USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 460 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 Set 1.1: A 58 THR OG1 : rot 62:sc= 0.467 USER MOD Set 1.2: A 61 SER OG : rot 96:sc= 0.971 USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.0925 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 155:sc= -0.0422 (180deg=-0.513) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -175:sc= -1.8! USER MOD Single : A 11 ASN : amide:sc= -2.38! C(o=-2.4!,f=-8.4!) USER MOD Single : A 18 THR OG1 : rot -4:sc= 0.708 USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.635 (180deg=-1.15) USER MOD Single : A 26 GLN : amide:sc= -0.275 K(o=-0.28,f=-4!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.0058) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 75:sc= 0.305 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -0.0533 X(o=-0.053,f=-0.41) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.542 X(o=-0.54,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.381 -7.885 5.716 1.00 0.00 N ATOM 2 CA GLY A 1 -5.278 -9.075 5.705 1.00 0.00 C ATOM 3 C GLY A 1 -6.575 -8.731 4.969 1.00 0.00 C ATOM 4 O GLY A 1 -6.665 -7.726 4.291 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.509 -8.102 5.192 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.864 -7.082 5.266 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.142 -7.639 6.698 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.781 -9.913 5.216 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.499 -9.387 6.726 1.00 0.00 H new ATOM 10 N LYS A 2 -7.579 -9.555 5.095 1.00 0.00 N ATOM 11 CA LYS A 2 -8.866 -9.269 4.399 1.00 0.00 C ATOM 12 C LYS A 2 -9.965 -9.019 5.434 1.00 0.00 C ATOM 13 O LYS A 2 -10.637 -9.931 5.874 1.00 0.00 O ATOM 14 CB LYS A 2 -9.252 -10.464 3.525 1.00 0.00 C ATOM 15 CG LYS A 2 -10.043 -9.973 2.312 1.00 0.00 C ATOM 16 CD LYS A 2 -9.076 -9.625 1.180 1.00 0.00 C ATOM 17 CE LYS A 2 -8.538 -10.914 0.556 1.00 0.00 C ATOM 18 NZ LYS A 2 -9.631 -11.596 -0.194 1.00 0.00 N ATOM 0 H LYS A 2 -7.564 -10.412 5.648 1.00 0.00 H new ATOM 0 HA LYS A 2 -8.749 -8.384 3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.357 -10.994 3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.849 -11.171 4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.742 -10.743 1.984 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.635 -9.098 2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.584 -9.027 0.424 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.253 -9.022 1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.709 -10.688 -0.114 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.150 -11.572 1.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.220 -12.196 -0.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.185 -12.185 0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.251 -10.883 -0.628 1.00 0.00 H new ATOM 32 N GLU A 3 -10.155 -7.789 5.822 1.00 0.00 N ATOM 33 CA GLU A 3 -11.212 -7.475 6.826 1.00 0.00 C ATOM 34 C GLU A 3 -11.323 -5.963 6.987 1.00 0.00 C ATOM 35 O GLU A 3 -12.401 -5.410 7.070 1.00 0.00 O ATOM 36 CB GLU A 3 -10.849 -8.111 8.170 1.00 0.00 C ATOM 37 CG GLU A 3 -11.870 -7.687 9.227 1.00 0.00 C ATOM 38 CD GLU A 3 -11.741 -8.591 10.453 1.00 0.00 C ATOM 39 OE1 GLU A 3 -10.782 -8.425 11.189 1.00 0.00 O ATOM 40 OE2 GLU A 3 -12.604 -9.434 10.638 1.00 0.00 O ATOM 0 H GLU A 3 -9.623 -6.985 5.487 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.167 -7.875 6.486 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.834 -9.197 8.078 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.848 -7.803 8.472 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.706 -6.647 9.510 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.879 -7.751 8.819 1.00 0.00 H new ATOM 47 N CYS A 4 -10.211 -5.292 7.021 1.00 0.00 N ATOM 48 CA CYS A 4 -10.240 -3.811 7.167 1.00 0.00 C ATOM 49 C CYS A 4 -9.529 -3.176 5.970 1.00 0.00 C ATOM 50 O CYS A 4 -8.317 -3.115 5.916 1.00 0.00 O ATOM 51 CB CYS A 4 -9.528 -3.402 8.459 1.00 0.00 C ATOM 52 SG CYS A 4 -10.748 -3.144 9.772 1.00 0.00 S ATOM 0 H CYS A 4 -9.280 -5.704 6.954 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.275 -3.470 7.207 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.819 -4.175 8.755 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.955 -2.489 8.297 1.00 0.00 H new ATOM 57 N ASP A 5 -10.273 -2.708 5.007 1.00 0.00 N ATOM 58 CA ASP A 5 -9.641 -2.084 3.811 1.00 0.00 C ATOM 59 C ASP A 5 -9.231 -0.647 4.135 1.00 0.00 C ATOM 60 O ASP A 5 -8.666 0.045 3.310 1.00 0.00 O ATOM 61 CB ASP A 5 -10.639 -2.081 2.652 1.00 0.00 C ATOM 62 CG ASP A 5 -9.887 -2.256 1.331 1.00 0.00 C ATOM 63 OD1 ASP A 5 -8.993 -1.468 1.071 1.00 0.00 O ATOM 64 OD2 ASP A 5 -10.219 -3.176 0.600 1.00 0.00 O ATOM 0 H ASP A 5 -11.293 -2.731 4.996 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.757 -2.656 3.530 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.363 -2.885 2.780 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.199 -1.146 2.643 1.00 0.00 H new ATOM 69 N CYS A 6 -9.508 -0.189 5.325 1.00 0.00 N ATOM 70 CA CYS A 6 -9.127 1.204 5.687 1.00 0.00 C ATOM 71 C CYS A 6 -8.735 1.263 7.167 1.00 0.00 C ATOM 72 O CYS A 6 -9.002 0.354 7.927 1.00 0.00 O ATOM 73 CB CYS A 6 -10.310 2.145 5.426 1.00 0.00 C ATOM 74 SG CYS A 6 -11.574 1.926 6.708 1.00 0.00 S ATOM 0 H CYS A 6 -9.980 -0.717 6.059 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.278 1.516 5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.967 3.179 5.416 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -10.737 1.941 4.444 1.00 0.00 H new ATOM 79 N SER A 7 -8.112 2.330 7.579 1.00 0.00 N ATOM 80 CA SER A 7 -7.711 2.455 9.007 1.00 0.00 C ATOM 81 C SER A 7 -8.498 3.599 9.652 1.00 0.00 C ATOM 82 O SER A 7 -8.317 3.914 10.812 1.00 0.00 O ATOM 83 CB SER A 7 -6.214 2.753 9.094 1.00 0.00 C ATOM 84 OG SER A 7 -5.709 3.010 7.791 1.00 0.00 O ATOM 0 H SER A 7 -7.863 3.123 6.988 1.00 0.00 H new ATOM 0 HA SER A 7 -7.924 1.523 9.530 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.040 3.613 9.740 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.689 1.908 9.540 1.00 0.00 H new ATOM 0 HG SER A 7 -4.750 3.203 7.844 1.00 0.00 H new ATOM 90 N SER A 8 -9.371 4.222 8.908 1.00 0.00 N ATOM 91 CA SER A 8 -10.170 5.344 9.473 1.00 0.00 C ATOM 92 C SER A 8 -11.619 4.878 9.676 1.00 0.00 C ATOM 93 O SER A 8 -12.291 4.535 8.722 1.00 0.00 O ATOM 94 CB SER A 8 -10.149 6.521 8.497 1.00 0.00 C ATOM 95 OG SER A 8 -11.226 7.398 8.794 1.00 0.00 O ATOM 0 H SER A 8 -9.565 4.001 7.931 1.00 0.00 H new ATOM 0 HA SER A 8 -9.746 5.654 10.428 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.201 7.053 8.572 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.232 6.160 7.472 1.00 0.00 H new ATOM 0 HG SER A 8 -11.262 8.111 8.123 1.00 0.00 H new ATOM 101 N PRO A 9 -12.061 4.876 10.910 1.00 0.00 N ATOM 102 CA PRO A 9 -13.429 4.453 11.256 1.00 0.00 C ATOM 103 C PRO A 9 -14.431 5.561 10.924 1.00 0.00 C ATOM 104 O PRO A 9 -15.622 5.412 11.112 1.00 0.00 O ATOM 105 CB PRO A 9 -13.359 4.213 12.768 1.00 0.00 C ATOM 106 CG PRO A 9 -12.157 5.037 13.284 1.00 0.00 C ATOM 107 CD PRO A 9 -11.247 5.295 12.069 1.00 0.00 C ATOM 0 HA PRO A 9 -13.758 3.572 10.705 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.283 4.527 13.254 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -13.227 3.154 12.988 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.492 5.976 13.724 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.620 4.494 14.062 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.965 6.346 11.999 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.323 4.721 12.135 1.00 0.00 H new ATOM 115 N GLU A 10 -13.957 6.672 10.430 1.00 0.00 N ATOM 116 CA GLU A 10 -14.883 7.785 10.084 1.00 0.00 C ATOM 117 C GLU A 10 -14.853 8.017 8.573 1.00 0.00 C ATOM 118 O GLU A 10 -15.746 8.619 8.010 1.00 0.00 O ATOM 119 CB GLU A 10 -14.445 9.062 10.807 1.00 0.00 C ATOM 120 CG GLU A 10 -13.022 9.429 10.383 1.00 0.00 C ATOM 121 CD GLU A 10 -13.072 10.580 9.375 1.00 0.00 C ATOM 122 OE1 GLU A 10 -13.864 11.485 9.579 1.00 0.00 O ATOM 123 OE2 GLU A 10 -12.318 10.536 8.418 1.00 0.00 O ATOM 0 H GLU A 10 -12.970 6.856 10.252 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.895 7.525 10.394 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.128 9.878 10.571 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.487 8.914 11.886 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.435 9.719 11.254 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.528 8.564 9.940 1.00 0.00 H new ATOM 130 N ASN A 11 -13.835 7.539 7.909 1.00 0.00 N ATOM 131 CA ASN A 11 -13.755 7.731 6.433 1.00 0.00 C ATOM 132 C ASN A 11 -15.026 7.173 5.781 1.00 0.00 C ATOM 133 O ASN A 11 -15.476 6.100 6.133 1.00 0.00 O ATOM 134 CB ASN A 11 -12.533 6.986 5.889 1.00 0.00 C ATOM 135 CG ASN A 11 -11.719 7.924 4.995 1.00 0.00 C ATOM 136 OD1 ASN A 11 -12.111 9.051 4.763 1.00 0.00 O ATOM 137 ND2 ASN A 11 -10.597 7.504 4.478 1.00 0.00 N ATOM 0 H ASN A 11 -13.058 7.025 8.324 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.664 8.793 6.205 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.917 6.626 6.713 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.850 6.111 5.322 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.049 8.121 3.879 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.268 6.558 4.673 1.00 0.00 H new ATOM 144 N PRO A 12 -15.573 7.920 4.854 1.00 0.00 N ATOM 145 CA PRO A 12 -16.799 7.522 4.140 1.00 0.00 C ATOM 146 C PRO A 12 -16.480 6.500 3.044 1.00 0.00 C ATOM 147 O PRO A 12 -17.339 5.767 2.597 1.00 0.00 O ATOM 148 CB PRO A 12 -17.296 8.834 3.526 1.00 0.00 C ATOM 149 CG PRO A 12 -16.064 9.765 3.431 1.00 0.00 C ATOM 150 CD PRO A 12 -15.025 9.224 4.430 1.00 0.00 C ATOM 0 HA PRO A 12 -17.535 7.049 4.790 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.730 8.662 2.541 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -18.075 9.282 4.144 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.661 9.772 2.418 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.335 10.793 3.673 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.046 9.112 3.964 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.900 9.898 5.278 1.00 0.00 H new ATOM 158 N CYS A 13 -15.253 6.452 2.602 1.00 0.00 N ATOM 159 CA CYS A 13 -14.887 5.484 1.530 1.00 0.00 C ATOM 160 C CYS A 13 -15.041 4.051 2.048 1.00 0.00 C ATOM 161 O CYS A 13 -15.423 3.158 1.319 1.00 0.00 O ATOM 162 CB CYS A 13 -13.439 5.719 1.096 1.00 0.00 C ATOM 163 SG CYS A 13 -13.215 5.106 -0.589 1.00 0.00 S ATOM 0 H CYS A 13 -14.490 7.040 2.936 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.549 5.630 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -13.201 6.782 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.756 5.208 1.775 1.00 0.00 H new ATOM 168 N CYS A 14 -14.750 3.819 3.299 1.00 0.00 N ATOM 169 CA CYS A 14 -14.885 2.438 3.846 1.00 0.00 C ATOM 170 C CYS A 14 -15.956 2.414 4.934 1.00 0.00 C ATOM 171 O CYS A 14 -16.056 3.310 5.748 1.00 0.00 O ATOM 172 CB CYS A 14 -13.545 1.976 4.423 1.00 0.00 C ATOM 173 SG CYS A 14 -13.200 2.864 5.963 1.00 0.00 S ATOM 0 H CYS A 14 -14.426 4.522 3.964 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.179 1.762 3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.570 0.902 4.610 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -12.747 2.156 3.702 1.00 0.00 H new ATOM 178 N ASP A 15 -16.759 1.389 4.944 1.00 0.00 N ATOM 179 CA ASP A 15 -17.835 1.285 5.966 1.00 0.00 C ATOM 180 C ASP A 15 -17.218 1.075 7.349 1.00 0.00 C ATOM 181 O ASP A 15 -16.241 0.371 7.503 1.00 0.00 O ATOM 182 CB ASP A 15 -18.727 0.092 5.626 1.00 0.00 C ATOM 183 CG ASP A 15 -20.138 0.340 6.163 1.00 0.00 C ATOM 184 OD1 ASP A 15 -20.373 1.420 6.680 1.00 0.00 O ATOM 185 OD2 ASP A 15 -20.962 -0.553 6.047 1.00 0.00 O ATOM 0 H ASP A 15 -16.716 0.613 4.283 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.423 2.203 5.971 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.758 -0.056 4.547 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.316 -0.819 6.061 1.00 0.00 H new ATOM 190 N ALA A 16 -17.787 1.676 8.358 1.00 0.00 N ATOM 191 CA ALA A 16 -17.239 1.503 9.733 1.00 0.00 C ATOM 192 C ALA A 16 -17.777 0.200 10.327 1.00 0.00 C ATOM 193 O ALA A 16 -17.146 -0.424 11.157 1.00 0.00 O ATOM 194 CB ALA A 16 -17.670 2.681 10.609 1.00 0.00 C ATOM 0 H ALA A 16 -18.607 2.279 8.290 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.150 1.466 9.691 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.268 2.553 11.614 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.291 3.610 10.182 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.758 2.721 10.655 1.00 0.00 H new ATOM 200 N ALA A 17 -18.939 -0.218 9.904 1.00 0.00 N ATOM 201 CA ALA A 17 -19.516 -1.484 10.440 1.00 0.00 C ATOM 202 C ALA A 17 -18.596 -2.649 10.075 1.00 0.00 C ATOM 203 O ALA A 17 -18.078 -3.336 10.933 1.00 0.00 O ATOM 204 CB ALA A 17 -20.900 -1.715 9.827 1.00 0.00 C ATOM 0 H ALA A 17 -19.513 0.262 9.211 1.00 0.00 H new ATOM 0 HA ALA A 17 -19.608 -1.415 11.524 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.322 -2.641 10.219 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.555 -0.882 10.082 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.810 -1.788 8.743 1.00 0.00 H new ATOM 210 N THR A 18 -18.385 -2.875 8.807 1.00 0.00 N ATOM 211 CA THR A 18 -17.493 -3.992 8.389 1.00 0.00 C ATOM 212 C THR A 18 -16.064 -3.468 8.230 1.00 0.00 C ATOM 213 O THR A 18 -15.140 -4.222 7.998 1.00 0.00 O ATOM 214 CB THR A 18 -17.978 -4.568 7.056 1.00 0.00 C ATOM 215 OG1 THR A 18 -16.984 -5.437 6.530 1.00 0.00 O ATOM 216 CG2 THR A 18 -18.237 -3.430 6.069 1.00 0.00 C ATOM 0 H THR A 18 -18.792 -2.335 8.043 1.00 0.00 H new ATOM 0 HA THR A 18 -17.513 -4.775 9.147 1.00 0.00 H new ATOM 0 HB THR A 18 -18.902 -5.124 7.214 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.193 -5.417 7.108 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.582 -3.842 5.121 1.00 0.00 H new ATOM 0 HG22 THR A 18 -18.999 -2.764 6.474 1.00 0.00 H new ATOM 0 HG23 THR A 18 -17.315 -2.871 5.908 1.00 0.00 H new ATOM 224 N CYS A 19 -15.873 -2.182 8.355 1.00 0.00 N ATOM 225 CA CYS A 19 -14.499 -1.620 8.213 1.00 0.00 C ATOM 226 C CYS A 19 -13.966 -1.944 6.815 1.00 0.00 C ATOM 227 O CYS A 19 -12.825 -2.309 6.645 1.00 0.00 O ATOM 228 CB CYS A 19 -13.592 -2.251 9.275 1.00 0.00 C ATOM 229 SG CYS A 19 -11.901 -1.622 9.106 1.00 0.00 S ATOM 0 H CYS A 19 -16.606 -1.499 8.548 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.519 -0.539 8.348 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -13.974 -2.026 10.271 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -13.597 -3.336 9.170 1.00 0.00 H new ATOM 234 N LYS A 20 -14.780 -1.818 5.806 1.00 0.00 N ATOM 235 CA LYS A 20 -14.296 -2.133 4.434 1.00 0.00 C ATOM 236 C LYS A 20 -14.973 -1.208 3.420 1.00 0.00 C ATOM 237 O LYS A 20 -15.984 -0.596 3.700 1.00 0.00 O ATOM 238 CB LYS A 20 -14.628 -3.589 4.110 1.00 0.00 C ATOM 239 CG LYS A 20 -13.571 -4.507 4.723 1.00 0.00 C ATOM 240 CD LYS A 20 -13.297 -5.676 3.776 1.00 0.00 C ATOM 241 CE LYS A 20 -12.367 -5.217 2.652 1.00 0.00 C ATOM 242 NZ LYS A 20 -10.955 -5.274 3.122 1.00 0.00 N ATOM 0 H LYS A 20 -15.751 -1.513 5.870 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.218 -1.983 4.382 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.614 -3.843 4.500 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.666 -3.732 3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.652 -3.950 4.905 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.914 -4.880 5.688 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.843 -6.502 4.323 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.233 -6.047 3.359 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.496 -5.853 1.776 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.620 -4.201 2.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.358 -4.692 2.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.898 -4.911 4.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.621 -6.259 3.100 1.00 0.00 H new ATOM 256 N LEU A 21 -14.417 -1.100 2.243 1.00 0.00 N ATOM 257 CA LEU A 21 -15.021 -0.213 1.211 1.00 0.00 C ATOM 258 C LEU A 21 -16.482 -0.593 0.994 1.00 0.00 C ATOM 259 O LEU A 21 -16.819 -1.745 0.810 1.00 0.00 O ATOM 260 CB LEU A 21 -14.250 -0.350 -0.097 1.00 0.00 C ATOM 261 CG LEU A 21 -12.948 0.437 0.018 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.856 -0.290 -0.754 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.141 1.838 -0.564 1.00 0.00 C ATOM 0 H LEU A 21 -13.570 -1.589 1.953 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.970 0.821 1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.040 -1.399 -0.304 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.846 0.026 -0.928 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.663 0.521 1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.923 0.267 -0.676 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.719 -1.288 -0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.144 -0.371 -1.802 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.210 2.398 -0.481 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.425 1.760 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.926 2.356 -0.013 1.00 0.00 H new ATOM 275 N ARG A 22 -17.351 0.374 1.038 1.00 0.00 N ATOM 276 CA ARG A 22 -18.803 0.083 0.862 1.00 0.00 C ATOM 277 C ARG A 22 -19.245 0.302 -0.593 1.00 0.00 C ATOM 278 O ARG A 22 -19.820 -0.582 -1.195 1.00 0.00 O ATOM 279 CB ARG A 22 -19.621 0.993 1.778 1.00 0.00 C ATOM 280 CG ARG A 22 -20.626 0.150 2.563 1.00 0.00 C ATOM 281 CD ARG A 22 -21.658 1.070 3.218 1.00 0.00 C ATOM 282 NE ARG A 22 -22.922 0.316 3.444 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.942 0.502 2.652 1.00 0.00 C ATOM 284 NH1 ARG A 22 -23.749 0.757 1.387 1.00 0.00 N ATOM 285 NH2 ARG A 22 -25.156 0.432 3.126 1.00 0.00 N ATOM 0 H ARG A 22 -17.121 1.356 1.188 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.972 -0.963 1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.962 1.525 2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -20.143 1.747 1.189 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -21.123 -0.557 1.898 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.110 -0.436 3.324 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.274 1.449 4.165 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -21.846 1.934 2.581 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.990 -0.345 4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.800 0.811 1.017 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -24.547 0.902 0.768 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -25.307 0.232 4.115 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -25.954 0.577 2.508 1.00 0.00 H new ATOM 299 N PRO A 23 -18.990 1.479 -1.114 1.00 0.00 N ATOM 300 CA PRO A 23 -19.387 1.833 -2.489 1.00 0.00 C ATOM 301 C PRO A 23 -18.431 1.211 -3.514 1.00 0.00 C ATOM 302 O PRO A 23 -17.775 0.225 -3.246 1.00 0.00 O ATOM 303 CB PRO A 23 -19.308 3.363 -2.501 1.00 0.00 C ATOM 304 CG PRO A 23 -18.356 3.764 -1.351 1.00 0.00 C ATOM 305 CD PRO A 23 -18.283 2.559 -0.394 1.00 0.00 C ATOM 0 HA PRO A 23 -20.377 1.463 -2.758 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -18.933 3.724 -3.459 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -20.295 3.803 -2.359 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -17.367 4.012 -1.736 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -18.727 4.648 -0.832 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -17.251 2.284 -0.178 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -18.760 2.780 0.561 1.00 0.00 H new ATOM 313 N GLY A 24 -18.360 1.773 -4.692 1.00 0.00 N ATOM 314 CA GLY A 24 -17.460 1.208 -5.739 1.00 0.00 C ATOM 315 C GLY A 24 -16.038 1.751 -5.566 1.00 0.00 C ATOM 316 O GLY A 24 -15.265 1.794 -6.502 1.00 0.00 O ATOM 0 H GLY A 24 -18.887 2.600 -4.974 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.452 0.120 -5.673 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.837 1.464 -6.729 1.00 0.00 H new ATOM 320 N ALA A 25 -15.682 2.161 -4.379 1.00 0.00 N ATOM 321 CA ALA A 25 -14.309 2.691 -4.159 1.00 0.00 C ATOM 322 C ALA A 25 -13.323 1.524 -4.080 1.00 0.00 C ATOM 323 O ALA A 25 -13.508 0.595 -3.318 1.00 0.00 O ATOM 324 CB ALA A 25 -14.273 3.480 -2.849 1.00 0.00 C ATOM 0 H ALA A 25 -16.282 2.151 -3.554 1.00 0.00 H new ATOM 0 HA ALA A 25 -14.032 3.346 -4.985 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -13.268 3.869 -2.686 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.979 4.309 -2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -14.547 2.825 -2.022 1.00 0.00 H new ATOM 330 N GLN A 26 -12.282 1.558 -4.864 1.00 0.00 N ATOM 331 CA GLN A 26 -11.293 0.446 -4.837 1.00 0.00 C ATOM 332 C GLN A 26 -10.398 0.576 -3.604 1.00 0.00 C ATOM 333 O GLN A 26 -9.655 -0.324 -3.271 1.00 0.00 O ATOM 334 CB GLN A 26 -10.426 0.516 -6.093 1.00 0.00 C ATOM 335 CG GLN A 26 -11.305 0.818 -7.307 1.00 0.00 C ATOM 336 CD GLN A 26 -10.923 -0.112 -8.459 1.00 0.00 C ATOM 337 OE1 GLN A 26 -9.771 -0.185 -8.840 1.00 0.00 O ATOM 338 NE2 GLN A 26 -11.846 -0.834 -9.033 1.00 0.00 N ATOM 0 H GLN A 26 -12.074 2.308 -5.523 1.00 0.00 H new ATOM 0 HA GLN A 26 -11.823 -0.506 -4.800 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.666 1.289 -5.980 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.901 -0.428 -6.238 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.356 0.684 -7.051 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.181 1.858 -7.609 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.813 -0.773 -8.714 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.601 -1.459 -9.801 1.00 0.00 H new ATOM 347 N CYS A 27 -10.451 1.690 -2.930 1.00 0.00 N ATOM 348 CA CYS A 27 -9.587 1.865 -1.730 1.00 0.00 C ATOM 349 C CYS A 27 -10.100 3.029 -0.882 1.00 0.00 C ATOM 350 O CYS A 27 -10.723 3.946 -1.379 1.00 0.00 O ATOM 351 CB CYS A 27 -8.161 2.160 -2.188 1.00 0.00 C ATOM 352 SG CYS A 27 -8.186 3.553 -3.339 1.00 0.00 S ATOM 0 H CYS A 27 -11.051 2.483 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.607 0.955 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.531 2.393 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.731 1.282 -2.670 1.00 0.00 H new ATOM 357 N GLY A 28 -9.832 3.003 0.394 1.00 0.00 N ATOM 358 CA GLY A 28 -10.291 4.110 1.275 1.00 0.00 C ATOM 359 C GLY A 28 -9.101 5.009 1.600 1.00 0.00 C ATOM 360 O GLY A 28 -9.226 6.212 1.701 1.00 0.00 O ATOM 0 H GLY A 28 -9.314 2.261 0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.074 4.685 0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.721 3.708 2.192 1.00 0.00 H new ATOM 364 N GLU A 29 -7.944 4.429 1.765 1.00 0.00 N ATOM 365 CA GLU A 29 -6.746 5.249 2.082 1.00 0.00 C ATOM 366 C GLU A 29 -5.480 4.399 1.919 1.00 0.00 C ATOM 367 O GLU A 29 -5.527 3.185 1.955 1.00 0.00 O ATOM 368 CB GLU A 29 -6.850 5.750 3.521 1.00 0.00 C ATOM 369 CG GLU A 29 -6.657 4.583 4.490 1.00 0.00 C ATOM 370 CD GLU A 29 -5.207 4.553 4.975 1.00 0.00 C ATOM 371 OE1 GLU A 29 -4.835 5.443 5.723 1.00 0.00 O ATOM 372 OE2 GLU A 29 -4.493 3.642 4.591 1.00 0.00 O ATOM 0 H GLU A 29 -7.779 3.425 1.694 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.693 6.099 1.402 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.096 6.516 3.705 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.823 6.214 3.685 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.333 4.686 5.339 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.906 3.643 3.997 1.00 0.00 H new ATOM 379 N GLY A 30 -4.350 5.029 1.739 1.00 0.00 N ATOM 380 CA GLY A 30 -3.080 4.261 1.574 1.00 0.00 C ATOM 381 C GLY A 30 -2.066 5.110 0.805 1.00 0.00 C ATOM 382 O GLY A 30 -2.335 6.238 0.443 1.00 0.00 O ATOM 0 H GLY A 30 -4.251 6.043 1.699 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.677 3.990 2.550 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.272 3.331 1.039 1.00 0.00 H new ATOM 386 N LEU A 31 -0.903 4.576 0.549 1.00 0.00 N ATOM 387 CA LEU A 31 0.119 5.364 -0.201 1.00 0.00 C ATOM 388 C LEU A 31 -0.077 5.169 -1.706 1.00 0.00 C ATOM 389 O LEU A 31 0.577 5.799 -2.512 1.00 0.00 O ATOM 390 CB LEU A 31 1.553 4.955 0.196 1.00 0.00 C ATOM 391 CG LEU A 31 1.724 3.436 0.294 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.266 2.957 1.672 1.00 0.00 C ATOM 393 CD2 LEU A 31 0.925 2.736 -0.814 1.00 0.00 C ATOM 0 H LEU A 31 -0.617 3.636 0.824 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.014 6.415 0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.256 5.350 -0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.804 5.408 1.155 1.00 0.00 H new ATOM 0 HG LEU A 31 2.777 3.185 0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.388 1.876 1.741 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.866 3.440 2.443 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.216 3.213 1.816 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.056 1.657 -0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.132 2.982 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.282 3.071 -1.788 1.00 0.00 H new ATOM 405 N CYS A 32 -0.973 4.301 -2.092 1.00 0.00 N ATOM 406 CA CYS A 32 -1.206 4.072 -3.546 1.00 0.00 C ATOM 407 C CYS A 32 -2.708 4.087 -3.833 1.00 0.00 C ATOM 408 O CYS A 32 -3.202 3.342 -4.658 1.00 0.00 O ATOM 409 CB CYS A 32 -0.616 2.722 -3.952 1.00 0.00 C ATOM 410 SG CYS A 32 1.160 2.911 -4.249 1.00 0.00 S ATOM 0 H CYS A 32 -1.552 3.742 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.723 4.863 -4.120 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.789 1.986 -3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.109 2.352 -4.851 1.00 0.00 H new ATOM 415 N CYS A 33 -3.435 4.936 -3.162 1.00 0.00 N ATOM 416 CA CYS A 33 -4.903 5.010 -3.398 1.00 0.00 C ATOM 417 C CYS A 33 -5.272 6.439 -3.804 1.00 0.00 C ATOM 418 O CYS A 33 -5.119 7.371 -3.039 1.00 0.00 O ATOM 419 CB CYS A 33 -5.650 4.624 -2.116 1.00 0.00 C ATOM 420 SG CYS A 33 -7.397 5.071 -2.271 1.00 0.00 S ATOM 0 H CYS A 33 -3.075 5.582 -2.460 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.184 4.320 -4.194 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.553 3.553 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.209 5.133 -1.259 1.00 0.00 H new ATOM 425 N GLU A 34 -5.756 6.619 -5.001 1.00 0.00 N ATOM 426 CA GLU A 34 -6.133 7.987 -5.454 1.00 0.00 C ATOM 427 C GLU A 34 -7.623 8.017 -5.798 1.00 0.00 C ATOM 428 O GLU A 34 -8.099 7.242 -6.604 1.00 0.00 O ATOM 429 CB GLU A 34 -5.316 8.356 -6.695 1.00 0.00 C ATOM 430 CG GLU A 34 -3.863 8.609 -6.292 1.00 0.00 C ATOM 431 CD GLU A 34 -3.474 10.043 -6.656 1.00 0.00 C ATOM 432 OE1 GLU A 34 -4.329 10.909 -6.574 1.00 0.00 O ATOM 433 OE2 GLU A 34 -2.325 10.251 -7.012 1.00 0.00 O ATOM 0 H GLU A 34 -5.907 5.878 -5.685 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.929 8.703 -4.658 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.366 7.552 -7.429 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.734 9.245 -7.167 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.738 8.448 -5.221 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.206 7.903 -6.799 1.00 0.00 H new ATOM 440 N GLN A 35 -8.363 8.905 -5.194 1.00 0.00 N ATOM 441 CA GLN A 35 -9.822 8.981 -5.491 1.00 0.00 C ATOM 442 C GLN A 35 -10.493 7.668 -5.081 1.00 0.00 C ATOM 443 O GLN A 35 -11.461 7.242 -5.681 1.00 0.00 O ATOM 444 CB GLN A 35 -10.023 9.209 -6.990 1.00 0.00 C ATOM 445 CG GLN A 35 -10.469 10.652 -7.233 1.00 0.00 C ATOM 446 CD GLN A 35 -9.254 11.579 -7.177 1.00 0.00 C ATOM 447 OE1 GLN A 35 -8.843 11.996 -6.112 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.658 11.923 -8.286 1.00 0.00 N ATOM 0 H GLN A 35 -8.022 9.580 -4.509 1.00 0.00 H new ATOM 0 HA GLN A 35 -10.266 9.806 -4.934 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.095 9.009 -7.526 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.771 8.516 -7.377 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.958 10.734 -8.204 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.201 10.949 -6.482 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.003 11.573 -9.180 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -7.847 12.542 -8.259 1.00 0.00 H new ATOM 457 N CYS A 36 -9.987 7.023 -4.067 1.00 0.00 N ATOM 458 CA CYS A 36 -10.597 5.738 -3.625 1.00 0.00 C ATOM 459 C CYS A 36 -10.533 4.730 -4.774 1.00 0.00 C ATOM 460 O CYS A 36 -11.411 3.907 -4.944 1.00 0.00 O ATOM 461 CB CYS A 36 -12.055 5.974 -3.225 1.00 0.00 C ATOM 462 SG CYS A 36 -12.129 6.538 -1.509 1.00 0.00 S ATOM 0 H CYS A 36 -9.179 7.330 -3.526 1.00 0.00 H new ATOM 0 HA CYS A 36 -10.050 5.347 -2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.507 6.717 -3.882 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.628 5.054 -3.341 1.00 0.00 H new ATOM 467 N LYS A 37 -9.496 4.789 -5.564 1.00 0.00 N ATOM 468 CA LYS A 37 -9.363 3.841 -6.704 1.00 0.00 C ATOM 469 C LYS A 37 -7.991 3.166 -6.630 1.00 0.00 C ATOM 470 O LYS A 37 -7.056 3.706 -6.074 1.00 0.00 O ATOM 471 CB LYS A 37 -9.485 4.609 -8.022 1.00 0.00 C ATOM 472 CG LYS A 37 -10.946 4.613 -8.477 1.00 0.00 C ATOM 473 CD LYS A 37 -11.223 5.875 -9.298 1.00 0.00 C ATOM 474 CE LYS A 37 -11.910 5.492 -10.610 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.153 6.072 -11.755 1.00 0.00 N ATOM 0 H LYS A 37 -8.731 5.457 -5.467 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.149 3.087 -6.653 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.130 5.632 -7.893 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.857 4.147 -8.784 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.154 3.725 -9.074 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.607 4.577 -7.611 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.855 6.559 -8.731 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.290 6.399 -9.504 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.958 4.407 -10.704 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.937 5.859 -10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.620 5.812 -12.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.129 7.108 -11.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.181 5.702 -11.752 1.00 0.00 H new ATOM 489 N PHE A 38 -7.858 1.991 -7.182 1.00 0.00 N ATOM 490 CA PHE A 38 -6.539 1.300 -7.132 1.00 0.00 C ATOM 491 C PHE A 38 -5.594 1.940 -8.146 1.00 0.00 C ATOM 492 O PHE A 38 -5.875 1.979 -9.327 1.00 0.00 O ATOM 493 CB PHE A 38 -6.712 -0.181 -7.478 1.00 0.00 C ATOM 494 CG PHE A 38 -7.154 -0.951 -6.255 1.00 0.00 C ATOM 495 CD1 PHE A 38 -6.564 -0.694 -5.010 1.00 0.00 C ATOM 496 CD2 PHE A 38 -8.153 -1.926 -6.366 1.00 0.00 C ATOM 497 CE1 PHE A 38 -6.974 -1.411 -3.879 1.00 0.00 C ATOM 498 CE2 PHE A 38 -8.562 -2.642 -5.235 1.00 0.00 C ATOM 499 CZ PHE A 38 -7.974 -2.385 -3.992 1.00 0.00 C ATOM 0 H PHE A 38 -8.600 1.483 -7.662 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.126 1.392 -6.127 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.448 -0.293 -8.274 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.773 -0.587 -7.853 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.793 0.057 -4.923 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.608 -2.126 -7.325 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.519 -1.213 -2.920 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.332 -3.394 -5.322 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.291 -2.937 -3.120 1.00 0.00 H new ATOM 509 N SER A 39 -4.471 2.432 -7.702 1.00 0.00 N ATOM 510 CA SER A 39 -3.512 3.054 -8.655 1.00 0.00 C ATOM 511 C SER A 39 -3.066 1.990 -9.659 1.00 0.00 C ATOM 512 O SER A 39 -3.838 1.144 -10.062 1.00 0.00 O ATOM 513 CB SER A 39 -2.301 3.585 -7.887 1.00 0.00 C ATOM 514 OG SER A 39 -2.746 4.303 -6.744 1.00 0.00 O ATOM 0 H SER A 39 -4.177 2.430 -6.725 1.00 0.00 H new ATOM 0 HA SER A 39 -3.987 3.883 -9.181 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.658 2.759 -7.584 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.705 4.234 -8.529 1.00 0.00 H new ATOM 0 HG SER A 39 -3.050 3.672 -6.059 1.00 0.00 H new ATOM 520 N ARG A 40 -1.828 2.012 -10.066 1.00 0.00 N ATOM 521 CA ARG A 40 -1.360 0.987 -11.037 1.00 0.00 C ATOM 522 C ARG A 40 -0.052 0.371 -10.534 1.00 0.00 C ATOM 523 O ARG A 40 0.752 1.029 -9.906 1.00 0.00 O ATOM 524 CB ARG A 40 -1.126 1.642 -12.400 1.00 0.00 C ATOM 525 CG ARG A 40 -2.332 2.509 -12.767 1.00 0.00 C ATOM 526 CD ARG A 40 -2.186 3.000 -14.209 1.00 0.00 C ATOM 527 NE ARG A 40 -3.535 3.276 -14.778 1.00 0.00 N ATOM 528 CZ ARG A 40 -3.647 3.773 -15.980 1.00 0.00 C ATOM 529 NH1 ARG A 40 -3.421 3.018 -17.021 1.00 0.00 N ATOM 530 NH2 ARG A 40 -3.984 5.022 -16.141 1.00 0.00 N ATOM 0 H ARG A 40 -1.125 2.690 -9.771 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.115 0.208 -11.136 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.223 2.251 -12.372 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.971 0.877 -13.161 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.253 1.936 -12.658 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.403 3.358 -12.088 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.576 3.903 -14.237 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.673 2.249 -14.810 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.371 3.077 -14.229 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.157 2.041 -16.895 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.508 3.405 -17.961 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.160 5.612 -15.328 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.071 5.410 -17.080 1.00 0.00 H new ATOM 544 N ALA A 41 0.168 -0.888 -10.802 1.00 0.00 N ATOM 545 CA ALA A 41 1.425 -1.536 -10.336 1.00 0.00 C ATOM 546 C ALA A 41 2.617 -0.693 -10.778 1.00 0.00 C ATOM 547 O ALA A 41 2.490 0.205 -11.586 1.00 0.00 O ATOM 548 CB ALA A 41 1.533 -2.938 -10.937 1.00 0.00 C ATOM 0 H ALA A 41 -0.467 -1.493 -11.322 1.00 0.00 H new ATOM 0 HA ALA A 41 1.416 -1.614 -9.249 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.454 -3.411 -10.595 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.679 -3.536 -10.621 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.544 -2.868 -12.025 1.00 0.00 H new ATOM 554 N GLY A 42 3.775 -0.963 -10.244 1.00 0.00 N ATOM 555 CA GLY A 42 4.965 -0.159 -10.630 1.00 0.00 C ATOM 556 C GLY A 42 4.808 1.244 -10.043 1.00 0.00 C ATOM 557 O GLY A 42 5.400 2.196 -10.511 1.00 0.00 O ATOM 0 H GLY A 42 3.948 -1.701 -9.561 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.876 -0.627 -10.257 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.053 -0.109 -11.715 1.00 0.00 H new ATOM 561 N LYS A 43 3.998 1.379 -9.025 1.00 0.00 N ATOM 562 CA LYS A 43 3.785 2.723 -8.414 1.00 0.00 C ATOM 563 C LYS A 43 4.754 2.929 -7.247 1.00 0.00 C ATOM 564 O LYS A 43 4.638 2.302 -6.213 1.00 0.00 O ATOM 565 CB LYS A 43 2.345 2.824 -7.904 1.00 0.00 C ATOM 566 CG LYS A 43 2.201 4.062 -7.015 1.00 0.00 C ATOM 567 CD LYS A 43 2.767 5.284 -7.743 1.00 0.00 C ATOM 568 CE LYS A 43 1.945 5.555 -9.006 1.00 0.00 C ATOM 569 NZ LYS A 43 2.189 6.952 -9.466 1.00 0.00 N ATOM 0 H LYS A 43 3.476 0.617 -8.592 1.00 0.00 H new ATOM 0 HA LYS A 43 3.966 3.491 -9.166 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.654 2.885 -8.745 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.084 1.928 -7.342 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.152 4.226 -6.769 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.729 3.910 -6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.743 6.154 -7.087 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.811 5.112 -8.006 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.219 4.849 -9.790 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.885 5.408 -8.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.631 7.137 -10.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.907 7.618 -8.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.200 7.077 -9.677 1.00 0.00 H new ATOM 583 N ILE A 44 5.704 3.809 -7.404 1.00 0.00 N ATOM 584 CA ILE A 44 6.682 4.062 -6.307 1.00 0.00 C ATOM 585 C ILE A 44 5.938 4.457 -5.027 1.00 0.00 C ATOM 586 O ILE A 44 5.273 5.473 -4.973 1.00 0.00 O ATOM 587 CB ILE A 44 7.622 5.195 -6.717 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.567 5.517 -5.558 1.00 0.00 C ATOM 589 CG2 ILE A 44 6.801 6.438 -7.063 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.301 4.247 -5.127 1.00 0.00 C ATOM 0 H ILE A 44 5.846 4.366 -8.247 1.00 0.00 H new ATOM 0 HA ILE A 44 7.257 3.155 -6.123 1.00 0.00 H new ATOM 0 HB ILE A 44 8.203 4.888 -7.587 1.00 0.00 H new ATOM 0 HG12 ILE A 44 9.285 6.279 -5.862 1.00 0.00 H new ATOM 0 HG13 ILE A 44 8.004 5.926 -4.719 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.471 7.247 -7.356 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.126 6.210 -7.888 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.221 6.745 -6.193 1.00 0.00 H new ATOM 0 HD11 ILE A 44 9.974 4.478 -4.301 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.576 3.499 -4.806 1.00 0.00 H new ATOM 0 HD13 ILE A 44 9.877 3.857 -5.966 1.00 0.00 H new ATOM 602 N CYS A 45 6.049 3.664 -3.998 1.00 0.00 N ATOM 603 CA CYS A 45 5.354 3.992 -2.720 1.00 0.00 C ATOM 604 C CYS A 45 6.390 4.302 -1.636 1.00 0.00 C ATOM 605 O CYS A 45 6.080 4.883 -0.616 1.00 0.00 O ATOM 606 CB CYS A 45 4.504 2.802 -2.287 1.00 0.00 C ATOM 607 SG CYS A 45 5.467 1.280 -2.455 1.00 0.00 S ATOM 0 H CYS A 45 6.592 2.801 -3.986 1.00 0.00 H new ATOM 0 HA CYS A 45 4.715 4.863 -2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.182 2.929 -1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.603 2.744 -2.897 1.00 0.00 H new ATOM 612 N ARG A 46 7.620 3.920 -1.849 1.00 0.00 N ATOM 613 CA ARG A 46 8.674 4.194 -0.834 1.00 0.00 C ATOM 614 C ARG A 46 10.020 4.361 -1.541 1.00 0.00 C ATOM 615 O ARG A 46 10.568 3.422 -2.084 1.00 0.00 O ATOM 616 CB ARG A 46 8.754 3.024 0.149 1.00 0.00 C ATOM 617 CG ARG A 46 8.862 3.563 1.578 1.00 0.00 C ATOM 618 CD ARG A 46 7.676 3.061 2.402 1.00 0.00 C ATOM 619 NE ARG A 46 7.465 3.964 3.568 1.00 0.00 N ATOM 620 CZ ARG A 46 8.016 3.685 4.718 1.00 0.00 C ATOM 621 NH1 ARG A 46 9.226 3.201 4.762 1.00 0.00 N ATOM 622 NH2 ARG A 46 7.353 3.890 5.823 1.00 0.00 N ATOM 0 H ARG A 46 7.940 3.429 -2.684 1.00 0.00 H new ATOM 0 HA ARG A 46 8.430 5.106 -0.289 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.870 2.393 0.053 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.617 2.400 -0.082 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.798 3.237 2.032 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.876 4.653 1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.778 3.030 1.785 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.862 2.043 2.745 1.00 0.00 H new ATOM 0 HE ARG A 46 6.890 4.800 3.468 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.743 3.040 3.897 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.656 2.983 5.661 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.406 4.268 5.787 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.782 3.673 6.723 1.00 0.00 H new ATOM 636 N ILE A 47 10.554 5.551 -1.546 1.00 0.00 N ATOM 637 CA ILE A 47 11.861 5.777 -2.225 1.00 0.00 C ATOM 638 C ILE A 47 12.916 6.186 -1.189 1.00 0.00 C ATOM 639 O ILE A 47 13.020 7.343 -0.836 1.00 0.00 O ATOM 640 CB ILE A 47 11.710 6.885 -3.273 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.090 7.255 -3.821 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.065 8.122 -2.640 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.772 6.001 -4.369 1.00 0.00 C ATOM 0 H ILE A 47 10.142 6.376 -1.110 1.00 0.00 H new ATOM 0 HA ILE A 47 12.177 4.857 -2.716 1.00 0.00 H new ATOM 0 HB ILE A 47 11.075 6.527 -4.083 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.992 8.003 -4.608 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.699 7.699 -3.034 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.962 8.904 -3.392 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.081 7.860 -2.251 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.693 8.483 -1.825 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.755 6.263 -4.760 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.883 5.268 -3.570 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.165 5.577 -5.169 1.00 0.00 H new ATOM 655 N PRO A 48 13.674 5.219 -0.737 1.00 0.00 N ATOM 656 CA PRO A 48 14.737 5.446 0.257 1.00 0.00 C ATOM 657 C PRO A 48 15.958 6.080 -0.415 1.00 0.00 C ATOM 658 O PRO A 48 16.531 5.526 -1.332 1.00 0.00 O ATOM 659 CB PRO A 48 15.057 4.040 0.770 1.00 0.00 C ATOM 660 CG PRO A 48 14.586 3.057 -0.328 1.00 0.00 C ATOM 661 CD PRO A 48 13.544 3.813 -1.173 1.00 0.00 C ATOM 0 HA PRO A 48 14.444 6.124 1.058 1.00 0.00 H new ATOM 0 HB2 PRO A 48 16.125 3.929 0.959 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.545 3.844 1.712 1.00 0.00 H new ATOM 0 HG2 PRO A 48 15.425 2.733 -0.945 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.151 2.161 0.114 1.00 0.00 H new ATOM 0 HD2 PRO A 48 13.743 3.707 -2.239 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.538 3.433 -0.997 1.00 0.00 H new ATOM 669 N ARG A 49 16.355 7.239 0.032 1.00 0.00 N ATOM 670 CA ARG A 49 17.534 7.909 -0.585 1.00 0.00 C ATOM 671 C ARG A 49 18.808 7.146 -0.220 1.00 0.00 C ATOM 672 O ARG A 49 18.925 6.589 0.853 1.00 0.00 O ATOM 673 CB ARG A 49 17.632 9.345 -0.065 1.00 0.00 C ATOM 674 CG ARG A 49 16.263 10.020 -0.169 1.00 0.00 C ATOM 675 CD ARG A 49 16.263 11.003 -1.342 1.00 0.00 C ATOM 676 NE ARG A 49 15.304 12.110 -1.064 1.00 0.00 N ATOM 677 CZ ARG A 49 15.117 13.054 -1.947 1.00 0.00 C ATOM 678 NH1 ARG A 49 15.683 12.976 -3.121 1.00 0.00 N ATOM 679 NH2 ARG A 49 14.360 14.076 -1.656 1.00 0.00 N ATOM 0 H ARG A 49 15.915 7.751 0.797 1.00 0.00 H new ATOM 0 HA ARG A 49 17.418 7.920 -1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 49 17.972 9.346 0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 49 18.369 9.903 -0.643 1.00 0.00 H new ATOM 0 HG2 ARG A 49 15.486 9.269 -0.311 1.00 0.00 H new ATOM 0 HG3 ARG A 49 16.034 10.545 0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 49 17.265 11.405 -1.493 1.00 0.00 H new ATOM 0 HD3 ARG A 49 15.984 10.488 -2.261 1.00 0.00 H new ATOM 0 HE ARG A 49 14.792 12.130 -0.182 1.00 0.00 H new ATOM 0 HH11 ARG A 49 16.273 12.176 -3.351 1.00 0.00 H new ATOM 0 HH12 ARG A 49 15.535 13.715 -3.809 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.915 14.137 -0.740 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.213 14.814 -2.344 1.00 0.00 H new ATOM 693 N GLY A 50 19.764 7.113 -1.109 1.00 0.00 N ATOM 694 CA GLY A 50 21.029 6.384 -0.816 1.00 0.00 C ATOM 695 C GLY A 50 21.199 5.241 -1.818 1.00 0.00 C ATOM 696 O GLY A 50 20.955 5.396 -2.998 1.00 0.00 O ATOM 0 H GLY A 50 19.723 7.560 -2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.877 7.066 -0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 50 21.009 5.991 0.201 1.00 0.00 H new ATOM 700 N GLU A 51 21.615 4.093 -1.358 1.00 0.00 N ATOM 701 CA GLU A 51 21.799 2.942 -2.286 1.00 0.00 C ATOM 702 C GLU A 51 20.641 1.960 -2.109 1.00 0.00 C ATOM 703 O GLU A 51 20.730 0.806 -2.482 1.00 0.00 O ATOM 704 CB GLU A 51 23.121 2.238 -1.970 1.00 0.00 C ATOM 705 CG GLU A 51 23.819 1.853 -3.276 1.00 0.00 C ATOM 706 CD GLU A 51 25.282 2.296 -3.223 1.00 0.00 C ATOM 707 OE1 GLU A 51 25.753 2.586 -2.136 1.00 0.00 O ATOM 708 OE2 GLU A 51 25.906 2.336 -4.270 1.00 0.00 O ATOM 0 H GLU A 51 21.835 3.903 -0.380 1.00 0.00 H new ATOM 0 HA GLU A 51 21.818 3.301 -3.315 1.00 0.00 H new ATOM 0 HB2 GLU A 51 23.763 2.894 -1.382 1.00 0.00 H new ATOM 0 HB3 GLU A 51 22.937 1.348 -1.368 1.00 0.00 H new ATOM 0 HG2 GLU A 51 23.760 0.775 -3.428 1.00 0.00 H new ATOM 0 HG3 GLU A 51 23.316 2.323 -4.121 1.00 0.00 H new ATOM 715 N MET A 52 19.554 2.405 -1.542 1.00 0.00 N ATOM 716 CA MET A 52 18.391 1.496 -1.341 1.00 0.00 C ATOM 717 C MET A 52 17.552 1.444 -2.622 1.00 0.00 C ATOM 718 O MET A 52 17.533 2.389 -3.385 1.00 0.00 O ATOM 719 CB MET A 52 17.529 2.017 -0.189 1.00 0.00 C ATOM 720 CG MET A 52 18.288 1.857 1.129 1.00 0.00 C ATOM 721 SD MET A 52 17.525 0.541 2.108 1.00 0.00 S ATOM 722 CE MET A 52 18.901 -0.631 2.023 1.00 0.00 C ATOM 0 H MET A 52 19.421 3.360 -1.209 1.00 0.00 H new ATOM 0 HA MET A 52 18.751 0.495 -1.103 1.00 0.00 H new ATOM 0 HB2 MET A 52 17.280 3.065 -0.352 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.588 1.468 -0.148 1.00 0.00 H new ATOM 0 HG2 MET A 52 19.333 1.619 0.932 1.00 0.00 H new ATOM 0 HG3 MET A 52 18.273 2.794 1.686 1.00 0.00 H new ATOM 0 HE1 MET A 52 18.642 -1.536 2.572 1.00 0.00 H new ATOM 0 HE2 MET A 52 19.100 -0.883 0.981 1.00 0.00 H new ATOM 0 HE3 MET A 52 19.790 -0.181 2.464 1.00 0.00 H new ATOM 732 N PRO A 53 16.877 0.339 -2.815 1.00 0.00 N ATOM 733 CA PRO A 53 16.017 0.128 -3.993 1.00 0.00 C ATOM 734 C PRO A 53 14.695 0.880 -3.830 1.00 0.00 C ATOM 735 O PRO A 53 14.442 1.499 -2.815 1.00 0.00 O ATOM 736 CB PRO A 53 15.790 -1.385 -4.006 1.00 0.00 C ATOM 737 CG PRO A 53 16.039 -1.875 -2.559 1.00 0.00 C ATOM 738 CD PRO A 53 16.908 -0.803 -1.876 1.00 0.00 C ATOM 0 HA PRO A 53 16.460 0.494 -4.919 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.776 -1.623 -4.328 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.469 -1.874 -4.704 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.097 -2.007 -2.027 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.544 -2.841 -2.558 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.508 -0.528 -0.900 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.926 -1.158 -1.714 1.00 0.00 H new ATOM 746 N ASP A 54 13.853 0.835 -4.824 1.00 0.00 N ATOM 747 CA ASP A 54 12.551 1.550 -4.731 1.00 0.00 C ATOM 748 C ASP A 54 11.413 0.533 -4.620 1.00 0.00 C ATOM 749 O ASP A 54 11.487 -0.556 -5.152 1.00 0.00 O ATOM 750 CB ASP A 54 12.351 2.399 -5.986 1.00 0.00 C ATOM 751 CG ASP A 54 13.664 3.098 -6.343 1.00 0.00 C ATOM 752 OD1 ASP A 54 14.309 3.603 -5.439 1.00 0.00 O ATOM 753 OD2 ASP A 54 14.002 3.115 -7.516 1.00 0.00 O ATOM 0 H ASP A 54 14.011 0.333 -5.698 1.00 0.00 H new ATOM 0 HA ASP A 54 12.551 2.191 -3.849 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.024 1.771 -6.815 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.567 3.138 -5.817 1.00 0.00 H new ATOM 758 N ASP A 55 10.359 0.882 -3.934 1.00 0.00 N ATOM 759 CA ASP A 55 9.216 -0.062 -3.793 1.00 0.00 C ATOM 760 C ASP A 55 8.087 0.368 -4.733 1.00 0.00 C ATOM 761 O ASP A 55 7.837 1.541 -4.921 1.00 0.00 O ATOM 762 CB ASP A 55 8.718 -0.046 -2.346 1.00 0.00 C ATOM 763 CG ASP A 55 8.205 -1.437 -1.966 1.00 0.00 C ATOM 764 OD1 ASP A 55 7.123 -1.788 -2.406 1.00 0.00 O ATOM 765 OD2 ASP A 55 8.904 -2.127 -1.242 1.00 0.00 O ATOM 0 H ASP A 55 10.241 1.780 -3.465 1.00 0.00 H new ATOM 0 HA ASP A 55 9.538 -1.071 -4.051 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.525 0.251 -1.676 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.922 0.690 -2.232 1.00 0.00 H new ATOM 770 N ARG A 56 7.409 -0.572 -5.332 1.00 0.00 N ATOM 771 CA ARG A 56 6.304 -0.214 -6.267 1.00 0.00 C ATOM 772 C ARG A 56 5.033 -0.966 -5.884 1.00 0.00 C ATOM 773 O ARG A 56 5.040 -2.166 -5.703 1.00 0.00 O ATOM 774 CB ARG A 56 6.700 -0.593 -7.693 1.00 0.00 C ATOM 775 CG ARG A 56 8.173 -0.258 -7.922 1.00 0.00 C ATOM 776 CD ARG A 56 8.295 0.725 -9.086 1.00 0.00 C ATOM 777 NE ARG A 56 9.710 0.781 -9.544 1.00 0.00 N ATOM 778 CZ ARG A 56 9.978 0.917 -10.815 1.00 0.00 C ATOM 779 NH1 ARG A 56 9.265 1.724 -11.549 1.00 0.00 N ATOM 780 NH2 ARG A 56 10.959 0.243 -11.349 1.00 0.00 N ATOM 0 H ARG A 56 7.572 -1.572 -5.215 1.00 0.00 H new ATOM 0 HA ARG A 56 6.121 0.859 -6.206 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.529 -1.657 -7.858 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.079 -0.055 -8.409 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.603 0.175 -7.019 1.00 0.00 H new ATOM 0 HG3 ARG A 56 8.735 -1.167 -8.139 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.648 0.415 -9.907 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.963 1.716 -8.775 1.00 0.00 H new ATOM 0 HE ARG A 56 10.469 0.713 -8.866 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.497 2.250 -11.131 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.475 1.830 -12.542 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.516 -0.389 -10.774 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.169 0.348 -12.342 1.00 0.00 H new ATOM 794 N CYS A 57 3.935 -0.269 -5.776 1.00 0.00 N ATOM 795 CA CYS A 57 2.661 -0.954 -5.423 1.00 0.00 C ATOM 796 C CYS A 57 2.274 -1.875 -6.575 1.00 0.00 C ATOM 797 O CYS A 57 2.734 -1.708 -7.688 1.00 0.00 O ATOM 798 CB CYS A 57 1.553 0.079 -5.214 1.00 0.00 C ATOM 799 SG CYS A 57 1.941 1.109 -3.780 1.00 0.00 S ATOM 0 H CYS A 57 3.865 0.739 -5.916 1.00 0.00 H new ATOM 0 HA CYS A 57 2.793 -1.525 -4.504 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.450 0.701 -6.103 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.598 -0.424 -5.065 1.00 0.00 H new ATOM 804 N THR A 58 1.434 -2.840 -6.317 1.00 0.00 N ATOM 805 CA THR A 58 1.013 -3.774 -7.398 1.00 0.00 C ATOM 806 C THR A 58 -0.119 -3.140 -8.211 1.00 0.00 C ATOM 807 O THR A 58 -0.652 -3.742 -9.122 1.00 0.00 O ATOM 808 CB THR A 58 0.521 -5.083 -6.776 1.00 0.00 C ATOM 809 OG1 THR A 58 -0.641 -4.829 -5.999 1.00 0.00 O ATOM 810 CG2 THR A 58 1.617 -5.669 -5.884 1.00 0.00 C ATOM 0 H THR A 58 1.021 -3.022 -5.402 1.00 0.00 H new ATOM 0 HA THR A 58 1.861 -3.976 -8.053 1.00 0.00 H new ATOM 0 HB THR A 58 0.281 -5.794 -7.566 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.354 -4.490 -6.579 1.00 0.00 H new ATOM 0 HG21 THR A 58 1.266 -6.601 -5.441 1.00 0.00 H new ATOM 0 HG22 THR A 58 2.507 -5.864 -6.482 1.00 0.00 H new ATOM 0 HG23 THR A 58 1.860 -4.960 -5.092 1.00 0.00 H new ATOM 818 N GLY A 59 -0.491 -1.931 -7.891 1.00 0.00 N ATOM 819 CA GLY A 59 -1.587 -1.266 -8.650 1.00 0.00 C ATOM 820 C GLY A 59 -2.933 -1.627 -8.023 1.00 0.00 C ATOM 821 O GLY A 59 -3.698 -0.768 -7.634 1.00 0.00 O ATOM 0 H GLY A 59 -0.084 -1.376 -7.138 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.447 -0.185 -8.640 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.564 -1.580 -9.693 1.00 0.00 H new ATOM 825 N GLN A 60 -3.228 -2.894 -7.920 1.00 0.00 N ATOM 826 CA GLN A 60 -4.524 -3.311 -7.316 1.00 0.00 C ATOM 827 C GLN A 60 -4.449 -3.156 -5.796 1.00 0.00 C ATOM 828 O GLN A 60 -5.430 -3.321 -5.096 1.00 0.00 O ATOM 829 CB GLN A 60 -4.801 -4.775 -7.667 1.00 0.00 C ATOM 830 CG GLN A 60 -5.572 -4.846 -8.986 1.00 0.00 C ATOM 831 CD GLN A 60 -7.074 -4.877 -8.698 1.00 0.00 C ATOM 832 OE1 GLN A 60 -7.535 -5.667 -7.899 1.00 0.00 O ATOM 833 NE2 GLN A 60 -7.863 -4.044 -9.321 1.00 0.00 N ATOM 0 H GLN A 60 -2.627 -3.658 -8.228 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.327 -2.686 -7.706 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.863 -5.324 -7.752 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -5.376 -5.248 -6.871 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -5.328 -3.985 -9.609 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -5.279 -5.736 -9.543 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -7.476 -3.380 -9.992 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -8.866 -4.057 -9.137 1.00 0.00 H new ATOM 842 N SER A 61 -3.293 -2.844 -5.278 1.00 0.00 N ATOM 843 CA SER A 61 -3.159 -2.684 -3.803 1.00 0.00 C ATOM 844 C SER A 61 -3.204 -1.198 -3.441 1.00 0.00 C ATOM 845 O SER A 61 -2.719 -0.355 -4.170 1.00 0.00 O ATOM 846 CB SER A 61 -1.825 -3.278 -3.350 1.00 0.00 C ATOM 847 OG SER A 61 -1.870 -4.691 -3.490 1.00 0.00 O ATOM 0 H SER A 61 -2.437 -2.693 -5.811 1.00 0.00 H new ATOM 0 HA SER A 61 -3.979 -3.201 -3.305 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.010 -2.868 -3.946 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.628 -3.010 -2.312 1.00 0.00 H new ATOM 0 HG SER A 61 -1.469 -4.948 -4.347 1.00 0.00 H new ATOM 853 N ALA A 62 -3.780 -0.870 -2.316 1.00 0.00 N ATOM 854 CA ALA A 62 -3.854 0.559 -1.902 1.00 0.00 C ATOM 855 C ALA A 62 -2.627 0.903 -1.058 1.00 0.00 C ATOM 856 O ALA A 62 -1.952 1.885 -1.298 1.00 0.00 O ATOM 857 CB ALA A 62 -5.120 0.787 -1.073 1.00 0.00 C ATOM 0 H ALA A 62 -4.203 -1.532 -1.665 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.881 1.194 -2.787 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.173 1.833 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.996 0.537 -1.671 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -5.093 0.154 -0.186 1.00 0.00 H new ATOM 863 N ASP A 63 -2.329 0.102 -0.071 1.00 0.00 N ATOM 864 CA ASP A 63 -1.144 0.391 0.780 1.00 0.00 C ATOM 865 C ASP A 63 0.119 -0.115 0.080 1.00 0.00 C ATOM 866 O ASP A 63 0.053 -0.738 -0.961 1.00 0.00 O ATOM 867 CB ASP A 63 -1.294 -0.307 2.133 1.00 0.00 C ATOM 868 CG ASP A 63 -2.724 -0.128 2.645 1.00 0.00 C ATOM 869 OD1 ASP A 63 -3.575 -0.910 2.252 1.00 0.00 O ATOM 870 OD2 ASP A 63 -2.945 0.787 3.420 1.00 0.00 O ATOM 0 H ASP A 63 -2.853 -0.736 0.181 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.068 1.467 0.939 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.062 -1.367 2.035 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.585 0.109 2.849 1.00 0.00 H new ATOM 875 N CYS A 64 1.269 0.154 0.634 1.00 0.00 N ATOM 876 CA CYS A 64 2.529 -0.307 -0.014 1.00 0.00 C ATOM 877 C CYS A 64 3.208 -1.359 0.859 1.00 0.00 C ATOM 878 O CYS A 64 3.639 -1.072 1.959 1.00 0.00 O ATOM 879 CB CYS A 64 3.467 0.881 -0.224 1.00 0.00 C ATOM 880 SG CYS A 64 5.098 0.283 -0.738 1.00 0.00 S ATOM 0 H CYS A 64 1.391 0.671 1.505 1.00 0.00 H new ATOM 0 HA CYS A 64 2.292 -0.749 -0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.059 1.550 -0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.553 1.457 0.698 1.00 0.00 H new ATOM 885 N PRO A 65 3.277 -2.555 0.334 1.00 0.00 N ATOM 886 CA PRO A 65 3.893 -3.689 1.028 1.00 0.00 C ATOM 887 C PRO A 65 5.419 -3.649 0.886 1.00 0.00 C ATOM 888 O PRO A 65 5.999 -2.625 0.581 1.00 0.00 O ATOM 889 CB PRO A 65 3.312 -4.899 0.299 1.00 0.00 C ATOM 890 CG PRO A 65 2.851 -4.412 -1.091 1.00 0.00 C ATOM 891 CD PRO A 65 2.742 -2.887 -1.004 1.00 0.00 C ATOM 0 HA PRO A 65 3.693 -3.697 2.100 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.059 -5.686 0.203 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.475 -5.320 0.857 1.00 0.00 H new ATOM 0 HG2 PRO A 65 3.564 -4.707 -1.861 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.892 -4.855 -1.359 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.317 -2.402 -1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.709 -2.556 -1.112 1.00 0.00 H new ATOM 899 N ARG A 66 6.071 -4.759 1.107 1.00 0.00 N ATOM 900 CA ARG A 66 7.557 -4.794 0.987 1.00 0.00 C ATOM 901 C ARG A 66 7.981 -6.120 0.351 1.00 0.00 C ATOM 902 O ARG A 66 7.228 -7.074 0.324 1.00 0.00 O ATOM 903 CB ARG A 66 8.182 -4.671 2.378 1.00 0.00 C ATOM 904 CG ARG A 66 9.522 -3.939 2.275 1.00 0.00 C ATOM 905 CD ARG A 66 9.340 -2.476 2.682 1.00 0.00 C ATOM 906 NE ARG A 66 8.554 -1.763 1.635 1.00 0.00 N ATOM 907 CZ ARG A 66 7.619 -0.922 1.982 1.00 0.00 C ATOM 908 NH1 ARG A 66 6.784 -1.233 2.936 1.00 0.00 N ATOM 909 NH2 ARG A 66 7.516 0.228 1.374 1.00 0.00 N ATOM 0 H ARG A 66 5.637 -5.645 1.366 1.00 0.00 H new ATOM 0 HA ARG A 66 7.895 -3.966 0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.510 -4.129 3.043 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.329 -5.661 2.811 1.00 0.00 H new ATOM 0 HG2 ARG A 66 10.260 -4.417 2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.903 -3.999 1.256 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.827 -2.416 3.642 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.312 -1.999 2.810 1.00 0.00 H new ATOM 0 HE ARG A 66 8.747 -1.933 0.648 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.863 -2.133 3.410 1.00 0.00 H new ATOM 0 HH12 ARG A 66 6.053 -0.576 3.208 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.167 0.470 0.627 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.785 0.885 1.646 1.00 0.00 H new ATOM 923 N TYR A 67 9.178 -6.190 -0.166 1.00 0.00 N ATOM 924 CA TYR A 67 9.639 -7.457 -0.801 1.00 0.00 C ATOM 925 C TYR A 67 10.181 -8.404 0.272 1.00 0.00 C ATOM 926 O TYR A 67 10.497 -9.546 0.003 1.00 0.00 O ATOM 927 CB TYR A 67 10.743 -7.149 -1.815 1.00 0.00 C ATOM 928 CG TYR A 67 11.788 -6.269 -1.174 1.00 0.00 C ATOM 929 CD1 TYR A 67 12.711 -6.818 -0.275 1.00 0.00 C ATOM 930 CD2 TYR A 67 11.836 -4.905 -1.479 1.00 0.00 C ATOM 931 CE1 TYR A 67 13.681 -6.002 0.317 1.00 0.00 C ATOM 932 CE2 TYR A 67 12.807 -4.088 -0.887 1.00 0.00 C ATOM 933 CZ TYR A 67 13.729 -4.636 0.011 1.00 0.00 C ATOM 934 OH TYR A 67 14.686 -3.831 0.595 1.00 0.00 O ATOM 0 H TYR A 67 9.855 -5.427 -0.176 1.00 0.00 H new ATOM 0 HA TYR A 67 8.800 -7.931 -1.310 1.00 0.00 H new ATOM 0 HB2 TYR A 67 11.198 -8.076 -2.165 1.00 0.00 H new ATOM 0 HB3 TYR A 67 10.320 -6.652 -2.688 1.00 0.00 H new ATOM 0 HD1 TYR A 67 12.674 -7.871 -0.039 1.00 0.00 H new ATOM 0 HD2 TYR A 67 11.124 -4.482 -2.172 1.00 0.00 H new ATOM 0 HE1 TYR A 67 14.393 -6.425 1.010 1.00 0.00 H new ATOM 0 HE2 TYR A 67 12.844 -3.035 -1.124 1.00 0.00 H new ATOM 0 HH TYR A 67 14.580 -2.911 0.274 1.00 0.00 H new ATOM 944 N HIS A 68 10.290 -7.941 1.487 1.00 0.00 N ATOM 945 CA HIS A 68 10.811 -8.819 2.573 1.00 0.00 C ATOM 946 C HIS A 68 9.727 -9.819 2.983 1.00 0.00 C ATOM 947 O HIS A 68 9.692 -10.894 2.407 1.00 0.00 O ATOM 948 CB HIS A 68 11.199 -7.965 3.781 1.00 0.00 C ATOM 949 CG HIS A 68 12.644 -8.203 4.119 1.00 0.00 C ATOM 950 ND1 HIS A 68 13.131 -8.088 5.412 1.00 0.00 N ATOM 951 CD2 HIS A 68 13.722 -8.551 3.343 1.00 0.00 C ATOM 952 CE1 HIS A 68 14.449 -8.362 5.376 1.00 0.00 C ATOM 953 NE2 HIS A 68 14.860 -8.651 4.138 1.00 0.00 N ATOM 954 OXT HIS A 68 8.951 -9.493 3.865 1.00 0.00 O ATOM 0 H HIS A 68 10.041 -6.994 1.775 1.00 0.00 H new ATOM 0 HA HIS A 68 11.688 -9.358 2.214 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.035 -6.910 3.562 1.00 0.00 H new ATOM 0 HB3 HIS A 68 10.569 -8.215 4.634 1.00 0.00 H new ATOM 0 HD2 HIS A 68 13.691 -8.721 2.277 1.00 0.00 H new ATOM 0 HE1 HIS A 68 15.095 -8.350 6.242 1.00 0.00 H new ATOM 0 HE2 HIS A 68 15.805 -8.893 3.840 1.00 0.00 H new TER 962 HIS A 68