USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 442 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 50 THR OG1 : rot 8:sc= -0.683 USER MOD Set 1.2: A 62 THR OG1 : rot 102:sc= 1.17 USER MOD Set 2.1: A 20 ASN : amide:sc= -0.175 K(o=-0.4,f=-1.5) USER MOD Set 2.2: A 32 HIS : no HD1:sc= -0.221 K(o=-0.4,f=-1.1) USER MOD Set 3.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -41:sc= 0.289 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -2.38! K(o=-2.4!,f=-0.87) USER MOD Single : A 26 THR OG1 : rot 180:sc= -2.05 USER MOD Single : A 29 ASN : amide:sc= -3.33 K(o=-3.3,f=-4.6!) USER MOD Single : A 30 SER OG : rot 50:sc= -4.24! USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -165:sc= -0.209 (180deg=-0.597) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.221 USER MOD Single : A 42 SER OG : rot -27:sc= -2.91! USER MOD Single : A 43 THR OG1 : rot -69:sc= -0.129! USER MOD Single : A 46 ASN : amide:sc= -0.955 K(o=-0.96,f=-3.2!) USER MOD Single : A 47 THR OG1 : rot -54:sc= 0.718 USER MOD Single : A 49 GLN : amide:sc= -0.606 K(o=-0.61,f=-2.1!) USER MOD Single : A 52 THR OG1 : rot -38:sc= 0.993 USER MOD Single : A 53 ASN : amide:sc=-0.000409 K(o=-0.00041,f=-0.64) USER MOD Single : A 54 SER OG : rot -137:sc= 0.15 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.456 X(o=-0.46,f=-0.22) USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.131 USER MOD Single : A 66 SER OG : rot 179:sc= 1.38 USER MOD Single : A 67 THR OG1 : rot 180:sc= -1.64! USER MOD Single : A 68 ASN : amide:sc= -0.204 K(o=-0.2,f=-1.1) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.736 X(o=-0.74,f=-0.6) USER MOD Single : A 78 SER OG : rot 161:sc= -0.14 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -5.809 15.269 -6.297 1.00 0.00 N ATOM 81 CA CYS A 8 -5.114 15.436 -5.026 1.00 0.00 C ATOM 82 C CYS A 8 -3.658 15.834 -5.249 1.00 0.00 C ATOM 83 O CYS A 8 -2.754 15.314 -4.595 1.00 0.00 O ATOM 84 CB CYS A 8 -5.184 14.143 -4.210 1.00 0.00 C ATOM 85 SG CYS A 8 -6.737 13.934 -3.279 1.00 0.00 S ATOM 0 HA CYS A 8 -5.608 16.234 -4.472 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.059 13.294 -4.883 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.348 14.121 -3.511 1.00 0.00 H new ATOM 90 N THR A 9 -3.439 16.759 -6.178 1.00 0.00 N ATOM 91 CA THR A 9 -2.094 17.225 -6.488 1.00 0.00 C ATOM 92 C THR A 9 -1.611 18.226 -5.442 1.00 0.00 C ATOM 93 O THR A 9 -2.409 18.938 -4.834 1.00 0.00 O ATOM 94 CB THR A 9 -2.059 17.865 -7.876 1.00 0.00 C ATOM 95 OG1 THR A 9 -0.739 18.248 -8.219 1.00 0.00 O ATOM 96 CG2 THR A 9 -2.937 19.093 -7.993 1.00 0.00 C ATOM 0 H THR A 9 -4.176 17.200 -6.728 1.00 0.00 H new ATOM 0 HA THR A 9 -1.427 16.363 -6.477 1.00 0.00 H new ATOM 0 HB THR A 9 -2.438 17.101 -8.554 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.737 18.654 -9.111 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.865 19.497 -9.003 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.972 18.822 -7.783 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.607 19.846 -7.277 1.00 0.00 H new ATOM 104 N SER A 10 -0.297 18.271 -5.239 1.00 0.00 N ATOM 105 CA SER A 10 0.303 19.181 -4.267 1.00 0.00 C ATOM 106 C SER A 10 0.015 18.739 -2.832 1.00 0.00 C ATOM 107 O SER A 10 0.302 19.468 -1.883 1.00 0.00 O ATOM 108 CB SER A 10 -0.208 20.609 -4.482 1.00 0.00 C ATOM 109 OG SER A 10 0.609 21.552 -3.811 1.00 0.00 O ATOM 0 H SER A 10 0.375 17.686 -5.736 1.00 0.00 H new ATOM 0 HA SER A 10 1.382 19.158 -4.420 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.228 20.834 -5.548 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.233 20.690 -4.120 1.00 0.00 H new ATOM 0 HG SER A 10 0.859 21.201 -2.931 1.00 0.00 H new ATOM 115 N CYS A 11 -0.550 17.543 -2.675 1.00 0.00 N ATOM 116 CA CYS A 11 -0.866 17.020 -1.351 1.00 0.00 C ATOM 117 C CYS A 11 0.387 16.488 -0.663 1.00 0.00 C ATOM 118 O CYS A 11 1.497 16.630 -1.178 1.00 0.00 O ATOM 119 CB CYS A 11 -1.918 15.913 -1.456 1.00 0.00 C ATOM 120 SG CYS A 11 -3.544 16.364 -0.766 1.00 0.00 S ATOM 0 H CYS A 11 -0.797 16.922 -3.446 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.267 17.836 -0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.042 15.643 -2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.550 15.026 -0.940 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.366 15.366 -0.903 1.00 0.00 H new ATOM 125 N THR A 12 0.203 15.873 0.501 1.00 0.00 N ATOM 126 CA THR A 12 1.317 15.319 1.258 1.00 0.00 C ATOM 127 C THR A 12 0.903 14.030 1.958 1.00 0.00 C ATOM 128 O THR A 12 1.633 13.039 1.939 1.00 0.00 O ATOM 129 CB THR A 12 1.820 16.335 2.284 1.00 0.00 C ATOM 130 OG1 THR A 12 0.741 17.067 2.836 1.00 0.00 O ATOM 131 CG2 THR A 12 2.803 17.329 1.706 1.00 0.00 C ATOM 0 H THR A 12 -0.709 15.746 0.940 1.00 0.00 H new ATOM 0 HA THR A 12 2.124 15.092 0.562 1.00 0.00 H new ATOM 0 HB THR A 12 2.329 15.748 3.048 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.083 17.710 3.491 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.121 18.021 2.485 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.671 16.798 1.316 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.326 17.885 0.899 1.00 0.00 H new ATOM 139 N GLY A 13 -0.274 14.052 2.576 1.00 0.00 N ATOM 140 CA GLY A 13 -0.765 12.879 3.273 1.00 0.00 C ATOM 141 C GLY A 13 -1.498 11.921 2.354 1.00 0.00 C ATOM 142 O GLY A 13 -1.079 11.697 1.219 1.00 0.00 O ATOM 0 H GLY A 13 -0.895 14.861 2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.073 12.360 3.739 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.434 13.191 4.075 1.00 0.00 H new ATOM 146 N ALA A 14 -2.596 11.355 2.845 1.00 0.00 N ATOM 147 CA ALA A 14 -3.388 10.416 2.060 1.00 0.00 C ATOM 148 C ALA A 14 -4.286 11.148 1.069 1.00 0.00 C ATOM 149 O ALA A 14 -4.445 12.366 1.144 1.00 0.00 O ATOM 150 CB ALA A 14 -4.219 9.534 2.979 1.00 0.00 C ATOM 0 H ALA A 14 -2.957 11.531 3.783 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.704 9.787 1.491 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.806 8.837 2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.559 8.976 3.643 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.889 10.156 3.573 1.00 0.00 H new ATOM 156 N CYS A 15 -4.874 10.397 0.142 1.00 0.00 N ATOM 157 CA CYS A 15 -5.758 10.979 -0.863 1.00 0.00 C ATOM 158 C CYS A 15 -7.044 10.168 -0.994 1.00 0.00 C ATOM 159 O CYS A 15 -7.046 8.951 -0.810 1.00 0.00 O ATOM 160 CB CYS A 15 -5.049 11.063 -2.218 1.00 0.00 C ATOM 161 SG CYS A 15 -4.005 9.620 -2.611 1.00 0.00 S ATOM 0 H CYS A 15 -4.755 9.387 0.066 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.018 11.987 -0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.799 11.178 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.430 11.960 -2.236 1.00 0.00 H new ATOM 166 N THR A 16 -8.134 10.854 -1.319 1.00 0.00 N ATOM 167 CA THR A 16 -9.432 10.208 -1.480 1.00 0.00 C ATOM 168 C THR A 16 -10.178 10.807 -2.667 1.00 0.00 C ATOM 169 O THR A 16 -10.454 12.005 -2.696 1.00 0.00 O ATOM 170 CB THR A 16 -10.266 10.362 -0.207 1.00 0.00 C ATOM 171 OG1 THR A 16 -9.511 9.996 0.935 1.00 0.00 O ATOM 172 CG2 THR A 16 -11.526 9.524 -0.213 1.00 0.00 C ATOM 0 H THR A 16 -8.144 11.862 -1.477 1.00 0.00 H new ATOM 0 HA THR A 16 -9.268 9.147 -1.666 1.00 0.00 H new ATOM 0 HB THR A 16 -10.549 11.414 -0.172 1.00 0.00 H new ATOM 0 HG1 THR A 16 -10.061 10.103 1.739 1.00 0.00 H new ATOM 0 HG21 THR A 16 -12.071 9.680 0.718 1.00 0.00 H new ATOM 0 HG22 THR A 16 -12.154 9.817 -1.054 1.00 0.00 H new ATOM 0 HG23 THR A 16 -11.262 8.471 -0.307 1.00 0.00 H new ATOM 180 N GLY A 17 -10.490 9.971 -3.650 1.00 0.00 N ATOM 181 CA GLY A 17 -11.189 10.449 -4.828 1.00 0.00 C ATOM 182 C GLY A 17 -10.324 11.380 -5.655 1.00 0.00 C ATOM 183 O GLY A 17 -10.720 12.504 -5.962 1.00 0.00 O ATOM 0 H GLY A 17 -10.273 8.974 -3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.496 9.600 -5.438 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.098 10.969 -4.526 1.00 0.00 H new ATOM 187 N CYS A 18 -9.137 10.903 -6.014 1.00 0.00 N ATOM 188 CA CYS A 18 -8.197 11.688 -6.809 1.00 0.00 C ATOM 189 C CYS A 18 -7.378 10.785 -7.726 1.00 0.00 C ATOM 190 O CYS A 18 -6.647 9.910 -7.259 1.00 0.00 O ATOM 191 CB CYS A 18 -7.262 12.481 -5.893 1.00 0.00 C ATOM 192 SG CYS A 18 -8.123 13.577 -4.720 1.00 0.00 S ATOM 0 H CYS A 18 -8.801 9.972 -5.766 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.769 12.382 -7.424 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.642 11.782 -5.332 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.591 13.080 -6.508 1.00 0.00 H new ATOM 197 N GLY A 19 -7.507 10.995 -9.031 1.00 0.00 N ATOM 198 CA GLY A 19 -6.775 10.185 -9.988 1.00 0.00 C ATOM 199 C GLY A 19 -5.271 10.269 -9.806 1.00 0.00 C ATOM 200 O GLY A 19 -4.535 9.423 -10.310 1.00 0.00 O ATOM 0 H GLY A 19 -8.105 11.711 -9.444 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.090 9.146 -9.892 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.032 10.504 -10.998 1.00 0.00 H new ATOM 204 N ASN A 20 -4.807 11.291 -9.090 1.00 0.00 N ATOM 205 CA ASN A 20 -3.377 11.466 -8.859 1.00 0.00 C ATOM 206 C ASN A 20 -3.080 11.709 -7.383 1.00 0.00 C ATOM 207 O ASN A 20 -3.854 12.355 -6.677 1.00 0.00 O ATOM 208 CB ASN A 20 -2.842 12.631 -9.694 1.00 0.00 C ATOM 209 CG ASN A 20 -1.345 12.811 -9.543 1.00 0.00 C ATOM 210 OD1 ASN A 20 -0.610 11.846 -9.335 1.00 0.00 O ATOM 211 ND2 ASN A 20 -0.885 14.052 -9.643 1.00 0.00 N ATOM 0 H ASN A 20 -5.397 12.005 -8.663 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.877 10.546 -9.162 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -3.081 12.461 -10.744 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.347 13.550 -9.397 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.114 14.235 -9.547 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.530 14.823 -9.816 1.00 0.00 H new ATOM 218 N CYS A 21 -1.942 11.192 -6.930 1.00 0.00 N ATOM 219 CA CYS A 21 -1.522 11.350 -5.543 1.00 0.00 C ATOM 220 C CYS A 21 -0.018 11.607 -5.469 1.00 0.00 C ATOM 221 O CYS A 21 0.738 11.157 -6.330 1.00 0.00 O ATOM 222 CB CYS A 21 -1.883 10.106 -4.728 1.00 0.00 C ATOM 223 SG CYS A 21 -3.673 9.791 -4.608 1.00 0.00 S ATOM 0 H CYS A 21 -1.292 10.658 -7.507 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.046 12.207 -5.121 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.401 9.238 -5.177 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.475 10.212 -3.723 1.00 0.00 H new ATOM 228 N PRO A 22 0.439 12.343 -4.442 1.00 0.00 N ATOM 229 CA PRO A 22 1.853 12.657 -4.274 1.00 0.00 C ATOM 230 C PRO A 22 2.640 11.508 -3.636 1.00 0.00 C ATOM 231 O PRO A 22 3.189 10.661 -4.342 1.00 0.00 O ATOM 232 CB PRO A 22 1.831 13.894 -3.374 1.00 0.00 C ATOM 233 CG PRO A 22 0.561 13.799 -2.590 1.00 0.00 C ATOM 234 CD PRO A 22 -0.391 12.924 -3.371 1.00 0.00 C ATOM 0 HA PRO A 22 2.356 12.825 -5.226 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.698 13.914 -2.714 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.859 14.809 -3.965 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.750 13.375 -1.604 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.132 14.789 -2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.826 12.148 -2.740 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.219 13.504 -3.780 1.00 0.00 H new ATOM 242 N ASN A 23 2.692 11.473 -2.306 1.00 0.00 N ATOM 243 CA ASN A 23 3.410 10.418 -1.598 1.00 0.00 C ATOM 244 C ASN A 23 2.499 9.737 -0.584 1.00 0.00 C ATOM 245 O ASN A 23 2.964 9.189 0.416 1.00 0.00 O ATOM 246 CB ASN A 23 4.647 10.982 -0.885 1.00 0.00 C ATOM 247 CG ASN A 23 5.119 12.300 -1.469 1.00 0.00 C ATOM 248 OD1 ASN A 23 6.159 12.366 -2.124 1.00 0.00 O ATOM 249 ND2 ASN A 23 4.354 13.358 -1.231 1.00 0.00 N ATOM 0 H ASN A 23 2.247 12.161 -1.699 1.00 0.00 H new ATOM 0 HA ASN A 23 3.735 9.683 -2.335 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.419 11.120 0.172 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.456 10.254 -0.944 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.620 14.272 -1.596 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.500 13.257 -0.683 1.00 0.00 H new ATOM 256 N ALA A 24 1.197 9.780 -0.847 1.00 0.00 N ATOM 257 CA ALA A 24 0.215 9.173 0.043 1.00 0.00 C ATOM 258 C ALA A 24 0.521 7.700 0.288 1.00 0.00 C ATOM 259 O ALA A 24 0.736 6.936 -0.652 1.00 0.00 O ATOM 260 CB ALA A 24 -1.184 9.329 -0.533 1.00 0.00 C ATOM 0 H ALA A 24 0.797 10.230 -1.671 1.00 0.00 H new ATOM 0 HA ALA A 24 0.267 9.690 1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.908 8.871 0.141 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.414 10.388 -0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.234 8.839 -1.505 1.00 0.00 H new ATOM 266 N VAL A 25 0.531 7.308 1.557 1.00 0.00 N ATOM 267 CA VAL A 25 0.801 5.922 1.924 1.00 0.00 C ATOM 268 C VAL A 25 -0.492 5.112 2.005 1.00 0.00 C ATOM 269 O VAL A 25 -0.466 3.909 2.261 1.00 0.00 O ATOM 270 CB VAL A 25 1.540 5.826 3.273 1.00 0.00 C ATOM 271 CG1 VAL A 25 2.893 6.513 3.189 1.00 0.00 C ATOM 272 CG2 VAL A 25 0.696 6.420 4.393 1.00 0.00 C ATOM 0 H VAL A 25 0.356 7.928 2.348 1.00 0.00 H new ATOM 0 HA VAL A 25 1.438 5.509 1.142 1.00 0.00 H new ATOM 0 HB VAL A 25 1.707 4.773 3.500 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.401 6.435 4.150 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.498 6.033 2.419 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.752 7.564 2.937 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.236 6.342 5.336 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.492 7.469 4.178 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.245 5.875 4.468 1.00 0.00 H new ATOM 282 N THR A 26 -1.622 5.780 1.784 1.00 0.00 N ATOM 283 CA THR A 26 -2.924 5.127 1.829 1.00 0.00 C ATOM 284 C THR A 26 -3.990 6.026 1.213 1.00 0.00 C ATOM 285 O THR A 26 -4.069 7.213 1.529 1.00 0.00 O ATOM 286 CB THR A 26 -3.302 4.780 3.272 1.00 0.00 C ATOM 287 OG1 THR A 26 -2.208 4.999 4.146 1.00 0.00 O ATOM 288 CG2 THR A 26 -3.746 3.345 3.446 1.00 0.00 C ATOM 0 H THR A 26 -1.660 6.777 1.571 1.00 0.00 H new ATOM 0 HA THR A 26 -2.864 4.204 1.252 1.00 0.00 H new ATOM 0 HB THR A 26 -4.139 5.435 3.515 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.471 4.773 5.063 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.999 3.167 4.491 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.621 3.157 2.824 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.939 2.676 3.149 1.00 0.00 H new ATOM 296 N CYS A 27 -4.804 5.459 0.333 1.00 0.00 N ATOM 297 CA CYS A 27 -5.861 6.221 -0.324 1.00 0.00 C ATOM 298 C CYS A 27 -7.177 5.456 -0.306 1.00 0.00 C ATOM 299 O CYS A 27 -7.204 4.237 -0.475 1.00 0.00 O ATOM 300 CB CYS A 27 -5.485 6.559 -1.774 1.00 0.00 C ATOM 301 SG CYS A 27 -3.755 6.199 -2.228 1.00 0.00 S ATOM 0 H CYS A 27 -4.755 4.478 0.057 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.982 7.150 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.143 6.004 -2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.677 7.618 -1.945 1.00 0.00 H new ATOM 306 N THR A 28 -8.270 6.185 -0.117 1.00 0.00 N ATOM 307 CA THR A 28 -9.594 5.583 -0.096 1.00 0.00 C ATOM 308 C THR A 28 -10.257 5.741 -1.457 1.00 0.00 C ATOM 309 O THR A 28 -10.907 6.751 -1.726 1.00 0.00 O ATOM 310 CB THR A 28 -10.458 6.227 0.989 1.00 0.00 C ATOM 311 OG1 THR A 28 -9.657 6.663 2.074 1.00 0.00 O ATOM 312 CG2 THR A 28 -11.516 5.299 1.544 1.00 0.00 C ATOM 0 H THR A 28 -8.264 7.195 0.024 1.00 0.00 H new ATOM 0 HA THR A 28 -9.492 4.521 0.129 1.00 0.00 H new ATOM 0 HB THR A 28 -10.955 7.066 0.501 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.227 7.074 2.757 1.00 0.00 H new ATOM 0 HG21 THR A 28 -12.092 5.820 2.309 1.00 0.00 H new ATOM 0 HG22 THR A 28 -12.181 4.984 0.740 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.038 4.424 1.983 1.00 0.00 H new ATOM 320 N ASN A 29 -10.071 4.742 -2.319 1.00 0.00 N ATOM 321 CA ASN A 29 -10.624 4.759 -3.654 1.00 0.00 C ATOM 322 C ASN A 29 -9.742 5.580 -4.580 1.00 0.00 C ATOM 323 O ASN A 29 -8.679 6.063 -4.192 1.00 0.00 O ATOM 324 CB ASN A 29 -12.053 5.317 -3.654 1.00 0.00 C ATOM 325 CG ASN A 29 -13.003 4.487 -4.495 1.00 0.00 C ATOM 326 OD1 ASN A 29 -13.435 3.410 -4.085 1.00 0.00 O ATOM 327 ND2 ASN A 29 -13.335 4.988 -5.680 1.00 0.00 N ATOM 0 H ASN A 29 -9.532 3.903 -2.103 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.660 3.732 -4.016 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.423 5.359 -2.629 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.040 6.340 -4.030 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.972 4.476 -6.290 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.953 5.885 -5.980 1.00 0.00 H new ATOM 334 N SER A 30 -10.202 5.707 -5.809 1.00 0.00 N ATOM 335 CA SER A 30 -9.493 6.444 -6.862 1.00 0.00 C ATOM 336 C SER A 30 -8.437 5.577 -7.545 1.00 0.00 C ATOM 337 O SER A 30 -8.499 4.350 -7.482 1.00 0.00 O ATOM 338 CB SER A 30 -8.839 7.698 -6.292 1.00 0.00 C ATOM 339 OG SER A 30 -8.995 8.785 -7.181 1.00 0.00 O ATOM 0 H SER A 30 -11.086 5.302 -6.118 1.00 0.00 H new ATOM 0 HA SER A 30 -10.233 6.731 -7.610 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.285 7.942 -5.328 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.779 7.514 -6.115 1.00 0.00 H new ATOM 0 HG SER A 30 -9.936 8.858 -7.447 1.00 0.00 H new ATOM 345 N GLN A 31 -7.483 6.212 -8.224 1.00 0.00 N ATOM 346 CA GLN A 31 -6.441 5.476 -8.935 1.00 0.00 C ATOM 347 C GLN A 31 -5.075 6.138 -8.791 1.00 0.00 C ATOM 348 O GLN A 31 -4.937 7.183 -8.155 1.00 0.00 O ATOM 349 CB GLN A 31 -6.798 5.354 -10.420 1.00 0.00 C ATOM 350 CG GLN A 31 -7.385 6.623 -11.022 1.00 0.00 C ATOM 351 CD GLN A 31 -8.589 6.349 -11.902 1.00 0.00 C ATOM 352 OE1 GLN A 31 -8.450 5.918 -13.046 1.00 0.00 O ATOM 353 NE2 GLN A 31 -9.780 6.602 -11.372 1.00 0.00 N ATOM 0 H GLN A 31 -7.411 7.227 -8.296 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.383 4.484 -8.487 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.902 5.081 -10.977 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.512 4.540 -10.546 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.673 7.302 -10.219 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.619 7.130 -11.609 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.849 6.959 -10.419 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.626 6.439 -11.918 1.00 0.00 H new ATOM 362 N HIS A 32 -4.067 5.514 -9.398 1.00 0.00 N ATOM 363 CA HIS A 32 -2.698 6.021 -9.361 1.00 0.00 C ATOM 364 C HIS A 32 -2.112 5.943 -7.956 1.00 0.00 C ATOM 365 O HIS A 32 -1.263 6.753 -7.582 1.00 0.00 O ATOM 366 CB HIS A 32 -2.646 7.462 -9.872 1.00 0.00 C ATOM 367 CG HIS A 32 -1.323 7.837 -10.466 1.00 0.00 C ATOM 368 ND1 HIS A 32 -0.922 9.145 -10.644 1.00 0.00 N ATOM 369 CD2 HIS A 32 -0.307 7.069 -10.927 1.00 0.00 C ATOM 370 CE1 HIS A 32 0.281 9.165 -11.189 1.00 0.00 C ATOM 371 NE2 HIS A 32 0.677 7.918 -11.370 1.00 0.00 N ATOM 0 H HIS A 32 -4.176 4.648 -9.926 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.095 5.390 -10.014 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.425 7.602 -10.622 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.871 8.140 -9.048 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.277 5.990 -10.943 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.845 10.050 -11.443 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.569 7.632 -11.773 1.00 0.00 H new ATOM 380 N CYS A 33 -2.559 4.958 -7.182 1.00 0.00 N ATOM 381 CA CYS A 33 -2.064 4.773 -5.824 1.00 0.00 C ATOM 382 C CYS A 33 -1.241 3.493 -5.723 1.00 0.00 C ATOM 383 O CYS A 33 -1.480 2.649 -4.859 1.00 0.00 O ATOM 384 CB CYS A 33 -3.227 4.736 -4.832 1.00 0.00 C ATOM 385 SG CYS A 33 -3.750 6.380 -4.249 1.00 0.00 S ATOM 0 H CYS A 33 -3.261 4.278 -7.472 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.421 5.617 -5.575 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.077 4.240 -5.301 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.940 4.131 -3.972 1.00 0.00 H new ATOM 390 N VAL A 34 -0.270 3.359 -6.621 1.00 0.00 N ATOM 391 CA VAL A 34 0.598 2.189 -6.652 1.00 0.00 C ATOM 392 C VAL A 34 1.554 2.171 -5.467 1.00 0.00 C ATOM 393 O VAL A 34 1.973 1.108 -5.008 1.00 0.00 O ATOM 394 CB VAL A 34 1.430 2.150 -7.949 1.00 0.00 C ATOM 395 CG1 VAL A 34 0.522 2.147 -9.170 1.00 0.00 C ATOM 396 CG2 VAL A 34 2.398 3.328 -7.998 1.00 0.00 C ATOM 0 H VAL A 34 -0.064 4.052 -7.341 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.054 1.317 -6.604 1.00 0.00 H new ATOM 0 HB VAL A 34 2.012 1.228 -7.957 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.129 2.119 -10.075 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.125 1.270 -9.140 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.089 3.049 -9.171 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.977 3.285 -8.920 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.837 4.262 -7.966 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.073 3.280 -7.143 1.00 0.00 H new ATOM 406 N LYS A 35 1.916 3.357 -4.993 1.00 0.00 N ATOM 407 CA LYS A 35 2.846 3.483 -3.881 1.00 0.00 C ATOM 408 C LYS A 35 2.116 3.615 -2.544 1.00 0.00 C ATOM 409 O LYS A 35 2.666 4.140 -1.576 1.00 0.00 O ATOM 410 CB LYS A 35 3.770 4.685 -4.122 1.00 0.00 C ATOM 411 CG LYS A 35 3.291 5.982 -3.484 1.00 0.00 C ATOM 412 CD LYS A 35 3.879 7.197 -4.183 1.00 0.00 C ATOM 413 CE LYS A 35 5.392 7.240 -4.041 1.00 0.00 C ATOM 414 NZ LYS A 35 5.826 6.972 -2.643 1.00 0.00 N ATOM 0 H LYS A 35 1.578 4.246 -5.363 1.00 0.00 H new ATOM 0 HA LYS A 35 3.444 2.573 -3.827 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.762 4.449 -3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 35 3.874 4.839 -5.196 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.203 6.029 -3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.571 5.996 -2.431 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.612 7.176 -5.239 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.447 8.105 -3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.840 6.503 -4.708 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.758 8.218 -4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.820 7.255 -2.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.232 7.516 -1.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.729 5.957 -2.438 1.00 0.00 H new ATOM 428 N ALA A 36 0.880 3.128 -2.493 1.00 0.00 N ATOM 429 CA ALA A 36 0.087 3.187 -1.270 1.00 0.00 C ATOM 430 C ALA A 36 0.184 1.875 -0.499 1.00 0.00 C ATOM 431 O ALA A 36 0.072 0.796 -1.081 1.00 0.00 O ATOM 432 CB ALA A 36 -1.364 3.506 -1.596 1.00 0.00 C ATOM 0 H ALA A 36 0.407 2.689 -3.283 1.00 0.00 H new ATOM 0 HA ALA A 36 0.486 3.982 -0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.944 3.547 -0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.420 4.470 -2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.770 2.731 -2.246 1.00 0.00 H new ATOM 438 N ASN A 37 0.394 1.972 0.811 1.00 0.00 N ATOM 439 CA ASN A 37 0.507 0.789 1.656 1.00 0.00 C ATOM 440 C ASN A 37 -0.779 -0.032 1.627 1.00 0.00 C ATOM 441 O ASN A 37 -0.741 -1.261 1.663 1.00 0.00 O ATOM 442 CB ASN A 37 0.837 1.192 3.094 1.00 0.00 C ATOM 443 CG ASN A 37 2.330 1.302 3.335 1.00 0.00 C ATOM 444 OD1 ASN A 37 3.018 2.092 2.687 1.00 0.00 O ATOM 445 ND2 ASN A 37 2.840 0.511 4.271 1.00 0.00 N ATOM 0 H ASN A 37 0.489 2.857 1.309 1.00 0.00 H new ATOM 0 HA ASN A 37 1.316 0.173 1.264 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.364 2.148 3.318 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.414 0.458 3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.838 0.543 4.477 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.233 -0.129 4.784 1.00 0.00 H new ATOM 452 N THR A 38 -1.913 0.655 1.562 1.00 0.00 N ATOM 453 CA THR A 38 -3.210 -0.013 1.527 1.00 0.00 C ATOM 454 C THR A 38 -4.179 0.735 0.617 1.00 0.00 C ATOM 455 O THR A 38 -4.089 1.954 0.468 1.00 0.00 O ATOM 456 CB THR A 38 -3.791 -0.118 2.936 1.00 0.00 C ATOM 457 OG1 THR A 38 -2.906 -0.815 3.793 1.00 0.00 O ATOM 458 CG2 THR A 38 -5.127 -0.829 2.982 1.00 0.00 C ATOM 0 H THR A 38 -1.962 1.673 1.532 1.00 0.00 H new ATOM 0 HA THR A 38 -3.065 -1.017 1.128 1.00 0.00 H new ATOM 0 HB THR A 38 -3.933 0.911 3.266 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.295 -0.870 4.691 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.483 -0.869 4.012 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.848 -0.288 2.369 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.013 -1.843 2.598 1.00 0.00 H new ATOM 466 N CYS A 39 -5.102 -0.002 0.008 1.00 0.00 N ATOM 467 CA CYS A 39 -6.084 0.595 -0.891 1.00 0.00 C ATOM 468 C CYS A 39 -7.504 0.187 -0.511 1.00 0.00 C ATOM 469 O CYS A 39 -7.713 -0.808 0.183 1.00 0.00 O ATOM 470 CB CYS A 39 -5.798 0.185 -2.335 1.00 0.00 C ATOM 471 SG CYS A 39 -4.061 0.398 -2.843 1.00 0.00 S ATOM 0 H CYS A 39 -5.191 -1.012 0.120 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.003 1.678 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.077 -0.860 -2.466 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.433 0.770 -3.000 1.00 0.00 H new ATOM 476 N THR A 40 -8.474 0.962 -0.981 1.00 0.00 N ATOM 477 CA THR A 40 -9.881 0.692 -0.709 1.00 0.00 C ATOM 478 C THR A 40 -10.748 1.213 -1.850 1.00 0.00 C ATOM 479 O THR A 40 -11.093 2.394 -1.890 1.00 0.00 O ATOM 480 CB THR A 40 -10.304 1.342 0.610 1.00 0.00 C ATOM 481 OG1 THR A 40 -9.182 1.546 1.451 1.00 0.00 O ATOM 482 CG2 THR A 40 -11.314 0.524 1.383 1.00 0.00 C ATOM 0 H THR A 40 -8.310 1.788 -1.556 1.00 0.00 H new ATOM 0 HA THR A 40 -10.017 -0.386 -0.627 1.00 0.00 H new ATOM 0 HB THR A 40 -10.765 2.289 0.330 1.00 0.00 H new ATOM 0 HG1 THR A 40 -9.473 1.964 2.289 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.571 1.042 2.307 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.212 0.391 0.780 1.00 0.00 H new ATOM 0 HG23 THR A 40 -10.888 -0.451 1.620 1.00 0.00 H new ATOM 490 N GLY A 41 -11.079 0.331 -2.788 1.00 0.00 N ATOM 491 CA GLY A 41 -11.883 0.733 -3.927 1.00 0.00 C ATOM 492 C GLY A 41 -11.062 1.473 -4.949 1.00 0.00 C ATOM 493 O GLY A 41 -11.506 2.472 -5.513 1.00 0.00 O ATOM 0 H GLY A 41 -10.806 -0.652 -2.780 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.330 -0.148 -4.387 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.703 1.367 -3.589 1.00 0.00 H new ATOM 497 N SER A 42 -9.861 0.979 -5.196 1.00 0.00 N ATOM 498 CA SER A 42 -8.974 1.594 -6.155 1.00 0.00 C ATOM 499 C SER A 42 -8.462 0.519 -7.085 1.00 0.00 C ATOM 500 O SER A 42 -9.081 -0.530 -7.185 1.00 0.00 O ATOM 501 CB SER A 42 -7.816 2.288 -5.431 1.00 0.00 C ATOM 502 OG SER A 42 -8.089 3.657 -5.229 1.00 0.00 O ATOM 0 H SER A 42 -9.481 0.149 -4.741 1.00 0.00 H new ATOM 0 HA SER A 42 -9.505 2.351 -6.732 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.642 1.804 -4.470 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.901 2.179 -6.014 1.00 0.00 H new ATOM 0 HG SER A 42 -8.699 3.975 -5.927 1.00 0.00 H new ATOM 508 N THR A 43 -7.349 0.756 -7.762 1.00 0.00 N ATOM 509 CA THR A 43 -6.812 -0.254 -8.656 1.00 0.00 C ATOM 510 C THR A 43 -5.284 -0.298 -8.606 1.00 0.00 C ATOM 511 O THR A 43 -4.713 -1.095 -7.865 1.00 0.00 O ATOM 512 CB THR A 43 -7.349 -0.045 -10.070 1.00 0.00 C ATOM 513 OG1 THR A 43 -6.571 0.889 -10.797 1.00 0.00 O ATOM 514 CG2 THR A 43 -8.788 0.436 -10.080 1.00 0.00 C ATOM 0 H THR A 43 -6.810 1.621 -7.711 1.00 0.00 H new ATOM 0 HA THR A 43 -7.150 -1.233 -8.318 1.00 0.00 H new ATOM 0 HB THR A 43 -7.294 -1.025 -10.544 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.696 1.784 -10.418 1.00 0.00 H new ATOM 0 HG21 THR A 43 -9.120 0.569 -11.110 1.00 0.00 H new ATOM 0 HG22 THR A 43 -9.421 -0.301 -9.586 1.00 0.00 H new ATOM 0 HG23 THR A 43 -8.858 1.387 -9.551 1.00 0.00 H new ATOM 522 N ASP A 44 -4.636 0.559 -9.392 1.00 0.00 N ATOM 523 CA ASP A 44 -3.178 0.638 -9.448 1.00 0.00 C ATOM 524 C ASP A 44 -2.572 0.591 -8.053 1.00 0.00 C ATOM 525 O ASP A 44 -2.239 1.619 -7.463 1.00 0.00 O ATOM 526 CB ASP A 44 -2.744 1.919 -10.161 1.00 0.00 C ATOM 527 CG ASP A 44 -3.442 2.104 -11.494 1.00 0.00 C ATOM 528 OD1 ASP A 44 -3.446 1.151 -12.303 1.00 0.00 O ATOM 529 OD2 ASP A 44 -3.987 3.202 -11.731 1.00 0.00 O ATOM 0 H ASP A 44 -5.108 1.220 -10.009 1.00 0.00 H new ATOM 0 HA ASP A 44 -2.816 -0.224 -10.008 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -2.955 2.776 -9.522 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.666 1.896 -10.319 1.00 0.00 H new ATOM 534 N CYS A 45 -2.456 -0.618 -7.538 1.00 0.00 N ATOM 535 CA CYS A 45 -1.913 -0.846 -6.203 1.00 0.00 C ATOM 536 C CYS A 45 -0.914 -1.998 -6.202 1.00 0.00 C ATOM 537 O CYS A 45 -1.276 -3.144 -5.936 1.00 0.00 O ATOM 538 CB CYS A 45 -3.050 -1.165 -5.238 1.00 0.00 C ATOM 539 SG CYS A 45 -4.130 0.255 -4.867 1.00 0.00 S ATOM 0 H CYS A 45 -2.733 -1.469 -8.027 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.395 0.060 -5.888 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.655 -1.968 -5.659 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.627 -1.540 -4.306 1.00 0.00 H new ATOM 544 N ASN A 46 0.344 -1.687 -6.497 1.00 0.00 N ATOM 545 CA ASN A 46 1.395 -2.700 -6.530 1.00 0.00 C ATOM 546 C ASN A 46 2.058 -2.859 -5.163 1.00 0.00 C ATOM 547 O ASN A 46 2.353 -3.974 -4.733 1.00 0.00 O ATOM 548 CB ASN A 46 2.447 -2.336 -7.580 1.00 0.00 C ATOM 549 CG ASN A 46 3.528 -3.392 -7.706 1.00 0.00 C ATOM 550 OD1 ASN A 46 4.178 -3.753 -6.725 1.00 0.00 O ATOM 551 ND2 ASN A 46 3.725 -3.895 -8.920 1.00 0.00 N ATOM 0 H ASN A 46 0.661 -0.743 -6.717 1.00 0.00 H new ATOM 0 HA ASN A 46 0.933 -3.651 -6.796 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.961 -2.201 -8.546 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.904 -1.382 -7.317 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.438 -4.609 -9.066 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.163 -3.567 -9.705 1.00 0.00 H new ATOM 558 N THR A 47 2.299 -1.740 -4.488 1.00 0.00 N ATOM 559 CA THR A 47 2.936 -1.765 -3.175 1.00 0.00 C ATOM 560 C THR A 47 1.921 -2.023 -2.063 1.00 0.00 C ATOM 561 O THR A 47 2.289 -2.417 -0.957 1.00 0.00 O ATOM 562 CB THR A 47 3.670 -0.448 -2.913 1.00 0.00 C ATOM 563 OG1 THR A 47 2.750 0.610 -2.711 1.00 0.00 O ATOM 564 CG2 THR A 47 4.596 -0.044 -4.041 1.00 0.00 C ATOM 0 H THR A 47 2.064 -0.807 -4.827 1.00 0.00 H new ATOM 0 HA THR A 47 3.654 -2.585 -3.175 1.00 0.00 H new ATOM 0 HB THR A 47 4.268 -0.625 -2.019 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.133 0.656 -3.471 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.085 0.898 -3.791 1.00 0.00 H new ATOM 0 HG22 THR A 47 5.351 -0.817 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.020 0.078 -4.958 1.00 0.00 H new ATOM 572 N ALA A 48 0.643 -1.801 -2.359 1.00 0.00 N ATOM 573 CA ALA A 48 -0.417 -2.011 -1.377 1.00 0.00 C ATOM 574 C ALA A 48 -0.380 -3.431 -0.820 1.00 0.00 C ATOM 575 O ALA A 48 -0.070 -4.382 -1.536 1.00 0.00 O ATOM 576 CB ALA A 48 -1.774 -1.720 -1.997 1.00 0.00 C ATOM 0 H ALA A 48 0.317 -1.476 -3.269 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.252 -1.322 -0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.555 -1.880 -1.254 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.804 -0.685 -2.337 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.937 -2.386 -2.845 1.00 0.00 H new ATOM 582 N GLN A 49 -0.700 -3.564 0.464 1.00 0.00 N ATOM 583 CA GLN A 49 -0.706 -4.866 1.121 1.00 0.00 C ATOM 584 C GLN A 49 -2.120 -5.439 1.212 1.00 0.00 C ATOM 585 O GLN A 49 -2.323 -6.516 1.769 1.00 0.00 O ATOM 586 CB GLN A 49 -0.098 -4.754 2.521 1.00 0.00 C ATOM 587 CG GLN A 49 1.389 -5.071 2.566 1.00 0.00 C ATOM 588 CD GLN A 49 1.801 -5.747 3.858 1.00 0.00 C ATOM 589 OE1 GLN A 49 1.018 -5.834 4.804 1.00 0.00 O ATOM 590 NE2 GLN A 49 3.037 -6.232 3.904 1.00 0.00 N ATOM 0 H GLN A 49 -0.959 -2.785 1.070 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.104 -5.546 0.519 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.257 -3.744 2.897 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.626 -5.431 3.193 1.00 0.00 H new ATOM 0 HG2 GLN A 49 1.645 -5.716 1.725 1.00 0.00 H new ATOM 0 HG3 GLN A 49 1.957 -4.149 2.445 1.00 0.00 H new ATOM 0 HE21 GLN A 49 3.652 -6.138 3.096 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.371 -6.699 4.747 1.00 0.00 H new ATOM 599 N THR A 50 -3.096 -4.713 0.668 1.00 0.00 N ATOM 600 CA THR A 50 -4.482 -5.159 0.696 1.00 0.00 C ATOM 601 C THR A 50 -5.383 -4.193 -0.070 1.00 0.00 C ATOM 602 O THR A 50 -5.000 -3.057 -0.346 1.00 0.00 O ATOM 603 CB THR A 50 -4.959 -5.301 2.143 1.00 0.00 C ATOM 604 OG1 THR A 50 -6.061 -6.185 2.224 1.00 0.00 O ATOM 605 CG2 THR A 50 -5.372 -3.991 2.776 1.00 0.00 C ATOM 0 H THR A 50 -2.950 -3.816 0.204 1.00 0.00 H new ATOM 0 HA THR A 50 -4.539 -6.132 0.208 1.00 0.00 H new ATOM 0 HB THR A 50 -4.099 -5.689 2.689 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.204 -6.611 1.353 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.698 -4.169 3.801 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.525 -3.305 2.779 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.191 -3.553 2.205 1.00 0.00 H new ATOM 613 N CYS A 51 -6.582 -4.654 -0.407 1.00 0.00 N ATOM 614 CA CYS A 51 -7.542 -3.833 -1.138 1.00 0.00 C ATOM 615 C CYS A 51 -8.936 -4.450 -1.081 1.00 0.00 C ATOM 616 O CYS A 51 -9.142 -5.480 -0.437 1.00 0.00 O ATOM 617 CB CYS A 51 -7.103 -3.667 -2.594 1.00 0.00 C ATOM 618 SG CYS A 51 -6.556 -5.216 -3.384 1.00 0.00 S ATOM 0 H CYS A 51 -6.913 -5.593 -0.186 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.577 -2.852 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.932 -3.251 -3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -6.290 -2.942 -2.637 1.00 0.00 H new ATOM 623 N THR A 52 -9.893 -3.817 -1.753 1.00 0.00 N ATOM 624 CA THR A 52 -11.266 -4.313 -1.767 1.00 0.00 C ATOM 625 C THR A 52 -11.940 -4.079 -3.120 1.00 0.00 C ATOM 626 O THR A 52 -13.162 -4.173 -3.231 1.00 0.00 O ATOM 627 CB THR A 52 -12.081 -3.644 -0.659 1.00 0.00 C ATOM 628 OG1 THR A 52 -13.383 -4.201 -0.588 1.00 0.00 O ATOM 629 CG2 THR A 52 -12.232 -2.150 -0.844 1.00 0.00 C ATOM 0 H THR A 52 -9.745 -2.964 -2.292 1.00 0.00 H new ATOM 0 HA THR A 52 -11.228 -5.388 -1.593 1.00 0.00 H new ATOM 0 HB THR A 52 -11.522 -3.825 0.259 1.00 0.00 H new ATOM 0 HG1 THR A 52 -13.705 -4.396 -1.493 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.820 -1.739 -0.023 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.247 -1.683 -0.853 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.737 -1.950 -1.789 1.00 0.00 H new ATOM 637 N ASN A 53 -11.143 -3.781 -4.146 1.00 0.00 N ATOM 638 CA ASN A 53 -11.675 -3.544 -5.490 1.00 0.00 C ATOM 639 C ASN A 53 -10.598 -2.974 -6.411 1.00 0.00 C ATOM 640 O ASN A 53 -10.874 -2.100 -7.233 1.00 0.00 O ATOM 641 CB ASN A 53 -12.873 -2.585 -5.436 1.00 0.00 C ATOM 642 CG ASN A 53 -14.141 -3.216 -5.979 1.00 0.00 C ATOM 643 OD1 ASN A 53 -14.420 -3.141 -7.176 1.00 0.00 O ATOM 644 ND2 ASN A 53 -14.915 -3.843 -5.100 1.00 0.00 N ATOM 0 H ASN A 53 -10.129 -3.698 -4.074 1.00 0.00 H new ATOM 0 HA ASN A 53 -12.005 -4.502 -5.891 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.038 -2.272 -4.405 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -12.643 -1.687 -6.009 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -15.780 -4.287 -5.408 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -14.644 -3.880 -4.117 1.00 0.00 H new ATOM 651 N SER A 54 -9.373 -3.468 -6.267 1.00 0.00 N ATOM 652 CA SER A 54 -8.257 -2.996 -7.083 1.00 0.00 C ATOM 653 C SER A 54 -8.043 -3.884 -8.304 1.00 0.00 C ATOM 654 O SER A 54 -8.784 -4.841 -8.529 1.00 0.00 O ATOM 655 CB SER A 54 -6.977 -2.940 -6.249 1.00 0.00 C ATOM 656 OG SER A 54 -6.958 -1.790 -5.420 1.00 0.00 O ATOM 0 H SER A 54 -9.127 -4.194 -5.594 1.00 0.00 H new ATOM 0 HA SER A 54 -8.504 -1.994 -7.433 1.00 0.00 H new ATOM 0 HB2 SER A 54 -6.900 -3.837 -5.634 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.109 -2.931 -6.909 1.00 0.00 H new ATOM 0 HG SER A 54 -6.065 -1.387 -5.441 1.00 0.00 H new ATOM 662 N LYS A 55 -7.019 -3.557 -9.090 1.00 0.00 N ATOM 663 CA LYS A 55 -6.699 -4.321 -10.289 1.00 0.00 C ATOM 664 C LYS A 55 -5.188 -4.481 -10.450 1.00 0.00 C ATOM 665 O LYS A 55 -4.701 -4.786 -11.539 1.00 0.00 O ATOM 666 CB LYS A 55 -7.276 -3.623 -11.520 1.00 0.00 C ATOM 667 CG LYS A 55 -8.794 -3.563 -11.526 1.00 0.00 C ATOM 668 CD LYS A 55 -9.301 -2.404 -12.368 1.00 0.00 C ATOM 669 CE LYS A 55 -9.688 -2.858 -13.768 1.00 0.00 C ATOM 670 NZ LYS A 55 -11.165 -2.910 -13.949 1.00 0.00 N ATOM 0 H LYS A 55 -6.398 -2.767 -8.916 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.142 -5.312 -10.189 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.880 -2.609 -11.572 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -6.937 -4.144 -12.416 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.195 -4.499 -11.914 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.159 -3.459 -10.504 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.163 -1.949 -11.881 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -8.530 -1.636 -12.434 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -9.257 -2.177 -14.502 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.264 -3.844 -13.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -11.385 -3.224 -14.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.575 -3.579 -13.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.568 -1.964 -13.792 1.00 0.00 H new ATOM 684 N ASP A 56 -4.452 -4.285 -9.360 1.00 0.00 N ATOM 685 CA ASP A 56 -3.001 -4.420 -9.382 1.00 0.00 C ATOM 686 C ASP A 56 -2.474 -4.908 -8.036 1.00 0.00 C ATOM 687 O ASP A 56 -1.294 -4.751 -7.727 1.00 0.00 O ATOM 688 CB ASP A 56 -2.349 -3.087 -9.757 1.00 0.00 C ATOM 689 CG ASP A 56 -1.752 -3.106 -11.151 1.00 0.00 C ATOM 690 OD1 ASP A 56 -2.412 -3.634 -12.071 1.00 0.00 O ATOM 691 OD2 ASP A 56 -0.627 -2.592 -11.323 1.00 0.00 O ATOM 0 H ASP A 56 -4.838 -4.032 -8.450 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.742 -5.164 -10.136 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -3.092 -2.292 -9.694 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.568 -2.852 -9.034 1.00 0.00 H new ATOM 696 N CYS A 57 -3.359 -5.504 -7.241 1.00 0.00 N ATOM 697 CA CYS A 57 -2.992 -6.016 -5.929 1.00 0.00 C ATOM 698 C CYS A 57 -2.220 -7.328 -6.047 1.00 0.00 C ATOM 699 O CYS A 57 -2.667 -8.368 -5.562 1.00 0.00 O ATOM 700 CB CYS A 57 -4.249 -6.219 -5.081 1.00 0.00 C ATOM 701 SG CYS A 57 -4.683 -4.787 -4.040 1.00 0.00 S ATOM 0 H CYS A 57 -4.339 -5.643 -7.487 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.344 -5.286 -5.445 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.087 -6.442 -5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.106 -7.090 -4.441 1.00 0.00 H new ATOM 706 N PHE A 58 -1.061 -7.273 -6.694 1.00 0.00 N ATOM 707 CA PHE A 58 -0.231 -8.459 -6.873 1.00 0.00 C ATOM 708 C PHE A 58 0.509 -8.803 -5.584 1.00 0.00 C ATOM 709 O PHE A 58 0.793 -9.970 -5.313 1.00 0.00 O ATOM 710 CB PHE A 58 0.780 -8.251 -8.006 1.00 0.00 C ATOM 711 CG PHE A 58 0.282 -7.427 -9.128 1.00 0.00 C ATOM 712 CD1 PHE A 58 -0.478 -7.998 -10.128 1.00 0.00 C ATOM 713 CD2 PHE A 58 0.599 -6.085 -9.197 1.00 0.00 C ATOM 714 CE1 PHE A 58 -0.919 -7.240 -11.179 1.00 0.00 C ATOM 715 CE2 PHE A 58 0.165 -5.325 -10.249 1.00 0.00 C ATOM 716 CZ PHE A 58 -0.594 -5.906 -11.237 1.00 0.00 C ATOM 0 H PHE A 58 -0.675 -6.422 -7.103 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.890 -9.287 -7.134 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.674 -7.782 -7.596 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.079 -9.225 -8.392 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.726 -9.048 -10.081 1.00 0.00 H new ATOM 0 HD2 PHE A 58 1.193 -5.633 -8.416 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.519 -7.688 -11.958 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.417 -4.276 -10.303 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.939 -5.308 -12.068 1.00 0.00 H new ATOM 726 N GLU A 59 0.826 -7.779 -4.798 1.00 0.00 N ATOM 727 CA GLU A 59 1.543 -7.972 -3.541 1.00 0.00 C ATOM 728 C GLU A 59 0.604 -7.889 -2.337 1.00 0.00 C ATOM 729 O GLU A 59 1.010 -8.163 -1.208 1.00 0.00 O ATOM 730 CB GLU A 59 2.653 -6.929 -3.405 1.00 0.00 C ATOM 731 CG GLU A 59 3.658 -7.250 -2.310 1.00 0.00 C ATOM 732 CD GLU A 59 4.526 -8.445 -2.648 1.00 0.00 C ATOM 733 OE1 GLU A 59 3.983 -9.567 -2.739 1.00 0.00 O ATOM 734 OE2 GLU A 59 5.749 -8.261 -2.821 1.00 0.00 O ATOM 0 H GLU A 59 0.598 -6.807 -5.009 1.00 0.00 H new ATOM 0 HA GLU A 59 1.979 -8.971 -3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.179 -6.844 -4.356 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.204 -5.957 -3.201 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.293 -6.381 -2.139 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.126 -7.444 -1.379 1.00 0.00 H new ATOM 741 N ALA A 60 -0.650 -7.507 -2.576 1.00 0.00 N ATOM 742 CA ALA A 60 -1.627 -7.391 -1.498 1.00 0.00 C ATOM 743 C ALA A 60 -1.768 -8.702 -0.733 1.00 0.00 C ATOM 744 O ALA A 60 -1.260 -9.739 -1.155 1.00 0.00 O ATOM 745 CB ALA A 60 -2.977 -6.962 -2.050 1.00 0.00 C ATOM 0 H ALA A 60 -1.010 -7.274 -3.501 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.267 -6.631 -0.804 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.695 -6.880 -1.234 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.878 -5.996 -2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.328 -7.702 -2.769 1.00 0.00 H new ATOM 751 N ASN A 61 -2.469 -8.643 0.395 1.00 0.00 N ATOM 752 CA ASN A 61 -2.689 -9.820 1.223 1.00 0.00 C ATOM 753 C ASN A 61 -4.169 -10.183 1.265 1.00 0.00 C ATOM 754 O ASN A 61 -4.529 -11.360 1.282 1.00 0.00 O ATOM 755 CB ASN A 61 -2.174 -9.577 2.642 1.00 0.00 C ATOM 756 CG ASN A 61 -0.715 -9.165 2.666 1.00 0.00 C ATOM 757 OD1 ASN A 61 0.106 -9.702 1.923 1.00 0.00 O ATOM 758 ND2 ASN A 61 -0.385 -8.206 3.523 1.00 0.00 N ATOM 0 H ASN A 61 -2.895 -7.789 0.756 1.00 0.00 H new ATOM 0 HA ASN A 61 -2.139 -10.651 0.782 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.775 -8.801 3.116 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.302 -10.484 3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 61 0.582 -7.887 3.584 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.098 -7.788 4.120 1.00 0.00 H new ATOM 765 N THR A 62 -5.024 -9.164 1.278 1.00 0.00 N ATOM 766 CA THR A 62 -6.467 -9.379 1.312 1.00 0.00 C ATOM 767 C THR A 62 -7.118 -8.849 0.039 1.00 0.00 C ATOM 768 O THR A 62 -7.399 -7.656 -0.077 1.00 0.00 O ATOM 769 CB THR A 62 -7.080 -8.699 2.539 1.00 0.00 C ATOM 770 OG1 THR A 62 -6.075 -8.338 3.470 1.00 0.00 O ATOM 771 CG2 THR A 62 -8.085 -9.567 3.266 1.00 0.00 C ATOM 0 H THR A 62 -4.743 -8.183 1.266 1.00 0.00 H new ATOM 0 HA THR A 62 -6.651 -10.451 1.377 1.00 0.00 H new ATOM 0 HB THR A 62 -7.594 -7.819 2.152 1.00 0.00 H new ATOM 0 HG1 THR A 62 -5.892 -7.378 3.398 1.00 0.00 H new ATOM 0 HG21 THR A 62 -8.480 -9.025 4.125 1.00 0.00 H new ATOM 0 HG22 THR A 62 -8.902 -9.822 2.590 1.00 0.00 H new ATOM 0 HG23 THR A 62 -7.598 -10.480 3.607 1.00 0.00 H new ATOM 779 N CYS A 63 -7.347 -9.742 -0.919 1.00 0.00 N ATOM 780 CA CYS A 63 -7.956 -9.363 -2.188 1.00 0.00 C ATOM 781 C CYS A 63 -9.455 -9.647 -2.191 1.00 0.00 C ATOM 782 O CYS A 63 -9.879 -10.801 -2.221 1.00 0.00 O ATOM 783 CB CYS A 63 -7.282 -10.110 -3.340 1.00 0.00 C ATOM 784 SG CYS A 63 -5.652 -9.442 -3.805 1.00 0.00 S ATOM 0 H CYS A 63 -7.120 -10.733 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.814 -8.290 -2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -7.168 -11.158 -3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -7.937 -10.081 -4.211 1.00 0.00 H new ATOM 789 N THR A 64 -10.252 -8.583 -2.166 1.00 0.00 N ATOM 790 CA THR A 64 -11.705 -8.712 -2.172 1.00 0.00 C ATOM 791 C THR A 64 -12.308 -7.912 -3.322 1.00 0.00 C ATOM 792 O THR A 64 -12.409 -6.690 -3.251 1.00 0.00 O ATOM 793 CB THR A 64 -12.290 -8.237 -0.840 1.00 0.00 C ATOM 794 OG1 THR A 64 -11.382 -7.380 -0.170 1.00 0.00 O ATOM 795 CG2 THR A 64 -12.631 -9.372 0.103 1.00 0.00 C ATOM 0 H THR A 64 -9.915 -7.621 -2.141 1.00 0.00 H new ATOM 0 HA THR A 64 -11.954 -9.764 -2.309 1.00 0.00 H new ATOM 0 HB THR A 64 -13.210 -7.713 -1.099 1.00 0.00 H new ATOM 0 HG1 THR A 64 -11.775 -7.086 0.678 1.00 0.00 H new ATOM 0 HG21 THR A 64 -13.041 -8.966 1.028 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.368 -10.025 -0.365 1.00 0.00 H new ATOM 0 HG23 THR A 64 -11.730 -9.943 0.326 1.00 0.00 H new ATOM 803 N ASP A 65 -12.704 -8.611 -4.383 1.00 0.00 N ATOM 804 CA ASP A 65 -13.294 -7.964 -5.555 1.00 0.00 C ATOM 805 C ASP A 65 -12.222 -7.274 -6.396 1.00 0.00 C ATOM 806 O ASP A 65 -12.504 -6.308 -7.106 1.00 0.00 O ATOM 807 CB ASP A 65 -14.364 -6.950 -5.138 1.00 0.00 C ATOM 808 CG ASP A 65 -15.246 -7.464 -4.016 1.00 0.00 C ATOM 809 OD1 ASP A 65 -15.260 -8.691 -3.788 1.00 0.00 O ATOM 810 OD2 ASP A 65 -15.923 -6.639 -3.367 1.00 0.00 O ATOM 0 H ASP A 65 -12.628 -9.625 -4.456 1.00 0.00 H new ATOM 0 HA ASP A 65 -13.764 -8.740 -6.159 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -13.880 -6.026 -4.821 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -14.984 -6.706 -6.000 1.00 0.00 H new ATOM 815 N SER A 66 -10.995 -7.779 -6.313 1.00 0.00 N ATOM 816 CA SER A 66 -9.880 -7.218 -7.069 1.00 0.00 C ATOM 817 C SER A 66 -9.289 -8.268 -8.004 1.00 0.00 C ATOM 818 O SER A 66 -9.237 -9.447 -7.668 1.00 0.00 O ATOM 819 CB SER A 66 -8.799 -6.698 -6.120 1.00 0.00 C ATOM 820 OG SER A 66 -9.371 -5.972 -5.044 1.00 0.00 O ATOM 0 H SER A 66 -10.747 -8.577 -5.729 1.00 0.00 H new ATOM 0 HA SER A 66 -10.255 -6.386 -7.665 1.00 0.00 H new ATOM 0 HB2 SER A 66 -8.219 -7.535 -5.731 1.00 0.00 H new ATOM 0 HB3 SER A 66 -8.107 -6.058 -6.668 1.00 0.00 H new ATOM 0 HG SER A 66 -8.661 -5.668 -4.440 1.00 0.00 H new ATOM 826 N THR A 67 -8.853 -7.836 -9.181 1.00 0.00 N ATOM 827 CA THR A 67 -8.276 -8.752 -10.161 1.00 0.00 C ATOM 828 C THR A 67 -6.759 -8.622 -10.219 1.00 0.00 C ATOM 829 O THR A 67 -6.196 -7.592 -9.848 1.00 0.00 O ATOM 830 CB THR A 67 -8.875 -8.496 -11.547 1.00 0.00 C ATOM 831 OG1 THR A 67 -8.055 -9.051 -12.563 1.00 0.00 O ATOM 832 CG2 THR A 67 -9.059 -7.029 -11.861 1.00 0.00 C ATOM 0 H THR A 67 -8.887 -6.862 -9.481 1.00 0.00 H new ATOM 0 HA THR A 67 -8.518 -9.767 -9.847 1.00 0.00 H new ATOM 0 HB THR A 67 -9.855 -8.973 -11.525 1.00 0.00 H new ATOM 0 HG1 THR A 67 -8.457 -8.877 -13.440 1.00 0.00 H new ATOM 0 HG21 THR A 67 -9.487 -6.921 -12.858 1.00 0.00 H new ATOM 0 HG22 THR A 67 -9.730 -6.581 -11.128 1.00 0.00 H new ATOM 0 HG23 THR A 67 -8.093 -6.525 -11.825 1.00 0.00 H new ATOM 840 N ASN A 68 -6.104 -9.677 -10.698 1.00 0.00 N ATOM 841 CA ASN A 68 -4.648 -9.690 -10.820 1.00 0.00 C ATOM 842 C ASN A 68 -3.973 -9.684 -9.448 1.00 0.00 C ATOM 843 O ASN A 68 -3.190 -8.788 -9.133 1.00 0.00 O ATOM 844 CB ASN A 68 -4.174 -8.491 -11.650 1.00 0.00 C ATOM 845 CG ASN A 68 -3.777 -8.885 -13.060 1.00 0.00 C ATOM 846 OD1 ASN A 68 -3.224 -9.963 -13.282 1.00 0.00 O ATOM 847 ND2 ASN A 68 -4.057 -8.012 -14.020 1.00 0.00 N ATOM 0 H ASN A 68 -6.559 -10.535 -11.008 1.00 0.00 H new ATOM 0 HA ASN A 68 -4.363 -10.611 -11.329 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.968 -7.746 -11.694 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -3.324 -8.022 -11.154 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -3.813 -8.222 -14.988 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -4.516 -7.131 -13.790 1.00 0.00 H new ATOM 854 N CYS A 69 -4.276 -10.693 -8.638 1.00 0.00 N ATOM 855 CA CYS A 69 -3.691 -10.806 -7.306 1.00 0.00 C ATOM 856 C CYS A 69 -2.697 -11.963 -7.248 1.00 0.00 C ATOM 857 O CYS A 69 -3.004 -13.038 -6.732 1.00 0.00 O ATOM 858 CB CYS A 69 -4.789 -11.001 -6.260 1.00 0.00 C ATOM 859 SG CYS A 69 -5.682 -9.471 -5.833 1.00 0.00 S ATOM 0 H CYS A 69 -4.923 -11.444 -8.880 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.156 -9.882 -7.088 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.504 -11.736 -6.630 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.345 -11.416 -5.355 1.00 0.00 H new ATOM 864 N TYR A 70 -1.506 -11.732 -7.789 1.00 0.00 N ATOM 865 CA TYR A 70 -0.460 -12.743 -7.814 1.00 0.00 C ATOM 866 C TYR A 70 -0.085 -13.186 -6.406 1.00 0.00 C ATOM 867 O TYR A 70 0.797 -12.604 -5.773 1.00 0.00 O ATOM 868 CB TYR A 70 0.777 -12.211 -8.540 1.00 0.00 C ATOM 869 CG TYR A 70 0.686 -12.320 -10.044 1.00 0.00 C ATOM 870 CD1 TYR A 70 -0.365 -11.735 -10.739 1.00 0.00 C ATOM 871 CD2 TYR A 70 1.649 -13.011 -10.770 1.00 0.00 C ATOM 872 CE1 TYR A 70 -0.455 -11.835 -12.114 1.00 0.00 C ATOM 873 CE2 TYR A 70 1.567 -13.114 -12.146 1.00 0.00 C ATOM 874 CZ TYR A 70 0.514 -12.526 -12.813 1.00 0.00 C ATOM 875 OH TYR A 70 0.427 -12.628 -14.183 1.00 0.00 O ATOM 0 H TYR A 70 -1.241 -10.846 -8.219 1.00 0.00 H new ATOM 0 HA TYR A 70 -0.847 -13.609 -8.352 1.00 0.00 H new ATOM 0 HB2 TYR A 70 0.927 -11.166 -8.268 1.00 0.00 H new ATOM 0 HB3 TYR A 70 1.654 -12.759 -8.196 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -1.125 -11.193 -10.195 1.00 0.00 H new ATOM 0 HD2 TYR A 70 2.475 -13.475 -10.251 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -1.279 -11.375 -12.639 1.00 0.00 H new ATOM 0 HE2 TYR A 70 2.325 -13.653 -12.696 1.00 0.00 H new ATOM 0 HH TYR A 70 1.188 -13.145 -14.521 1.00 0.00 H new ATOM 885 N LYS A 71 -0.759 -14.228 -5.934 1.00 0.00 N ATOM 886 CA LYS A 71 -0.511 -14.788 -4.604 1.00 0.00 C ATOM 887 C LYS A 71 -1.266 -14.022 -3.522 1.00 0.00 C ATOM 888 O LYS A 71 -0.694 -13.186 -2.823 1.00 0.00 O ATOM 889 CB LYS A 71 0.987 -14.801 -4.284 1.00 0.00 C ATOM 890 CG LYS A 71 1.386 -15.875 -3.286 1.00 0.00 C ATOM 891 CD LYS A 71 2.889 -16.093 -3.274 1.00 0.00 C ATOM 892 CE LYS A 71 3.629 -14.847 -2.816 1.00 0.00 C ATOM 893 NZ LYS A 71 4.812 -15.180 -1.976 1.00 0.00 N ATOM 0 H LYS A 71 -1.491 -14.709 -6.457 1.00 0.00 H new ATOM 0 HA LYS A 71 -0.878 -15.814 -4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 71 1.546 -14.949 -5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.275 -13.826 -3.890 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.051 -15.589 -2.289 1.00 0.00 H new ATOM 0 HG3 LYS A 71 0.884 -16.810 -3.535 1.00 0.00 H new ATOM 0 HD2 LYS A 71 3.132 -16.925 -2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 71 3.225 -16.371 -4.273 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.951 -14.276 -3.687 1.00 0.00 H new ATOM 0 HE3 LYS A 71 2.950 -14.209 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 5.289 -14.303 -1.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 4.502 -15.703 -1.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 5.473 -15.767 -2.524 1.00 0.00 H new ATOM 907 N ALA A 72 -2.553 -14.324 -3.383 1.00 0.00 N ATOM 908 CA ALA A 72 -3.391 -13.681 -2.378 1.00 0.00 C ATOM 909 C ALA A 72 -4.079 -14.726 -1.507 1.00 0.00 C ATOM 910 O ALA A 72 -4.529 -15.760 -2.002 1.00 0.00 O ATOM 911 CB ALA A 72 -4.418 -12.777 -3.046 1.00 0.00 C ATOM 0 H ALA A 72 -3.040 -15.013 -3.957 1.00 0.00 H new ATOM 0 HA ALA A 72 -2.757 -13.068 -1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -5.037 -12.304 -2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -3.905 -12.009 -3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -5.049 -13.370 -3.708 1.00 0.00 H new ATOM 917 N THR A 73 -4.155 -14.457 -0.207 1.00 0.00 N ATOM 918 CA THR A 73 -4.786 -15.385 0.726 1.00 0.00 C ATOM 919 C THR A 73 -6.305 -15.327 0.613 1.00 0.00 C ATOM 920 O THR A 73 -6.994 -16.318 0.860 1.00 0.00 O ATOM 921 CB THR A 73 -4.354 -15.073 2.161 1.00 0.00 C ATOM 922 OG1 THR A 73 -4.858 -16.047 3.057 1.00 0.00 O ATOM 923 CG2 THR A 73 -4.819 -13.718 2.649 1.00 0.00 C ATOM 0 H THR A 73 -3.789 -13.608 0.223 1.00 0.00 H new ATOM 0 HA THR A 73 -4.462 -16.393 0.469 1.00 0.00 H new ATOM 0 HB THR A 73 -3.264 -15.077 2.141 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.571 -15.832 3.969 1.00 0.00 H new ATOM 0 HG21 THR A 73 -4.478 -13.563 3.673 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.407 -12.939 2.007 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.908 -13.674 2.619 1.00 0.00 H new ATOM 931 N ALA A 74 -6.823 -14.164 0.237 1.00 0.00 N ATOM 932 CA ALA A 74 -8.261 -13.982 0.089 1.00 0.00 C ATOM 933 C ALA A 74 -8.634 -13.754 -1.370 1.00 0.00 C ATOM 934 O ALA A 74 -8.069 -12.887 -2.037 1.00 0.00 O ATOM 935 CB ALA A 74 -8.734 -12.817 0.946 1.00 0.00 C ATOM 0 H ALA A 74 -6.269 -13.333 0.029 1.00 0.00 H new ATOM 0 HA ALA A 74 -8.757 -14.892 0.426 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -9.810 -12.691 0.827 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -8.506 -13.019 1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -8.225 -11.905 0.633 1.00 0.00 H new ATOM 941 N CYS A 75 -9.587 -14.537 -1.865 1.00 0.00 N ATOM 942 CA CYS A 75 -10.027 -14.415 -3.249 1.00 0.00 C ATOM 943 C CYS A 75 -11.533 -14.616 -3.374 1.00 0.00 C ATOM 944 O CYS A 75 -11.997 -15.693 -3.752 1.00 0.00 O ATOM 945 CB CYS A 75 -9.293 -15.423 -4.134 1.00 0.00 C ATOM 946 SG CYS A 75 -9.310 -15.000 -5.905 1.00 0.00 S ATOM 0 H CYS A 75 -10.068 -15.260 -1.330 1.00 0.00 H new ATOM 0 HA CYS A 75 -9.789 -13.405 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.259 -15.500 -3.799 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -9.745 -16.406 -4.001 1.00 0.00 H new ATOM 951 N THR A 76 -12.291 -13.571 -3.065 1.00 0.00 N ATOM 952 CA THR A 76 -13.745 -13.628 -3.153 1.00 0.00 C ATOM 953 C THR A 76 -14.217 -13.049 -4.482 1.00 0.00 C ATOM 954 O THR A 76 -14.433 -11.843 -4.602 1.00 0.00 O ATOM 955 CB THR A 76 -14.380 -12.861 -1.992 1.00 0.00 C ATOM 956 OG1 THR A 76 -13.847 -13.293 -0.753 1.00 0.00 O ATOM 957 CG2 THR A 76 -15.884 -13.017 -1.924 1.00 0.00 C ATOM 0 H THR A 76 -11.923 -12.673 -2.751 1.00 0.00 H new ATOM 0 HA THR A 76 -14.054 -14.672 -3.094 1.00 0.00 H new ATOM 0 HB THR A 76 -14.147 -11.812 -2.177 1.00 0.00 H new ATOM 0 HG1 THR A 76 -14.265 -12.789 -0.024 1.00 0.00 H new ATOM 0 HG21 THR A 76 -16.271 -12.448 -1.079 1.00 0.00 H new ATOM 0 HG22 THR A 76 -16.330 -12.645 -2.846 1.00 0.00 H new ATOM 0 HG23 THR A 76 -16.135 -14.070 -1.798 1.00 0.00 H new ATOM 965 N ASN A 77 -14.363 -13.913 -5.483 1.00 0.00 N ATOM 966 CA ASN A 77 -14.795 -13.478 -6.807 1.00 0.00 C ATOM 967 C ASN A 77 -13.777 -12.510 -7.399 1.00 0.00 C ATOM 968 O ASN A 77 -14.137 -11.513 -8.025 1.00 0.00 O ATOM 969 CB ASN A 77 -16.170 -12.810 -6.727 1.00 0.00 C ATOM 970 CG ASN A 77 -16.722 -12.453 -8.094 1.00 0.00 C ATOM 971 OD1 ASN A 77 -17.106 -11.310 -8.341 1.00 0.00 O ATOM 972 ND2 ASN A 77 -16.764 -13.433 -8.991 1.00 0.00 N ATOM 0 H ASN A 77 -14.189 -14.915 -5.403 1.00 0.00 H new ATOM 0 HA ASN A 77 -14.869 -14.353 -7.453 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -16.866 -13.478 -6.221 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -16.097 -11.907 -6.121 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -17.125 -13.252 -9.928 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -16.435 -14.366 -8.743 1.00 0.00 H new ATOM 979 N SER A 78 -12.500 -12.811 -7.183 1.00 0.00 N ATOM 980 CA SER A 78 -11.416 -11.972 -7.676 1.00 0.00 C ATOM 981 C SER A 78 -10.584 -12.700 -8.729 1.00 0.00 C ATOM 982 O SER A 78 -10.538 -13.930 -8.755 1.00 0.00 O ATOM 983 CB SER A 78 -10.521 -11.549 -6.511 1.00 0.00 C ATOM 984 OG SER A 78 -10.962 -10.329 -5.944 1.00 0.00 O ATOM 0 H SER A 78 -12.191 -13.635 -6.667 1.00 0.00 H new ATOM 0 HA SER A 78 -11.855 -11.090 -8.143 1.00 0.00 H new ATOM 0 HB2 SER A 78 -10.519 -12.328 -5.749 1.00 0.00 H new ATOM 0 HB3 SER A 78 -9.494 -11.441 -6.859 1.00 0.00 H new ATOM 0 HG SER A 78 -10.587 -10.232 -5.044 1.00 0.00 H new ATOM 990 N SER A 79 -9.927 -11.931 -9.593 1.00 0.00 N ATOM 991 CA SER A 79 -9.093 -12.501 -10.645 1.00 0.00 C ATOM 992 C SER A 79 -7.635 -12.586 -10.208 1.00 0.00 C ATOM 993 O SER A 79 -7.201 -11.861 -9.314 1.00 0.00 O ATOM 994 CB SER A 79 -9.201 -11.666 -11.920 1.00 0.00 C ATOM 995 OG SER A 79 -9.519 -12.477 -13.038 1.00 0.00 O ATOM 0 H SER A 79 -9.957 -10.911 -9.585 1.00 0.00 H new ATOM 0 HA SER A 79 -9.453 -13.511 -10.844 1.00 0.00 H new ATOM 0 HB2 SER A 79 -9.967 -10.901 -11.793 1.00 0.00 H new ATOM 0 HB3 SER A 79 -8.259 -11.148 -12.099 1.00 0.00 H new ATOM 0 HG SER A 79 -9.584 -11.918 -13.840 1.00 0.00 H new ATOM 1001 N GLY A 80 -6.884 -13.479 -10.846 1.00 0.00 N ATOM 1002 CA GLY A 80 -5.480 -13.646 -10.515 1.00 0.00 C ATOM 1003 C GLY A 80 -5.271 -14.525 -9.298 1.00 0.00 C ATOM 1004 O GLY A 80 -4.457 -15.448 -9.323 1.00 0.00 O ATOM 0 H GLY A 80 -7.224 -14.091 -11.588 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -4.958 -14.081 -11.367 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -5.034 -12.668 -10.334 1.00 0.00 H new ATOM 1008 N CYS A 81 -6.009 -14.240 -8.229 1.00 0.00 N ATOM 1009 CA CYS A 81 -5.900 -15.014 -6.997 1.00 0.00 C ATOM 1010 C CYS A 81 -6.705 -16.306 -7.102 1.00 0.00 C ATOM 1011 O CYS A 81 -7.524 -16.462 -8.007 1.00 0.00 O ATOM 1012 CB CYS A 81 -6.386 -14.187 -5.803 1.00 0.00 C ATOM 1013 SG CYS A 81 -8.027 -13.432 -6.038 1.00 0.00 S ATOM 0 H CYS A 81 -6.688 -13.480 -8.191 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.851 -15.269 -6.845 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -6.415 -14.826 -4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -5.661 -13.398 -5.602 1.00 0.00 H new ATOM 1018 N PRO A 82 -6.483 -17.258 -6.175 1.00 0.00 N ATOM 1019 CA PRO A 82 -7.196 -18.538 -6.176 1.00 0.00 C ATOM 1020 C PRO A 82 -8.696 -18.375 -6.405 1.00 0.00 C ATOM 1021 O PRO A 82 -9.457 -18.134 -5.467 1.00 0.00 O ATOM 1022 CB PRO A 82 -6.917 -19.087 -4.778 1.00 0.00 C ATOM 1023 CG PRO A 82 -5.583 -18.529 -4.424 1.00 0.00 C ATOM 1024 CD PRO A 82 -5.523 -17.164 -5.057 1.00 0.00 C ATOM 0 HA PRO A 82 -6.866 -19.192 -6.983 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -7.681 -18.773 -4.067 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -6.906 -20.177 -4.773 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -5.462 -18.463 -3.343 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -4.782 -19.167 -4.796 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -5.804 -16.382 -4.352 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -4.519 -16.929 -5.409 1.00 0.00 H new