USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 581 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 50 HIS HD1 : A 50 HIS ND1 : A 601 ZNZN :(H bumps) USER MOD NoAdj-H: A 53 HIS HD1 : A 53 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 GLN : amide:sc= -0.0222 X(o=-0.022,f=0.089) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00615 USER MOD Single : A 8 MET CE :methyl -169:sc= 0 (180deg=-0.103) USER MOD Single : A 10 SER OG : rot 180:sc=-0.00309 USER MOD Single : A 15 CYS SG : rot 76:sc= 0.416 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.536 K(o=0.54,f=-0.017) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 49 ASN : amide:sc= -0.0118 X(o=-0.012,f=0) USER MOD Single : A 51 SER OG : rot -170:sc= -0.575 USER MOD Single : A 54 ASN :FLIP amide:sc= -0.679 F(o=-3.5!,f=-0.68) USER MOD Single : A 57 MET CE :methyl -124:sc= -0.413 (180deg=-1.4) USER MOD Single : A 58 SER OG : rot 81:sc= 1.22 USER MOD Single : A 62 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.128) USER MOD Single : A 63 GLN : amide:sc= -2.05 K(o=-2.1,f=-7!) USER MOD Single : A 64 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 65 ASN :FLIP amide:sc= -0.448 F(o=-1.3,f=-0.45) USER MOD Single : A 71 GLN :FLIP amide:sc= -1.34 F(o=-4.8!,f=-1.3) USER MOD Single : A 72 GLN : amide:sc= -0.109 K(o=-0.11,f=-0.86) USER MOD Single : A 77 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.000 -27.850 40.239 1.00 0.00 N ATOM 2 CA GLY A 1 -5.226 -28.126 39.043 1.00 0.00 C ATOM 3 C GLY A 1 -5.336 -27.019 38.014 1.00 0.00 C ATOM 4 O GLY A 1 -6.437 -26.622 37.633 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.892 -28.636 40.911 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.660 -26.970 40.677 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.004 -27.746 39.987 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.179 -28.263 39.315 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.566 -29.063 38.602 1.00 0.00 H new ATOM 8 N SER A 2 -4.190 -26.517 37.562 1.00 0.00 N ATOM 9 CA SER A 2 -4.162 -25.444 36.575 1.00 0.00 C ATOM 10 C SER A 2 -2.916 -25.544 35.700 1.00 0.00 C ATOM 11 O SER A 2 -1.891 -26.082 36.120 1.00 0.00 O ATOM 12 CB SER A 2 -4.204 -24.082 37.269 1.00 0.00 C ATOM 13 OG SER A 2 -3.102 -23.922 38.146 1.00 0.00 O ATOM 0 H SER A 2 -3.270 -26.836 37.864 1.00 0.00 H new ATOM 0 HA SER A 2 -5.041 -25.546 35.939 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.196 -23.289 36.521 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.135 -23.984 37.828 1.00 0.00 H new ATOM 0 HG SER A 2 -3.151 -23.043 38.576 1.00 0.00 H new ATOM 19 N SER A 3 -3.012 -25.022 34.482 1.00 0.00 N ATOM 20 CA SER A 3 -1.895 -25.055 33.545 1.00 0.00 C ATOM 21 C SER A 3 -2.226 -24.274 32.277 1.00 0.00 C ATOM 22 O SER A 3 -3.377 -24.231 31.844 1.00 0.00 O ATOM 23 CB SER A 3 -1.542 -26.500 33.190 1.00 0.00 C ATOM 24 OG SER A 3 -0.484 -26.550 32.249 1.00 0.00 O ATOM 0 H SER A 3 -3.852 -24.571 34.120 1.00 0.00 H new ATOM 0 HA SER A 3 -1.036 -24.586 34.026 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.256 -27.040 34.093 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.419 -27.002 32.783 1.00 0.00 H new ATOM 0 HG SER A 3 -0.276 -27.485 32.040 1.00 0.00 H new ATOM 30 N GLY A 4 -1.207 -23.657 31.687 1.00 0.00 N ATOM 31 CA GLY A 4 -1.409 -22.885 30.474 1.00 0.00 C ATOM 32 C GLY A 4 -0.118 -22.297 29.939 1.00 0.00 C ATOM 33 O GLY A 4 0.710 -21.803 30.704 1.00 0.00 O ATOM 0 H GLY A 4 -0.245 -23.678 32.027 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.858 -23.522 29.712 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.116 -22.080 30.673 1.00 0.00 H new ATOM 37 N SER A 5 0.054 -22.351 28.623 1.00 0.00 N ATOM 38 CA SER A 5 1.256 -21.824 27.987 1.00 0.00 C ATOM 39 C SER A 5 0.901 -20.997 26.755 1.00 0.00 C ATOM 40 O SER A 5 -0.140 -21.206 26.132 1.00 0.00 O ATOM 41 CB SER A 5 2.194 -22.967 27.595 1.00 0.00 C ATOM 42 OG SER A 5 3.524 -22.504 27.438 1.00 0.00 O ATOM 0 H SER A 5 -0.623 -22.754 27.976 1.00 0.00 H new ATOM 0 HA SER A 5 1.762 -21.177 28.704 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.164 -23.744 28.358 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.851 -23.420 26.665 1.00 0.00 H new ATOM 0 HG SER A 5 4.104 -23.254 27.189 1.00 0.00 H new ATOM 48 N SER A 6 1.774 -20.056 26.410 1.00 0.00 N ATOM 49 CA SER A 6 1.552 -19.194 25.255 1.00 0.00 C ATOM 50 C SER A 6 2.728 -19.270 24.286 1.00 0.00 C ATOM 51 O SER A 6 3.727 -19.935 24.556 1.00 0.00 O ATOM 52 CB SER A 6 1.340 -17.747 25.705 1.00 0.00 C ATOM 53 OG SER A 6 0.667 -16.997 24.709 1.00 0.00 O ATOM 0 H SER A 6 2.641 -19.871 26.914 1.00 0.00 H new ATOM 0 HA SER A 6 0.656 -19.542 24.740 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.762 -17.731 26.629 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.303 -17.286 25.923 1.00 0.00 H new ATOM 0 HG SER A 6 0.542 -16.077 25.021 1.00 0.00 H new ATOM 59 N GLY A 7 2.601 -18.582 23.155 1.00 0.00 N ATOM 60 CA GLY A 7 3.660 -18.584 22.162 1.00 0.00 C ATOM 61 C GLY A 7 3.225 -17.964 20.850 1.00 0.00 C ATOM 62 O GLY A 7 2.066 -18.083 20.453 1.00 0.00 O ATOM 0 H GLY A 7 1.784 -18.023 22.909 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.520 -18.038 22.551 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.986 -19.609 21.985 1.00 0.00 H new ATOM 66 N MET A 8 4.156 -17.298 20.175 1.00 0.00 N ATOM 67 CA MET A 8 3.862 -16.656 18.899 1.00 0.00 C ATOM 68 C MET A 8 5.033 -16.804 17.932 1.00 0.00 C ATOM 69 O MET A 8 6.134 -17.183 18.331 1.00 0.00 O ATOM 70 CB MET A 8 3.545 -15.174 19.110 1.00 0.00 C ATOM 71 CG MET A 8 2.264 -14.932 19.891 1.00 0.00 C ATOM 72 SD MET A 8 0.792 -15.456 18.991 1.00 0.00 S ATOM 73 CE MET A 8 0.645 -14.138 17.786 1.00 0.00 C ATOM 0 H MET A 8 5.120 -17.189 20.490 1.00 0.00 H new ATOM 0 HA MET A 8 2.992 -17.149 18.466 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.376 -14.704 19.636 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.466 -14.686 18.139 1.00 0.00 H new ATOM 0 HG2 MET A 8 2.315 -15.467 20.839 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.182 -13.871 20.127 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.320 -14.210 17.284 1.00 0.00 H new ATOM 0 HE2 MET A 8 0.721 -13.174 18.290 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.444 -14.227 17.050 1.00 0.00 H new ATOM 83 N TRP A 9 4.787 -16.505 16.662 1.00 0.00 N ATOM 84 CA TRP A 9 5.822 -16.606 15.640 1.00 0.00 C ATOM 85 C TRP A 9 6.130 -15.239 15.039 1.00 0.00 C ATOM 86 O TRP A 9 5.316 -14.319 15.117 1.00 0.00 O ATOM 87 CB TRP A 9 5.387 -17.574 14.538 1.00 0.00 C ATOM 88 CG TRP A 9 5.270 -18.993 15.006 1.00 0.00 C ATOM 89 CD1 TRP A 9 4.128 -19.638 15.388 1.00 0.00 C ATOM 90 CD2 TRP A 9 6.334 -19.940 15.144 1.00 0.00 C ATOM 91 NE1 TRP A 9 4.419 -20.930 15.754 1.00 0.00 N ATOM 92 CE2 TRP A 9 5.765 -21.141 15.613 1.00 0.00 C ATOM 93 CE3 TRP A 9 7.712 -19.893 14.915 1.00 0.00 C ATOM 94 CZ2 TRP A 9 6.527 -22.280 15.858 1.00 0.00 C ATOM 95 CZ3 TRP A 9 8.467 -21.024 15.159 1.00 0.00 C ATOM 96 CH2 TRP A 9 7.874 -22.205 15.625 1.00 0.00 C ATOM 0 H TRP A 9 3.881 -16.191 16.315 1.00 0.00 H new ATOM 0 HA TRP A 9 6.727 -16.987 16.113 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.426 -17.250 14.139 1.00 0.00 H new ATOM 0 HB3 TRP A 9 6.105 -17.527 13.719 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.142 -19.197 15.400 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.742 -21.621 16.078 1.00 0.00 H new ATOM 0 HE3 TRP A 9 8.178 -18.988 14.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.072 -23.190 16.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 9.533 -20.997 14.988 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.491 -23.073 15.804 1.00 0.00 H new ATOM 107 N SER A 10 7.310 -15.112 14.441 1.00 0.00 N ATOM 108 CA SER A 10 7.726 -13.855 13.830 1.00 0.00 C ATOM 109 C SER A 10 7.892 -14.012 12.322 1.00 0.00 C ATOM 110 O SER A 10 8.060 -15.122 11.817 1.00 0.00 O ATOM 111 CB SER A 10 9.038 -13.372 14.451 1.00 0.00 C ATOM 112 OG SER A 10 9.399 -12.095 13.952 1.00 0.00 O ATOM 0 H SER A 10 7.995 -15.864 14.367 1.00 0.00 H new ATOM 0 HA SER A 10 6.949 -13.114 14.017 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.936 -13.327 15.535 1.00 0.00 H new ATOM 0 HB3 SER A 10 9.831 -14.088 14.235 1.00 0.00 H new ATOM 0 HG SER A 10 10.240 -11.808 14.366 1.00 0.00 H new ATOM 118 N TRP A 11 7.842 -12.893 11.608 1.00 0.00 N ATOM 119 CA TRP A 11 7.987 -12.905 10.157 1.00 0.00 C ATOM 120 C TRP A 11 9.377 -13.383 9.752 1.00 0.00 C ATOM 121 O TRP A 11 10.383 -12.785 10.131 1.00 0.00 O ATOM 122 CB TRP A 11 7.727 -11.510 9.586 1.00 0.00 C ATOM 123 CG TRP A 11 8.435 -11.257 8.290 1.00 0.00 C ATOM 124 CD1 TRP A 11 9.766 -11.002 8.119 1.00 0.00 C ATOM 125 CD2 TRP A 11 7.849 -11.234 6.983 1.00 0.00 C ATOM 126 NE1 TRP A 11 10.043 -10.821 6.785 1.00 0.00 N ATOM 127 CE2 TRP A 11 8.884 -10.960 6.068 1.00 0.00 C ATOM 128 CE3 TRP A 11 6.552 -11.420 6.498 1.00 0.00 C ATOM 129 CZ2 TRP A 11 8.659 -10.866 4.697 1.00 0.00 C ATOM 130 CZ3 TRP A 11 6.331 -11.327 5.137 1.00 0.00 C ATOM 131 CH2 TRP A 11 7.379 -11.053 4.249 1.00 0.00 C ATOM 0 H TRP A 11 7.702 -11.966 12.010 1.00 0.00 H new ATOM 0 HA TRP A 11 7.252 -13.599 9.750 1.00 0.00 H new ATOM 0 HB2 TRP A 11 6.655 -11.380 9.437 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.041 -10.763 10.315 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.494 -10.950 8.915 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.962 -10.616 6.393 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.737 -11.633 7.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.466 -10.653 4.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.332 -11.468 4.751 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.173 -10.988 3.191 1.00 0.00 H new ATOM 142 N ASP A 12 9.425 -14.463 8.981 1.00 0.00 N ATOM 143 CA ASP A 12 10.692 -15.021 8.523 1.00 0.00 C ATOM 144 C ASP A 12 10.659 -15.286 7.022 1.00 0.00 C ATOM 145 O ASP A 12 11.214 -16.275 6.543 1.00 0.00 O ATOM 146 CB ASP A 12 11.006 -16.315 9.276 1.00 0.00 C ATOM 147 CG ASP A 12 12.496 -16.550 9.426 1.00 0.00 C ATOM 148 OD1 ASP A 12 13.195 -15.637 9.913 1.00 0.00 O ATOM 149 OD2 ASP A 12 12.964 -17.648 9.055 1.00 0.00 O ATOM 0 H ASP A 12 8.601 -14.970 8.660 1.00 0.00 H new ATOM 0 HA ASP A 12 11.476 -14.292 8.727 1.00 0.00 H new ATOM 0 HB2 ASP A 12 10.546 -16.278 10.263 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.560 -17.157 8.747 1.00 0.00 H new ATOM 154 N VAL A 13 10.003 -14.397 6.283 1.00 0.00 N ATOM 155 CA VAL A 13 9.896 -14.535 4.835 1.00 0.00 C ATOM 156 C VAL A 13 10.300 -13.246 4.129 1.00 0.00 C ATOM 157 O VAL A 13 9.626 -12.797 3.204 1.00 0.00 O ATOM 158 CB VAL A 13 8.465 -14.913 4.411 1.00 0.00 C ATOM 159 CG1 VAL A 13 8.137 -16.335 4.842 1.00 0.00 C ATOM 160 CG2 VAL A 13 7.461 -13.928 4.990 1.00 0.00 C ATOM 0 H VAL A 13 9.537 -13.573 6.663 1.00 0.00 H new ATOM 0 HA VAL A 13 10.576 -15.335 4.542 1.00 0.00 H new ATOM 0 HB VAL A 13 8.403 -14.865 3.324 1.00 0.00 H new ATOM 0 HG11 VAL A 13 7.122 -16.584 4.533 1.00 0.00 H new ATOM 0 HG12 VAL A 13 8.838 -17.027 4.376 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.216 -16.414 5.926 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.455 -14.210 4.680 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.523 -13.942 6.078 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.685 -12.925 4.627 1.00 0.00 H new ATOM 170 N GLU A 14 11.406 -12.656 4.572 1.00 0.00 N ATOM 171 CA GLU A 14 11.900 -11.418 3.982 1.00 0.00 C ATOM 172 C GLU A 14 11.599 -11.370 2.487 1.00 0.00 C ATOM 173 O GLU A 14 11.894 -12.313 1.753 1.00 0.00 O ATOM 174 CB GLU A 14 13.406 -11.281 4.214 1.00 0.00 C ATOM 175 CG GLU A 14 13.760 -10.546 5.496 1.00 0.00 C ATOM 176 CD GLU A 14 13.074 -9.198 5.604 1.00 0.00 C ATOM 177 OE1 GLU A 14 12.848 -8.561 4.554 1.00 0.00 O ATOM 178 OE2 GLU A 14 12.763 -8.780 6.739 1.00 0.00 O ATOM 0 H GLU A 14 11.976 -13.016 5.337 1.00 0.00 H new ATOM 0 HA GLU A 14 11.388 -10.586 4.466 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.853 -12.275 4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.849 -10.754 3.369 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.481 -11.161 6.352 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.840 -10.405 5.543 1.00 0.00 H new ATOM 185 N CYS A 15 11.009 -10.265 2.044 1.00 0.00 N ATOM 186 CA CYS A 15 10.666 -10.094 0.636 1.00 0.00 C ATOM 187 C CYS A 15 10.752 -8.626 0.231 1.00 0.00 C ATOM 188 O CYS A 15 11.155 -7.775 1.024 1.00 0.00 O ATOM 189 CB CYS A 15 9.259 -10.629 0.364 1.00 0.00 C ATOM 190 SG CYS A 15 9.192 -12.411 0.067 1.00 0.00 S ATOM 0 H CYS A 15 10.758 -9.475 2.638 1.00 0.00 H new ATOM 0 HA CYS A 15 11.383 -10.659 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.620 -10.389 1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.846 -10.111 -0.502 1.00 0.00 H new ATOM 0 HG CYS A 15 9.322 -13.044 1.195 1.00 0.00 H new ATOM 196 N ASP A 16 10.371 -8.337 -1.009 1.00 0.00 N ATOM 197 CA ASP A 16 10.406 -6.972 -1.520 1.00 0.00 C ATOM 198 C ASP A 16 9.158 -6.202 -1.100 1.00 0.00 C ATOM 199 O ASP A 16 8.701 -5.303 -1.808 1.00 0.00 O ATOM 200 CB ASP A 16 10.527 -6.979 -3.045 1.00 0.00 C ATOM 201 CG ASP A 16 11.926 -7.328 -3.513 1.00 0.00 C ATOM 202 OD1 ASP A 16 12.417 -8.418 -3.153 1.00 0.00 O ATOM 203 OD2 ASP A 16 12.530 -6.511 -4.239 1.00 0.00 O ATOM 0 H ASP A 16 10.035 -9.030 -1.678 1.00 0.00 H new ATOM 0 HA ASP A 16 11.278 -6.474 -1.096 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.819 -7.696 -3.459 1.00 0.00 H new ATOM 0 HB3 ASP A 16 10.251 -5.998 -3.433 1.00 0.00 H new ATOM 208 N THR A 17 8.608 -6.561 0.056 1.00 0.00 N ATOM 209 CA THR A 17 7.412 -5.906 0.570 1.00 0.00 C ATOM 210 C THR A 17 7.668 -4.429 0.844 1.00 0.00 C ATOM 211 O THR A 17 8.575 -4.075 1.599 1.00 0.00 O ATOM 212 CB THR A 17 6.915 -6.578 1.863 1.00 0.00 C ATOM 213 OG1 THR A 17 6.400 -7.882 1.571 1.00 0.00 O ATOM 214 CG2 THR A 17 5.836 -5.739 2.530 1.00 0.00 C ATOM 0 H THR A 17 8.972 -7.302 0.654 1.00 0.00 H new ATOM 0 HA THR A 17 6.645 -6.002 -0.198 1.00 0.00 H new ATOM 0 HB THR A 17 7.759 -6.666 2.547 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.087 -8.303 2.399 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.501 -6.235 3.441 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.240 -4.757 2.778 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.993 -5.623 1.849 1.00 0.00 H new ATOM 222 N CYS A 18 6.864 -3.569 0.228 1.00 0.00 N ATOM 223 CA CYS A 18 7.004 -2.129 0.406 1.00 0.00 C ATOM 224 C CYS A 18 7.160 -1.776 1.882 1.00 0.00 C ATOM 225 O CYS A 18 6.225 -1.919 2.668 1.00 0.00 O ATOM 226 CB CYS A 18 5.790 -1.402 -0.177 1.00 0.00 C ATOM 227 SG CYS A 18 5.844 0.409 0.016 1.00 0.00 S ATOM 0 H CYS A 18 6.108 -3.845 -0.399 1.00 0.00 H new ATOM 0 HA CYS A 18 7.901 -1.808 -0.123 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.711 -1.641 -1.237 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.888 -1.781 0.303 1.00 0.00 H new ATOM 232 N ALA A 19 8.350 -1.313 2.251 1.00 0.00 N ATOM 233 CA ALA A 19 8.630 -0.937 3.631 1.00 0.00 C ATOM 234 C ALA A 19 7.919 0.360 4.002 1.00 0.00 C ATOM 235 O ALA A 19 7.542 0.565 5.156 1.00 0.00 O ATOM 236 CB ALA A 19 10.130 -0.800 3.848 1.00 0.00 C ATOM 0 H ALA A 19 9.136 -1.189 1.613 1.00 0.00 H new ATOM 0 HA ALA A 19 8.251 -1.727 4.280 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.324 -0.519 4.883 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.617 -1.751 3.633 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.525 -0.032 3.183 1.00 0.00 H new ATOM 242 N ILE A 20 7.740 1.233 3.016 1.00 0.00 N ATOM 243 CA ILE A 20 7.074 2.511 3.239 1.00 0.00 C ATOM 244 C ILE A 20 5.758 2.322 3.986 1.00 0.00 C ATOM 245 O ILE A 20 5.440 3.074 4.907 1.00 0.00 O ATOM 246 CB ILE A 20 6.798 3.241 1.912 1.00 0.00 C ATOM 247 CG1 ILE A 20 8.101 3.443 1.135 1.00 0.00 C ATOM 248 CG2 ILE A 20 6.120 4.578 2.174 1.00 0.00 C ATOM 249 CD1 ILE A 20 7.892 3.677 -0.345 1.00 0.00 C ATOM 0 H ILE A 20 8.047 1.079 2.055 1.00 0.00 H new ATOM 0 HA ILE A 20 7.749 3.117 3.844 1.00 0.00 H new ATOM 0 HB ILE A 20 6.128 2.627 1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.638 4.293 1.557 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.735 2.567 1.270 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.931 5.082 1.226 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.175 4.412 2.691 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.767 5.199 2.793 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.858 3.812 -0.832 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.383 2.817 -0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.285 4.570 -0.490 1.00 0.00 H new ATOM 261 N CYS A 21 4.996 1.310 3.583 1.00 0.00 N ATOM 262 CA CYS A 21 3.714 1.019 4.214 1.00 0.00 C ATOM 263 C CYS A 21 3.686 -0.406 4.757 1.00 0.00 C ATOM 264 O CYS A 21 2.740 -0.804 5.437 1.00 0.00 O ATOM 265 CB CYS A 21 2.574 1.218 3.214 1.00 0.00 C ATOM 266 SG CYS A 21 2.664 0.129 1.756 1.00 0.00 S ATOM 0 H CYS A 21 5.244 0.678 2.822 1.00 0.00 H new ATOM 0 HA CYS A 21 3.582 1.709 5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.625 1.048 3.723 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.575 2.255 2.880 1.00 0.00 H new ATOM 271 N ARG A 22 4.730 -1.171 4.452 1.00 0.00 N ATOM 272 CA ARG A 22 4.825 -2.552 4.908 1.00 0.00 C ATOM 273 C ARG A 22 3.718 -3.404 4.295 1.00 0.00 C ATOM 274 O ARG A 22 3.155 -4.278 4.955 1.00 0.00 O ATOM 275 CB ARG A 22 4.745 -2.614 6.435 1.00 0.00 C ATOM 276 CG ARG A 22 5.821 -1.801 7.134 1.00 0.00 C ATOM 277 CD ARG A 22 7.197 -2.423 6.952 1.00 0.00 C ATOM 278 NE ARG A 22 7.303 -3.719 7.615 1.00 0.00 N ATOM 279 CZ ARG A 22 8.400 -4.469 7.593 1.00 0.00 C ATOM 280 NH1 ARG A 22 9.478 -4.052 6.944 1.00 0.00 N ATOM 281 NH2 ARG A 22 8.420 -5.637 8.221 1.00 0.00 N ATOM 0 H ARG A 22 5.522 -0.857 3.891 1.00 0.00 H new ATOM 0 HA ARG A 22 5.787 -2.950 4.585 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.766 -2.256 6.754 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.823 -3.654 6.753 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.825 -0.785 6.739 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.591 -1.729 8.197 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.403 -2.542 5.888 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.955 -1.749 7.350 1.00 0.00 H new ATOM 0 HE ARG A 22 6.490 -4.068 8.123 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.467 -3.154 6.460 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.319 -4.629 6.928 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.593 -5.961 8.722 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.263 -6.211 8.203 1.00 0.00 H new ATOM 295 N VAL A 23 3.410 -3.144 3.029 1.00 0.00 N ATOM 296 CA VAL A 23 2.371 -3.887 2.326 1.00 0.00 C ATOM 297 C VAL A 23 2.934 -4.589 1.095 1.00 0.00 C ATOM 298 O VAL A 23 3.935 -4.156 0.526 1.00 0.00 O ATOM 299 CB VAL A 23 1.216 -2.964 1.893 1.00 0.00 C ATOM 300 CG1 VAL A 23 0.170 -3.747 1.115 1.00 0.00 C ATOM 301 CG2 VAL A 23 0.594 -2.286 3.105 1.00 0.00 C ATOM 0 H VAL A 23 3.866 -2.424 2.468 1.00 0.00 H new ATOM 0 HA VAL A 23 1.989 -4.633 3.023 1.00 0.00 H new ATOM 0 HB VAL A 23 1.617 -2.191 1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.638 -3.079 0.818 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.627 -4.181 0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.230 -4.543 1.743 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.220 -1.638 2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.206 -3.043 3.786 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.350 -1.691 3.617 1.00 0.00 H new ATOM 311 N GLN A 24 2.283 -5.675 0.691 1.00 0.00 N ATOM 312 CA GLN A 24 2.720 -6.438 -0.473 1.00 0.00 C ATOM 313 C GLN A 24 2.856 -5.535 -1.695 1.00 0.00 C ATOM 314 O GLN A 24 1.860 -5.111 -2.280 1.00 0.00 O ATOM 315 CB GLN A 24 1.733 -7.569 -0.767 1.00 0.00 C ATOM 316 CG GLN A 24 1.745 -8.674 0.277 1.00 0.00 C ATOM 317 CD GLN A 24 2.981 -9.547 0.188 1.00 0.00 C ATOM 318 OE1 GLN A 24 3.154 -10.302 -0.768 1.00 0.00 O ATOM 319 NE2 GLN A 24 3.848 -9.448 1.189 1.00 0.00 N ATOM 0 H GLN A 24 1.452 -6.046 1.152 1.00 0.00 H new ATOM 0 HA GLN A 24 3.697 -6.867 -0.250 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.727 -7.154 -0.833 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.965 -7.999 -1.741 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.689 -8.230 1.271 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.857 -9.294 0.154 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.664 -8.808 1.962 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.698 -10.012 1.185 1.00 0.00 H new ATOM 328 N VAL A 25 4.097 -5.246 -2.074 1.00 0.00 N ATOM 329 CA VAL A 25 4.365 -4.394 -3.227 1.00 0.00 C ATOM 330 C VAL A 25 3.505 -4.798 -4.420 1.00 0.00 C ATOM 331 O VAL A 25 2.977 -3.946 -5.134 1.00 0.00 O ATOM 332 CB VAL A 25 5.849 -4.452 -3.635 1.00 0.00 C ATOM 333 CG1 VAL A 25 6.286 -5.892 -3.858 1.00 0.00 C ATOM 334 CG2 VAL A 25 6.091 -3.614 -4.881 1.00 0.00 C ATOM 0 H VAL A 25 4.932 -5.589 -1.600 1.00 0.00 H new ATOM 0 HA VAL A 25 4.117 -3.374 -2.932 1.00 0.00 H new ATOM 0 HB VAL A 25 6.448 -4.038 -2.824 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.337 -5.913 -4.146 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.150 -6.460 -2.938 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.684 -6.336 -4.651 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.145 -3.666 -5.156 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.483 -3.997 -5.701 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.819 -2.578 -4.681 1.00 0.00 H new ATOM 344 N MET A 26 3.369 -6.103 -4.629 1.00 0.00 N ATOM 345 CA MET A 26 2.571 -6.620 -5.735 1.00 0.00 C ATOM 346 C MET A 26 1.121 -6.162 -5.620 1.00 0.00 C ATOM 347 O MET A 26 0.458 -5.909 -6.627 1.00 0.00 O ATOM 348 CB MET A 26 2.634 -8.149 -5.767 1.00 0.00 C ATOM 349 CG MET A 26 4.037 -8.695 -5.976 1.00 0.00 C ATOM 350 SD MET A 26 4.496 -8.784 -7.717 1.00 0.00 S ATOM 351 CE MET A 26 6.179 -8.176 -7.656 1.00 0.00 C ATOM 0 H MET A 26 3.801 -6.822 -4.048 1.00 0.00 H new ATOM 0 HA MET A 26 2.985 -6.227 -6.663 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.236 -8.541 -4.831 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.988 -8.514 -6.565 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.751 -8.063 -5.448 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.105 -9.690 -5.535 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.601 -8.172 -8.661 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.185 -7.162 -7.255 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.777 -8.824 -7.015 1.00 0.00 H new ATOM 361 N ASP A 27 0.634 -6.057 -4.389 1.00 0.00 N ATOM 362 CA ASP A 27 -0.738 -5.629 -4.143 1.00 0.00 C ATOM 363 C ASP A 27 -0.788 -4.147 -3.782 1.00 0.00 C ATOM 364 O ASP A 27 0.248 -3.503 -3.619 1.00 0.00 O ATOM 365 CB ASP A 27 -1.362 -6.461 -3.021 1.00 0.00 C ATOM 366 CG ASP A 27 -2.862 -6.610 -3.177 1.00 0.00 C ATOM 367 OD1 ASP A 27 -3.339 -6.644 -4.331 1.00 0.00 O ATOM 368 OD2 ASP A 27 -3.560 -6.693 -2.145 1.00 0.00 O ATOM 0 H ASP A 27 1.169 -6.262 -3.545 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.310 -5.782 -5.058 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.901 -7.449 -3.006 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.144 -5.993 -2.061 1.00 0.00 H new ATOM 373 N ALA A 28 -1.999 -3.614 -3.660 1.00 0.00 N ATOM 374 CA ALA A 28 -2.184 -2.209 -3.318 1.00 0.00 C ATOM 375 C ALA A 28 -1.941 -1.969 -1.832 1.00 0.00 C ATOM 376 O ALA A 28 -2.014 -2.895 -1.023 1.00 0.00 O ATOM 377 CB ALA A 28 -3.582 -1.750 -3.707 1.00 0.00 C ATOM 0 H ALA A 28 -2.867 -4.134 -3.793 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.453 -1.626 -3.878 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.706 -0.699 -3.446 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.721 -1.876 -4.781 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.322 -2.346 -3.173 1.00 0.00 H new ATOM 383 N CYS A 29 -1.651 -0.722 -1.478 1.00 0.00 N ATOM 384 CA CYS A 29 -1.395 -0.360 -0.089 1.00 0.00 C ATOM 385 C CYS A 29 -2.703 -0.195 0.679 1.00 0.00 C ATOM 386 O CYS A 29 -3.788 -0.237 0.097 1.00 0.00 O ATOM 387 CB CYS A 29 -0.583 0.934 -0.018 1.00 0.00 C ATOM 388 SG CYS A 29 -1.413 2.375 -0.762 1.00 0.00 S ATOM 0 H CYS A 29 -1.587 0.056 -2.135 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.822 -1.166 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.362 1.155 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.372 0.779 -0.520 1.00 0.00 H new ATOM 393 N LEU A 30 -2.593 -0.005 1.990 1.00 0.00 N ATOM 394 CA LEU A 30 -3.767 0.167 2.839 1.00 0.00 C ATOM 395 C LEU A 30 -4.482 1.476 2.521 1.00 0.00 C ATOM 396 O LEU A 30 -5.629 1.681 2.919 1.00 0.00 O ATOM 397 CB LEU A 30 -3.362 0.139 4.314 1.00 0.00 C ATOM 398 CG LEU A 30 -3.329 -1.239 4.975 1.00 0.00 C ATOM 399 CD1 LEU A 30 -2.812 -1.134 6.402 1.00 0.00 C ATOM 400 CD2 LEU A 30 -4.711 -1.875 4.952 1.00 0.00 C ATOM 0 H LEU A 30 -1.703 0.034 2.488 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.452 -0.657 2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.373 0.588 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.053 0.771 4.872 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.649 -1.876 4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.795 -2.124 6.857 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.803 -0.721 6.394 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.467 -0.481 6.979 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.668 -2.855 5.427 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.413 -1.240 5.493 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.043 -1.986 3.920 1.00 0.00 H new ATOM 412 N ARG A 31 -3.798 2.358 1.799 1.00 0.00 N ATOM 413 CA ARG A 31 -4.368 3.647 1.426 1.00 0.00 C ATOM 414 C ARG A 31 -5.157 3.536 0.125 1.00 0.00 C ATOM 415 O ARG A 31 -6.129 4.262 -0.088 1.00 0.00 O ATOM 416 CB ARG A 31 -3.262 4.693 1.277 1.00 0.00 C ATOM 417 CG ARG A 31 -2.252 4.678 2.412 1.00 0.00 C ATOM 418 CD ARG A 31 -2.850 5.228 3.697 1.00 0.00 C ATOM 419 NE ARG A 31 -2.960 6.684 3.672 1.00 0.00 N ATOM 420 CZ ARG A 31 -2.883 7.446 4.757 1.00 0.00 C ATOM 421 NH1 ARG A 31 -2.696 6.893 5.947 1.00 0.00 N ATOM 422 NH2 ARG A 31 -2.992 8.764 4.652 1.00 0.00 N ATOM 0 H ARG A 31 -2.848 2.203 1.461 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.049 3.958 2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.740 4.525 0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.715 5.683 1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.905 3.658 2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.380 5.270 2.133 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.837 4.793 3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.232 4.926 4.542 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.104 7.141 2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.611 5.880 6.031 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.637 7.480 6.779 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.135 9.193 3.738 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.933 9.349 5.486 1.00 0.00 H new ATOM 436 N CYS A 32 -4.733 2.623 -0.743 1.00 0.00 N ATOM 437 CA CYS A 32 -5.398 2.417 -2.024 1.00 0.00 C ATOM 438 C CYS A 32 -6.461 1.328 -1.915 1.00 0.00 C ATOM 439 O CYS A 32 -7.505 1.400 -2.564 1.00 0.00 O ATOM 440 CB CYS A 32 -4.376 2.042 -3.099 1.00 0.00 C ATOM 441 SG CYS A 32 -3.291 3.415 -3.604 1.00 0.00 S ATOM 0 H CYS A 32 -3.931 2.014 -0.582 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.886 3.350 -2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.759 1.223 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.906 1.671 -3.976 1.00 0.00 H new ATOM 446 N GLN A 33 -6.188 0.322 -1.091 1.00 0.00 N ATOM 447 CA GLN A 33 -7.121 -0.782 -0.898 1.00 0.00 C ATOM 448 C GLN A 33 -8.401 -0.301 -0.223 1.00 0.00 C ATOM 449 O GLN A 33 -9.488 -0.810 -0.496 1.00 0.00 O ATOM 450 CB GLN A 33 -6.472 -1.885 -0.061 1.00 0.00 C ATOM 451 CG GLN A 33 -5.412 -2.675 -0.812 1.00 0.00 C ATOM 452 CD GLN A 33 -5.228 -4.075 -0.261 1.00 0.00 C ATOM 453 OE1 GLN A 33 -6.142 -4.899 -0.309 1.00 0.00 O ATOM 454 NE2 GLN A 33 -4.041 -4.353 0.265 1.00 0.00 N ATOM 0 H GLN A 33 -5.329 0.248 -0.546 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.378 -1.183 -1.878 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -6.021 -1.439 0.825 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.246 -2.570 0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.688 -2.736 -1.865 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.463 -2.141 -0.762 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.312 -3.640 0.284 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.858 -5.280 0.650 1.00 0.00 H new ATOM 463 N ALA A 34 -8.265 0.682 0.661 1.00 0.00 N ATOM 464 CA ALA A 34 -9.410 1.232 1.374 1.00 0.00 C ATOM 465 C ALA A 34 -10.098 2.318 0.553 1.00 0.00 C ATOM 466 O ALA A 34 -11.323 2.436 0.567 1.00 0.00 O ATOM 467 CB ALA A 34 -8.976 1.784 2.724 1.00 0.00 C ATOM 0 H ALA A 34 -7.372 1.114 0.900 1.00 0.00 H new ATOM 0 HA ALA A 34 -10.126 0.427 1.536 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.842 2.192 3.246 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.537 0.984 3.320 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -8.238 2.572 2.575 1.00 0.00 H new ATOM 473 N GLU A 35 -9.302 3.108 -0.160 1.00 0.00 N ATOM 474 CA GLU A 35 -9.836 4.185 -0.985 1.00 0.00 C ATOM 475 C GLU A 35 -10.303 3.654 -2.337 1.00 0.00 C ATOM 476 O GLU A 35 -10.866 4.392 -3.145 1.00 0.00 O ATOM 477 CB GLU A 35 -8.780 5.273 -1.190 1.00 0.00 C ATOM 478 CG GLU A 35 -8.599 6.181 0.016 1.00 0.00 C ATOM 479 CD GLU A 35 -7.907 7.484 -0.334 1.00 0.00 C ATOM 480 OE1 GLU A 35 -8.049 7.939 -1.488 1.00 0.00 O ATOM 481 OE2 GLU A 35 -7.223 8.048 0.546 1.00 0.00 O ATOM 0 H GLU A 35 -8.286 3.023 -0.183 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.693 4.614 -0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.826 4.802 -1.426 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.058 5.879 -2.052 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.574 6.398 0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.018 5.658 0.776 1.00 0.00 H new ATOM 488 N ASN A 36 -10.065 2.368 -2.576 1.00 0.00 N ATOM 489 CA ASN A 36 -10.459 1.738 -3.830 1.00 0.00 C ATOM 490 C ASN A 36 -9.721 2.363 -5.009 1.00 0.00 C ATOM 491 O ASN A 36 -10.297 2.571 -6.078 1.00 0.00 O ATOM 492 CB ASN A 36 -11.970 1.863 -4.035 1.00 0.00 C ATOM 493 CG ASN A 36 -12.736 0.709 -3.416 1.00 0.00 C ATOM 494 OD1 ASN A 36 -13.293 -0.130 -4.123 1.00 0.00 O ATOM 495 ND2 ASN A 36 -12.766 0.663 -2.089 1.00 0.00 N ATOM 0 H ASN A 36 -9.601 1.742 -1.917 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.192 0.682 -3.776 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -12.316 2.800 -3.600 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -12.186 1.908 -5.102 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -13.265 -0.090 -1.616 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -12.290 1.381 -1.543 1.00 0.00 H new ATOM 502 N LYS A 37 -8.442 2.662 -4.809 1.00 0.00 N ATOM 503 CA LYS A 37 -7.623 3.262 -5.855 1.00 0.00 C ATOM 504 C LYS A 37 -6.511 2.312 -6.287 1.00 0.00 C ATOM 505 O LYS A 37 -5.464 2.746 -6.768 1.00 0.00 O ATOM 506 CB LYS A 37 -7.020 4.581 -5.365 1.00 0.00 C ATOM 507 CG LYS A 37 -8.059 5.608 -4.951 1.00 0.00 C ATOM 508 CD LYS A 37 -8.404 6.545 -6.096 1.00 0.00 C ATOM 509 CE LYS A 37 -9.590 6.031 -6.897 1.00 0.00 C ATOM 510 NZ LYS A 37 -10.888 6.390 -6.260 1.00 0.00 N ATOM 0 H LYS A 37 -7.950 2.498 -3.931 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.263 3.459 -6.715 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.364 4.379 -4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.399 5.003 -6.155 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.961 5.098 -4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.684 6.186 -4.107 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.631 7.535 -5.701 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.540 6.654 -6.752 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.554 6.444 -7.905 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.521 4.948 -6.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.671 6.022 -6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.934 5.975 -5.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.966 7.425 -6.191 1.00 0.00 H new ATOM 524 N GLN A 38 -6.746 1.015 -6.115 1.00 0.00 N ATOM 525 CA GLN A 38 -5.764 0.005 -6.489 1.00 0.00 C ATOM 526 C GLN A 38 -5.355 0.157 -7.950 1.00 0.00 C ATOM 527 O GLN A 38 -4.177 0.052 -8.288 1.00 0.00 O ATOM 528 CB GLN A 38 -6.326 -1.397 -6.248 1.00 0.00 C ATOM 529 CG GLN A 38 -6.873 -1.601 -4.844 1.00 0.00 C ATOM 530 CD GLN A 38 -7.993 -2.621 -4.796 1.00 0.00 C ATOM 531 OE1 GLN A 38 -7.894 -3.697 -5.386 1.00 0.00 O ATOM 532 NE2 GLN A 38 -9.067 -2.288 -4.090 1.00 0.00 N ATOM 0 H GLN A 38 -7.608 0.639 -5.719 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.880 0.147 -5.867 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.120 -1.590 -6.970 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.541 -2.131 -6.433 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.065 -1.923 -4.187 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.237 -0.649 -4.458 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.107 -1.385 -3.617 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.853 -2.935 -4.021 1.00 0.00 H new ATOM 541 N GLU A 39 -6.337 0.405 -8.811 1.00 0.00 N ATOM 542 CA GLU A 39 -6.078 0.571 -10.237 1.00 0.00 C ATOM 543 C GLU A 39 -4.839 1.431 -10.468 1.00 0.00 C ATOM 544 O GLU A 39 -4.093 1.219 -11.425 1.00 0.00 O ATOM 545 CB GLU A 39 -7.288 1.204 -10.927 1.00 0.00 C ATOM 546 CG GLU A 39 -8.482 0.271 -11.038 1.00 0.00 C ATOM 547 CD GLU A 39 -8.110 -1.090 -11.594 1.00 0.00 C ATOM 548 OE1 GLU A 39 -7.531 -1.142 -12.699 1.00 0.00 O ATOM 549 OE2 GLU A 39 -8.398 -2.103 -10.923 1.00 0.00 O ATOM 0 H GLU A 39 -7.318 0.495 -8.547 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.899 -0.415 -10.665 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.585 2.096 -10.375 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.997 1.529 -11.926 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.933 0.146 -10.054 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.236 0.727 -11.679 1.00 0.00 H new ATOM 556 N ASP A 40 -4.627 2.402 -9.587 1.00 0.00 N ATOM 557 CA ASP A 40 -3.479 3.295 -9.694 1.00 0.00 C ATOM 558 C ASP A 40 -2.265 2.706 -8.982 1.00 0.00 C ATOM 559 O ASP A 40 -1.138 2.803 -9.470 1.00 0.00 O ATOM 560 CB ASP A 40 -3.815 4.666 -9.105 1.00 0.00 C ATOM 561 CG ASP A 40 -2.839 5.739 -9.544 1.00 0.00 C ATOM 562 OD1 ASP A 40 -1.617 5.522 -9.405 1.00 0.00 O ATOM 563 OD2 ASP A 40 -3.296 6.797 -10.026 1.00 0.00 O ATOM 0 H ASP A 40 -5.235 2.591 -8.790 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.238 3.412 -10.751 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.823 4.951 -9.406 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.814 4.601 -8.017 1.00 0.00 H new ATOM 568 N CYS A 41 -2.501 2.096 -7.825 1.00 0.00 N ATOM 569 CA CYS A 41 -1.428 1.493 -7.044 1.00 0.00 C ATOM 570 C CYS A 41 -0.685 0.440 -7.863 1.00 0.00 C ATOM 571 O CYS A 41 -1.100 -0.717 -7.928 1.00 0.00 O ATOM 572 CB CYS A 41 -1.989 0.861 -5.769 1.00 0.00 C ATOM 573 SG CYS A 41 -0.829 0.864 -4.365 1.00 0.00 S ATOM 0 H CYS A 41 -3.427 2.006 -7.407 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.724 2.280 -6.772 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.894 1.395 -5.480 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.280 -0.167 -5.984 1.00 0.00 H new ATOM 578 N VAL A 42 0.415 0.851 -8.486 1.00 0.00 N ATOM 579 CA VAL A 42 1.216 -0.056 -9.299 1.00 0.00 C ATOM 580 C VAL A 42 2.557 -0.349 -8.635 1.00 0.00 C ATOM 581 O VAL A 42 2.878 0.209 -7.586 1.00 0.00 O ATOM 582 CB VAL A 42 1.467 0.523 -10.704 1.00 0.00 C ATOM 583 CG1 VAL A 42 0.153 0.710 -11.447 1.00 0.00 C ATOM 584 CG2 VAL A 42 2.227 1.837 -10.610 1.00 0.00 C ATOM 0 H VAL A 42 0.771 1.806 -8.443 1.00 0.00 H new ATOM 0 HA VAL A 42 0.649 -0.982 -9.392 1.00 0.00 H new ATOM 0 HB VAL A 42 2.077 -0.184 -11.266 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.350 1.120 -12.438 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.349 -0.252 -11.546 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.485 1.397 -10.891 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.396 2.232 -11.612 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.645 2.553 -10.031 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.186 1.668 -10.120 1.00 0.00 H new ATOM 594 N VAL A 43 3.338 -1.229 -9.255 1.00 0.00 N ATOM 595 CA VAL A 43 4.646 -1.596 -8.725 1.00 0.00 C ATOM 596 C VAL A 43 5.760 -0.842 -9.442 1.00 0.00 C ATOM 597 O VAL A 43 5.968 -1.014 -10.643 1.00 0.00 O ATOM 598 CB VAL A 43 4.899 -3.110 -8.855 1.00 0.00 C ATOM 599 CG1 VAL A 43 6.289 -3.465 -8.348 1.00 0.00 C ATOM 600 CG2 VAL A 43 3.833 -3.895 -8.106 1.00 0.00 C ATOM 0 H VAL A 43 3.087 -1.700 -10.124 1.00 0.00 H new ATOM 0 HA VAL A 43 4.648 -1.324 -7.669 1.00 0.00 H new ATOM 0 HB VAL A 43 4.843 -3.380 -9.909 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.450 -4.538 -8.448 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.037 -2.930 -8.933 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.377 -3.181 -7.299 1.00 0.00 H new ATOM 0 HG21 VAL A 43 4.028 -4.963 -8.209 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.854 -3.622 -7.051 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.852 -3.664 -8.521 1.00 0.00 H new ATOM 610 N VAL A 44 6.475 -0.006 -8.696 1.00 0.00 N ATOM 611 CA VAL A 44 7.570 0.775 -9.260 1.00 0.00 C ATOM 612 C VAL A 44 8.920 0.153 -8.918 1.00 0.00 C ATOM 613 O VAL A 44 9.318 0.109 -7.754 1.00 0.00 O ATOM 614 CB VAL A 44 7.543 2.228 -8.751 1.00 0.00 C ATOM 615 CG1 VAL A 44 7.591 2.264 -7.231 1.00 0.00 C ATOM 616 CG2 VAL A 44 8.696 3.022 -9.347 1.00 0.00 C ATOM 0 H VAL A 44 6.316 0.148 -7.700 1.00 0.00 H new ATOM 0 HA VAL A 44 7.436 0.775 -10.342 1.00 0.00 H new ATOM 0 HB VAL A 44 6.609 2.689 -9.072 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.571 3.299 -6.891 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.729 1.733 -6.827 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.507 1.786 -6.884 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.662 4.047 -8.977 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.642 2.563 -9.058 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.612 3.026 -10.434 1.00 0.00 H new ATOM 626 N TRP A 45 9.620 -0.325 -9.941 1.00 0.00 N ATOM 627 CA TRP A 45 10.927 -0.944 -9.749 1.00 0.00 C ATOM 628 C TRP A 45 12.036 0.101 -9.797 1.00 0.00 C ATOM 629 O TRP A 45 12.019 1.000 -10.637 1.00 0.00 O ATOM 630 CB TRP A 45 11.169 -2.013 -10.815 1.00 0.00 C ATOM 631 CG TRP A 45 10.296 -3.221 -10.655 1.00 0.00 C ATOM 632 CD1 TRP A 45 10.588 -4.356 -9.954 1.00 0.00 C ATOM 633 CD2 TRP A 45 8.990 -3.413 -11.208 1.00 0.00 C ATOM 634 NE1 TRP A 45 9.542 -5.243 -10.038 1.00 0.00 N ATOM 635 CE2 TRP A 45 8.549 -4.688 -10.801 1.00 0.00 C ATOM 636 CE3 TRP A 45 8.148 -2.632 -12.005 1.00 0.00 C ATOM 637 CZ2 TRP A 45 7.305 -5.197 -11.167 1.00 0.00 C ATOM 638 CZ3 TRP A 45 6.915 -3.139 -12.368 1.00 0.00 C ATOM 639 CH2 TRP A 45 6.502 -4.411 -11.948 1.00 0.00 C ATOM 0 H TRP A 45 9.305 -0.296 -10.911 1.00 0.00 H new ATOM 0 HA TRP A 45 10.939 -1.413 -8.765 1.00 0.00 H new ATOM 0 HB2 TRP A 45 10.999 -1.579 -11.800 1.00 0.00 H new ATOM 0 HB3 TRP A 45 12.214 -2.322 -10.779 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.506 -4.531 -9.413 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.510 -6.165 -9.603 1.00 0.00 H new ATOM 0 HE3 TRP A 45 8.456 -1.650 -12.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.986 -6.177 -10.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 6.258 -2.545 -12.986 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.531 -4.778 -12.247 1.00 0.00 H new ATOM 650 N GLY A 46 13.002 -0.025 -8.892 1.00 0.00 N ATOM 651 CA GLY A 46 14.106 0.916 -8.850 1.00 0.00 C ATOM 652 C GLY A 46 15.411 0.299 -9.314 1.00 0.00 C ATOM 653 O GLY A 46 15.549 -0.923 -9.348 1.00 0.00 O ATOM 0 H GLY A 46 13.040 -0.762 -8.188 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.871 1.776 -9.477 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.225 1.287 -7.832 1.00 0.00 H new ATOM 657 N GLU A 47 16.370 1.147 -9.672 1.00 0.00 N ATOM 658 CA GLU A 47 17.669 0.677 -10.139 1.00 0.00 C ATOM 659 C GLU A 47 18.336 -0.209 -9.091 1.00 0.00 C ATOM 660 O GLU A 47 19.201 -1.025 -9.410 1.00 0.00 O ATOM 661 CB GLU A 47 18.577 1.864 -10.470 1.00 0.00 C ATOM 662 CG GLU A 47 18.458 2.337 -11.909 1.00 0.00 C ATOM 663 CD GLU A 47 19.746 2.942 -12.433 1.00 0.00 C ATOM 664 OE1 GLU A 47 20.829 2.524 -11.972 1.00 0.00 O ATOM 665 OE2 GLU A 47 19.671 3.835 -13.303 1.00 0.00 O ATOM 0 H GLU A 47 16.272 2.162 -9.648 1.00 0.00 H new ATOM 0 HA GLU A 47 17.510 0.087 -11.041 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.337 2.692 -9.803 1.00 0.00 H new ATOM 0 HB3 GLU A 47 19.612 1.585 -10.272 1.00 0.00 H new ATOM 0 HG2 GLU A 47 18.172 1.496 -12.541 1.00 0.00 H new ATOM 0 HG3 GLU A 47 17.659 3.075 -11.980 1.00 0.00 H new ATOM 672 N CYS A 48 17.926 -0.044 -7.837 1.00 0.00 N ATOM 673 CA CYS A 48 18.482 -0.827 -6.741 1.00 0.00 C ATOM 674 C CYS A 48 17.855 -2.217 -6.692 1.00 0.00 C ATOM 675 O CYS A 48 18.096 -2.985 -5.762 1.00 0.00 O ATOM 676 CB CYS A 48 18.259 -0.108 -5.409 1.00 0.00 C ATOM 677 SG CYS A 48 16.507 0.186 -5.007 1.00 0.00 S ATOM 0 H CYS A 48 17.210 0.626 -7.555 1.00 0.00 H new ATOM 0 HA CYS A 48 19.553 -0.937 -6.913 1.00 0.00 H new ATOM 0 HB2 CYS A 48 18.710 -0.697 -4.610 1.00 0.00 H new ATOM 0 HB3 CYS A 48 18.781 0.849 -5.433 1.00 0.00 H new ATOM 682 N ASN A 49 17.050 -2.532 -7.701 1.00 0.00 N ATOM 683 CA ASN A 49 16.388 -3.830 -7.774 1.00 0.00 C ATOM 684 C ASN A 49 15.410 -4.007 -6.616 1.00 0.00 C ATOM 685 O ASN A 49 15.389 -5.050 -5.962 1.00 0.00 O ATOM 686 CB ASN A 49 17.423 -4.956 -7.759 1.00 0.00 C ATOM 687 CG ASN A 49 17.873 -5.346 -9.154 1.00 0.00 C ATOM 688 OD1 ASN A 49 17.717 -6.494 -9.570 1.00 0.00 O ATOM 689 ND2 ASN A 49 18.437 -4.389 -9.883 1.00 0.00 N ATOM 0 H ASN A 49 16.840 -1.907 -8.479 1.00 0.00 H new ATOM 0 HA ASN A 49 15.829 -3.873 -8.709 1.00 0.00 H new ATOM 0 HB2 ASN A 49 18.289 -4.643 -7.175 1.00 0.00 H new ATOM 0 HB3 ASN A 49 17.000 -5.828 -7.259 1.00 0.00 H new ATOM 0 HD21 ASN A 49 18.761 -4.592 -10.829 1.00 0.00 H new ATOM 0 HD22 ASN A 49 18.546 -3.451 -9.497 1.00 0.00 H new ATOM 696 N HIS A 50 14.601 -2.982 -6.369 1.00 0.00 N ATOM 697 CA HIS A 50 13.620 -3.024 -5.291 1.00 0.00 C ATOM 698 C HIS A 50 12.276 -2.472 -5.757 1.00 0.00 C ATOM 699 O HIS A 50 12.184 -1.325 -6.194 1.00 0.00 O ATOM 700 CB HIS A 50 14.121 -2.229 -4.085 1.00 0.00 C ATOM 701 CG HIS A 50 15.289 -2.862 -3.394 1.00 0.00 C ATOM 702 ND1 HIS A 50 16.211 -2.143 -2.663 1.00 0.00 N ATOM 703 CD2 HIS A 50 15.682 -4.155 -3.323 1.00 0.00 C ATOM 704 CE1 HIS A 50 17.122 -2.966 -2.174 1.00 0.00 C ATOM 705 NE2 HIS A 50 16.823 -4.194 -2.560 1.00 0.00 N ATOM 0 H HIS A 50 14.606 -2.112 -6.901 1.00 0.00 H new ATOM 0 HA HIS A 50 13.483 -4.065 -4.998 1.00 0.00 H new ATOM 0 HB2 HIS A 50 14.402 -1.228 -4.411 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.305 -2.115 -3.371 1.00 0.00 H new ATOM 0 HD2 HIS A 50 15.189 -5.000 -3.782 1.00 0.00 H new ATOM 0 HE1 HIS A 50 17.967 -2.683 -1.563 1.00 0.00 H new ATOM 0 HE2 HIS A 50 17.353 -5.034 -2.329 1.00 0.00 H new ATOM 713 N SER A 51 11.238 -3.295 -5.660 1.00 0.00 N ATOM 714 CA SER A 51 9.900 -2.891 -6.076 1.00 0.00 C ATOM 715 C SER A 51 9.168 -2.185 -4.939 1.00 0.00 C ATOM 716 O SER A 51 9.271 -2.582 -3.778 1.00 0.00 O ATOM 717 CB SER A 51 9.096 -4.108 -6.538 1.00 0.00 C ATOM 718 OG SER A 51 9.051 -5.102 -5.528 1.00 0.00 O ATOM 0 H SER A 51 11.297 -4.246 -5.297 1.00 0.00 H new ATOM 0 HA SER A 51 10.000 -2.195 -6.908 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.082 -3.802 -6.797 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.544 -4.522 -7.441 1.00 0.00 H new ATOM 0 HG SER A 51 8.672 -5.927 -5.897 1.00 0.00 H new ATOM 724 N PHE A 52 8.428 -1.135 -5.281 1.00 0.00 N ATOM 725 CA PHE A 52 7.679 -0.372 -4.290 1.00 0.00 C ATOM 726 C PHE A 52 6.339 0.089 -4.857 1.00 0.00 C ATOM 727 O PHE A 52 5.980 -0.251 -5.985 1.00 0.00 O ATOM 728 CB PHE A 52 8.492 0.838 -3.825 1.00 0.00 C ATOM 729 CG PHE A 52 9.710 0.471 -3.026 1.00 0.00 C ATOM 730 CD1 PHE A 52 9.627 0.292 -1.655 1.00 0.00 C ATOM 731 CD2 PHE A 52 10.937 0.303 -3.647 1.00 0.00 C ATOM 732 CE1 PHE A 52 10.746 -0.045 -0.917 1.00 0.00 C ATOM 733 CE2 PHE A 52 12.060 -0.034 -2.915 1.00 0.00 C ATOM 734 CZ PHE A 52 11.964 -0.210 -1.548 1.00 0.00 C ATOM 0 H PHE A 52 8.331 -0.793 -6.237 1.00 0.00 H new ATOM 0 HA PHE A 52 7.488 -1.022 -3.436 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.800 1.416 -4.697 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.854 1.485 -3.223 1.00 0.00 H new ATOM 0 HD1 PHE A 52 8.677 0.417 -1.157 1.00 0.00 H new ATOM 0 HD2 PHE A 52 11.017 0.437 -4.716 1.00 0.00 H new ATOM 0 HE1 PHE A 52 10.668 -0.179 0.152 1.00 0.00 H new ATOM 0 HE2 PHE A 52 13.011 -0.160 -3.411 1.00 0.00 H new ATOM 0 HZ PHE A 52 12.839 -0.476 -0.974 1.00 0.00 H new ATOM 744 N HIS A 53 5.604 0.865 -4.067 1.00 0.00 N ATOM 745 CA HIS A 53 4.304 1.373 -4.489 1.00 0.00 C ATOM 746 C HIS A 53 4.434 2.774 -5.081 1.00 0.00 C ATOM 747 O HIS A 53 4.765 3.726 -4.377 1.00 0.00 O ATOM 748 CB HIS A 53 3.333 1.394 -3.309 1.00 0.00 C ATOM 749 CG HIS A 53 2.916 0.029 -2.853 1.00 0.00 C ATOM 750 ND1 HIS A 53 3.026 -0.394 -1.545 1.00 0.00 N ATOM 751 CD2 HIS A 53 2.383 -1.009 -3.539 1.00 0.00 C ATOM 752 CE1 HIS A 53 2.582 -1.634 -1.447 1.00 0.00 C ATOM 753 NE2 HIS A 53 2.186 -2.031 -2.642 1.00 0.00 N ATOM 0 H HIS A 53 5.887 1.156 -3.131 1.00 0.00 H new ATOM 0 HA HIS A 53 3.914 0.707 -5.259 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.798 1.920 -2.475 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.446 1.962 -3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.155 -1.030 -4.594 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.549 -2.223 -0.543 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.797 -2.948 -2.864 1.00 0.00 H new ATOM 761 N ASN A 54 4.172 2.889 -6.379 1.00 0.00 N ATOM 762 CA ASN A 54 4.261 4.173 -7.065 1.00 0.00 C ATOM 763 C ASN A 54 3.689 5.293 -6.200 1.00 0.00 C ATOM 764 O ASN A 54 4.235 6.396 -6.153 1.00 0.00 O ATOM 765 CB ASN A 54 3.517 4.114 -8.400 1.00 0.00 C ATOM 766 CG ASN A 54 2.063 4.526 -8.271 1.00 0.00 C ATOM 767 OD1 ASN A 54 1.271 3.697 -7.600 1.00 0.00 O flip ATOM 768 ND2 ASN A 54 1.657 5.577 -8.768 1.00 0.00 N flip ATOM 0 H ASN A 54 3.897 2.109 -6.976 1.00 0.00 H new ATOM 0 HA ASN A 54 5.314 4.384 -7.252 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.014 4.766 -9.119 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.571 3.101 -8.798 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.301 6.184 -9.275 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.676 5.841 -8.672 1.00 0.00 H new ATOM 775 N CYS A 55 2.587 5.002 -5.517 1.00 0.00 N ATOM 776 CA CYS A 55 1.940 5.982 -4.654 1.00 0.00 C ATOM 777 C CYS A 55 2.803 6.284 -3.432 1.00 0.00 C ATOM 778 O CYS A 55 3.025 7.444 -3.086 1.00 0.00 O ATOM 779 CB CYS A 55 0.567 5.475 -4.210 1.00 0.00 C ATOM 780 SG CYS A 55 0.619 3.921 -3.261 1.00 0.00 S ATOM 0 H CYS A 55 2.123 4.094 -5.545 1.00 0.00 H new ATOM 0 HA CYS A 55 1.812 6.903 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.087 6.243 -3.603 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.057 5.329 -5.092 1.00 0.00 H new ATOM 785 N CYS A 56 3.286 5.230 -2.781 1.00 0.00 N ATOM 786 CA CYS A 56 4.124 5.380 -1.598 1.00 0.00 C ATOM 787 C CYS A 56 5.419 6.112 -1.937 1.00 0.00 C ATOM 788 O CYS A 56 5.682 7.200 -1.427 1.00 0.00 O ATOM 789 CB CYS A 56 4.442 4.010 -0.995 1.00 0.00 C ATOM 790 SG CYS A 56 2.987 3.129 -0.343 1.00 0.00 S ATOM 0 H CYS A 56 3.111 4.263 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 56 3.574 5.972 -0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.917 3.391 -1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.166 4.138 -0.191 1.00 0.00 H new ATOM 795 N MET A 57 6.225 5.505 -2.803 1.00 0.00 N ATOM 796 CA MET A 57 7.493 6.100 -3.212 1.00 0.00 C ATOM 797 C MET A 57 7.336 7.597 -3.459 1.00 0.00 C ATOM 798 O MET A 57 8.130 8.402 -2.973 1.00 0.00 O ATOM 799 CB MET A 57 8.017 5.414 -4.475 1.00 0.00 C ATOM 800 CG MET A 57 9.533 5.427 -4.588 1.00 0.00 C ATOM 801 SD MET A 57 10.315 4.139 -3.598 1.00 0.00 S ATOM 802 CE MET A 57 11.499 5.104 -2.662 1.00 0.00 C ATOM 0 H MET A 57 6.023 4.603 -3.234 1.00 0.00 H new ATOM 0 HA MET A 57 8.211 5.957 -2.405 1.00 0.00 H new ATOM 0 HB2 MET A 57 7.668 4.381 -4.489 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.591 5.906 -5.349 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.817 5.299 -5.633 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.909 6.400 -4.273 1.00 0.00 H new ATOM 0 HE1 MET A 57 12.501 4.704 -2.821 1.00 0.00 H new ATOM 0 HE2 MET A 57 11.466 6.142 -2.993 1.00 0.00 H new ATOM 0 HE3 MET A 57 11.252 5.054 -1.602 1.00 0.00 H new ATOM 812 N SER A 58 6.308 7.963 -4.218 1.00 0.00 N ATOM 813 CA SER A 58 6.051 9.363 -4.533 1.00 0.00 C ATOM 814 C SER A 58 5.935 10.194 -3.259 1.00 0.00 C ATOM 815 O SER A 58 6.299 11.370 -3.235 1.00 0.00 O ATOM 816 CB SER A 58 4.771 9.495 -5.360 1.00 0.00 C ATOM 817 OG SER A 58 4.951 8.973 -6.665 1.00 0.00 O ATOM 0 H SER A 58 5.640 7.309 -4.626 1.00 0.00 H new ATOM 0 HA SER A 58 6.892 9.739 -5.116 1.00 0.00 H new ATOM 0 HB2 SER A 58 3.957 8.967 -4.863 1.00 0.00 H new ATOM 0 HB3 SER A 58 4.480 10.544 -5.421 1.00 0.00 H new ATOM 0 HG SER A 58 4.857 7.998 -6.643 1.00 0.00 H new ATOM 823 N LEU A 59 5.425 9.574 -2.201 1.00 0.00 N ATOM 824 CA LEU A 59 5.260 10.255 -0.921 1.00 0.00 C ATOM 825 C LEU A 59 6.537 10.172 -0.091 1.00 0.00 C ATOM 826 O LEU A 59 7.060 11.189 0.364 1.00 0.00 O ATOM 827 CB LEU A 59 4.092 9.644 -0.143 1.00 0.00 C ATOM 828 CG LEU A 59 2.735 9.660 -0.847 1.00 0.00 C ATOM 829 CD1 LEU A 59 1.738 8.784 -0.105 1.00 0.00 C ATOM 830 CD2 LEU A 59 2.212 11.084 -0.966 1.00 0.00 C ATOM 0 H LEU A 59 5.119 8.601 -2.204 1.00 0.00 H new ATOM 0 HA LEU A 59 5.046 11.305 -1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.342 8.611 0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.994 10.176 0.803 1.00 0.00 H new ATOM 0 HG LEU A 59 2.864 9.257 -1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.778 8.808 -0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.107 7.759 -0.073 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.613 9.156 0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.245 11.076 -1.470 1.00 0.00 H new ATOM 0 HD22 LEU A 59 2.099 11.514 0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 59 2.916 11.683 -1.543 1.00 0.00 H new ATOM 842 N TRP A 60 7.035 8.956 0.099 1.00 0.00 N ATOM 843 CA TRP A 60 8.253 8.741 0.872 1.00 0.00 C ATOM 844 C TRP A 60 9.367 9.669 0.402 1.00 0.00 C ATOM 845 O TRP A 60 10.103 10.232 1.213 1.00 0.00 O ATOM 846 CB TRP A 60 8.704 7.284 0.757 1.00 0.00 C ATOM 847 CG TRP A 60 10.130 7.070 1.166 1.00 0.00 C ATOM 848 CD1 TRP A 60 11.238 7.210 0.380 1.00 0.00 C ATOM 849 CD2 TRP A 60 10.600 6.675 2.459 1.00 0.00 C ATOM 850 NE1 TRP A 60 12.369 6.926 1.107 1.00 0.00 N ATOM 851 CE2 TRP A 60 12.005 6.596 2.385 1.00 0.00 C ATOM 852 CE3 TRP A 60 9.972 6.382 3.673 1.00 0.00 C ATOM 853 CZ2 TRP A 60 12.788 6.236 3.478 1.00 0.00 C ATOM 854 CZ3 TRP A 60 10.751 6.024 4.756 1.00 0.00 C ATOM 855 CH2 TRP A 60 12.147 5.954 4.654 1.00 0.00 C ATOM 0 H TRP A 60 6.615 8.104 -0.271 1.00 0.00 H new ATOM 0 HA TRP A 60 8.035 8.965 1.916 1.00 0.00 H new ATOM 0 HB2 TRP A 60 8.058 6.661 1.376 1.00 0.00 H new ATOM 0 HB3 TRP A 60 8.575 6.951 -0.273 1.00 0.00 H new ATOM 0 HD1 TRP A 60 11.227 7.501 -0.660 1.00 0.00 H new ATOM 0 HE1 TRP A 60 13.325 6.956 0.752 1.00 0.00 H new ATOM 0 HE3 TRP A 60 8.897 6.435 3.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 13.864 6.181 3.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 10.276 5.794 5.698 1.00 0.00 H new ATOM 0 HH2 TRP A 60 12.728 5.672 5.520 1.00 0.00 H new ATOM 866 N VAL A 61 9.485 9.827 -0.913 1.00 0.00 N ATOM 867 CA VAL A 61 10.509 10.689 -1.491 1.00 0.00 C ATOM 868 C VAL A 61 10.379 12.118 -0.976 1.00 0.00 C ATOM 869 O VAL A 61 11.347 12.879 -0.972 1.00 0.00 O ATOM 870 CB VAL A 61 10.431 10.700 -3.029 1.00 0.00 C ATOM 871 CG1 VAL A 61 10.645 9.300 -3.585 1.00 0.00 C ATOM 872 CG2 VAL A 61 9.097 11.267 -3.490 1.00 0.00 C ATOM 0 H VAL A 61 8.884 9.369 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 61 11.474 10.283 -1.187 1.00 0.00 H new ATOM 0 HB VAL A 61 11.225 11.342 -3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 61 10.586 9.328 -4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 61 11.627 8.935 -3.284 1.00 0.00 H new ATOM 0 HG13 VAL A 61 9.875 8.633 -3.197 1.00 0.00 H new ATOM 0 HG21 VAL A 61 9.059 11.267 -4.579 1.00 0.00 H new ATOM 0 HG22 VAL A 61 8.286 10.653 -3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.989 12.288 -3.123 1.00 0.00 H new ATOM 882 N LYS A 62 9.176 12.476 -0.540 1.00 0.00 N ATOM 883 CA LYS A 62 8.918 13.814 -0.020 1.00 0.00 C ATOM 884 C LYS A 62 9.855 14.138 1.139 1.00 0.00 C ATOM 885 O LYS A 62 10.456 15.211 1.181 1.00 0.00 O ATOM 886 CB LYS A 62 7.462 13.933 0.438 1.00 0.00 C ATOM 887 CG LYS A 62 6.455 13.774 -0.688 1.00 0.00 C ATOM 888 CD LYS A 62 5.046 14.106 -0.226 1.00 0.00 C ATOM 889 CE LYS A 62 4.086 14.217 -1.401 1.00 0.00 C ATOM 890 NZ LYS A 62 2.679 14.406 -0.951 1.00 0.00 N ATOM 0 H LYS A 62 8.364 11.858 -0.536 1.00 0.00 H new ATOM 0 HA LYS A 62 9.100 14.530 -0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.266 13.177 1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.317 14.905 0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.730 14.425 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.485 12.751 -1.062 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.696 13.335 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.055 15.045 0.328 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.381 15.055 -2.033 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.154 13.317 -2.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.040 14.325 -1.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 2.438 13.678 -0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.575 15.348 -0.522 1.00 0.00 H new ATOM 904 N GLN A 63 9.975 13.203 2.076 1.00 0.00 N ATOM 905 CA GLN A 63 10.840 13.390 3.235 1.00 0.00 C ATOM 906 C GLN A 63 12.183 12.698 3.028 1.00 0.00 C ATOM 907 O GLN A 63 13.226 13.217 3.425 1.00 0.00 O ATOM 908 CB GLN A 63 10.163 12.850 4.496 1.00 0.00 C ATOM 909 CG GLN A 63 9.580 11.457 4.324 1.00 0.00 C ATOM 910 CD GLN A 63 8.156 11.480 3.803 1.00 0.00 C ATOM 911 OE1 GLN A 63 7.911 11.235 2.622 1.00 0.00 O ATOM 912 NE2 GLN A 63 7.208 11.776 4.685 1.00 0.00 N ATOM 0 H GLN A 63 9.484 12.309 2.055 1.00 0.00 H new ATOM 0 HA GLN A 63 11.017 14.459 3.356 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.889 12.833 5.309 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.368 13.534 4.793 1.00 0.00 H new ATOM 0 HG2 GLN A 63 10.205 10.888 3.636 1.00 0.00 H new ATOM 0 HG3 GLN A 63 9.604 10.936 5.281 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.457 11.972 5.655 1.00 0.00 H new ATOM 0 HE22 GLN A 63 6.231 11.807 4.393 1.00 0.00 H new ATOM 921 N ASN A 64 12.149 11.525 2.406 1.00 0.00 N ATOM 922 CA ASN A 64 13.365 10.761 2.147 1.00 0.00 C ATOM 923 C ASN A 64 13.447 10.348 0.681 1.00 0.00 C ATOM 924 O ASN A 64 12.810 9.382 0.262 1.00 0.00 O ATOM 925 CB ASN A 64 13.412 9.521 3.042 1.00 0.00 C ATOM 926 CG ASN A 64 13.702 9.863 4.490 1.00 0.00 C ATOM 927 OD1 ASN A 64 12.885 10.487 5.168 1.00 0.00 O ATOM 928 ND2 ASN A 64 14.870 9.455 4.972 1.00 0.00 N ATOM 0 H ASN A 64 11.293 11.082 2.072 1.00 0.00 H new ATOM 0 HA ASN A 64 14.220 11.398 2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 64 12.459 8.995 2.980 1.00 0.00 H new ATOM 0 HB3 ASN A 64 14.177 8.839 2.673 1.00 0.00 H new ATOM 0 HD21 ASN A 64 15.120 9.656 5.940 1.00 0.00 H new ATOM 0 HD22 ASN A 64 15.517 8.941 4.374 1.00 0.00 H new ATOM 935 N ASN A 65 14.235 11.086 -0.093 1.00 0.00 N ATOM 936 CA ASN A 65 14.401 10.797 -1.513 1.00 0.00 C ATOM 937 C ASN A 65 15.411 9.674 -1.725 1.00 0.00 C ATOM 938 O ASN A 65 16.236 9.731 -2.637 1.00 0.00 O ATOM 939 CB ASN A 65 14.853 12.053 -2.261 1.00 0.00 C ATOM 940 CG ASN A 65 14.378 12.069 -3.702 1.00 0.00 C ATOM 941 OD1 ASN A 65 13.163 12.558 -3.918 1.00 0.00 O flip ATOM 942 ND2 ASN A 65 15.096 11.648 -4.608 1.00 0.00 N flip ATOM 0 H ASN A 65 14.769 11.889 0.239 1.00 0.00 H new ATOM 0 HA ASN A 65 13.438 10.474 -1.908 1.00 0.00 H new ATOM 0 HB2 ASN A 65 14.474 12.936 -1.746 1.00 0.00 H new ATOM 0 HB3 ASN A 65 15.941 12.114 -2.239 1.00 0.00 H new ATOM 0 HD21 ASN A 65 16.023 11.281 -4.395 1.00 0.00 H new ATOM 0 HD22 ASN A 65 14.764 11.666 -5.572 1.00 0.00 H new ATOM 949 N ARG A 66 15.340 8.653 -0.877 1.00 0.00 N ATOM 950 CA ARG A 66 16.248 7.517 -0.970 1.00 0.00 C ATOM 951 C ARG A 66 15.549 6.226 -0.555 1.00 0.00 C ATOM 952 O ARG A 66 14.873 6.177 0.473 1.00 0.00 O ATOM 953 CB ARG A 66 17.480 7.747 -0.093 1.00 0.00 C ATOM 954 CG ARG A 66 18.241 9.018 -0.433 1.00 0.00 C ATOM 955 CD ARG A 66 19.206 9.404 0.677 1.00 0.00 C ATOM 956 NE ARG A 66 19.856 10.686 0.416 1.00 0.00 N ATOM 957 CZ ARG A 66 20.950 10.817 -0.327 1.00 0.00 C ATOM 958 NH1 ARG A 66 21.512 9.751 -0.880 1.00 0.00 N ATOM 959 NH2 ARG A 66 21.483 12.017 -0.518 1.00 0.00 N ATOM 0 H ARG A 66 14.662 8.590 -0.117 1.00 0.00 H new ATOM 0 HA ARG A 66 16.563 7.421 -2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 66 17.170 7.788 0.951 1.00 0.00 H new ATOM 0 HB3 ARG A 66 18.151 6.894 -0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.792 8.876 -1.362 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.535 9.831 -0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 66 18.668 9.457 1.623 1.00 0.00 H new ATOM 0 HD3 ARG A 66 19.964 8.628 0.784 1.00 0.00 H new ATOM 0 HE ARG A 66 19.448 11.526 0.826 1.00 0.00 H new ATOM 0 HH11 ARG A 66 21.105 8.827 -0.736 1.00 0.00 H new ATOM 0 HH12 ARG A 66 22.352 9.855 -1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 66 21.053 12.839 -0.094 1.00 0.00 H new ATOM 0 HH22 ARG A 66 22.323 12.117 -1.088 1.00 0.00 H new ATOM 973 N CYS A 67 15.716 5.183 -1.361 1.00 0.00 N ATOM 974 CA CYS A 67 15.100 3.891 -1.078 1.00 0.00 C ATOM 975 C CYS A 67 15.207 3.551 0.406 1.00 0.00 C ATOM 976 O CYS A 67 16.294 3.505 0.981 1.00 0.00 O ATOM 977 CB CYS A 67 15.763 2.794 -1.913 1.00 0.00 C ATOM 978 SG CYS A 67 14.820 1.236 -1.976 1.00 0.00 S ATOM 0 H CYS A 67 16.273 5.207 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 67 14.045 3.953 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 67 15.905 3.162 -2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 67 16.753 2.591 -1.506 1.00 0.00 H new ATOM 983 N PRO A 68 14.051 3.307 1.041 1.00 0.00 N ATOM 984 CA PRO A 68 13.987 2.966 2.465 1.00 0.00 C ATOM 985 C PRO A 68 14.552 1.580 2.755 1.00 0.00 C ATOM 986 O PRO A 68 14.525 1.113 3.895 1.00 0.00 O ATOM 987 CB PRO A 68 12.488 3.007 2.773 1.00 0.00 C ATOM 988 CG PRO A 68 11.825 2.739 1.466 1.00 0.00 C ATOM 989 CD PRO A 68 12.717 3.345 0.417 1.00 0.00 C ATOM 0 HA PRO A 68 14.580 3.648 3.074 1.00 0.00 H new ATOM 0 HB2 PRO A 68 12.216 2.257 3.516 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.193 3.976 3.175 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.702 1.668 1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.830 3.182 1.435 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.691 2.774 -0.511 1.00 0.00 H new ATOM 0 HD3 PRO A 68 12.416 4.364 0.173 1.00 0.00 H new ATOM 997 N LEU A 69 15.064 0.926 1.718 1.00 0.00 N ATOM 998 CA LEU A 69 15.637 -0.408 1.862 1.00 0.00 C ATOM 999 C LEU A 69 17.159 -0.359 1.778 1.00 0.00 C ATOM 1000 O LEU A 69 17.856 -0.995 2.568 1.00 0.00 O ATOM 1001 CB LEU A 69 15.085 -1.341 0.782 1.00 0.00 C ATOM 1002 CG LEU A 69 13.816 -2.111 1.146 1.00 0.00 C ATOM 1003 CD1 LEU A 69 12.699 -1.152 1.527 1.00 0.00 C ATOM 1004 CD2 LEU A 69 13.384 -3.003 -0.009 1.00 0.00 C ATOM 0 H LEU A 69 15.094 1.298 0.769 1.00 0.00 H new ATOM 0 HA LEU A 69 15.358 -0.792 2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.884 -0.751 -0.112 1.00 0.00 H new ATOM 0 HB3 LEU A 69 15.861 -2.061 0.521 1.00 0.00 H new ATOM 0 HG LEU A 69 14.033 -2.743 2.007 1.00 0.00 H new ATOM 0 HD11 LEU A 69 11.804 -1.719 1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.008 -0.556 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 69 12.483 -0.493 0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.479 -3.544 0.268 1.00 0.00 H new ATOM 0 HD22 LEU A 69 13.186 -2.390 -0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 69 14.177 -3.715 -0.235 1.00 0.00 H new ATOM 1016 N CYS A 70 17.669 0.403 0.815 1.00 0.00 N ATOM 1017 CA CYS A 70 19.109 0.538 0.628 1.00 0.00 C ATOM 1018 C CYS A 70 19.551 1.983 0.834 1.00 0.00 C ATOM 1019 O CYS A 70 20.679 2.350 0.505 1.00 0.00 O ATOM 1020 CB CYS A 70 19.509 0.065 -0.771 1.00 0.00 C ATOM 1021 SG CYS A 70 18.485 0.755 -2.110 1.00 0.00 S ATOM 0 H CYS A 70 17.106 0.936 0.152 1.00 0.00 H new ATOM 0 HA CYS A 70 19.607 -0.085 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 70 20.550 0.333 -0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 70 19.449 -1.023 -0.806 1.00 0.00 H new ATOM 1026 N GLN A 71 18.655 2.798 1.381 1.00 0.00 N ATOM 1027 CA GLN A 71 18.953 4.204 1.630 1.00 0.00 C ATOM 1028 C GLN A 71 19.925 4.747 0.588 1.00 0.00 C ATOM 1029 O GLN A 71 20.780 5.576 0.898 1.00 0.00 O ATOM 1030 CB GLN A 71 19.537 4.382 3.032 1.00 0.00 C ATOM 1031 CG GLN A 71 20.592 3.348 3.388 1.00 0.00 C ATOM 1032 CD GLN A 71 20.003 2.117 4.049 1.00 0.00 C ATOM 1033 OE1 GLN A 71 18.702 1.917 3.876 1.00 0.00 O flip ATOM 1034 NE2 GLN A 71 20.710 1.354 4.709 1.00 0.00 N flip ATOM 0 H GLN A 71 17.717 2.509 1.660 1.00 0.00 H new ATOM 0 HA GLN A 71 18.022 4.766 1.558 1.00 0.00 H new ATOM 0 HB2 GLN A 71 19.975 5.377 3.110 1.00 0.00 H new ATOM 0 HB3 GLN A 71 18.729 4.331 3.762 1.00 0.00 H new ATOM 0 HG2 GLN A 71 21.124 3.051 2.484 1.00 0.00 H new ATOM 0 HG3 GLN A 71 21.326 3.799 4.056 1.00 0.00 H new ATOM 0 HE21 GLN A 71 21.706 1.546 4.816 1.00 0.00 H new ATOM 0 HE22 GLN A 71 20.299 0.530 5.148 1.00 0.00 H new ATOM 1043 N GLN A 72 19.787 4.274 -0.646 1.00 0.00 N ATOM 1044 CA GLN A 72 20.655 4.713 -1.733 1.00 0.00 C ATOM 1045 C GLN A 72 19.860 5.465 -2.795 1.00 0.00 C ATOM 1046 O GLN A 72 18.631 5.400 -2.826 1.00 0.00 O ATOM 1047 CB GLN A 72 21.363 3.513 -2.364 1.00 0.00 C ATOM 1048 CG GLN A 72 22.537 3.000 -1.545 1.00 0.00 C ATOM 1049 CD GLN A 72 23.865 3.559 -2.016 1.00 0.00 C ATOM 1050 OE1 GLN A 72 24.099 3.709 -3.215 1.00 0.00 O ATOM 1051 NE2 GLN A 72 24.745 3.871 -1.071 1.00 0.00 N ATOM 0 H GLN A 72 19.083 3.588 -0.918 1.00 0.00 H new ATOM 0 HA GLN A 72 21.402 5.390 -1.317 1.00 0.00 H new ATOM 0 HB2 GLN A 72 20.643 2.706 -2.497 1.00 0.00 H new ATOM 0 HB3 GLN A 72 21.717 3.791 -3.357 1.00 0.00 H new ATOM 0 HG2 GLN A 72 22.387 3.263 -0.498 1.00 0.00 H new ATOM 0 HG3 GLN A 72 22.565 1.912 -1.599 1.00 0.00 H new ATOM 0 HE21 GLN A 72 24.510 3.730 -0.089 1.00 0.00 H new ATOM 0 HE22 GLN A 72 25.656 4.251 -1.328 1.00 0.00 H new ATOM 1060 N ASP A 73 20.569 6.178 -3.663 1.00 0.00 N ATOM 1061 CA ASP A 73 19.929 6.942 -4.727 1.00 0.00 C ATOM 1062 C ASP A 73 18.768 6.161 -5.335 1.00 0.00 C ATOM 1063 O ASP A 73 18.963 5.101 -5.927 1.00 0.00 O ATOM 1064 CB ASP A 73 20.946 7.295 -5.814 1.00 0.00 C ATOM 1065 CG ASP A 73 20.356 8.177 -6.896 1.00 0.00 C ATOM 1066 OD1 ASP A 73 20.401 9.416 -6.742 1.00 0.00 O ATOM 1067 OD2 ASP A 73 19.849 7.629 -7.897 1.00 0.00 O ATOM 0 H ASP A 73 21.587 6.243 -3.651 1.00 0.00 H new ATOM 0 HA ASP A 73 19.537 7.862 -4.294 1.00 0.00 H new ATOM 0 HB2 ASP A 73 21.797 7.803 -5.360 1.00 0.00 H new ATOM 0 HB3 ASP A 73 21.325 6.378 -6.264 1.00 0.00 H new ATOM 1072 N TRP A 74 17.560 6.693 -5.182 1.00 0.00 N ATOM 1073 CA TRP A 74 16.367 6.045 -5.714 1.00 0.00 C ATOM 1074 C TRP A 74 16.107 6.480 -7.152 1.00 0.00 C ATOM 1075 O TRP A 74 15.899 7.663 -7.425 1.00 0.00 O ATOM 1076 CB TRP A 74 15.153 6.369 -4.843 1.00 0.00 C ATOM 1077 CG TRP A 74 13.851 5.957 -5.460 1.00 0.00 C ATOM 1078 CD1 TRP A 74 12.894 6.781 -5.981 1.00 0.00 C ATOM 1079 CD2 TRP A 74 13.363 4.621 -5.619 1.00 0.00 C ATOM 1080 NE1 TRP A 74 11.840 6.037 -6.454 1.00 0.00 N ATOM 1081 CE2 TRP A 74 12.104 4.709 -6.245 1.00 0.00 C ATOM 1082 CE3 TRP A 74 13.867 3.359 -5.296 1.00 0.00 C ATOM 1083 CZ2 TRP A 74 11.345 3.583 -6.551 1.00 0.00 C ATOM 1084 CZ3 TRP A 74 13.113 2.242 -5.600 1.00 0.00 C ATOM 1085 CH2 TRP A 74 11.863 2.359 -6.223 1.00 0.00 C ATOM 0 H TRP A 74 17.381 7.571 -4.694 1.00 0.00 H new ATOM 0 HA TRP A 74 16.534 4.968 -5.704 1.00 0.00 H new ATOM 0 HB2 TRP A 74 15.263 5.872 -3.879 1.00 0.00 H new ATOM 0 HB3 TRP A 74 15.131 7.441 -4.648 1.00 0.00 H new ATOM 0 HD1 TRP A 74 12.957 7.859 -6.016 1.00 0.00 H new ATOM 0 HE1 TRP A 74 10.998 6.412 -6.890 1.00 0.00 H new ATOM 0 HE3 TRP A 74 14.830 3.258 -4.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 74 10.381 3.672 -7.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 74 13.493 1.262 -5.353 1.00 0.00 H new ATOM 0 HH2 TRP A 74 11.298 1.467 -6.449 1.00 0.00 H new ATOM 1096 N VAL A 75 16.120 5.518 -8.069 1.00 0.00 N ATOM 1097 CA VAL A 75 15.884 5.803 -9.480 1.00 0.00 C ATOM 1098 C VAL A 75 14.777 4.917 -10.041 1.00 0.00 C ATOM 1099 O VAL A 75 14.906 3.693 -10.079 1.00 0.00 O ATOM 1100 CB VAL A 75 17.162 5.600 -10.315 1.00 0.00 C ATOM 1101 CG1 VAL A 75 16.888 5.874 -11.785 1.00 0.00 C ATOM 1102 CG2 VAL A 75 18.282 6.490 -9.798 1.00 0.00 C ATOM 0 H VAL A 75 16.291 4.534 -7.860 1.00 0.00 H new ATOM 0 HA VAL A 75 15.579 6.847 -9.546 1.00 0.00 H new ATOM 0 HB VAL A 75 17.479 4.562 -10.217 1.00 0.00 H new ATOM 0 HG11 VAL A 75 17.802 5.726 -12.359 1.00 0.00 H new ATOM 0 HG12 VAL A 75 16.118 5.191 -12.145 1.00 0.00 H new ATOM 0 HG13 VAL A 75 16.546 6.902 -11.906 1.00 0.00 H new ATOM 0 HG21 VAL A 75 19.178 6.334 -10.399 1.00 0.00 H new ATOM 0 HG22 VAL A 75 17.977 7.534 -9.865 1.00 0.00 H new ATOM 0 HG23 VAL A 75 18.495 6.240 -8.759 1.00 0.00 H new ATOM 1112 N VAL A 76 13.689 5.544 -10.478 1.00 0.00 N ATOM 1113 CA VAL A 76 12.560 4.813 -11.039 1.00 0.00 C ATOM 1114 C VAL A 76 12.950 4.107 -12.333 1.00 0.00 C ATOM 1115 O VAL A 76 12.957 4.714 -13.404 1.00 0.00 O ATOM 1116 CB VAL A 76 11.368 5.748 -11.317 1.00 0.00 C ATOM 1117 CG1 VAL A 76 10.223 4.979 -11.958 1.00 0.00 C ATOM 1118 CG2 VAL A 76 10.913 6.426 -10.034 1.00 0.00 C ATOM 0 H VAL A 76 13.566 6.556 -10.454 1.00 0.00 H new ATOM 0 HA VAL A 76 12.265 4.070 -10.298 1.00 0.00 H new ATOM 0 HB VAL A 76 11.690 6.521 -12.015 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.390 5.657 -12.147 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.558 4.545 -12.900 1.00 0.00 H new ATOM 0 HG13 VAL A 76 9.899 4.183 -11.287 1.00 0.00 H new ATOM 0 HG21 VAL A 76 10.070 7.083 -10.249 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.608 5.669 -9.311 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.734 7.012 -9.621 1.00 0.00 H new ATOM 1128 N GLN A 77 13.274 2.822 -12.226 1.00 0.00 N ATOM 1129 CA GLN A 77 13.666 2.034 -13.388 1.00 0.00 C ATOM 1130 C GLN A 77 12.492 1.852 -14.344 1.00 0.00 C ATOM 1131 O GLN A 77 12.567 2.230 -15.513 1.00 0.00 O ATOM 1132 CB GLN A 77 14.198 0.669 -12.949 1.00 0.00 C ATOM 1133 CG GLN A 77 14.605 -0.227 -14.108 1.00 0.00 C ATOM 1134 CD GLN A 77 14.712 -1.685 -13.708 1.00 0.00 C ATOM 1135 OE1 GLN A 77 14.092 -2.556 -14.320 1.00 0.00 O ATOM 1136 NE2 GLN A 77 15.501 -1.960 -12.676 1.00 0.00 N ATOM 0 H GLN A 77 13.273 2.305 -11.347 1.00 0.00 H new ATOM 0 HA GLN A 77 14.456 2.573 -13.911 1.00 0.00 H new ATOM 0 HB2 GLN A 77 15.058 0.817 -12.295 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.433 0.162 -12.360 1.00 0.00 H new ATOM 0 HG2 GLN A 77 13.876 -0.127 -14.913 1.00 0.00 H new ATOM 0 HG3 GLN A 77 15.564 0.109 -14.503 1.00 0.00 H new ATOM 0 HE21 GLN A 77 15.996 -1.207 -12.198 1.00 0.00 H new ATOM 0 HE22 GLN A 77 15.612 -2.924 -12.362 1.00 0.00 H new ATOM 1145 N ARG A 78 11.408 1.272 -13.838 1.00 0.00 N ATOM 1146 CA ARG A 78 10.218 1.039 -14.648 1.00 0.00 C ATOM 1147 C ARG A 78 8.969 0.981 -13.774 1.00 0.00 C ATOM 1148 O ARG A 78 9.046 0.677 -12.583 1.00 0.00 O ATOM 1149 CB ARG A 78 10.361 -0.262 -15.440 1.00 0.00 C ATOM 1150 CG ARG A 78 10.276 -1.512 -14.578 1.00 0.00 C ATOM 1151 CD ARG A 78 10.545 -2.768 -15.392 1.00 0.00 C ATOM 1152 NE ARG A 78 11.057 -3.857 -14.564 1.00 0.00 N ATOM 1153 CZ ARG A 78 11.510 -5.004 -15.056 1.00 0.00 C ATOM 1154 NH1 ARG A 78 11.515 -5.211 -16.366 1.00 0.00 N ATOM 1155 NH2 ARG A 78 11.960 -5.947 -14.239 1.00 0.00 N ATOM 0 H ARG A 78 11.329 0.955 -12.872 1.00 0.00 H new ATOM 0 HA ARG A 78 10.114 1.871 -15.345 1.00 0.00 H new ATOM 0 HB2 ARG A 78 9.582 -0.302 -16.201 1.00 0.00 H new ATOM 0 HB3 ARG A 78 11.317 -0.256 -15.963 1.00 0.00 H new ATOM 0 HG2 ARG A 78 10.997 -1.443 -13.763 1.00 0.00 H new ATOM 0 HG3 ARG A 78 9.287 -1.576 -14.124 1.00 0.00 H new ATOM 0 HD2 ARG A 78 9.625 -3.087 -15.882 1.00 0.00 H new ATOM 0 HD3 ARG A 78 11.264 -2.543 -16.180 1.00 0.00 H new ATOM 0 HE ARG A 78 11.067 -3.729 -13.552 1.00 0.00 H new ATOM 0 HH11 ARG A 78 11.170 -4.488 -16.998 1.00 0.00 H new ATOM 0 HH12 ARG A 78 11.864 -6.093 -16.742 1.00 0.00 H new ATOM 0 HH21 ARG A 78 11.958 -5.792 -13.231 1.00 0.00 H new ATOM 0 HH22 ARG A 78 12.308 -6.828 -14.619 1.00 0.00 H new ATOM 1169 N ILE A 79 7.820 1.274 -14.373 1.00 0.00 N ATOM 1170 CA ILE A 79 6.555 1.255 -13.649 1.00 0.00 C ATOM 1171 C ILE A 79 5.534 0.364 -14.350 1.00 0.00 C ATOM 1172 O ILE A 79 5.452 0.343 -15.577 1.00 0.00 O ATOM 1173 CB ILE A 79 5.968 2.671 -13.503 1.00 0.00 C ATOM 1174 CG1 ILE A 79 6.944 3.575 -12.748 1.00 0.00 C ATOM 1175 CG2 ILE A 79 4.626 2.617 -12.788 1.00 0.00 C ATOM 1176 CD1 ILE A 79 6.769 5.045 -13.058 1.00 0.00 C ATOM 0 H ILE A 79 7.739 1.527 -15.358 1.00 0.00 H new ATOM 0 HA ILE A 79 6.765 0.854 -12.658 1.00 0.00 H new ATOM 0 HB ILE A 79 5.811 3.088 -14.498 1.00 0.00 H new ATOM 0 HG12 ILE A 79 6.816 3.420 -11.677 1.00 0.00 H new ATOM 0 HG13 ILE A 79 7.964 3.279 -12.993 1.00 0.00 H new ATOM 0 HG21 ILE A 79 4.224 3.626 -12.692 1.00 0.00 H new ATOM 0 HG22 ILE A 79 3.932 2.003 -13.362 1.00 0.00 H new ATOM 0 HG23 ILE A 79 4.759 2.184 -11.797 1.00 0.00 H new ATOM 0 HD11 ILE A 79 7.494 5.626 -12.488 1.00 0.00 H new ATOM 0 HD12 ILE A 79 6.927 5.213 -14.123 1.00 0.00 H new ATOM 0 HD13 ILE A 79 5.760 5.356 -12.787 1.00 0.00 H new ATOM 1188 N GLY A 80 4.757 -0.371 -13.560 1.00 0.00 N ATOM 1189 CA GLY A 80 3.751 -1.253 -14.123 1.00 0.00 C ATOM 1190 C GLY A 80 3.432 -2.423 -13.213 1.00 0.00 C ATOM 1191 O GLY A 80 4.176 -2.712 -12.276 1.00 0.00 O ATOM 0 H GLY A 80 4.806 -0.371 -12.541 1.00 0.00 H new ATOM 0 HA2 GLY A 80 2.840 -0.686 -14.313 1.00 0.00 H new ATOM 0 HA3 GLY A 80 4.099 -1.629 -15.085 1.00 0.00 H new ATOM 1195 N LYS A 81 2.322 -3.099 -13.489 1.00 0.00 N ATOM 1196 CA LYS A 81 1.905 -4.245 -12.689 1.00 0.00 C ATOM 1197 C LYS A 81 2.299 -5.554 -13.367 1.00 0.00 C ATOM 1198 O LYS A 81 1.506 -6.097 -14.134 1.00 0.00 O ATOM 1199 CB LYS A 81 0.392 -4.211 -12.463 1.00 0.00 C ATOM 1200 CG LYS A 81 -0.093 -2.941 -11.785 1.00 0.00 C ATOM 1201 CD LYS A 81 -1.346 -3.192 -10.962 1.00 0.00 C ATOM 1202 CE LYS A 81 -2.545 -3.490 -11.849 1.00 0.00 C ATOM 1203 NZ LYS A 81 -3.284 -2.250 -12.217 1.00 0.00 N ATOM 0 H LYS A 81 1.695 -2.873 -14.261 1.00 0.00 H new ATOM 0 HA LYS A 81 2.412 -4.188 -11.726 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -0.113 -4.316 -13.423 1.00 0.00 H new ATOM 0 HB3 LYS A 81 0.104 -5.070 -11.856 1.00 0.00 H new ATOM 0 HG2 LYS A 81 0.694 -2.548 -11.141 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -0.298 -2.181 -12.539 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -1.176 -4.029 -10.285 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -1.557 -2.320 -10.344 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -2.210 -3.996 -12.755 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -3.218 -4.174 -11.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -4.094 -2.495 -12.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -3.626 -1.780 -11.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -2.649 -1.608 -12.732 1.00 0.00 H new TER 1217 LYS A 81 HETATM 1218 ZN ZN A 201 3.563 0.973 -0.054 1.00 0.00 ZN HETATM 1219 ZN ZN A 401 -1.203 2.738 -2.959 1.00 0.00 ZN HETATM 1220 ZN ZN A 601 16.557 -0.265 -2.649 1.00 0.00 ZN