USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 353 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 12 TYR OH : rot -157:sc= 1.03 USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0.898 USER MOD Single : A 9 ASN : amide:sc= 1.13 K(o=1.1,f=-1.9!) USER MOD Single : A 11 LYS NZ :NH3+ -169:sc= 1.49 (180deg=1.33) USER MOD Single : A 17 SER OG : rot -49:sc= 0.741 USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 1 (180deg=1) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.384 USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0868) USER MOD Single : A 23 LYS NZ :NH3+ 165:sc=-0.00795 (180deg=-0.225) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= 1.14 (180deg=0.794) USER MOD Single : A 47 HIS : no HE2:sc= 0.484 K(o=0.48,f=-3.7!) USER MOD Single : A 48 GLN : amide:sc= 1.09 K(o=1.1,f=-0.011) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= 1.3 K(o=1.3,f=-2.4) USER MOD Single : A 60 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0149) USER MOD Single : A 63 LYS NZ :NH3+ 171:sc=-0.00924 (180deg=-0.115) USER MOD Single : A 66 SER OG : rot -50:sc= 0.309 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -0.961 9.051 -9.116 1.00 0.00 N ATOM 84 CA CYS A 6 -2.204 8.650 -8.473 1.00 0.00 C ATOM 85 C CYS A 6 -3.212 9.781 -8.692 1.00 0.00 C ATOM 86 O CYS A 6 -4.179 9.613 -9.431 1.00 0.00 O ATOM 87 CB CYS A 6 -1.958 8.345 -6.994 1.00 0.00 C ATOM 88 SG CYS A 6 -0.682 7.133 -6.609 1.00 0.00 S ATOM 0 HA CYS A 6 -2.605 7.732 -8.903 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.700 9.279 -6.494 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.896 7.999 -6.559 1.00 0.00 H new ATOM 93 N GLY A 7 -2.997 10.946 -8.070 1.00 0.00 N ATOM 94 CA GLY A 7 -3.735 12.175 -8.352 1.00 0.00 C ATOM 95 C GLY A 7 -5.131 12.227 -7.731 1.00 0.00 C ATOM 96 O GLY A 7 -5.513 13.241 -7.145 1.00 0.00 O ATOM 0 H GLY A 7 -2.291 11.059 -7.343 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.156 13.024 -7.988 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.826 12.291 -9.432 1.00 0.00 H new ATOM 100 N GLU A 8 -5.910 11.157 -7.886 1.00 0.00 N ATOM 101 CA GLU A 8 -7.311 11.108 -7.488 1.00 0.00 C ATOM 102 C GLU A 8 -7.410 11.121 -5.962 1.00 0.00 C ATOM 103 O GLU A 8 -7.463 10.066 -5.335 1.00 0.00 O ATOM 104 CB GLU A 8 -7.980 9.864 -8.096 1.00 0.00 C ATOM 105 CG GLU A 8 -7.853 9.800 -9.628 1.00 0.00 C ATOM 106 CD GLU A 8 -8.403 11.050 -10.308 1.00 0.00 C ATOM 107 OE1 GLU A 8 -9.645 11.142 -10.402 1.00 0.00 O ATOM 108 OE2 GLU A 8 -7.572 11.895 -10.708 1.00 0.00 O ATOM 0 H GLU A 8 -5.577 10.286 -8.299 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.839 11.984 -7.864 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.533 8.970 -7.662 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.035 9.857 -7.824 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.805 9.674 -9.898 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.385 8.924 -9.998 1.00 0.00 H new ATOM 115 N ASN A 9 -7.333 12.314 -5.363 1.00 0.00 N ATOM 116 CA ASN A 9 -7.229 12.579 -3.924 1.00 0.00 C ATOM 117 C ASN A 9 -5.828 12.225 -3.423 1.00 0.00 C ATOM 118 O ASN A 9 -5.228 12.974 -2.649 1.00 0.00 O ATOM 119 CB ASN A 9 -8.319 11.890 -3.081 1.00 0.00 C ATOM 120 CG ASN A 9 -9.733 12.392 -3.378 1.00 0.00 C ATOM 121 OD1 ASN A 9 -10.018 12.912 -4.451 1.00 0.00 O ATOM 122 ND2 ASN A 9 -10.643 12.259 -2.418 1.00 0.00 N ATOM 0 H ASN A 9 -7.342 13.177 -5.906 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.400 13.647 -3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.279 10.815 -3.259 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.102 12.046 -2.024 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.595 12.592 -2.568 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.389 11.824 -1.531 1.00 0.00 H new ATOM 129 N GLU A 10 -5.295 11.094 -3.885 1.00 0.00 N ATOM 130 CA GLU A 10 -3.943 10.653 -3.622 1.00 0.00 C ATOM 131 C GLU A 10 -2.923 11.544 -4.344 1.00 0.00 C ATOM 132 O GLU A 10 -2.395 11.174 -5.391 1.00 0.00 O ATOM 133 CB GLU A 10 -3.802 9.187 -4.040 1.00 0.00 C ATOM 134 CG GLU A 10 -4.760 8.269 -3.270 1.00 0.00 C ATOM 135 CD GLU A 10 -4.395 6.795 -3.435 1.00 0.00 C ATOM 136 OE1 GLU A 10 -3.926 6.435 -4.538 1.00 0.00 O ATOM 137 OE2 GLU A 10 -4.588 6.051 -2.449 1.00 0.00 O ATOM 0 H GLU A 10 -5.818 10.444 -4.472 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.738 10.736 -2.555 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.995 9.096 -5.109 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.776 8.860 -3.872 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.742 8.531 -2.212 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.779 8.432 -3.621 1.00 0.00 H new ATOM 144 N LYS A 11 -2.650 12.735 -3.812 1.00 0.00 N ATOM 145 CA LYS A 11 -1.683 13.646 -4.416 1.00 0.00 C ATOM 146 C LYS A 11 -0.245 13.120 -4.288 1.00 0.00 C ATOM 147 O LYS A 11 0.092 12.413 -3.339 1.00 0.00 O ATOM 148 CB LYS A 11 -1.831 15.051 -3.808 1.00 0.00 C ATOM 149 CG LYS A 11 -2.729 15.964 -4.652 1.00 0.00 C ATOM 150 CD LYS A 11 -4.142 15.402 -4.853 1.00 0.00 C ATOM 151 CE LYS A 11 -4.955 16.328 -5.764 1.00 0.00 C ATOM 152 NZ LYS A 11 -6.300 15.782 -6.008 1.00 0.00 N ATOM 0 H LYS A 11 -3.087 13.091 -2.962 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.895 13.709 -5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.245 14.967 -2.803 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.846 15.506 -3.709 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.798 16.940 -4.172 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.265 16.120 -5.626 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.086 14.406 -5.292 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.641 15.298 -3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.037 17.314 -5.306 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.434 16.459 -6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.762 16.322 -6.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.224 14.784 -6.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.867 15.853 -5.139 1.00 0.00 H new ATOM 166 N TYR A 12 0.598 13.479 -5.265 1.00 0.00 N ATOM 167 CA TYR A 12 2.020 13.158 -5.281 1.00 0.00 C ATOM 168 C TYR A 12 2.728 13.763 -4.065 1.00 0.00 C ATOM 169 O TYR A 12 2.362 14.849 -3.615 1.00 0.00 O ATOM 170 CB TYR A 12 2.671 13.705 -6.567 1.00 0.00 C ATOM 171 CG TYR A 12 4.195 13.671 -6.553 1.00 0.00 C ATOM 172 CD1 TYR A 12 4.863 12.454 -6.783 1.00 0.00 C ATOM 173 CD2 TYR A 12 4.916 14.764 -6.031 1.00 0.00 C ATOM 174 CE1 TYR A 12 6.219 12.314 -6.440 1.00 0.00 C ATOM 175 CE2 TYR A 12 6.259 14.607 -5.640 1.00 0.00 C ATOM 176 CZ TYR A 12 6.901 13.370 -5.813 1.00 0.00 C ATOM 177 OH TYR A 12 8.153 13.162 -5.313 1.00 0.00 O ATOM 0 H TYR A 12 0.298 14.012 -6.081 1.00 0.00 H new ATOM 0 HA TYR A 12 2.122 12.073 -5.248 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.313 13.126 -7.418 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.342 14.733 -6.720 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.332 11.624 -7.225 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.436 15.726 -5.931 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.738 11.392 -6.659 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.796 15.438 -5.207 1.00 0.00 H new ATOM 0 HH TYR A 12 8.343 13.828 -4.620 1.00 0.00 H new ATOM 187 N ASP A 13 3.774 13.092 -3.574 1.00 0.00 N ATOM 188 CA ASP A 13 4.686 13.646 -2.588 1.00 0.00 C ATOM 189 C ASP A 13 5.987 12.853 -2.591 1.00 0.00 C ATOM 190 O ASP A 13 6.014 11.649 -2.859 1.00 0.00 O ATOM 191 CB ASP A 13 4.072 13.668 -1.186 1.00 0.00 C ATOM 192 CG ASP A 13 5.020 14.229 -0.130 1.00 0.00 C ATOM 193 OD1 ASP A 13 5.700 15.230 -0.445 1.00 0.00 O ATOM 194 OD2 ASP A 13 5.059 13.637 0.969 1.00 0.00 O ATOM 0 H ASP A 13 4.008 12.140 -3.857 1.00 0.00 H new ATOM 0 HA ASP A 13 4.890 14.681 -2.862 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.161 14.266 -1.203 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.783 12.655 -0.906 1.00 0.00 H new ATOM 199 N SER A 14 7.069 13.534 -2.229 1.00 0.00 N ATOM 200 CA SER A 14 8.366 12.934 -1.999 1.00 0.00 C ATOM 201 C SER A 14 8.385 12.186 -0.663 1.00 0.00 C ATOM 202 O SER A 14 9.278 12.430 0.145 1.00 0.00 O ATOM 203 CB SER A 14 9.425 14.036 -2.085 1.00 0.00 C ATOM 204 OG SER A 14 9.267 14.730 -3.315 1.00 0.00 O ATOM 0 H SER A 14 7.062 14.544 -2.085 1.00 0.00 H new ATOM 0 HA SER A 14 8.588 12.186 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.321 14.725 -1.247 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.424 13.605 -2.021 1.00 0.00 H new ATOM 0 HG SER A 14 9.940 15.439 -3.379 1.00 0.00 H new ATOM 210 N CYS A 15 7.414 11.290 -0.425 1.00 0.00 N ATOM 211 CA CYS A 15 7.383 10.488 0.795 1.00 0.00 C ATOM 212 C CYS A 15 6.480 9.247 0.706 1.00 0.00 C ATOM 213 O CYS A 15 5.531 9.094 1.472 1.00 0.00 O ATOM 214 CB CYS A 15 7.094 11.327 2.049 1.00 0.00 C ATOM 215 SG CYS A 15 7.953 10.745 3.543 1.00 0.00 S ATOM 0 H CYS A 15 6.642 11.107 -1.066 1.00 0.00 H new ATOM 0 HA CYS A 15 8.397 10.101 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.382 12.361 1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.020 11.325 2.236 1.00 0.00 H new ATOM 220 N GLY A 16 6.802 8.331 -0.208 1.00 0.00 N ATOM 221 CA GLY A 16 6.199 7.005 -0.254 1.00 0.00 C ATOM 222 C GLY A 16 4.696 6.928 -0.540 1.00 0.00 C ATOM 223 O GLY A 16 4.027 7.912 -0.842 1.00 0.00 O ATOM 0 H GLY A 16 7.493 8.492 -0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.718 6.424 -1.017 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.386 6.516 0.702 1.00 0.00 H new ATOM 227 N SER A 17 4.203 5.686 -0.501 1.00 0.00 N ATOM 228 CA SER A 17 2.868 5.247 -0.869 1.00 0.00 C ATOM 229 C SER A 17 1.932 5.323 0.334 1.00 0.00 C ATOM 230 O SER A 17 1.761 4.324 1.031 1.00 0.00 O ATOM 231 CB SER A 17 2.986 3.795 -1.347 1.00 0.00 C ATOM 232 OG SER A 17 3.855 3.728 -2.459 1.00 0.00 O ATOM 0 H SER A 17 4.779 4.906 -0.185 1.00 0.00 H new ATOM 0 HA SER A 17 2.458 5.885 -1.652 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.363 3.166 -0.540 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.003 3.410 -1.618 1.00 0.00 H new ATOM 0 HG SER A 17 3.601 4.411 -3.114 1.00 0.00 H new ATOM 238 N LYS A 18 1.331 6.489 0.584 1.00 0.00 N ATOM 239 CA LYS A 18 0.531 6.807 1.772 1.00 0.00 C ATOM 240 C LYS A 18 1.408 6.865 3.028 1.00 0.00 C ATOM 241 O LYS A 18 1.443 7.884 3.718 1.00 0.00 O ATOM 242 CB LYS A 18 -0.669 5.861 2.009 1.00 0.00 C ATOM 243 CG LYS A 18 -1.400 5.286 0.787 1.00 0.00 C ATOM 244 CD LYS A 18 -1.801 6.300 -0.289 1.00 0.00 C ATOM 245 CE LYS A 18 -2.889 7.263 0.182 1.00 0.00 C ATOM 246 NZ LYS A 18 -4.182 6.587 0.400 1.00 0.00 N ATOM 0 H LYS A 18 1.391 7.274 -0.065 1.00 0.00 H new ATOM 0 HA LYS A 18 0.107 7.790 1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.317 5.022 2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.401 6.399 2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.762 4.531 0.328 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.300 4.776 1.132 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.922 6.871 -0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.152 5.766 -1.172 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.571 7.741 1.109 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.016 8.054 -0.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.883 7.278 0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.509 6.167 -0.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.067 5.838 1.113 1.00 0.00 H new ATOM 260 N GLU A 19 2.051 5.734 3.340 1.00 0.00 N ATOM 261 CA GLU A 19 2.885 5.464 4.500 1.00 0.00 C ATOM 262 C GLU A 19 2.319 6.092 5.767 1.00 0.00 C ATOM 263 O GLU A 19 3.055 6.705 6.535 1.00 0.00 O ATOM 264 CB GLU A 19 4.334 5.897 4.254 1.00 0.00 C ATOM 265 CG GLU A 19 4.896 5.634 2.852 1.00 0.00 C ATOM 266 CD GLU A 19 4.941 4.169 2.420 1.00 0.00 C ATOM 267 OE1 GLU A 19 4.538 3.297 3.218 1.00 0.00 O ATOM 268 OE2 GLU A 19 5.384 3.947 1.270 1.00 0.00 O ATOM 0 H GLU A 19 1.991 4.919 2.730 1.00 0.00 H new ATOM 0 HA GLU A 19 2.884 4.385 4.655 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.411 6.965 4.458 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.970 5.388 4.978 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.296 6.188 2.130 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.907 6.039 2.804 1.00 0.00 H new ATOM 275 N CYS A 20 0.998 5.963 5.945 1.00 0.00 N ATOM 276 CA CYS A 20 0.256 6.521 7.068 1.00 0.00 C ATOM 277 C CYS A 20 0.765 7.920 7.449 1.00 0.00 C ATOM 278 O CYS A 20 0.869 8.264 8.624 1.00 0.00 O ATOM 279 CB CYS A 20 0.184 5.497 8.218 1.00 0.00 C ATOM 280 SG CYS A 20 1.704 4.602 8.642 1.00 0.00 S ATOM 0 H CYS A 20 0.405 5.452 5.290 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.779 6.699 6.777 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.159 6.019 9.111 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.580 4.761 7.966 1.00 0.00 H new ATOM 0 HG CYS A 20 1.467 3.787 9.627 1.00 0.00 H new ATOM 285 N ASP A 21 1.054 8.749 6.435 1.00 0.00 N ATOM 286 CA ASP A 21 1.473 10.128 6.626 1.00 0.00 C ATOM 287 C ASP A 21 0.259 10.928 7.090 1.00 0.00 C ATOM 288 O ASP A 21 0.136 11.273 8.263 1.00 0.00 O ATOM 289 CB ASP A 21 2.082 10.676 5.328 1.00 0.00 C ATOM 290 CG ASP A 21 2.414 12.159 5.454 1.00 0.00 C ATOM 291 OD1 ASP A 21 3.261 12.482 6.314 1.00 0.00 O ATOM 292 OD2 ASP A 21 1.802 12.945 4.699 1.00 0.00 O ATOM 0 H ASP A 21 1.000 8.470 5.455 1.00 0.00 H new ATOM 0 HA ASP A 21 2.250 10.204 7.387 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.986 10.118 5.084 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.384 10.526 4.505 1.00 0.00 H new ATOM 297 N LYS A 22 -0.689 11.162 6.182 1.00 0.00 N ATOM 298 CA LYS A 22 -1.957 11.788 6.526 1.00 0.00 C ATOM 299 C LYS A 22 -2.905 10.724 7.083 1.00 0.00 C ATOM 300 O LYS A 22 -3.978 10.479 6.533 1.00 0.00 O ATOM 301 CB LYS A 22 -2.523 12.532 5.309 1.00 0.00 C ATOM 302 CG LYS A 22 -1.493 13.528 4.765 1.00 0.00 C ATOM 303 CD LYS A 22 -2.151 14.529 3.810 1.00 0.00 C ATOM 304 CE LYS A 22 -1.101 15.421 3.138 1.00 0.00 C ATOM 305 NZ LYS A 22 -0.334 16.214 4.115 1.00 0.00 N ATOM 0 H LYS A 22 -0.597 10.923 5.195 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.820 12.538 7.305 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.793 11.818 4.531 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.435 13.059 5.589 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.026 14.062 5.592 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.701 12.990 4.245 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.718 13.992 3.049 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.861 15.148 4.359 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.417 14.800 2.560 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.594 16.093 2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.292 16.875 3.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.990 16.750 4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.238 15.578 4.706 1.00 0.00 H new ATOM 319 N LYS A 23 -2.500 10.076 8.178 1.00 0.00 N ATOM 320 CA LYS A 23 -3.355 9.126 8.872 1.00 0.00 C ATOM 321 C LYS A 23 -4.492 9.873 9.568 1.00 0.00 C ATOM 322 O LYS A 23 -4.268 10.923 10.171 1.00 0.00 O ATOM 323 CB LYS A 23 -2.552 8.222 9.819 1.00 0.00 C ATOM 324 CG LYS A 23 -2.065 8.835 11.142 1.00 0.00 C ATOM 325 CD LYS A 23 -1.078 9.995 10.967 1.00 0.00 C ATOM 326 CE LYS A 23 -0.355 10.279 12.285 1.00 0.00 C ATOM 327 NZ LYS A 23 0.441 11.515 12.210 1.00 0.00 N ATOM 0 H LYS A 23 -1.579 10.197 8.600 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.803 8.449 8.145 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.166 7.354 10.057 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.680 7.857 9.276 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.928 9.188 11.706 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.591 8.056 11.739 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.352 9.750 10.191 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.610 10.887 10.636 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.085 10.364 13.090 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.296 9.440 12.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.708 11.815 13.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.300 11.341 11.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.122 12.263 11.757 1.00 0.00 H new ATOM 341 N CYS A 24 -5.719 9.355 9.475 1.00 0.00 N ATOM 342 CA CYS A 24 -6.838 9.932 10.202 1.00 0.00 C ATOM 343 C CYS A 24 -6.636 9.743 11.708 1.00 0.00 C ATOM 344 O CYS A 24 -6.260 8.663 12.156 1.00 0.00 O ATOM 345 CB CYS A 24 -8.149 9.305 9.734 1.00 0.00 C ATOM 346 SG CYS A 24 -9.558 9.743 10.776 1.00 0.00 S ATOM 0 H CYS A 24 -5.956 8.542 8.906 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.887 11.002 9.999 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.350 9.621 8.710 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.040 8.221 9.718 1.00 0.00 H new ATOM 351 N LYS A 25 -6.836 10.814 12.479 1.00 0.00 N ATOM 352 CA LYS A 25 -6.680 10.818 13.924 1.00 0.00 C ATOM 353 C LYS A 25 -7.957 10.274 14.573 1.00 0.00 C ATOM 354 O LYS A 25 -9.045 10.483 14.038 1.00 0.00 O ATOM 355 CB LYS A 25 -6.396 12.253 14.390 1.00 0.00 C ATOM 356 CG LYS A 25 -5.311 12.980 13.584 1.00 0.00 C ATOM 357 CD LYS A 25 -3.999 12.194 13.517 1.00 0.00 C ATOM 358 CE LYS A 25 -2.922 13.034 12.821 1.00 0.00 C ATOM 359 NZ LYS A 25 -3.247 13.276 11.404 1.00 0.00 N ATOM 0 H LYS A 25 -7.117 11.719 12.102 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.846 10.181 14.219 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.320 12.829 14.335 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.098 12.229 15.438 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.675 13.159 12.572 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.123 13.955 14.033 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.672 11.929 14.522 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.151 11.261 12.975 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.815 13.988 13.337 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.961 12.524 12.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.392 13.585 10.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.604 12.398 10.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.975 14.015 11.336 1.00 0.00 H new ATOM 615 N VAL A 43 7.980 4.683 6.900 1.00 0.00 N ATOM 616 CA VAL A 43 8.856 3.704 6.263 1.00 0.00 C ATOM 617 C VAL A 43 10.171 4.377 5.841 1.00 0.00 C ATOM 618 O VAL A 43 10.197 5.535 5.431 1.00 0.00 O ATOM 619 CB VAL A 43 8.170 2.964 5.088 1.00 0.00 C ATOM 620 CG1 VAL A 43 8.985 1.740 4.652 1.00 0.00 C ATOM 621 CG2 VAL A 43 6.759 2.473 5.445 1.00 0.00 C ATOM 0 HA VAL A 43 9.085 2.930 6.995 1.00 0.00 H new ATOM 0 HB VAL A 43 8.106 3.694 4.281 1.00 0.00 H new ATOM 0 HG11 VAL A 43 8.478 1.241 3.826 1.00 0.00 H new ATOM 0 HG12 VAL A 43 9.976 2.059 4.330 1.00 0.00 H new ATOM 0 HG13 VAL A 43 9.080 1.049 5.490 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.324 1.962 4.587 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.816 1.784 6.288 1.00 0.00 H new ATOM 0 HG23 VAL A 43 6.135 3.325 5.715 1.00 0.00 H new ATOM 631 N ARG A 44 11.291 3.655 5.950 1.00 0.00 N ATOM 632 CA ARG A 44 12.594 4.192 5.573 1.00 0.00 C ATOM 633 C ARG A 44 12.608 4.629 4.102 1.00 0.00 C ATOM 634 O ARG A 44 13.029 5.738 3.782 1.00 0.00 O ATOM 635 CB ARG A 44 13.713 3.201 5.933 1.00 0.00 C ATOM 636 CG ARG A 44 13.599 1.832 5.250 1.00 0.00 C ATOM 637 CD ARG A 44 14.681 0.879 5.767 1.00 0.00 C ATOM 638 NE ARG A 44 14.591 -0.423 5.095 1.00 0.00 N ATOM 639 CZ ARG A 44 15.405 -1.461 5.336 1.00 0.00 C ATOM 640 NH1 ARG A 44 16.381 -1.358 6.243 1.00 0.00 N ATOM 641 NH2 ARG A 44 15.233 -2.602 4.661 1.00 0.00 N ATOM 0 H ARG A 44 11.317 2.696 6.297 1.00 0.00 H new ATOM 0 HA ARG A 44 12.788 5.095 6.151 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.673 3.645 5.669 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.717 3.054 7.013 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.613 1.407 5.438 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.696 1.949 4.171 1.00 0.00 H new ATOM 0 HD2 ARG A 44 15.666 1.314 5.598 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.572 0.746 6.843 1.00 0.00 H new ATOM 0 HE ARG A 44 13.858 -0.547 4.396 1.00 0.00 H new ATOM 0 HH11 ARG A 44 16.510 -0.486 6.757 1.00 0.00 H new ATOM 0 HH12 ARG A 44 16.997 -2.151 6.422 1.00 0.00 H new ATOM 0 HH21 ARG A 44 14.487 -2.678 3.969 1.00 0.00 H new ATOM 0 HH22 ARG A 44 15.847 -3.397 4.838 1.00 0.00 H new ATOM 655 N VAL A 45 12.111 3.777 3.198 1.00 0.00 N ATOM 656 CA VAL A 45 12.009 4.090 1.776 1.00 0.00 C ATOM 657 C VAL A 45 10.806 5.002 1.506 1.00 0.00 C ATOM 658 O VAL A 45 9.929 4.669 0.708 1.00 0.00 O ATOM 659 CB VAL A 45 11.993 2.802 0.925 1.00 0.00 C ATOM 660 CG1 VAL A 45 13.381 2.151 0.891 1.00 0.00 C ATOM 661 CG2 VAL A 45 10.961 1.766 1.394 1.00 0.00 C ATOM 0 H VAL A 45 11.768 2.847 3.438 1.00 0.00 H new ATOM 0 HA VAL A 45 12.897 4.646 1.474 1.00 0.00 H new ATOM 0 HB VAL A 45 11.701 3.120 -0.076 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.343 1.246 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 45 14.099 2.848 0.458 1.00 0.00 H new ATOM 0 HG13 VAL A 45 13.688 1.897 1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.008 0.888 0.749 1.00 0.00 H new ATOM 0 HG22 VAL A 45 11.180 1.474 2.421 1.00 0.00 H new ATOM 0 HG23 VAL A 45 9.962 2.200 1.345 1.00 0.00 H new ATOM 671 N CYS A 46 10.776 6.184 2.129 1.00 0.00 N ATOM 672 CA CYS A 46 9.747 7.188 1.869 1.00 0.00 C ATOM 673 C CYS A 46 10.053 7.853 0.520 1.00 0.00 C ATOM 674 O CYS A 46 10.453 9.010 0.445 1.00 0.00 O ATOM 675 CB CYS A 46 9.647 8.188 3.034 1.00 0.00 C ATOM 676 SG CYS A 46 7.949 8.660 3.457 1.00 0.00 S ATOM 0 H CYS A 46 11.464 6.469 2.826 1.00 0.00 H new ATOM 0 HA CYS A 46 8.763 6.723 1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.122 7.754 3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.210 9.086 2.778 1.00 0.00 H new ATOM 681 N HIS A 47 9.928 7.092 -0.567 1.00 0.00 N ATOM 682 CA HIS A 47 10.383 7.499 -1.890 1.00 0.00 C ATOM 683 C HIS A 47 9.278 8.199 -2.683 1.00 0.00 C ATOM 684 O HIS A 47 8.108 7.862 -2.534 1.00 0.00 O ATOM 685 CB HIS A 47 10.921 6.269 -2.639 1.00 0.00 C ATOM 686 CG HIS A 47 9.957 5.109 -2.758 1.00 0.00 C ATOM 687 ND1 HIS A 47 8.588 5.189 -2.888 1.00 0.00 N ATOM 688 CD2 HIS A 47 10.292 3.782 -2.791 1.00 0.00 C ATOM 689 CE1 HIS A 47 8.113 3.938 -2.999 1.00 0.00 C ATOM 690 NE2 HIS A 47 9.114 3.045 -2.948 1.00 0.00 N ATOM 0 H HIS A 47 9.502 6.165 -0.550 1.00 0.00 H new ATOM 0 HA HIS A 47 11.185 8.228 -1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 47 11.218 6.577 -3.642 1.00 0.00 H new ATOM 0 HB3 HIS A 47 11.821 5.921 -2.132 1.00 0.00 H new ATOM 0 HD1 HIS A 47 8.034 6.045 -2.898 1.00 0.00 H new ATOM 0 HD2 HIS A 47 11.290 3.376 -2.710 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.069 3.685 -3.114 1.00 0.00 H new ATOM 698 N GLN A 48 9.657 9.154 -3.531 1.00 0.00 N ATOM 699 CA GLN A 48 8.830 9.813 -4.545 1.00 0.00 C ATOM 700 C GLN A 48 7.659 8.954 -5.034 1.00 0.00 C ATOM 701 O GLN A 48 7.860 8.011 -5.801 1.00 0.00 O ATOM 702 CB GLN A 48 9.733 10.264 -5.705 1.00 0.00 C ATOM 703 CG GLN A 48 10.645 9.151 -6.258 1.00 0.00 C ATOM 704 CD GLN A 48 10.438 8.947 -7.754 1.00 0.00 C ATOM 705 OE1 GLN A 48 11.244 9.382 -8.569 1.00 0.00 O ATOM 706 NE2 GLN A 48 9.346 8.289 -8.121 1.00 0.00 N ATOM 0 H GLN A 48 10.612 9.512 -3.529 1.00 0.00 H new ATOM 0 HA GLN A 48 8.361 10.682 -4.083 1.00 0.00 H new ATOM 0 HB2 GLN A 48 9.107 10.642 -6.513 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.354 11.094 -5.367 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.687 9.405 -6.066 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.442 8.218 -5.732 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.698 7.942 -7.414 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.154 8.130 -9.110 1.00 0.00 H new ATOM 715 N ASP A 49 6.438 9.263 -4.583 1.00 0.00 N ATOM 716 CA ASP A 49 5.258 8.449 -4.845 1.00 0.00 C ATOM 717 C ASP A 49 4.024 9.286 -4.483 1.00 0.00 C ATOM 718 O ASP A 49 4.070 10.499 -4.684 1.00 0.00 O ATOM 719 CB ASP A 49 5.387 7.133 -4.067 1.00 0.00 C ATOM 720 CG ASP A 49 4.488 6.036 -4.607 1.00 0.00 C ATOM 721 OD1 ASP A 49 4.950 5.333 -5.531 1.00 0.00 O ATOM 722 OD2 ASP A 49 3.371 5.901 -4.063 1.00 0.00 O ATOM 0 H ASP A 49 6.245 10.093 -4.022 1.00 0.00 H new ATOM 0 HA ASP A 49 5.156 8.169 -5.894 1.00 0.00 H new ATOM 0 HB2 ASP A 49 6.423 6.796 -4.102 1.00 0.00 H new ATOM 0 HB3 ASP A 49 5.145 7.311 -3.019 1.00 0.00 H new ATOM 727 N CYS A 50 2.938 8.703 -3.958 1.00 0.00 N ATOM 728 CA CYS A 50 1.703 9.437 -3.686 1.00 0.00 C ATOM 729 C CYS A 50 1.194 9.226 -2.259 1.00 0.00 C ATOM 730 O CYS A 50 1.143 8.105 -1.750 1.00 0.00 O ATOM 731 CB CYS A 50 0.650 9.127 -4.756 1.00 0.00 C ATOM 732 SG CYS A 50 -0.217 7.548 -4.618 1.00 0.00 S ATOM 0 H CYS A 50 2.894 7.714 -3.712 1.00 0.00 H new ATOM 0 HA CYS A 50 1.924 10.502 -3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.093 9.924 -4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.136 9.163 -5.731 1.00 0.00 H new ATOM 737 N VAL A 51 0.835 10.343 -1.619 1.00 0.00 N ATOM 738 CA VAL A 51 0.235 10.429 -0.295 1.00 0.00 C ATOM 739 C VAL A 51 -1.231 10.803 -0.498 1.00 0.00 C ATOM 740 O VAL A 51 -1.885 10.154 -1.309 1.00 0.00 O ATOM 741 CB VAL A 51 1.039 11.391 0.604 1.00 0.00 C ATOM 742 CG1 VAL A 51 2.423 10.786 0.880 1.00 0.00 C ATOM 743 CG2 VAL A 51 1.193 12.798 0.001 1.00 0.00 C ATOM 0 H VAL A 51 0.965 11.262 -2.041 1.00 0.00 H new ATOM 0 HA VAL A 51 0.267 9.481 0.243 1.00 0.00 H new ATOM 0 HB VAL A 51 0.479 11.511 1.531 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.996 11.462 1.515 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.307 9.826 1.384 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.951 10.640 -0.062 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.768 13.425 0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.713 12.729 -0.955 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.208 13.238 -0.153 1.00 0.00 H new ATOM 753 N CYS A 52 -1.757 11.827 0.189 1.00 0.00 N ATOM 754 CA CYS A 52 -3.090 12.359 -0.051 1.00 0.00 C ATOM 755 C CYS A 52 -3.094 13.877 0.002 1.00 0.00 C ATOM 756 O CYS A 52 -2.123 14.485 0.447 1.00 0.00 O ATOM 757 CB CYS A 52 -4.117 11.726 0.886 1.00 0.00 C ATOM 758 SG CYS A 52 -4.577 10.081 0.311 1.00 0.00 S ATOM 0 H CYS A 52 -1.256 12.310 0.935 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.390 12.086 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.706 11.663 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.003 12.358 0.942 1.00 0.00 H new ATOM 763 N GLU A 53 -4.169 14.466 -0.527 1.00 0.00 N ATOM 764 CA GLU A 53 -4.311 15.901 -0.714 1.00 0.00 C ATOM 765 C GLU A 53 -4.028 16.684 0.572 1.00 0.00 C ATOM 766 O GLU A 53 -4.241 16.185 1.677 1.00 0.00 O ATOM 767 CB GLU A 53 -5.713 16.201 -1.263 1.00 0.00 C ATOM 768 CG GLU A 53 -5.755 17.499 -2.074 1.00 0.00 C ATOM 769 CD GLU A 53 -7.115 17.679 -2.742 1.00 0.00 C ATOM 770 OE1 GLU A 53 -7.476 16.786 -3.542 1.00 0.00 O ATOM 771 OE2 GLU A 53 -7.768 18.703 -2.445 1.00 0.00 O ATOM 0 H GLU A 53 -4.983 13.939 -0.844 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.565 16.233 -1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.040 15.372 -1.891 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.418 16.270 -0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.551 18.347 -1.421 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.972 17.485 -2.832 1.00 0.00 H new ATOM 778 N GLU A 54 -3.563 17.923 0.411 1.00 0.00 N ATOM 779 CA GLU A 54 -3.146 18.822 1.474 1.00 0.00 C ATOM 780 C GLU A 54 -4.328 19.212 2.371 1.00 0.00 C ATOM 781 O GLU A 54 -4.843 20.323 2.282 1.00 0.00 O ATOM 782 CB GLU A 54 -2.463 20.059 0.864 1.00 0.00 C ATOM 783 CG GLU A 54 -1.291 19.712 -0.074 1.00 0.00 C ATOM 784 CD GLU A 54 -1.694 19.689 -1.550 1.00 0.00 C ATOM 785 OE1 GLU A 54 -2.418 18.743 -1.933 1.00 0.00 O ATOM 786 OE2 GLU A 54 -1.281 20.624 -2.268 1.00 0.00 O ATOM 0 H GLU A 54 -3.464 18.343 -0.513 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.427 18.307 2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.203 20.637 0.310 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.098 20.697 1.669 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.492 20.440 0.068 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.888 18.738 0.202 1.00 0.00 H new ATOM 793 N GLY A 55 -4.741 18.290 3.243 1.00 0.00 N ATOM 794 CA GLY A 55 -5.861 18.454 4.160 1.00 0.00 C ATOM 795 C GLY A 55 -6.824 17.264 4.127 1.00 0.00 C ATOM 796 O GLY A 55 -7.793 17.249 4.888 1.00 0.00 O ATOM 0 H GLY A 55 -4.287 17.380 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.481 18.582 5.174 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.404 19.364 3.906 1.00 0.00 H new ATOM 800 N PHE A 56 -6.585 16.276 3.254 1.00 0.00 N ATOM 801 CA PHE A 56 -7.349 15.041 3.209 1.00 0.00 C ATOM 802 C PHE A 56 -6.552 13.991 3.973 1.00 0.00 C ATOM 803 O PHE A 56 -5.329 13.954 3.854 1.00 0.00 O ATOM 804 CB PHE A 56 -7.576 14.578 1.765 1.00 0.00 C ATOM 805 CG PHE A 56 -8.546 15.363 0.891 1.00 0.00 C ATOM 806 CD1 PHE A 56 -8.848 16.722 1.121 1.00 0.00 C ATOM 807 CD2 PHE A 56 -9.028 14.746 -0.280 1.00 0.00 C ATOM 808 CE1 PHE A 56 -9.611 17.449 0.191 1.00 0.00 C ATOM 809 CE2 PHE A 56 -9.806 15.467 -1.200 1.00 0.00 C ATOM 810 CZ PHE A 56 -10.096 16.821 -0.967 1.00 0.00 C ATOM 0 H PHE A 56 -5.844 16.321 2.554 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.331 15.195 3.655 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.608 14.573 1.263 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.923 13.545 1.799 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -8.491 17.207 2.017 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -8.797 13.709 -0.472 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -9.825 18.493 0.368 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.182 14.980 -2.088 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.690 17.378 -1.677 1.00 0.00 H new ATOM 820 N TYR A 57 -7.233 13.153 4.754 1.00 0.00 N ATOM 821 CA TYR A 57 -6.599 12.165 5.615 1.00 0.00 C ATOM 822 C TYR A 57 -7.213 10.807 5.321 1.00 0.00 C ATOM 823 O TYR A 57 -8.422 10.726 5.110 1.00 0.00 O ATOM 824 CB TYR A 57 -6.780 12.559 7.085 1.00 0.00 C ATOM 825 CG TYR A 57 -6.050 13.835 7.461 1.00 0.00 C ATOM 826 CD1 TYR A 57 -6.592 15.087 7.115 1.00 0.00 C ATOM 827 CD2 TYR A 57 -4.776 13.770 8.056 1.00 0.00 C ATOM 828 CE1 TYR A 57 -5.861 16.264 7.344 1.00 0.00 C ATOM 829 CE2 TYR A 57 -4.040 14.947 8.276 1.00 0.00 C ATOM 830 CZ TYR A 57 -4.579 16.192 7.913 1.00 0.00 C ATOM 831 OH TYR A 57 -3.853 17.326 8.122 1.00 0.00 O ATOM 0 H TYR A 57 -8.252 13.144 4.805 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.528 12.118 5.420 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.843 12.683 7.292 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.425 11.746 7.718 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.575 15.143 6.671 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.363 12.814 8.344 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.284 17.223 7.083 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.059 14.894 8.725 1.00 0.00 H new ATOM 0 HH TYR A 57 -2.990 17.093 8.524 1.00 0.00 H new ATOM 841 N ARG A 58 -6.393 9.751 5.274 1.00 0.00 N ATOM 842 CA ARG A 58 -6.883 8.420 4.955 1.00 0.00 C ATOM 843 C ARG A 58 -7.767 7.906 6.094 1.00 0.00 C ATOM 844 O ARG A 58 -7.286 7.270 7.033 1.00 0.00 O ATOM 845 CB ARG A 58 -5.758 7.445 4.553 1.00 0.00 C ATOM 846 CG ARG A 58 -4.614 7.228 5.553 1.00 0.00 C ATOM 847 CD ARG A 58 -3.842 5.912 5.347 1.00 0.00 C ATOM 848 NE ARG A 58 -4.648 4.741 4.946 1.00 0.00 N ATOM 849 CZ ARG A 58 -5.683 4.169 5.583 1.00 0.00 C ATOM 850 NH1 ARG A 58 -6.341 4.760 6.584 1.00 0.00 N ATOM 851 NH2 ARG A 58 -6.117 2.970 5.189 1.00 0.00 N ATOM 0 H ARG A 58 -5.390 9.800 5.454 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.504 8.487 4.062 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.212 6.476 4.346 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.324 7.800 3.618 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -3.916 8.062 5.477 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -5.021 7.244 6.564 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.077 6.078 4.588 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.323 5.670 6.275 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.382 4.306 4.063 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.063 5.690 6.898 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.121 4.281 7.034 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.663 2.494 4.409 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.902 2.529 5.668 1.00 0.00 H new ATOM 865 N ASN A 59 -9.067 8.192 6.022 1.00 0.00 N ATOM 866 CA ASN A 59 -10.024 7.673 6.983 1.00 0.00 C ATOM 867 C ASN A 59 -10.244 6.186 6.693 1.00 0.00 C ATOM 868 O ASN A 59 -10.509 5.822 5.547 1.00 0.00 O ATOM 869 CB ASN A 59 -11.327 8.482 6.912 1.00 0.00 C ATOM 870 CG ASN A 59 -12.276 8.155 8.056 1.00 0.00 C ATOM 871 OD1 ASN A 59 -11.904 7.484 9.013 1.00 0.00 O ATOM 872 ND2 ASN A 59 -13.519 8.610 7.980 1.00 0.00 N ATOM 0 H ASN A 59 -9.478 8.785 5.301 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.646 7.772 8.001 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -11.092 9.546 6.931 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.824 8.282 5.963 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -14.184 8.404 8.725 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -13.810 9.167 7.176 1.00 0.00 H new ATOM 879 N LYS A 60 -10.120 5.334 7.716 1.00 0.00 N ATOM 880 CA LYS A 60 -10.342 3.892 7.661 1.00 0.00 C ATOM 881 C LYS A 60 -9.839 3.244 6.361 1.00 0.00 C ATOM 882 O LYS A 60 -8.632 3.066 6.188 1.00 0.00 O ATOM 883 CB LYS A 60 -11.799 3.547 8.031 1.00 0.00 C ATOM 884 CG LYS A 60 -12.859 4.483 7.426 1.00 0.00 C ATOM 885 CD LYS A 60 -14.266 3.931 7.673 1.00 0.00 C ATOM 886 CE LYS A 60 -15.349 4.970 7.360 1.00 0.00 C ATOM 887 NZ LYS A 60 -15.299 5.422 5.958 1.00 0.00 N ATOM 0 H LYS A 60 -9.849 5.650 8.647 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.716 3.431 8.425 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.009 2.527 7.708 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.897 3.564 9.116 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -12.769 5.476 7.866 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -12.688 4.592 6.355 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.423 3.046 7.056 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -14.355 3.615 8.712 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -16.330 4.543 7.567 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.229 5.828 8.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -16.100 6.058 5.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -14.407 5.929 5.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.355 4.598 5.325 1.00 0.00 H new ATOM 901 N ASP A 61 -10.749 2.872 5.456 1.00 0.00 N ATOM 902 CA ASP A 61 -10.455 2.105 4.249 1.00 0.00 C ATOM 903 C ASP A 61 -9.891 3.014 3.154 1.00 0.00 C ATOM 904 O ASP A 61 -10.497 3.161 2.095 1.00 0.00 O ATOM 905 CB ASP A 61 -11.731 1.392 3.775 1.00 0.00 C ATOM 906 CG ASP A 61 -12.319 0.484 4.848 1.00 0.00 C ATOM 907 OD1 ASP A 61 -13.141 1.005 5.633 1.00 0.00 O ATOM 908 OD2 ASP A 61 -11.929 -0.703 4.871 1.00 0.00 O ATOM 0 H ASP A 61 -11.738 3.104 5.549 1.00 0.00 H new ATOM 0 HA ASP A 61 -9.696 1.356 4.474 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -12.473 2.135 3.485 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -11.506 0.802 2.886 1.00 0.00 H new ATOM 913 N ASP A 62 -8.731 3.624 3.417 1.00 0.00 N ATOM 914 CA ASP A 62 -8.081 4.625 2.571 1.00 0.00 C ATOM 915 C ASP A 62 -9.063 5.652 1.991 1.00 0.00 C ATOM 916 O ASP A 62 -8.880 6.146 0.878 1.00 0.00 O ATOM 917 CB ASP A 62 -7.222 3.952 1.483 1.00 0.00 C ATOM 918 CG ASP A 62 -5.910 3.412 2.043 1.00 0.00 C ATOM 919 OD1 ASP A 62 -5.914 2.250 2.505 1.00 0.00 O ATOM 920 OD2 ASP A 62 -4.924 4.182 2.025 1.00 0.00 O ATOM 0 H ASP A 62 -8.198 3.423 4.263 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.412 5.199 3.213 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -7.785 3.137 1.029 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -7.010 4.671 0.692 1.00 0.00 H new ATOM 925 N LYS A 63 -10.071 6.051 2.772 1.00 0.00 N ATOM 926 CA LYS A 63 -10.978 7.106 2.364 1.00 0.00 C ATOM 927 C LYS A 63 -10.273 8.435 2.622 1.00 0.00 C ATOM 928 O LYS A 63 -10.494 9.090 3.640 1.00 0.00 O ATOM 929 CB LYS A 63 -12.330 6.976 3.084 1.00 0.00 C ATOM 930 CG LYS A 63 -13.002 5.608 2.887 1.00 0.00 C ATOM 931 CD LYS A 63 -13.397 5.356 1.425 1.00 0.00 C ATOM 932 CE LYS A 63 -14.041 3.979 1.227 1.00 0.00 C ATOM 933 NZ LYS A 63 -15.274 3.817 2.018 1.00 0.00 N ATOM 0 H LYS A 63 -10.272 5.654 3.690 1.00 0.00 H new ATOM 0 HA LYS A 63 -11.218 7.038 1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -12.183 7.149 4.150 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -13.001 7.756 2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.324 4.822 3.218 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -13.890 5.548 3.516 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -14.092 6.130 1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.513 5.436 0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.269 3.836 0.171 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.328 3.204 1.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -15.753 2.937 1.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -15.035 3.774 3.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -15.906 4.625 1.846 1.00 0.00 H new ATOM 947 N CYS A 64 -9.385 8.812 1.699 1.00 0.00 N ATOM 948 CA CYS A 64 -8.750 10.120 1.723 1.00 0.00 C ATOM 949 C CYS A 64 -9.759 11.189 1.351 1.00 0.00 C ATOM 950 O CYS A 64 -9.896 11.540 0.180 1.00 0.00 O ATOM 951 CB CYS A 64 -7.519 10.201 0.829 1.00 0.00 C ATOM 952 SG CYS A 64 -6.065 9.478 1.595 1.00 0.00 S ATOM 0 H CYS A 64 -9.092 8.220 0.922 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.397 10.289 2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -7.723 9.689 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.317 11.245 0.587 1.00 0.00 H new ATOM 957 N VAL A 65 -10.434 11.717 2.365 1.00 0.00 N ATOM 958 CA VAL A 65 -11.287 12.886 2.274 1.00 0.00 C ATOM 959 C VAL A 65 -10.848 13.866 3.361 1.00 0.00 C ATOM 960 O VAL A 65 -10.027 13.525 4.216 1.00 0.00 O ATOM 961 CB VAL A 65 -12.769 12.483 2.378 1.00 0.00 C ATOM 962 CG1 VAL A 65 -13.250 11.871 1.057 1.00 0.00 C ATOM 963 CG2 VAL A 65 -13.024 11.483 3.512 1.00 0.00 C ATOM 0 H VAL A 65 -10.398 11.325 3.306 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.187 13.377 1.306 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.326 13.394 2.597 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -14.300 11.591 1.147 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.136 12.601 0.255 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.657 10.986 0.829 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -14.084 11.231 3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -12.441 10.579 3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.729 11.928 4.462 1.00 0.00 H new ATOM 973 N SER A 66 -11.358 15.096 3.286 1.00 0.00 N ATOM 974 CA SER A 66 -11.008 16.211 4.146 1.00 0.00 C ATOM 975 C SER A 66 -11.020 15.831 5.630 1.00 0.00 C ATOM 976 O SER A 66 -11.921 15.108 6.061 1.00 0.00 O ATOM 977 CB SER A 66 -12.004 17.334 3.846 1.00 0.00 C ATOM 978 OG SER A 66 -12.235 17.374 2.448 1.00 0.00 O ATOM 0 H SER A 66 -12.059 15.346 2.589 1.00 0.00 H new ATOM 0 HA SER A 66 -9.987 16.532 3.942 1.00 0.00 H new ATOM 0 HB2 SER A 66 -12.939 17.162 4.379 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.611 18.290 4.192 1.00 0.00 H new ATOM 0 HG SER A 66 -11.377 17.392 1.975 1.00 0.00 H new ATOM 984 N ALA A 67 -10.058 16.359 6.402 1.00 0.00 N ATOM 985 CA ALA A 67 -9.949 16.215 7.860 1.00 0.00 C ATOM 986 C ALA A 67 -11.311 16.157 8.540 1.00 0.00 C ATOM 987 O ALA A 67 -11.575 15.297 9.370 1.00 0.00 O ATOM 988 CB ALA A 67 -9.177 17.408 8.437 1.00 0.00 C ATOM 0 H ALA A 67 -9.303 16.922 6.010 1.00 0.00 H new ATOM 0 HA ALA A 67 -9.428 15.277 8.050 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -9.097 17.301 9.519 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.179 17.441 8.000 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -9.706 18.332 8.203 1.00 0.00 H new ATOM 994 N GLU A 68 -12.170 17.092 8.152 1.00 0.00 N ATOM 995 CA GLU A 68 -13.552 17.221 8.567 1.00 0.00 C ATOM 996 C GLU A 68 -14.247 15.857 8.689 1.00 0.00 C ATOM 997 O GLU A 68 -14.784 15.527 9.744 1.00 0.00 O ATOM 998 CB GLU A 68 -14.266 18.142 7.567 1.00 0.00 C ATOM 999 CG GLU A 68 -13.456 19.418 7.260 1.00 0.00 C ATOM 1000 CD GLU A 68 -14.292 20.410 6.459 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -14.981 21.228 7.105 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -14.229 20.320 5.213 1.00 0.00 O ATOM 0 H GLU A 68 -11.897 17.825 7.497 1.00 0.00 H new ATOM 0 HA GLU A 68 -13.594 17.659 9.564 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.446 17.597 6.640 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.241 18.421 7.967 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -13.129 19.880 8.192 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -12.557 19.158 6.701 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.224 15.053 7.620 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.867 13.743 7.604 1.00 0.00 C ATOM 1011 C ASP A 69 -14.236 12.832 8.650 1.00 0.00 C ATOM 1012 O ASP A 69 -14.937 12.272 9.489 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.754 13.104 6.216 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.264 11.663 6.232 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -16.493 11.496 6.087 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -14.419 10.753 6.398 1.00 0.00 O ATOM 0 H ASP A 69 -13.759 15.296 6.745 1.00 0.00 H new ATOM 0 HA ASP A 69 -15.923 13.876 7.841 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -15.327 13.688 5.495 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.715 13.122 5.887 1.00 0.00 H new ATOM 1021 N CYS A 70 -12.910 12.681 8.579 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.126 11.894 9.525 1.00 0.00 C ATOM 1023 C CYS A 70 -12.530 12.229 10.966 1.00 0.00 C ATOM 1024 O CYS A 70 -12.843 11.341 11.757 1.00 0.00 O ATOM 1025 CB CYS A 70 -10.633 12.158 9.287 1.00 0.00 C ATOM 1026 SG CYS A 70 -9.593 11.812 10.718 1.00 0.00 S ATOM 0 H CYS A 70 -12.345 13.112 7.847 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.322 10.833 9.370 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.295 11.548 8.449 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.500 13.200 8.997 1.00 0.00 H new ATOM 1031 N GLU A 71 -12.557 13.524 11.283 1.00 0.00 N ATOM 1032 CA GLU A 71 -12.908 14.025 12.595 1.00 0.00 C ATOM 1033 C GLU A 71 -14.344 13.650 12.951 1.00 0.00 C ATOM 1034 O GLU A 71 -14.563 12.944 13.933 1.00 0.00 O ATOM 1035 CB GLU A 71 -12.663 15.537 12.668 1.00 0.00 C ATOM 1036 CG GLU A 71 -11.162 15.853 12.607 1.00 0.00 C ATOM 1037 CD GLU A 71 -10.912 17.356 12.536 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -11.068 17.905 11.424 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -10.569 17.924 13.596 1.00 0.00 O ATOM 0 H GLU A 71 -12.330 14.261 10.616 1.00 0.00 H new ATOM 0 HA GLU A 71 -12.266 13.555 13.340 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.177 16.033 11.844 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -13.085 15.934 13.592 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -10.666 15.441 13.486 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -10.722 15.368 11.736 1.00 0.00 H new ATOM 1046 N LEU A 72 -15.324 14.109 12.166 1.00 0.00 N ATOM 1047 CA LEU A 72 -16.732 13.833 12.436 1.00 0.00 C ATOM 1048 C LEU A 72 -16.960 12.333 12.651 1.00 0.00 C ATOM 1049 O LEU A 72 -17.589 11.934 13.628 1.00 0.00 O ATOM 1050 CB LEU A 72 -17.620 14.377 11.302 1.00 0.00 C ATOM 1051 CG LEU A 72 -18.169 15.799 11.535 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -19.262 15.814 12.611 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -17.090 16.831 11.883 1.00 0.00 C ATOM 0 H LEU A 72 -15.163 14.677 11.334 1.00 0.00 H new ATOM 0 HA LEU A 72 -17.013 14.347 13.355 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -17.046 14.372 10.376 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -18.460 13.697 11.160 1.00 0.00 H new ATOM 0 HG LEU A 72 -18.597 16.094 10.577 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -19.624 16.833 12.747 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -20.088 15.174 12.300 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -18.852 15.446 13.551 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -17.554 17.806 12.032 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -16.579 16.529 12.797 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -16.369 16.893 11.068 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.405 11.503 11.766 1.00 0.00 N ATOM 1066 CA ASP A 73 -16.564 10.056 11.784 1.00 0.00 C ATOM 1067 C ASP A 73 -16.096 9.430 13.105 1.00 0.00 C ATOM 1068 O ASP A 73 -16.552 8.351 13.470 1.00 0.00 O ATOM 1069 CB ASP A 73 -15.806 9.481 10.584 1.00 0.00 C ATOM 1070 CG ASP A 73 -15.959 7.972 10.437 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -17.100 7.484 10.581 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -14.928 7.345 10.115 1.00 0.00 O ATOM 0 H ASP A 73 -15.818 11.832 10.999 1.00 0.00 H new ATOM 0 HA ASP A 73 -17.623 9.811 11.709 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -16.161 9.965 9.674 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -14.748 9.723 10.682 1.00 0.00 H new