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 67 THR OG1 : rot 180:sc= -3.4! USER MOD Set 1.2: A 68 ASN : amide:sc= -1.01 K(o=-4.4,f=-3.1) USER MOD Set 2.1: A 50 THR OG1 : rot 12:sc= -0.122 USER MOD Set 2.2: A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 50:sc= 0.826 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -48:sc= 0.861 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -2.35 X(o=-2.3,f=-2.3) USER MOD Single : A 23 ASN : amide:sc= -2.47 K(o=-2.5,f=-1.3) USER MOD Single : A 26 THR OG1 : rot 170:sc= -1.94! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.1 K(o=-1.1,f=-1.9) USER MOD Single : A 30 SER OG : rot 60:sc= -4.83! USER MOD Single : A 31 GLN : amide:sc= -0.156 K(o=-0.16,f=-1!) USER MOD Single : A 32 HIS : no HD1:sc= -0.373 X(o=-0.37,f=-0.64) USER MOD Single : A 35 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00719) USER MOD Single : A 37 ASN : amide:sc= 0.119 X(o=0.12,f=-0.041) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -122:sc= -1.67! USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.151! USER MOD Single : A 46 ASN : amide:sc= -6.25! C(o=-6.2!,f=-13!) USER MOD Single : A 47 THR OG1 : rot -69:sc= 0.251 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot -32:sc= 0.442 USER MOD Single : A 53 ASN : amide:sc= -0.0472 X(o=-0.047,f=0) USER MOD Single : A 54 SER OG : rot -134:sc= 1.98 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.219 X(o=-0.22,f=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0.0133 USER MOD Single : A 66 SER OG : rot -156:sc= -0.5 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= -0.0038 X(o=-0.0038,f=-0.088) USER MOD Single : A 78 SER OG : rot -76:sc= -0.0931 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -4.703 15.428 -5.710 1.00 0.00 N ATOM 81 CA CYS A 8 -4.331 15.555 -4.306 1.00 0.00 C ATOM 82 C CYS A 8 -2.828 15.761 -4.156 1.00 0.00 C ATOM 83 O CYS A 8 -2.223 15.313 -3.182 1.00 0.00 O ATOM 84 CB CYS A 8 -4.769 14.313 -3.527 1.00 0.00 C ATOM 85 SG CYS A 8 -6.535 14.301 -3.079 1.00 0.00 S ATOM 0 HA CYS A 8 -4.840 16.429 -3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.550 13.427 -4.123 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.174 14.239 -2.617 1.00 0.00 H new ATOM 90 N THR A 9 -2.229 16.444 -5.128 1.00 0.00 N ATOM 91 CA THR A 9 -0.796 16.711 -5.103 1.00 0.00 C ATOM 92 C THR A 9 -0.487 17.923 -4.229 1.00 0.00 C ATOM 93 O THR A 9 -0.190 19.006 -4.733 1.00 0.00 O ATOM 94 CB THR A 9 -0.273 16.945 -6.522 1.00 0.00 C ATOM 95 OG1 THR A 9 -0.894 18.075 -7.106 1.00 0.00 O ATOM 96 CG2 THR A 9 -0.501 15.767 -7.446 1.00 0.00 C ATOM 0 H THR A 9 -2.714 16.822 -5.942 1.00 0.00 H new ATOM 0 HA THR A 9 -0.296 15.840 -4.679 1.00 0.00 H new ATOM 0 HB THR A 9 0.801 17.098 -6.412 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.845 18.832 -6.486 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.107 15.999 -8.435 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.009 14.889 -7.049 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.569 15.564 -7.520 1.00 0.00 H new ATOM 104 N SER A 10 -0.560 17.733 -2.916 1.00 0.00 N ATOM 105 CA SER A 10 -0.290 18.811 -1.972 1.00 0.00 C ATOM 106 C SER A 10 -0.269 18.286 -0.540 1.00 0.00 C ATOM 107 O SER A 10 0.627 18.615 0.238 1.00 0.00 O ATOM 108 CB SER A 10 -1.344 19.912 -2.108 1.00 0.00 C ATOM 109 OG SER A 10 -1.316 20.785 -0.993 1.00 0.00 O ATOM 0 H SER A 10 -0.804 16.843 -2.482 1.00 0.00 H new ATOM 0 HA SER A 10 0.691 19.226 -2.203 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.167 20.479 -3.022 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.333 19.464 -2.198 1.00 0.00 H new ATOM 0 HG SER A 10 -1.998 21.480 -1.105 1.00 0.00 H new ATOM 115 N CYS A 11 -1.258 17.468 -0.200 1.00 0.00 N ATOM 116 CA CYS A 11 -1.352 16.896 1.138 1.00 0.00 C ATOM 117 C CYS A 11 -0.397 15.717 1.292 1.00 0.00 C ATOM 118 O CYS A 11 0.263 15.314 0.336 1.00 0.00 O ATOM 119 CB CYS A 11 -2.786 16.447 1.425 1.00 0.00 C ATOM 120 SG CYS A 11 -4.056 17.669 0.963 1.00 0.00 S ATOM 0 H CYS A 11 -2.007 17.186 -0.833 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.070 17.666 1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.979 15.518 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.880 16.226 2.488 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.235 17.197 1.242 1.00 0.00 H new ATOM 125 N THR A 12 -0.329 15.170 2.501 1.00 0.00 N ATOM 126 CA THR A 12 0.544 14.037 2.778 1.00 0.00 C ATOM 127 C THR A 12 -0.102 13.082 3.774 1.00 0.00 C ATOM 128 O THR A 12 0.577 12.490 4.614 1.00 0.00 O ATOM 129 CB THR A 12 1.889 14.524 3.319 1.00 0.00 C ATOM 130 OG1 THR A 12 2.777 13.437 3.509 1.00 0.00 O ATOM 131 CG2 THR A 12 1.772 15.258 4.639 1.00 0.00 C ATOM 0 H THR A 12 -0.868 15.493 3.304 1.00 0.00 H new ATOM 0 HA THR A 12 0.708 13.500 1.844 1.00 0.00 H new ATOM 0 HB THR A 12 2.269 15.217 2.568 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.320 12.723 4.000 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.761 15.577 4.967 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.132 16.132 4.514 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.338 14.595 5.387 1.00 0.00 H new ATOM 139 N GLY A 13 -1.421 12.936 3.677 1.00 0.00 N ATOM 140 CA GLY A 13 -2.138 12.053 4.578 1.00 0.00 C ATOM 141 C GLY A 13 -2.735 10.855 3.863 1.00 0.00 C ATOM 142 O GLY A 13 -2.076 9.829 3.701 1.00 0.00 O ATOM 0 H GLY A 13 -2.005 13.414 2.990 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.460 11.706 5.358 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.933 12.611 5.072 1.00 0.00 H new ATOM 146 N ALA A 14 -3.988 10.987 3.437 1.00 0.00 N ATOM 147 CA ALA A 14 -4.674 9.907 2.738 1.00 0.00 C ATOM 148 C ALA A 14 -5.154 10.360 1.363 1.00 0.00 C ATOM 149 O ALA A 14 -5.594 11.497 1.191 1.00 0.00 O ATOM 150 CB ALA A 14 -5.843 9.400 3.568 1.00 0.00 C ATOM 0 H ALA A 14 -4.548 11.830 3.564 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.965 9.092 2.595 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.346 8.594 3.034 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.476 9.028 4.524 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.546 10.214 3.742 1.00 0.00 H new ATOM 156 N CYS A 15 -5.067 9.462 0.387 1.00 0.00 N ATOM 157 CA CYS A 15 -5.490 9.765 -0.974 1.00 0.00 C ATOM 158 C CYS A 15 -6.934 9.327 -1.207 1.00 0.00 C ATOM 159 O CYS A 15 -7.214 8.139 -1.371 1.00 0.00 O ATOM 160 CB CYS A 15 -4.562 9.077 -1.978 1.00 0.00 C ATOM 161 SG CYS A 15 -3.510 10.222 -2.928 1.00 0.00 S ATOM 0 H CYS A 15 -4.706 8.516 0.515 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.434 10.844 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.924 8.374 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.166 8.494 -2.674 1.00 0.00 H new ATOM 166 N THR A 16 -7.847 10.295 -1.221 1.00 0.00 N ATOM 167 CA THR A 16 -9.262 10.011 -1.435 1.00 0.00 C ATOM 168 C THR A 16 -9.813 10.833 -2.597 1.00 0.00 C ATOM 169 O THR A 16 -9.541 12.028 -2.708 1.00 0.00 O ATOM 170 CB THR A 16 -10.060 10.307 -0.162 1.00 0.00 C ATOM 171 OG1 THR A 16 -9.331 11.162 0.701 1.00 0.00 O ATOM 172 CG2 THR A 16 -10.422 9.063 0.621 1.00 0.00 C ATOM 0 H THR A 16 -7.631 11.283 -1.087 1.00 0.00 H new ATOM 0 HA THR A 16 -9.362 8.954 -1.682 1.00 0.00 H new ATOM 0 HB THR A 16 -10.980 10.782 -0.503 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.859 11.340 1.507 1.00 0.00 H new ATOM 0 HG21 THR A 16 -10.986 9.344 1.510 1.00 0.00 H new ATOM 0 HG22 THR A 16 -11.029 8.405 -0.001 1.00 0.00 H new ATOM 0 HG23 THR A 16 -9.512 8.543 0.918 1.00 0.00 H new ATOM 180 N GLY A 17 -10.588 10.183 -3.463 1.00 0.00 N ATOM 181 CA GLY A 17 -11.167 10.868 -4.608 1.00 0.00 C ATOM 182 C GLY A 17 -10.152 11.714 -5.356 1.00 0.00 C ATOM 183 O GLY A 17 -10.386 12.894 -5.616 1.00 0.00 O ATOM 0 H GLY A 17 -10.826 9.194 -3.392 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.594 10.132 -5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.986 11.503 -4.271 1.00 0.00 H new ATOM 187 N CYS A 18 -9.022 11.106 -5.699 1.00 0.00 N ATOM 188 CA CYS A 18 -7.963 11.803 -6.421 1.00 0.00 C ATOM 189 C CYS A 18 -7.215 10.848 -7.348 1.00 0.00 C ATOM 190 O CYS A 18 -6.865 9.736 -6.952 1.00 0.00 O ATOM 191 CB CYS A 18 -6.984 12.446 -5.438 1.00 0.00 C ATOM 192 SG CYS A 18 -7.488 14.099 -4.860 1.00 0.00 S ATOM 0 H CYS A 18 -8.815 10.130 -5.488 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.425 12.583 -7.027 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.869 11.790 -4.575 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.006 12.522 -5.913 1.00 0.00 H new ATOM 197 N GLY A 19 -6.967 11.285 -8.577 1.00 0.00 N ATOM 198 CA GLY A 19 -6.255 10.447 -9.526 1.00 0.00 C ATOM 199 C GLY A 19 -4.755 10.672 -9.486 1.00 0.00 C ATOM 200 O GLY A 19 -4.048 10.355 -10.443 1.00 0.00 O ATOM 0 H GLY A 19 -7.244 12.200 -8.933 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.468 9.400 -9.313 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.623 10.649 -10.532 1.00 0.00 H new ATOM 204 N ASN A 20 -4.268 11.221 -8.376 1.00 0.00 N ATOM 205 CA ASN A 20 -2.844 11.486 -8.210 1.00 0.00 C ATOM 206 C ASN A 20 -2.481 11.568 -6.729 1.00 0.00 C ATOM 207 O ASN A 20 -3.204 12.171 -5.936 1.00 0.00 O ATOM 208 CB ASN A 20 -2.456 12.790 -8.910 1.00 0.00 C ATOM 209 CG ASN A 20 -2.888 12.821 -10.364 1.00 0.00 C ATOM 210 OD1 ASN A 20 -3.916 13.404 -10.706 1.00 0.00 O ATOM 211 ND2 ASN A 20 -2.101 12.190 -11.228 1.00 0.00 N ATOM 0 H ASN A 20 -4.841 11.491 -7.577 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.292 10.663 -8.663 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.908 13.630 -8.382 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.375 12.922 -8.853 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.340 12.176 -12.219 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.258 11.719 -10.900 1.00 0.00 H new ATOM 218 N CYS A 21 -1.358 10.959 -6.362 1.00 0.00 N ATOM 219 CA CYS A 21 -0.903 10.968 -4.976 1.00 0.00 C ATOM 220 C CYS A 21 0.510 11.544 -4.875 1.00 0.00 C ATOM 221 O CYS A 21 1.391 11.182 -5.654 1.00 0.00 O ATOM 222 CB CYS A 21 -0.936 9.552 -4.397 1.00 0.00 C ATOM 223 SG CYS A 21 -1.643 9.450 -2.720 1.00 0.00 S ATOM 0 H CYS A 21 -0.747 10.454 -7.004 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.577 11.601 -4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.515 8.912 -5.063 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.079 9.156 -4.376 1.00 0.00 H new ATOM 228 N PRO A 22 0.747 12.456 -3.913 1.00 0.00 N ATOM 229 CA PRO A 22 2.054 13.076 -3.729 1.00 0.00 C ATOM 230 C PRO A 22 3.014 12.203 -2.924 1.00 0.00 C ATOM 231 O PRO A 22 4.092 11.851 -3.401 1.00 0.00 O ATOM 232 CB PRO A 22 1.726 14.363 -2.974 1.00 0.00 C ATOM 233 CG PRO A 22 0.471 14.073 -2.218 1.00 0.00 C ATOM 234 CD PRO A 22 -0.244 12.956 -2.942 1.00 0.00 C ATOM 0 HA PRO A 22 2.565 13.240 -4.678 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.536 14.639 -2.299 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.586 15.197 -3.662 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.699 13.782 -1.193 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.159 14.961 -2.165 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.556 12.171 -2.253 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.143 13.317 -3.442 1.00 0.00 H new ATOM 242 N ASN A 23 2.621 11.857 -1.700 1.00 0.00 N ATOM 243 CA ASN A 23 3.455 11.026 -0.837 1.00 0.00 C ATOM 244 C ASN A 23 2.620 10.371 0.259 1.00 0.00 C ATOM 245 O ASN A 23 3.112 10.118 1.359 1.00 0.00 O ATOM 246 CB ASN A 23 4.589 11.851 -0.202 1.00 0.00 C ATOM 247 CG ASN A 23 4.636 13.285 -0.699 1.00 0.00 C ATOM 248 OD1 ASN A 23 5.549 13.672 -1.428 1.00 0.00 O ATOM 249 ND2 ASN A 23 3.649 14.081 -0.304 1.00 0.00 N ATOM 0 H ASN A 23 1.733 12.139 -1.285 1.00 0.00 H new ATOM 0 HA ASN A 23 3.895 10.247 -1.459 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.466 11.852 0.881 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.543 11.368 -0.414 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.628 15.055 -0.605 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.912 13.718 0.301 1.00 0.00 H new ATOM 256 N ALA A 24 1.357 10.098 -0.047 1.00 0.00 N ATOM 257 CA ALA A 24 0.459 9.473 0.916 1.00 0.00 C ATOM 258 C ALA A 24 0.867 8.030 1.189 1.00 0.00 C ATOM 259 O ALA A 24 1.637 7.439 0.433 1.00 0.00 O ATOM 260 CB ALA A 24 -0.977 9.527 0.416 1.00 0.00 C ATOM 0 H ALA A 24 0.933 10.299 -0.952 1.00 0.00 H new ATOM 0 HA ALA A 24 0.528 10.030 1.851 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.635 9.056 1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.275 10.566 0.276 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.052 8.997 -0.534 1.00 0.00 H new ATOM 266 N VAL A 25 0.343 7.468 2.272 1.00 0.00 N ATOM 267 CA VAL A 25 0.649 6.091 2.643 1.00 0.00 C ATOM 268 C VAL A 25 -0.355 5.131 2.021 1.00 0.00 C ATOM 269 O VAL A 25 0.017 4.087 1.488 1.00 0.00 O ATOM 270 CB VAL A 25 0.652 5.887 4.175 1.00 0.00 C ATOM 271 CG1 VAL A 25 1.705 4.866 4.573 1.00 0.00 C ATOM 272 CG2 VAL A 25 0.879 7.204 4.903 1.00 0.00 C ATOM 0 H VAL A 25 -0.296 7.944 2.909 1.00 0.00 H new ATOM 0 HA VAL A 25 1.650 5.882 2.264 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.327 5.508 4.468 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.694 4.734 5.655 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.489 3.913 4.089 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.689 5.217 4.261 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.876 7.030 5.979 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.840 7.623 4.606 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.083 7.903 4.646 1.00 0.00 H new ATOM 282 N THR A 26 -1.630 5.493 2.092 1.00 0.00 N ATOM 283 CA THR A 26 -2.692 4.663 1.535 1.00 0.00 C ATOM 284 C THR A 26 -3.549 5.461 0.562 1.00 0.00 C ATOM 285 O THR A 26 -3.347 6.663 0.382 1.00 0.00 O ATOM 286 CB THR A 26 -3.572 4.105 2.654 1.00 0.00 C ATOM 287 OG1 THR A 26 -4.599 3.287 2.123 1.00 0.00 O ATOM 288 CG2 THR A 26 -4.231 5.180 3.487 1.00 0.00 C ATOM 0 H THR A 26 -1.954 6.355 2.530 1.00 0.00 H new ATOM 0 HA THR A 26 -2.227 3.837 0.997 1.00 0.00 H new ATOM 0 HB THR A 26 -2.899 3.532 3.292 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.049 2.812 2.853 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.841 4.717 4.263 1.00 0.00 H new ATOM 0 HG22 THR A 26 -3.465 5.802 3.951 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.863 5.798 2.849 1.00 0.00 H new ATOM 296 N CYS A 27 -4.510 4.789 -0.061 1.00 0.00 N ATOM 297 CA CYS A 27 -5.399 5.443 -1.011 1.00 0.00 C ATOM 298 C CYS A 27 -6.793 4.835 -0.960 1.00 0.00 C ATOM 299 O CYS A 27 -7.008 3.705 -1.403 1.00 0.00 O ATOM 300 CB CYS A 27 -4.838 5.339 -2.429 1.00 0.00 C ATOM 301 SG CYS A 27 -3.214 6.134 -2.641 1.00 0.00 S ATOM 0 H CYS A 27 -4.692 3.795 0.075 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.469 6.495 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.754 4.286 -2.700 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.546 5.791 -3.123 1.00 0.00 H new ATOM 306 N THR A 28 -7.739 5.596 -0.428 1.00 0.00 N ATOM 307 CA THR A 28 -9.117 5.142 -0.330 1.00 0.00 C ATOM 308 C THR A 28 -9.926 5.698 -1.491 1.00 0.00 C ATOM 309 O THR A 28 -10.286 6.874 -1.495 1.00 0.00 O ATOM 310 CB THR A 28 -9.734 5.586 0.997 1.00 0.00 C ATOM 311 OG1 THR A 28 -8.773 5.540 2.037 1.00 0.00 O ATOM 312 CG2 THR A 28 -10.913 4.740 1.422 1.00 0.00 C ATOM 0 H THR A 28 -7.576 6.532 -0.057 1.00 0.00 H new ATOM 0 HA THR A 28 -9.131 4.053 -0.371 1.00 0.00 H new ATOM 0 HB THR A 28 -10.083 6.605 0.827 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.186 5.829 2.877 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.303 5.109 2.371 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.693 4.796 0.663 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.594 3.704 1.539 1.00 0.00 H new ATOM 320 N ASN A 29 -10.186 4.850 -2.484 1.00 0.00 N ATOM 321 CA ASN A 29 -10.928 5.243 -3.665 1.00 0.00 C ATOM 322 C ASN A 29 -10.019 5.996 -4.627 1.00 0.00 C ATOM 323 O ASN A 29 -8.917 6.406 -4.263 1.00 0.00 O ATOM 324 CB ASN A 29 -12.157 6.084 -3.292 1.00 0.00 C ATOM 325 CG ASN A 29 -12.969 6.507 -4.500 1.00 0.00 C ATOM 326 OD1 ASN A 29 -13.395 5.672 -5.299 1.00 0.00 O ATOM 327 ND2 ASN A 29 -13.188 7.809 -4.641 1.00 0.00 N ATOM 0 H ASN A 29 -9.886 3.875 -2.486 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.288 4.343 -4.163 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.792 5.511 -2.616 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.833 6.972 -2.749 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.728 8.152 -5.435 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.816 8.466 -3.955 1.00 0.00 H new ATOM 334 N SER A 30 -10.487 6.149 -5.856 1.00 0.00 N ATOM 335 CA SER A 30 -9.735 6.830 -6.914 1.00 0.00 C ATOM 336 C SER A 30 -8.738 5.891 -7.585 1.00 0.00 C ATOM 337 O SER A 30 -8.778 4.680 -7.382 1.00 0.00 O ATOM 338 CB SER A 30 -8.996 8.047 -6.367 1.00 0.00 C ATOM 339 OG SER A 30 -9.270 9.185 -7.160 1.00 0.00 O ATOM 0 H SER A 30 -11.400 5.806 -6.155 1.00 0.00 H new ATOM 0 HA SER A 30 -10.461 7.158 -7.658 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.299 8.232 -5.336 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.923 7.854 -6.354 1.00 0.00 H new ATOM 0 HG SER A 30 -10.233 9.365 -7.152 1.00 0.00 H new ATOM 345 N GLN A 31 -7.857 6.456 -8.407 1.00 0.00 N ATOM 346 CA GLN A 31 -6.865 5.662 -9.124 1.00 0.00 C ATOM 347 C GLN A 31 -5.510 6.363 -9.166 1.00 0.00 C ATOM 348 O GLN A 31 -5.328 7.427 -8.574 1.00 0.00 O ATOM 349 CB GLN A 31 -7.342 5.376 -10.554 1.00 0.00 C ATOM 350 CG GLN A 31 -8.113 6.522 -11.195 1.00 0.00 C ATOM 351 CD GLN A 31 -7.261 7.326 -12.157 1.00 0.00 C ATOM 352 OE1 GLN A 31 -6.402 6.782 -12.849 1.00 0.00 O ATOM 353 NE2 GLN A 31 -7.496 8.633 -12.205 1.00 0.00 N ATOM 0 H GLN A 31 -7.810 7.458 -8.592 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.747 4.722 -8.585 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -6.476 5.143 -11.174 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.974 4.488 -10.544 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.977 6.123 -11.726 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.495 7.180 -10.415 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.218 9.043 -11.613 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.954 9.226 -12.834 1.00 0.00 H new ATOM 362 N HIS A 32 -4.563 5.752 -9.876 1.00 0.00 N ATOM 363 CA HIS A 32 -3.216 6.300 -10.015 1.00 0.00 C ATOM 364 C HIS A 32 -2.440 6.207 -8.706 1.00 0.00 C ATOM 365 O HIS A 32 -1.547 7.013 -8.444 1.00 0.00 O ATOM 366 CB HIS A 32 -3.270 7.754 -10.495 1.00 0.00 C ATOM 367 CG HIS A 32 -2.833 7.927 -11.915 1.00 0.00 C ATOM 368 ND1 HIS A 32 -1.863 7.144 -12.506 1.00 0.00 N ATOM 369 CD2 HIS A 32 -3.242 8.798 -12.869 1.00 0.00 C ATOM 370 CE1 HIS A 32 -1.694 7.525 -13.759 1.00 0.00 C ATOM 371 NE2 HIS A 32 -2.519 8.526 -14.004 1.00 0.00 N ATOM 0 H HIS A 32 -4.706 4.870 -10.367 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.693 5.702 -10.762 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -4.289 8.127 -10.388 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.638 8.365 -9.851 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.996 9.563 -12.757 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.999 7.092 -14.463 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.605 9.018 -14.893 1.00 0.00 H new ATOM 380 N CYS A 33 -2.777 5.213 -7.889 1.00 0.00 N ATOM 381 CA CYS A 33 -2.102 5.013 -6.613 1.00 0.00 C ATOM 382 C CYS A 33 -1.341 3.690 -6.610 1.00 0.00 C ATOM 383 O CYS A 33 -1.697 2.756 -5.890 1.00 0.00 O ATOM 384 CB CYS A 33 -3.111 5.048 -5.466 1.00 0.00 C ATOM 385 SG CYS A 33 -3.188 6.649 -4.602 1.00 0.00 S ATOM 0 H CYS A 33 -3.513 4.535 -8.089 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.386 5.823 -6.472 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.100 4.809 -5.857 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.856 4.270 -4.747 1.00 0.00 H new ATOM 390 N VAL A 34 -0.299 3.620 -7.429 1.00 0.00 N ATOM 391 CA VAL A 34 0.516 2.415 -7.540 1.00 0.00 C ATOM 392 C VAL A 34 1.435 2.245 -6.337 1.00 0.00 C ATOM 393 O VAL A 34 1.718 1.125 -5.913 1.00 0.00 O ATOM 394 CB VAL A 34 1.378 2.446 -8.820 1.00 0.00 C ATOM 395 CG1 VAL A 34 2.467 3.509 -8.714 1.00 0.00 C ATOM 396 CG2 VAL A 34 1.982 1.075 -9.090 1.00 0.00 C ATOM 0 H VAL A 34 0.003 4.387 -8.029 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.175 1.573 -7.582 1.00 0.00 H new ATOM 0 HB VAL A 34 0.735 2.707 -9.660 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.062 3.513 -9.627 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.008 4.488 -8.576 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.110 3.287 -7.863 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.586 1.116 -9.996 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.609 0.782 -8.248 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.183 0.345 -9.219 1.00 0.00 H new ATOM 406 N LYS A 35 1.915 3.361 -5.808 1.00 0.00 N ATOM 407 CA LYS A 35 2.822 3.336 -4.671 1.00 0.00 C ATOM 408 C LYS A 35 2.076 3.526 -3.351 1.00 0.00 C ATOM 409 O LYS A 35 2.614 4.088 -2.397 1.00 0.00 O ATOM 410 CB LYS A 35 3.901 4.410 -4.848 1.00 0.00 C ATOM 411 CG LYS A 35 3.469 5.810 -4.430 1.00 0.00 C ATOM 412 CD LYS A 35 4.246 6.300 -3.218 1.00 0.00 C ATOM 413 CE LYS A 35 5.642 6.762 -3.602 1.00 0.00 C ATOM 414 NZ LYS A 35 5.628 8.112 -4.229 1.00 0.00 N ATOM 0 H LYS A 35 1.691 4.296 -6.149 1.00 0.00 H new ATOM 0 HA LYS A 35 3.297 2.356 -4.632 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.779 4.125 -4.268 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.205 4.434 -5.895 1.00 0.00 H new ATOM 0 HG2 LYS A 35 3.617 6.500 -5.261 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.403 5.809 -4.203 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.707 7.121 -2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.316 5.500 -2.481 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.275 6.781 -2.715 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.084 6.045 -4.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.604 8.419 -4.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.101 8.073 -5.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.168 8.788 -3.586 1.00 0.00 H new ATOM 428 N ALA A 36 0.836 3.050 -3.302 1.00 0.00 N ATOM 429 CA ALA A 36 0.021 3.162 -2.098 1.00 0.00 C ATOM 430 C ALA A 36 0.068 1.870 -1.288 1.00 0.00 C ATOM 431 O ALA A 36 -0.012 0.776 -1.846 1.00 0.00 O ATOM 432 CB ALA A 36 -1.415 3.507 -2.464 1.00 0.00 C ATOM 0 H ALA A 36 0.374 2.583 -4.082 1.00 0.00 H new ATOM 0 HA ALA A 36 0.428 3.964 -1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.013 3.588 -1.556 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.436 4.457 -2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.826 2.724 -3.101 1.00 0.00 H new ATOM 438 N ASN A 37 0.201 2.003 0.028 1.00 0.00 N ATOM 439 CA ASN A 37 0.259 0.842 0.911 1.00 0.00 C ATOM 440 C ASN A 37 -1.024 0.022 0.824 1.00 0.00 C ATOM 441 O ASN A 37 -1.018 -1.183 1.072 1.00 0.00 O ATOM 442 CB ASN A 37 0.500 1.280 2.358 1.00 0.00 C ATOM 443 CG ASN A 37 1.963 1.558 2.644 1.00 0.00 C ATOM 444 OD1 ASN A 37 2.618 0.811 3.370 1.00 0.00 O ATOM 445 ND2 ASN A 37 2.483 2.639 2.075 1.00 0.00 N ATOM 0 H ASN A 37 0.271 2.901 0.506 1.00 0.00 H new ATOM 0 HA ASN A 37 1.091 0.217 0.585 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.084 2.177 2.565 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.142 0.503 3.034 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.462 2.878 2.233 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.903 3.231 1.480 1.00 0.00 H new ATOM 452 N THR A 38 -2.123 0.680 0.468 1.00 0.00 N ATOM 453 CA THR A 38 -3.411 0.005 0.348 1.00 0.00 C ATOM 454 C THR A 38 -4.220 0.585 -0.806 1.00 0.00 C ATOM 455 O THR A 38 -3.932 1.679 -1.291 1.00 0.00 O ATOM 456 CB THR A 38 -4.201 0.125 1.652 1.00 0.00 C ATOM 457 OG1 THR A 38 -3.446 -0.370 2.744 1.00 0.00 O ATOM 458 CG2 THR A 38 -5.517 -0.623 1.626 1.00 0.00 C ATOM 0 H THR A 38 -2.148 1.678 0.258 1.00 0.00 H new ATOM 0 HA THR A 38 -3.223 -1.049 0.145 1.00 0.00 H new ATOM 0 HB THR A 38 -4.409 1.189 1.766 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.968 -0.283 3.569 1.00 0.00 H new ATOM 0 HG21 THR A 38 -6.026 -0.496 2.581 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.144 -0.229 0.826 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.330 -1.683 1.452 1.00 0.00 H new ATOM 466 N CYS A 39 -5.231 -0.157 -1.244 1.00 0.00 N ATOM 467 CA CYS A 39 -6.079 0.284 -2.344 1.00 0.00 C ATOM 468 C CYS A 39 -7.547 -0.032 -2.060 1.00 0.00 C ATOM 469 O CYS A 39 -8.111 -0.967 -2.624 1.00 0.00 O ATOM 470 CB CYS A 39 -5.638 -0.390 -3.648 1.00 0.00 C ATOM 471 SG CYS A 39 -4.850 0.735 -4.846 1.00 0.00 S ATOM 0 H CYS A 39 -5.483 -1.065 -0.854 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.976 1.364 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.941 -1.194 -3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.508 -0.850 -4.117 1.00 0.00 H new ATOM 476 N THR A 40 -8.163 0.755 -1.185 1.00 0.00 N ATOM 477 CA THR A 40 -9.566 0.551 -0.832 1.00 0.00 C ATOM 478 C THR A 40 -10.475 1.318 -1.785 1.00 0.00 C ATOM 479 O THR A 40 -10.687 2.519 -1.622 1.00 0.00 O ATOM 480 CB THR A 40 -9.821 0.998 0.608 1.00 0.00 C ATOM 481 OG1 THR A 40 -8.980 0.299 1.508 1.00 0.00 O ATOM 482 CG2 THR A 40 -11.251 0.786 1.057 1.00 0.00 C ATOM 0 H THR A 40 -7.716 1.538 -0.708 1.00 0.00 H new ATOM 0 HA THR A 40 -9.790 -0.512 -0.917 1.00 0.00 H new ATOM 0 HB THR A 40 -9.608 2.067 0.619 1.00 0.00 H new ATOM 0 HG1 THR A 40 -9.158 0.601 2.423 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.363 1.124 2.087 1.00 0.00 H new ATOM 0 HG22 THR A 40 -11.922 1.355 0.414 1.00 0.00 H new ATOM 0 HG23 THR A 40 -11.499 -0.274 0.994 1.00 0.00 H new ATOM 490 N GLY A 41 -11.006 0.619 -2.784 1.00 0.00 N ATOM 491 CA GLY A 41 -11.878 1.258 -3.754 1.00 0.00 C ATOM 492 C GLY A 41 -11.102 2.008 -4.805 1.00 0.00 C ATOM 493 O GLY A 41 -11.579 3.008 -5.340 1.00 0.00 O ATOM 0 H GLY A 41 -10.848 -0.377 -2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.501 0.503 -4.234 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.549 1.946 -3.240 1.00 0.00 H new ATOM 497 N SER A 42 -9.906 1.532 -5.114 1.00 0.00 N ATOM 498 CA SER A 42 -9.080 2.185 -6.105 1.00 0.00 C ATOM 499 C SER A 42 -8.514 1.143 -7.035 1.00 0.00 C ATOM 500 O SER A 42 -8.972 0.015 -7.027 1.00 0.00 O ATOM 501 CB SER A 42 -7.942 2.956 -5.428 1.00 0.00 C ATOM 502 OG SER A 42 -8.438 3.823 -4.423 1.00 0.00 O ATOM 0 H SER A 42 -9.492 0.700 -4.693 1.00 0.00 H new ATOM 0 HA SER A 42 -9.686 2.894 -6.670 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.234 2.253 -4.989 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.396 3.534 -6.174 1.00 0.00 H new ATOM 0 HG SER A 42 -8.163 4.743 -4.620 1.00 0.00 H new ATOM 508 N THR A 43 -7.517 1.505 -7.820 1.00 0.00 N ATOM 509 CA THR A 43 -6.908 0.546 -8.725 1.00 0.00 C ATOM 510 C THR A 43 -5.391 0.751 -8.770 1.00 0.00 C ATOM 511 O THR A 43 -4.786 1.035 -7.736 1.00 0.00 O ATOM 512 CB THR A 43 -7.560 0.639 -10.110 1.00 0.00 C ATOM 513 OG1 THR A 43 -6.804 1.458 -10.987 1.00 0.00 O ATOM 514 CG2 THR A 43 -8.973 1.189 -10.076 1.00 0.00 C ATOM 0 H THR A 43 -7.115 2.442 -7.851 1.00 0.00 H new ATOM 0 HA THR A 43 -7.081 -0.466 -8.359 1.00 0.00 H new ATOM 0 HB THR A 43 -7.591 -0.390 -10.469 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.245 1.496 -11.861 1.00 0.00 H new ATOM 0 HG21 THR A 43 -9.373 1.227 -11.089 1.00 0.00 H new ATOM 0 HG22 THR A 43 -9.600 0.543 -9.462 1.00 0.00 H new ATOM 0 HG23 THR A 43 -8.963 2.193 -9.652 1.00 0.00 H new ATOM 522 N ASP A 44 -4.776 0.617 -9.952 1.00 0.00 N ATOM 523 CA ASP A 44 -3.325 0.796 -10.104 1.00 0.00 C ATOM 524 C ASP A 44 -2.595 0.643 -8.768 1.00 0.00 C ATOM 525 O ASP A 44 -2.261 1.632 -8.117 1.00 0.00 O ATOM 526 CB ASP A 44 -3.024 2.169 -10.707 1.00 0.00 C ATOM 527 CG ASP A 44 -3.800 2.423 -11.984 1.00 0.00 C ATOM 528 OD1 ASP A 44 -3.792 1.540 -12.868 1.00 0.00 O ATOM 529 OD2 ASP A 44 -4.418 3.501 -12.099 1.00 0.00 O ATOM 0 H ASP A 44 -5.261 0.385 -10.819 1.00 0.00 H new ATOM 0 HA ASP A 44 -2.964 0.017 -10.775 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.265 2.943 -9.979 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.956 2.246 -10.913 1.00 0.00 H new ATOM 534 N CYS A 45 -2.371 -0.602 -8.359 1.00 0.00 N ATOM 535 CA CYS A 45 -1.703 -0.889 -7.095 1.00 0.00 C ATOM 536 C CYS A 45 -0.784 -2.100 -7.223 1.00 0.00 C ATOM 537 O CYS A 45 -1.244 -3.222 -7.439 1.00 0.00 O ATOM 538 CB CYS A 45 -2.743 -1.141 -5.999 1.00 0.00 C ATOM 539 SG CYS A 45 -2.887 0.216 -4.789 1.00 0.00 S ATOM 0 H CYS A 45 -2.644 -1.431 -8.887 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.096 -0.024 -6.828 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.715 -1.304 -6.465 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.485 -2.059 -5.471 1.00 0.00 H new ATOM 544 N ASN A 46 0.517 -1.867 -7.079 1.00 0.00 N ATOM 545 CA ASN A 46 1.500 -2.940 -7.168 1.00 0.00 C ATOM 546 C ASN A 46 2.188 -3.152 -5.821 1.00 0.00 C ATOM 547 O ASN A 46 2.588 -4.267 -5.485 1.00 0.00 O ATOM 548 CB ASN A 46 2.536 -2.629 -8.259 1.00 0.00 C ATOM 549 CG ASN A 46 3.716 -1.820 -7.749 1.00 0.00 C ATOM 550 OD1 ASN A 46 3.783 -0.607 -7.940 1.00 0.00 O ATOM 551 ND2 ASN A 46 4.655 -2.495 -7.094 1.00 0.00 N ATOM 0 H ASN A 46 0.914 -0.945 -6.900 1.00 0.00 H new ATOM 0 HA ASN A 46 0.981 -3.860 -7.436 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.901 -3.565 -8.682 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.050 -2.082 -9.067 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.472 -2.007 -6.727 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.559 -3.501 -6.958 1.00 0.00 H new ATOM 558 N THR A 47 2.319 -2.073 -5.055 1.00 0.00 N ATOM 559 CA THR A 47 2.957 -2.135 -3.746 1.00 0.00 C ATOM 560 C THR A 47 1.922 -2.309 -2.637 1.00 0.00 C ATOM 561 O THR A 47 2.247 -2.771 -1.543 1.00 0.00 O ATOM 562 CB THR A 47 3.779 -0.869 -3.499 1.00 0.00 C ATOM 563 OG1 THR A 47 2.932 0.231 -3.213 1.00 0.00 O ATOM 564 CG2 THR A 47 4.650 -0.485 -4.674 1.00 0.00 C ATOM 0 H THR A 47 1.991 -1.144 -5.320 1.00 0.00 H new ATOM 0 HA THR A 47 3.619 -3.001 -3.734 1.00 0.00 H new ATOM 0 HB THR A 47 4.423 -1.102 -2.651 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.437 0.482 -4.021 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.207 0.421 -4.434 1.00 0.00 H new ATOM 0 HG22 THR A 47 5.348 -1.294 -4.889 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.024 -0.305 -5.548 1.00 0.00 H new ATOM 572 N ALA A 48 0.673 -1.937 -2.922 1.00 0.00 N ATOM 573 CA ALA A 48 -0.401 -2.059 -1.940 1.00 0.00 C ATOM 574 C ALA A 48 -0.416 -3.446 -1.306 1.00 0.00 C ATOM 575 O ALA A 48 -0.067 -4.436 -1.950 1.00 0.00 O ATOM 576 CB ALA A 48 -1.745 -1.755 -2.587 1.00 0.00 C ATOM 0 H ALA A 48 0.383 -1.551 -3.820 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.218 -1.332 -1.149 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.536 -1.850 -1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.737 -0.739 -2.981 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.925 -2.458 -3.400 1.00 0.00 H new ATOM 582 N GLN A 49 -0.816 -3.513 -0.039 1.00 0.00 N ATOM 583 CA GLN A 49 -0.865 -4.783 0.676 1.00 0.00 C ATOM 584 C GLN A 49 -2.283 -5.347 0.726 1.00 0.00 C ATOM 585 O GLN A 49 -2.505 -6.422 1.281 1.00 0.00 O ATOM 586 CB GLN A 49 -0.321 -4.606 2.096 1.00 0.00 C ATOM 587 CG GLN A 49 0.973 -5.362 2.348 1.00 0.00 C ATOM 588 CD GLN A 49 1.993 -4.536 3.108 1.00 0.00 C ATOM 589 OE1 GLN A 49 2.898 -3.948 2.516 1.00 0.00 O ATOM 590 NE2 GLN A 49 1.852 -4.488 4.427 1.00 0.00 N ATOM 0 H GLN A 49 -1.110 -2.706 0.511 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.242 -5.495 0.134 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.155 -3.545 2.283 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.074 -4.942 2.809 1.00 0.00 H new ATOM 0 HG2 GLN A 49 0.755 -6.270 2.910 1.00 0.00 H new ATOM 0 HG3 GLN A 49 1.400 -5.672 1.394 1.00 0.00 H new ATOM 0 HE21 GLN A 49 1.087 -4.991 4.877 1.00 0.00 H new ATOM 0 HE22 GLN A 49 2.509 -3.948 4.991 1.00 0.00 H new ATOM 599 N THR A 50 -3.241 -4.626 0.145 1.00 0.00 N ATOM 600 CA THR A 50 -4.628 -5.075 0.130 1.00 0.00 C ATOM 601 C THR A 50 -5.525 -4.073 -0.594 1.00 0.00 C ATOM 602 O THR A 50 -5.139 -2.928 -0.822 1.00 0.00 O ATOM 603 CB THR A 50 -5.125 -5.292 1.562 1.00 0.00 C ATOM 604 OG1 THR A 50 -6.234 -6.173 1.582 1.00 0.00 O ATOM 605 CG2 THR A 50 -5.539 -4.017 2.260 1.00 0.00 C ATOM 0 H THR A 50 -3.081 -3.732 -0.319 1.00 0.00 H new ATOM 0 HA THR A 50 -4.673 -6.020 -0.412 1.00 0.00 H new ATOM 0 HB THR A 50 -4.274 -5.714 2.096 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.329 -6.600 0.705 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.879 -4.249 3.269 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.688 -3.337 2.311 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.348 -3.544 1.704 1.00 0.00 H new ATOM 613 N CYS A 51 -6.727 -4.518 -0.943 1.00 0.00 N ATOM 614 CA CYS A 51 -7.692 -3.669 -1.633 1.00 0.00 C ATOM 615 C CYS A 51 -9.086 -4.285 -1.582 1.00 0.00 C ATOM 616 O CYS A 51 -9.233 -5.496 -1.416 1.00 0.00 O ATOM 617 CB CYS A 51 -7.269 -3.447 -3.087 1.00 0.00 C ATOM 618 SG CYS A 51 -6.719 -4.959 -3.942 1.00 0.00 S ATOM 0 H CYS A 51 -7.057 -5.465 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.719 -2.705 -1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.107 -3.017 -3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -6.462 -2.715 -3.111 1.00 0.00 H new ATOM 623 N THR A 52 -10.108 -3.446 -1.716 1.00 0.00 N ATOM 624 CA THR A 52 -11.489 -3.915 -1.675 1.00 0.00 C ATOM 625 C THR A 52 -12.225 -3.627 -2.983 1.00 0.00 C ATOM 626 O THR A 52 -13.425 -3.874 -3.092 1.00 0.00 O ATOM 627 CB THR A 52 -12.229 -3.258 -0.507 1.00 0.00 C ATOM 628 OG1 THR A 52 -13.477 -3.890 -0.285 1.00 0.00 O ATOM 629 CG2 THR A 52 -12.494 -1.782 -0.713 1.00 0.00 C ATOM 0 H THR A 52 -10.007 -2.440 -1.854 1.00 0.00 H new ATOM 0 HA THR A 52 -11.468 -4.996 -1.536 1.00 0.00 H new ATOM 0 HB THR A 52 -11.567 -3.373 0.351 1.00 0.00 H new ATOM 0 HG1 THR A 52 -13.834 -4.217 -1.137 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.021 -1.383 0.153 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.547 -1.256 -0.836 1.00 0.00 H new ATOM 0 HG23 THR A 52 -13.105 -1.643 -1.605 1.00 0.00 H new ATOM 637 N ASN A 53 -11.507 -3.101 -3.973 1.00 0.00 N ATOM 638 CA ASN A 53 -12.110 -2.783 -5.262 1.00 0.00 C ATOM 639 C ASN A 53 -11.065 -2.238 -6.230 1.00 0.00 C ATOM 640 O ASN A 53 -11.303 -1.254 -6.932 1.00 0.00 O ATOM 641 CB ASN A 53 -13.244 -1.768 -5.080 1.00 0.00 C ATOM 642 CG ASN A 53 -14.565 -2.273 -5.624 1.00 0.00 C ATOM 643 OD1 ASN A 53 -15.579 -2.271 -4.927 1.00 0.00 O ATOM 644 ND2 ASN A 53 -14.559 -2.709 -6.879 1.00 0.00 N ATOM 0 H ASN A 53 -10.512 -2.887 -3.907 1.00 0.00 H new ATOM 0 HA ASN A 53 -12.521 -3.701 -5.683 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.355 -1.538 -4.020 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -12.979 -0.838 -5.582 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -15.419 -3.060 -7.301 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -13.695 -2.692 -7.421 1.00 0.00 H new ATOM 651 N SER A 54 -9.906 -2.884 -6.263 1.00 0.00 N ATOM 652 CA SER A 54 -8.824 -2.464 -7.143 1.00 0.00 C ATOM 653 C SER A 54 -8.635 -3.453 -8.288 1.00 0.00 C ATOM 654 O SER A 54 -8.991 -4.626 -8.173 1.00 0.00 O ATOM 655 CB SER A 54 -7.521 -2.327 -6.350 1.00 0.00 C ATOM 656 OG SER A 54 -6.731 -3.498 -6.454 1.00 0.00 O ATOM 0 H SER A 54 -9.692 -3.701 -5.690 1.00 0.00 H new ATOM 0 HA SER A 54 -9.089 -1.495 -7.567 1.00 0.00 H new ATOM 0 HB2 SER A 54 -6.956 -1.471 -6.719 1.00 0.00 H new ATOM 0 HB3 SER A 54 -7.749 -2.131 -5.302 1.00 0.00 H new ATOM 0 HG SER A 54 -6.400 -3.749 -5.566 1.00 0.00 H new ATOM 662 N LYS A 55 -8.062 -2.977 -9.387 1.00 0.00 N ATOM 663 CA LYS A 55 -7.815 -3.827 -10.544 1.00 0.00 C ATOM 664 C LYS A 55 -6.363 -4.298 -10.555 1.00 0.00 C ATOM 665 O LYS A 55 -5.783 -4.543 -11.613 1.00 0.00 O ATOM 666 CB LYS A 55 -8.136 -3.074 -11.837 1.00 0.00 C ATOM 667 CG LYS A 55 -9.592 -2.646 -11.943 1.00 0.00 C ATOM 668 CD LYS A 55 -10.436 -3.711 -12.626 1.00 0.00 C ATOM 669 CE LYS A 55 -11.856 -3.225 -12.873 1.00 0.00 C ATOM 670 NZ LYS A 55 -12.111 -2.970 -14.318 1.00 0.00 N ATOM 0 H LYS A 55 -7.761 -2.009 -9.501 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.465 -4.699 -10.478 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -7.500 -2.191 -11.902 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.889 -3.708 -12.689 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.988 -2.449 -10.947 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.659 -1.713 -12.502 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -9.975 -3.989 -13.574 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.460 -4.609 -12.008 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.563 -3.968 -12.505 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.031 -2.310 -12.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -13.089 -2.640 -14.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.453 -2.243 -14.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.969 -3.849 -14.856 1.00 0.00 H new ATOM 684 N ASP A 56 -5.781 -4.414 -9.363 1.00 0.00 N ATOM 685 CA ASP A 56 -4.409 -4.841 -9.206 1.00 0.00 C ATOM 686 C ASP A 56 -4.256 -5.614 -7.894 1.00 0.00 C ATOM 687 O ASP A 56 -5.103 -6.440 -7.557 1.00 0.00 O ATOM 688 CB ASP A 56 -3.472 -3.632 -9.262 1.00 0.00 C ATOM 689 CG ASP A 56 -3.695 -2.795 -10.507 1.00 0.00 C ATOM 690 OD1 ASP A 56 -4.710 -2.070 -10.562 1.00 0.00 O ATOM 691 OD2 ASP A 56 -2.853 -2.864 -11.427 1.00 0.00 O ATOM 0 H ASP A 56 -6.256 -4.212 -8.483 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.137 -5.508 -10.024 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -3.625 -3.014 -8.378 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -2.437 -3.974 -9.236 1.00 0.00 H new ATOM 696 N CYS A 57 -3.170 -5.357 -7.174 1.00 0.00 N ATOM 697 CA CYS A 57 -2.885 -6.032 -5.906 1.00 0.00 C ATOM 698 C CYS A 57 -2.326 -7.423 -6.165 1.00 0.00 C ATOM 699 O CYS A 57 -3.062 -8.407 -6.198 1.00 0.00 O ATOM 700 CB CYS A 57 -4.134 -6.123 -5.020 1.00 0.00 C ATOM 701 SG CYS A 57 -4.835 -4.509 -4.551 1.00 0.00 S ATOM 0 H CYS A 57 -2.461 -4.677 -7.449 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.142 -5.438 -5.375 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.896 -6.699 -5.544 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.884 -6.675 -4.114 1.00 0.00 H new ATOM 706 N PHE A 58 -1.016 -7.491 -6.357 1.00 0.00 N ATOM 707 CA PHE A 58 -0.345 -8.749 -6.627 1.00 0.00 C ATOM 708 C PHE A 58 0.243 -9.344 -5.353 1.00 0.00 C ATOM 709 O PHE A 58 0.345 -10.563 -5.219 1.00 0.00 O ATOM 710 CB PHE A 58 0.755 -8.538 -7.664 1.00 0.00 C ATOM 711 CG PHE A 58 0.312 -7.795 -8.862 1.00 0.00 C ATOM 712 CD1 PHE A 58 -0.222 -8.472 -9.937 1.00 0.00 C ATOM 713 CD2 PHE A 58 0.453 -6.424 -8.925 1.00 0.00 C ATOM 714 CE1 PHE A 58 -0.610 -7.795 -11.060 1.00 0.00 C ATOM 715 CE2 PHE A 58 0.061 -5.739 -10.044 1.00 0.00 C ATOM 716 CZ PHE A 58 -0.467 -6.429 -11.110 1.00 0.00 C ATOM 0 H PHE A 58 -0.396 -6.682 -6.330 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.081 -9.451 -7.018 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.581 -8.000 -7.199 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.141 -9.509 -7.973 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.335 -9.545 -9.892 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.875 -5.888 -8.087 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -1.026 -8.330 -11.901 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.166 -4.665 -10.089 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.772 -5.892 -11.996 1.00 0.00 H new ATOM 726 N GLU A 59 0.624 -8.478 -4.419 1.00 0.00 N ATOM 727 CA GLU A 59 1.200 -8.922 -3.155 1.00 0.00 C ATOM 728 C GLU A 59 0.327 -8.496 -1.981 1.00 0.00 C ATOM 729 O GLU A 59 0.827 -8.214 -0.892 1.00 0.00 O ATOM 730 CB GLU A 59 2.615 -8.366 -2.985 1.00 0.00 C ATOM 731 CG GLU A 59 2.754 -6.911 -3.401 1.00 0.00 C ATOM 732 CD GLU A 59 3.442 -6.754 -4.743 1.00 0.00 C ATOM 733 OE1 GLU A 59 4.687 -6.642 -4.761 1.00 0.00 O ATOM 734 OE2 GLU A 59 2.739 -6.742 -5.774 1.00 0.00 O ATOM 0 H GLU A 59 0.544 -7.466 -4.514 1.00 0.00 H new ATOM 0 HA GLU A 59 1.249 -10.011 -3.172 1.00 0.00 H new ATOM 0 HB2 GLU A 59 2.912 -8.466 -1.941 1.00 0.00 H new ATOM 0 HB3 GLU A 59 3.306 -8.970 -3.573 1.00 0.00 H new ATOM 0 HG2 GLU A 59 1.766 -6.454 -3.447 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.319 -6.372 -2.641 1.00 0.00 H new ATOM 741 N ALA A 60 -0.983 -8.453 -2.208 1.00 0.00 N ATOM 742 CA ALA A 60 -1.925 -8.063 -1.168 1.00 0.00 C ATOM 743 C ALA A 60 -2.262 -9.243 -0.265 1.00 0.00 C ATOM 744 O ALA A 60 -2.311 -10.387 -0.716 1.00 0.00 O ATOM 745 CB ALA A 60 -3.193 -7.494 -1.789 1.00 0.00 C ATOM 0 H ALA A 60 -1.414 -8.684 -3.103 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.455 -7.292 -0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.888 -7.207 -1.000 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.943 -6.619 -2.389 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.657 -8.248 -2.424 1.00 0.00 H new ATOM 751 N ASN A 61 -2.491 -8.958 1.011 1.00 0.00 N ATOM 752 CA ASN A 61 -2.823 -9.996 1.978 1.00 0.00 C ATOM 753 C ASN A 61 -4.305 -10.351 1.907 1.00 0.00 C ATOM 754 O ASN A 61 -4.690 -11.493 2.158 1.00 0.00 O ATOM 755 CB ASN A 61 -2.464 -9.539 3.394 1.00 0.00 C ATOM 756 CG ASN A 61 -0.971 -9.579 3.654 1.00 0.00 C ATOM 757 OD1 ASN A 61 -0.479 -10.436 4.389 1.00 0.00 O ATOM 758 ND2 ASN A 61 -0.238 -8.649 3.050 1.00 0.00 N ATOM 0 H ASN A 61 -2.453 -8.016 1.400 1.00 0.00 H new ATOM 0 HA ASN A 61 -2.242 -10.885 1.733 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.830 -8.524 3.549 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.973 -10.175 4.118 1.00 0.00 H new ATOM 0 HD21 ASN A 61 0.772 -8.627 3.188 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -0.686 -7.957 2.449 1.00 0.00 H new ATOM 765 N THR A 62 -5.133 -9.368 1.566 1.00 0.00 N ATOM 766 CA THR A 62 -6.572 -9.587 1.468 1.00 0.00 C ATOM 767 C THR A 62 -7.127 -9.045 0.153 1.00 0.00 C ATOM 768 O THR A 62 -7.794 -8.009 0.128 1.00 0.00 O ATOM 769 CB THR A 62 -7.290 -8.928 2.648 1.00 0.00 C ATOM 770 OG1 THR A 62 -6.414 -8.782 3.750 1.00 0.00 O ATOM 771 CG2 THR A 62 -8.500 -9.705 3.122 1.00 0.00 C ATOM 0 H THR A 62 -4.834 -8.416 1.354 1.00 0.00 H new ATOM 0 HA THR A 62 -6.749 -10.662 1.495 1.00 0.00 H new ATOM 0 HB THR A 62 -7.623 -7.958 2.278 1.00 0.00 H new ATOM 0 HG1 THR A 62 -6.891 -8.357 4.493 1.00 0.00 H new ATOM 0 HG21 THR A 62 -8.962 -9.183 3.960 1.00 0.00 H new ATOM 0 HG22 THR A 62 -9.219 -9.791 2.307 1.00 0.00 H new ATOM 0 HG23 THR A 62 -8.191 -10.701 3.440 1.00 0.00 H new ATOM 779 N CYS A 63 -6.858 -9.755 -0.940 1.00 0.00 N ATOM 780 CA CYS A 63 -7.344 -9.344 -2.253 1.00 0.00 C ATOM 781 C CYS A 63 -8.853 -9.550 -2.347 1.00 0.00 C ATOM 782 O CYS A 63 -9.322 -10.504 -2.966 1.00 0.00 O ATOM 783 CB CYS A 63 -6.633 -10.133 -3.360 1.00 0.00 C ATOM 784 SG CYS A 63 -5.374 -9.175 -4.269 1.00 0.00 S ATOM 0 H CYS A 63 -6.308 -10.614 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.125 -8.285 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -6.158 -11.009 -2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -7.378 -10.497 -4.068 1.00 0.00 H new ATOM 789 N THR A 64 -9.609 -8.650 -1.722 1.00 0.00 N ATOM 790 CA THR A 64 -11.064 -8.739 -1.729 1.00 0.00 C ATOM 791 C THR A 64 -11.649 -7.886 -2.848 1.00 0.00 C ATOM 792 O THR A 64 -11.387 -6.687 -2.930 1.00 0.00 O ATOM 793 CB THR A 64 -11.631 -8.294 -0.377 1.00 0.00 C ATOM 794 OG1 THR A 64 -10.587 -8.028 0.544 1.00 0.00 O ATOM 795 CG2 THR A 64 -12.545 -9.322 0.253 1.00 0.00 C ATOM 0 H THR A 64 -9.237 -7.853 -1.206 1.00 0.00 H new ATOM 0 HA THR A 64 -11.342 -9.778 -1.903 1.00 0.00 H new ATOM 0 HB THR A 64 -12.209 -7.394 -0.588 1.00 0.00 H new ATOM 0 HG1 THR A 64 -10.970 -7.744 1.400 1.00 0.00 H new ATOM 0 HG21 THR A 64 -12.913 -8.946 1.208 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.388 -9.514 -0.410 1.00 0.00 H new ATOM 0 HG23 THR A 64 -11.993 -10.248 0.416 1.00 0.00 H new ATOM 803 N ASP A 65 -12.440 -8.515 -3.712 1.00 0.00 N ATOM 804 CA ASP A 65 -13.058 -7.812 -4.829 1.00 0.00 C ATOM 805 C ASP A 65 -12.002 -7.080 -5.653 1.00 0.00 C ATOM 806 O ASP A 65 -12.047 -5.859 -5.799 1.00 0.00 O ATOM 807 CB ASP A 65 -14.108 -6.822 -4.318 1.00 0.00 C ATOM 808 CG ASP A 65 -15.125 -6.459 -5.383 1.00 0.00 C ATOM 809 OD1 ASP A 65 -14.820 -6.638 -6.581 1.00 0.00 O ATOM 810 OD2 ASP A 65 -16.226 -5.995 -5.019 1.00 0.00 O ATOM 0 H ASP A 65 -12.667 -9.508 -3.660 1.00 0.00 H new ATOM 0 HA ASP A 65 -13.548 -8.546 -5.468 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -14.623 -7.253 -3.459 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -13.611 -5.916 -3.970 1.00 0.00 H new ATOM 815 N SER A 66 -11.053 -7.838 -6.189 1.00 0.00 N ATOM 816 CA SER A 66 -9.985 -7.268 -6.997 1.00 0.00 C ATOM 817 C SER A 66 -9.535 -8.269 -8.052 1.00 0.00 C ATOM 818 O SER A 66 -10.051 -9.381 -8.115 1.00 0.00 O ATOM 819 CB SER A 66 -8.802 -6.858 -6.113 1.00 0.00 C ATOM 820 OG SER A 66 -7.825 -7.883 -6.052 1.00 0.00 O ATOM 0 H SER A 66 -11.002 -8.851 -6.078 1.00 0.00 H new ATOM 0 HA SER A 66 -10.365 -6.377 -7.497 1.00 0.00 H new ATOM 0 HB2 SER A 66 -8.351 -5.946 -6.505 1.00 0.00 H new ATOM 0 HB3 SER A 66 -9.158 -6.631 -5.108 1.00 0.00 H new ATOM 0 HG SER A 66 -7.300 -7.786 -5.230 1.00 0.00 H new ATOM 826 N THR A 67 -8.584 -7.868 -8.884 1.00 0.00 N ATOM 827 CA THR A 67 -8.089 -8.741 -9.937 1.00 0.00 C ATOM 828 C THR A 67 -6.579 -8.619 -10.100 1.00 0.00 C ATOM 829 O THR A 67 -5.992 -7.594 -9.754 1.00 0.00 O ATOM 830 CB THR A 67 -8.779 -8.389 -11.252 1.00 0.00 C ATOM 831 OG1 THR A 67 -8.170 -9.063 -12.338 1.00 0.00 O ATOM 832 CG2 THR A 67 -8.751 -6.909 -11.560 1.00 0.00 C ATOM 0 H THR A 67 -8.142 -6.949 -8.850 1.00 0.00 H new ATOM 0 HA THR A 67 -8.314 -9.771 -9.660 1.00 0.00 H new ATOM 0 HB THR A 67 -9.815 -8.702 -11.126 1.00 0.00 H new ATOM 0 HG1 THR A 67 -8.629 -8.824 -13.170 1.00 0.00 H new ATOM 0 HG21 THR A 67 -9.258 -6.725 -12.507 1.00 0.00 H new ATOM 0 HG22 THR A 67 -9.258 -6.362 -10.765 1.00 0.00 H new ATOM 0 HG23 THR A 67 -7.717 -6.571 -11.630 1.00 0.00 H new ATOM 840 N ASN A 68 -5.956 -9.665 -10.648 1.00 0.00 N ATOM 841 CA ASN A 68 -4.511 -9.659 -10.883 1.00 0.00 C ATOM 842 C ASN A 68 -3.708 -9.867 -9.597 1.00 0.00 C ATOM 843 O ASN A 68 -2.694 -9.207 -9.381 1.00 0.00 O ATOM 844 CB ASN A 68 -4.082 -8.344 -11.547 1.00 0.00 C ATOM 845 CG ASN A 68 -4.988 -7.955 -12.700 1.00 0.00 C ATOM 846 OD1 ASN A 68 -5.346 -6.787 -12.856 1.00 0.00 O ATOM 847 ND2 ASN A 68 -5.365 -8.934 -13.514 1.00 0.00 N ATOM 0 H ASN A 68 -6.427 -10.523 -10.936 1.00 0.00 H new ATOM 0 HA ASN A 68 -4.298 -10.497 -11.547 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.083 -7.547 -10.803 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -3.059 -8.440 -11.909 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -5.975 -8.732 -14.306 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -5.044 -9.888 -13.347 1.00 0.00 H new ATOM 854 N CYS A 69 -4.145 -10.796 -8.757 1.00 0.00 N ATOM 855 CA CYS A 69 -3.434 -11.090 -7.514 1.00 0.00 C ATOM 856 C CYS A 69 -2.672 -12.408 -7.638 1.00 0.00 C ATOM 857 O CYS A 69 -2.865 -13.154 -8.592 1.00 0.00 O ATOM 858 CB CYS A 69 -4.411 -11.184 -6.335 1.00 0.00 C ATOM 859 SG CYS A 69 -5.577 -9.789 -6.196 1.00 0.00 S ATOM 0 H CYS A 69 -4.983 -11.357 -8.910 1.00 0.00 H new ATOM 0 HA CYS A 69 -2.732 -10.277 -7.331 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.981 -12.108 -6.427 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.838 -11.254 -5.411 1.00 0.00 H new ATOM 864 N TYR A 70 -1.825 -12.703 -6.658 1.00 0.00 N ATOM 865 CA TYR A 70 -1.074 -13.959 -6.654 1.00 0.00 C ATOM 866 C TYR A 70 -0.175 -14.076 -5.428 1.00 0.00 C ATOM 867 O TYR A 70 0.929 -14.614 -5.499 1.00 0.00 O ATOM 868 CB TYR A 70 -0.270 -14.157 -7.949 1.00 0.00 C ATOM 869 CG TYR A 70 0.738 -13.075 -8.275 1.00 0.00 C ATOM 870 CD1 TYR A 70 1.955 -12.996 -7.605 1.00 0.00 C ATOM 871 CD2 TYR A 70 0.489 -12.156 -9.287 1.00 0.00 C ATOM 872 CE1 TYR A 70 2.886 -12.029 -7.926 1.00 0.00 C ATOM 873 CE2 TYR A 70 1.421 -11.191 -9.618 1.00 0.00 C ATOM 874 CZ TYR A 70 2.617 -11.130 -8.934 1.00 0.00 C ATOM 875 OH TYR A 70 3.545 -10.170 -9.261 1.00 0.00 O ATOM 0 H TYR A 70 -1.640 -12.096 -5.860 1.00 0.00 H new ATOM 0 HA TYR A 70 -1.811 -14.761 -6.603 1.00 0.00 H new ATOM 0 HB2 TYR A 70 0.256 -15.109 -7.885 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -0.971 -14.236 -8.780 1.00 0.00 H new ATOM 0 HD1 TYR A 70 2.175 -13.704 -6.820 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -0.448 -12.197 -9.823 1.00 0.00 H new ATOM 0 HE1 TYR A 70 3.822 -11.978 -7.389 1.00 0.00 H new ATOM 0 HE2 TYR A 70 1.213 -10.487 -10.410 1.00 0.00 H new ATOM 0 HH TYR A 70 3.200 -9.617 -9.993 1.00 0.00 H new ATOM 885 N LYS A 71 -0.672 -13.591 -4.294 1.00 0.00 N ATOM 886 CA LYS A 71 0.069 -13.658 -3.039 1.00 0.00 C ATOM 887 C LYS A 71 -0.825 -13.266 -1.865 1.00 0.00 C ATOM 888 O LYS A 71 -0.360 -12.678 -0.888 1.00 0.00 O ATOM 889 CB LYS A 71 1.297 -12.746 -3.088 1.00 0.00 C ATOM 890 CG LYS A 71 2.541 -13.429 -3.632 1.00 0.00 C ATOM 891 CD LYS A 71 3.807 -12.850 -3.022 1.00 0.00 C ATOM 892 CE LYS A 71 4.420 -11.783 -3.915 1.00 0.00 C ATOM 893 NZ LYS A 71 5.869 -11.590 -3.637 1.00 0.00 N ATOM 0 H LYS A 71 -1.587 -13.146 -4.219 1.00 0.00 H new ATOM 0 HA LYS A 71 0.402 -14.686 -2.898 1.00 0.00 H new ATOM 0 HB2 LYS A 71 1.070 -11.878 -3.706 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.505 -12.377 -2.084 1.00 0.00 H new ATOM 0 HG2 LYS A 71 2.491 -14.498 -3.423 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.574 -13.317 -4.716 1.00 0.00 H new ATOM 0 HD2 LYS A 71 3.579 -12.422 -2.046 1.00 0.00 H new ATOM 0 HD3 LYS A 71 4.531 -13.648 -2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.285 -12.063 -4.960 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.894 -10.840 -3.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 6.248 -10.854 -4.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 5.997 -11.298 -2.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 6.376 -12.483 -3.803 1.00 0.00 H new ATOM 907 N ALA A 72 -2.111 -13.595 -1.968 1.00 0.00 N ATOM 908 CA ALA A 72 -3.066 -13.275 -0.913 1.00 0.00 C ATOM 909 C ALA A 72 -3.734 -14.532 -0.367 1.00 0.00 C ATOM 910 O ALA A 72 -3.846 -15.540 -1.065 1.00 0.00 O ATOM 911 CB ALA A 72 -4.116 -12.302 -1.428 1.00 0.00 C ATOM 0 H ALA A 72 -2.513 -14.081 -2.769 1.00 0.00 H new ATOM 0 HA ALA A 72 -2.517 -12.806 -0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -4.822 -12.072 -0.630 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -3.630 -11.384 -1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -4.649 -12.752 -2.266 1.00 0.00 H new ATOM 917 N THR A 73 -4.180 -14.463 0.883 1.00 0.00 N ATOM 918 CA THR A 73 -4.843 -15.592 1.524 1.00 0.00 C ATOM 919 C THR A 73 -6.355 -15.508 1.332 1.00 0.00 C ATOM 920 O THR A 73 -7.028 -16.526 1.172 1.00 0.00 O ATOM 921 CB THR A 73 -4.510 -15.628 3.016 1.00 0.00 C ATOM 922 OG1 THR A 73 -5.106 -16.754 3.636 1.00 0.00 O ATOM 923 CG2 THR A 73 -4.971 -14.396 3.764 1.00 0.00 C ATOM 0 H THR A 73 -4.094 -13.635 1.473 1.00 0.00 H new ATOM 0 HA THR A 73 -4.481 -16.508 1.058 1.00 0.00 H new ATOM 0 HB THR A 73 -3.422 -15.678 3.067 1.00 0.00 H new ATOM 0 HG1 THR A 73 -4.880 -16.760 4.590 1.00 0.00 H new ATOM 0 HG21 THR A 73 -4.703 -14.488 4.816 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.490 -13.513 3.343 1.00 0.00 H new ATOM 0 HG23 THR A 73 -6.053 -14.298 3.672 1.00 0.00 H new ATOM 931 N ALA A 74 -6.878 -14.287 1.347 1.00 0.00 N ATOM 932 CA ALA A 74 -8.308 -14.065 1.172 1.00 0.00 C ATOM 933 C ALA A 74 -8.635 -13.727 -0.277 1.00 0.00 C ATOM 934 O ALA A 74 -8.453 -12.591 -0.717 1.00 0.00 O ATOM 935 CB ALA A 74 -8.786 -12.954 2.095 1.00 0.00 C ATOM 0 H ALA A 74 -6.332 -13.435 1.479 1.00 0.00 H new ATOM 0 HA ALA A 74 -8.829 -14.987 1.431 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -9.856 -12.799 1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -8.593 -13.233 3.131 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -8.252 -12.033 1.862 1.00 0.00 H new ATOM 941 N CYS A 75 -9.115 -14.721 -1.018 1.00 0.00 N ATOM 942 CA CYS A 75 -9.463 -14.529 -2.421 1.00 0.00 C ATOM 943 C CYS A 75 -10.966 -14.679 -2.637 1.00 0.00 C ATOM 944 O CYS A 75 -11.523 -15.763 -2.463 1.00 0.00 O ATOM 945 CB CYS A 75 -8.707 -15.529 -3.297 1.00 0.00 C ATOM 946 SG CYS A 75 -6.901 -15.293 -3.297 1.00 0.00 S ATOM 0 H CYS A 75 -9.272 -15.667 -0.670 1.00 0.00 H new ATOM 0 HA CYS A 75 -9.174 -13.517 -2.705 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.931 -16.539 -2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -9.074 -15.450 -4.320 1.00 0.00 H new ATOM 951 N THR A 76 -11.615 -13.583 -3.018 1.00 0.00 N ATOM 952 CA THR A 76 -13.052 -13.591 -3.260 1.00 0.00 C ATOM 953 C THR A 76 -13.389 -12.846 -4.548 1.00 0.00 C ATOM 954 O THR A 76 -13.525 -11.623 -4.551 1.00 0.00 O ATOM 955 CB THR A 76 -13.795 -12.958 -2.082 1.00 0.00 C ATOM 956 OG1 THR A 76 -15.134 -12.659 -2.436 1.00 0.00 O ATOM 957 CG2 THR A 76 -13.156 -11.679 -1.588 1.00 0.00 C ATOM 0 H THR A 76 -11.168 -12.678 -3.166 1.00 0.00 H new ATOM 0 HA THR A 76 -13.371 -14.628 -3.365 1.00 0.00 H new ATOM 0 HB THR A 76 -13.752 -13.699 -1.283 1.00 0.00 H new ATOM 0 HG1 THR A 76 -15.593 -12.256 -1.669 1.00 0.00 H new ATOM 0 HG21 THR A 76 -13.733 -11.283 -0.752 1.00 0.00 H new ATOM 0 HG22 THR A 76 -12.137 -11.884 -1.260 1.00 0.00 H new ATOM 0 HG23 THR A 76 -13.137 -10.947 -2.395 1.00 0.00 H new ATOM 965 N ASN A 77 -13.518 -13.591 -5.642 1.00 0.00 N ATOM 966 CA ASN A 77 -13.835 -13.002 -6.939 1.00 0.00 C ATOM 967 C ASN A 77 -12.665 -12.169 -7.453 1.00 0.00 C ATOM 968 O ASN A 77 -12.664 -10.943 -7.339 1.00 0.00 O ATOM 969 CB ASN A 77 -15.097 -12.137 -6.839 1.00 0.00 C ATOM 970 CG ASN A 77 -16.102 -12.451 -7.930 1.00 0.00 C ATOM 971 OD1 ASN A 77 -16.501 -13.601 -8.110 1.00 0.00 O ATOM 972 ND2 ASN A 77 -16.516 -11.425 -8.666 1.00 0.00 N ATOM 0 H ASN A 77 -13.408 -14.605 -5.656 1.00 0.00 H new ATOM 0 HA ASN A 77 -14.020 -13.811 -7.646 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -15.562 -12.290 -5.865 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -14.818 -11.085 -6.898 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -17.191 -11.575 -9.415 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -16.158 -10.488 -8.481 1.00 0.00 H new ATOM 979 N SER A 78 -11.669 -12.843 -8.020 1.00 0.00 N ATOM 980 CA SER A 78 -10.493 -12.162 -8.547 1.00 0.00 C ATOM 981 C SER A 78 -9.936 -12.891 -9.767 1.00 0.00 C ATOM 982 O SER A 78 -10.244 -14.060 -9.999 1.00 0.00 O ATOM 983 CB SER A 78 -9.414 -12.056 -7.469 1.00 0.00 C ATOM 984 OG SER A 78 -9.988 -12.030 -6.174 1.00 0.00 O ATOM 0 H SER A 78 -11.653 -13.857 -8.126 1.00 0.00 H new ATOM 0 HA SER A 78 -10.795 -11.160 -8.853 1.00 0.00 H new ATOM 0 HB2 SER A 78 -8.730 -12.901 -7.550 1.00 0.00 H new ATOM 0 HB3 SER A 78 -8.825 -11.153 -7.627 1.00 0.00 H new ATOM 0 HG SER A 78 -10.366 -11.143 -6.002 1.00 0.00 H new ATOM 990 N SER A 79 -9.114 -12.190 -10.543 1.00 0.00 N ATOM 991 CA SER A 79 -8.511 -12.761 -11.740 1.00 0.00 C ATOM 992 C SER A 79 -7.198 -13.460 -11.419 1.00 0.00 C ATOM 993 O SER A 79 -6.865 -14.484 -12.018 1.00 0.00 O ATOM 994 CB SER A 79 -8.271 -11.677 -12.785 1.00 0.00 C ATOM 995 OG SER A 79 -8.092 -12.240 -14.074 1.00 0.00 O ATOM 0 H SER A 79 -8.850 -11.221 -10.362 1.00 0.00 H new ATOM 0 HA SER A 79 -9.207 -13.499 -12.138 1.00 0.00 H new ATOM 0 HB2 SER A 79 -9.116 -10.989 -12.800 1.00 0.00 H new ATOM 0 HB3 SER A 79 -7.390 -11.095 -12.514 1.00 0.00 H new ATOM 0 HG SER A 79 -7.941 -11.524 -14.726 1.00 0.00 H new ATOM 1001 N GLY A 80 -6.455 -12.901 -10.477 1.00 0.00 N ATOM 1002 CA GLY A 80 -5.185 -13.481 -10.097 1.00 0.00 C ATOM 1003 C GLY A 80 -5.238 -14.162 -8.744 1.00 0.00 C ATOM 1004 O GLY A 80 -4.374 -14.976 -8.417 1.00 0.00 O ATOM 0 H GLY A 80 -6.709 -12.054 -9.968 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -4.880 -14.205 -10.852 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -4.424 -12.700 -10.077 1.00 0.00 H new ATOM 1008 N CYS A 81 -6.248 -13.827 -7.948 1.00 0.00 N ATOM 1009 CA CYS A 81 -6.385 -14.409 -6.618 1.00 0.00 C ATOM 1010 C CYS A 81 -7.004 -15.803 -6.689 1.00 0.00 C ATOM 1011 O CYS A 81 -8.139 -15.965 -7.139 1.00 0.00 O ATOM 1012 CB CYS A 81 -7.239 -13.504 -5.727 1.00 0.00 C ATOM 1013 SG CYS A 81 -6.661 -13.403 -4.002 1.00 0.00 S ATOM 0 H CYS A 81 -6.979 -13.161 -8.198 1.00 0.00 H new ATOM 0 HA CYS A 81 -5.388 -14.498 -6.186 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -7.254 -12.501 -6.154 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -8.266 -13.869 -5.734 1.00 0.00 H new ATOM 1018 N PRO A 82 -6.258 -16.834 -6.244 1.00 0.00 N ATOM 1019 CA PRO A 82 -6.726 -18.222 -6.255 1.00 0.00 C ATOM 1020 C PRO A 82 -8.189 -18.357 -5.848 1.00 0.00 C ATOM 1021 O PRO A 82 -8.604 -17.857 -4.802 1.00 0.00 O ATOM 1022 CB PRO A 82 -5.819 -18.892 -5.225 1.00 0.00 C ATOM 1023 CG PRO A 82 -4.536 -18.135 -5.303 1.00 0.00 C ATOM 1024 CD PRO A 82 -4.890 -16.724 -5.694 1.00 0.00 C ATOM 0 HA PRO A 82 -6.677 -18.663 -7.251 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -6.249 -18.840 -4.225 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -5.671 -19.947 -5.454 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -4.017 -18.153 -4.345 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -3.866 -18.583 -6.036 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -4.858 -16.053 -4.836 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -4.194 -16.329 -6.434 1.00 0.00 H new