USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=29 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 54 SER OG : rot -119:sc= 2.39 USER MOD Set 1.2: A 66 SER OG : rot 109:sc= 0.786 USER MOD Set 2.1: A 52 THR OG1 : rot 28:sc= 0.00201 USER MOD Set 2.2: A 53 ASN : amide:sc=-0.00561 X(o=-0.0036,f=0.002) USER MOD Set 2.3: A 64 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 50 THR OG1 : rot 14:sc= 0.0475 USER MOD Set 3.2: A 62 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -57:sc= 1.22 USER MOD Single : A 10 SER OG : rot -51:sc= 0.257 USER MOD Single : A 11 CYS SG : rot -6:sc= -0.0153 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.0182 X(o=-0.018,f=-0.042) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.354 F(o=-3.1!,f=-0.35) USER MOD Single : A 26 THR OG1 : rot 121:sc= -1.78! USER MOD Single : A 29 ASN : amide:sc= -6.26! C(o=-6.3!,f=-7.8!) USER MOD Single : A 30 SER OG : rot 25:sc= 1.09 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.0654 K(o=-0.065,f=-0.75) 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 -138:sc= -1.66 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.382! USER MOD Single : A 46 ASN : amide:sc= -3.6! C(o=-3.6!,f=-12!) USER MOD Single : A 47 THR OG1 : rot -62:sc= -0.228 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 158:sc= -3.4! (180deg=-4.1!) USER MOD Single : A 61 ASN : amide:sc= -0.36 X(o=-0.36,f=-0.017) USER MOD Single : A 67 THR OG1 : rot 180:sc= -2.87! USER MOD Single : A 68 ASN :FLIP amide:sc= -0.38 F(o=-1.7,f=-0.38) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0801) 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= -0.278 X(o=-0.28,f=-0.041) USER MOD Single : A 78 SER OG : rot -99:sc= -0.567 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -4.369 15.225 -7.534 1.00 0.00 N ATOM 81 CA CYS A 8 -4.183 15.947 -6.281 1.00 0.00 C ATOM 82 C CYS A 8 -3.289 17.165 -6.486 1.00 0.00 C ATOM 83 O CYS A 8 -2.121 17.037 -6.854 1.00 0.00 O ATOM 84 CB CYS A 8 -3.584 15.021 -5.220 1.00 0.00 C ATOM 85 SG CYS A 8 -4.809 13.980 -4.355 1.00 0.00 S ATOM 0 HA CYS A 8 -5.158 16.293 -5.936 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.845 14.375 -5.694 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.054 15.626 -4.484 1.00 0.00 H new ATOM 90 N THR A 9 -3.850 18.346 -6.252 1.00 0.00 N ATOM 91 CA THR A 9 -3.108 19.592 -6.419 1.00 0.00 C ATOM 92 C THR A 9 -3.212 20.474 -5.177 1.00 0.00 C ATOM 93 O THR A 9 -2.960 21.678 -5.242 1.00 0.00 O ATOM 94 CB THR A 9 -3.629 20.355 -7.636 1.00 0.00 C ATOM 95 OG1 THR A 9 -2.998 21.618 -7.745 1.00 0.00 O ATOM 96 CG2 THR A 9 -5.124 20.591 -7.599 1.00 0.00 C ATOM 0 H THR A 9 -4.815 18.468 -5.946 1.00 0.00 H new ATOM 0 HA THR A 9 -2.059 19.336 -6.569 1.00 0.00 H new ATOM 0 HB THR A 9 -3.397 19.723 -8.493 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.145 22.129 -6.922 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.428 21.137 -8.492 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.643 19.633 -7.565 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.379 21.173 -6.713 1.00 0.00 H new ATOM 104 N SER A 10 -3.584 19.878 -4.049 1.00 0.00 N ATOM 105 CA SER A 10 -3.718 20.629 -2.805 1.00 0.00 C ATOM 106 C SER A 10 -3.555 19.725 -1.586 1.00 0.00 C ATOM 107 O SER A 10 -4.014 20.058 -0.493 1.00 0.00 O ATOM 108 CB SER A 10 -5.079 21.325 -2.757 1.00 0.00 C ATOM 109 OG SER A 10 -5.095 22.348 -1.776 1.00 0.00 O ATOM 0 H SER A 10 -3.797 18.884 -3.970 1.00 0.00 H new ATOM 0 HA SER A 10 -2.925 21.377 -2.779 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.308 21.750 -3.734 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.857 20.594 -2.537 1.00 0.00 H new ATOM 0 HG SER A 10 -4.767 21.990 -0.925 1.00 0.00 H new ATOM 115 N CYS A 11 -2.897 18.586 -1.775 1.00 0.00 N ATOM 116 CA CYS A 11 -2.675 17.641 -0.686 1.00 0.00 C ATOM 117 C CYS A 11 -1.404 16.831 -0.924 1.00 0.00 C ATOM 118 O CYS A 11 -0.828 16.869 -2.011 1.00 0.00 O ATOM 119 CB CYS A 11 -3.873 16.699 -0.542 1.00 0.00 C ATOM 120 SG CYS A 11 -5.473 17.548 -0.343 1.00 0.00 S ATOM 0 H CYS A 11 -2.508 18.295 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.559 18.210 0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.923 16.056 -1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.709 16.050 0.319 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.274 18.827 -0.224 1.00 0.00 H new ATOM 125 N THR A 12 -0.975 16.097 0.096 1.00 0.00 N ATOM 126 CA THR A 12 0.224 15.275 -0.006 1.00 0.00 C ATOM 127 C THR A 12 0.059 13.977 0.779 1.00 0.00 C ATOM 128 O THR A 12 0.436 12.904 0.308 1.00 0.00 O ATOM 129 CB THR A 12 1.448 16.047 0.498 1.00 0.00 C ATOM 130 OG1 THR A 12 2.644 15.397 0.109 1.00 0.00 O ATOM 131 CG2 THR A 12 1.484 16.211 2.002 1.00 0.00 C ATOM 0 H THR A 12 -1.440 16.054 1.003 1.00 0.00 H new ATOM 0 HA THR A 12 0.376 15.025 -1.056 1.00 0.00 H new ATOM 0 HB THR A 12 1.367 17.036 0.047 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.415 15.905 0.438 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.378 16.767 2.286 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.599 16.756 2.330 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.502 15.229 2.475 1.00 0.00 H new ATOM 139 N GLY A 13 -0.509 14.085 1.975 1.00 0.00 N ATOM 140 CA GLY A 13 -0.716 12.915 2.805 1.00 0.00 C ATOM 141 C GLY A 13 -1.639 11.903 2.156 1.00 0.00 C ATOM 142 O GLY A 13 -1.327 11.357 1.099 1.00 0.00 O ATOM 0 H GLY A 13 -0.830 14.963 2.384 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.245 12.445 3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.134 13.222 3.764 1.00 0.00 H new ATOM 146 N ALA A 14 -2.779 11.651 2.790 1.00 0.00 N ATOM 147 CA ALA A 14 -3.750 10.698 2.265 1.00 0.00 C ATOM 148 C ALA A 14 -4.609 11.333 1.178 1.00 0.00 C ATOM 149 O ALA A 14 -5.088 12.457 1.330 1.00 0.00 O ATOM 150 CB ALA A 14 -4.625 10.165 3.388 1.00 0.00 C ATOM 0 H ALA A 14 -3.053 12.093 3.667 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.203 9.867 1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.345 9.455 2.982 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.001 9.666 4.129 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.157 10.992 3.859 1.00 0.00 H new ATOM 156 N CYS A 15 -4.800 10.608 0.081 1.00 0.00 N ATOM 157 CA CYS A 15 -5.604 11.105 -1.032 1.00 0.00 C ATOM 158 C CYS A 15 -7.023 10.549 -0.968 1.00 0.00 C ATOM 159 O CYS A 15 -7.240 9.417 -0.536 1.00 0.00 O ATOM 160 CB CYS A 15 -4.967 10.739 -2.379 1.00 0.00 C ATOM 161 SG CYS A 15 -3.192 10.320 -2.306 1.00 0.00 S ATOM 0 H CYS A 15 -4.410 9.676 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.645 12.191 -0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.508 9.892 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.099 11.575 -3.065 1.00 0.00 H new ATOM 166 N THR A 16 -7.986 11.354 -1.407 1.00 0.00 N ATOM 167 CA THR A 16 -9.386 10.947 -1.408 1.00 0.00 C ATOM 168 C THR A 16 -10.078 11.417 -2.683 1.00 0.00 C ATOM 169 O THR A 16 -10.117 12.613 -2.973 1.00 0.00 O ATOM 170 CB THR A 16 -10.106 11.509 -0.182 1.00 0.00 C ATOM 171 OG1 THR A 16 -9.364 11.253 0.997 1.00 0.00 O ATOM 172 CG2 THR A 16 -11.493 10.934 0.014 1.00 0.00 C ATOM 0 H THR A 16 -7.821 12.294 -1.767 1.00 0.00 H new ATOM 0 HA THR A 16 -9.426 9.858 -1.370 1.00 0.00 H new ATOM 0 HB THR A 16 -10.197 12.579 -0.366 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.841 11.622 1.770 1.00 0.00 H new ATOM 0 HG21 THR A 16 -11.948 11.375 0.901 1.00 0.00 H new ATOM 0 HG22 THR A 16 -12.107 11.159 -0.858 1.00 0.00 H new ATOM 0 HG23 THR A 16 -11.424 9.854 0.141 1.00 0.00 H new ATOM 180 N GLY A 17 -10.615 10.471 -3.447 1.00 0.00 N ATOM 181 CA GLY A 17 -11.287 10.816 -4.687 1.00 0.00 C ATOM 182 C GLY A 17 -10.357 11.504 -5.666 1.00 0.00 C ATOM 183 O GLY A 17 -10.790 12.320 -6.479 1.00 0.00 O ATOM 0 H GLY A 17 -10.597 9.474 -3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.690 9.912 -5.144 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.133 11.469 -4.471 1.00 0.00 H new ATOM 187 N CYS A 18 -9.072 11.172 -5.582 1.00 0.00 N ATOM 188 CA CYS A 18 -8.064 11.759 -6.459 1.00 0.00 C ATOM 189 C CYS A 18 -7.711 10.802 -7.592 1.00 0.00 C ATOM 190 O CYS A 18 -8.235 9.690 -7.667 1.00 0.00 O ATOM 191 CB CYS A 18 -6.806 12.100 -5.655 1.00 0.00 C ATOM 192 SG CYS A 18 -6.382 13.872 -5.638 1.00 0.00 S ATOM 0 H CYS A 18 -8.703 10.497 -4.912 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.474 12.672 -6.892 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.943 11.762 -4.628 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.965 11.541 -6.065 1.00 0.00 H new ATOM 197 N GLY A 19 -6.809 11.236 -8.466 1.00 0.00 N ATOM 198 CA GLY A 19 -6.386 10.401 -9.576 1.00 0.00 C ATOM 199 C GLY A 19 -4.949 9.944 -9.423 1.00 0.00 C ATOM 200 O GLY A 19 -4.562 8.903 -9.952 1.00 0.00 O ATOM 0 H GLY A 19 -6.363 12.152 -8.426 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.039 9.531 -9.645 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.494 10.955 -10.509 1.00 0.00 H new ATOM 204 N ASN A 20 -4.160 10.724 -8.690 1.00 0.00 N ATOM 205 CA ASN A 20 -2.759 10.398 -8.453 1.00 0.00 C ATOM 206 C ASN A 20 -2.369 10.742 -7.021 1.00 0.00 C ATOM 207 O ASN A 20 -2.846 11.727 -6.458 1.00 0.00 O ATOM 208 CB ASN A 20 -1.859 11.146 -9.441 1.00 0.00 C ATOM 209 CG ASN A 20 -0.388 10.847 -9.229 1.00 0.00 C ATOM 210 OD1 ASN A 20 0.297 11.543 -8.479 1.00 0.00 O ATOM 211 ND2 ASN A 20 0.106 9.808 -9.892 1.00 0.00 N ATOM 0 H ASN A 20 -4.470 11.590 -8.249 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.625 9.327 -8.604 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.138 10.874 -10.459 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.027 12.218 -9.340 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.090 9.559 -9.790 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.498 9.259 -10.503 1.00 0.00 H new ATOM 218 N CYS A 21 -1.509 9.921 -6.433 1.00 0.00 N ATOM 219 CA CYS A 21 -1.067 10.139 -5.059 1.00 0.00 C ATOM 220 C CYS A 21 0.414 10.511 -5.006 1.00 0.00 C ATOM 221 O CYS A 21 1.275 9.715 -5.380 1.00 0.00 O ATOM 222 CB CYS A 21 -1.318 8.887 -4.220 1.00 0.00 C ATOM 223 SG CYS A 21 -3.019 8.753 -3.584 1.00 0.00 S ATOM 0 H CYS A 21 -1.104 9.100 -6.883 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.642 10.970 -4.650 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.096 8.007 -4.823 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.625 8.880 -3.379 1.00 0.00 H new ATOM 228 N PRO A 22 0.732 11.731 -4.535 1.00 0.00 N ATOM 229 CA PRO A 22 2.113 12.200 -4.434 1.00 0.00 C ATOM 230 C PRO A 22 2.806 11.708 -3.168 1.00 0.00 C ATOM 231 O PRO A 22 2.746 12.358 -2.124 1.00 0.00 O ATOM 232 CB PRO A 22 1.948 13.716 -4.396 1.00 0.00 C ATOM 233 CG PRO A 22 0.643 13.930 -3.710 1.00 0.00 C ATOM 234 CD PRO A 22 -0.227 12.751 -4.067 1.00 0.00 C ATOM 0 HA PRO A 22 2.735 11.836 -5.251 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.765 14.191 -3.853 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.943 14.140 -5.400 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.779 13.999 -2.631 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.183 14.864 -4.034 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.796 12.399 -3.206 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.948 13.007 -4.843 1.00 0.00 H new ATOM 242 N ASN A 23 3.465 10.558 -3.268 1.00 0.00 N ATOM 243 CA ASN A 23 4.179 9.978 -2.132 1.00 0.00 C ATOM 244 C ASN A 23 3.217 9.615 -1.007 1.00 0.00 C ATOM 245 O ASN A 23 3.627 9.426 0.137 1.00 0.00 O ATOM 246 CB ASN A 23 5.241 10.952 -1.615 1.00 0.00 C ATOM 247 CG ASN A 23 6.376 11.147 -2.602 1.00 0.00 C ATOM 248 OD1 ASN A 23 6.035 11.288 -3.878 1.00 0.00 O flip ATOM 249 ND2 ASN A 23 7.546 11.170 -2.221 1.00 0.00 N flip ATOM 0 H ASN A 23 3.520 10.007 -4.125 1.00 0.00 H new ATOM 0 HA ASN A 23 4.668 9.066 -2.475 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.776 11.915 -1.406 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.643 10.581 -0.672 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.762 11.058 -1.231 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.300 11.301 -2.896 1.00 0.00 H new ATOM 256 N ALA A 24 1.936 9.518 -1.341 1.00 0.00 N ATOM 257 CA ALA A 24 0.917 9.175 -0.355 1.00 0.00 C ATOM 258 C ALA A 24 1.114 7.753 0.164 1.00 0.00 C ATOM 259 O ALA A 24 1.368 6.830 -0.609 1.00 0.00 O ATOM 260 CB ALA A 24 -0.474 9.331 -0.953 1.00 0.00 C ATOM 0 H ALA A 24 1.578 9.671 -2.284 1.00 0.00 H new ATOM 0 HA ALA A 24 1.017 9.861 0.486 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.223 9.071 -0.205 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.620 10.364 -1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.576 8.670 -1.813 1.00 0.00 H new ATOM 266 N VAL A 25 0.995 7.586 1.477 1.00 0.00 N ATOM 267 CA VAL A 25 1.159 6.278 2.100 1.00 0.00 C ATOM 268 C VAL A 25 -0.142 5.484 2.057 1.00 0.00 C ATOM 269 O VAL A 25 -0.131 4.254 2.001 1.00 0.00 O ATOM 270 CB VAL A 25 1.626 6.406 3.564 1.00 0.00 C ATOM 271 CG1 VAL A 25 0.594 7.155 4.393 1.00 0.00 C ATOM 272 CG2 VAL A 25 1.906 5.034 4.160 1.00 0.00 C ATOM 0 H VAL A 25 0.785 8.341 2.130 1.00 0.00 H new ATOM 0 HA VAL A 25 1.923 5.749 1.531 1.00 0.00 H new ATOM 0 HB VAL A 25 2.554 6.978 3.579 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.943 7.234 5.423 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.451 8.154 3.980 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.352 6.614 4.371 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.234 5.146 5.193 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.997 4.432 4.131 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.687 4.539 3.583 1.00 0.00 H new ATOM 282 N THR A 26 -1.263 6.196 2.084 1.00 0.00 N ATOM 283 CA THR A 26 -2.573 5.562 2.048 1.00 0.00 C ATOM 284 C THR A 26 -3.607 6.505 1.444 1.00 0.00 C ATOM 285 O THR A 26 -3.632 7.695 1.759 1.00 0.00 O ATOM 286 CB THR A 26 -3.005 5.143 3.454 1.00 0.00 C ATOM 287 OG1 THR A 26 -1.898 5.138 4.339 1.00 0.00 O ATOM 288 CG2 THR A 26 -3.637 3.770 3.502 1.00 0.00 C ATOM 0 H THR A 26 -1.289 7.215 2.131 1.00 0.00 H new ATOM 0 HA THR A 26 -2.503 4.672 1.423 1.00 0.00 H new ATOM 0 HB THR A 26 -3.750 5.879 3.758 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.069 5.757 5.080 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.920 3.535 4.528 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.524 3.755 2.869 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.923 3.028 3.144 1.00 0.00 H new ATOM 296 N CYS A 27 -4.457 5.971 0.577 1.00 0.00 N ATOM 297 CA CYS A 27 -5.488 6.774 -0.067 1.00 0.00 C ATOM 298 C CYS A 27 -6.826 6.047 -0.080 1.00 0.00 C ATOM 299 O CYS A 27 -6.880 4.819 -0.016 1.00 0.00 O ATOM 300 CB CYS A 27 -5.077 7.122 -1.502 1.00 0.00 C ATOM 301 SG CYS A 27 -5.153 5.721 -2.667 1.00 0.00 S ATOM 0 H CYS A 27 -4.453 4.988 0.304 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.599 7.693 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.723 7.920 -1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.060 7.515 -1.491 1.00 0.00 H new ATOM 306 N THR A 28 -7.900 6.817 -0.182 1.00 0.00 N ATOM 307 CA THR A 28 -9.241 6.255 -0.227 1.00 0.00 C ATOM 308 C THR A 28 -9.741 6.223 -1.666 1.00 0.00 C ATOM 309 O THR A 28 -10.199 7.237 -2.192 1.00 0.00 O ATOM 310 CB THR A 28 -10.193 7.075 0.646 1.00 0.00 C ATOM 311 OG1 THR A 28 -9.560 7.456 1.855 1.00 0.00 O ATOM 312 CG2 THR A 28 -11.462 6.335 1.007 1.00 0.00 C ATOM 0 H THR A 28 -7.868 7.835 -0.235 1.00 0.00 H new ATOM 0 HA THR A 28 -9.209 5.237 0.160 1.00 0.00 H new ATOM 0 HB THR A 28 -10.458 7.946 0.046 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.183 7.981 2.399 1.00 0.00 H new ATOM 0 HG21 THR A 28 -12.092 6.973 1.627 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.999 6.069 0.097 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.211 5.429 1.558 1.00 0.00 H new ATOM 320 N ASN A 29 -9.628 5.058 -2.304 1.00 0.00 N ATOM 321 CA ASN A 29 -10.039 4.878 -3.677 1.00 0.00 C ATOM 322 C ASN A 29 -8.944 5.388 -4.612 1.00 0.00 C ATOM 323 O ASN A 29 -7.757 5.170 -4.373 1.00 0.00 O ATOM 324 CB ASN A 29 -11.380 5.581 -3.943 1.00 0.00 C ATOM 325 CG ASN A 29 -12.402 5.312 -2.855 1.00 0.00 C ATOM 326 OD1 ASN A 29 -12.441 6.005 -1.838 1.00 0.00 O ATOM 327 ND2 ASN A 29 -13.239 4.302 -3.065 1.00 0.00 N ATOM 0 H ASN A 29 -9.246 4.216 -1.873 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.189 3.816 -3.869 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.214 6.655 -4.023 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.778 5.247 -4.901 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.949 4.075 -2.369 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.171 3.753 -3.922 1.00 0.00 H new ATOM 334 N SER A 30 -9.361 6.055 -5.667 1.00 0.00 N ATOM 335 CA SER A 30 -8.453 6.612 -6.674 1.00 0.00 C ATOM 336 C SER A 30 -8.042 5.552 -7.690 1.00 0.00 C ATOM 337 O SER A 30 -8.373 4.376 -7.547 1.00 0.00 O ATOM 338 CB SER A 30 -7.205 7.215 -6.013 1.00 0.00 C ATOM 339 OG SER A 30 -6.527 8.088 -6.901 1.00 0.00 O ATOM 0 H SER A 30 -10.346 6.233 -5.861 1.00 0.00 H new ATOM 0 HA SER A 30 -8.990 7.403 -7.197 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.493 7.759 -5.113 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.533 6.416 -5.701 1.00 0.00 H new ATOM 0 HG SER A 30 -7.160 8.439 -7.562 1.00 0.00 H new ATOM 345 N GLN A 31 -7.341 5.982 -8.735 1.00 0.00 N ATOM 346 CA GLN A 31 -6.908 5.072 -9.792 1.00 0.00 C ATOM 347 C GLN A 31 -5.417 5.227 -10.083 1.00 0.00 C ATOM 348 O GLN A 31 -5.005 5.280 -11.242 1.00 0.00 O ATOM 349 CB GLN A 31 -7.719 5.317 -11.074 1.00 0.00 C ATOM 350 CG GLN A 31 -8.805 6.373 -10.930 1.00 0.00 C ATOM 351 CD GLN A 31 -9.688 6.475 -12.159 1.00 0.00 C ATOM 352 OE1 GLN A 31 -9.205 6.705 -13.267 1.00 0.00 O ATOM 353 NE2 GLN A 31 -10.991 6.304 -11.967 1.00 0.00 N ATOM 0 H GLN A 31 -7.061 6.953 -8.873 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.083 4.054 -9.445 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.038 5.618 -11.870 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.178 4.379 -11.385 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.422 6.138 -10.063 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.342 7.341 -10.739 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.348 6.115 -11.030 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.635 6.362 -12.756 1.00 0.00 H new ATOM 362 N HIS A 32 -4.606 5.291 -9.032 1.00 0.00 N ATOM 363 CA HIS A 32 -3.165 5.433 -9.203 1.00 0.00 C ATOM 364 C HIS A 32 -2.437 5.419 -7.861 1.00 0.00 C ATOM 365 O HIS A 32 -1.491 6.176 -7.650 1.00 0.00 O ATOM 366 CB HIS A 32 -2.846 6.722 -9.961 1.00 0.00 C ATOM 367 CG HIS A 32 -1.667 6.599 -10.874 1.00 0.00 C ATOM 368 ND1 HIS A 32 -1.658 7.087 -12.164 1.00 0.00 N ATOM 369 CD2 HIS A 32 -0.451 6.037 -10.679 1.00 0.00 C ATOM 370 CE1 HIS A 32 -0.489 6.829 -12.723 1.00 0.00 C ATOM 371 NE2 HIS A 32 0.261 6.193 -11.842 1.00 0.00 N ATOM 0 H HIS A 32 -4.918 5.247 -8.062 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.814 4.579 -9.783 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.718 7.017 -10.544 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.658 7.520 -9.243 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.105 5.555 -9.776 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.197 7.093 -13.729 1.00 0.00 H new ATOM 0 HE2 HIS A 32 1.215 5.870 -12.000 1.00 0.00 H new ATOM 380 N CYS A 33 -2.875 4.541 -6.966 1.00 0.00 N ATOM 381 CA CYS A 33 -2.253 4.415 -5.653 1.00 0.00 C ATOM 382 C CYS A 33 -1.282 3.238 -5.648 1.00 0.00 C ATOM 383 O CYS A 33 -1.193 2.490 -4.674 1.00 0.00 O ATOM 384 CB CYS A 33 -3.321 4.228 -4.572 1.00 0.00 C ATOM 385 SG CYS A 33 -3.220 5.443 -3.217 1.00 0.00 S ATOM 0 H CYS A 33 -3.658 3.906 -7.125 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.701 5.329 -5.437 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.306 4.294 -5.033 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.230 3.225 -4.155 1.00 0.00 H new ATOM 390 N VAL A 34 -0.570 3.078 -6.758 1.00 0.00 N ATOM 391 CA VAL A 34 0.389 1.991 -6.915 1.00 0.00 C ATOM 392 C VAL A 34 1.407 1.967 -5.783 1.00 0.00 C ATOM 393 O VAL A 34 1.963 0.918 -5.460 1.00 0.00 O ATOM 394 CB VAL A 34 1.147 2.115 -8.251 1.00 0.00 C ATOM 395 CG1 VAL A 34 2.018 3.367 -8.262 1.00 0.00 C ATOM 396 CG2 VAL A 34 1.988 0.873 -8.505 1.00 0.00 C ATOM 0 H VAL A 34 -0.640 3.693 -7.569 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.186 1.065 -6.897 1.00 0.00 H new ATOM 0 HB VAL A 34 0.415 2.203 -9.054 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.544 3.436 -9.214 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.390 4.248 -8.130 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.743 3.313 -7.450 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.516 0.979 -9.453 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.711 0.752 -7.698 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.340 -0.003 -8.546 1.00 0.00 H new ATOM 406 N LYS A 35 1.664 3.130 -5.200 1.00 0.00 N ATOM 407 CA LYS A 35 2.636 3.238 -4.124 1.00 0.00 C ATOM 408 C LYS A 35 1.960 3.518 -2.782 1.00 0.00 C ATOM 409 O LYS A 35 2.469 4.289 -1.969 1.00 0.00 O ATOM 410 CB LYS A 35 3.656 4.331 -4.459 1.00 0.00 C ATOM 411 CG LYS A 35 3.177 5.744 -4.154 1.00 0.00 C ATOM 412 CD LYS A 35 3.741 6.748 -5.147 1.00 0.00 C ATOM 413 CE LYS A 35 5.260 6.798 -5.084 1.00 0.00 C ATOM 414 NZ LYS A 35 5.867 6.906 -6.439 1.00 0.00 N ATOM 0 H LYS A 35 1.214 4.009 -5.454 1.00 0.00 H new ATOM 0 HA LYS A 35 3.153 2.283 -4.030 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.572 4.141 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 35 3.909 4.265 -5.517 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.088 5.775 -4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.477 6.021 -3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.426 6.481 -6.156 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.334 7.737 -4.937 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.571 7.649 -4.478 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.633 5.901 -4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.903 6.937 -6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.591 6.081 -7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.531 7.775 -6.902 1.00 0.00 H new ATOM 428 N ALA A 36 0.818 2.880 -2.556 1.00 0.00 N ATOM 429 CA ALA A 36 0.080 3.055 -1.310 1.00 0.00 C ATOM 430 C ALA A 36 0.102 1.777 -0.479 1.00 0.00 C ATOM 431 O ALA A 36 0.047 0.673 -1.020 1.00 0.00 O ATOM 432 CB ALA A 36 -1.353 3.476 -1.597 1.00 0.00 C ATOM 0 H ALA A 36 0.383 2.237 -3.218 1.00 0.00 H new ATOM 0 HA ALA A 36 0.567 3.842 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.890 3.602 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.353 4.419 -2.144 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.845 2.709 -2.196 1.00 0.00 H new ATOM 438 N ASN A 37 0.185 1.935 0.837 1.00 0.00 N ATOM 439 CA ASN A 37 0.214 0.795 1.744 1.00 0.00 C ATOM 440 C ASN A 37 -1.101 0.024 1.696 1.00 0.00 C ATOM 441 O ASN A 37 -1.111 -1.206 1.681 1.00 0.00 O ATOM 442 CB ASN A 37 0.491 1.263 3.174 1.00 0.00 C ATOM 443 CG ASN A 37 1.230 0.220 3.990 1.00 0.00 C ATOM 444 OD1 ASN A 37 2.157 -0.426 3.500 1.00 0.00 O ATOM 445 ND2 ASN A 37 0.824 0.052 5.242 1.00 0.00 N ATOM 0 H ASN A 37 0.233 2.843 1.300 1.00 0.00 H new ATOM 0 HA ASN A 37 1.015 0.129 1.423 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.078 2.181 3.146 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.453 1.503 3.664 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.284 -0.634 5.840 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.051 0.609 5.607 1.00 0.00 H new ATOM 452 N THR A 38 -2.210 0.757 1.672 1.00 0.00 N ATOM 453 CA THR A 38 -3.532 0.143 1.626 1.00 0.00 C ATOM 454 C THR A 38 -4.479 0.960 0.754 1.00 0.00 C ATOM 455 O THR A 38 -4.289 2.163 0.574 1.00 0.00 O ATOM 456 CB THR A 38 -4.105 0.011 3.038 1.00 0.00 C ATOM 457 OG1 THR A 38 -3.210 -0.694 3.879 1.00 0.00 O ATOM 458 CG2 THR A 38 -5.436 -0.708 3.079 1.00 0.00 C ATOM 0 H THR A 38 -2.219 1.777 1.684 1.00 0.00 H new ATOM 0 HA THR A 38 -3.430 -0.850 1.189 1.00 0.00 H new ATOM 0 HB THR A 38 -4.252 1.033 3.386 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.594 -0.766 4.778 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.786 -0.767 4.110 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.164 -0.161 2.480 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.318 -1.714 2.677 1.00 0.00 H new ATOM 466 N CYS A 39 -5.498 0.301 0.212 1.00 0.00 N ATOM 467 CA CYS A 39 -6.470 0.972 -0.642 1.00 0.00 C ATOM 468 C CYS A 39 -7.900 0.617 -0.243 1.00 0.00 C ATOM 469 O CYS A 39 -8.139 -0.381 0.437 1.00 0.00 O ATOM 470 CB CYS A 39 -6.240 0.600 -2.109 1.00 0.00 C ATOM 471 SG CYS A 39 -4.496 0.648 -2.633 1.00 0.00 S ATOM 0 H CYS A 39 -5.671 -0.695 0.349 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.333 2.046 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.631 -0.402 -2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.815 1.280 -2.738 1.00 0.00 H new ATOM 476 N THR A 40 -8.843 1.441 -0.683 1.00 0.00 N ATOM 477 CA THR A 40 -10.257 1.229 -0.394 1.00 0.00 C ATOM 478 C THR A 40 -11.107 1.739 -1.552 1.00 0.00 C ATOM 479 O THR A 40 -11.476 2.913 -1.595 1.00 0.00 O ATOM 480 CB THR A 40 -10.653 1.943 0.900 1.00 0.00 C ATOM 481 OG1 THR A 40 -9.862 1.491 1.985 1.00 0.00 O ATOM 482 CG2 THR A 40 -12.106 1.739 1.274 1.00 0.00 C ATOM 0 H THR A 40 -8.652 2.270 -1.246 1.00 0.00 H new ATOM 0 HA THR A 40 -10.430 0.160 -0.267 1.00 0.00 H new ATOM 0 HB THR A 40 -10.489 3.003 0.708 1.00 0.00 H new ATOM 0 HG1 THR A 40 -10.129 1.960 2.803 1.00 0.00 H new ATOM 0 HG21 THR A 40 -12.321 2.271 2.201 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.744 2.123 0.478 1.00 0.00 H new ATOM 0 HG23 THR A 40 -12.300 0.675 1.413 1.00 0.00 H new ATOM 490 N GLY A 41 -11.396 0.856 -2.503 1.00 0.00 N ATOM 491 CA GLY A 41 -12.179 1.248 -3.660 1.00 0.00 C ATOM 492 C GLY A 41 -11.340 1.992 -4.666 1.00 0.00 C ATOM 493 O GLY A 41 -11.712 3.074 -5.118 1.00 0.00 O ATOM 0 H GLY A 41 -11.103 -0.121 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.609 0.362 -4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -13.011 1.876 -3.342 1.00 0.00 H new ATOM 497 N SER A 42 -10.207 1.410 -5.023 1.00 0.00 N ATOM 498 CA SER A 42 -9.310 2.016 -5.981 1.00 0.00 C ATOM 499 C SER A 42 -8.960 0.972 -7.016 1.00 0.00 C ATOM 500 O SER A 42 -9.708 0.017 -7.182 1.00 0.00 O ATOM 501 CB SER A 42 -8.042 2.524 -5.287 1.00 0.00 C ATOM 502 OG SER A 42 -8.264 2.737 -3.902 1.00 0.00 O ATOM 0 H SER A 42 -9.889 0.512 -4.658 1.00 0.00 H new ATOM 0 HA SER A 42 -9.792 2.871 -6.454 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.237 1.802 -5.422 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.717 3.454 -5.753 1.00 0.00 H new ATOM 0 HG SER A 42 -7.829 3.571 -3.625 1.00 0.00 H new ATOM 508 N THR A 43 -7.841 1.129 -7.708 1.00 0.00 N ATOM 509 CA THR A 43 -7.450 0.140 -8.700 1.00 0.00 C ATOM 510 C THR A 43 -5.934 -0.082 -8.722 1.00 0.00 C ATOM 511 O THR A 43 -5.443 -1.125 -8.291 1.00 0.00 O ATOM 512 CB THR A 43 -7.998 0.522 -10.071 1.00 0.00 C ATOM 513 OG1 THR A 43 -7.099 1.362 -10.775 1.00 0.00 O ATOM 514 CG2 THR A 43 -9.334 1.233 -9.990 1.00 0.00 C ATOM 0 H THR A 43 -7.199 1.915 -7.604 1.00 0.00 H new ATOM 0 HA THR A 43 -7.890 -0.817 -8.418 1.00 0.00 H new ATOM 0 HB THR A 43 -8.128 -0.421 -10.601 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.479 1.587 -11.650 1.00 0.00 H new ATOM 0 HG21 THR A 43 -9.676 1.481 -10.995 1.00 0.00 H new ATOM 0 HG22 THR A 43 -10.064 0.582 -9.509 1.00 0.00 H new ATOM 0 HG23 THR A 43 -9.224 2.148 -9.408 1.00 0.00 H new ATOM 522 N ASP A 44 -5.207 0.907 -9.231 1.00 0.00 N ATOM 523 CA ASP A 44 -3.754 0.847 -9.324 1.00 0.00 C ATOM 524 C ASP A 44 -3.129 0.745 -7.941 1.00 0.00 C ATOM 525 O ASP A 44 -2.680 1.735 -7.368 1.00 0.00 O ATOM 526 CB ASP A 44 -3.216 2.079 -10.057 1.00 0.00 C ATOM 527 CG ASP A 44 -2.513 1.720 -11.352 1.00 0.00 C ATOM 528 OD1 ASP A 44 -2.916 0.723 -11.989 1.00 0.00 O ATOM 529 OD2 ASP A 44 -1.558 2.432 -11.727 1.00 0.00 O ATOM 0 H ASP A 44 -5.609 1.773 -9.591 1.00 0.00 H new ATOM 0 HA ASP A 44 -3.485 -0.045 -9.890 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.040 2.760 -10.271 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.523 2.612 -9.406 1.00 0.00 H new ATOM 534 N CYS A 45 -3.120 -0.466 -7.420 1.00 0.00 N ATOM 535 CA CYS A 45 -2.565 -0.741 -6.095 1.00 0.00 C ATOM 536 C CYS A 45 -1.687 -1.989 -6.116 1.00 0.00 C ATOM 537 O CYS A 45 -2.152 -3.086 -5.818 1.00 0.00 O ATOM 538 CB CYS A 45 -3.701 -0.946 -5.095 1.00 0.00 C ATOM 539 SG CYS A 45 -4.602 0.579 -4.662 1.00 0.00 S ATOM 0 H CYS A 45 -3.493 -1.288 -7.894 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.954 0.112 -5.799 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.407 -1.667 -5.507 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.293 -1.384 -4.184 1.00 0.00 H new ATOM 544 N ASN A 46 -0.416 -1.817 -6.468 1.00 0.00 N ATOM 545 CA ASN A 46 0.514 -2.940 -6.527 1.00 0.00 C ATOM 546 C ASN A 46 1.319 -3.077 -5.232 1.00 0.00 C ATOM 547 O ASN A 46 1.577 -4.190 -4.771 1.00 0.00 O ATOM 548 CB ASN A 46 1.451 -2.786 -7.738 1.00 0.00 C ATOM 549 CG ASN A 46 2.879 -2.433 -7.355 1.00 0.00 C ATOM 550 OD1 ASN A 46 3.298 -1.281 -7.465 1.00 0.00 O ATOM 551 ND2 ASN A 46 3.633 -3.429 -6.902 1.00 0.00 N ATOM 0 H ASN A 46 -0.008 -0.915 -6.716 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.069 -3.854 -6.643 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.454 -3.716 -8.306 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.057 -2.012 -8.397 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.600 -3.253 -6.629 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.245 -4.369 -6.827 1.00 0.00 H new ATOM 558 N THR A 47 1.723 -1.949 -4.656 1.00 0.00 N ATOM 559 CA THR A 47 2.509 -1.964 -3.424 1.00 0.00 C ATOM 560 C THR A 47 1.630 -2.213 -2.201 1.00 0.00 C ATOM 561 O THR A 47 2.098 -2.734 -1.189 1.00 0.00 O ATOM 562 CB THR A 47 3.271 -0.649 -3.259 1.00 0.00 C ATOM 563 OG1 THR A 47 2.374 0.433 -3.092 1.00 0.00 O ATOM 564 CG2 THR A 47 4.169 -0.329 -4.435 1.00 0.00 C ATOM 0 H THR A 47 1.521 -1.017 -5.019 1.00 0.00 H new ATOM 0 HA THR A 47 3.223 -2.784 -3.501 1.00 0.00 H new ATOM 0 HB THR A 47 3.893 -0.783 -2.374 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.813 0.519 -3.891 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.681 0.616 -4.255 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.906 -1.123 -4.557 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.568 -0.250 -5.341 1.00 0.00 H new ATOM 572 N ALA A 48 0.360 -1.836 -2.296 1.00 0.00 N ATOM 573 CA ALA A 48 -0.574 -2.022 -1.190 1.00 0.00 C ATOM 574 C ALA A 48 -0.635 -3.484 -0.759 1.00 0.00 C ATOM 575 O ALA A 48 -0.648 -4.388 -1.593 1.00 0.00 O ATOM 576 CB ALA A 48 -1.958 -1.528 -1.580 1.00 0.00 C ATOM 0 H ALA A 48 -0.046 -1.401 -3.124 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.215 -1.437 -0.344 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.644 -1.673 -0.746 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.909 -0.468 -1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.314 -2.088 -2.444 1.00 0.00 H new ATOM 582 N GLN A 49 -0.673 -3.708 0.553 1.00 0.00 N ATOM 583 CA GLN A 49 -0.732 -5.062 1.094 1.00 0.00 C ATOM 584 C GLN A 49 -2.159 -5.610 1.063 1.00 0.00 C ATOM 585 O GLN A 49 -2.401 -6.744 1.469 1.00 0.00 O ATOM 586 CB GLN A 49 -0.201 -5.081 2.528 1.00 0.00 C ATOM 587 CG GLN A 49 0.207 -6.464 3.009 1.00 0.00 C ATOM 588 CD GLN A 49 1.457 -6.436 3.867 1.00 0.00 C ATOM 589 OE1 GLN A 49 1.391 -6.595 5.086 1.00 0.00 O ATOM 590 NE2 GLN A 49 2.605 -6.231 3.233 1.00 0.00 N ATOM 0 H GLN A 49 -0.664 -2.971 1.258 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.107 -5.700 0.468 1.00 0.00 H new ATOM 0 HB2 GLN A 49 0.658 -4.414 2.597 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.967 -4.685 3.195 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.612 -6.903 3.580 1.00 0.00 H new ATOM 0 HG3 GLN A 49 0.376 -7.109 2.147 1.00 0.00 H new ATOM 0 HE21 GLN A 49 2.613 -6.104 2.221 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.479 -6.200 3.758 1.00 0.00 H new ATOM 599 N THR A 50 -3.099 -4.801 0.578 1.00 0.00 N ATOM 600 CA THR A 50 -4.495 -5.210 0.492 1.00 0.00 C ATOM 601 C THR A 50 -5.341 -4.100 -0.125 1.00 0.00 C ATOM 602 O THR A 50 -4.914 -2.946 -0.192 1.00 0.00 O ATOM 603 CB THR A 50 -5.025 -5.578 1.881 1.00 0.00 C ATOM 604 OG1 THR A 50 -6.134 -6.451 1.781 1.00 0.00 O ATOM 605 CG2 THR A 50 -5.455 -4.382 2.701 1.00 0.00 C ATOM 0 H THR A 50 -2.916 -3.857 0.238 1.00 0.00 H new ATOM 0 HA THR A 50 -4.561 -6.088 -0.150 1.00 0.00 H new ATOM 0 HB THR A 50 -4.187 -6.058 2.386 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.193 -6.802 0.868 1.00 0.00 H new ATOM 0 HG21 THR A 50 -5.819 -4.718 3.672 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.605 -3.714 2.843 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.251 -3.850 2.179 1.00 0.00 H new ATOM 613 N CYS A 51 -6.540 -4.451 -0.576 1.00 0.00 N ATOM 614 CA CYS A 51 -7.437 -3.475 -1.186 1.00 0.00 C ATOM 615 C CYS A 51 -8.777 -4.107 -1.548 1.00 0.00 C ATOM 616 O CYS A 51 -8.997 -5.297 -1.324 1.00 0.00 O ATOM 617 CB CYS A 51 -6.789 -2.873 -2.434 1.00 0.00 C ATOM 618 SG CYS A 51 -6.445 -4.083 -3.753 1.00 0.00 S ATOM 0 H CYS A 51 -6.913 -5.399 -0.531 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.620 -2.685 -0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.443 -2.096 -2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.855 -2.389 -2.148 1.00 0.00 H new ATOM 623 N THR A 52 -9.670 -3.298 -2.112 1.00 0.00 N ATOM 624 CA THR A 52 -10.992 -3.770 -2.509 1.00 0.00 C ATOM 625 C THR A 52 -11.497 -3.004 -3.729 1.00 0.00 C ATOM 626 O THR A 52 -11.234 -1.810 -3.875 1.00 0.00 O ATOM 627 CB THR A 52 -11.979 -3.617 -1.348 1.00 0.00 C ATOM 628 OG1 THR A 52 -13.211 -4.242 -1.653 1.00 0.00 O ATOM 629 CG2 THR A 52 -12.270 -2.174 -0.992 1.00 0.00 C ATOM 0 H THR A 52 -9.501 -2.311 -2.304 1.00 0.00 H new ATOM 0 HA THR A 52 -10.913 -4.825 -2.772 1.00 0.00 H new ATOM 0 HB THR A 52 -11.495 -4.092 -0.494 1.00 0.00 H new ATOM 0 HG1 THR A 52 -13.058 -4.978 -2.282 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.976 -2.139 -0.162 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.344 -1.677 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 52 -12.699 -1.666 -1.855 1.00 0.00 H new ATOM 637 N ASN A 53 -12.220 -3.697 -4.604 1.00 0.00 N ATOM 638 CA ASN A 53 -12.757 -3.079 -5.812 1.00 0.00 C ATOM 639 C ASN A 53 -11.643 -2.438 -6.634 1.00 0.00 C ATOM 640 O ASN A 53 -11.845 -1.410 -7.279 1.00 0.00 O ATOM 641 CB ASN A 53 -13.810 -2.027 -5.449 1.00 0.00 C ATOM 642 CG ASN A 53 -15.214 -2.599 -5.428 1.00 0.00 C ATOM 643 OD1 ASN A 53 -16.019 -2.333 -6.321 1.00 0.00 O ATOM 644 ND2 ASN A 53 -15.516 -3.390 -4.404 1.00 0.00 N ATOM 0 H ASN A 53 -12.447 -4.686 -4.499 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.226 -3.859 -6.412 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -13.577 -1.606 -4.471 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -13.765 -1.208 -6.167 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -16.446 -3.804 -4.336 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -14.818 -3.584 -3.686 1.00 0.00 H new ATOM 651 N SER A 54 -10.465 -3.052 -6.598 1.00 0.00 N ATOM 652 CA SER A 54 -9.313 -2.544 -7.332 1.00 0.00 C ATOM 653 C SER A 54 -9.053 -3.373 -8.587 1.00 0.00 C ATOM 654 O SER A 54 -9.847 -4.241 -8.948 1.00 0.00 O ATOM 655 CB SER A 54 -8.072 -2.551 -6.434 1.00 0.00 C ATOM 656 OG SER A 54 -7.382 -3.787 -6.520 1.00 0.00 O ATOM 0 H SER A 54 -10.283 -3.904 -6.067 1.00 0.00 H new ATOM 0 HA SER A 54 -9.530 -1.520 -7.638 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.406 -1.739 -6.724 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.367 -2.368 -5.401 1.00 0.00 H new ATOM 0 HG SER A 54 -7.356 -4.210 -5.636 1.00 0.00 H new ATOM 662 N LYS A 55 -7.926 -3.103 -9.236 1.00 0.00 N ATOM 663 CA LYS A 55 -7.535 -3.821 -10.442 1.00 0.00 C ATOM 664 C LYS A 55 -6.078 -4.261 -10.344 1.00 0.00 C ATOM 665 O LYS A 55 -5.431 -4.540 -11.353 1.00 0.00 O ATOM 666 CB LYS A 55 -7.727 -2.936 -11.675 1.00 0.00 C ATOM 667 CG LYS A 55 -9.173 -2.832 -12.131 1.00 0.00 C ATOM 668 CD LYS A 55 -9.279 -2.207 -13.515 1.00 0.00 C ATOM 669 CE LYS A 55 -10.308 -1.088 -13.545 1.00 0.00 C ATOM 670 NZ LYS A 55 -10.034 -0.055 -12.508 1.00 0.00 N ATOM 0 H LYS A 55 -7.263 -2.386 -8.943 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.168 -4.703 -10.539 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -7.351 -1.936 -11.456 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.125 -3.331 -12.493 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.624 -3.824 -12.144 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.739 -2.234 -11.416 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -8.306 -1.816 -13.814 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -9.552 -2.973 -14.241 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.309 -0.622 -14.530 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -11.303 -1.505 -13.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -10.492 0.839 -12.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -10.411 -0.374 -11.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -9.008 0.092 -12.427 1.00 0.00 H new ATOM 684 N ASP A 56 -5.567 -4.306 -9.117 1.00 0.00 N ATOM 685 CA ASP A 56 -4.197 -4.689 -8.864 1.00 0.00 C ATOM 686 C ASP A 56 -4.122 -5.440 -7.530 1.00 0.00 C ATOM 687 O ASP A 56 -4.985 -6.268 -7.241 1.00 0.00 O ATOM 688 CB ASP A 56 -3.309 -3.436 -8.886 1.00 0.00 C ATOM 689 CG ASP A 56 -2.212 -3.527 -9.925 1.00 0.00 C ATOM 690 OD1 ASP A 56 -2.366 -4.307 -10.888 1.00 0.00 O ATOM 691 OD2 ASP A 56 -1.195 -2.815 -9.778 1.00 0.00 O ATOM 0 H ASP A 56 -6.097 -4.077 -8.276 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.831 -5.362 -9.640 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -3.926 -2.560 -9.088 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -2.863 -3.292 -7.902 1.00 0.00 H new ATOM 696 N CYS A 57 -3.097 -5.157 -6.735 1.00 0.00 N ATOM 697 CA CYS A 57 -2.899 -5.797 -5.432 1.00 0.00 C ATOM 698 C CYS A 57 -2.235 -7.159 -5.593 1.00 0.00 C ATOM 699 O CYS A 57 -2.659 -8.148 -4.995 1.00 0.00 O ATOM 700 CB CYS A 57 -4.224 -5.934 -4.662 1.00 0.00 C ATOM 701 SG CYS A 57 -4.511 -4.617 -3.436 1.00 0.00 S ATOM 0 H CYS A 57 -2.376 -4.476 -6.973 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.239 -5.154 -4.850 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.048 -5.937 -5.376 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.239 -6.898 -4.154 1.00 0.00 H new ATOM 706 N PHE A 58 -1.184 -7.195 -6.406 1.00 0.00 N ATOM 707 CA PHE A 58 -0.442 -8.426 -6.657 1.00 0.00 C ATOM 708 C PHE A 58 0.030 -9.064 -5.354 1.00 0.00 C ATOM 709 O PHE A 58 -0.237 -10.237 -5.093 1.00 0.00 O ATOM 710 CB PHE A 58 0.761 -8.140 -7.556 1.00 0.00 C ATOM 711 CG PHE A 58 0.409 -7.597 -8.885 1.00 0.00 C ATOM 712 CD1 PHE A 58 0.264 -6.236 -9.067 1.00 0.00 C ATOM 713 CD2 PHE A 58 0.252 -8.446 -9.959 1.00 0.00 C ATOM 714 CE1 PHE A 58 -0.034 -5.733 -10.305 1.00 0.00 C ATOM 715 CE2 PHE A 58 -0.041 -7.948 -11.200 1.00 0.00 C ATOM 716 CZ PHE A 58 -0.183 -6.591 -11.369 1.00 0.00 C ATOM 0 H PHE A 58 -0.825 -6.381 -6.905 1.00 0.00 H new ATOM 0 HA PHE A 58 -1.113 -9.125 -7.157 1.00 0.00 H new ATOM 0 HB2 PHE A 58 1.419 -7.433 -7.050 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.327 -9.062 -7.691 1.00 0.00 H new ATOM 0 HD1 PHE A 58 0.386 -5.565 -8.229 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.361 -9.512 -9.821 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.151 -4.669 -10.445 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.160 -8.616 -12.040 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.414 -6.195 -12.347 1.00 0.00 H new ATOM 726 N GLU A 59 0.743 -8.287 -4.544 1.00 0.00 N ATOM 727 CA GLU A 59 1.261 -8.778 -3.272 1.00 0.00 C ATOM 728 C GLU A 59 0.345 -8.385 -2.117 1.00 0.00 C ATOM 729 O GLU A 59 0.811 -8.008 -1.042 1.00 0.00 O ATOM 730 CB GLU A 59 2.670 -8.234 -3.031 1.00 0.00 C ATOM 731 CG GLU A 59 2.724 -6.720 -2.907 1.00 0.00 C ATOM 732 CD GLU A 59 3.917 -6.117 -3.623 1.00 0.00 C ATOM 733 OE1 GLU A 59 4.195 -6.534 -4.768 1.00 0.00 O ATOM 734 OE2 GLU A 59 4.572 -5.228 -3.042 1.00 0.00 O ATOM 0 H GLU A 59 0.975 -7.315 -4.746 1.00 0.00 H new ATOM 0 HA GLU A 59 1.300 -9.866 -3.321 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.072 -8.679 -2.121 1.00 0.00 H new ATOM 0 HB3 GLU A 59 3.316 -8.546 -3.851 1.00 0.00 H new ATOM 0 HG2 GLU A 59 1.807 -6.293 -3.314 1.00 0.00 H new ATOM 0 HG3 GLU A 59 2.762 -6.447 -1.852 1.00 0.00 H new ATOM 741 N ALA A 60 -0.960 -8.477 -2.347 1.00 0.00 N ATOM 742 CA ALA A 60 -1.943 -8.132 -1.328 1.00 0.00 C ATOM 743 C ALA A 60 -2.385 -9.363 -0.544 1.00 0.00 C ATOM 744 O ALA A 60 -2.555 -10.443 -1.111 1.00 0.00 O ATOM 745 CB ALA A 60 -3.147 -7.459 -1.964 1.00 0.00 C ATOM 0 H ALA A 60 -1.362 -8.788 -3.231 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.472 -7.439 -0.631 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.873 -7.207 -1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.829 -6.550 -2.473 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.604 -8.137 -2.684 1.00 0.00 H new ATOM 751 N ASN A 61 -2.575 -9.191 0.759 1.00 0.00 N ATOM 752 CA ASN A 61 -3.006 -10.285 1.618 1.00 0.00 C ATOM 753 C ASN A 61 -4.454 -10.662 1.320 1.00 0.00 C ATOM 754 O ASN A 61 -4.796 -11.840 1.239 1.00 0.00 O ATOM 755 CB ASN A 61 -2.856 -9.894 3.091 1.00 0.00 C ATOM 756 CG ASN A 61 -1.813 -10.730 3.808 1.00 0.00 C ATOM 757 OD1 ASN A 61 -0.629 -10.687 3.473 1.00 0.00 O ATOM 758 ND2 ASN A 61 -2.250 -11.495 4.801 1.00 0.00 N ATOM 0 H ASN A 61 -2.437 -8.304 1.243 1.00 0.00 H new ATOM 0 HA ASN A 61 -2.374 -11.150 1.417 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.583 -8.841 3.159 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.817 -10.007 3.594 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.595 -12.079 5.321 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.241 -11.499 5.044 1.00 0.00 H new ATOM 765 N THR A 62 -5.303 -9.650 1.156 1.00 0.00 N ATOM 766 CA THR A 62 -6.713 -9.876 0.864 1.00 0.00 C ATOM 767 C THR A 62 -7.098 -9.251 -0.473 1.00 0.00 C ATOM 768 O THR A 62 -6.545 -8.226 -0.872 1.00 0.00 O ATOM 769 CB THR A 62 -7.587 -9.301 1.980 1.00 0.00 C ATOM 770 OG1 THR A 62 -6.857 -9.208 3.191 1.00 0.00 O ATOM 771 CG2 THR A 62 -8.827 -10.126 2.254 1.00 0.00 C ATOM 0 H THR A 62 -5.038 -8.667 1.221 1.00 0.00 H new ATOM 0 HA THR A 62 -6.877 -10.952 0.803 1.00 0.00 H new ATOM 0 HB THR A 62 -7.895 -8.317 1.628 1.00 0.00 H new ATOM 0 HG1 THR A 62 -7.432 -8.837 3.892 1.00 0.00 H new ATOM 0 HG21 THR A 62 -9.402 -9.663 3.056 1.00 0.00 H new ATOM 0 HG22 THR A 62 -9.437 -10.176 1.352 1.00 0.00 H new ATOM 0 HG23 THR A 62 -8.535 -11.133 2.551 1.00 0.00 H new ATOM 779 N CYS A 63 -8.045 -9.877 -1.163 1.00 0.00 N ATOM 780 CA CYS A 63 -8.501 -9.381 -2.457 1.00 0.00 C ATOM 781 C CYS A 63 -9.989 -9.647 -2.652 1.00 0.00 C ATOM 782 O CYS A 63 -10.407 -10.790 -2.831 1.00 0.00 O ATOM 783 CB CYS A 63 -7.703 -10.036 -3.585 1.00 0.00 C ATOM 784 SG CYS A 63 -5.902 -9.790 -3.461 1.00 0.00 S ATOM 0 H CYS A 63 -8.512 -10.728 -0.849 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.339 -8.303 -2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -7.913 -11.105 -3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -8.049 -9.638 -4.539 1.00 0.00 H new ATOM 789 N THR A 64 -10.785 -8.583 -2.621 1.00 0.00 N ATOM 790 CA THR A 64 -12.227 -8.702 -2.797 1.00 0.00 C ATOM 791 C THR A 64 -12.709 -7.799 -3.928 1.00 0.00 C ATOM 792 O THR A 64 -12.467 -6.592 -3.918 1.00 0.00 O ATOM 793 CB THR A 64 -12.952 -8.345 -1.499 1.00 0.00 C ATOM 794 OG1 THR A 64 -12.162 -7.476 -0.705 1.00 0.00 O ATOM 795 CG2 THR A 64 -13.298 -9.552 -0.655 1.00 0.00 C ATOM 0 H THR A 64 -10.455 -7.629 -2.476 1.00 0.00 H new ATOM 0 HA THR A 64 -12.454 -9.736 -3.057 1.00 0.00 H new ATOM 0 HB THR A 64 -13.879 -7.862 -1.810 1.00 0.00 H new ATOM 0 HG1 THR A 64 -12.644 -7.258 0.120 1.00 0.00 H new ATOM 0 HG21 THR A 64 -13.810 -9.228 0.251 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.949 -10.218 -1.222 1.00 0.00 H new ATOM 0 HG23 THR A 64 -12.384 -10.081 -0.385 1.00 0.00 H new ATOM 803 N ASP A 65 -13.391 -8.391 -4.903 1.00 0.00 N ATOM 804 CA ASP A 65 -13.905 -7.639 -6.042 1.00 0.00 C ATOM 805 C ASP A 65 -12.777 -6.933 -6.787 1.00 0.00 C ATOM 806 O ASP A 65 -12.984 -5.888 -7.402 1.00 0.00 O ATOM 807 CB ASP A 65 -14.942 -6.615 -5.577 1.00 0.00 C ATOM 808 CG ASP A 65 -15.973 -6.313 -6.646 1.00 0.00 C ATOM 809 OD1 ASP A 65 -15.593 -6.236 -7.833 1.00 0.00 O ATOM 810 OD2 ASP A 65 -17.161 -6.154 -6.296 1.00 0.00 O ATOM 0 H ASP A 65 -13.601 -9.389 -4.927 1.00 0.00 H new ATOM 0 HA ASP A 65 -14.379 -8.345 -6.724 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -15.445 -6.990 -4.686 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -14.436 -5.692 -5.293 1.00 0.00 H new ATOM 815 N SER A 66 -11.583 -7.513 -6.729 1.00 0.00 N ATOM 816 CA SER A 66 -10.421 -6.940 -7.398 1.00 0.00 C ATOM 817 C SER A 66 -9.826 -7.934 -8.389 1.00 0.00 C ATOM 818 O SER A 66 -10.330 -9.043 -8.546 1.00 0.00 O ATOM 819 CB SER A 66 -9.365 -6.530 -6.370 1.00 0.00 C ATOM 820 OG SER A 66 -8.177 -6.091 -7.006 1.00 0.00 O ATOM 0 H SER A 66 -11.395 -8.380 -6.225 1.00 0.00 H new ATOM 0 HA SER A 66 -10.744 -6.055 -7.946 1.00 0.00 H new ATOM 0 HB2 SER A 66 -9.758 -5.734 -5.738 1.00 0.00 H new ATOM 0 HB3 SER A 66 -9.141 -7.374 -5.717 1.00 0.00 H new ATOM 0 HG SER A 66 -8.089 -5.121 -6.901 1.00 0.00 H new ATOM 826 N THR A 67 -8.754 -7.529 -9.058 1.00 0.00 N ATOM 827 CA THR A 67 -8.094 -8.389 -10.031 1.00 0.00 C ATOM 828 C THR A 67 -6.576 -8.244 -9.936 1.00 0.00 C ATOM 829 O THR A 67 -6.071 -7.258 -9.398 1.00 0.00 O ATOM 830 CB THR A 67 -8.593 -8.057 -11.443 1.00 0.00 C ATOM 831 OG1 THR A 67 -8.936 -9.236 -12.145 1.00 0.00 O ATOM 832 CG2 THR A 67 -7.592 -7.299 -12.288 1.00 0.00 C ATOM 0 H THR A 67 -8.324 -6.611 -8.945 1.00 0.00 H new ATOM 0 HA THR A 67 -8.342 -9.428 -9.812 1.00 0.00 H new ATOM 0 HB THR A 67 -9.461 -7.416 -11.287 1.00 0.00 H new ATOM 0 HG1 THR A 67 -9.253 -9.002 -13.042 1.00 0.00 H new ATOM 0 HG21 THR A 67 -8.020 -7.103 -13.271 1.00 0.00 H new ATOM 0 HG22 THR A 67 -7.348 -6.354 -11.803 1.00 0.00 H new ATOM 0 HG23 THR A 67 -6.685 -7.894 -12.399 1.00 0.00 H new ATOM 840 N ASN A 68 -5.852 -9.225 -10.467 1.00 0.00 N ATOM 841 CA ASN A 68 -4.392 -9.188 -10.440 1.00 0.00 C ATOM 842 C ASN A 68 -3.872 -9.139 -9.005 1.00 0.00 C ATOM 843 O ASN A 68 -3.484 -8.080 -8.512 1.00 0.00 O ATOM 844 CB ASN A 68 -3.880 -7.972 -11.219 1.00 0.00 C ATOM 845 CG ASN A 68 -3.217 -8.361 -12.525 1.00 0.00 C ATOM 846 OD1 ASN A 68 -2.344 -9.362 -12.470 1.00 0.00 O flip ATOM 847 ND2 ASN A 68 -3.484 -7.770 -13.571 1.00 0.00 N flip ATOM 0 H ASN A 68 -6.248 -10.050 -10.918 1.00 0.00 H new ATOM 0 HA ASN A 68 -4.022 -10.099 -10.910 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.712 -7.298 -11.423 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -3.168 -7.422 -10.603 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -4.161 -7.007 -13.567 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -3.029 -8.043 -14.442 1.00 0.00 H new ATOM 854 N CYS A 69 -3.862 -10.289 -8.339 1.00 0.00 N ATOM 855 CA CYS A 69 -3.382 -10.364 -6.965 1.00 0.00 C ATOM 856 C CYS A 69 -2.282 -11.415 -6.819 1.00 0.00 C ATOM 857 O CYS A 69 -2.000 -11.875 -5.715 1.00 0.00 O ATOM 858 CB CYS A 69 -4.539 -10.684 -6.017 1.00 0.00 C ATOM 859 SG CYS A 69 -5.363 -9.212 -5.329 1.00 0.00 S ATOM 0 H CYS A 69 -4.179 -11.178 -8.727 1.00 0.00 H new ATOM 0 HA CYS A 69 -2.962 -9.393 -6.704 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.276 -11.284 -6.550 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.164 -11.295 -5.196 1.00 0.00 H new ATOM 864 N TYR A 70 -1.661 -11.778 -7.942 1.00 0.00 N ATOM 865 CA TYR A 70 -0.583 -12.767 -7.955 1.00 0.00 C ATOM 866 C TYR A 70 -0.958 -14.026 -7.169 1.00 0.00 C ATOM 867 O TYR A 70 -1.406 -15.017 -7.747 1.00 0.00 O ATOM 868 CB TYR A 70 0.706 -12.152 -7.397 1.00 0.00 C ATOM 869 CG TYR A 70 1.804 -11.994 -8.428 1.00 0.00 C ATOM 870 CD1 TYR A 70 1.508 -11.718 -9.758 1.00 0.00 C ATOM 871 CD2 TYR A 70 3.141 -12.119 -8.067 1.00 0.00 C ATOM 872 CE1 TYR A 70 2.511 -11.572 -10.697 1.00 0.00 C ATOM 873 CE2 TYR A 70 4.149 -11.974 -8.999 1.00 0.00 C ATOM 874 CZ TYR A 70 3.829 -11.701 -10.313 1.00 0.00 C ATOM 875 OH TYR A 70 4.831 -11.556 -11.245 1.00 0.00 O ATOM 0 H TYR A 70 -1.889 -11.398 -8.861 1.00 0.00 H new ATOM 0 HA TYR A 70 -0.418 -13.065 -8.991 1.00 0.00 H new ATOM 0 HB2 TYR A 70 0.477 -11.175 -6.971 1.00 0.00 H new ATOM 0 HB3 TYR A 70 1.072 -12.777 -6.582 1.00 0.00 H new ATOM 0 HD1 TYR A 70 0.477 -11.616 -10.062 1.00 0.00 H new ATOM 0 HD2 TYR A 70 3.395 -12.333 -7.039 1.00 0.00 H new ATOM 0 HE1 TYR A 70 2.264 -11.358 -11.726 1.00 0.00 H new ATOM 0 HE2 TYR A 70 5.182 -12.074 -8.701 1.00 0.00 H new ATOM 0 HH TYR A 70 5.701 -11.676 -10.811 1.00 0.00 H new ATOM 885 N LYS A 71 -0.770 -13.983 -5.853 1.00 0.00 N ATOM 886 CA LYS A 71 -1.087 -15.120 -4.997 1.00 0.00 C ATOM 887 C LYS A 71 -1.428 -14.658 -3.584 1.00 0.00 C ATOM 888 O LYS A 71 -0.662 -14.875 -2.645 1.00 0.00 O ATOM 889 CB LYS A 71 0.090 -16.098 -4.961 1.00 0.00 C ATOM 890 CG LYS A 71 -0.334 -17.556 -4.873 1.00 0.00 C ATOM 891 CD LYS A 71 0.042 -18.169 -3.533 1.00 0.00 C ATOM 892 CE LYS A 71 1.543 -18.121 -3.296 1.00 0.00 C ATOM 893 NZ LYS A 71 1.893 -17.282 -2.116 1.00 0.00 N ATOM 0 H LYS A 71 -0.400 -13.172 -5.357 1.00 0.00 H new ATOM 0 HA LYS A 71 -1.958 -15.627 -5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 71 0.696 -15.958 -5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 71 0.724 -15.860 -4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 71 -1.412 -17.631 -5.019 1.00 0.00 H new ATOM 0 HG3 LYS A 71 0.137 -18.121 -5.677 1.00 0.00 H new ATOM 0 HD2 LYS A 71 -0.470 -17.636 -2.732 1.00 0.00 H new ATOM 0 HD3 LYS A 71 -0.300 -19.203 -3.497 1.00 0.00 H new ATOM 0 HE2 LYS A 71 1.919 -19.133 -3.146 1.00 0.00 H new ATOM 0 HE3 LYS A 71 2.038 -17.725 -4.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 2.895 -17.008 -2.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 1.301 -16.427 -2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 1.728 -17.824 -1.244 1.00 0.00 H new ATOM 907 N ALA A 72 -2.585 -14.019 -3.441 1.00 0.00 N ATOM 908 CA ALA A 72 -3.029 -13.527 -2.143 1.00 0.00 C ATOM 909 C ALA A 72 -3.395 -14.682 -1.217 1.00 0.00 C ATOM 910 O ALA A 72 -3.559 -15.817 -1.661 1.00 0.00 O ATOM 911 CB ALA A 72 -4.214 -12.589 -2.315 1.00 0.00 C ATOM 0 H ALA A 72 -3.231 -13.830 -4.208 1.00 0.00 H new ATOM 0 HA ALA A 72 -2.207 -12.976 -1.687 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -4.537 -12.228 -1.339 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -3.921 -11.743 -2.936 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -5.035 -13.123 -2.794 1.00 0.00 H new ATOM 917 N THR A 73 -3.521 -14.383 0.072 1.00 0.00 N ATOM 918 CA THR A 73 -3.867 -15.398 1.060 1.00 0.00 C ATOM 919 C THR A 73 -5.379 -15.594 1.136 1.00 0.00 C ATOM 920 O THR A 73 -5.856 -16.671 1.492 1.00 0.00 O ATOM 921 CB THR A 73 -3.318 -15.010 2.435 1.00 0.00 C ATOM 922 OG1 THR A 73 -3.549 -16.044 3.376 1.00 0.00 O ATOM 923 CG2 THR A 73 -3.927 -13.741 2.990 1.00 0.00 C ATOM 0 H THR A 73 -3.389 -13.447 0.456 1.00 0.00 H new ATOM 0 HA THR A 73 -3.415 -16.340 0.750 1.00 0.00 H new ATOM 0 HB THR A 73 -2.252 -14.843 2.282 1.00 0.00 H new ATOM 0 HG1 THR A 73 -3.190 -15.779 4.248 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.492 -13.526 3.966 1.00 0.00 H new ATOM 0 HG22 THR A 73 -3.723 -12.913 2.311 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.005 -13.869 3.093 1.00 0.00 H new ATOM 931 N ALA A 74 -6.128 -14.547 0.801 1.00 0.00 N ATOM 932 CA ALA A 74 -7.585 -14.609 0.832 1.00 0.00 C ATOM 933 C ALA A 74 -8.185 -14.137 -0.489 1.00 0.00 C ATOM 934 O ALA A 74 -8.693 -13.020 -0.588 1.00 0.00 O ATOM 935 CB ALA A 74 -8.123 -13.775 1.986 1.00 0.00 C ATOM 0 H ALA A 74 -5.750 -13.647 0.505 1.00 0.00 H new ATOM 0 HA ALA A 74 -7.876 -15.649 0.981 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -9.212 -13.830 1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -7.730 -14.160 2.927 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -7.813 -12.738 1.861 1.00 0.00 H new ATOM 941 N CYS A 75 -8.125 -14.996 -1.501 1.00 0.00 N ATOM 942 CA CYS A 75 -8.664 -14.670 -2.816 1.00 0.00 C ATOM 943 C CYS A 75 -10.013 -15.348 -3.034 1.00 0.00 C ATOM 944 O CYS A 75 -10.082 -16.557 -3.254 1.00 0.00 O ATOM 945 CB CYS A 75 -7.682 -15.093 -3.913 1.00 0.00 C ATOM 946 SG CYS A 75 -8.257 -14.742 -5.607 1.00 0.00 S ATOM 0 H CYS A 75 -7.708 -15.924 -1.435 1.00 0.00 H new ATOM 0 HA CYS A 75 -8.808 -13.591 -2.865 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -6.732 -14.583 -3.751 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -7.490 -16.162 -3.821 1.00 0.00 H new ATOM 951 N THR A 76 -11.085 -14.564 -2.968 1.00 0.00 N ATOM 952 CA THR A 76 -12.431 -15.093 -3.159 1.00 0.00 C ATOM 953 C THR A 76 -12.883 -14.923 -4.606 1.00 0.00 C ATOM 954 O THR A 76 -12.938 -15.888 -5.368 1.00 0.00 O ATOM 955 CB THR A 76 -13.415 -14.398 -2.215 1.00 0.00 C ATOM 956 OG1 THR A 76 -13.030 -14.586 -0.864 1.00 0.00 O ATOM 957 CG2 THR A 76 -14.837 -14.895 -2.358 1.00 0.00 C ATOM 0 H THR A 76 -11.048 -13.561 -2.784 1.00 0.00 H new ATOM 0 HA THR A 76 -12.412 -16.158 -2.929 1.00 0.00 H new ATOM 0 HB THR A 76 -13.386 -13.345 -2.493 1.00 0.00 H new ATOM 0 HG1 THR A 76 -13.670 -14.133 -0.276 1.00 0.00 H new ATOM 0 HG21 THR A 76 -15.481 -14.360 -1.660 1.00 0.00 H new ATOM 0 HG22 THR A 76 -15.183 -14.721 -3.377 1.00 0.00 H new ATOM 0 HG23 THR A 76 -14.873 -15.962 -2.140 1.00 0.00 H new ATOM 965 N ASN A 77 -13.201 -13.688 -4.979 1.00 0.00 N ATOM 966 CA ASN A 77 -13.645 -13.389 -6.336 1.00 0.00 C ATOM 967 C ASN A 77 -12.757 -12.323 -6.969 1.00 0.00 C ATOM 968 O ASN A 77 -13.151 -11.163 -7.090 1.00 0.00 O ATOM 969 CB ASN A 77 -15.100 -12.920 -6.329 1.00 0.00 C ATOM 970 CG ASN A 77 -15.633 -12.672 -7.726 1.00 0.00 C ATOM 971 OD1 ASN A 77 -16.209 -11.621 -8.005 1.00 0.00 O ATOM 972 ND2 ASN A 77 -15.443 -13.642 -8.612 1.00 0.00 N ATOM 0 H ASN A 77 -13.160 -12.878 -4.361 1.00 0.00 H new ATOM 0 HA ASN A 77 -13.571 -14.301 -6.928 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -15.718 -13.669 -5.835 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -15.181 -12.004 -5.744 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -15.780 -13.532 -9.568 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -14.960 -14.497 -8.336 1.00 0.00 H new ATOM 979 N SER A 78 -11.554 -12.723 -7.366 1.00 0.00 N ATOM 980 CA SER A 78 -10.607 -11.801 -7.981 1.00 0.00 C ATOM 981 C SER A 78 -9.652 -12.541 -8.910 1.00 0.00 C ATOM 982 O SER A 78 -9.305 -13.697 -8.665 1.00 0.00 O ATOM 983 CB SER A 78 -9.814 -11.065 -6.899 1.00 0.00 C ATOM 984 OG SER A 78 -8.640 -10.479 -7.436 1.00 0.00 O ATOM 0 H SER A 78 -11.212 -13.679 -7.273 1.00 0.00 H new ATOM 0 HA SER A 78 -11.170 -11.077 -8.571 1.00 0.00 H new ATOM 0 HB2 SER A 78 -10.437 -10.292 -6.450 1.00 0.00 H new ATOM 0 HB3 SER A 78 -9.546 -11.761 -6.104 1.00 0.00 H new ATOM 0 HG SER A 78 -7.872 -11.059 -7.253 1.00 0.00 H new ATOM 990 N SER A 79 -9.221 -11.870 -9.976 1.00 0.00 N ATOM 991 CA SER A 79 -8.299 -12.475 -10.926 1.00 0.00 C ATOM 992 C SER A 79 -6.863 -12.292 -10.464 1.00 0.00 C ATOM 993 O SER A 79 -6.588 -11.500 -9.564 1.00 0.00 O ATOM 994 CB SER A 79 -8.482 -11.871 -12.316 1.00 0.00 C ATOM 995 OG SER A 79 -8.404 -12.868 -13.320 1.00 0.00 O ATOM 0 H SER A 79 -9.495 -10.913 -10.200 1.00 0.00 H new ATOM 0 HA SER A 79 -8.518 -13.541 -10.979 1.00 0.00 H new ATOM 0 HB2 SER A 79 -9.447 -11.368 -12.373 1.00 0.00 H new ATOM 0 HB3 SER A 79 -7.717 -11.114 -12.491 1.00 0.00 H new ATOM 0 HG SER A 79 -8.526 -12.456 -14.201 1.00 0.00 H new ATOM 1001 N GLY A 80 -5.950 -13.034 -11.076 1.00 0.00 N ATOM 1002 CA GLY A 80 -4.554 -12.936 -10.703 1.00 0.00 C ATOM 1003 C GLY A 80 -4.207 -13.826 -9.522 1.00 0.00 C ATOM 1004 O GLY A 80 -3.098 -14.353 -9.438 1.00 0.00 O ATOM 0 H GLY A 80 -6.151 -13.700 -11.822 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -3.933 -13.210 -11.556 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -4.318 -11.901 -10.456 1.00 0.00 H new ATOM 1008 N CYS A 81 -5.159 -13.990 -8.605 1.00 0.00 N ATOM 1009 CA CYS A 81 -4.951 -14.817 -7.422 1.00 0.00 C ATOM 1010 C CYS A 81 -5.753 -16.114 -7.515 1.00 0.00 C ATOM 1011 O CYS A 81 -6.689 -16.219 -8.309 1.00 0.00 O ATOM 1012 CB CYS A 81 -5.352 -14.046 -6.162 1.00 0.00 C ATOM 1013 SG CYS A 81 -7.004 -13.281 -6.252 1.00 0.00 S ATOM 0 H CYS A 81 -6.082 -13.560 -8.660 1.00 0.00 H new ATOM 0 HA CYS A 81 -3.892 -15.070 -7.366 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.324 -14.724 -5.309 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -4.613 -13.267 -5.975 1.00 0.00 H new ATOM 1018 N PRO A 82 -5.397 -17.124 -6.701 1.00 0.00 N ATOM 1019 CA PRO A 82 -6.089 -18.416 -6.696 1.00 0.00 C ATOM 1020 C PRO A 82 -7.601 -18.264 -6.563 1.00 0.00 C ATOM 1021 O PRO A 82 -8.114 -17.990 -5.477 1.00 0.00 O ATOM 1022 CB PRO A 82 -5.513 -19.124 -5.468 1.00 0.00 C ATOM 1023 CG PRO A 82 -4.167 -18.515 -5.277 1.00 0.00 C ATOM 1024 CD PRO A 82 -4.293 -17.084 -5.722 1.00 0.00 C ATOM 0 HA PRO A 82 -5.939 -18.961 -7.628 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -6.144 -18.973 -4.592 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -5.442 -20.200 -5.628 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -3.857 -18.573 -4.234 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -3.414 -19.041 -5.863 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -4.521 -16.422 -4.886 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -3.369 -16.721 -6.173 1.00 0.00 H new