USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 426 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 180:sc= 0.478 USER MOD Set 1.2: A 61 SER OG : rot 78:sc= 0.521 USER MOD Single : A 7 SER OG : rot -82:sc= 0.553 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.68! C(o=-3.7!,f=-5.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0318 USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= -0.488 (180deg=-0.898) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.312 K(o=-0.31,f=-3.1!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -169:sc= -2.21 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -12.597 -8.950 6.191 1.00 0.00 N ATOM 33 CA GLU A 3 -13.710 -8.259 6.902 1.00 0.00 C ATOM 34 C GLU A 3 -13.471 -6.750 6.877 1.00 0.00 C ATOM 35 O GLU A 3 -14.377 -5.963 7.070 1.00 0.00 O ATOM 36 CB GLU A 3 -13.766 -8.741 8.353 1.00 0.00 C ATOM 37 CG GLU A 3 -14.041 -10.244 8.381 1.00 0.00 C ATOM 38 CD GLU A 3 -14.275 -10.695 9.824 1.00 0.00 C ATOM 39 OE1 GLU A 3 -13.311 -10.750 10.569 1.00 0.00 O ATOM 40 OE2 GLU A 3 -15.414 -10.975 10.159 1.00 0.00 O ATOM 0 HA GLU A 3 -14.654 -8.487 6.406 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.824 -8.524 8.856 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.547 -8.208 8.895 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.914 -10.476 7.771 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.199 -10.786 7.952 1.00 0.00 H new ATOM 47 N CYS A 4 -12.259 -6.340 6.638 1.00 0.00 N ATOM 48 CA CYS A 4 -11.963 -4.881 6.599 1.00 0.00 C ATOM 49 C CYS A 4 -11.159 -4.557 5.340 1.00 0.00 C ATOM 50 O CYS A 4 -10.166 -5.192 5.044 1.00 0.00 O ATOM 51 CB CYS A 4 -11.156 -4.490 7.838 1.00 0.00 C ATOM 52 SG CYS A 4 -10.648 -2.757 7.702 1.00 0.00 S ATOM 0 H CYS A 4 -11.460 -6.951 6.468 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.898 -4.321 6.585 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.755 -4.635 8.737 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.280 -5.131 7.932 1.00 0.00 H new ATOM 57 N ASP A 5 -11.580 -3.572 4.594 1.00 0.00 N ATOM 58 CA ASP A 5 -10.841 -3.209 3.352 1.00 0.00 C ATOM 59 C ASP A 5 -10.047 -1.921 3.584 1.00 0.00 C ATOM 60 O ASP A 5 -9.059 -1.664 2.927 1.00 0.00 O ATOM 61 CB ASP A 5 -11.838 -2.993 2.212 1.00 0.00 C ATOM 62 CG ASP A 5 -11.430 -3.845 1.008 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.382 -3.576 0.445 1.00 0.00 O ATOM 64 OD2 ASP A 5 -12.172 -4.752 0.670 1.00 0.00 O ATOM 0 H ASP A 5 -12.404 -3.003 4.791 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.155 -4.015 3.090 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.843 -3.262 2.538 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.865 -1.940 1.933 1.00 0.00 H new ATOM 69 N CYS A 6 -10.472 -1.108 4.513 1.00 0.00 N ATOM 70 CA CYS A 6 -9.738 0.161 4.783 1.00 0.00 C ATOM 71 C CYS A 6 -9.090 0.094 6.166 1.00 0.00 C ATOM 72 O CYS A 6 -9.726 -0.238 7.145 1.00 0.00 O ATOM 73 CB CYS A 6 -10.718 1.335 4.735 1.00 0.00 C ATOM 74 SG CYS A 6 -11.840 1.239 6.153 1.00 0.00 S ATOM 0 H CYS A 6 -11.294 -1.267 5.095 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.964 0.300 4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.173 2.279 4.751 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.286 1.311 3.805 1.00 0.00 H new ATOM 79 N SER A 7 -7.827 0.406 6.254 1.00 0.00 N ATOM 80 CA SER A 7 -7.139 0.360 7.575 1.00 0.00 C ATOM 81 C SER A 7 -7.584 1.552 8.424 1.00 0.00 C ATOM 82 O SER A 7 -7.351 1.599 9.615 1.00 0.00 O ATOM 83 CB SER A 7 -5.626 0.421 7.363 1.00 0.00 C ATOM 84 OG SER A 7 -5.306 1.569 6.588 1.00 0.00 O ATOM 0 H SER A 7 -7.241 0.691 5.469 1.00 0.00 H new ATOM 0 HA SER A 7 -7.397 -0.567 8.087 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.114 0.463 8.324 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.281 -0.481 6.857 1.00 0.00 H new ATOM 0 HG SER A 7 -5.438 1.369 5.638 1.00 0.00 H new ATOM 90 N SER A 8 -8.223 2.517 7.822 1.00 0.00 N ATOM 91 CA SER A 8 -8.681 3.705 8.597 1.00 0.00 C ATOM 92 C SER A 8 -10.154 3.526 8.990 1.00 0.00 C ATOM 93 O SER A 8 -11.003 3.384 8.132 1.00 0.00 O ATOM 94 CB SER A 8 -8.536 4.958 7.733 1.00 0.00 C ATOM 95 OG SER A 8 -7.198 5.433 7.815 1.00 0.00 O ATOM 0 H SER A 8 -8.448 2.534 6.827 1.00 0.00 H new ATOM 0 HA SER A 8 -8.075 3.807 9.498 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.791 4.731 6.698 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.229 5.729 8.070 1.00 0.00 H new ATOM 0 HG SER A 8 -7.101 6.235 7.261 1.00 0.00 H new ATOM 101 N PRO A 9 -10.419 3.543 10.275 1.00 0.00 N ATOM 102 CA PRO A 9 -11.787 3.390 10.801 1.00 0.00 C ATOM 103 C PRO A 9 -12.559 4.704 10.646 1.00 0.00 C ATOM 104 O PRO A 9 -13.774 4.723 10.608 1.00 0.00 O ATOM 105 CB PRO A 9 -11.569 3.048 12.278 1.00 0.00 C ATOM 106 CG PRO A 9 -10.161 3.572 12.643 1.00 0.00 C ATOM 107 CD PRO A 9 -9.388 3.717 11.319 1.00 0.00 C ATOM 0 HA PRO A 9 -12.370 2.630 10.280 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -12.331 3.515 12.902 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.638 1.973 12.442 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.226 4.529 13.160 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.652 2.880 13.315 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.906 4.692 11.244 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.603 2.966 11.232 1.00 0.00 H new ATOM 115 N GLU A 10 -11.860 5.801 10.550 1.00 0.00 N ATOM 116 CA GLU A 10 -12.545 7.115 10.390 1.00 0.00 C ATOM 117 C GLU A 10 -12.600 7.473 8.903 1.00 0.00 C ATOM 118 O GLU A 10 -12.774 8.618 8.534 1.00 0.00 O ATOM 119 CB GLU A 10 -11.764 8.194 11.145 1.00 0.00 C ATOM 120 CG GLU A 10 -10.345 8.288 10.580 1.00 0.00 C ATOM 121 CD GLU A 10 -9.331 8.012 11.693 1.00 0.00 C ATOM 122 OE1 GLU A 10 -8.979 8.948 12.392 1.00 0.00 O ATOM 123 OE2 GLU A 10 -8.923 6.870 11.825 1.00 0.00 O ATOM 0 H GLU A 10 -10.841 5.844 10.576 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.556 7.053 10.792 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.268 9.156 11.051 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.728 7.955 12.208 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.217 7.569 9.771 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.176 9.278 10.157 1.00 0.00 H new ATOM 130 N ASN A 11 -12.449 6.499 8.050 1.00 0.00 N ATOM 131 CA ASN A 11 -12.487 6.769 6.586 1.00 0.00 C ATOM 132 C ASN A 11 -13.924 6.600 6.072 1.00 0.00 C ATOM 133 O ASN A 11 -14.550 5.592 6.331 1.00 0.00 O ATOM 134 CB ASN A 11 -11.573 5.768 5.875 1.00 0.00 C ATOM 135 CG ASN A 11 -11.243 6.273 4.469 1.00 0.00 C ATOM 136 OD1 ASN A 11 -10.979 7.443 4.276 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.244 5.431 3.473 1.00 0.00 N ATOM 0 H ASN A 11 -12.300 5.523 8.305 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.150 7.786 6.388 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.655 5.631 6.446 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.061 4.795 5.816 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.023 5.755 2.531 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.466 4.449 3.636 1.00 0.00 H new ATOM 144 N PRO A 12 -14.404 7.588 5.357 1.00 0.00 N ATOM 145 CA PRO A 12 -15.768 7.565 4.795 1.00 0.00 C ATOM 146 C PRO A 12 -15.805 6.684 3.543 1.00 0.00 C ATOM 147 O PRO A 12 -16.848 6.227 3.120 1.00 0.00 O ATOM 148 CB PRO A 12 -16.035 9.029 4.440 1.00 0.00 C ATOM 149 CG PRO A 12 -14.650 9.700 4.284 1.00 0.00 C ATOM 150 CD PRO A 12 -13.643 8.814 5.041 1.00 0.00 C ATOM 0 HA PRO A 12 -16.512 7.158 5.480 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.610 9.106 3.517 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.618 9.518 5.221 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.377 9.785 3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.661 10.710 4.693 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.768 8.593 4.429 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.283 9.304 5.946 1.00 0.00 H new ATOM 158 N CYS A 13 -14.668 6.444 2.951 1.00 0.00 N ATOM 159 CA CYS A 13 -14.621 5.596 1.729 1.00 0.00 C ATOM 160 C CYS A 13 -14.922 4.142 2.102 1.00 0.00 C ATOM 161 O CYS A 13 -15.028 3.283 1.249 1.00 0.00 O ATOM 162 CB CYS A 13 -13.224 5.688 1.114 1.00 0.00 C ATOM 163 SG CYS A 13 -13.326 5.403 -0.668 1.00 0.00 S ATOM 0 H CYS A 13 -13.765 6.801 3.264 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.364 5.943 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.793 6.669 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.564 4.952 1.573 1.00 0.00 H new ATOM 168 N CYS A 14 -15.058 3.857 3.369 1.00 0.00 N ATOM 169 CA CYS A 14 -15.348 2.458 3.790 1.00 0.00 C ATOM 170 C CYS A 14 -16.266 2.464 5.013 1.00 0.00 C ATOM 171 O CYS A 14 -16.151 3.303 5.885 1.00 0.00 O ATOM 172 CB CYS A 14 -14.036 1.755 4.144 1.00 0.00 C ATOM 173 SG CYS A 14 -13.360 2.472 5.663 1.00 0.00 S ATOM 0 H CYS A 14 -14.981 4.532 4.129 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.841 1.930 2.974 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.208 0.687 4.278 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.321 1.863 3.328 1.00 0.00 H new ATOM 178 N ASP A 15 -17.174 1.531 5.088 1.00 0.00 N ATOM 179 CA ASP A 15 -18.094 1.479 6.258 1.00 0.00 C ATOM 180 C ASP A 15 -17.302 1.081 7.504 1.00 0.00 C ATOM 181 O ASP A 15 -16.677 0.038 7.546 1.00 0.00 O ATOM 182 CB ASP A 15 -19.193 0.447 6.000 1.00 0.00 C ATOM 183 CG ASP A 15 -20.259 0.555 7.092 1.00 0.00 C ATOM 184 OD1 ASP A 15 -19.916 0.963 8.189 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.401 0.228 6.812 1.00 0.00 O ATOM 0 H ASP A 15 -17.319 0.802 4.389 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.548 2.458 6.410 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.642 0.615 5.021 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.769 -0.557 5.989 1.00 0.00 H new ATOM 190 N ALA A 16 -17.320 1.903 8.516 1.00 0.00 N ATOM 191 CA ALA A 16 -16.565 1.575 9.757 1.00 0.00 C ATOM 192 C ALA A 16 -17.254 0.421 10.487 1.00 0.00 C ATOM 193 O ALA A 16 -16.627 -0.342 11.196 1.00 0.00 O ATOM 194 CB ALA A 16 -16.525 2.803 10.669 1.00 0.00 C ATOM 0 H ALA A 16 -17.826 2.789 8.537 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.548 1.282 9.495 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.973 2.564 11.578 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.032 3.625 10.151 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.542 3.096 10.929 1.00 0.00 H new ATOM 200 N ALA A 17 -18.541 0.284 10.321 1.00 0.00 N ATOM 201 CA ALA A 17 -19.267 -0.822 11.005 1.00 0.00 C ATOM 202 C ALA A 17 -18.650 -2.163 10.600 1.00 0.00 C ATOM 203 O ALA A 17 -18.519 -3.065 11.403 1.00 0.00 O ATOM 204 CB ALA A 17 -20.742 -0.794 10.598 1.00 0.00 C ATOM 0 H ALA A 17 -19.121 0.891 9.741 1.00 0.00 H new ATOM 0 HA ALA A 17 -19.187 -0.696 12.085 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.273 -1.604 11.099 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.181 0.161 10.887 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.824 -0.920 9.518 1.00 0.00 H new ATOM 210 N THR A 18 -18.267 -2.299 9.360 1.00 0.00 N ATOM 211 CA THR A 18 -17.657 -3.579 8.904 1.00 0.00 C ATOM 212 C THR A 18 -16.198 -3.334 8.514 1.00 0.00 C ATOM 213 O THR A 18 -15.418 -4.255 8.377 1.00 0.00 O ATOM 214 CB THR A 18 -18.429 -4.109 7.694 1.00 0.00 C ATOM 215 OG1 THR A 18 -17.806 -5.294 7.217 1.00 0.00 O ATOM 216 CG2 THR A 18 -18.435 -3.052 6.589 1.00 0.00 C ATOM 0 H THR A 18 -18.350 -1.578 8.643 1.00 0.00 H new ATOM 0 HA THR A 18 -17.700 -4.312 9.709 1.00 0.00 H new ATOM 0 HB THR A 18 -19.455 -4.332 7.986 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.301 -5.635 6.443 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.985 -3.430 5.727 1.00 0.00 H new ATOM 0 HG22 THR A 18 -18.914 -2.145 6.956 1.00 0.00 H new ATOM 0 HG23 THR A 18 -17.410 -2.827 6.295 1.00 0.00 H new ATOM 224 N CYS A 19 -15.825 -2.096 8.336 1.00 0.00 N ATOM 225 CA CYS A 19 -14.416 -1.787 7.958 1.00 0.00 C ATOM 226 C CYS A 19 -14.198 -2.105 6.477 1.00 0.00 C ATOM 227 O CYS A 19 -13.086 -2.325 6.041 1.00 0.00 O ATOM 228 CB CYS A 19 -13.464 -2.635 8.804 1.00 0.00 C ATOM 229 SG CYS A 19 -11.878 -1.778 8.971 1.00 0.00 S ATOM 0 H CYS A 19 -16.435 -1.285 8.436 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.219 -0.729 8.134 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -13.897 -2.815 9.788 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -13.316 -3.609 8.338 1.00 0.00 H new ATOM 234 N LYS A 20 -15.246 -2.131 5.699 1.00 0.00 N ATOM 235 CA LYS A 20 -15.080 -2.440 4.250 1.00 0.00 C ATOM 236 C LYS A 20 -15.478 -1.225 3.410 1.00 0.00 C ATOM 237 O LYS A 20 -16.062 -0.279 3.901 1.00 0.00 O ATOM 238 CB LYS A 20 -15.965 -3.630 3.874 1.00 0.00 C ATOM 239 CG LYS A 20 -15.486 -4.879 4.616 1.00 0.00 C ATOM 240 CD LYS A 20 -14.977 -5.910 3.607 1.00 0.00 C ATOM 241 CE LYS A 20 -16.094 -6.902 3.282 1.00 0.00 C ATOM 242 NZ LYS A 20 -17.335 -6.154 2.935 1.00 0.00 N ATOM 0 H LYS A 20 -16.204 -1.953 6.001 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.036 -2.686 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.004 -3.419 4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.929 -3.798 2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.692 -4.617 5.316 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.302 -5.301 5.203 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.644 -5.410 2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -14.115 -6.438 4.014 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.797 -7.541 2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.276 -7.554 4.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -18.030 -6.808 2.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -17.733 -5.724 3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.109 -5.407 2.247 1.00 0.00 H new ATOM 256 N LEU A 21 -15.163 -1.246 2.143 1.00 0.00 N ATOM 257 CA LEU A 21 -15.515 -0.098 1.262 1.00 0.00 C ATOM 258 C LEU A 21 -17.035 0.014 1.142 1.00 0.00 C ATOM 259 O LEU A 21 -17.724 -0.955 0.892 1.00 0.00 O ATOM 260 CB LEU A 21 -14.908 -0.319 -0.123 1.00 0.00 C ATOM 261 CG LEU A 21 -13.484 0.239 -0.149 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.512 -0.863 -0.568 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.408 1.391 -1.152 1.00 0.00 C ATOM 0 H LEU A 21 -14.675 -2.012 1.679 1.00 0.00 H new ATOM 0 HA LEU A 21 -15.121 0.823 1.692 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.898 -1.382 -0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.517 0.173 -0.882 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.217 0.601 0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.497 -0.465 -0.587 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.566 -1.686 0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.778 -1.225 -1.561 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.394 1.790 -1.172 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.674 1.027 -2.144 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.102 2.178 -0.856 1.00 0.00 H new ATOM 275 N ARG A 22 -17.562 1.192 1.328 1.00 0.00 N ATOM 276 CA ARG A 22 -19.039 1.377 1.235 1.00 0.00 C ATOM 277 C ARG A 22 -19.458 1.619 -0.222 1.00 0.00 C ATOM 278 O ARG A 22 -20.329 0.940 -0.730 1.00 0.00 O ATOM 279 CB ARG A 22 -19.453 2.576 2.090 1.00 0.00 C ATOM 280 CG ARG A 22 -20.486 2.134 3.126 1.00 0.00 C ATOM 281 CD ARG A 22 -21.765 2.953 2.949 1.00 0.00 C ATOM 282 NE ARG A 22 -22.461 3.076 4.260 1.00 0.00 N ATOM 283 CZ ARG A 22 -22.358 4.177 4.952 1.00 0.00 C ATOM 284 NH1 ARG A 22 -21.283 4.911 4.854 1.00 0.00 N ATOM 285 NH2 ARG A 22 -23.328 4.542 5.745 1.00 0.00 N ATOM 0 H ARG A 22 -17.033 2.038 1.541 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.532 0.475 1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.581 2.999 2.589 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.870 3.360 1.458 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.702 1.072 3.010 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.090 2.271 4.132 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.525 3.942 2.558 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -22.419 2.473 2.221 1.00 0.00 H new ATOM 0 HE ARG A 22 -23.018 2.300 4.617 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -20.524 4.624 4.236 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -21.202 5.772 5.395 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.166 3.966 5.824 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -23.248 5.403 6.286 1.00 0.00 H new ATOM 299 N PRO A 23 -18.837 2.589 -0.850 1.00 0.00 N ATOM 300 CA PRO A 23 -19.142 2.950 -2.246 1.00 0.00 C ATOM 301 C PRO A 23 -18.482 1.966 -3.218 1.00 0.00 C ATOM 302 O PRO A 23 -18.096 0.876 -2.846 1.00 0.00 O ATOM 303 CB PRO A 23 -18.544 4.353 -2.391 1.00 0.00 C ATOM 304 CG PRO A 23 -17.465 4.485 -1.290 1.00 0.00 C ATOM 305 CD PRO A 23 -17.777 3.411 -0.233 1.00 0.00 C ATOM 0 HA PRO A 23 -20.208 2.920 -2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -18.107 4.489 -3.381 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -19.313 5.117 -2.274 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.468 4.340 -1.706 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.484 5.481 -0.847 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.895 2.814 -0.000 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -18.114 3.859 0.702 1.00 0.00 H new ATOM 313 N GLY A 24 -18.357 2.342 -4.462 1.00 0.00 N ATOM 314 CA GLY A 24 -17.731 1.427 -5.459 1.00 0.00 C ATOM 315 C GLY A 24 -16.217 1.648 -5.482 1.00 0.00 C ATOM 316 O GLY A 24 -15.545 1.309 -6.436 1.00 0.00 O ATOM 0 H GLY A 24 -18.661 3.243 -4.831 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.953 0.390 -5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.150 1.610 -6.448 1.00 0.00 H new ATOM 320 N ALA A 25 -15.675 2.212 -4.439 1.00 0.00 N ATOM 321 CA ALA A 25 -14.207 2.451 -4.400 1.00 0.00 C ATOM 322 C ALA A 25 -13.481 1.112 -4.230 1.00 0.00 C ATOM 323 O ALA A 25 -13.859 0.292 -3.419 1.00 0.00 O ATOM 324 CB ALA A 25 -13.877 3.373 -3.222 1.00 0.00 C ATOM 0 H ALA A 25 -16.187 2.518 -3.611 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.883 2.921 -5.329 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.802 3.551 -3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.398 4.322 -3.346 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -14.195 2.903 -2.292 1.00 0.00 H new ATOM 330 N GLN A 26 -12.441 0.881 -4.987 1.00 0.00 N ATOM 331 CA GLN A 26 -11.703 -0.408 -4.857 1.00 0.00 C ATOM 332 C GLN A 26 -10.910 -0.403 -3.550 1.00 0.00 C ATOM 333 O GLN A 26 -10.569 -1.439 -3.014 1.00 0.00 O ATOM 334 CB GLN A 26 -10.743 -0.569 -6.038 1.00 0.00 C ATOM 335 CG GLN A 26 -11.181 -1.759 -6.894 1.00 0.00 C ATOM 336 CD GLN A 26 -11.549 -1.273 -8.297 1.00 0.00 C ATOM 337 OE1 GLN A 26 -12.609 -0.714 -8.500 1.00 0.00 O ATOM 338 NE2 GLN A 26 -10.713 -1.463 -9.281 1.00 0.00 N ATOM 0 H GLN A 26 -12.073 1.526 -5.686 1.00 0.00 H new ATOM 0 HA GLN A 26 -12.411 -1.237 -4.853 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.733 0.340 -6.639 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.727 -0.723 -5.676 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.378 -2.494 -6.952 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.035 -2.256 -6.434 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.823 -1.932 -9.111 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.949 -1.142 -10.220 1.00 0.00 H new ATOM 347 N CYS A 27 -10.618 0.757 -3.033 1.00 0.00 N ATOM 348 CA CYS A 27 -9.852 0.839 -1.760 1.00 0.00 C ATOM 349 C CYS A 27 -10.186 2.155 -1.061 1.00 0.00 C ATOM 350 O CYS A 27 -10.100 3.217 -1.645 1.00 0.00 O ATOM 351 CB CYS A 27 -8.353 0.788 -2.058 1.00 0.00 C ATOM 352 SG CYS A 27 -7.957 1.996 -3.344 1.00 0.00 S ATOM 0 H CYS A 27 -10.878 1.656 -3.440 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.120 0.000 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.783 1.003 -1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.069 -0.213 -2.383 1.00 0.00 H new ATOM 357 N GLY A 28 -10.571 2.099 0.182 1.00 0.00 N ATOM 358 CA GLY A 28 -10.913 3.354 0.907 1.00 0.00 C ATOM 359 C GLY A 28 -9.631 4.042 1.375 1.00 0.00 C ATOM 360 O GLY A 28 -9.620 5.220 1.674 1.00 0.00 O ATOM 0 H GLY A 28 -10.664 1.242 0.727 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.478 4.020 0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.550 3.130 1.762 1.00 0.00 H new ATOM 364 N GLU A 29 -8.547 3.321 1.440 1.00 0.00 N ATOM 365 CA GLU A 29 -7.270 3.939 1.890 1.00 0.00 C ATOM 366 C GLU A 29 -6.098 3.038 1.493 1.00 0.00 C ATOM 367 O GLU A 29 -6.255 1.848 1.304 1.00 0.00 O ATOM 368 CB GLU A 29 -7.297 4.109 3.411 1.00 0.00 C ATOM 369 CG GLU A 29 -6.034 4.840 3.866 1.00 0.00 C ATOM 370 CD GLU A 29 -5.030 3.829 4.422 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.345 2.650 4.422 1.00 0.00 O ATOM 372 OE2 GLU A 29 -3.963 4.249 4.840 1.00 0.00 O ATOM 0 H GLU A 29 -8.490 2.331 1.201 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.150 4.914 1.418 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.182 4.671 3.709 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.360 3.135 3.895 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.594 5.383 3.029 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.283 5.578 4.629 1.00 0.00 H new ATOM 379 N GLY A 30 -4.924 3.594 1.367 1.00 0.00 N ATOM 380 CA GLY A 30 -3.747 2.766 0.982 1.00 0.00 C ATOM 381 C GLY A 30 -2.632 3.670 0.453 1.00 0.00 C ATOM 382 O GLY A 30 -2.874 4.756 -0.035 1.00 0.00 O ATOM 0 H GLY A 30 -4.730 4.584 1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.392 2.199 1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.033 2.041 0.220 1.00 0.00 H new ATOM 386 N LEU A 31 -1.407 3.228 0.550 1.00 0.00 N ATOM 387 CA LEU A 31 -0.270 4.055 0.058 1.00 0.00 C ATOM 388 C LEU A 31 -0.293 4.102 -1.472 1.00 0.00 C ATOM 389 O LEU A 31 0.255 4.998 -2.083 1.00 0.00 O ATOM 390 CB LEU A 31 1.049 3.432 0.524 1.00 0.00 C ATOM 391 CG LEU A 31 1.391 3.941 1.925 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.733 5.429 1.857 1.00 0.00 C ATOM 393 CD2 LEU A 31 0.189 3.736 2.852 1.00 0.00 C ATOM 0 H LEU A 31 -1.145 2.327 0.950 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.360 5.066 0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.967 2.345 0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.849 3.687 -0.172 1.00 0.00 H new ATOM 0 HG LEU A 31 2.247 3.388 2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.977 5.792 2.855 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.589 5.576 1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.877 5.982 1.469 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.433 4.099 3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.667 4.288 2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.056 2.675 2.901 1.00 0.00 H new ATOM 405 N CYS A 32 -0.920 3.143 -2.096 1.00 0.00 N ATOM 406 CA CYS A 32 -0.972 3.132 -3.585 1.00 0.00 C ATOM 407 C CYS A 32 -2.426 3.169 -4.054 1.00 0.00 C ATOM 408 O CYS A 32 -2.879 2.292 -4.763 1.00 0.00 O ATOM 409 CB CYS A 32 -0.313 1.855 -4.106 1.00 0.00 C ATOM 410 SG CYS A 32 1.188 1.520 -3.153 1.00 0.00 S ATOM 0 H CYS A 32 -1.398 2.367 -1.639 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.444 4.006 -3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.004 1.016 -4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.069 1.964 -5.163 1.00 0.00 H new ATOM 415 N CYS A 33 -3.161 4.173 -3.672 1.00 0.00 N ATOM 416 CA CYS A 33 -4.581 4.252 -4.108 1.00 0.00 C ATOM 417 C CYS A 33 -4.953 5.707 -4.395 1.00 0.00 C ATOM 418 O CYS A 33 -4.834 6.569 -3.548 1.00 0.00 O ATOM 419 CB CYS A 33 -5.485 3.697 -3.006 1.00 0.00 C ATOM 420 SG CYS A 33 -5.940 1.995 -3.412 1.00 0.00 S ATOM 0 H CYS A 33 -2.842 4.939 -3.079 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.713 3.663 -5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.970 3.729 -2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.380 4.312 -2.909 1.00 0.00 H new ATOM 425 N GLU A 34 -5.406 5.983 -5.587 1.00 0.00 N ATOM 426 CA GLU A 34 -5.791 7.376 -5.937 1.00 0.00 C ATOM 427 C GLU A 34 -7.292 7.421 -6.230 1.00 0.00 C ATOM 428 O GLU A 34 -7.817 6.603 -6.959 1.00 0.00 O ATOM 429 CB GLU A 34 -5.008 7.825 -7.176 1.00 0.00 C ATOM 430 CG GLU A 34 -5.659 9.071 -7.778 1.00 0.00 C ATOM 431 CD GLU A 34 -4.682 9.747 -8.743 1.00 0.00 C ATOM 432 OE1 GLU A 34 -3.774 9.074 -9.202 1.00 0.00 O ATOM 433 OE2 GLU A 34 -4.859 10.925 -9.006 1.00 0.00 O ATOM 0 H GLU A 34 -5.526 5.300 -6.335 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.561 8.044 -5.107 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.974 8.038 -6.906 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.986 7.023 -7.914 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.574 8.797 -8.304 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.942 9.764 -6.986 1.00 0.00 H new ATOM 440 N GLN A 35 -7.988 8.370 -5.667 1.00 0.00 N ATOM 441 CA GLN A 35 -9.454 8.461 -5.913 1.00 0.00 C ATOM 442 C GLN A 35 -10.154 7.273 -5.253 1.00 0.00 C ATOM 443 O GLN A 35 -11.178 6.809 -5.711 1.00 0.00 O ATOM 444 CB GLN A 35 -9.724 8.439 -7.419 1.00 0.00 C ATOM 445 CG GLN A 35 -10.673 9.581 -7.783 1.00 0.00 C ATOM 446 CD GLN A 35 -9.959 10.559 -8.719 1.00 0.00 C ATOM 447 OE1 GLN A 35 -8.750 10.534 -8.836 1.00 0.00 O ATOM 448 NE2 GLN A 35 -10.663 11.426 -9.393 1.00 0.00 N ATOM 0 H GLN A 35 -7.605 9.085 -5.048 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.836 9.391 -5.491 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.788 8.540 -7.969 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.161 7.483 -7.707 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -11.567 9.186 -8.266 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.000 10.098 -6.881 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.678 11.446 -9.294 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.198 12.084 -10.019 1.00 0.00 H new ATOM 457 N CYS A 36 -9.608 6.777 -4.176 1.00 0.00 N ATOM 458 CA CYS A 36 -10.241 5.621 -3.484 1.00 0.00 C ATOM 459 C CYS A 36 -10.212 4.395 -4.398 1.00 0.00 C ATOM 460 O CYS A 36 -11.010 3.488 -4.260 1.00 0.00 O ATOM 461 CB CYS A 36 -11.692 5.964 -3.147 1.00 0.00 C ATOM 462 SG CYS A 36 -11.802 6.493 -1.421 1.00 0.00 S ATOM 0 H CYS A 36 -8.750 7.123 -3.746 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.692 5.404 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.052 6.755 -3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.330 5.096 -3.314 1.00 0.00 H new ATOM 467 N LYS A 37 -9.301 4.355 -5.331 1.00 0.00 N ATOM 468 CA LYS A 37 -9.231 3.182 -6.248 1.00 0.00 C ATOM 469 C LYS A 37 -7.811 2.618 -6.250 1.00 0.00 C ATOM 470 O LYS A 37 -6.872 3.268 -5.834 1.00 0.00 O ATOM 471 CB LYS A 37 -9.612 3.615 -7.665 1.00 0.00 C ATOM 472 CG LYS A 37 -10.902 2.907 -8.083 1.00 0.00 C ATOM 473 CD LYS A 37 -10.792 2.459 -9.542 1.00 0.00 C ATOM 474 CE LYS A 37 -12.179 2.482 -10.189 1.00 0.00 C ATOM 475 NZ LYS A 37 -12.149 1.702 -11.459 1.00 0.00 N ATOM 0 H LYS A 37 -8.604 5.081 -5.498 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.925 2.414 -5.906 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.749 4.696 -7.702 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.809 3.371 -8.360 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.081 2.045 -7.440 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.753 3.577 -7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.114 3.117 -10.086 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.371 1.455 -9.594 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.917 2.059 -9.507 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.482 3.510 -10.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.091 1.718 -11.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.456 2.125 -12.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.878 0.719 -11.256 1.00 0.00 H new ATOM 489 N PHE A 38 -7.645 1.411 -6.714 1.00 0.00 N ATOM 490 CA PHE A 38 -6.287 0.803 -6.741 1.00 0.00 C ATOM 491 C PHE A 38 -5.420 1.541 -7.761 1.00 0.00 C ATOM 492 O PHE A 38 -5.665 1.491 -8.950 1.00 0.00 O ATOM 493 CB PHE A 38 -6.397 -0.670 -7.144 1.00 0.00 C ATOM 494 CG PHE A 38 -6.925 -1.476 -5.982 1.00 0.00 C ATOM 495 CD1 PHE A 38 -6.310 -1.385 -4.728 1.00 0.00 C ATOM 496 CD2 PHE A 38 -8.030 -2.317 -6.161 1.00 0.00 C ATOM 497 CE1 PHE A 38 -6.801 -2.137 -3.652 1.00 0.00 C ATOM 498 CE2 PHE A 38 -8.521 -3.067 -5.085 1.00 0.00 C ATOM 499 CZ PHE A 38 -7.906 -2.977 -3.831 1.00 0.00 C ATOM 0 H PHE A 38 -8.393 0.819 -7.076 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.835 0.880 -5.752 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.060 -0.774 -8.003 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.421 -1.048 -7.448 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.458 -0.736 -4.590 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.504 -2.387 -7.129 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.326 -2.068 -2.684 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.374 -3.715 -5.223 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.284 -3.556 -3.001 1.00 0.00 H new ATOM 509 N SER A 39 -4.406 2.225 -7.309 1.00 0.00 N ATOM 510 CA SER A 39 -3.526 2.961 -8.259 1.00 0.00 C ATOM 511 C SER A 39 -3.031 1.994 -9.334 1.00 0.00 C ATOM 512 O SER A 39 -3.432 0.849 -9.385 1.00 0.00 O ATOM 513 CB SER A 39 -2.330 3.543 -7.505 1.00 0.00 C ATOM 514 OG SER A 39 -2.797 4.366 -6.445 1.00 0.00 O ATOM 0 H SER A 39 -4.149 2.306 -6.325 1.00 0.00 H new ATOM 0 HA SER A 39 -4.086 3.772 -8.724 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.709 2.739 -7.110 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.706 4.124 -8.184 1.00 0.00 H new ATOM 0 HG SER A 39 -2.047 4.875 -6.071 1.00 0.00 H new ATOM 520 N ARG A 40 -2.159 2.442 -10.194 1.00 0.00 N ATOM 521 CA ARG A 40 -1.640 1.541 -11.260 1.00 0.00 C ATOM 522 C ARG A 40 -0.202 1.143 -10.926 1.00 0.00 C ATOM 523 O ARG A 40 0.520 1.880 -10.285 1.00 0.00 O ATOM 524 CB ARG A 40 -1.666 2.272 -12.605 1.00 0.00 C ATOM 525 CG ARG A 40 -3.052 2.134 -13.237 1.00 0.00 C ATOM 526 CD ARG A 40 -2.970 1.203 -14.449 1.00 0.00 C ATOM 527 NE ARG A 40 -2.685 2.003 -15.674 1.00 0.00 N ATOM 528 CZ ARG A 40 -3.657 2.325 -16.482 1.00 0.00 C ATOM 529 NH1 ARG A 40 -4.442 1.399 -16.959 1.00 0.00 N ATOM 530 NH2 ARG A 40 -3.844 3.573 -16.814 1.00 0.00 N ATOM 0 H ARG A 40 -1.784 3.391 -10.205 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.264 0.649 -11.321 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.423 3.325 -12.463 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.909 1.857 -13.270 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.758 1.737 -12.508 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.424 3.112 -13.541 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.187 0.460 -14.297 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.907 0.659 -14.567 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.731 2.298 -15.880 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.296 0.423 -16.700 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.202 1.651 -17.591 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.230 4.297 -16.442 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.604 3.824 -17.446 1.00 0.00 H new ATOM 544 N ALA A 41 0.222 -0.014 -11.355 1.00 0.00 N ATOM 545 CA ALA A 41 1.615 -0.448 -11.059 1.00 0.00 C ATOM 546 C ALA A 41 2.572 0.690 -11.400 1.00 0.00 C ATOM 547 O ALA A 41 2.169 1.715 -11.913 1.00 0.00 O ATOM 548 CB ALA A 41 1.952 -1.686 -11.891 1.00 0.00 C ATOM 0 H ALA A 41 -0.335 -0.675 -11.896 1.00 0.00 H new ATOM 0 HA ALA A 41 1.711 -0.697 -10.002 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.972 -2.004 -11.674 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.261 -2.491 -11.642 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.864 -1.447 -12.951 1.00 0.00 H new ATOM 554 N GLY A 42 3.831 0.537 -11.106 1.00 0.00 N ATOM 555 CA GLY A 42 4.783 1.638 -11.401 1.00 0.00 C ATOM 556 C GLY A 42 4.495 2.782 -10.433 1.00 0.00 C ATOM 557 O GLY A 42 4.737 3.935 -10.728 1.00 0.00 O ATOM 0 H GLY A 42 4.238 -0.295 -10.678 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.811 1.293 -11.289 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.670 1.973 -12.432 1.00 0.00 H new ATOM 561 N LYS A 43 3.968 2.469 -9.276 1.00 0.00 N ATOM 562 CA LYS A 43 3.656 3.544 -8.294 1.00 0.00 C ATOM 563 C LYS A 43 4.665 3.490 -7.148 1.00 0.00 C ATOM 564 O LYS A 43 4.848 2.469 -6.515 1.00 0.00 O ATOM 565 CB LYS A 43 2.241 3.344 -7.746 1.00 0.00 C ATOM 566 CG LYS A 43 1.970 4.365 -6.638 1.00 0.00 C ATOM 567 CD LYS A 43 2.289 5.772 -7.146 1.00 0.00 C ATOM 568 CE LYS A 43 1.150 6.721 -6.770 1.00 0.00 C ATOM 569 NZ LYS A 43 0.316 6.999 -7.974 1.00 0.00 N ATOM 0 H LYS A 43 3.743 1.521 -8.973 1.00 0.00 H new ATOM 0 HA LYS A 43 3.716 4.515 -8.785 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.510 3.459 -8.547 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.131 2.332 -7.357 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.927 4.308 -6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.579 4.137 -5.763 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.226 6.122 -6.714 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.423 5.758 -8.228 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.538 6.278 -5.985 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.554 7.652 -6.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.458 7.644 -7.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.905 7.439 -8.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.081 6.108 -8.335 1.00 0.00 H new ATOM 583 N ILE A 44 5.327 4.580 -6.882 1.00 0.00 N ATOM 584 CA ILE A 44 6.329 4.591 -5.784 1.00 0.00 C ATOM 585 C ILE A 44 5.607 4.699 -4.436 1.00 0.00 C ATOM 586 O ILE A 44 4.952 5.681 -4.146 1.00 0.00 O ATOM 587 CB ILE A 44 7.290 5.779 -5.991 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.569 5.273 -6.656 1.00 0.00 C ATOM 589 CG2 ILE A 44 7.654 6.437 -4.653 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.234 4.236 -5.748 1.00 0.00 C ATOM 0 H ILE A 44 5.217 5.464 -7.378 1.00 0.00 H new ATOM 0 HA ILE A 44 6.907 3.667 -5.791 1.00 0.00 H new ATOM 0 HB ILE A 44 6.794 6.519 -6.619 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.338 4.830 -7.625 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.251 6.104 -6.839 1.00 0.00 H new ATOM 0 HG21 ILE A 44 8.333 7.271 -4.831 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.748 6.803 -4.169 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.140 5.705 -4.008 1.00 0.00 H new ATOM 0 HD11 ILE A 44 10.147 3.872 -6.219 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.478 4.695 -4.790 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.551 3.402 -5.588 1.00 0.00 H new ATOM 602 N CYS A 45 5.745 3.705 -3.604 1.00 0.00 N ATOM 603 CA CYS A 45 5.090 3.757 -2.264 1.00 0.00 C ATOM 604 C CYS A 45 6.154 4.039 -1.208 1.00 0.00 C ATOM 605 O CYS A 45 5.882 4.600 -0.165 1.00 0.00 O ATOM 606 CB CYS A 45 4.401 2.426 -1.953 1.00 0.00 C ATOM 607 SG CYS A 45 5.391 1.043 -2.569 1.00 0.00 S ATOM 0 H CYS A 45 6.282 2.859 -3.792 1.00 0.00 H new ATOM 0 HA CYS A 45 4.338 4.546 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.256 2.327 -0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.412 2.406 -2.411 1.00 0.00 H new ATOM 612 N ARG A 46 7.369 3.661 -1.483 1.00 0.00 N ATOM 613 CA ARG A 46 8.470 3.908 -0.516 1.00 0.00 C ATOM 614 C ARG A 46 9.632 4.557 -1.255 1.00 0.00 C ATOM 615 O ARG A 46 9.530 4.885 -2.421 1.00 0.00 O ATOM 616 CB ARG A 46 8.924 2.581 0.094 1.00 0.00 C ATOM 617 CG ARG A 46 7.704 1.818 0.613 1.00 0.00 C ATOM 618 CD ARG A 46 7.681 1.878 2.140 1.00 0.00 C ATOM 619 NE ARG A 46 6.847 0.763 2.669 1.00 0.00 N ATOM 620 CZ ARG A 46 7.335 -0.047 3.568 1.00 0.00 C ATOM 621 NH1 ARG A 46 8.254 0.373 4.393 1.00 0.00 N ATOM 622 NH2 ARG A 46 6.904 -1.277 3.641 1.00 0.00 N ATOM 0 H ARG A 46 7.648 3.188 -2.343 1.00 0.00 H new ATOM 0 HA ARG A 46 8.125 4.565 0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.449 1.985 -0.653 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.626 2.763 0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.790 2.252 0.207 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.740 0.781 0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.695 1.805 2.533 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.279 2.836 2.471 1.00 0.00 H new ATOM 0 HE ARG A 46 5.894 0.633 2.328 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.591 1.334 4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.636 -0.260 5.096 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.186 -1.605 2.995 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.286 -1.910 4.344 1.00 0.00 H new ATOM 636 N ILE A 47 10.731 4.759 -0.594 1.00 0.00 N ATOM 637 CA ILE A 47 11.881 5.402 -1.275 1.00 0.00 C ATOM 638 C ILE A 47 13.157 4.583 -1.027 1.00 0.00 C ATOM 639 O ILE A 47 13.198 3.755 -0.139 1.00 0.00 O ATOM 640 CB ILE A 47 12.004 6.846 -0.757 1.00 0.00 C ATOM 641 CG1 ILE A 47 11.909 7.801 -1.961 1.00 0.00 C ATOM 642 CG2 ILE A 47 13.322 7.052 0.013 1.00 0.00 C ATOM 643 CD1 ILE A 47 12.737 9.064 -1.723 1.00 0.00 C ATOM 0 H ILE A 47 10.883 4.508 0.383 1.00 0.00 H new ATOM 0 HA ILE A 47 11.729 5.434 -2.354 1.00 0.00 H new ATOM 0 HB ILE A 47 11.195 7.055 -0.056 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.261 7.295 -2.860 1.00 0.00 H new ATOM 0 HG13 ILE A 47 10.867 8.072 -2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 47 13.380 8.082 0.366 1.00 0.00 H new ATOM 0 HG22 ILE A 47 13.355 6.373 0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 47 14.165 6.847 -0.647 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.653 9.722 -2.588 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.367 9.580 -0.837 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.782 8.791 -1.574 1.00 0.00 H new ATOM 655 N PRO A 48 14.156 4.838 -1.836 1.00 0.00 N ATOM 656 CA PRO A 48 15.450 4.139 -1.752 1.00 0.00 C ATOM 657 C PRO A 48 16.302 4.691 -0.605 1.00 0.00 C ATOM 658 O PRO A 48 16.552 5.878 -0.517 1.00 0.00 O ATOM 659 CB PRO A 48 16.101 4.432 -3.107 1.00 0.00 C ATOM 660 CG PRO A 48 15.428 5.711 -3.651 1.00 0.00 C ATOM 661 CD PRO A 48 14.088 5.851 -2.909 1.00 0.00 C ATOM 0 HA PRO A 48 15.343 3.073 -1.552 1.00 0.00 H new ATOM 0 HB2 PRO A 48 17.176 4.576 -2.998 1.00 0.00 H new ATOM 0 HB3 PRO A 48 15.960 3.597 -3.794 1.00 0.00 H new ATOM 0 HG2 PRO A 48 16.059 6.583 -3.480 1.00 0.00 H new ATOM 0 HG3 PRO A 48 15.270 5.638 -4.727 1.00 0.00 H new ATOM 0 HD2 PRO A 48 13.962 6.854 -2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 48 13.244 5.669 -3.575 1.00 0.00 H new ATOM 669 N ARG A 49 16.760 3.835 0.267 1.00 0.00 N ATOM 670 CA ARG A 49 17.609 4.300 1.402 1.00 0.00 C ATOM 671 C ARG A 49 18.971 3.610 1.313 1.00 0.00 C ATOM 672 O ARG A 49 19.354 2.845 2.176 1.00 0.00 O ATOM 673 CB ARG A 49 16.936 3.945 2.729 1.00 0.00 C ATOM 674 CG ARG A 49 16.733 5.219 3.552 1.00 0.00 C ATOM 675 CD ARG A 49 15.546 6.005 2.991 1.00 0.00 C ATOM 676 NE ARG A 49 15.426 7.305 3.710 1.00 0.00 N ATOM 677 CZ ARG A 49 14.697 8.265 3.208 1.00 0.00 C ATOM 678 NH1 ARG A 49 15.114 8.925 2.162 1.00 0.00 N ATOM 679 NH2 ARG A 49 13.550 8.567 3.754 1.00 0.00 N ATOM 0 H ARG A 49 16.583 2.831 0.243 1.00 0.00 H new ATOM 0 HA ARG A 49 17.738 5.381 1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 49 15.977 3.461 2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 49 17.550 3.235 3.283 1.00 0.00 H new ATOM 0 HG2 ARG A 49 16.554 4.965 4.597 1.00 0.00 H new ATOM 0 HG3 ARG A 49 17.635 5.831 3.523 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.683 6.179 1.924 1.00 0.00 H new ATOM 0 HD3 ARG A 49 14.628 5.428 3.105 1.00 0.00 H new ATOM 0 HE ARG A 49 15.914 7.445 4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 49 16.011 8.691 1.735 1.00 0.00 H new ATOM 0 HH12 ARG A 49 14.543 9.675 1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 49 13.224 8.053 4.572 1.00 0.00 H new ATOM 0 HH22 ARG A 49 12.980 9.317 3.362 1.00 0.00 H new ATOM 693 N GLY A 50 19.697 3.870 0.260 1.00 0.00 N ATOM 694 CA GLY A 50 21.032 3.233 0.082 1.00 0.00 C ATOM 695 C GLY A 50 21.205 2.885 -1.397 1.00 0.00 C ATOM 696 O GLY A 50 21.549 3.724 -2.206 1.00 0.00 O ATOM 0 H GLY A 50 19.419 4.502 -0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.822 3.910 0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 50 21.109 2.335 0.695 1.00 0.00 H new ATOM 700 N GLU A 51 20.948 1.659 -1.764 1.00 0.00 N ATOM 701 CA GLU A 51 21.078 1.275 -3.196 1.00 0.00 C ATOM 702 C GLU A 51 19.884 1.859 -3.964 1.00 0.00 C ATOM 703 O GLU A 51 19.726 3.062 -4.040 1.00 0.00 O ATOM 704 CB GLU A 51 21.099 -0.252 -3.320 1.00 0.00 C ATOM 705 CG GLU A 51 20.007 -0.854 -2.433 1.00 0.00 C ATOM 706 CD GLU A 51 20.650 -1.676 -1.317 1.00 0.00 C ATOM 707 OE1 GLU A 51 21.605 -1.196 -0.729 1.00 0.00 O ATOM 708 OE2 GLU A 51 20.174 -2.772 -1.066 1.00 0.00 O ATOM 0 H GLU A 51 20.655 0.910 -1.136 1.00 0.00 H new ATOM 0 HA GLU A 51 22.007 1.666 -3.612 1.00 0.00 H new ATOM 0 HB2 GLU A 51 20.941 -0.545 -4.358 1.00 0.00 H new ATOM 0 HB3 GLU A 51 22.075 -0.638 -3.025 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.392 -0.061 -2.007 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.347 -1.484 -3.029 1.00 0.00 H new ATOM 715 N MET A 52 19.032 1.039 -4.526 1.00 0.00 N ATOM 716 CA MET A 52 17.863 1.595 -5.265 1.00 0.00 C ATOM 717 C MET A 52 16.616 0.744 -5.000 1.00 0.00 C ATOM 718 O MET A 52 16.018 0.228 -5.924 1.00 0.00 O ATOM 719 CB MET A 52 18.168 1.597 -6.764 1.00 0.00 C ATOM 720 CG MET A 52 18.800 0.261 -7.160 1.00 0.00 C ATOM 721 SD MET A 52 18.022 -0.349 -8.676 1.00 0.00 S ATOM 722 CE MET A 52 19.101 -1.779 -8.928 1.00 0.00 C ATOM 0 H MET A 52 19.095 0.021 -4.505 1.00 0.00 H new ATOM 0 HA MET A 52 17.676 2.613 -4.923 1.00 0.00 H new ATOM 0 HB2 MET A 52 17.252 1.760 -7.332 1.00 0.00 H new ATOM 0 HB3 MET A 52 18.844 2.417 -7.007 1.00 0.00 H new ATOM 0 HG2 MET A 52 19.872 0.385 -7.313 1.00 0.00 H new ATOM 0 HG3 MET A 52 18.675 -0.465 -6.357 1.00 0.00 H new ATOM 0 HE1 MET A 52 18.794 -2.312 -9.828 1.00 0.00 H new ATOM 0 HE2 MET A 52 20.132 -1.442 -9.039 1.00 0.00 H new ATOM 0 HE3 MET A 52 19.028 -2.446 -8.069 1.00 0.00 H new ATOM 732 N PRO A 53 16.251 0.623 -3.744 1.00 0.00 N ATOM 733 CA PRO A 53 15.070 -0.160 -3.338 1.00 0.00 C ATOM 734 C PRO A 53 13.793 0.654 -3.537 1.00 0.00 C ATOM 735 O PRO A 53 12.954 0.738 -2.662 1.00 0.00 O ATOM 736 CB PRO A 53 15.311 -0.428 -1.851 1.00 0.00 C ATOM 737 CG PRO A 53 16.282 0.674 -1.361 1.00 0.00 C ATOM 738 CD PRO A 53 16.977 1.241 -2.615 1.00 0.00 C ATOM 0 HA PRO A 53 14.944 -1.073 -3.920 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.375 -0.397 -1.294 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.739 -1.419 -1.699 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.742 1.458 -0.830 1.00 0.00 H new ATOM 0 HG3 PRO A 53 17.014 0.264 -0.665 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.913 2.329 -2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 53 18.036 0.983 -2.634 1.00 0.00 H new ATOM 746 N ASP A 54 13.637 1.247 -4.683 1.00 0.00 N ATOM 747 CA ASP A 54 12.412 2.046 -4.944 1.00 0.00 C ATOM 748 C ASP A 54 11.196 1.117 -4.943 1.00 0.00 C ATOM 749 O ASP A 54 10.978 0.366 -5.874 1.00 0.00 O ATOM 750 CB ASP A 54 12.538 2.709 -6.311 1.00 0.00 C ATOM 751 CG ASP A 54 13.852 3.489 -6.381 1.00 0.00 C ATOM 752 OD1 ASP A 54 14.597 3.443 -5.416 1.00 0.00 O ATOM 753 OD2 ASP A 54 14.090 4.121 -7.398 1.00 0.00 O ATOM 0 H ASP A 54 14.306 1.213 -5.452 1.00 0.00 H new ATOM 0 HA ASP A 54 12.291 2.806 -4.172 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.508 1.954 -7.097 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.695 3.379 -6.481 1.00 0.00 H new ATOM 758 N ASP A 55 10.404 1.155 -3.908 1.00 0.00 N ATOM 759 CA ASP A 55 9.210 0.267 -3.856 1.00 0.00 C ATOM 760 C ASP A 55 8.190 0.716 -4.908 1.00 0.00 C ATOM 761 O ASP A 55 7.808 1.868 -4.968 1.00 0.00 O ATOM 762 CB ASP A 55 8.584 0.331 -2.462 1.00 0.00 C ATOM 763 CG ASP A 55 7.833 -0.973 -2.185 1.00 0.00 C ATOM 764 OD1 ASP A 55 7.258 -1.509 -3.117 1.00 0.00 O ATOM 765 OD2 ASP A 55 7.850 -1.413 -1.047 1.00 0.00 O ATOM 0 H ASP A 55 10.532 1.761 -3.098 1.00 0.00 H new ATOM 0 HA ASP A 55 9.511 -0.759 -4.066 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.358 0.485 -1.710 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.902 1.178 -2.396 1.00 0.00 H new ATOM 770 N ARG A 56 7.754 -0.191 -5.741 1.00 0.00 N ATOM 771 CA ARG A 56 6.770 0.164 -6.798 1.00 0.00 C ATOM 772 C ARG A 56 5.497 -0.658 -6.606 1.00 0.00 C ATOM 773 O ARG A 56 5.504 -1.868 -6.725 1.00 0.00 O ATOM 774 CB ARG A 56 7.376 -0.149 -8.163 1.00 0.00 C ATOM 775 CG ARG A 56 6.693 0.706 -9.224 1.00 0.00 C ATOM 776 CD ARG A 56 7.663 1.785 -9.712 1.00 0.00 C ATOM 777 NE ARG A 56 8.849 1.139 -10.341 1.00 0.00 N ATOM 778 CZ ARG A 56 8.903 0.996 -11.636 1.00 0.00 C ATOM 779 NH1 ARG A 56 8.044 0.224 -12.243 1.00 0.00 N ATOM 780 NH2 ARG A 56 9.816 1.625 -12.324 1.00 0.00 N ATOM 0 H ARG A 56 8.041 -1.170 -5.732 1.00 0.00 H new ATOM 0 HA ARG A 56 6.527 1.225 -6.735 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.448 0.051 -8.153 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.251 -1.207 -8.396 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.375 0.082 -10.060 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.796 1.168 -8.812 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.167 2.437 -10.431 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.977 2.411 -8.877 1.00 0.00 H new ATOM 0 HE ARG A 56 9.619 0.809 -9.759 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.331 -0.267 -11.705 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.086 0.112 -13.256 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.487 2.228 -11.849 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.858 1.513 -13.337 1.00 0.00 H new ATOM 794 N CYS A 57 4.403 -0.012 -6.318 1.00 0.00 N ATOM 795 CA CYS A 57 3.132 -0.762 -6.127 1.00 0.00 C ATOM 796 C CYS A 57 2.774 -1.468 -7.431 1.00 0.00 C ATOM 797 O CYS A 57 3.093 -0.995 -8.507 1.00 0.00 O ATOM 798 CB CYS A 57 2.011 0.206 -5.748 1.00 0.00 C ATOM 799 SG CYS A 57 2.636 1.412 -4.555 1.00 0.00 S ATOM 0 H CYS A 57 4.334 1.000 -6.207 1.00 0.00 H new ATOM 0 HA CYS A 57 3.256 -1.494 -5.329 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.640 0.716 -6.637 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.171 -0.342 -5.321 1.00 0.00 H new ATOM 804 N THR A 58 2.118 -2.597 -7.337 1.00 0.00 N ATOM 805 CA THR A 58 1.738 -3.353 -8.565 1.00 0.00 C ATOM 806 C THR A 58 0.494 -2.731 -9.197 1.00 0.00 C ATOM 807 O THR A 58 0.031 -3.167 -10.232 1.00 0.00 O ATOM 808 CB THR A 58 1.442 -4.808 -8.194 1.00 0.00 C ATOM 809 OG1 THR A 58 0.121 -4.906 -7.682 1.00 0.00 O ATOM 810 CG2 THR A 58 2.439 -5.282 -7.135 1.00 0.00 C ATOM 0 H THR A 58 1.829 -3.028 -6.459 1.00 0.00 H new ATOM 0 HA THR A 58 2.561 -3.313 -9.278 1.00 0.00 H new ATOM 0 HB THR A 58 1.535 -5.434 -9.081 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.070 -5.838 -7.446 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.226 -6.318 -6.873 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.452 -5.209 -7.530 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.350 -4.657 -6.246 1.00 0.00 H new ATOM 818 N GLY A 59 -0.054 -1.717 -8.588 1.00 0.00 N ATOM 819 CA GLY A 59 -1.268 -1.079 -9.165 1.00 0.00 C ATOM 820 C GLY A 59 -2.513 -1.783 -8.623 1.00 0.00 C ATOM 821 O GLY A 59 -3.454 -1.151 -8.182 1.00 0.00 O ATOM 0 H GLY A 59 0.285 -1.304 -7.719 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.294 -0.020 -8.908 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.244 -1.143 -10.253 1.00 0.00 H new ATOM 825 N GLN A 60 -2.525 -3.086 -8.648 1.00 0.00 N ATOM 826 CA GLN A 60 -3.707 -3.829 -8.131 1.00 0.00 C ATOM 827 C GLN A 60 -3.674 -3.820 -6.602 1.00 0.00 C ATOM 828 O GLN A 60 -4.654 -4.116 -5.948 1.00 0.00 O ATOM 829 CB GLN A 60 -3.666 -5.274 -8.634 1.00 0.00 C ATOM 830 CG GLN A 60 -4.211 -5.333 -10.063 1.00 0.00 C ATOM 831 CD GLN A 60 -4.867 -6.694 -10.304 1.00 0.00 C ATOM 832 OE1 GLN A 60 -4.191 -7.696 -10.420 1.00 0.00 O ATOM 833 NE2 GLN A 60 -6.168 -6.773 -10.387 1.00 0.00 N ATOM 0 H GLN A 60 -1.767 -3.669 -9.004 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.622 -3.352 -8.483 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.643 -5.651 -8.608 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.258 -5.915 -7.981 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.937 -4.535 -10.220 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.404 -5.175 -10.778 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -6.737 -5.932 -10.290 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.615 -7.675 -10.549 1.00 0.00 H new ATOM 842 N SER A 61 -2.551 -3.481 -6.027 1.00 0.00 N ATOM 843 CA SER A 61 -2.457 -3.453 -4.540 1.00 0.00 C ATOM 844 C SER A 61 -2.632 -2.016 -4.040 1.00 0.00 C ATOM 845 O SER A 61 -2.026 -1.095 -4.551 1.00 0.00 O ATOM 846 CB SER A 61 -1.088 -3.980 -4.109 1.00 0.00 C ATOM 847 OG SER A 61 -0.767 -5.133 -4.876 1.00 0.00 O ATOM 0 H SER A 61 -1.697 -3.223 -6.522 1.00 0.00 H new ATOM 0 HA SER A 61 -3.241 -4.080 -4.115 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.328 -3.211 -4.251 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.098 -4.226 -3.047 1.00 0.00 H new ATOM 0 HG SER A 61 -0.466 -4.859 -5.768 1.00 0.00 H new ATOM 853 N ALA A 62 -3.452 -1.818 -3.042 1.00 0.00 N ATOM 854 CA ALA A 62 -3.659 -0.440 -2.512 1.00 0.00 C ATOM 855 C ALA A 62 -2.486 -0.068 -1.604 1.00 0.00 C ATOM 856 O ALA A 62 -1.791 0.899 -1.838 1.00 0.00 O ATOM 857 CB ALA A 62 -4.961 -0.384 -1.708 1.00 0.00 C ATOM 0 H ALA A 62 -3.986 -2.549 -2.572 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.720 0.262 -3.344 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.108 0.625 -1.323 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.798 -0.652 -2.352 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.905 -1.085 -0.876 1.00 0.00 H new ATOM 863 N ASP A 63 -2.258 -0.833 -0.572 1.00 0.00 N ATOM 864 CA ASP A 63 -1.127 -0.526 0.347 1.00 0.00 C ATOM 865 C ASP A 63 0.176 -1.025 -0.276 1.00 0.00 C ATOM 866 O ASP A 63 0.171 -1.759 -1.244 1.00 0.00 O ATOM 867 CB ASP A 63 -1.350 -1.227 1.688 1.00 0.00 C ATOM 868 CG ASP A 63 -2.369 -0.441 2.513 1.00 0.00 C ATOM 869 OD1 ASP A 63 -3.430 -0.149 1.986 1.00 0.00 O ATOM 870 OD2 ASP A 63 -2.072 -0.143 3.658 1.00 0.00 O ATOM 0 H ASP A 63 -2.806 -1.657 -0.326 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.070 0.551 0.508 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.706 -2.244 1.524 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.408 -1.303 2.231 1.00 0.00 H new ATOM 875 N CYS A 64 1.294 -0.636 0.272 1.00 0.00 N ATOM 876 CA CYS A 64 2.593 -1.094 -0.294 1.00 0.00 C ATOM 877 C CYS A 64 3.164 -2.208 0.580 1.00 0.00 C ATOM 878 O CYS A 64 3.370 -2.026 1.763 1.00 0.00 O ATOM 879 CB CYS A 64 3.564 0.082 -0.356 1.00 0.00 C ATOM 880 SG CYS A 64 5.070 -0.428 -1.223 1.00 0.00 S ATOM 0 H CYS A 64 1.364 -0.023 1.084 1.00 0.00 H new ATOM 0 HA CYS A 64 2.441 -1.479 -1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.101 0.923 -0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.808 0.420 0.651 1.00 0.00 H new ATOM 885 N PRO A 65 3.382 -3.341 -0.035 1.00 0.00 N ATOM 886 CA PRO A 65 3.905 -4.527 0.650 1.00 0.00 C ATOM 887 C PRO A 65 5.427 -4.444 0.818 1.00 0.00 C ATOM 888 O PRO A 65 5.921 -3.929 1.801 1.00 0.00 O ATOM 889 CB PRO A 65 3.521 -5.669 -0.290 1.00 0.00 C ATOM 890 CG PRO A 65 3.312 -5.053 -1.689 1.00 0.00 C ATOM 891 CD PRO A 65 3.124 -3.547 -1.479 1.00 0.00 C ATOM 0 HA PRO A 65 3.507 -4.647 1.658 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.304 -6.427 -0.316 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.612 -6.162 0.054 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.170 -5.251 -2.332 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.440 -5.488 -2.178 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.817 -2.971 -2.092 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.117 -3.230 -1.752 1.00 0.00 H new ATOM 899 N ARG A 66 6.173 -4.955 -0.125 1.00 0.00 N ATOM 900 CA ARG A 66 7.658 -4.910 0.000 1.00 0.00 C ATOM 901 C ARG A 66 8.300 -5.048 -1.382 1.00 0.00 C ATOM 902 O ARG A 66 7.626 -5.102 -2.391 1.00 0.00 O ATOM 903 CB ARG A 66 8.126 -6.063 0.891 1.00 0.00 C ATOM 904 CG ARG A 66 8.475 -5.528 2.281 1.00 0.00 C ATOM 905 CD ARG A 66 9.881 -4.928 2.257 1.00 0.00 C ATOM 906 NE ARG A 66 10.271 -4.517 3.635 1.00 0.00 N ATOM 907 CZ ARG A 66 11.327 -3.772 3.818 1.00 0.00 C ATOM 908 NH1 ARG A 66 12.286 -3.772 2.933 1.00 0.00 N ATOM 909 NH2 ARG A 66 11.423 -3.027 4.886 1.00 0.00 N ATOM 0 H ARG A 66 5.820 -5.400 -0.972 1.00 0.00 H new ATOM 0 HA ARG A 66 7.953 -3.958 0.441 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.344 -6.818 0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.996 -6.548 0.448 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.750 -4.772 2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.423 -6.332 3.015 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.592 -5.657 1.869 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.909 -4.068 1.588 1.00 0.00 H new ATOM 0 HE ARG A 66 9.713 -4.817 4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.210 -4.354 2.099 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.111 -3.190 3.075 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.673 -3.027 5.577 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.248 -2.445 5.029 1.00 0.00 H new