USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 359 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 44 SER OG : rot -40:sc= 1.02 USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0.0417 USER MOD Set 2.1: A 33 ASN : amide:sc= -4.05! C(o=-14!,f=-24!) USER MOD Set 2.2: A 36 ASN : amide:sc= -10.3! C(o=-14!,f=-33!) USER MOD Set 3.1: A 11 TYR OH : rot 150:sc= -0.905 USER MOD Set 3.2: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 102:sc= 0.559 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0662 USER MOD Single : A 20 TYR OH : rot 133:sc= -1.82 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.15) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -3:sc= 1.82 USER MOD Single : A 31 TYR OH : rot 80:sc= -9.96! USER MOD Single : A 39 ASN : amide:sc= -2.85! C(o=-2.8!,f=-7!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 49 THR OG1 : rot 19:sc= -1.12! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -9.84! C(o=-9.8!,f=-11!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.951 4.685 -1.635 1.00 0.00 N ATOM 70 CA VAL A 6 5.023 3.360 -2.312 1.00 0.00 C ATOM 71 C VAL A 6 4.695 3.524 -3.797 1.00 0.00 C ATOM 72 O VAL A 6 3.858 4.320 -4.176 1.00 0.00 O ATOM 73 CB VAL A 6 4.023 2.401 -1.668 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.340 0.969 -2.104 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.127 2.503 -0.144 1.00 0.00 C ATOM 0 HA VAL A 6 6.030 2.955 -2.208 1.00 0.00 H new ATOM 0 HB VAL A 6 3.013 2.664 -1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.628 0.283 -1.646 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.268 0.895 -3.189 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.350 0.708 -1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.414 1.819 0.316 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.137 2.239 0.170 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.904 3.523 0.168 1.00 0.00 H new ATOM 85 N ASP A 7 5.353 2.779 -4.642 1.00 0.00 N ATOM 86 CA ASP A 7 5.088 2.888 -6.102 1.00 0.00 C ATOM 87 C ASP A 7 3.942 1.950 -6.488 1.00 0.00 C ATOM 88 O ASP A 7 3.419 1.223 -5.666 1.00 0.00 O ATOM 89 CB ASP A 7 6.357 2.498 -6.867 1.00 0.00 C ATOM 90 CG ASP A 7 6.515 0.973 -6.873 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.845 0.332 -7.665 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.303 0.476 -6.084 1.00 0.00 O ATOM 0 H ASP A 7 6.065 2.097 -4.382 1.00 0.00 H new ATOM 0 HA ASP A 7 4.808 3.911 -6.352 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.304 2.871 -7.890 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.228 2.961 -6.403 1.00 0.00 H new ATOM 97 N CYS A 8 3.550 1.955 -7.734 1.00 0.00 N ATOM 98 CA CYS A 8 2.444 1.060 -8.168 1.00 0.00 C ATOM 99 C CYS A 8 2.554 0.795 -9.671 1.00 0.00 C ATOM 100 O CYS A 8 1.567 0.757 -10.377 1.00 0.00 O ATOM 101 CB CYS A 8 1.106 1.718 -7.863 1.00 0.00 C ATOM 102 SG CYS A 8 0.671 1.395 -6.147 1.00 0.00 S ATOM 0 H CYS A 8 3.949 2.540 -8.468 1.00 0.00 H new ATOM 0 HA CYS A 8 2.514 0.115 -7.630 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.166 2.792 -8.040 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.335 1.328 -8.527 1.00 0.00 H new ATOM 107 N SER A 9 3.748 0.614 -10.168 1.00 0.00 N ATOM 108 CA SER A 9 3.914 0.355 -11.627 1.00 0.00 C ATOM 109 C SER A 9 3.861 -1.145 -11.892 1.00 0.00 C ATOM 110 O SER A 9 3.313 -1.600 -12.875 1.00 0.00 O ATOM 111 CB SER A 9 5.261 0.906 -12.092 1.00 0.00 C ATOM 112 OG SER A 9 6.183 0.865 -11.011 1.00 0.00 O ATOM 0 H SER A 9 4.613 0.634 -9.628 1.00 0.00 H new ATOM 0 HA SER A 9 3.110 0.847 -12.174 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.638 0.318 -12.929 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.145 1.930 -12.448 1.00 0.00 H new ATOM 0 HG SER A 9 6.785 0.100 -11.123 1.00 0.00 H new ATOM 118 N GLU A 10 4.433 -1.912 -11.018 1.00 0.00 N ATOM 119 CA GLU A 10 4.430 -3.391 -11.199 1.00 0.00 C ATOM 120 C GLU A 10 3.168 -3.982 -10.568 1.00 0.00 C ATOM 121 O GLU A 10 2.907 -5.165 -10.669 1.00 0.00 O ATOM 122 CB GLU A 10 5.668 -3.985 -10.525 1.00 0.00 C ATOM 123 CG GLU A 10 6.855 -3.036 -10.710 1.00 0.00 C ATOM 124 CD GLU A 10 6.935 -2.597 -12.173 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.815 -3.451 -13.035 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.117 -1.413 -12.406 1.00 0.00 O ATOM 0 H GLU A 10 4.907 -1.581 -10.178 1.00 0.00 H new ATOM 0 HA GLU A 10 4.445 -3.629 -12.263 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.477 -4.143 -9.464 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.897 -4.960 -10.956 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.742 -2.165 -10.064 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.780 -3.533 -10.417 1.00 0.00 H new ATOM 133 N TYR A 11 2.381 -3.169 -9.918 1.00 0.00 N ATOM 134 CA TYR A 11 1.142 -3.673 -9.282 1.00 0.00 C ATOM 135 C TYR A 11 -0.006 -3.626 -10.301 1.00 0.00 C ATOM 136 O TYR A 11 0.083 -2.951 -11.307 1.00 0.00 O ATOM 137 CB TYR A 11 0.819 -2.791 -8.074 1.00 0.00 C ATOM 138 CG TYR A 11 1.753 -3.137 -6.932 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.473 -4.218 -6.080 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.900 -2.364 -6.722 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.345 -4.520 -5.021 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.768 -2.667 -5.667 1.00 0.00 C ATOM 143 CZ TYR A 11 3.492 -3.743 -4.819 1.00 0.00 C ATOM 144 OH TYR A 11 4.349 -4.036 -3.778 1.00 0.00 O ATOM 0 H TYR A 11 2.549 -2.170 -9.802 1.00 0.00 H new ATOM 0 HA TYR A 11 1.275 -4.703 -8.952 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.926 -1.739 -8.339 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.217 -2.939 -7.769 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.588 -4.816 -6.239 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.116 -1.532 -7.375 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.131 -5.350 -4.364 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.653 -2.068 -5.508 1.00 0.00 H new ATOM 0 HH TYR A 11 5.261 -3.774 -4.022 1.00 0.00 H new ATOM 154 N PRO A 12 -1.037 -4.373 -10.010 1.00 0.00 N ATOM 155 CA PRO A 12 -1.119 -5.182 -8.788 1.00 0.00 C ATOM 156 C PRO A 12 -0.484 -6.554 -9.013 1.00 0.00 C ATOM 157 O PRO A 12 -0.567 -7.122 -10.084 1.00 0.00 O ATOM 158 CB PRO A 12 -2.627 -5.294 -8.547 1.00 0.00 C ATOM 159 CG PRO A 12 -3.316 -5.031 -9.916 1.00 0.00 C ATOM 160 CD PRO A 12 -2.219 -4.512 -10.872 1.00 0.00 C ATOM 0 HA PRO A 12 -0.589 -4.749 -7.940 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.886 -6.282 -8.166 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.955 -4.569 -7.802 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.767 -5.944 -10.304 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.117 -4.299 -9.812 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.038 -5.210 -11.689 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.499 -3.560 -11.323 1.00 0.00 H new ATOM 168 N LYS A 13 0.156 -7.083 -8.011 1.00 0.00 N ATOM 169 CA LYS A 13 0.812 -8.413 -8.157 1.00 0.00 C ATOM 170 C LYS A 13 -0.073 -9.487 -7.516 1.00 0.00 C ATOM 171 O LYS A 13 -0.680 -9.251 -6.490 1.00 0.00 O ATOM 172 CB LYS A 13 2.175 -8.387 -7.455 1.00 0.00 C ATOM 173 CG LYS A 13 2.679 -6.945 -7.336 1.00 0.00 C ATOM 174 CD LYS A 13 4.208 -6.939 -7.321 1.00 0.00 C ATOM 175 CE LYS A 13 4.704 -7.647 -6.059 1.00 0.00 C ATOM 176 NZ LYS A 13 5.714 -8.675 -6.433 1.00 0.00 N ATOM 0 H LYS A 13 0.254 -6.651 -7.092 1.00 0.00 H new ATOM 0 HA LYS A 13 0.952 -8.639 -9.214 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.091 -8.834 -6.464 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.893 -8.986 -8.015 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.311 -6.350 -8.171 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.294 -6.488 -6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.594 -7.440 -8.209 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.579 -5.915 -7.347 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.143 -6.924 -5.372 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.868 -8.115 -5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.052 -9.157 -5.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.281 -9.370 -7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.516 -8.216 -6.911 1.00 0.00 H new ATOM 190 N PRO A 14 -0.121 -10.642 -8.140 1.00 0.00 N ATOM 191 CA PRO A 14 -0.927 -11.777 -7.648 1.00 0.00 C ATOM 192 C PRO A 14 -0.198 -12.499 -6.513 1.00 0.00 C ATOM 193 O PRO A 14 -0.555 -13.591 -6.122 1.00 0.00 O ATOM 194 CB PRO A 14 -1.059 -12.678 -8.878 1.00 0.00 C ATOM 195 CG PRO A 14 0.120 -12.318 -9.812 1.00 0.00 C ATOM 196 CD PRO A 14 0.605 -10.918 -9.399 1.00 0.00 C ATOM 0 HA PRO A 14 -1.892 -11.476 -7.241 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.023 -13.730 -8.595 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.014 -12.515 -9.378 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.924 -13.048 -9.719 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.197 -12.325 -10.855 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.684 -10.898 -9.249 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.375 -10.175 -10.163 1.00 0.00 H new ATOM 204 N ALA A 15 0.819 -11.885 -5.984 1.00 0.00 N ATOM 205 CA ALA A 15 1.588 -12.509 -4.871 1.00 0.00 C ATOM 206 C ALA A 15 2.140 -11.401 -3.972 1.00 0.00 C ATOM 207 O ALA A 15 2.762 -10.467 -4.436 1.00 0.00 O ATOM 208 CB ALA A 15 2.747 -13.327 -5.447 1.00 0.00 C ATOM 0 H ALA A 15 1.156 -10.968 -6.277 1.00 0.00 H new ATOM 0 HA ALA A 15 0.939 -13.166 -4.293 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.310 -13.784 -4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.353 -14.107 -6.098 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.404 -12.673 -6.020 1.00 0.00 H new ATOM 214 N CYS A 16 1.907 -11.486 -2.691 1.00 0.00 N ATOM 215 CA CYS A 16 2.412 -10.423 -1.772 1.00 0.00 C ATOM 216 C CYS A 16 3.301 -11.045 -0.692 1.00 0.00 C ATOM 217 O CYS A 16 3.000 -12.094 -0.154 1.00 0.00 O ATOM 218 CB CYS A 16 1.225 -9.723 -1.110 1.00 0.00 C ATOM 219 SG CYS A 16 0.140 -9.028 -2.385 1.00 0.00 S ATOM 0 H CYS A 16 1.391 -12.242 -2.241 1.00 0.00 H new ATOM 0 HA CYS A 16 2.996 -9.701 -2.344 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.671 -10.430 -0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.579 -8.932 -0.449 1.00 0.00 H new ATOM 224 N THR A 17 4.391 -10.403 -0.364 1.00 0.00 N ATOM 225 CA THR A 17 5.294 -10.955 0.685 1.00 0.00 C ATOM 226 C THR A 17 4.480 -11.253 1.946 1.00 0.00 C ATOM 227 O THR A 17 3.276 -11.106 1.965 1.00 0.00 O ATOM 228 CB THR A 17 6.384 -9.931 1.012 1.00 0.00 C ATOM 229 OG1 THR A 17 5.919 -8.627 0.694 1.00 0.00 O ATOM 230 CG2 THR A 17 7.639 -10.241 0.194 1.00 0.00 C ATOM 0 H THR A 17 4.694 -9.521 -0.777 1.00 0.00 H new ATOM 0 HA THR A 17 5.757 -11.873 0.322 1.00 0.00 H new ATOM 0 HB THR A 17 6.623 -9.982 2.074 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.616 -7.971 0.905 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.415 -9.512 0.427 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.996 -11.241 0.440 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.402 -10.191 -0.869 1.00 0.00 H new ATOM 238 N LEU A 18 5.126 -11.674 3.000 1.00 0.00 N ATOM 239 CA LEU A 18 4.376 -11.980 4.251 1.00 0.00 C ATOM 240 C LEU A 18 4.846 -11.054 5.375 1.00 0.00 C ATOM 241 O LEU A 18 4.083 -10.700 6.252 1.00 0.00 O ATOM 242 CB LEU A 18 4.615 -13.438 4.659 1.00 0.00 C ATOM 243 CG LEU A 18 4.886 -14.289 3.415 1.00 0.00 C ATOM 244 CD1 LEU A 18 5.407 -15.664 3.841 1.00 0.00 C ATOM 245 CD2 LEU A 18 3.588 -14.459 2.622 1.00 0.00 C ATOM 0 H LEU A 18 6.135 -11.818 3.049 1.00 0.00 H new ATOM 0 HA LEU A 18 3.312 -11.825 4.073 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.461 -13.499 5.344 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.745 -13.823 5.192 1.00 0.00 H new ATOM 0 HG LEU A 18 5.631 -13.795 2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.600 -16.270 2.956 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.331 -15.544 4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.662 -16.159 4.464 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.779 -15.065 1.736 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.843 -14.953 3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.216 -13.480 2.319 1.00 0.00 H new ATOM 257 N GLU A 19 6.093 -10.656 5.360 1.00 0.00 N ATOM 258 CA GLU A 19 6.596 -9.755 6.422 1.00 0.00 C ATOM 259 C GLU A 19 5.564 -8.663 6.655 1.00 0.00 C ATOM 260 O GLU A 19 4.991 -8.123 5.730 1.00 0.00 O ATOM 261 CB GLU A 19 7.937 -9.146 6.001 1.00 0.00 C ATOM 262 CG GLU A 19 7.753 -8.204 4.805 1.00 0.00 C ATOM 263 CD GLU A 19 8.515 -8.748 3.594 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.079 -9.823 3.706 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.519 -8.079 2.574 1.00 0.00 O ATOM 0 H GLU A 19 6.780 -10.921 4.654 1.00 0.00 H new ATOM 0 HA GLU A 19 6.753 -10.313 7.345 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.372 -8.599 6.837 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.637 -9.940 5.741 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.694 -8.107 4.566 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.115 -7.207 5.056 1.00 0.00 H new ATOM 272 N TYR A 20 5.293 -8.364 7.882 1.00 0.00 N ATOM 273 CA TYR A 20 4.260 -7.333 8.167 1.00 0.00 C ATOM 274 C TYR A 20 4.867 -5.937 8.181 1.00 0.00 C ATOM 275 O TYR A 20 5.817 -5.639 8.879 1.00 0.00 O ATOM 276 CB TYR A 20 3.573 -7.615 9.501 1.00 0.00 C ATOM 277 CG TYR A 20 2.280 -6.823 9.596 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.422 -6.727 8.487 1.00 0.00 C ATOM 279 CD2 TYR A 20 1.939 -6.188 10.796 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.228 -5.995 8.583 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.746 -5.457 10.891 1.00 0.00 C ATOM 282 CZ TYR A 20 -0.108 -5.360 9.785 1.00 0.00 C ATOM 283 OH TYR A 20 -1.282 -4.640 9.881 1.00 0.00 O ATOM 0 H TYR A 20 5.735 -8.782 8.701 1.00 0.00 H new ATOM 0 HA TYR A 20 3.518 -7.378 7.370 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.364 -8.681 9.594 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.235 -7.347 10.324 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.681 -7.217 7.560 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.596 -6.261 11.650 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.431 -5.922 7.730 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.485 -4.968 11.818 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.750 -4.887 10.706 1.00 0.00 H new ATOM 293 N ARG A 21 4.276 -5.089 7.408 1.00 0.00 N ATOM 294 CA ARG A 21 4.708 -3.671 7.302 1.00 0.00 C ATOM 295 C ARG A 21 3.517 -2.920 6.717 1.00 0.00 C ATOM 296 O ARG A 21 3.529 -2.545 5.565 1.00 0.00 O ATOM 297 CB ARG A 21 5.914 -3.551 6.371 1.00 0.00 C ATOM 298 CG ARG A 21 7.130 -4.208 7.026 1.00 0.00 C ATOM 299 CD ARG A 21 8.409 -3.539 6.517 1.00 0.00 C ATOM 300 NE ARG A 21 8.961 -4.327 5.379 1.00 0.00 N ATOM 301 CZ ARG A 21 9.849 -3.793 4.582 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.794 -3.039 5.073 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.790 -4.015 3.297 1.00 0.00 N ATOM 0 H ARG A 21 3.478 -5.325 6.819 1.00 0.00 H new ATOM 0 HA ARG A 21 5.005 -3.268 8.270 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.699 -4.030 5.416 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.123 -2.502 6.162 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.066 -4.116 8.110 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.148 -5.273 6.797 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.197 -2.519 6.198 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.144 -3.475 7.320 1.00 0.00 H new ATOM 0 HE ARG A 21 8.646 -5.284 5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.839 -2.867 6.077 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.488 -2.622 4.452 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.051 -4.605 2.915 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.483 -3.598 2.675 1.00 0.00 H new ATOM 317 N PRO A 22 2.503 -2.783 7.539 1.00 0.00 N ATOM 318 CA PRO A 22 1.214 -2.164 7.161 1.00 0.00 C ATOM 319 C PRO A 22 1.314 -0.709 6.766 1.00 0.00 C ATOM 320 O PRO A 22 1.890 0.082 7.454 1.00 0.00 O ATOM 321 CB PRO A 22 0.360 -2.300 8.430 1.00 0.00 C ATOM 322 CG PRO A 22 1.342 -2.535 9.592 1.00 0.00 C ATOM 323 CD PRO A 22 2.579 -3.187 8.962 1.00 0.00 C ATOM 0 HA PRO A 22 0.804 -2.654 6.278 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.232 -1.400 8.598 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.340 -3.130 8.340 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.601 -1.597 10.082 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.903 -3.181 10.352 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.499 -2.835 9.429 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.560 -4.271 9.072 1.00 0.00 H new ATOM 331 N LEU A 23 0.706 -0.346 5.675 1.00 0.00 N ATOM 332 CA LEU A 23 0.710 1.072 5.277 1.00 0.00 C ATOM 333 C LEU A 23 -0.742 1.565 5.439 1.00 0.00 C ATOM 334 O LEU A 23 -1.646 0.762 5.507 1.00 0.00 O ATOM 335 CB LEU A 23 1.199 1.143 3.831 1.00 0.00 C ATOM 336 CG LEU A 23 2.652 0.669 3.796 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.696 -0.788 3.359 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.452 1.502 2.808 1.00 0.00 C ATOM 0 H LEU A 23 0.208 -0.975 5.046 1.00 0.00 H new ATOM 0 HA LEU A 23 1.367 1.700 5.878 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.579 0.517 3.189 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.122 2.162 3.453 1.00 0.00 H new ATOM 0 HG LEU A 23 3.082 0.777 4.792 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.731 -1.129 3.333 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.131 -1.397 4.065 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.258 -0.883 2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.485 1.155 2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.020 1.400 1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.426 2.549 3.110 1.00 0.00 H new ATOM 350 N CYS A 24 -1.005 2.848 5.522 1.00 0.00 N ATOM 351 CA CYS A 24 -2.442 3.276 5.696 1.00 0.00 C ATOM 352 C CYS A 24 -2.897 4.151 4.522 1.00 0.00 C ATOM 353 O CYS A 24 -2.179 5.015 4.068 1.00 0.00 O ATOM 354 CB CYS A 24 -2.595 4.072 6.988 1.00 0.00 C ATOM 355 SG CYS A 24 -4.267 4.761 7.087 1.00 0.00 S ATOM 0 H CYS A 24 -0.317 3.600 5.479 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.058 2.378 5.734 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.405 3.429 7.847 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.858 4.874 7.021 1.00 0.00 H new ATOM 360 N GLY A 25 -4.090 3.924 4.022 1.00 0.00 N ATOM 361 CA GLY A 25 -4.609 4.728 2.866 1.00 0.00 C ATOM 362 C GLY A 25 -5.494 5.878 3.333 1.00 0.00 C ATOM 363 O GLY A 25 -5.948 5.916 4.459 1.00 0.00 O ATOM 0 H GLY A 25 -4.732 3.211 4.368 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.771 5.123 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.176 4.080 2.197 1.00 0.00 H new ATOM 367 N SER A 26 -5.741 6.819 2.460 1.00 0.00 N ATOM 368 CA SER A 26 -6.604 7.977 2.834 1.00 0.00 C ATOM 369 C SER A 26 -8.031 7.475 3.043 1.00 0.00 C ATOM 370 O SER A 26 -8.781 8.013 3.832 1.00 0.00 O ATOM 371 CB SER A 26 -6.583 9.031 1.723 1.00 0.00 C ATOM 372 OG SER A 26 -7.291 10.184 2.156 1.00 0.00 O ATOM 0 H SER A 26 -5.383 6.835 1.505 1.00 0.00 H new ATOM 0 HA SER A 26 -6.230 8.432 3.751 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.555 9.294 1.475 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.037 8.630 0.817 1.00 0.00 H new ATOM 0 HG SER A 26 -7.278 10.861 1.448 1.00 0.00 H new ATOM 378 N ASP A 27 -8.404 6.429 2.354 1.00 0.00 N ATOM 379 CA ASP A 27 -9.774 5.872 2.529 1.00 0.00 C ATOM 380 C ASP A 27 -9.955 5.461 3.992 1.00 0.00 C ATOM 381 O ASP A 27 -11.057 5.225 4.446 1.00 0.00 O ATOM 382 CB ASP A 27 -9.951 4.646 1.629 1.00 0.00 C ATOM 383 CG ASP A 27 -8.719 3.745 1.739 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.842 4.065 2.524 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.674 2.749 1.036 1.00 0.00 O ATOM 0 H ASP A 27 -7.818 5.938 1.679 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.516 6.623 2.258 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.845 4.094 1.921 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.094 4.959 0.595 1.00 0.00 H new ATOM 390 N ASN A 28 -8.870 5.378 4.723 1.00 0.00 N ATOM 391 CA ASN A 28 -8.929 4.993 6.164 1.00 0.00 C ATOM 392 C ASN A 28 -8.836 3.478 6.298 1.00 0.00 C ATOM 393 O ASN A 28 -9.023 2.926 7.364 1.00 0.00 O ATOM 394 CB ASN A 28 -10.229 5.491 6.800 1.00 0.00 C ATOM 395 CG ASN A 28 -10.080 5.512 8.321 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.378 6.344 8.861 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.712 4.625 9.040 1.00 0.00 N ATOM 0 H ASN A 28 -7.930 5.565 4.373 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.088 5.454 6.682 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.466 6.490 6.434 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.057 4.842 6.514 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.617 4.630 10.056 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.301 3.927 8.586 1.00 0.00 H new ATOM 404 N LYS A 29 -8.524 2.800 5.232 1.00 0.00 N ATOM 405 CA LYS A 29 -8.394 1.333 5.308 1.00 0.00 C ATOM 406 C LYS A 29 -6.916 0.985 5.420 1.00 0.00 C ATOM 407 O LYS A 29 -6.101 1.402 4.619 1.00 0.00 O ATOM 408 CB LYS A 29 -8.965 0.698 4.047 1.00 0.00 C ATOM 409 CG LYS A 29 -8.966 -0.813 4.228 1.00 0.00 C ATOM 410 CD LYS A 29 -9.810 -1.468 3.134 1.00 0.00 C ATOM 411 CE LYS A 29 -8.899 -2.244 2.181 1.00 0.00 C ATOM 412 NZ LYS A 29 -8.340 -1.311 1.160 1.00 0.00 N ATOM 0 H LYS A 29 -8.354 3.205 4.312 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.939 0.958 6.174 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.977 1.059 3.866 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.367 0.976 3.179 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.945 -1.193 4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.364 -1.070 5.210 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.544 -2.139 3.579 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.365 -0.708 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.091 -2.718 2.738 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.460 -3.041 1.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.720 -1.837 0.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.118 -0.879 0.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.791 -0.566 1.634 1.00 0.00 H new ATOM 426 N THR A 30 -6.562 0.225 6.408 1.00 0.00 N ATOM 427 CA THR A 30 -5.135 -0.154 6.578 1.00 0.00 C ATOM 428 C THR A 30 -4.818 -1.317 5.645 1.00 0.00 C ATOM 429 O THR A 30 -5.510 -2.318 5.631 1.00 0.00 O ATOM 430 CB THR A 30 -4.899 -0.597 8.025 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.995 0.529 8.885 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.509 -1.231 8.162 1.00 0.00 C ATOM 0 H THR A 30 -7.199 -0.153 7.109 1.00 0.00 H new ATOM 0 HA THR A 30 -4.496 0.698 6.345 1.00 0.00 H new ATOM 0 HB THR A 30 -5.653 -1.334 8.300 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.136 1.338 8.350 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.351 -1.542 9.195 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.439 -2.099 7.506 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.748 -0.503 7.882 1.00 0.00 H new ATOM 440 N TYR A 31 -3.768 -1.217 4.886 1.00 0.00 N ATOM 441 CA TYR A 31 -3.413 -2.342 3.989 1.00 0.00 C ATOM 442 C TYR A 31 -2.349 -3.192 4.700 1.00 0.00 C ATOM 443 O TYR A 31 -1.447 -2.675 5.332 1.00 0.00 O ATOM 444 CB TYR A 31 -2.900 -1.836 2.636 1.00 0.00 C ATOM 445 CG TYR A 31 -2.844 -0.329 2.571 1.00 0.00 C ATOM 446 CD1 TYR A 31 -1.699 0.284 2.990 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.888 0.435 2.013 1.00 0.00 C ATOM 448 CE1 TYR A 31 -1.565 1.674 2.875 1.00 0.00 C ATOM 449 CE2 TYR A 31 -3.747 1.818 1.877 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.580 2.434 2.316 1.00 0.00 C ATOM 451 OH TYR A 31 -2.395 3.782 2.137 1.00 0.00 O ATOM 0 H TYR A 31 -3.145 -0.411 4.848 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.298 -2.944 3.781 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.905 -2.242 2.452 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.548 -2.208 1.842 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.896 -0.303 3.411 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.798 -0.049 1.690 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.664 2.157 3.225 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.538 2.405 1.434 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.862 3.935 1.329 1.00 0.00 H new ATOM 461 N GLY A 32 -2.486 -4.496 4.643 1.00 0.00 N ATOM 462 CA GLY A 32 -1.538 -5.400 5.359 1.00 0.00 C ATOM 463 C GLY A 32 -0.098 -4.899 5.272 1.00 0.00 C ATOM 464 O GLY A 32 0.640 -4.952 6.237 1.00 0.00 O ATOM 0 H GLY A 32 -3.223 -4.974 4.125 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.832 -5.479 6.406 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.600 -6.402 4.934 1.00 0.00 H new ATOM 468 N ASN A 33 0.331 -4.447 4.135 1.00 0.00 N ATOM 469 CA ASN A 33 1.731 -3.994 4.025 1.00 0.00 C ATOM 470 C ASN A 33 1.956 -3.339 2.671 1.00 0.00 C ATOM 471 O ASN A 33 1.065 -2.731 2.113 1.00 0.00 O ATOM 472 CB ASN A 33 2.649 -5.207 4.182 1.00 0.00 C ATOM 473 CG ASN A 33 2.342 -6.206 3.068 1.00 0.00 C ATOM 474 OD1 ASN A 33 2.069 -5.822 1.947 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.373 -7.479 3.331 1.00 0.00 N ATOM 0 H ASN A 33 -0.225 -4.373 3.283 1.00 0.00 H new ATOM 0 HA ASN A 33 1.950 -3.263 4.803 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.693 -4.898 4.134 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.498 -5.671 5.157 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.168 -8.157 2.597 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.602 -7.800 4.272 1.00 0.00 H new ATOM 482 N LYS A 34 3.145 -3.423 2.149 1.00 0.00 N ATOM 483 CA LYS A 34 3.415 -2.763 0.849 1.00 0.00 C ATOM 484 C LYS A 34 2.480 -3.330 -0.227 1.00 0.00 C ATOM 485 O LYS A 34 1.670 -2.623 -0.781 1.00 0.00 O ATOM 486 CB LYS A 34 4.878 -2.966 0.431 1.00 0.00 C ATOM 487 CG LYS A 34 5.408 -4.301 0.965 1.00 0.00 C ATOM 488 CD LYS A 34 6.401 -4.893 -0.038 1.00 0.00 C ATOM 489 CE LYS A 34 5.713 -5.076 -1.392 1.00 0.00 C ATOM 490 NZ LYS A 34 6.479 -6.060 -2.209 1.00 0.00 N ATOM 0 H LYS A 34 3.935 -3.917 2.564 1.00 0.00 H new ATOM 0 HA LYS A 34 3.233 -1.694 0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.958 -2.945 -0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.488 -2.147 0.812 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.894 -4.152 1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.582 -4.994 1.128 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.264 -4.235 -0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.773 -5.851 0.325 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.690 -5.424 -1.248 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.654 -4.121 -1.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.012 -6.185 -3.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.447 -5.710 -2.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.513 -6.973 -1.711 1.00 0.00 H new ATOM 504 N CYS A 35 2.581 -4.597 -0.528 1.00 0.00 N ATOM 505 CA CYS A 35 1.691 -5.192 -1.560 1.00 0.00 C ATOM 506 C CYS A 35 0.232 -4.893 -1.206 1.00 0.00 C ATOM 507 O CYS A 35 -0.495 -4.305 -1.983 1.00 0.00 O ATOM 508 CB CYS A 35 1.910 -6.705 -1.593 1.00 0.00 C ATOM 509 SG CYS A 35 1.130 -7.403 -3.068 1.00 0.00 S ATOM 0 H CYS A 35 3.244 -5.245 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 35 1.919 -4.766 -2.537 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.977 -6.928 -1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.490 -7.162 -0.697 1.00 0.00 H new ATOM 514 N ASN A 36 -0.208 -5.287 -0.037 1.00 0.00 N ATOM 515 CA ASN A 36 -1.625 -5.010 0.349 1.00 0.00 C ATOM 516 C ASN A 36 -1.905 -3.527 0.159 1.00 0.00 C ATOM 517 O ASN A 36 -3.035 -3.112 0.006 1.00 0.00 O ATOM 518 CB ASN A 36 -1.873 -5.354 1.825 1.00 0.00 C ATOM 519 CG ASN A 36 -0.994 -6.538 2.250 1.00 0.00 C ATOM 520 OD1 ASN A 36 -0.350 -6.510 3.274 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.953 -7.590 1.499 1.00 0.00 N ATOM 0 H ASN A 36 0.347 -5.784 0.660 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.276 -5.621 -0.276 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.655 -4.488 2.449 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.924 -5.599 1.977 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.380 -8.389 1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.493 -7.621 0.634 1.00 0.00 H new ATOM 528 N PHE A 37 -0.885 -2.717 0.199 1.00 0.00 N ATOM 529 CA PHE A 37 -1.108 -1.258 0.054 1.00 0.00 C ATOM 530 C PHE A 37 -1.334 -0.871 -1.396 1.00 0.00 C ATOM 531 O PHE A 37 -2.379 -0.383 -1.770 1.00 0.00 O ATOM 532 CB PHE A 37 0.085 -0.451 0.588 1.00 0.00 C ATOM 533 CG PHE A 37 -0.094 0.976 0.154 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.376 1.489 0.137 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.985 1.765 -0.223 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.616 2.802 -0.246 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.766 3.097 -0.618 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.541 3.619 -0.627 1.00 0.00 C ATOM 0 H PHE A 37 0.086 -3.002 0.325 1.00 0.00 H new ATOM 0 HA PHE A 37 -1.999 -1.025 0.638 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.134 -0.516 1.675 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.022 -0.853 0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.205 0.859 0.426 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.986 1.358 -0.213 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.623 3.192 -0.251 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.599 3.718 -0.914 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.715 4.642 -0.925 1.00 0.00 H new ATOM 548 N CYS A 38 -0.338 -1.017 -2.188 1.00 0.00 N ATOM 549 CA CYS A 38 -0.465 -0.613 -3.606 1.00 0.00 C ATOM 550 C CYS A 38 -1.726 -1.233 -4.204 1.00 0.00 C ATOM 551 O CYS A 38 -2.477 -0.569 -4.874 1.00 0.00 O ATOM 552 CB CYS A 38 0.751 -1.055 -4.410 1.00 0.00 C ATOM 553 SG CYS A 38 0.466 -0.608 -6.127 1.00 0.00 S ATOM 0 H CYS A 38 0.569 -1.400 -1.922 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.530 0.474 -3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.653 -0.573 -4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.901 -2.130 -4.315 1.00 0.00 H new ATOM 558 N ASN A 39 -1.986 -2.491 -3.963 1.00 0.00 N ATOM 559 CA ASN A 39 -3.225 -3.091 -4.521 1.00 0.00 C ATOM 560 C ASN A 39 -4.379 -2.144 -4.188 1.00 0.00 C ATOM 561 O ASN A 39 -5.300 -1.952 -4.957 1.00 0.00 O ATOM 562 CB ASN A 39 -3.452 -4.453 -3.872 1.00 0.00 C ATOM 563 CG ASN A 39 -2.902 -5.545 -4.779 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.239 -5.613 -5.944 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.064 -6.412 -4.291 1.00 0.00 N ATOM 0 H ASN A 39 -1.401 -3.119 -3.411 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.152 -3.229 -5.600 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -2.960 -4.491 -2.900 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.516 -4.612 -3.698 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.689 -7.150 -4.887 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.782 -6.354 -3.313 1.00 0.00 H new ATOM 572 N ALA A 40 -4.305 -1.529 -3.041 1.00 0.00 N ATOM 573 CA ALA A 40 -5.348 -0.554 -2.625 1.00 0.00 C ATOM 574 C ALA A 40 -5.348 0.601 -3.628 1.00 0.00 C ATOM 575 O ALA A 40 -6.381 1.038 -4.086 1.00 0.00 O ATOM 576 CB ALA A 40 -5.016 -0.025 -1.221 1.00 0.00 C ATOM 0 H ALA A 40 -3.554 -1.664 -2.365 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.329 -1.028 -2.602 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.778 0.690 -0.912 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.991 -0.856 -0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.043 0.466 -1.238 1.00 0.00 H new ATOM 582 N VAL A 41 -4.185 1.087 -3.971 1.00 0.00 N ATOM 583 CA VAL A 41 -4.084 2.206 -4.957 1.00 0.00 C ATOM 584 C VAL A 41 -4.635 1.750 -6.313 1.00 0.00 C ATOM 585 O VAL A 41 -5.561 2.319 -6.848 1.00 0.00 O ATOM 586 CB VAL A 41 -2.610 2.579 -5.136 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.484 3.756 -6.106 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.015 2.958 -3.782 1.00 0.00 C ATOM 0 H VAL A 41 -3.292 0.755 -3.608 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.655 3.060 -4.593 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.069 1.725 -5.544 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.432 4.016 -6.228 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.904 3.477 -7.073 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.026 4.614 -5.709 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.965 3.224 -3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.558 3.809 -3.371 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.096 2.112 -3.099 1.00 0.00 H new ATOM 598 N VAL A 42 -4.048 0.734 -6.877 1.00 0.00 N ATOM 599 CA VAL A 42 -4.503 0.228 -8.198 1.00 0.00 C ATOM 600 C VAL A 42 -6.019 -0.023 -8.181 1.00 0.00 C ATOM 601 O VAL A 42 -6.676 0.051 -9.200 1.00 0.00 O ATOM 602 CB VAL A 42 -3.771 -1.090 -8.505 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.283 -0.969 -8.161 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.367 -2.214 -7.669 1.00 0.00 C ATOM 0 H VAL A 42 -3.261 0.226 -6.472 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.279 0.971 -8.964 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.885 -1.305 -9.567 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.780 -1.910 -8.384 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.837 -0.170 -8.753 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.172 -0.741 -7.101 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.847 -3.146 -7.889 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.257 -1.978 -6.611 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.425 -2.324 -7.908 1.00 0.00 H new ATOM 614 N GLU A 43 -6.584 -0.333 -7.039 1.00 0.00 N ATOM 615 CA GLU A 43 -8.046 -0.598 -6.982 1.00 0.00 C ATOM 616 C GLU A 43 -8.785 0.697 -6.664 1.00 0.00 C ATOM 617 O GLU A 43 -9.968 0.832 -6.908 1.00 0.00 O ATOM 618 CB GLU A 43 -8.326 -1.632 -5.891 1.00 0.00 C ATOM 619 CG GLU A 43 -9.410 -2.592 -6.370 1.00 0.00 C ATOM 620 CD GLU A 43 -10.716 -1.823 -6.577 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.893 -1.275 -7.652 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.516 -1.795 -5.657 1.00 0.00 O ATOM 0 H GLU A 43 -6.093 -0.413 -6.149 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.389 -0.980 -7.943 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.416 -2.183 -5.654 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.645 -1.134 -4.975 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.104 -3.068 -7.302 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.556 -3.387 -5.639 1.00 0.00 H new ATOM 629 N SER A 44 -8.091 1.645 -6.111 1.00 0.00 N ATOM 630 CA SER A 44 -8.737 2.938 -5.759 1.00 0.00 C ATOM 631 C SER A 44 -8.482 3.965 -6.863 1.00 0.00 C ATOM 632 O SER A 44 -8.764 5.135 -6.704 1.00 0.00 O ATOM 633 CB SER A 44 -8.161 3.457 -4.440 1.00 0.00 C ATOM 634 OG SER A 44 -8.797 4.681 -4.099 1.00 0.00 O ATOM 0 H SER A 44 -7.098 1.582 -5.885 1.00 0.00 H new ATOM 0 HA SER A 44 -9.811 2.782 -5.653 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.313 2.722 -3.649 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.085 3.607 -4.533 1.00 0.00 H new ATOM 0 HG SER A 44 -8.927 5.219 -4.908 1.00 0.00 H new ATOM 640 N ASN A 45 -7.953 3.541 -7.979 1.00 0.00 N ATOM 641 CA ASN A 45 -7.680 4.495 -9.087 1.00 0.00 C ATOM 642 C ASN A 45 -6.654 5.537 -8.627 1.00 0.00 C ATOM 643 O ASN A 45 -6.598 6.639 -9.135 1.00 0.00 O ATOM 644 CB ASN A 45 -8.980 5.186 -9.493 1.00 0.00 C ATOM 645 CG ASN A 45 -9.873 4.196 -10.245 1.00 0.00 C ATOM 646 OD1 ASN A 45 -10.406 3.275 -9.658 1.00 0.00 O ATOM 647 ND2 ASN A 45 -10.059 4.345 -11.528 1.00 0.00 N ATOM 0 H ASN A 45 -7.698 2.572 -8.170 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.278 3.955 -9.944 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.497 5.559 -8.609 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.764 6.048 -10.124 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.651 3.689 -12.037 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.612 5.118 -12.022 1.00 0.00 H new ATOM 654 N GLY A 46 -5.839 5.185 -7.671 1.00 0.00 N ATOM 655 CA GLY A 46 -4.802 6.132 -7.165 1.00 0.00 C ATOM 656 C GLY A 46 -5.462 7.292 -6.424 1.00 0.00 C ATOM 657 O GLY A 46 -4.868 8.332 -6.220 1.00 0.00 O ATOM 0 H GLY A 46 -5.846 4.273 -7.214 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.116 5.609 -6.499 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.210 6.513 -7.997 1.00 0.00 H new ATOM 661 N THR A 47 -6.674 7.107 -5.990 1.00 0.00 N ATOM 662 CA THR A 47 -7.366 8.177 -5.226 1.00 0.00 C ATOM 663 C THR A 47 -7.351 7.785 -3.749 1.00 0.00 C ATOM 664 O THR A 47 -8.098 8.302 -2.942 1.00 0.00 O ATOM 665 CB THR A 47 -8.812 8.307 -5.713 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.634 7.389 -5.004 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.873 8.001 -7.210 1.00 0.00 C ATOM 0 H THR A 47 -7.218 6.256 -6.132 1.00 0.00 H new ATOM 0 HA THR A 47 -6.863 9.133 -5.370 1.00 0.00 H new ATOM 0 HB THR A 47 -9.168 9.322 -5.536 1.00 0.00 H new ATOM 0 HG1 THR A 47 -10.560 7.472 -5.314 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.902 8.093 -7.559 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.242 8.706 -7.751 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.519 6.986 -7.389 1.00 0.00 H new ATOM 675 N LEU A 48 -6.498 6.858 -3.397 1.00 0.00 N ATOM 676 CA LEU A 48 -6.415 6.401 -1.986 1.00 0.00 C ATOM 677 C LEU A 48 -5.315 7.191 -1.269 1.00 0.00 C ATOM 678 O LEU A 48 -5.509 7.719 -0.200 1.00 0.00 O ATOM 679 CB LEU A 48 -6.126 4.878 -1.988 1.00 0.00 C ATOM 680 CG LEU A 48 -4.724 4.553 -1.447 1.00 0.00 C ATOM 681 CD1 LEU A 48 -4.688 4.786 0.062 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.393 3.092 -1.746 1.00 0.00 C ATOM 0 H LEU A 48 -5.851 6.396 -4.036 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.350 6.577 -1.454 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.875 4.367 -1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.220 4.493 -3.003 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.990 5.200 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.693 4.555 0.442 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.925 5.828 0.275 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.421 4.141 0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.399 2.858 -1.364 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.128 2.447 -1.265 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.415 2.927 -2.823 1.00 0.00 H new ATOM 694 N THR A 49 -4.178 7.273 -1.877 1.00 0.00 N ATOM 695 CA THR A 49 -3.025 8.007 -1.303 1.00 0.00 C ATOM 696 C THR A 49 -2.725 7.553 0.120 1.00 0.00 C ATOM 697 O THR A 49 -3.557 7.588 1.001 1.00 0.00 O ATOM 698 CB THR A 49 -3.300 9.497 -1.309 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.538 9.766 -0.666 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.343 9.992 -2.749 1.00 0.00 C ATOM 0 H THR A 49 -3.990 6.846 -2.784 1.00 0.00 H new ATOM 0 HA THR A 49 -2.155 7.790 -1.923 1.00 0.00 H new ATOM 0 HB THR A 49 -2.507 10.015 -0.769 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.791 9.000 -0.110 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.541 11.064 -2.760 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.385 9.795 -3.230 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.134 9.472 -3.289 1.00 0.00 H new ATOM 708 N LEU A 50 -1.513 7.156 0.342 1.00 0.00 N ATOM 709 CA LEU A 50 -1.088 6.713 1.685 1.00 0.00 C ATOM 710 C LEU A 50 -1.077 7.934 2.611 1.00 0.00 C ATOM 711 O LEU A 50 -0.962 9.057 2.163 1.00 0.00 O ATOM 712 CB LEU A 50 0.321 6.132 1.543 1.00 0.00 C ATOM 713 CG LEU A 50 1.021 6.038 2.894 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.549 4.780 3.618 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.525 5.959 2.651 1.00 0.00 C ATOM 0 H LEU A 50 -0.782 7.120 -0.369 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.758 5.962 2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.264 5.142 1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.908 6.757 0.870 1.00 0.00 H new ATOM 0 HG LEU A 50 0.788 6.910 3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.047 4.708 4.585 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.529 4.830 3.768 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.792 3.903 3.019 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.045 5.891 3.607 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.751 5.077 2.052 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.855 6.852 2.121 1.00 0.00 H new ATOM 727 N SER A 51 -1.179 7.730 3.891 1.00 0.00 N ATOM 728 CA SER A 51 -1.155 8.883 4.831 1.00 0.00 C ATOM 729 C SER A 51 0.101 8.766 5.690 1.00 0.00 C ATOM 730 O SER A 51 0.558 9.724 6.282 1.00 0.00 O ATOM 731 CB SER A 51 -2.392 8.862 5.740 1.00 0.00 C ATOM 732 OG SER A 51 -2.893 10.184 5.884 1.00 0.00 O ATOM 0 H SER A 51 -1.278 6.814 4.329 1.00 0.00 H new ATOM 0 HA SER A 51 -1.156 9.816 4.267 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.159 8.215 5.315 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.133 8.451 6.716 1.00 0.00 H new ATOM 0 HG SER A 51 -3.684 10.173 6.463 1.00 0.00 H new ATOM 738 N HIS A 52 0.654 7.586 5.765 1.00 0.00 N ATOM 739 CA HIS A 52 1.871 7.370 6.583 1.00 0.00 C ATOM 740 C HIS A 52 2.192 5.879 6.606 1.00 0.00 C ATOM 741 O HIS A 52 1.350 5.042 6.326 1.00 0.00 O ATOM 742 CB HIS A 52 1.602 7.819 8.014 1.00 0.00 C ATOM 743 CG HIS A 52 0.501 6.961 8.569 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.457 6.567 9.897 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.587 6.382 7.969 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.627 5.781 10.047 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.297 5.639 8.906 1.00 0.00 N ATOM 0 H HIS A 52 0.306 6.755 5.286 1.00 0.00 H new ATOM 0 HA HIS A 52 2.700 7.936 6.159 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.503 7.722 8.620 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.314 8.870 8.036 1.00 0.00 H new ATOM 0 HD1 HIS A 52 1.122 6.824 10.626 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.852 6.487 6.927 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.917 5.322 10.980 1.00 0.00 H new ATOM 755 N PHE A 53 3.394 5.541 6.960 1.00 0.00 N ATOM 756 CA PHE A 53 3.771 4.107 7.029 1.00 0.00 C ATOM 757 C PHE A 53 3.152 3.486 8.281 1.00 0.00 C ATOM 758 O PHE A 53 2.944 4.142 9.282 1.00 0.00 O ATOM 759 CB PHE A 53 5.292 3.974 7.085 1.00 0.00 C ATOM 760 CG PHE A 53 5.852 4.221 5.708 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.726 5.486 5.129 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.490 3.189 5.010 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.238 5.723 3.850 1.00 0.00 C ATOM 764 CE2 PHE A 53 7.003 3.425 3.729 1.00 0.00 C ATOM 765 CZ PHE A 53 6.877 4.693 3.149 1.00 0.00 C ATOM 0 H PHE A 53 4.135 6.197 7.206 1.00 0.00 H new ATOM 0 HA PHE A 53 3.403 3.590 6.143 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.707 4.689 7.795 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.571 2.980 7.433 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.233 6.281 5.669 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.586 2.212 5.459 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.141 6.701 3.402 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.495 2.630 3.189 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.273 4.877 2.161 1.00 0.00 H new ATOM 775 N GLY A 54 2.856 2.224 8.221 1.00 0.00 N ATOM 776 CA GLY A 54 2.242 1.529 9.395 1.00 0.00 C ATOM 777 C GLY A 54 0.722 1.469 9.223 1.00 0.00 C ATOM 778 O GLY A 54 0.195 1.732 8.161 1.00 0.00 O ATOM 0 H GLY A 54 3.012 1.632 7.405 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.647 0.521 9.486 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.493 2.058 10.315 1.00 0.00 H new ATOM 782 N LYS A 55 0.013 1.138 10.266 1.00 0.00 N ATOM 783 CA LYS A 55 -1.472 1.075 10.172 1.00 0.00 C ATOM 784 C LYS A 55 -2.055 2.445 10.527 1.00 0.00 C ATOM 785 O LYS A 55 -1.420 3.250 11.179 1.00 0.00 O ATOM 786 CB LYS A 55 -2.015 0.026 11.149 1.00 0.00 C ATOM 787 CG LYS A 55 -0.943 -1.031 11.427 1.00 0.00 C ATOM 788 CD LYS A 55 -1.610 -2.376 11.715 1.00 0.00 C ATOM 789 CE LYS A 55 -2.748 -2.182 12.721 1.00 0.00 C ATOM 790 NZ LYS A 55 -3.212 -3.511 13.208 1.00 0.00 N ATOM 0 H LYS A 55 0.399 0.908 11.182 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.757 0.799 9.157 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.316 0.505 12.081 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.904 -0.446 10.732 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.276 -1.121 10.570 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.331 -0.728 12.277 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.997 -2.806 10.791 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.877 -3.079 12.111 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.407 -1.574 13.559 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.574 -1.646 12.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.985 -3.380 13.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.553 -4.076 12.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -2.423 -4.007 13.669 1.00 0.00 H new ATOM 804 N CYS A 56 -3.258 2.717 10.104 1.00 0.00 N ATOM 805 CA CYS A 56 -3.878 4.035 10.419 1.00 0.00 C ATOM 806 C CYS A 56 -3.932 4.222 11.937 1.00 0.00 C ATOM 807 O CYS A 56 -3.182 5.041 12.440 1.00 0.00 O ATOM 808 CB CYS A 56 -5.298 4.085 9.849 1.00 0.00 C ATOM 809 SG CYS A 56 -5.304 3.408 8.168 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.723 3.542 12.570 1.00 0.00 O ATOM 0 H CYS A 56 -3.839 2.084 9.554 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.281 4.831 9.974 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.976 3.514 10.484 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.660 5.113 9.839 1.00 0.00 H new