USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 304 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 17 THR OG1 : rot 180:sc= 0.0125 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.753 K(o=-0.74,f=-4.9!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 39:sc= -2.25! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.373 X(o=-0.37,f=-0.62) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 90:sc= 0.231 USER MOD Single : A 31 TYR OH : rot 150:sc= -2.36 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0.286 X(o=0.29,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.829 K(o=-0.83,f=-3.5!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.6!) USER MOD Single : A 47 THR OG1 : rot -103:sc= 1.24 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0019 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -0.2 K(o=-0.2,f=-0.78) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.829 1.496 4.879 1.00 0.00 N ATOM 66 CA VAL A 6 -4.834 0.525 5.300 1.00 0.00 C ATOM 67 C VAL A 6 -3.740 1.236 6.099 1.00 0.00 C ATOM 68 O VAL A 6 -3.449 2.406 5.854 1.00 0.00 O ATOM 69 CB VAL A 6 -4.292 -0.228 4.083 1.00 0.00 C ATOM 70 CG1 VAL A 6 -3.185 -1.203 4.489 1.00 0.00 C ATOM 71 CG2 VAL A 6 -5.417 -0.955 3.342 1.00 0.00 C ATOM 0 HA VAL A 6 -5.282 -0.222 5.956 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.860 0.505 3.402 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.818 -1.725 3.605 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.366 -0.652 4.951 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.581 -1.928 5.200 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.005 -1.482 2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.891 -1.671 4.013 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.157 -0.230 3.003 1.00 0.00 H new ATOM 81 N ASP A 7 -3.163 0.499 7.036 1.00 0.00 N ATOM 82 CA ASP A 7 -2.106 1.044 7.872 1.00 0.00 C ATOM 83 C ASP A 7 -0.755 0.815 7.194 1.00 0.00 C ATOM 84 O ASP A 7 -0.423 -0.312 6.830 1.00 0.00 O ATOM 85 CB ASP A 7 -2.074 0.354 9.237 1.00 0.00 C ATOM 86 CG ASP A 7 -0.983 0.853 10.188 1.00 0.00 C ATOM 87 OD1 ASP A 7 0.163 1.088 9.778 1.00 0.00 O ATOM 88 OD2 ASP A 7 -1.354 1.000 11.414 1.00 0.00 O ATOM 0 H ASP A 7 -3.407 -0.471 7.235 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.299 2.108 8.010 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.043 0.488 9.718 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.939 -0.717 9.083 1.00 0.00 H new ATOM 93 N CYS A 8 -0.013 1.902 7.044 1.00 0.00 N ATOM 94 CA CYS A 8 1.296 1.833 6.415 1.00 0.00 C ATOM 95 C CYS A 8 2.169 2.944 7.002 1.00 0.00 C ATOM 96 O CYS A 8 2.571 3.863 6.290 1.00 0.00 O ATOM 97 CB CYS A 8 1.197 1.930 4.892 1.00 0.00 C ATOM 98 SG CYS A 8 0.310 0.543 4.092 1.00 0.00 S ATOM 0 H CYS A 8 -0.292 2.835 7.347 1.00 0.00 H new ATOM 0 HA CYS A 8 1.752 0.865 6.623 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.695 2.862 4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.204 1.985 4.479 1.00 0.00 H new ATOM 102 N SER A 9 2.437 2.824 8.294 1.00 0.00 N ATOM 103 CA SER A 9 3.255 3.807 8.984 1.00 0.00 C ATOM 104 C SER A 9 4.178 3.108 9.985 1.00 0.00 C ATOM 105 O SER A 9 4.335 3.569 11.115 1.00 0.00 O ATOM 106 CB SER A 9 2.385 4.844 9.698 1.00 0.00 C ATOM 107 OG SER A 9 2.877 6.168 9.517 1.00 0.00 O ATOM 0 H SER A 9 2.102 2.060 8.881 1.00 0.00 H new ATOM 0 HA SER A 9 3.861 4.329 8.244 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.364 4.782 9.321 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.347 4.614 10.763 1.00 0.00 H new ATOM 0 HG SER A 9 2.294 6.801 9.986 1.00 0.00 H new ATOM 112 N GLU A 10 4.764 2.010 9.534 1.00 0.00 N ATOM 113 CA GLU A 10 5.667 1.244 10.377 1.00 0.00 C ATOM 114 C GLU A 10 6.552 0.337 9.519 1.00 0.00 C ATOM 115 O GLU A 10 7.017 -0.703 9.984 1.00 0.00 O ATOM 116 CB GLU A 10 4.891 0.431 11.415 1.00 0.00 C ATOM 117 CG GLU A 10 3.493 0.079 10.902 1.00 0.00 C ATOM 118 CD GLU A 10 3.570 -0.711 9.594 1.00 0.00 C ATOM 119 OE1 GLU A 10 3.360 -0.141 8.513 1.00 0.00 O ATOM 120 OE2 GLU A 10 3.863 -1.960 9.727 1.00 0.00 O ATOM 0 H GLU A 10 4.632 1.632 8.596 1.00 0.00 H new ATOM 0 HA GLU A 10 6.309 1.941 10.916 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.437 -0.483 11.649 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.810 1.000 12.341 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.963 -0.506 11.653 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.919 0.992 10.746 1.00 0.00 H new ATOM 126 N TYR A 11 6.759 0.765 8.282 1.00 0.00 N ATOM 127 CA TYR A 11 7.580 0.004 7.355 1.00 0.00 C ATOM 128 C TYR A 11 8.978 0.614 7.235 1.00 0.00 C ATOM 129 O TYR A 11 9.204 1.747 7.658 1.00 0.00 O ATOM 130 CB TYR A 11 6.880 0.096 5.999 1.00 0.00 C ATOM 131 CG TYR A 11 6.233 -1.215 5.543 1.00 0.00 C ATOM 132 CD1 TYR A 11 5.088 -1.671 6.162 1.00 0.00 C ATOM 133 CD2 TYR A 11 6.797 -1.940 4.513 1.00 0.00 C ATOM 134 CE1 TYR A 11 4.480 -2.905 5.733 1.00 0.00 C ATOM 135 CE2 TYR A 11 6.190 -3.174 4.084 1.00 0.00 C ATOM 136 CZ TYR A 11 5.061 -3.595 4.716 1.00 0.00 C ATOM 137 OH TYR A 11 4.488 -4.760 4.311 1.00 0.00 O ATOM 0 H TYR A 11 6.373 1.628 7.900 1.00 0.00 H new ATOM 0 HA TYR A 11 7.694 -1.024 7.698 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.114 0.870 6.049 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.604 0.412 5.248 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.647 -1.103 6.968 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.693 -1.582 4.029 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.583 -3.273 6.209 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.621 -3.751 3.280 1.00 0.00 H new ATOM 0 HH TYR A 11 3.513 -4.667 4.326 1.00 0.00 H new ATOM 146 N PRO A 12 9.905 -0.185 6.641 1.00 0.00 N ATOM 147 CA PRO A 12 9.554 -1.514 6.169 1.00 0.00 C ATOM 148 C PRO A 12 9.410 -2.491 7.337 1.00 0.00 C ATOM 149 O PRO A 12 10.143 -2.401 8.320 1.00 0.00 O ATOM 150 CB PRO A 12 10.668 -1.897 5.209 1.00 0.00 C ATOM 151 CG PRO A 12 11.832 -0.974 5.532 1.00 0.00 C ATOM 152 CD PRO A 12 11.305 0.153 6.405 1.00 0.00 C ATOM 0 HA PRO A 12 8.587 -1.540 5.667 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.951 -2.942 5.336 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.350 -1.777 4.173 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.620 -1.521 6.049 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.268 -0.575 4.616 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.859 0.221 7.341 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.401 1.118 5.907 1.00 0.00 H new ATOM 157 N LYS A 13 8.459 -3.402 7.191 1.00 0.00 N ATOM 158 CA LYS A 13 8.208 -4.394 8.222 1.00 0.00 C ATOM 159 C LYS A 13 9.087 -5.621 7.967 1.00 0.00 C ATOM 160 O LYS A 13 9.398 -5.939 6.820 1.00 0.00 O ATOM 161 CB LYS A 13 6.714 -4.715 8.307 1.00 0.00 C ATOM 162 CG LYS A 13 6.080 -4.055 9.532 1.00 0.00 C ATOM 163 CD LYS A 13 4.874 -4.857 10.024 1.00 0.00 C ATOM 164 CE LYS A 13 5.289 -6.267 10.449 1.00 0.00 C ATOM 165 NZ LYS A 13 4.990 -6.485 11.882 1.00 0.00 N ATOM 0 H LYS A 13 7.853 -3.474 6.374 1.00 0.00 H new ATOM 0 HA LYS A 13 8.481 -4.002 9.202 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.212 -4.370 7.403 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.573 -5.795 8.357 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.818 -3.976 10.330 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.769 -3.040 9.283 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.409 -4.342 10.865 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.126 -4.917 9.234 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.762 -7.005 9.845 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.354 -6.409 10.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.278 -7.447 12.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.512 -5.792 12.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.969 -6.370 12.045 1.00 0.00 H new ATOM 175 N ASP A 14 9.463 -6.276 9.056 1.00 0.00 N ATOM 176 CA ASP A 14 10.299 -7.461 8.965 1.00 0.00 C ATOM 177 C ASP A 14 9.442 -8.653 8.536 1.00 0.00 C ATOM 178 O ASP A 14 9.408 -9.676 9.219 1.00 0.00 O ATOM 179 CB ASP A 14 10.931 -7.795 10.318 1.00 0.00 C ATOM 180 CG ASP A 14 12.332 -8.405 10.244 1.00 0.00 C ATOM 181 OD1 ASP A 14 12.490 -9.631 10.144 1.00 0.00 O ATOM 182 OD2 ASP A 14 13.300 -7.554 10.295 1.00 0.00 O ATOM 0 H ASP A 14 9.204 -6.008 10.006 1.00 0.00 H new ATOM 0 HA ASP A 14 11.087 -7.262 8.238 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.979 -6.884 10.915 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.277 -8.488 10.847 1.00 0.00 H new ATOM 187 N ALA A 15 8.772 -8.484 7.405 1.00 0.00 N ATOM 188 CA ALA A 15 7.917 -9.533 6.877 1.00 0.00 C ATOM 189 C ALA A 15 6.967 -8.937 5.838 1.00 0.00 C ATOM 190 O ALA A 15 6.367 -7.887 6.070 1.00 0.00 O ATOM 191 CB ALA A 15 7.172 -10.212 8.028 1.00 0.00 C ATOM 0 H ALA A 15 8.804 -7.636 6.840 1.00 0.00 H new ATOM 0 HA ALA A 15 8.512 -10.298 6.378 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.530 -10.999 7.632 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.892 -10.646 8.722 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.562 -9.476 8.551 1.00 0.00 H new ATOM 197 N CYS A 16 6.858 -9.630 4.714 1.00 0.00 N ATOM 198 CA CYS A 16 5.991 -9.182 3.639 1.00 0.00 C ATOM 199 C CYS A 16 4.928 -10.255 3.400 1.00 0.00 C ATOM 200 O CYS A 16 5.017 -11.355 3.944 1.00 0.00 O ATOM 201 CB CYS A 16 6.782 -8.869 2.366 1.00 0.00 C ATOM 202 SG CYS A 16 5.910 -7.802 1.163 1.00 0.00 S ATOM 0 H CYS A 16 7.357 -10.499 4.525 1.00 0.00 H new ATOM 0 HA CYS A 16 5.506 -8.249 3.925 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.718 -8.386 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.041 -9.808 1.876 1.00 0.00 H new ATOM 206 N THR A 17 3.944 -9.898 2.587 1.00 0.00 N ATOM 207 CA THR A 17 2.864 -10.817 2.270 1.00 0.00 C ATOM 208 C THR A 17 3.195 -11.612 1.006 1.00 0.00 C ATOM 209 O THR A 17 3.842 -11.097 0.095 1.00 0.00 O ATOM 210 CB THR A 17 1.571 -10.007 2.157 1.00 0.00 C ATOM 211 OG1 THR A 17 1.820 -9.103 1.084 1.00 0.00 O ATOM 212 CG2 THR A 17 1.344 -9.096 3.366 1.00 0.00 C ATOM 0 H THR A 17 3.872 -8.985 2.138 1.00 0.00 H new ATOM 0 HA THR A 17 2.732 -11.559 3.058 1.00 0.00 H new ATOM 0 HB THR A 17 0.725 -10.686 2.050 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.031 -8.540 0.941 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.413 -8.544 3.236 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.283 -9.701 4.271 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.173 -8.394 3.453 1.00 0.00 H new ATOM 220 N LEU A 18 2.735 -12.855 0.990 1.00 0.00 N ATOM 221 CA LEU A 18 2.974 -13.727 -0.148 1.00 0.00 C ATOM 222 C LEU A 18 1.800 -13.619 -1.123 1.00 0.00 C ATOM 223 O LEU A 18 1.970 -13.800 -2.328 1.00 0.00 O ATOM 224 CB LEU A 18 3.254 -15.156 0.322 1.00 0.00 C ATOM 225 CG LEU A 18 4.549 -15.790 -0.191 1.00 0.00 C ATOM 226 CD1 LEU A 18 5.068 -16.845 0.786 1.00 0.00 C ATOM 227 CD2 LEU A 18 4.362 -16.356 -1.600 1.00 0.00 C ATOM 0 H LEU A 18 2.198 -13.279 1.747 1.00 0.00 H new ATOM 0 HA LEU A 18 3.867 -13.413 -0.688 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.278 -15.161 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.419 -15.787 0.018 1.00 0.00 H new ATOM 0 HG LEU A 18 5.308 -15.010 -0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.989 -17.279 0.397 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.266 -16.380 1.752 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.320 -17.629 0.907 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.297 -16.801 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.582 -17.117 -1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.073 -15.554 -2.279 1.00 0.00 H new ATOM 238 N GLU A 19 0.635 -13.324 -0.566 1.00 0.00 N ATOM 239 CA GLU A 19 -0.567 -13.190 -1.371 1.00 0.00 C ATOM 240 C GLU A 19 -0.477 -11.944 -2.256 1.00 0.00 C ATOM 241 O GLU A 19 0.017 -10.905 -1.821 1.00 0.00 O ATOM 242 CB GLU A 19 -1.817 -13.146 -0.489 1.00 0.00 C ATOM 243 CG GLU A 19 -2.472 -14.526 -0.401 1.00 0.00 C ATOM 244 CD GLU A 19 -1.739 -15.418 0.603 1.00 0.00 C ATOM 245 OE1 GLU A 19 -0.637 -15.071 1.051 1.00 0.00 O ATOM 246 OE2 GLU A 19 -2.357 -16.507 0.917 1.00 0.00 O ATOM 0 H GLU A 19 0.498 -13.174 0.434 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.648 -14.065 -2.015 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.550 -12.801 0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.528 -12.427 -0.895 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.515 -14.419 -0.104 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.467 -14.998 -1.383 1.00 0.00 H new ATOM 252 N TYR A 20 -0.962 -12.090 -3.480 1.00 0.00 N ATOM 253 CA TYR A 20 -0.943 -10.989 -4.428 1.00 0.00 C ATOM 254 C TYR A 20 -2.203 -10.131 -4.299 1.00 0.00 C ATOM 255 O TYR A 20 -3.318 -10.639 -4.399 1.00 0.00 O ATOM 256 CB TYR A 20 -0.917 -11.630 -5.817 1.00 0.00 C ATOM 257 CG TYR A 20 -0.287 -10.750 -6.897 1.00 0.00 C ATOM 258 CD1 TYR A 20 -0.643 -9.420 -7.000 1.00 0.00 C ATOM 259 CD2 TYR A 20 0.638 -11.285 -7.770 1.00 0.00 C ATOM 260 CE1 TYR A 20 -0.049 -8.592 -8.016 1.00 0.00 C ATOM 261 CE2 TYR A 20 1.233 -10.457 -8.787 1.00 0.00 C ATOM 262 CZ TYR A 20 0.860 -9.151 -8.860 1.00 0.00 C ATOM 263 OH TYR A 20 1.421 -8.368 -9.821 1.00 0.00 O ATOM 0 H TYR A 20 -1.370 -12.954 -3.837 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.083 -10.343 -4.249 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.367 -12.569 -5.762 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.937 -11.875 -6.112 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.368 -9.001 -6.318 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.916 -12.326 -7.691 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.319 -7.550 -8.107 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.959 -10.864 -9.476 1.00 0.00 H new ATOM 0 HH TYR A 20 2.052 -8.900 -10.349 1.00 0.00 H new ATOM 272 N ARG A 21 -1.983 -8.844 -4.076 1.00 0.00 N ATOM 273 CA ARG A 21 -3.087 -7.910 -3.932 1.00 0.00 C ATOM 274 C ARG A 21 -2.693 -6.535 -4.474 1.00 0.00 C ATOM 275 O ARG A 21 -2.027 -5.760 -3.788 1.00 0.00 O ATOM 276 CB ARG A 21 -3.504 -7.773 -2.467 1.00 0.00 C ATOM 277 CG ARG A 21 -4.870 -8.417 -2.223 1.00 0.00 C ATOM 278 CD ARG A 21 -4.756 -9.595 -1.253 1.00 0.00 C ATOM 279 NE ARG A 21 -4.905 -10.871 -1.988 1.00 0.00 N ATOM 280 CZ ARG A 21 -5.265 -12.028 -1.417 1.00 0.00 C ATOM 281 NH1 ARG A 21 -5.514 -12.079 -0.102 1.00 0.00 N ATOM 282 NH2 ARG A 21 -5.374 -13.137 -2.162 1.00 0.00 N ATOM 0 H ARG A 21 -1.057 -8.426 -3.991 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.929 -8.301 -4.503 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.757 -8.243 -1.827 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.541 -6.719 -2.193 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.559 -7.675 -1.820 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.289 -8.760 -3.169 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.791 -9.568 -0.747 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.523 -9.518 -0.482 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.722 -10.869 -2.991 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.430 -11.236 0.466 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.788 -12.961 0.331 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.183 -13.100 -3.163 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.648 -14.018 -1.728 1.00 0.00 H new ATOM 293 N PRO A 22 -3.132 -6.264 -5.731 1.00 0.00 N ATOM 294 CA PRO A 22 -2.832 -4.996 -6.373 1.00 0.00 C ATOM 295 C PRO A 22 -3.694 -3.872 -5.794 1.00 0.00 C ATOM 296 O PRO A 22 -4.907 -4.021 -5.659 1.00 0.00 O ATOM 297 CB PRO A 22 -3.084 -5.235 -7.853 1.00 0.00 C ATOM 298 CG PRO A 22 -3.955 -6.477 -7.934 1.00 0.00 C ATOM 299 CD PRO A 22 -3.923 -7.157 -6.574 1.00 0.00 C ATOM 0 HA PRO A 22 -1.805 -4.672 -6.205 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.582 -4.379 -8.307 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.147 -5.380 -8.390 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.977 -6.210 -8.204 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.587 -7.152 -8.707 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.928 -7.291 -6.175 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.470 -8.147 -6.637 1.00 0.00 H new ATOM 304 N LEU A 23 -3.033 -2.771 -5.469 1.00 0.00 N ATOM 305 CA LEU A 23 -3.723 -1.621 -4.907 1.00 0.00 C ATOM 306 C LEU A 23 -3.186 -0.343 -5.554 1.00 0.00 C ATOM 307 O LEU A 23 -2.111 -0.351 -6.153 1.00 0.00 O ATOM 308 CB LEU A 23 -3.621 -1.629 -3.381 1.00 0.00 C ATOM 309 CG LEU A 23 -2.333 -2.215 -2.797 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.229 -1.157 -2.735 1.00 0.00 C ATOM 311 CD2 LEU A 23 -2.592 -2.855 -1.432 1.00 0.00 C ATOM 0 H LEU A 23 -2.027 -2.650 -5.584 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.789 -1.668 -5.132 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.725 -0.604 -3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.466 -2.192 -2.983 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.984 -3.005 -3.462 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.325 -1.599 -2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.021 -0.789 -3.740 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.554 -0.329 -2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.661 -3.264 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.977 -2.102 -0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.323 -3.656 -1.539 1.00 0.00 H new ATOM 322 N CYS A 24 -3.957 0.723 -5.411 1.00 0.00 N ATOM 323 CA CYS A 24 -3.573 2.006 -5.974 1.00 0.00 C ATOM 324 C CYS A 24 -3.349 2.989 -4.823 1.00 0.00 C ATOM 325 O CYS A 24 -4.041 2.928 -3.807 1.00 0.00 O ATOM 326 CB CYS A 24 -4.613 2.522 -6.970 1.00 0.00 C ATOM 327 SG CYS A 24 -4.308 4.217 -7.589 1.00 0.00 S ATOM 0 H CYS A 24 -4.847 0.725 -4.913 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.648 1.894 -6.540 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.650 1.841 -7.820 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.594 2.494 -6.496 1.00 0.00 H new ATOM 331 N GLY A 25 -2.381 3.871 -5.019 1.00 0.00 N ATOM 332 CA GLY A 25 -2.057 4.864 -4.009 1.00 0.00 C ATOM 333 C GLY A 25 -2.618 6.236 -4.390 1.00 0.00 C ATOM 334 O GLY A 25 -3.180 6.402 -5.472 1.00 0.00 O ATOM 0 H GLY A 25 -1.810 3.919 -5.863 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.464 4.555 -3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.975 4.929 -3.892 1.00 0.00 H new ATOM 338 N SER A 26 -2.446 7.184 -3.480 1.00 0.00 N ATOM 339 CA SER A 26 -2.929 8.536 -3.707 1.00 0.00 C ATOM 340 C SER A 26 -2.026 9.251 -4.715 1.00 0.00 C ATOM 341 O SER A 26 -2.438 10.228 -5.339 1.00 0.00 O ATOM 342 CB SER A 26 -2.993 9.325 -2.398 1.00 0.00 C ATOM 343 OG SER A 26 -2.999 10.732 -2.623 1.00 0.00 O ATOM 0 H SER A 26 -1.979 7.043 -2.584 1.00 0.00 H new ATOM 0 HA SER A 26 -3.939 8.475 -4.112 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.890 9.042 -1.848 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.139 9.061 -1.774 1.00 0.00 H new ATOM 0 HG SER A 26 -3.042 11.201 -1.763 1.00 0.00 H new ATOM 348 N ASP A 27 -0.811 8.737 -4.841 1.00 0.00 N ATOM 349 CA ASP A 27 0.154 9.315 -5.762 1.00 0.00 C ATOM 350 C ASP A 27 0.004 8.653 -7.132 1.00 0.00 C ATOM 351 O ASP A 27 0.852 8.830 -8.007 1.00 0.00 O ATOM 352 CB ASP A 27 1.586 9.081 -5.277 1.00 0.00 C ATOM 353 CG ASP A 27 1.940 7.621 -4.986 1.00 0.00 C ATOM 354 OD1 ASP A 27 1.151 6.882 -4.379 1.00 0.00 O ATOM 355 OD2 ASP A 27 3.096 7.244 -5.418 1.00 0.00 O ATOM 0 H ASP A 27 -0.473 7.927 -4.321 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.036 10.387 -5.821 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.276 9.463 -6.030 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.747 9.666 -4.371 1.00 0.00 H new ATOM 360 N ASN A 28 -1.080 7.905 -7.278 1.00 0.00 N ATOM 361 CA ASN A 28 -1.351 7.216 -8.527 1.00 0.00 C ATOM 362 C ASN A 28 -0.287 6.140 -8.753 1.00 0.00 C ATOM 363 O ASN A 28 0.174 5.944 -9.877 1.00 0.00 O ATOM 364 CB ASN A 28 -1.304 8.184 -9.711 1.00 0.00 C ATOM 365 CG ASN A 28 -1.924 7.553 -10.960 1.00 0.00 C ATOM 366 OD1 ASN A 28 -3.003 6.985 -10.930 1.00 0.00 O ATOM 367 ND2 ASN A 28 -1.184 7.685 -12.057 1.00 0.00 N ATOM 0 H ASN A 28 -1.781 7.761 -6.551 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.346 6.776 -8.460 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.839 9.100 -9.458 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.271 8.464 -9.915 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.511 7.299 -12.942 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.289 8.173 -12.013 1.00 0.00 H new ATOM 373 N LYS A 29 0.072 5.471 -7.667 1.00 0.00 N ATOM 374 CA LYS A 29 1.074 4.421 -7.733 1.00 0.00 C ATOM 375 C LYS A 29 0.409 3.071 -7.452 1.00 0.00 C ATOM 376 O LYS A 29 -0.128 2.854 -6.367 1.00 0.00 O ATOM 377 CB LYS A 29 2.244 4.737 -6.799 1.00 0.00 C ATOM 378 CG LYS A 29 3.450 5.253 -7.587 1.00 0.00 C ATOM 379 CD LYS A 29 4.761 4.818 -6.930 1.00 0.00 C ATOM 380 CE LYS A 29 5.892 5.791 -7.266 1.00 0.00 C ATOM 381 NZ LYS A 29 7.045 5.066 -7.844 1.00 0.00 N ATOM 0 H LYS A 29 -0.313 5.636 -6.737 1.00 0.00 H new ATOM 0 HA LYS A 29 1.502 4.364 -8.734 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.938 5.483 -6.066 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.524 3.841 -6.244 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.409 4.877 -8.609 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.412 6.341 -7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.630 4.766 -5.849 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.026 3.816 -7.268 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.536 6.542 -7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.203 6.322 -6.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.804 5.742 -8.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.394 4.366 -7.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.749 4.580 -8.714 1.00 0.00 H new ATOM 391 N THR A 30 0.468 2.200 -8.448 1.00 0.00 N ATOM 392 CA THR A 30 -0.120 0.878 -8.323 1.00 0.00 C ATOM 393 C THR A 30 0.924 -0.127 -7.833 1.00 0.00 C ATOM 394 O THR A 30 1.965 -0.304 -8.465 1.00 0.00 O ATOM 395 CB THR A 30 -0.738 0.504 -9.671 1.00 0.00 C ATOM 396 OG1 THR A 30 -1.941 1.266 -9.725 1.00 0.00 O ATOM 397 CG2 THR A 30 -1.215 -0.949 -9.714 1.00 0.00 C ATOM 0 H THR A 30 0.915 2.384 -9.346 1.00 0.00 H new ATOM 0 HA THR A 30 -0.911 0.868 -7.573 1.00 0.00 H new ATOM 0 HB THR A 30 -0.008 0.670 -10.463 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.759 2.136 -10.138 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.645 -1.162 -10.693 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.370 -1.615 -9.536 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.970 -1.107 -8.944 1.00 0.00 H new ATOM 405 N TYR A 31 0.612 -0.759 -6.711 1.00 0.00 N ATOM 406 CA TYR A 31 1.511 -1.742 -6.131 1.00 0.00 C ATOM 407 C TYR A 31 0.919 -3.150 -6.225 1.00 0.00 C ATOM 408 O TYR A 31 -0.269 -3.311 -6.499 1.00 0.00 O ATOM 409 CB TYR A 31 1.658 -1.360 -4.656 1.00 0.00 C ATOM 410 CG TYR A 31 2.174 0.062 -4.430 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.533 0.306 -4.400 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.282 1.100 -4.257 1.00 0.00 C ATOM 413 CE1 TYR A 31 4.018 1.645 -4.188 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.769 2.440 -4.045 1.00 0.00 C ATOM 415 CZ TYR A 31 3.113 2.645 -4.020 1.00 0.00 C ATOM 416 OH TYR A 31 3.572 3.909 -3.819 1.00 0.00 O ATOM 0 H TYR A 31 -0.251 -0.609 -6.188 1.00 0.00 H new ATOM 0 HA TYR A 31 2.465 -1.748 -6.658 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.690 -1.467 -4.166 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.338 -2.063 -4.175 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.231 -0.507 -4.535 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.219 0.909 -4.280 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.078 1.850 -4.163 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.082 3.262 -3.909 1.00 0.00 H new ATOM 0 HH TYR A 31 2.927 4.553 -4.179 1.00 0.00 H new ATOM 425 N GLY A 32 1.775 -4.134 -5.990 1.00 0.00 N ATOM 426 CA GLY A 32 1.352 -5.523 -6.045 1.00 0.00 C ATOM 427 C GLY A 32 0.871 -6.003 -4.674 1.00 0.00 C ATOM 428 O GLY A 32 -0.039 -6.827 -4.585 1.00 0.00 O ATOM 0 H GLY A 32 2.759 -3.997 -5.761 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.551 -5.634 -6.775 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.180 -6.146 -6.383 1.00 0.00 H new ATOM 432 N ASN A 33 1.503 -5.469 -3.639 1.00 0.00 N ATOM 433 CA ASN A 33 1.150 -5.832 -2.277 1.00 0.00 C ATOM 434 C ASN A 33 1.187 -4.584 -1.394 1.00 0.00 C ATOM 435 O ASN A 33 1.840 -3.598 -1.736 1.00 0.00 O ATOM 436 CB ASN A 33 2.142 -6.847 -1.705 1.00 0.00 C ATOM 437 CG ASN A 33 1.829 -8.260 -2.199 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.861 -8.499 -2.903 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.699 -9.180 -1.792 1.00 0.00 N ATOM 0 H ASN A 33 2.258 -4.787 -3.716 1.00 0.00 H new ATOM 0 HA ASN A 33 0.152 -6.271 -2.292 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.156 -6.573 -1.996 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.105 -6.822 -0.616 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.578 -10.154 -2.068 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.488 -8.911 -1.204 1.00 0.00 H new ATOM 445 N LYS A 34 0.480 -4.666 -0.278 1.00 0.00 N ATOM 446 CA LYS A 34 0.424 -3.554 0.657 1.00 0.00 C ATOM 447 C LYS A 34 1.827 -3.281 1.203 1.00 0.00 C ATOM 448 O LYS A 34 2.092 -2.204 1.732 1.00 0.00 O ATOM 449 CB LYS A 34 -0.617 -3.822 1.745 1.00 0.00 C ATOM 450 CG LYS A 34 -0.054 -3.504 3.133 1.00 0.00 C ATOM 451 CD LYS A 34 -1.030 -3.934 4.231 1.00 0.00 C ATOM 452 CE LYS A 34 -0.322 -4.032 5.584 1.00 0.00 C ATOM 453 NZ LYS A 34 -1.302 -4.283 6.664 1.00 0.00 N ATOM 0 H LYS A 34 -0.060 -5.485 0.001 1.00 0.00 H new ATOM 0 HA LYS A 34 0.096 -2.646 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.505 -3.217 1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.929 -4.866 1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.900 -4.014 3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.142 -2.435 3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.849 -3.218 4.296 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.469 -4.898 3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.414 -4.836 5.559 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.221 -3.108 5.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.805 -4.347 7.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.989 -3.503 6.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.802 -5.176 6.479 1.00 0.00 H new ATOM 463 N CYS A 35 2.689 -4.277 1.054 1.00 0.00 N ATOM 464 CA CYS A 35 4.059 -4.157 1.526 1.00 0.00 C ATOM 465 C CYS A 35 4.800 -3.184 0.607 1.00 0.00 C ATOM 466 O CYS A 35 5.432 -2.240 1.077 1.00 0.00 O ATOM 467 CB CYS A 35 4.754 -5.519 1.594 1.00 0.00 C ATOM 468 SG CYS A 35 5.147 -6.263 -0.031 1.00 0.00 S ATOM 0 H CYS A 35 2.466 -5.170 0.614 1.00 0.00 H new ATOM 0 HA CYS A 35 4.063 -3.768 2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.678 -5.411 2.161 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.118 -6.208 2.149 1.00 0.00 H new ATOM 472 N ASN A 36 4.696 -3.447 -0.688 1.00 0.00 N ATOM 473 CA ASN A 36 5.349 -2.606 -1.677 1.00 0.00 C ATOM 474 C ASN A 36 4.844 -1.169 -1.532 1.00 0.00 C ATOM 475 O ASN A 36 5.626 -0.223 -1.596 1.00 0.00 O ATOM 476 CB ASN A 36 5.032 -3.077 -3.097 1.00 0.00 C ATOM 477 CG ASN A 36 6.153 -3.964 -3.644 1.00 0.00 C ATOM 478 OD1 ASN A 36 6.928 -3.570 -4.500 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.195 -5.178 -3.103 1.00 0.00 N ATOM 0 H ASN A 36 4.170 -4.230 -1.075 1.00 0.00 H new ATOM 0 HA ASN A 36 6.425 -2.663 -1.510 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.092 -3.629 -3.099 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.896 -2.214 -3.748 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.907 -5.845 -3.401 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.515 -5.443 -2.390 1.00 0.00 H new ATOM 485 N PHE A 37 3.538 -1.052 -1.338 1.00 0.00 N ATOM 486 CA PHE A 37 2.918 0.253 -1.184 1.00 0.00 C ATOM 487 C PHE A 37 3.354 0.915 0.125 1.00 0.00 C ATOM 488 O PHE A 37 3.668 2.104 0.149 1.00 0.00 O ATOM 489 CB PHE A 37 1.405 0.029 -1.149 1.00 0.00 C ATOM 490 CG PHE A 37 0.613 1.211 -0.587 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.594 1.442 0.753 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.072 2.032 -1.428 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.140 2.539 1.274 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.806 3.129 -0.906 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.825 3.359 0.434 1.00 0.00 C ATOM 0 H PHE A 37 2.892 -1.840 -1.284 1.00 0.00 H new ATOM 0 HA PHE A 37 3.213 0.905 -2.006 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.056 -0.181 -2.160 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.193 -0.855 -0.548 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.138 0.790 1.421 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.057 1.849 -2.492 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.154 2.722 2.338 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.350 3.781 -1.573 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.384 4.193 0.831 1.00 0.00 H new ATOM 504 N CYS A 38 3.357 0.117 1.182 1.00 0.00 N ATOM 505 CA CYS A 38 3.748 0.610 2.491 1.00 0.00 C ATOM 506 C CYS A 38 5.160 1.191 2.383 1.00 0.00 C ATOM 507 O CYS A 38 5.409 2.312 2.824 1.00 0.00 O ATOM 508 CB CYS A 38 3.662 -0.484 3.558 1.00 0.00 C ATOM 509 SG CYS A 38 2.019 -0.662 4.343 1.00 0.00 S ATOM 0 H CYS A 38 3.095 -0.868 1.158 1.00 0.00 H new ATOM 0 HA CYS A 38 3.057 1.391 2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.938 -1.436 3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.399 -0.275 4.333 1.00 0.00 H new ATOM 513 N ASN A 39 6.046 0.402 1.795 1.00 0.00 N ATOM 514 CA ASN A 39 7.427 0.824 1.623 1.00 0.00 C ATOM 515 C ASN A 39 7.460 2.141 0.846 1.00 0.00 C ATOM 516 O ASN A 39 8.360 2.958 1.039 1.00 0.00 O ATOM 517 CB ASN A 39 8.225 -0.213 0.830 1.00 0.00 C ATOM 518 CG ASN A 39 9.171 -0.993 1.745 1.00 0.00 C ATOM 519 OD1 ASN A 39 10.076 -0.448 2.356 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.913 -2.297 1.805 1.00 0.00 N ATOM 0 H ASN A 39 5.836 -0.527 1.431 1.00 0.00 H new ATOM 0 HA ASN A 39 7.870 0.940 2.612 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.541 -0.903 0.335 1.00 0.00 H new ATOM 0 HB3 ASN A 39 8.798 0.284 0.047 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.489 -2.904 2.388 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.140 -2.689 1.268 1.00 0.00 H new ATOM 526 N ALA A 40 6.467 2.308 -0.016 1.00 0.00 N ATOM 527 CA ALA A 40 6.372 3.512 -0.823 1.00 0.00 C ATOM 528 C ALA A 40 5.847 4.661 0.042 1.00 0.00 C ATOM 529 O ALA A 40 6.207 5.817 -0.169 1.00 0.00 O ATOM 530 CB ALA A 40 5.481 3.244 -2.037 1.00 0.00 C ATOM 0 H ALA A 40 5.722 1.629 -0.173 1.00 0.00 H new ATOM 0 HA ALA A 40 7.354 3.802 -1.196 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.410 4.148 -2.643 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.912 2.440 -2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.486 2.953 -1.701 1.00 0.00 H new ATOM 536 N VAL A 41 5.005 4.301 0.999 1.00 0.00 N ATOM 537 CA VAL A 41 4.427 5.285 1.898 1.00 0.00 C ATOM 538 C VAL A 41 5.523 5.845 2.807 1.00 0.00 C ATOM 539 O VAL A 41 5.741 7.054 2.850 1.00 0.00 O ATOM 540 CB VAL A 41 3.263 4.667 2.675 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.831 5.573 3.829 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.084 4.363 1.746 1.00 0.00 C ATOM 0 H VAL A 41 4.709 3.340 1.172 1.00 0.00 H new ATOM 0 HA VAL A 41 4.014 6.121 1.333 1.00 0.00 H new ATOM 0 HB VAL A 41 3.607 3.724 3.100 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.002 5.110 4.365 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.669 5.717 4.511 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.514 6.538 3.435 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.270 3.924 2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.741 5.286 1.279 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.401 3.662 0.974 1.00 0.00 H new ATOM 552 N VAL A 42 6.182 4.937 3.512 1.00 0.00 N ATOM 553 CA VAL A 42 7.249 5.325 4.419 1.00 0.00 C ATOM 554 C VAL A 42 8.278 6.164 3.658 1.00 0.00 C ATOM 555 O VAL A 42 8.826 7.123 4.201 1.00 0.00 O ATOM 556 CB VAL A 42 7.857 4.082 5.073 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.182 3.782 6.413 1.00 0.00 C ATOM 558 CG2 VAL A 42 7.777 2.875 4.136 1.00 0.00 C ATOM 0 H VAL A 42 5.998 3.934 3.474 1.00 0.00 H new ATOM 0 HA VAL A 42 6.858 5.943 5.227 1.00 0.00 H new ATOM 0 HB VAL A 42 8.910 4.286 5.267 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.633 2.894 6.857 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.314 4.630 7.085 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.118 3.608 6.253 1.00 0.00 H new ATOM 0 HG21 VAL A 42 8.216 2.005 4.625 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.734 2.669 3.896 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.324 3.090 3.218 1.00 0.00 H new ATOM 568 N GLU A 43 8.511 5.772 2.415 1.00 0.00 N ATOM 569 CA GLU A 43 9.465 6.476 1.574 1.00 0.00 C ATOM 570 C GLU A 43 8.986 7.906 1.310 1.00 0.00 C ATOM 571 O GLU A 43 9.794 8.827 1.214 1.00 0.00 O ATOM 572 CB GLU A 43 9.700 5.725 0.262 1.00 0.00 C ATOM 573 CG GLU A 43 11.155 5.270 0.143 1.00 0.00 C ATOM 574 CD GLU A 43 11.566 5.124 -1.324 1.00 0.00 C ATOM 575 OE1 GLU A 43 10.716 4.831 -2.179 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.816 5.328 -1.563 1.00 0.00 O ATOM 0 H GLU A 43 8.056 4.976 1.969 1.00 0.00 H new ATOM 0 HA GLU A 43 10.418 6.524 2.101 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.039 4.859 0.211 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.447 6.369 -0.580 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.807 5.991 0.637 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.285 4.318 0.657 1.00 0.00 H new ATOM 582 N SER A 44 7.673 8.045 1.200 1.00 0.00 N ATOM 583 CA SER A 44 7.077 9.345 0.948 1.00 0.00 C ATOM 584 C SER A 44 6.765 10.043 2.273 1.00 0.00 C ATOM 585 O SER A 44 5.734 10.702 2.406 1.00 0.00 O ATOM 586 CB SER A 44 5.807 9.216 0.105 1.00 0.00 C ATOM 587 OG SER A 44 5.858 10.026 -1.067 1.00 0.00 O ATOM 0 H SER A 44 7.005 7.278 1.281 1.00 0.00 H new ATOM 0 HA SER A 44 7.793 9.946 0.387 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.666 8.174 -0.181 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.943 9.501 0.705 1.00 0.00 H new ATOM 0 HG SER A 44 5.030 9.914 -1.578 1.00 0.00 H new ATOM 592 N ASN A 45 7.674 9.873 3.223 1.00 0.00 N ATOM 593 CA ASN A 45 7.509 10.479 4.534 1.00 0.00 C ATOM 594 C ASN A 45 6.216 9.963 5.169 1.00 0.00 C ATOM 595 O ASN A 45 5.718 10.544 6.133 1.00 0.00 O ATOM 596 CB ASN A 45 7.409 12.002 4.429 1.00 0.00 C ATOM 597 CG ASN A 45 8.794 12.648 4.499 1.00 0.00 C ATOM 598 OD1 ASN A 45 9.710 12.146 5.129 1.00 0.00 O ATOM 599 ND2 ASN A 45 8.894 13.787 3.820 1.00 0.00 N ATOM 0 H ASN A 45 8.527 9.325 3.111 1.00 0.00 H new ATOM 0 HA ASN A 45 8.377 10.216 5.139 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.924 12.274 3.492 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.784 12.386 5.235 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.778 14.296 3.805 1.00 0.00 H new ATOM 0 HD22 ASN A 45 8.087 14.151 3.314 1.00 0.00 H new ATOM 605 N GLY A 46 5.708 8.877 4.604 1.00 0.00 N ATOM 606 CA GLY A 46 4.483 8.277 5.104 1.00 0.00 C ATOM 607 C GLY A 46 3.291 9.214 4.902 1.00 0.00 C ATOM 608 O GLY A 46 2.342 9.195 5.685 1.00 0.00 O ATOM 0 H GLY A 46 6.123 8.397 3.805 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.300 7.334 4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.593 8.046 6.164 1.00 0.00 H new ATOM 612 N THR A 47 3.379 10.013 3.849 1.00 0.00 N ATOM 613 CA THR A 47 2.319 10.957 3.535 1.00 0.00 C ATOM 614 C THR A 47 1.362 10.359 2.502 1.00 0.00 C ATOM 615 O THR A 47 0.199 10.752 2.428 1.00 0.00 O ATOM 616 CB THR A 47 2.970 12.263 3.075 1.00 0.00 C ATOM 617 OG1 THR A 47 3.540 11.941 1.809 1.00 0.00 O ATOM 618 CG2 THR A 47 4.174 12.653 3.937 1.00 0.00 C ATOM 0 H THR A 47 4.168 10.026 3.202 1.00 0.00 H new ATOM 0 HA THR A 47 1.708 11.172 4.412 1.00 0.00 H new ATOM 0 HB THR A 47 2.231 13.064 3.099 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.508 11.827 1.906 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.599 13.587 3.568 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.854 12.784 4.971 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.927 11.867 3.887 1.00 0.00 H new ATOM 626 N LEU A 48 1.886 9.417 1.732 1.00 0.00 N ATOM 627 CA LEU A 48 1.092 8.761 0.706 1.00 0.00 C ATOM 628 C LEU A 48 0.026 7.889 1.374 1.00 0.00 C ATOM 629 O LEU A 48 0.323 7.144 2.305 1.00 0.00 O ATOM 630 CB LEU A 48 1.995 7.995 -0.262 1.00 0.00 C ATOM 631 CG LEU A 48 1.348 6.817 -0.995 1.00 0.00 C ATOM 632 CD1 LEU A 48 0.258 7.301 -1.953 1.00 0.00 C ATOM 633 CD2 LEU A 48 2.403 5.968 -1.707 1.00 0.00 C ATOM 0 H LEU A 48 2.851 9.092 1.798 1.00 0.00 H new ATOM 0 HA LEU A 48 0.567 9.499 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.374 8.696 -1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.856 7.623 0.293 1.00 0.00 H new ATOM 0 HG LEU A 48 0.866 6.177 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.186 6.445 -2.461 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.512 7.829 -1.391 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.695 7.975 -2.690 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.917 5.138 -2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.934 6.582 -2.434 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.111 5.578 -0.975 1.00 0.00 H new ATOM 644 N THR A 49 -1.193 8.012 0.869 1.00 0.00 N ATOM 645 CA THR A 49 -2.305 7.245 1.404 1.00 0.00 C ATOM 646 C THR A 49 -2.894 6.337 0.324 1.00 0.00 C ATOM 647 O THR A 49 -2.838 6.659 -0.861 1.00 0.00 O ATOM 648 CB THR A 49 -3.319 8.229 1.991 1.00 0.00 C ATOM 649 OG1 THR A 49 -3.589 9.129 0.921 1.00 0.00 O ATOM 650 CG2 THR A 49 -2.712 9.116 3.080 1.00 0.00 C ATOM 0 H THR A 49 -1.435 8.631 0.095 1.00 0.00 H new ATOM 0 HA THR A 49 -1.979 6.578 2.202 1.00 0.00 H new ATOM 0 HB THR A 49 -4.164 7.677 2.402 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.240 9.801 1.215 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.474 9.795 3.462 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.341 8.492 3.893 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.888 9.694 2.661 1.00 0.00 H new ATOM 658 N LEU A 50 -3.448 5.219 0.773 1.00 0.00 N ATOM 659 CA LEU A 50 -4.047 4.262 -0.141 1.00 0.00 C ATOM 660 C LEU A 50 -5.310 4.871 -0.755 1.00 0.00 C ATOM 661 O LEU A 50 -6.226 5.266 -0.036 1.00 0.00 O ATOM 662 CB LEU A 50 -4.291 2.927 0.565 1.00 0.00 C ATOM 663 CG LEU A 50 -4.520 1.719 -0.345 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.191 1.071 -0.740 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.474 0.715 0.306 1.00 0.00 C ATOM 0 H LEU A 50 -3.494 4.955 1.757 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.365 4.043 -0.963 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.435 2.716 1.207 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -5.158 3.036 1.216 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.995 2.068 -1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.382 0.215 -1.387 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.576 1.797 -1.271 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.667 0.739 0.157 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.620 -0.134 -0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.049 0.367 1.248 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.434 1.196 0.496 1.00 0.00 H new ATOM 676 N SER A 51 -5.317 4.929 -2.079 1.00 0.00 N ATOM 677 CA SER A 51 -6.451 5.484 -2.798 1.00 0.00 C ATOM 678 C SER A 51 -7.607 4.481 -2.806 1.00 0.00 C ATOM 679 O SER A 51 -8.731 4.821 -2.441 1.00 0.00 O ATOM 680 CB SER A 51 -6.065 5.861 -4.229 1.00 0.00 C ATOM 681 OG SER A 51 -6.548 7.153 -4.590 1.00 0.00 O ATOM 0 H SER A 51 -4.555 4.601 -2.672 1.00 0.00 H new ATOM 0 HA SER A 51 -6.770 6.392 -2.286 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.980 5.839 -4.330 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.465 5.119 -4.920 1.00 0.00 H new ATOM 0 HG SER A 51 -6.279 7.357 -5.510 1.00 0.00 H new ATOM 686 N HIS A 52 -7.290 3.265 -3.226 1.00 0.00 N ATOM 687 CA HIS A 52 -8.287 2.211 -3.287 1.00 0.00 C ATOM 688 C HIS A 52 -7.602 0.872 -3.568 1.00 0.00 C ATOM 689 O HIS A 52 -6.403 0.829 -3.837 1.00 0.00 O ATOM 690 CB HIS A 52 -9.373 2.548 -4.311 1.00 0.00 C ATOM 691 CG HIS A 52 -8.859 2.698 -5.723 1.00 0.00 C ATOM 692 ND1 HIS A 52 -8.879 1.664 -6.642 1.00 0.00 N ATOM 693 CD2 HIS A 52 -8.313 3.771 -6.363 1.00 0.00 C ATOM 694 CE1 HIS A 52 -8.365 2.105 -7.780 1.00 0.00 C ATOM 695 NE2 HIS A 52 -8.015 3.412 -7.606 1.00 0.00 N ATOM 0 H HIS A 52 -6.356 2.987 -3.527 1.00 0.00 H new ATOM 0 HA HIS A 52 -8.791 2.127 -2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -10.131 1.765 -4.292 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.864 3.475 -4.013 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -9.230 0.722 -6.472 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -8.150 4.748 -5.932 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -8.244 1.531 -8.687 1.00 0.00 H new ATOM 703 N PHE A 53 -8.394 -0.188 -3.496 1.00 0.00 N ATOM 704 CA PHE A 53 -7.879 -1.525 -3.740 1.00 0.00 C ATOM 705 C PHE A 53 -7.960 -1.882 -5.224 1.00 0.00 C ATOM 706 O PHE A 53 -8.772 -1.320 -5.959 1.00 0.00 O ATOM 707 CB PHE A 53 -8.757 -2.494 -2.946 1.00 0.00 C ATOM 708 CG PHE A 53 -8.470 -2.507 -1.443 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.305 -3.035 -0.978 1.00 0.00 C ATOM 710 CD2 PHE A 53 -9.378 -1.991 -0.572 1.00 0.00 C ATOM 711 CE1 PHE A 53 -7.039 -3.046 0.417 1.00 0.00 C ATOM 712 CE2 PHE A 53 -9.111 -2.002 0.822 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.946 -2.530 1.287 1.00 0.00 C ATOM 0 H PHE A 53 -9.388 -0.148 -3.272 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.833 -1.581 -3.437 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.803 -2.232 -3.103 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.618 -3.501 -3.341 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.584 -3.445 -1.669 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.303 -1.573 -0.941 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.115 -3.465 0.787 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.832 -1.592 1.513 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.743 -2.539 2.348 1.00 0.00 H new ATOM 722 N GLY A 54 -7.106 -2.813 -5.624 1.00 0.00 N ATOM 723 CA GLY A 54 -7.072 -3.251 -7.010 1.00 0.00 C ATOM 724 C GLY A 54 -6.292 -2.261 -7.878 1.00 0.00 C ATOM 725 O GLY A 54 -6.449 -1.049 -7.737 1.00 0.00 O ATOM 0 H GLY A 54 -6.433 -3.276 -5.013 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.611 -4.237 -7.073 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.089 -3.350 -7.389 1.00 0.00 H new ATOM 729 N LYS A 55 -5.470 -2.815 -8.757 1.00 0.00 N ATOM 730 CA LYS A 55 -4.665 -1.996 -9.648 1.00 0.00 C ATOM 731 C LYS A 55 -5.505 -0.818 -10.147 1.00 0.00 C ATOM 732 O LYS A 55 -6.680 -0.982 -10.470 1.00 0.00 O ATOM 733 CB LYS A 55 -4.074 -2.849 -10.772 1.00 0.00 C ATOM 734 CG LYS A 55 -5.172 -3.370 -11.701 1.00 0.00 C ATOM 735 CD LYS A 55 -4.656 -4.516 -12.572 1.00 0.00 C ATOM 736 CE LYS A 55 -5.812 -5.259 -13.244 1.00 0.00 C ATOM 737 NZ LYS A 55 -5.401 -6.632 -13.616 1.00 0.00 N ATOM 0 H LYS A 55 -5.344 -3.821 -8.871 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.812 -1.577 -9.115 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.359 -2.258 -11.344 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.525 -3.689 -10.346 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.021 -3.712 -11.110 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.531 -2.560 -12.335 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.981 -4.124 -13.332 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.079 -5.210 -11.961 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.667 -5.300 -12.569 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.133 -4.716 -14.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.198 -7.122 -14.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.599 -6.587 -14.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.117 -7.153 -12.762 1.00 0.00 H new ATOM 747 N CYS A 56 -4.868 0.343 -10.194 1.00 0.00 N ATOM 748 CA CYS A 56 -5.541 1.548 -10.649 1.00 0.00 C ATOM 749 C CYS A 56 -6.394 1.191 -11.868 1.00 0.00 C ATOM 750 O CYS A 56 -6.208 1.755 -12.946 1.00 0.00 O ATOM 751 CB CYS A 56 -4.548 2.670 -10.955 1.00 0.00 C ATOM 752 SG CYS A 56 -4.135 3.740 -9.529 1.00 0.00 S ATOM 0 H CYS A 56 -3.893 0.475 -9.925 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.185 1.929 -9.856 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.628 2.228 -11.338 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -4.958 3.292 -11.751 1.00 0.00 H new