049 12.802 -5.555 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.341 12.629 -4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.682 14.858 -3.388 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.339 14.932 -4.511 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.740 12.785 -2.372 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.630 14.137 -2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.385 13.259 -4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.477 11.890 -4.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.559 11.335 -3.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.755 11.246 -2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.303 12.573 -2.044 1.00 0.00 H new ATOM 470 N THR A 31 5.834 15.496 -4.182 1.00 0.00 N ATOM 471 CA THR A 31 6.911 16.067 -3.339 1.00 0.00 C ATOM 472 C THR A 31 7.872 14.991 -2.756 1.00 0.00 C ATOM 473 O THR A 31 7.463 13.846 -2.509 1.00 0.00 O ATOM 474 CB THR A 31 6.253 16.875 -2.169 1.00 0.00 C ATOM 475 OG1 THR A 31 5.252 17.755 -2.710 1.00 0.00 O ATOM 476 CG2 THR A 31 7.269 17.703 -1.348 1.00 0.00 C ATOM 0 H THR A 31 4.911 15.850 -3.932 1.00 0.00 H new ATOM 0 HA THR A 31 7.519 16.712 -3.974 1.00 0.00 H new ATOM 0 HB THR A 31 5.814 16.147 -1.487 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.835 18.262 -1.983 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.746 18.237 -0.555 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.011 17.036 -0.909 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.767 18.420 -2.001 1.00 0.00 H new ATOM 484 N VAL A 32 9.144 15.407 -2.518 1.00 0.00 N ATOM 485 CA VAL A 32 10.234 14.550 -1.958 1.00 0.00 C ATOM 486 C VAL A 32 9.798 13.819 -0.663 1.00 0.00 C ATOM 487 O VAL A 32 10.270 12.707 -0.380 1.00 0.00 O ATOM 488 CB VAL A 32 11.530 15.411 -1.678 1.00 0.00 C ATOM 489 CG1 VAL A 32 12.712 14.554 -1.147 1.00 0.00 C ATOM 490 CG2 VAL A 32 11.949 16.203 -2.940 1.00 0.00 C ATOM 0 H VAL A 32 9.450 16.361 -2.711 1.00 0.00 H new ATOM 0 HA VAL A 32 10.458 13.791 -2.708 1.00 0.00 H new ATOM 0 HB VAL A 32 11.273 16.119 -0.890 1.00 0.00 H new ATOM 0 HG11 VAL A 32 13.576 15.195 -0.972 1.00 0.00 H new ATOM 0 HG12 VAL A 32 12.422 14.073 -0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 32 12.969 13.792 -1.883 1.00 0.00 H new ATOM 0 HG21 VAL A 32 12.843 16.788 -2.723 1.00 0.00 H new ATOM 0 HG22 VAL A 32 12.159 15.508 -3.753 1.00 0.00 H new ATOM 0 HG23 VAL A 32 11.141 16.872 -3.235 1.00 0.00 H new ATOM 500 N SER A 33 8.872 14.463 0.082 1.00 0.00 N ATOM 501 CA SER A 33 8.277 13.949 1.329 1.00 0.00 C ATOM 502 C SER A 33 7.799 12.483 1.207 1.00 0.00 C ATOM 503 O SER A 33 8.021 11.701 2.114 1.00 0.00 O ATOM 504 CB SER A 33 7.086 14.849 1.736 1.00 0.00 C ATOM 505 OG SER A 33 7.487 16.202 1.868 1.00 0.00 O ATOM 0 H SER A 33 8.510 15.380 -0.178 1.00 0.00 H new ATOM 0 HA SER A 33 9.055 13.969 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.297 14.772 0.988 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.667 14.498 2.679 1.00 0.00 H new ATOM 0 HG SER A 33 6.715 16.749 2.124 1.00 0.00 H new ATOM 511 N GLN A 34 7.184 12.119 0.064 1.00 0.00 N ATOM 512 CA GLN A 34 6.587 10.773 -0.129 1.00 0.00 C ATOM 513 C GLN A 34 7.664 9.660 -0.124 1.00 0.00 C ATOM 514 O GLN A 34 7.491 8.622 0.528 1.00 0.00 O ATOM 515 CB GLN A 34 5.758 10.715 -1.446 1.00 0.00 C ATOM 516 CG GLN A 34 4.883 9.443 -1.590 1.00 0.00 C ATOM 517 CD GLN A 34 4.030 9.394 -2.866 1.00 0.00 C ATOM 518 OE1 GLN A 34 3.648 10.424 -3.420 1.00 0.00 O ATOM 519 NE2 GLN A 34 3.682 8.194 -3.313 1.00 0.00 N ATOM 0 H GLN A 34 7.085 12.736 -0.743 1.00 0.00 H new ATOM 0 HA GLN A 34 5.919 10.595 0.714 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.114 11.593 -1.496 1.00 0.00 H new ATOM 0 HB3 GLN A 34 6.440 10.771 -2.294 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.532 8.567 -1.569 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.224 9.372 -0.725 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.013 7.356 -2.835 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.084 8.110 -4.135 1.00 0.00 H new ATOM 528 N CYS A 35 8.784 9.905 -0.836 1.00 0.00 N ATOM 529 CA CYS A 35 9.879 8.914 -0.976 1.00 0.00 C ATOM 530 C CYS A 35 10.774 8.883 0.273 1.00 0.00 C ATOM 531 O CYS A 35 11.270 7.817 0.666 1.00 0.00 O ATOM 532 CB CYS A 35 10.733 9.206 -2.219 1.00 0.00 C ATOM 533 SG CYS A 35 12.076 8.030 -2.454 1.00 0.00 S ATOM 0 H CYS A 35 8.957 10.783 -1.326 1.00 0.00 H new ATOM 0 HA CYS A 35 9.412 7.936 -1.090 1.00 0.00 H new ATOM 0 HB2 CYS A 35 10.093 9.197 -3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 35 11.149 10.210 -2.138 1.00 0.00 H new ATOM 0 HG CYS A 35 12.452 7.565 -1.300 1.00 0.00 H new ATOM 539 N LYS A 36 10.982 10.066 0.879 1.00 0.00 N ATOM 540 CA LYS A 36 11.716 10.201 2.149 1.00 0.00 C ATOM 541 C LYS A 36 10.995 9.404 3.249 1.00 0.00 C ATOM 542 O LYS A 36 11.603 8.583 3.942 1.00 0.00 O ATOM 543 CB LYS A 36 11.826 11.695 2.569 1.00 0.00 C ATOM 544 CG LYS A 36 12.384 11.904 3.998 1.00 0.00 C ATOM 545 CD LYS A 36 12.404 13.377 4.446 1.00 0.00 C ATOM 546 CE LYS A 36 12.867 13.532 5.903 1.00 0.00 C ATOM 547 NZ LYS A 36 14.256 13.036 6.108 1.00 0.00 N ATOM 0 H LYS A 36 10.647 10.953 0.503 1.00 0.00 H new ATOM 0 HA LYS A 36 12.723 9.807 2.011 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.468 12.216 1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.840 12.155 2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.782 11.328 4.701 1.00 0.00 H new ATOM 0 HG3 LYS A 36 13.398 11.506 4.044 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.067 13.945 3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.407 13.803 4.336 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.812 14.582 6.190 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.188 12.986 6.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 14.568 13.267 7.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.280 12.005 5.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.891 13.489 5.420 1.00 0.00 H new ATOM 561 N ASN A 37 9.683 9.668 3.376 1.00 0.00 N ATOM 562 CA ASN A 37 8.806 8.994 4.344 1.00 0.00 C ATOM 563 C ASN A 37 8.766 7.478 4.107 1.00 0.00 C ATOM 564 O ASN A 37 8.859 6.736 5.071 1.00 0.00 O ATOM 565 CB ASN A 37 7.366 9.596 4.358 1.00 0.00 C ATOM 566 CG ASN A 37 7.251 10.941 5.114 1.00 0.00 C ATOM 567 OD1 ASN A 37 8.260 11.807 5.012 1.00 0.00 O flip ATOM 568 ND2 ASN A 37 6.246 11.204 5.777 1.00 0.00 N flip ATOM 0 H ASN A 37 9.200 10.361 2.804 1.00 0.00 H new ATOM 0 HA ASN A 37 9.237 9.170 5.329 1.00 0.00 H new ATOM 0 HB2 ASN A 37 7.034 9.740 3.330 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.687 8.876 4.814 1.00 0.00 H new ATOM 0 HD21 ASN A 37 5.486 10.527 5.841 1.00 0.00 H new ATOM 0 HD22 ASN A 37 6.174 12.099 6.261 1.00 0.00 H new ATOM 575 N PHE A 38 8.723 7.049 2.817 1.00 0.00 N ATOM 576 CA PHE A 38 8.599 5.614 2.410 1.00 0.00 C ATOM 577 C PHE A 38 9.574 4.709 3.185 1.00 0.00 C ATOM 578 O PHE A 38 9.205 3.598 3.602 1.00 0.00 O ATOM 579 CB PHE A 38 8.870 5.466 0.881 1.00 0.00 C ATOM 580 CG PHE A 38 8.998 4.021 0.350 1.00 0.00 C ATOM 581 CD1 PHE A 38 8.014 3.061 0.599 1.00 0.00 C ATOM 582 CD2 PHE A 38 10.116 3.623 -0.402 1.00 0.00 C ATOM 583 CE1 PHE A 38 8.137 1.764 0.124 1.00 0.00 C ATOM 584 CE2 PHE A 38 10.233 2.326 -0.876 1.00 0.00 C ATOM 585 CZ PHE A 38 9.245 1.397 -0.612 1.00 0.00 C ATOM 0 H PHE A 38 8.773 7.688 2.024 1.00 0.00 H new ATOM 0 HA PHE A 38 7.582 5.299 2.644 1.00 0.00 H new ATOM 0 HB2 PHE A 38 8.063 5.960 0.340 1.00 0.00 H new ATOM 0 HB3 PHE A 38 9.789 6.002 0.642 1.00 0.00 H new ATOM 0 HD1 PHE A 38 7.141 3.334 1.173 1.00 0.00 H new ATOM 0 HD2 PHE A 38 10.896 4.339 -0.614 1.00 0.00 H new ATOM 0 HE1 PHE A 38 7.364 1.039 0.331 1.00 0.00 H new ATOM 0 HE2 PHE A 38 11.100 2.040 -1.454 1.00 0.00 H new ATOM 0 HZ PHE A 38 9.340 0.386 -0.981 1.00 0.00 H new ATOM 595 N TYR A 39 10.785 5.248 3.408 1.00 0.00 N ATOM 596 CA TYR A 39 11.877 4.549 4.093 1.00 0.00 C ATOM 597 C TYR A 39 11.428 4.066 5.493 1.00 0.00 C ATOM 598 O TYR A 39 11.614 2.906 5.838 1.00 0.00 O ATOM 599 CB TYR A 39 13.117 5.483 4.201 1.00 0.00 C ATOM 600 CG TYR A 39 14.451 4.730 4.347 1.00 0.00 C ATOM 601 CD1 TYR A 39 15.106 4.244 3.218 1.00 0.00 C ATOM 602 CD2 TYR A 39 15.036 4.488 5.591 1.00 0.00 C ATOM 603 CE1 TYR A 39 16.295 3.549 3.324 1.00 0.00 C ATOM 604 CE2 TYR A 39 16.229 3.793 5.698 1.00 0.00 C ATOM 605 CZ TYR A 39 16.851 3.322 4.562 1.00 0.00 C ATOM 606 OH TYR A 39 18.039 2.626 4.660 1.00 0.00 O ATOM 0 H TYR A 39 11.032 6.193 3.113 1.00 0.00 H new ATOM 0 HA TYR A 39 12.151 3.670 3.510 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.162 6.115 3.314 1.00 0.00 H new ATOM 0 HB3 TYR A 39 12.988 6.145 5.058 1.00 0.00 H new ATOM 0 HD1 TYR A 39 14.676 4.414 2.242 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.550 4.849 6.485 1.00 0.00 H new ATOM 0 HE1 TYR A 39 16.788 3.184 2.435 1.00 0.00 H new ATOM 0 HE2 TYR A 39 16.670 3.621 6.668 1.00 0.00 H new ATOM 0 HH TYR A 39 18.298 2.552 5.602 1.00 0.00 H new ATOM 616 N PHE A 40 10.780 4.965 6.251 1.00 0.00 N ATOM 617 CA PHE A 40 10.323 4.696 7.634 1.00 0.00 C ATOM 618 C PHE A 40 8.780 4.622 7.745 1.00 0.00 C ATOM 619 O PHE A 40 8.247 4.521 8.855 1.00 0.00 O ATOM 620 CB PHE A 40 10.910 5.771 8.603 1.00 0.00 C ATOM 621 CG PHE A 40 10.588 7.233 8.260 1.00 0.00 C ATOM 622 CD1 PHE A 40 11.395 7.957 7.378 1.00 0.00 C ATOM 623 CD2 PHE A 40 9.494 7.892 8.834 1.00 0.00 C ATOM 624 CE1 PHE A 40 11.124 9.285 7.088 1.00 0.00 C ATOM 625 CE2 PHE A 40 9.227 9.220 8.543 1.00 0.00 C ATOM 626 CZ PHE A 40 10.042 9.915 7.670 1.00 0.00 C ATOM 0 H PHE A 40 10.555 5.905 5.925 1.00 0.00 H new ATOM 0 HA PHE A 40 10.696 3.713 7.923 1.00 0.00 H new ATOM 0 HB2 PHE A 40 10.543 5.565 9.608 1.00 0.00 H new ATOM 0 HB3 PHE A 40 11.993 5.655 8.630 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.243 7.474 6.915 1.00 0.00 H new ATOM 0 HD2 PHE A 40 8.848 7.357 9.514 1.00 0.00 H new ATOM 0 HE1 PHE A 40 11.761 9.828 6.405 1.00 0.00 H new ATOM 0 HE2 PHE A 40 8.381 9.713 8.999 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.833 10.950 7.443 1.00 0.00 H new ATOM 770 N LEU A 48 16.447 -1.411 2.994 1.00 0.00 N ATOM 771 CA LEU A 48 16.369 -0.710 1.686 1.00 0.00 C ATOM 772 C LEU A 48 17.756 -0.147 1.276 1.00 0.00 C ATOM 773 O LEU A 48 18.026 0.050 0.080 1.00 0.00 O ATOM 774 CB LEU A 48 15.258 0.394 1.769 1.00 0.00 C ATOM 775 CG LEU A 48 14.799 1.134 0.452 1.00 0.00 C ATOM 776 CD1 LEU A 48 15.730 2.300 0.057 1.00 0.00 C ATOM 777 CD2 LEU A 48 14.623 0.141 -0.713 1.00 0.00 C ATOM 0 HA LEU A 48 16.089 -1.410 0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.374 -0.065 2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 48 15.605 1.155 2.468 1.00 0.00 H new ATOM 0 HG LEU A 48 13.829 1.579 0.673 1.00 0.00 H new ATOM 0 HD11 LEU A 48 15.361 2.767 -0.856 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.750 3.037 0.860 1.00 0.00 H new ATOM 0 HD13 LEU A 48 16.737 1.920 -0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 48 14.307 0.680 -1.606 1.00 0.00 H new ATOM 0 HD22 LEU A 48 15.570 -0.361 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 48 13.868 -0.599 -0.449 1.00 0.00 H new ATOM 789 N ASP A 49 18.640 0.070 2.278 1.00 0.00 N ATOM 790 CA ASP A 49 20.039 0.523 2.051 1.00 0.00 C ATOM 791 C ASP A 49 20.790 -0.425 1.101 1.00 0.00 C ATOM 792 O ASP A 49 21.612 0.030 0.316 1.00 0.00 O ATOM 793 CB ASP A 49 20.817 0.624 3.400 1.00 0.00 C ATOM 794 CG ASP A 49 22.295 1.087 3.256 1.00 0.00 C ATOM 795 OD1 ASP A 49 22.552 2.312 3.285 1.00 0.00 O ATOM 796 OD2 ASP A 49 23.210 0.227 3.143 1.00 0.00 O ATOM 0 H ASP A 49 18.408 -0.062 3.263 1.00 0.00 H new ATOM 0 HA ASP A 49 19.985 1.510 1.591 1.00 0.00 H new ATOM 0 HB2 ASP A 49 20.293 1.319 4.056 1.00 0.00 H new ATOM 0 HB3 ASP A 49 20.800 -0.350 3.889 1.00 0.00 H new ATOM 801 N GLU A 50 20.479 -1.737 1.171 1.00 0.00 N ATOM 802 CA GLU A 50 21.183 -2.784 0.395 1.00 0.00 C ATOM 803 C GLU A 50 21.055 -2.566 -1.130 1.00 0.00 C ATOM 804 O GLU A 50 21.989 -2.848 -1.876 1.00 0.00 O ATOM 805 CB GLU A 50 20.674 -4.198 0.778 1.00 0.00 C ATOM 806 CG GLU A 50 21.462 -5.357 0.127 1.00 0.00 C ATOM 807 CD GLU A 50 20.948 -6.761 0.512 1.00 0.00 C ATOM 808 OE1 GLU A 50 19.764 -7.060 0.248 1.00 0.00 O ATOM 809 OE2 GLU A 50 21.727 -7.572 1.062 1.00 0.00 O ATOM 0 H GLU A 50 19.734 -2.101 1.765 1.00 0.00 H new ATOM 0 HA GLU A 50 22.240 -2.708 0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 50 20.720 -4.307 1.862 1.00 0.00 H new ATOM 0 HB3 GLU A 50 19.625 -4.283 0.494 1.00 0.00 H new ATOM 0 HG2 GLU A 50 21.417 -5.250 -0.957 1.00 0.00 H new ATOM 0 HG3 GLU A 50 22.511 -5.275 0.412 1.00 0.00 H new ATOM 816 N ILE A 51 19.907 -2.031 -1.567 1.00 0.00 N ATOM 817 CA ILE A 51 19.644 -1.737 -2.996 1.00 0.00 C ATOM 818 C ILE A 51 20.634 -0.648 -3.482 1.00 0.00 C ATOM 819 O ILE A 51 21.187 -0.735 -4.587 1.00 0.00 O ATOM 820 CB ILE A 51 18.133 -1.297 -3.234 1.00 0.00 C ATOM 821 CG1 ILE A 51 17.127 -2.491 -3.005 1.00 0.00 C ATOM 822 CG2 ILE A 51 17.923 -0.694 -4.649 1.00 0.00 C ATOM 823 CD1 ILE A 51 16.992 -2.997 -1.575 1.00 0.00 C ATOM 0 H ILE A 51 19.133 -1.788 -0.949 1.00 0.00 H new ATOM 0 HA ILE A 51 19.799 -2.645 -3.579 1.00 0.00 H new ATOM 0 HB ILE A 51 17.921 -0.524 -2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 51 16.142 -2.179 -3.352 1.00 0.00 H new ATOM 0 HG13 ILE A 51 17.437 -3.325 -3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 51 16.879 -0.407 -4.771 1.00 0.00 H new ATOM 0 HG22 ILE A 51 18.557 0.184 -4.768 1.00 0.00 H new ATOM 0 HG23 ILE A 51 18.185 -1.436 -5.403 1.00 0.00 H new ATOM 0 HD11 ILE A 51 16.274 -3.816 -1.545 1.00 0.00 H new ATOM 0 HD12 ILE A 51 17.961 -3.350 -1.221 1.00 0.00 H new ATOM 0 HD13 ILE A 51 16.645 -2.187 -0.934 1.00 0.00 H new ATOM 835 N LEU A 52 20.885 0.333 -2.603 1.00 0.00 N ATOM 836 CA LEU A 52 21.844 1.430 -2.842 1.00 0.00 C ATOM 837 C LEU A 52 23.295 0.976 -2.600 1.00 0.00 C ATOM 838 O LEU A 52 24.224 1.501 -3.217 1.00 0.00 O ATOM 839 CB LEU A 52 21.512 2.655 -1.939 1.00 0.00 C ATOM 840 CG LEU A 52 20.251 3.482 -2.332 1.00 0.00 C ATOM 841 CD1 LEU A 52 20.359 3.960 -3.786 1.00 0.00 C ATOM 842 CD2 LEU A 52 18.942 2.706 -2.099 1.00 0.00 C ATOM 0 H LEU A 52 20.424 0.391 -1.695 1.00 0.00 H new ATOM 0 HA LEU A 52 21.751 1.723 -3.888 1.00 0.00 H new ATOM 0 HB2 LEU A 52 21.384 2.301 -0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 52 22.373 3.323 -1.939 1.00 0.00 H new ATOM 0 HG LEU A 52 20.216 4.353 -1.677 1.00 0.00 H new ATOM 0 HD11 LEU A 52 19.471 4.536 -4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 52 21.244 4.586 -3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 52 20.439 3.097 -4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 52 18.094 3.327 -2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 52 18.947 1.796 -2.699 1.00 0.00 H new ATOM 0 HD23 LEU A 52 18.857 2.445 -1.044 1.00 0.00 H new ATOM 854 N GLN A 53 23.460 -0.012 -1.707 1.00 0.00 N ATOM 855 CA GLN A 53 24.774 -0.528 -1.284 1.00 0.00 C ATOM 856 C GLN A 53 25.404 -1.320 -2.431 1.00 0.00 C ATOM 857 O GLN A 53 26.579 -1.149 -2.741 1.00 0.00 O ATOM 858 CB GLN A 53 24.611 -1.413 -0.013 1.00 0.00 C ATOM 859 CG GLN A 53 25.931 -1.921 0.599 1.00 0.00 C ATOM 860 CD GLN A 53 26.858 -0.809 1.111 1.00 0.00 C ATOM 861 OE1 GLN A 53 28.081 -0.934 1.055 1.00 0.00 O ATOM 862 NE2 GLN A 53 26.289 0.272 1.652 1.00 0.00 N ATOM 0 H GLN A 53 22.677 -0.481 -1.252 1.00 0.00 H new ATOM 0 HA GLN A 53 25.434 0.303 -1.035 1.00 0.00 H new ATOM 0 HB2 GLN A 53 24.073 -0.841 0.743 1.00 0.00 H new ATOM 0 HB3 GLN A 53 23.990 -2.273 -0.264 1.00 0.00 H new ATOM 0 HG2 GLN A 53 25.700 -2.594 1.424 1.00 0.00 H new ATOM 0 HG3 GLN A 53 26.464 -2.506 -0.150 1.00 0.00 H new ATOM 0 HE21 GLN A 53 25.273 0.350 1.686 1.00 0.00 H new ATOM 0 HE22 GLN A 53 26.871 1.019 2.031 1.00 0.00 H new ATOM 871 N GLN A 54 24.579 -2.154 -3.075 1.00 0.00 N ATOM 872 CA GLN A 54 24.963 -2.934 -4.262 1.00 0.00 C ATOM 873 C GLN A 54 25.157 -1.994 -5.467 1.00 0.00 C ATOM 874 O GLN A 54 26.117 -2.135 -6.215 1.00 0.00 O ATOM 875 CB GLN A 54 23.898 -4.020 -4.563 1.00 0.00 C ATOM 876 CG GLN A 54 23.701 -5.048 -3.426 1.00 0.00 C ATOM 877 CD GLN A 54 24.953 -5.878 -3.103 1.00 0.00 C ATOM 878 OE1 GLN A 54 25.787 -6.155 -3.971 1.00 0.00 O ATOM 879 NE2 GLN A 54 25.085 -6.289 -1.849 1.00 0.00 N ATOM 0 H GLN A 54 23.614 -2.309 -2.784 1.00 0.00 H new ATOM 0 HA GLN A 54 25.908 -3.440 -4.067 1.00 0.00 H new ATOM 0 HB2 GLN A 54 22.945 -3.532 -4.765 1.00 0.00 H new ATOM 0 HB3 GLN A 54 24.183 -4.550 -5.472 1.00 0.00 H new ATOM 0 HG2 GLN A 54 23.386 -4.521 -2.525 1.00 0.00 H new ATOM 0 HG3 GLN A 54 22.891 -5.724 -3.699 1.00 0.00 H new ATOM 0 HE21 GLN A 54 24.379 -6.044 -1.155 1.00 0.00 H new ATOM 0 HE22 GLN A 54 25.893 -6.850 -1.579 1.00 0.00 H new ATOM 888 N HIS A 55 24.249 -0.999 -5.604 1.00 0.00 N ATOM 889 CA HIS A 55 24.337 0.060 -6.648 1.00 0.00 C ATOM 890 C HIS A 55 25.671 0.838 -6.541 1.00 0.00 C ATOM 891 O HIS A 55 26.212 1.297 -7.550 1.00 0.00 O ATOM 892 CB HIS A 55 23.119 1.024 -6.524 1.00 0.00 C ATOM 893 CG HIS A 55 23.164 2.225 -7.439 1.00 0.00 C ATOM 894 ND1 HIS A 55 23.072 2.132 -8.809 1.00 0.00 N ATOM 895 CD2 HIS A 55 23.304 3.549 -7.170 1.00 0.00 C ATOM 896 CE1 HIS A 55 23.167 3.332 -9.344 1.00 0.00 C ATOM 897 NE2 HIS A 55 23.304 4.212 -8.375 1.00 0.00 N ATOM 0 H HIS A 55 23.435 -0.904 -4.997 1.00 0.00 H new ATOM 0 HA HIS A 55 24.313 -0.414 -7.629 1.00 0.00 H new ATOM 0 HB2 HIS A 55 22.207 0.463 -6.729 1.00 0.00 H new ATOM 0 HB3 HIS A 55 23.053 1.373 -5.493 1.00 0.00 H new ATOM 0 HD1 HIS A 55 22.949 1.265 -9.331 1.00 0.00 H new ATOM 0 HD2 HIS A 55 23.398 3.998 -6.192 1.00 0.00 H new ATOM 0 HE1 HIS A 55 23.137 3.556 -10.400 1.00 0.00 H new ATOM 906 N LYS A 56 26.175 0.963 -5.305 1.00 0.00 N ATOM 907 CA LYS A 56 27.439 1.651 -5.007 1.00 0.00 C ATOM 908 C LYS A 56 28.655 0.751 -5.325 1.00 0.00 C ATOM 909 O LYS A 56 29.444 1.067 -6.222 1.00 0.00 O ATOM 910 CB LYS A 56 27.439 2.091 -3.513 1.00 0.00 C ATOM 911 CG LYS A 56 28.756 2.732 -3.018 1.00 0.00 C ATOM 912 CD LYS A 56 28.702 3.179 -1.539 1.00 0.00 C ATOM 913 CE LYS A 56 30.058 3.710 -1.029 1.00 0.00 C ATOM 914 NZ LYS A 56 30.577 4.829 -1.861 1.00 0.00 N ATOM 0 H LYS A 56 25.713 0.586 -4.477 1.00 0.00 H new ATOM 0 HA LYS A 56 27.523 2.534 -5.640 1.00 0.00 H new ATOM 0 HB2 LYS A 56 26.627 2.802 -3.360 1.00 0.00 H new ATOM 0 HB3 LYS A 56 27.222 1.221 -2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 56 29.569 2.018 -3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 56 28.989 3.594 -3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 56 27.946 3.956 -1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 56 28.390 2.338 -0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 56 29.949 4.047 0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 56 30.785 2.898 -1.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 31.163 5.456 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 31.152 4.446 -2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 29.779 5.369 -2.253 1.00 0.00 H new ATOM 928 N LEU A 57 28.759 -0.405 -4.627 1.00 0.00 N ATOM 929 CA LEU A 57 29.984 -1.241 -4.620 1.00 0.00 C ATOM 930 C LEU A 57 30.268 -1.873 -5.997 1.00 0.00 C ATOM 931 O LEU A 57 31.430 -1.984 -6.397 1.00 0.00 O ATOM 932 CB LEU A 57 29.943 -2.301 -3.462 1.00 0.00 C ATOM 933 CG LEU A 57 28.798 -3.395 -3.461 1.00 0.00 C ATOM 934 CD1 LEU A 57 29.119 -4.609 -4.365 1.00 0.00 C ATOM 935 CD2 LEU A 57 28.469 -3.867 -2.017 1.00 0.00 C ATOM 0 H LEU A 57 28.002 -0.782 -4.057 1.00 0.00 H new ATOM 0 HA LEU A 57 30.828 -0.582 -4.417 1.00 0.00 H new ATOM 0 HB2 LEU A 57 30.899 -2.825 -3.462 1.00 0.00 H new ATOM 0 HB3 LEU A 57 29.878 -1.756 -2.520 1.00 0.00 H new ATOM 0 HG LEU A 57 27.918 -2.909 -3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 57 28.296 -5.323 -4.321 1.00 0.00 H new ATOM 0 HD12 LEU A 57 29.253 -4.272 -5.393 1.00 0.00 H new ATOM 0 HD13 LEU A 57 30.034 -5.089 -4.018 1.00 0.00 H new ATOM 0 HD21 LEU A 57 27.679 -4.618 -2.051 1.00 0.00 H new ATOM 0 HD22 LEU A 57 29.361 -4.299 -1.563 1.00 0.00 H new ATOM 0 HD23 LEU A 57 28.136 -3.016 -1.423 1.00 0.00 H new ATOM 947 N LYS A 58 29.193 -2.255 -6.719 1.00 0.00 N ATOM 948 CA LYS A 58 29.295 -2.856 -8.070 1.00 0.00 C ATOM 949 C LYS A 58 29.810 -1.832 -9.090 1.00 0.00 C ATOM 950 O LYS A 58 30.622 -2.162 -9.958 1.00 0.00 O ATOM 951 CB LYS A 58 27.920 -3.404 -8.536 1.00 0.00 C ATOM 952 CG LYS A 58 27.395 -4.622 -7.744 1.00 0.00 C ATOM 953 CD LYS A 58 25.970 -5.035 -8.183 1.00 0.00 C ATOM 954 CE LYS A 58 25.464 -6.306 -7.479 1.00 0.00 C ATOM 955 NZ LYS A 58 26.306 -7.492 -7.790 1.00 0.00 N ATOM 0 H LYS A 58 28.234 -2.157 -6.386 1.00 0.00 H new ATOM 0 HA LYS A 58 30.005 -3.681 -8.009 1.00 0.00 H new ATOM 0 HB2 LYS A 58 27.185 -2.602 -8.467 1.00 0.00 H new ATOM 0 HB3 LYS A 58 27.994 -3.679 -9.588 1.00 0.00 H new ATOM 0 HG2 LYS A 58 28.074 -5.463 -7.883 1.00 0.00 H new ATOM 0 HG3 LYS A 58 27.392 -4.387 -6.680 1.00 0.00 H new ATOM 0 HD2 LYS A 58 25.282 -4.215 -7.978 1.00 0.00 H new ATOM 0 HD3 LYS A 58 25.961 -5.196 -9.261 1.00 0.00 H new ATOM 0 HE2 LYS A 58 25.453 -6.143 -6.401 1.00 0.00 H new ATOM 0 HE3 LYS A 58 24.436 -6.503 -7.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 25.847 -8.350 -7.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 26.422 -7.575 -8.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 27.239 -7.382 -7.345 1.00 0.00 H new ATOM 969 N MET A 59 29.325 -0.585 -8.951 1.00 0.00 N ATOM 970 CA MET A 59 29.650 0.519 -9.873 1.00 0.00 C ATOM 971 C MET A 59 31.126 0.932 -9.739 1.00 0.00 C ATOM 972 O MET A 59 31.801 1.155 -10.738 1.00 0.00 O ATOM 973 CB MET A 59 28.709 1.730 -9.612 1.00 0.00 C ATOM 974 CG MET A 59 28.892 2.907 -10.583 1.00 0.00 C ATOM 975 SD MET A 59 28.697 2.437 -12.323 1.00 0.00 S ATOM 976 CE MET A 59 26.997 1.862 -12.380 1.00 0.00 C ATOM 0 H MET A 59 28.696 -0.314 -8.195 1.00 0.00 H new ATOM 0 HA MET A 59 29.494 0.173 -10.895 1.00 0.00 H new ATOM 0 HB2 MET A 59 27.676 1.388 -9.668 1.00 0.00 H new ATOM 0 HB3 MET A 59 28.872 2.087 -8.595 1.00 0.00 H new ATOM 0 HG2 MET A 59 28.168 3.685 -10.341 1.00 0.00 H new ATOM 0 HG3 MET A 59 29.883 3.337 -10.439 1.00 0.00 H new ATOM 0 HE1 MET A 59 26.698 1.714 -13.418 1.00 0.00 H new ATOM 0 HE2 MET A 59 26.914 0.919 -11.840 1.00 0.00 H new ATOM 0 HE3 MET A 59 26.346 2.604 -11.917 1.00 0.00 H new ATOM 986 N GLU A 60 31.613 0.982 -8.492 1.00 0.00 N ATOM 987 CA GLU A 60 32.972 1.457 -8.167 1.00 0.00 C ATOM 988 C GLU A 60 34.054 0.425 -8.543 1.00 0.00 C ATOM 989 O GLU A 60 35.130 0.802 -9.026 1.00 0.00 O ATOM 990 CB GLU A 60 33.050 1.795 -6.662 1.00 0.00 C ATOM 991 CG GLU A 60 32.103 2.926 -6.217 1.00 0.00 C ATOM 992 CD GLU A 60 32.097 3.138 -4.693 1.00 0.00 C ATOM 993 OE1 GLU A 60 31.837 2.163 -3.956 1.00 0.00 O ATOM 994 OE2 GLU A 60 32.325 4.276 -4.221 1.00 0.00 O ATOM 0 H GLU A 60 31.076 0.694 -7.674 1.00 0.00 H new ATOM 0 HA GLU A 60 33.167 2.352 -8.758 1.00 0.00 H new ATOM 0 HB2 GLU A 60 32.821 0.898 -6.088 1.00 0.00 H new ATOM 0 HB3 GLU A 60 34.074 2.077 -6.417 1.00 0.00 H new ATOM 0 HG2 GLU A 60 32.399 3.854 -6.707 1.00 0.00 H new ATOM 0 HG3 GLU A 60 31.091 2.698 -6.551 1.00 0.00 H new ATOM 1001 N LYS A 61 33.765 -0.876 -8.332 1.00 0.00 N ATOM 1002 CA LYS A 61 34.760 -1.944 -8.553 1.00 0.00 C ATOM 1003 C LYS A 61 35.050 -2.140 -10.052 1.00 0.00 C ATOM 1004 O LYS A 61 36.217 -2.307 -10.443 1.00 0.00 O ATOM 1005 CB LYS A 61 34.335 -3.277 -7.880 1.00 0.00 C ATOM 1006 CG LYS A 61 33.039 -3.915 -8.423 1.00 0.00 C ATOM 1007 CD LYS A 61 32.743 -5.306 -7.810 1.00 0.00 C ATOM 1008 CE LYS A 61 33.850 -6.334 -8.123 1.00 0.00 C ATOM 1009 NZ LYS A 61 33.517 -7.695 -7.631 1.00 0.00 N ATOM 0 H LYS A 61 32.856 -1.210 -8.011 1.00 0.00 H new ATOM 0 HA LYS A 61 35.686 -1.624 -8.076 1.00 0.00 H new ATOM 0 HB2 LYS A 61 35.147 -3.995 -7.993 1.00 0.00 H new ATOM 0 HB3 LYS A 61 34.212 -3.101 -6.811 1.00 0.00 H new ATOM 0 HG2 LYS A 61 32.200 -3.249 -8.219 1.00 0.00 H new ATOM 0 HG3 LYS A 61 33.114 -4.011 -9.506 1.00 0.00 H new ATOM 0 HD2 LYS A 61 32.636 -5.209 -6.730 1.00 0.00 H new ATOM 0 HD3 LYS A 61 31.791 -5.674 -8.193 1.00 0.00 H new ATOM 0 HE2 LYS A 61 34.014 -6.370 -9.200 1.00 0.00 H new ATOM 0 HE3 LYS A 61 34.785 -6.006 -7.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 34.292 -8.348 -7.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 33.387 -7.669 -6.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 32.639 -8.022 -8.083 1.00 0.00 H new ATOM 1023 N GLU A 62 33.990 -2.083 -10.890 1.00 0.00 N ATOM 1024 CA GLU A 62 34.134 -2.154 -12.355 1.00 0.00 C ATOM 1025 C GLU A 62 34.760 -0.856 -12.889 1.00 0.00 C ATOM 1026 O GLU A 62 35.496 -0.889 -13.864 1.00 0.00 O ATOM 1027 CB GLU A 62 32.776 -2.414 -13.063 1.00 0.00 C ATOM 1028 CG GLU A 62 31.723 -1.293 -12.903 1.00 0.00 C ATOM 1029 CD GLU A 62 30.495 -1.477 -13.804 1.00 0.00 C ATOM 1030 OE1 GLU A 62 29.656 -2.349 -13.503 1.00 0.00 O ATOM 1031 OE2 GLU A 62 30.378 -0.769 -14.828 1.00 0.00 O ATOM 0 H GLU A 62 33.025 -1.988 -10.572 1.00 0.00 H new ATOM 0 HA GLU A 62 34.790 -2.996 -12.577 1.00 0.00 H new ATOM 0 HB2 GLU A 62 32.962 -2.566 -14.126 1.00 0.00 H new ATOM 0 HB3 GLU A 62 32.356 -3.343 -12.677 1.00 0.00 H new ATOM 0 HG2 GLU A 62 31.399 -1.255 -11.863 1.00 0.00 H new ATOM 0 HG3 GLU A 62 32.188 -0.333 -13.127 1.00 0.00 H new ATOM 1038 N ARG A 63 34.457 0.275 -12.203 1.00 0.00 N ATOM 1039 CA ARG A 63 34.919 1.626 -12.583 1.00 0.00 C ATOM 1040 C ARG A 63 36.447 1.680 -12.600 1.00 0.00 C ATOM 1041 O ARG A 63 37.040 2.115 -13.582 1.00 0.00 O ATOM 1042 CB ARG A 63 34.339 2.676 -11.610 1.00 0.00 C ATOM 1043 CG ARG A 63 34.672 4.150 -11.918 1.00 0.00 C ATOM 1044 CD ARG A 63 33.949 5.111 -10.946 1.00 0.00 C ATOM 1045 NE ARG A 63 34.206 6.538 -11.248 1.00 0.00 N ATOM 1046 CZ ARG A 63 33.255 7.460 -11.501 1.00 0.00 C ATOM 1047 NH1 ARG A 63 31.971 7.114 -11.617 1.00 0.00 N ATOM 1048 NH2 ARG A 63 33.603 8.725 -11.670 1.00 0.00 N ATOM 0 H ARG A 63 33.879 0.270 -11.363 1.00 0.00 H new ATOM 0 HA ARG A 63 34.562 1.854 -13.587 1.00 0.00 H new ATOM 0 HB2 ARG A 63 33.255 2.566 -11.595 1.00 0.00 H new ATOM 0 HB3 ARG A 63 34.697 2.447 -10.606 1.00 0.00 H new ATOM 0 HG2 ARG A 63 35.749 4.303 -11.848 1.00 0.00 H new ATOM 0 HG3 ARG A 63 34.383 4.383 -12.943 1.00 0.00 H new ATOM 0 HD2 ARG A 63 32.876 4.923 -10.989 1.00 0.00 H new ATOM 0 HD3 ARG A 63 34.270 4.897 -9.926 1.00 0.00 H new ATOM 0 HE ARG A 63 35.178 6.847 -11.266 1.00 0.00 H new ATOM 0 HH11 ARG A 63 31.695 6.138 -11.514 1.00 0.00 H new ATOM 0 HH12 ARG A 63 31.266 7.826 -11.809 1.00 0.00 H new ATOM 0 HH21 ARG A 63 34.584 8.997 -11.609 1.00 0.00 H new ATOM 0 HH22 ARG A 63 32.890 9.429 -11.862 1.00 0.00 H new ATOM 1062 N ASN A 64 37.066 1.172 -11.519 1.00 0.00 N ATOM 1063 CA ASN A 64 38.530 1.083 -11.401 1.00 0.00 C ATOM 1064 C ASN A 64 39.114 0.257 -12.566 1.00 0.00 C ATOM 1065 O ASN A 64 40.025 0.704 -13.260 1.00 0.00 O ATOM 1066 CB ASN A 64 38.927 0.452 -10.039 1.00 0.00 C ATOM 1067 CG ASN A 64 40.441 0.467 -9.777 1.00 0.00 C ATOM 1068 OD1 ASN A 64 41.143 1.388 -10.190 1.00 0.00 O ATOM 1069 ND2 ASN A 64 40.949 -0.546 -9.085 1.00 0.00 N ATOM 0 H ASN A 64 36.566 0.813 -10.706 1.00 0.00 H new ATOM 0 HA ASN A 64 38.943 2.091 -11.449 1.00 0.00 H new ATOM 0 HB2 ASN A 64 38.422 0.990 -9.237 1.00 0.00 H new ATOM 0 HB3 ASN A 64 38.570 -0.578 -10.006 1.00 0.00 H new ATOM 0 HD21 ASN A 64 41.948 -0.575 -8.882 1.00 0.00 H new ATOM 0 HD22 ASN A 64 40.340 -1.295 -8.756 1.00 0.00 H new