USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=12 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 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 47 HIS : no HE2:sc= 0.274 K(o=0.27,f=-4.1!) USER MOD Set 2.1: A 12 TYR OH : rot -152:sc= 1.25 USER MOD Set 2.2: A 14 SER OG : rot 180:sc= 1.04 USER MOD Single : A 9 ASN : amide:sc= 1.8 K(o=1.8,f=-0.49) USER MOD Single : A 11 LYS NZ :NH3+ 138:sc= 0 (180deg=-0.0874) USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0.427 (180deg=0.405) USER MOD Single : A 20 CYS SG : rot 180:sc=-0.00304 USER MOD Single : A 22 LYS NZ :NH3+ 172:sc= 1.7 (180deg=1.43) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc=-0.00399 (180deg=-0.0475) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= 1.14 K(o=1.1,f=-0.077) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -1.08 K(o=-1.1,f=-4.4!) USER MOD Single : A 60 LYS NZ :NH3+ -174:sc= 0.574 (180deg=0.56) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 75:sc= 0.972 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -1.181 10.004 -9.896 1.00 0.00 N ATOM 84 CA CYS A 6 -2.107 10.397 -8.837 1.00 0.00 C ATOM 85 C CYS A 6 -3.484 10.813 -9.362 1.00 0.00 C ATOM 86 O CYS A 6 -4.012 11.869 -9.028 1.00 0.00 O ATOM 87 CB CYS A 6 -1.463 11.451 -7.924 1.00 0.00 C ATOM 88 SG CYS A 6 0.216 11.065 -7.355 1.00 0.00 S ATOM 0 HA CYS A 6 -2.305 9.514 -8.230 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.439 12.402 -8.456 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.101 11.590 -7.051 1.00 0.00 H new ATOM 93 N GLY A 7 -4.097 9.929 -10.150 1.00 0.00 N ATOM 94 CA GLY A 7 -5.416 10.119 -10.736 1.00 0.00 C ATOM 95 C GLY A 7 -6.497 9.820 -9.702 1.00 0.00 C ATOM 96 O GLY A 7 -7.278 8.885 -9.861 1.00 0.00 O ATOM 0 H GLY A 7 -3.674 9.036 -10.403 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.519 11.143 -11.095 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.537 9.465 -11.599 1.00 0.00 H new ATOM 100 N GLU A 8 -6.510 10.606 -8.628 1.00 0.00 N ATOM 101 CA GLU A 8 -7.387 10.493 -7.472 1.00 0.00 C ATOM 102 C GLU A 8 -7.254 11.837 -6.749 1.00 0.00 C ATOM 103 O GLU A 8 -6.525 12.703 -7.231 1.00 0.00 O ATOM 104 CB GLU A 8 -6.929 9.276 -6.638 1.00 0.00 C ATOM 105 CG GLU A 8 -7.746 8.935 -5.381 1.00 0.00 C ATOM 106 CD GLU A 8 -9.249 8.943 -5.629 1.00 0.00 C ATOM 107 OE1 GLU A 8 -9.761 7.917 -6.125 1.00 0.00 O ATOM 108 OE2 GLU A 8 -9.848 10.000 -5.332 1.00 0.00 O ATOM 0 H GLU A 8 -5.864 11.390 -8.539 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.437 10.315 -7.704 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.930 8.401 -7.289 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.896 9.445 -6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.449 7.952 -5.016 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.509 9.652 -4.595 1.00 0.00 H new ATOM 115 N ASN A 9 -7.899 12.030 -5.597 1.00 0.00 N ATOM 116 CA ASN A 9 -7.727 13.234 -4.784 1.00 0.00 C ATOM 117 C ASN A 9 -6.354 13.240 -4.083 1.00 0.00 C ATOM 118 O ASN A 9 -6.269 13.449 -2.869 1.00 0.00 O ATOM 119 CB ASN A 9 -8.882 13.325 -3.773 1.00 0.00 C ATOM 120 CG ASN A 9 -8.861 14.630 -2.978 1.00 0.00 C ATOM 121 OD1 ASN A 9 -8.345 15.641 -3.445 1.00 0.00 O ATOM 122 ND2 ASN A 9 -9.431 14.641 -1.777 1.00 0.00 N ATOM 0 H ASN A 9 -8.555 11.356 -5.202 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.752 14.113 -5.428 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.831 13.241 -4.302 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.825 12.482 -3.084 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.445 15.500 -1.227 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.855 13.791 -1.406 1.00 0.00 H new ATOM 129 N GLU A 10 -5.274 12.972 -4.830 1.00 0.00 N ATOM 130 CA GLU A 10 -3.936 12.801 -4.300 1.00 0.00 C ATOM 131 C GLU A 10 -2.931 13.622 -5.105 1.00 0.00 C ATOM 132 O GLU A 10 -3.147 13.915 -6.276 1.00 0.00 O ATOM 133 CB GLU A 10 -3.563 11.314 -4.305 1.00 0.00 C ATOM 134 CG GLU A 10 -4.521 10.502 -3.425 1.00 0.00 C ATOM 135 CD GLU A 10 -3.971 9.120 -3.097 1.00 0.00 C ATOM 136 OE1 GLU A 10 -3.675 8.382 -4.061 1.00 0.00 O ATOM 137 OE2 GLU A 10 -3.852 8.836 -1.885 1.00 0.00 O ATOM 0 H GLU A 10 -5.320 12.868 -5.844 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.911 13.162 -3.272 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.590 10.932 -5.326 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.541 11.191 -3.946 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.709 11.045 -2.499 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.479 10.398 -3.934 1.00 0.00 H new ATOM 144 N LYS A 11 -1.824 13.967 -4.452 1.00 0.00 N ATOM 145 CA LYS A 11 -0.647 14.596 -5.014 1.00 0.00 C ATOM 146 C LYS A 11 0.531 13.654 -4.774 1.00 0.00 C ATOM 147 O LYS A 11 0.457 12.767 -3.922 1.00 0.00 O ATOM 148 CB LYS A 11 -0.414 15.953 -4.334 1.00 0.00 C ATOM 149 CG LYS A 11 -0.301 15.834 -2.805 1.00 0.00 C ATOM 150 CD LYS A 11 0.049 17.194 -2.190 1.00 0.00 C ATOM 151 CE LYS A 11 -0.072 17.171 -0.661 1.00 0.00 C ATOM 152 NZ LYS A 11 0.756 16.111 -0.059 1.00 0.00 N ATOM 0 H LYS A 11 -1.726 13.801 -3.450 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.766 14.777 -6.082 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.498 16.402 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.234 16.626 -4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.242 15.471 -2.391 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.464 15.102 -2.546 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.065 17.470 -2.471 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.613 17.959 -2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.228 18.138 -0.259 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.115 17.020 -0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.227 16.479 0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.153 15.305 0.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.474 15.800 -0.744 1.00 0.00 H new ATOM 166 N TYR A 12 1.628 13.864 -5.496 1.00 0.00 N ATOM 167 CA TYR A 12 2.856 13.129 -5.251 1.00 0.00 C ATOM 168 C TYR A 12 3.422 13.476 -3.868 1.00 0.00 C ATOM 169 O TYR A 12 3.331 14.625 -3.433 1.00 0.00 O ATOM 170 CB TYR A 12 3.870 13.471 -6.347 1.00 0.00 C ATOM 171 CG TYR A 12 5.220 12.834 -6.102 1.00 0.00 C ATOM 172 CD1 TYR A 12 5.338 11.438 -6.193 1.00 0.00 C ATOM 173 CD2 TYR A 12 6.259 13.587 -5.525 1.00 0.00 C ATOM 174 CE1 TYR A 12 6.501 10.798 -5.745 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.408 12.942 -5.040 1.00 0.00 C ATOM 176 CZ TYR A 12 7.526 11.546 -5.145 1.00 0.00 C ATOM 177 OH TYR A 12 8.608 10.909 -4.619 1.00 0.00 O ATOM 0 H TYR A 12 1.687 14.540 -6.257 1.00 0.00 H new ATOM 0 HA TYR A 12 2.649 12.059 -5.270 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.484 13.140 -7.311 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.987 14.553 -6.405 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.530 10.856 -6.610 1.00 0.00 H new ATOM 0 HD2 TYR A 12 6.173 14.661 -5.455 1.00 0.00 H new ATOM 0 HE1 TYR A 12 6.609 9.730 -5.861 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.201 13.519 -4.587 1.00 0.00 H new ATOM 0 HH TYR A 12 8.982 11.447 -3.891 1.00 0.00 H new ATOM 187 N ASP A 13 4.048 12.501 -3.205 1.00 0.00 N ATOM 188 CA ASP A 13 4.823 12.698 -1.992 1.00 0.00 C ATOM 189 C ASP A 13 5.893 11.613 -1.882 1.00 0.00 C ATOM 190 O ASP A 13 5.622 10.425 -2.072 1.00 0.00 O ATOM 191 CB ASP A 13 3.909 12.661 -0.767 1.00 0.00 C ATOM 192 CG ASP A 13 4.692 12.703 0.541 1.00 0.00 C ATOM 193 OD1 ASP A 13 5.631 13.524 0.619 1.00 0.00 O ATOM 194 OD2 ASP A 13 4.343 11.904 1.436 1.00 0.00 O ATOM 0 H ASP A 13 4.025 11.528 -3.511 1.00 0.00 H new ATOM 0 HA ASP A 13 5.306 13.674 -2.035 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.222 13.506 -0.804 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.303 11.756 -0.796 1.00 0.00 H new ATOM 199 N SER A 14 7.108 12.015 -1.521 1.00 0.00 N ATOM 200 CA SER A 14 8.192 11.101 -1.222 1.00 0.00 C ATOM 201 C SER A 14 8.040 10.526 0.189 1.00 0.00 C ATOM 202 O SER A 14 8.953 10.709 0.992 1.00 0.00 O ATOM 203 CB SER A 14 9.528 11.848 -1.356 1.00 0.00 C ATOM 204 OG SER A 14 9.637 12.469 -2.624 1.00 0.00 O ATOM 0 H SER A 14 7.365 12.998 -1.428 1.00 0.00 H new ATOM 0 HA SER A 14 8.167 10.269 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.609 12.600 -0.571 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.354 11.151 -1.216 1.00 0.00 H new ATOM 0 HG SER A 14 10.495 12.939 -2.685 1.00 0.00 H new ATOM 210 N CYS A 15 6.939 9.828 0.514 1.00 0.00 N ATOM 211 CA CYS A 15 6.903 9.094 1.782 1.00 0.00 C ATOM 212 C CYS A 15 5.962 7.891 1.902 1.00 0.00 C ATOM 213 O CYS A 15 4.970 7.922 2.633 1.00 0.00 O ATOM 214 CB CYS A 15 6.816 9.963 3.045 1.00 0.00 C ATOM 215 SG CYS A 15 7.116 8.919 4.505 1.00 0.00 S ATOM 0 H CYS A 15 6.097 9.759 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 15 7.901 8.659 1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.550 10.767 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.834 10.432 3.113 1.00 0.00 H new ATOM 220 N GLY A 16 6.327 6.788 1.247 1.00 0.00 N ATOM 221 CA GLY A 16 5.680 5.506 1.478 1.00 0.00 C ATOM 222 C GLY A 16 4.260 5.390 0.935 1.00 0.00 C ATOM 223 O GLY A 16 3.636 6.374 0.554 1.00 0.00 O ATOM 0 H GLY A 16 7.071 6.762 0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.290 4.723 1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.659 5.316 2.551 1.00 0.00 H new ATOM 227 N SER A 17 3.746 4.158 0.921 1.00 0.00 N ATOM 228 CA SER A 17 2.422 3.781 0.452 1.00 0.00 C ATOM 229 C SER A 17 1.317 4.378 1.329 1.00 0.00 C ATOM 230 O SER A 17 0.664 3.650 2.073 1.00 0.00 O ATOM 231 CB SER A 17 2.353 2.251 0.451 1.00 0.00 C ATOM 232 OG SER A 17 3.395 1.741 -0.361 1.00 0.00 O ATOM 0 H SER A 17 4.278 3.355 1.257 1.00 0.00 H new ATOM 0 HA SER A 17 2.260 4.174 -0.552 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.448 1.870 1.468 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.386 1.918 0.074 1.00 0.00 H new ATOM 0 HG SER A 17 3.358 0.762 -0.365 1.00 0.00 H new ATOM 238 N LYS A 18 1.121 5.695 1.247 1.00 0.00 N ATOM 239 CA LYS A 18 0.185 6.459 2.064 1.00 0.00 C ATOM 240 C LYS A 18 0.491 6.219 3.542 1.00 0.00 C ATOM 241 O LYS A 18 -0.402 6.159 4.380 1.00 0.00 O ATOM 242 CB LYS A 18 -1.268 6.127 1.681 1.00 0.00 C ATOM 243 CG LYS A 18 -1.455 6.187 0.159 1.00 0.00 C ATOM 244 CD LYS A 18 -2.905 5.938 -0.260 1.00 0.00 C ATOM 245 CE LYS A 18 -2.936 5.747 -1.781 1.00 0.00 C ATOM 246 NZ LYS A 18 -4.309 5.586 -2.285 1.00 0.00 N ATOM 0 H LYS A 18 1.631 6.278 0.583 1.00 0.00 H new ATOM 0 HA LYS A 18 0.307 7.526 1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.527 5.133 2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.946 6.830 2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.137 7.164 -0.205 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.811 5.445 -0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.300 5.055 0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.535 6.779 0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.470 6.606 -2.264 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.346 4.871 -2.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.281 5.342 -3.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.785 4.826 -1.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.832 6.476 -2.158 1.00 0.00 H new ATOM 260 N GLU A 19 1.778 6.066 3.853 1.00 0.00 N ATOM 261 CA GLU A 19 2.223 5.625 5.158 1.00 0.00 C ATOM 262 C GLU A 19 2.179 6.798 6.132 1.00 0.00 C ATOM 263 O GLU A 19 1.198 6.992 6.849 1.00 0.00 O ATOM 264 CB GLU A 19 3.622 5.010 5.023 1.00 0.00 C ATOM 265 CG GLU A 19 3.554 3.602 4.409 1.00 0.00 C ATOM 266 CD GLU A 19 4.902 3.116 3.880 1.00 0.00 C ATOM 267 OE1 GLU A 19 5.922 3.413 4.535 1.00 0.00 O ATOM 268 OE2 GLU A 19 4.892 2.484 2.800 1.00 0.00 O ATOM 0 H GLU A 19 2.538 6.248 3.198 1.00 0.00 H new ATOM 0 HA GLU A 19 1.564 4.855 5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.245 5.651 4.400 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.096 4.960 6.003 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.191 2.901 5.161 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.829 3.601 3.595 1.00 0.00 H new ATOM 275 N CYS A 20 3.270 7.561 6.181 1.00 0.00 N ATOM 276 CA CYS A 20 3.475 8.644 7.134 1.00 0.00 C ATOM 277 C CYS A 20 3.009 9.965 6.526 1.00 0.00 C ATOM 278 O CYS A 20 3.677 10.986 6.656 1.00 0.00 O ATOM 279 CB CYS A 20 4.943 8.656 7.579 1.00 0.00 C ATOM 280 SG CYS A 20 5.667 7.009 7.803 1.00 0.00 S ATOM 0 H CYS A 20 4.055 7.438 5.541 1.00 0.00 H new ATOM 0 HA CYS A 20 2.874 8.492 8.030 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.530 9.201 6.840 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.022 9.206 8.517 1.00 0.00 H new ATOM 0 HG CYS A 20 6.907 7.127 8.176 1.00 0.00 H new ATOM 285 N ASP A 21 1.878 9.922 5.817 1.00 0.00 N ATOM 286 CA ASP A 21 1.309 11.062 5.113 1.00 0.00 C ATOM 287 C ASP A 21 0.347 11.797 6.050 1.00 0.00 C ATOM 288 O ASP A 21 0.488 11.726 7.270 1.00 0.00 O ATOM 289 CB ASP A 21 0.618 10.557 3.835 1.00 0.00 C ATOM 290 CG ASP A 21 -0.712 9.851 4.109 1.00 0.00 C ATOM 291 OD1 ASP A 21 -0.725 8.987 5.012 1.00 0.00 O ATOM 292 OD2 ASP A 21 -1.696 10.223 3.433 1.00 0.00 O ATOM 0 H ASP A 21 1.324 9.072 5.718 1.00 0.00 H new ATOM 0 HA ASP A 21 2.081 11.772 4.815 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.444 11.400 3.166 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.286 9.871 3.315 1.00 0.00 H new ATOM 297 N LYS A 22 -0.675 12.460 5.504 1.00 0.00 N ATOM 298 CA LYS A 22 -1.767 12.989 6.304 1.00 0.00 C ATOM 299 C LYS A 22 -2.695 11.827 6.683 1.00 0.00 C ATOM 300 O LYS A 22 -3.846 11.752 6.260 1.00 0.00 O ATOM 301 CB LYS A 22 -2.477 14.115 5.542 1.00 0.00 C ATOM 302 CG LYS A 22 -1.563 15.349 5.458 1.00 0.00 C ATOM 303 CD LYS A 22 -2.284 16.587 4.901 1.00 0.00 C ATOM 304 CE LYS A 22 -2.172 16.709 3.378 1.00 0.00 C ATOM 305 NZ LYS A 22 -2.776 15.560 2.690 1.00 0.00 N ATOM 0 H LYS A 22 -0.763 12.641 4.504 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.402 13.436 7.228 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.740 13.778 4.539 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.408 14.375 6.045 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.175 15.576 6.451 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.706 15.118 4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.337 16.544 5.180 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.868 17.482 5.363 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.661 17.626 3.050 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.122 16.790 3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.801 15.742 1.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.210 14.707 2.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.745 15.416 3.040 1.00 0.00 H new ATOM 319 N LYS A 23 -2.167 10.902 7.481 1.00 0.00 N ATOM 320 CA LYS A 23 -2.925 9.844 8.128 1.00 0.00 C ATOM 321 C LYS A 23 -3.884 10.476 9.136 1.00 0.00 C ATOM 322 O LYS A 23 -3.469 11.326 9.922 1.00 0.00 O ATOM 323 CB LYS A 23 -1.983 8.809 8.780 1.00 0.00 C ATOM 324 CG LYS A 23 -0.534 9.251 9.068 1.00 0.00 C ATOM 325 CD LYS A 23 -0.348 10.424 10.049 1.00 0.00 C ATOM 326 CE LYS A 23 -0.887 10.143 11.455 1.00 0.00 C ATOM 327 NZ LYS A 23 -0.243 8.977 12.079 1.00 0.00 N ATOM 0 H LYS A 23 -1.171 10.870 7.699 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.510 9.297 7.389 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.432 8.491 9.721 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.946 7.933 8.133 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.012 8.392 9.458 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.067 9.523 8.121 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.713 10.664 10.118 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.849 11.305 9.647 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.731 11.020 12.083 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.963 9.976 11.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.566 8.888 13.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.497 8.117 11.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.789 9.101 12.063 1.00 0.00 H new ATOM 341 N CYS A 24 -5.164 10.090 9.122 1.00 0.00 N ATOM 342 CA CYS A 24 -6.080 10.540 10.166 1.00 0.00 C ATOM 343 C CYS A 24 -5.629 10.017 11.529 1.00 0.00 C ATOM 344 O CYS A 24 -5.425 10.795 12.456 1.00 0.00 O ATOM 345 CB CYS A 24 -7.513 10.089 9.888 1.00 0.00 C ATOM 346 SG CYS A 24 -8.557 10.283 11.352 1.00 0.00 S ATOM 0 H CYS A 24 -5.579 9.482 8.416 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.062 11.630 10.172 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.926 10.671 9.064 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.514 9.045 9.574 1.00 0.00 H new ATOM 351 N LYS A 25 -5.496 8.690 11.644 1.00 0.00 N ATOM 352 CA LYS A 25 -5.065 7.998 12.852 1.00 0.00 C ATOM 353 C LYS A 25 -5.790 8.495 14.111 1.00 0.00 C ATOM 354 O LYS A 25 -5.186 8.678 15.167 1.00 0.00 O ATOM 355 CB LYS A 25 -3.542 8.105 12.965 1.00 0.00 C ATOM 356 CG LYS A 25 -2.919 7.043 13.886 1.00 0.00 C ATOM 357 CD LYS A 25 -2.834 5.669 13.208 1.00 0.00 C ATOM 358 CE LYS A 25 -2.125 4.642 14.096 1.00 0.00 C ATOM 359 NZ LYS A 25 -1.968 3.353 13.397 1.00 0.00 N ATOM 0 H LYS A 25 -5.693 8.054 10.871 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.340 6.946 12.773 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.105 8.014 11.971 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.282 9.096 13.338 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.920 7.362 14.183 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.512 6.961 14.797 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.838 5.316 12.974 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.300 5.762 12.262 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.146 5.023 14.387 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.695 4.495 15.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.485 2.676 14.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.905 2.980 13.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.404 3.492 12.535 1.00 0.00 H new ATOM 615 N VAL A 43 7.760 2.201 9.749 1.00 0.00 N ATOM 616 CA VAL A 43 8.000 1.749 8.385 1.00 0.00 C ATOM 617 C VAL A 43 9.322 2.296 7.830 1.00 0.00 C ATOM 618 O VAL A 43 10.065 1.557 7.188 1.00 0.00 O ATOM 619 CB VAL A 43 6.809 2.132 7.485 1.00 0.00 C ATOM 620 CG1 VAL A 43 5.570 1.291 7.825 1.00 0.00 C ATOM 621 CG2 VAL A 43 6.443 3.619 7.581 1.00 0.00 C ATOM 0 HA VAL A 43 8.090 0.663 8.396 1.00 0.00 H new ATOM 0 HB VAL A 43 7.130 1.928 6.463 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.744 1.581 7.176 1.00 0.00 H new ATOM 0 HG12 VAL A 43 5.795 0.235 7.676 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.290 1.459 8.865 1.00 0.00 H new ATOM 0 HG21 VAL A 43 5.598 3.829 6.925 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.174 3.862 8.609 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.297 4.224 7.277 1.00 0.00 H new ATOM 631 N ARG A 44 9.611 3.582 8.059 1.00 0.00 N ATOM 632 CA ARG A 44 10.857 4.267 7.731 1.00 0.00 C ATOM 633 C ARG A 44 11.067 4.497 6.227 1.00 0.00 C ATOM 634 O ARG A 44 11.556 5.556 5.837 1.00 0.00 O ATOM 635 CB ARG A 44 12.053 3.568 8.401 1.00 0.00 C ATOM 636 CG ARG A 44 13.288 4.470 8.568 1.00 0.00 C ATOM 637 CD ARG A 44 13.043 5.705 9.450 1.00 0.00 C ATOM 638 NE ARG A 44 12.408 5.337 10.727 1.00 0.00 N ATOM 639 CZ ARG A 44 11.500 6.064 11.399 1.00 0.00 C ATOM 640 NH1 ARG A 44 11.186 7.306 11.019 1.00 0.00 N ATOM 641 NH2 ARG A 44 10.894 5.535 12.466 1.00 0.00 N ATOM 0 H ARG A 44 8.938 4.206 8.505 1.00 0.00 H new ATOM 0 HA ARG A 44 10.779 5.272 8.145 1.00 0.00 H new ATOM 0 HB2 ARG A 44 11.746 3.204 9.381 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.330 2.696 7.809 1.00 0.00 H new ATOM 0 HG2 ARG A 44 14.099 3.883 8.999 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.621 4.799 7.584 1.00 0.00 H new ATOM 0 HD2 ARG A 44 13.990 6.208 9.645 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.409 6.414 8.918 1.00 0.00 H new ATOM 0 HE ARG A 44 12.684 4.446 11.140 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.639 7.720 10.204 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.494 7.840 11.544 1.00 0.00 H new ATOM 0 HH21 ARG A 44 11.122 4.587 12.764 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.203 6.080 12.982 1.00 0.00 H new ATOM 655 N VAL A 45 10.716 3.524 5.380 1.00 0.00 N ATOM 656 CA VAL A 45 10.877 3.568 3.933 1.00 0.00 C ATOM 657 C VAL A 45 9.958 4.612 3.282 1.00 0.00 C ATOM 658 O VAL A 45 9.001 4.283 2.583 1.00 0.00 O ATOM 659 CB VAL A 45 10.721 2.155 3.329 1.00 0.00 C ATOM 660 CG1 VAL A 45 11.882 1.259 3.778 1.00 0.00 C ATOM 661 CG2 VAL A 45 9.398 1.447 3.672 1.00 0.00 C ATOM 0 H VAL A 45 10.296 2.652 5.702 1.00 0.00 H new ATOM 0 HA VAL A 45 11.891 3.900 3.710 1.00 0.00 H new ATOM 0 HB VAL A 45 10.723 2.309 2.250 1.00 0.00 H new ATOM 0 HG11 VAL A 45 11.762 0.265 3.347 1.00 0.00 H new ATOM 0 HG12 VAL A 45 12.825 1.690 3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 45 11.885 1.185 4.865 1.00 0.00 H new ATOM 0 HG21 VAL A 45 9.380 0.463 3.204 1.00 0.00 H new ATOM 0 HG22 VAL A 45 9.314 1.336 4.753 1.00 0.00 H new ATOM 0 HG23 VAL A 45 8.562 2.040 3.302 1.00 0.00 H new ATOM 671 N CYS A 46 10.281 5.894 3.470 1.00 0.00 N ATOM 672 CA CYS A 46 9.599 7.006 2.824 1.00 0.00 C ATOM 673 C CYS A 46 9.885 6.998 1.311 1.00 0.00 C ATOM 674 O CYS A 46 10.610 7.852 0.806 1.00 0.00 O ATOM 675 CB CYS A 46 10.030 8.349 3.447 1.00 0.00 C ATOM 676 SG CYS A 46 9.166 8.967 4.916 1.00 0.00 S ATOM 0 H CYS A 46 11.038 6.188 4.087 1.00 0.00 H new ATOM 0 HA CYS A 46 8.526 6.889 2.979 1.00 0.00 H new ATOM 0 HB2 CYS A 46 11.087 8.268 3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.945 9.111 2.672 1.00 0.00 H new ATOM 681 N HIS A 47 9.305 6.049 0.571 1.00 0.00 N ATOM 682 CA HIS A 47 9.488 5.922 -0.870 1.00 0.00 C ATOM 683 C HIS A 47 8.277 6.463 -1.644 1.00 0.00 C ATOM 684 O HIS A 47 7.137 6.163 -1.299 1.00 0.00 O ATOM 685 CB HIS A 47 9.827 4.470 -1.244 1.00 0.00 C ATOM 686 CG HIS A 47 8.851 3.419 -0.773 1.00 0.00 C ATOM 687 ND1 HIS A 47 7.479 3.494 -0.821 1.00 0.00 N ATOM 688 CD2 HIS A 47 9.176 2.191 -0.260 1.00 0.00 C ATOM 689 CE1 HIS A 47 6.990 2.346 -0.322 1.00 0.00 C ATOM 690 NE2 HIS A 47 7.987 1.514 0.021 1.00 0.00 N ATOM 0 H HIS A 47 8.687 5.340 0.965 1.00 0.00 H new ATOM 0 HA HIS A 47 10.336 6.540 -1.165 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.905 4.404 -2.329 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.810 4.232 -0.839 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.931 4.279 -1.172 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.175 1.813 -0.101 1.00 0.00 H new ATOM 0 HE1 HIS A 47 5.939 2.123 -0.212 1.00 0.00 H new ATOM 698 N GLN A 48 8.565 7.257 -2.678 1.00 0.00 N ATOM 699 CA GLN A 48 7.698 7.773 -3.739 1.00 0.00 C ATOM 700 C GLN A 48 6.278 7.194 -3.784 1.00 0.00 C ATOM 701 O GLN A 48 6.113 5.997 -4.012 1.00 0.00 O ATOM 702 CB GLN A 48 8.424 7.583 -5.089 1.00 0.00 C ATOM 703 CG GLN A 48 8.972 6.165 -5.356 1.00 0.00 C ATOM 704 CD GLN A 48 8.283 5.459 -6.523 1.00 0.00 C ATOM 705 OE1 GLN A 48 8.808 5.409 -7.631 1.00 0.00 O ATOM 706 NE2 GLN A 48 7.110 4.888 -6.278 1.00 0.00 N ATOM 0 H GLN A 48 9.520 7.591 -2.806 1.00 0.00 H new ATOM 0 HA GLN A 48 7.529 8.827 -3.518 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.735 7.844 -5.892 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.253 8.289 -5.138 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.041 6.229 -5.559 1.00 0.00 H new ATOM 0 HG3 GLN A 48 8.854 5.562 -4.455 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.699 4.947 -5.346 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.620 4.390 -7.021 1.00 0.00 H new ATOM 715 N ASP A 49 5.248 8.033 -3.619 1.00 0.00 N ATOM 716 CA ASP A 49 3.862 7.585 -3.651 1.00 0.00 C ATOM 717 C ASP A 49 2.907 8.756 -3.905 1.00 0.00 C ATOM 718 O ASP A 49 3.315 9.913 -3.836 1.00 0.00 O ATOM 719 CB ASP A 49 3.555 6.935 -2.298 1.00 0.00 C ATOM 720 CG ASP A 49 2.169 6.315 -2.232 1.00 0.00 C ATOM 721 OD1 ASP A 49 1.860 5.511 -3.140 1.00 0.00 O ATOM 722 OD2 ASP A 49 1.438 6.655 -1.281 1.00 0.00 O ATOM 0 H ASP A 49 5.357 9.035 -3.461 1.00 0.00 H new ATOM 0 HA ASP A 49 3.722 6.873 -4.464 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.300 6.166 -2.094 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.648 7.685 -1.512 1.00 0.00 H new ATOM 727 N CYS A 50 1.632 8.448 -4.161 1.00 0.00 N ATOM 728 CA CYS A 50 0.534 9.403 -4.223 1.00 0.00 C ATOM 729 C CYS A 50 -0.155 9.435 -2.865 1.00 0.00 C ATOM 730 O CYS A 50 -0.562 8.383 -2.382 1.00 0.00 O ATOM 731 CB CYS A 50 -0.483 8.942 -5.268 1.00 0.00 C ATOM 732 SG CYS A 50 0.120 9.023 -6.955 1.00 0.00 S ATOM 0 H CYS A 50 1.331 7.489 -4.337 1.00 0.00 H new ATOM 0 HA CYS A 50 0.917 10.389 -4.487 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.777 7.916 -5.047 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.380 9.556 -5.183 1.00 0.00 H new ATOM 737 N VAL A 51 -0.304 10.613 -2.253 1.00 0.00 N ATOM 738 CA VAL A 51 -0.964 10.777 -0.963 1.00 0.00 C ATOM 739 C VAL A 51 -1.960 11.932 -1.055 1.00 0.00 C ATOM 740 O VAL A 51 -1.858 12.749 -1.965 1.00 0.00 O ATOM 741 CB VAL A 51 0.071 11.000 0.151 1.00 0.00 C ATOM 742 CG1 VAL A 51 1.176 9.935 0.106 1.00 0.00 C ATOM 743 CG2 VAL A 51 0.684 12.405 0.094 1.00 0.00 C ATOM 0 H VAL A 51 0.037 11.489 -2.648 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.510 9.868 -0.710 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.462 10.908 1.097 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.893 10.120 0.906 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.734 8.947 0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.687 9.981 -0.856 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.410 12.518 0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.182 12.546 -0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.103 13.150 0.207 1.00 0.00 H new ATOM 753 N CYS A 52 -2.920 11.998 -0.132 1.00 0.00 N ATOM 754 CA CYS A 52 -4.040 12.936 -0.183 1.00 0.00 C ATOM 755 C CYS A 52 -3.615 14.382 -0.448 1.00 0.00 C ATOM 756 O CYS A 52 -2.582 14.834 0.046 1.00 0.00 O ATOM 757 CB CYS A 52 -4.864 12.838 1.103 1.00 0.00 C ATOM 758 SG CYS A 52 -5.539 11.202 1.469 1.00 0.00 S ATOM 0 H CYS A 52 -2.941 11.390 0.687 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.654 12.645 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -4.239 13.150 1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.689 13.547 1.040 1.00 0.00 H new ATOM 763 N GLU A 53 -4.421 15.115 -1.223 1.00 0.00 N ATOM 764 CA GLU A 53 -4.195 16.536 -1.466 1.00 0.00 C ATOM 765 C GLU A 53 -4.306 17.367 -0.178 1.00 0.00 C ATOM 766 O GLU A 53 -4.816 16.910 0.846 1.00 0.00 O ATOM 767 CB GLU A 53 -5.158 17.041 -2.551 1.00 0.00 C ATOM 768 CG GLU A 53 -4.716 16.564 -3.937 1.00 0.00 C ATOM 769 CD GLU A 53 -5.728 16.939 -5.015 1.00 0.00 C ATOM 770 OE1 GLU A 53 -6.121 18.126 -5.037 1.00 0.00 O ATOM 771 OE2 GLU A 53 -6.081 16.036 -5.803 1.00 0.00 O ATOM 0 H GLU A 53 -5.243 14.739 -1.695 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.173 16.661 -1.823 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.166 16.683 -2.343 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.196 18.130 -2.531 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.747 17.001 -4.180 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.583 15.482 -3.924 1.00 0.00 H new ATOM 778 N GLU A 54 -3.820 18.609 -0.253 1.00 0.00 N ATOM 779 CA GLU A 54 -3.811 19.582 0.830 1.00 0.00 C ATOM 780 C GLU A 54 -5.163 19.623 1.552 1.00 0.00 C ATOM 781 O GLU A 54 -6.204 19.702 0.907 1.00 0.00 O ATOM 782 CB GLU A 54 -3.462 20.978 0.290 1.00 0.00 C ATOM 783 CG GLU A 54 -2.121 21.041 -0.462 1.00 0.00 C ATOM 784 CD GLU A 54 -2.280 20.876 -1.973 1.00 0.00 C ATOM 785 OE1 GLU A 54 -2.498 19.721 -2.399 1.00 0.00 O ATOM 786 OE2 GLU A 54 -2.188 21.907 -2.672 1.00 0.00 O ATOM 0 H GLU A 54 -3.405 18.975 -1.110 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.051 19.275 1.548 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.258 21.307 -0.379 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.434 21.682 1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.638 21.996 -0.254 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.461 20.261 -0.084 1.00 0.00 H new ATOM 793 N GLY A 55 -5.148 19.561 2.887 1.00 0.00 N ATOM 794 CA GLY A 55 -6.354 19.656 3.702 1.00 0.00 C ATOM 795 C GLY A 55 -7.075 18.317 3.867 1.00 0.00 C ATOM 796 O GLY A 55 -7.783 18.122 4.858 1.00 0.00 O ATOM 0 H GLY A 55 -4.293 19.443 3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.090 20.043 4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.036 20.375 3.248 1.00 0.00 H new ATOM 800 N PHE A 56 -6.909 17.391 2.918 1.00 0.00 N ATOM 801 CA PHE A 56 -7.524 16.079 2.980 1.00 0.00 C ATOM 802 C PHE A 56 -6.598 15.131 3.740 1.00 0.00 C ATOM 803 O PHE A 56 -5.383 15.312 3.726 1.00 0.00 O ATOM 804 CB PHE A 56 -7.793 15.590 1.559 1.00 0.00 C ATOM 805 CG PHE A 56 -8.666 16.520 0.741 1.00 0.00 C ATOM 806 CD1 PHE A 56 -10.055 16.536 0.941 1.00 0.00 C ATOM 807 CD2 PHE A 56 -8.112 17.289 -0.297 1.00 0.00 C ATOM 808 CE1 PHE A 56 -10.898 17.143 -0.005 1.00 0.00 C ATOM 809 CE2 PHE A 56 -8.949 17.924 -1.228 1.00 0.00 C ATOM 810 CZ PHE A 56 -10.344 17.833 -1.096 1.00 0.00 C ATOM 0 H PHE A 56 -6.340 17.540 2.085 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.475 16.119 3.510 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.841 15.457 1.045 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.269 14.611 1.607 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -10.477 16.080 1.825 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -7.040 17.392 -0.378 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.970 17.079 0.106 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -8.520 18.483 -2.046 1.00 0.00 H new ATOM 0 HZ PHE A 56 -10.989 18.292 -1.831 1.00 0.00 H new ATOM 820 N TYR A 57 -7.165 14.130 4.414 1.00 0.00 N ATOM 821 CA TYR A 57 -6.422 13.151 5.192 1.00 0.00 C ATOM 822 C TYR A 57 -6.862 11.771 4.751 1.00 0.00 C ATOM 823 O TYR A 57 -8.042 11.581 4.466 1.00 0.00 O ATOM 824 CB TYR A 57 -6.739 13.321 6.685 1.00 0.00 C ATOM 825 CG TYR A 57 -6.025 14.476 7.352 1.00 0.00 C ATOM 826 CD1 TYR A 57 -6.400 15.802 7.072 1.00 0.00 C ATOM 827 CD2 TYR A 57 -4.957 14.221 8.233 1.00 0.00 C ATOM 828 CE1 TYR A 57 -5.678 16.870 7.631 1.00 0.00 C ATOM 829 CE2 TYR A 57 -4.244 15.290 8.801 1.00 0.00 C ATOM 830 CZ TYR A 57 -4.597 16.614 8.490 1.00 0.00 C ATOM 831 OH TYR A 57 -3.888 17.655 9.010 1.00 0.00 O ATOM 0 H TYR A 57 -8.173 13.978 4.432 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.352 13.287 5.037 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.814 13.459 6.801 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.478 12.400 7.206 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -7.243 16.000 6.427 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.686 13.203 8.472 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -5.955 17.888 7.400 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.425 15.094 9.477 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.174 17.309 9.585 1.00 0.00 H new ATOM 841 N ARG A 58 -5.956 10.792 4.715 1.00 0.00 N ATOM 842 CA ARG A 58 -6.432 9.436 4.523 1.00 0.00 C ATOM 843 C ARG A 58 -7.115 9.030 5.821 1.00 0.00 C ATOM 844 O ARG A 58 -6.479 8.804 6.850 1.00 0.00 O ATOM 845 CB ARG A 58 -5.396 8.455 3.971 1.00 0.00 C ATOM 846 CG ARG A 58 -4.107 8.185 4.751 1.00 0.00 C ATOM 847 CD ARG A 58 -4.200 6.938 5.646 1.00 0.00 C ATOM 848 NE ARG A 58 -2.862 6.449 5.984 1.00 0.00 N ATOM 849 CZ ARG A 58 -2.577 5.255 6.522 1.00 0.00 C ATOM 850 NH1 ARG A 58 -3.536 4.418 6.938 1.00 0.00 N ATOM 851 NH2 ARG A 58 -1.293 4.901 6.588 1.00 0.00 N ATOM 0 H ARG A 58 -4.947 10.906 4.811 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.157 9.401 3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.898 7.497 3.832 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.108 8.810 2.982 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -3.282 8.062 4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.873 9.052 5.368 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.747 7.177 6.558 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.761 6.156 5.134 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.077 7.072 5.793 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.517 4.682 6.850 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.285 3.516 7.343 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -0.572 5.531 6.236 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.032 4.001 6.990 1.00 0.00 H new ATOM 865 N ASN A 59 -8.448 9.034 5.777 1.00 0.00 N ATOM 866 CA ASN A 59 -9.281 8.695 6.923 1.00 0.00 C ATOM 867 C ASN A 59 -9.026 7.243 7.317 1.00 0.00 C ATOM 868 O ASN A 59 -9.085 6.891 8.491 1.00 0.00 O ATOM 869 CB ASN A 59 -10.762 8.946 6.615 1.00 0.00 C ATOM 870 CG ASN A 59 -11.132 10.427 6.595 1.00 0.00 C ATOM 871 OD1 ASN A 59 -12.176 10.808 7.107 1.00 0.00 O ATOM 872 ND2 ASN A 59 -10.304 11.292 6.020 1.00 0.00 N ATOM 0 H ASN A 59 -8.979 9.274 4.940 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.019 9.336 7.765 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -11.005 8.505 5.648 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.372 8.436 7.360 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -10.536 12.285 6.002 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -9.436 10.963 5.596 1.00 0.00 H new ATOM 879 N LYS A 60 -8.744 6.410 6.309 1.00 0.00 N ATOM 880 CA LYS A 60 -8.441 5.000 6.460 1.00 0.00 C ATOM 881 C LYS A 60 -7.254 4.632 5.575 1.00 0.00 C ATOM 882 O LYS A 60 -6.180 4.302 6.076 1.00 0.00 O ATOM 883 CB LYS A 60 -9.694 4.166 6.154 1.00 0.00 C ATOM 884 CG LYS A 60 -10.831 4.488 7.137 1.00 0.00 C ATOM 885 CD LYS A 60 -12.083 3.642 6.867 1.00 0.00 C ATOM 886 CE LYS A 60 -12.903 3.446 8.150 1.00 0.00 C ATOM 887 NZ LYS A 60 -13.265 4.724 8.788 1.00 0.00 N ATOM 0 H LYS A 60 -8.722 6.718 5.337 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.154 4.781 7.488 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -10.025 4.363 5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.450 3.105 6.211 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.489 4.313 8.157 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.085 5.545 7.063 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -12.698 4.128 6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -11.791 2.671 6.466 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -13.811 2.890 7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.332 2.841 8.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.728 4.538 9.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.406 5.289 8.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.917 5.248 8.170 1.00 0.00 H new ATOM 901 N ASP A 61 -7.453 4.725 4.259 1.00 0.00 N ATOM 902 CA ASP A 61 -6.525 4.208 3.259 1.00 0.00 C ATOM 903 C ASP A 61 -6.334 5.202 2.114 1.00 0.00 C ATOM 904 O ASP A 61 -5.405 6.000 2.111 1.00 0.00 O ATOM 905 CB ASP A 61 -7.024 2.835 2.764 1.00 0.00 C ATOM 906 CG ASP A 61 -8.545 2.689 2.682 1.00 0.00 C ATOM 907 OD1 ASP A 61 -9.104 3.186 1.680 1.00 0.00 O ATOM 908 OD2 ASP A 61 -9.124 2.120 3.630 1.00 0.00 O ATOM 0 H ASP A 61 -8.277 5.169 3.855 1.00 0.00 H new ATOM 0 HA ASP A 61 -5.543 4.073 3.712 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.603 2.647 1.777 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.636 2.063 3.429 1.00 0.00 H new ATOM 913 N ASP A 62 -7.211 5.119 1.118 1.00 0.00 N ATOM 914 CA ASP A 62 -7.356 6.086 0.034 1.00 0.00 C ATOM 915 C ASP A 62 -8.457 7.094 0.373 1.00 0.00 C ATOM 916 O ASP A 62 -8.891 7.859 -0.485 1.00 0.00 O ATOM 917 CB ASP A 62 -7.660 5.343 -1.275 1.00 0.00 C ATOM 918 CG ASP A 62 -7.680 6.276 -2.486 1.00 0.00 C ATOM 919 OD1 ASP A 62 -6.734 7.085 -2.602 1.00 0.00 O ATOM 920 OD2 ASP A 62 -8.635 6.151 -3.282 1.00 0.00 O ATOM 0 H ASP A 62 -7.868 4.343 1.041 1.00 0.00 H new ATOM 0 HA ASP A 62 -6.426 6.640 -0.093 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -6.911 4.567 -1.431 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -8.625 4.843 -1.190 1.00 0.00 H new ATOM 925 N LYS A 63 -8.975 7.055 1.606 1.00 0.00 N ATOM 926 CA LYS A 63 -10.163 7.801 1.974 1.00 0.00 C ATOM 927 C LYS A 63 -9.822 9.280 2.191 1.00 0.00 C ATOM 928 O LYS A 63 -9.828 9.760 3.326 1.00 0.00 O ATOM 929 CB LYS A 63 -10.833 7.172 3.203 1.00 0.00 C ATOM 930 CG LYS A 63 -11.258 5.707 3.029 1.00 0.00 C ATOM 931 CD LYS A 63 -12.261 5.494 1.888 1.00 0.00 C ATOM 932 CE LYS A 63 -12.759 4.044 1.899 1.00 0.00 C ATOM 933 NZ LYS A 63 -13.705 3.795 0.796 1.00 0.00 N ATOM 0 H LYS A 63 -8.577 6.505 2.367 1.00 0.00 H new ATOM 0 HA LYS A 63 -10.882 7.753 1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.146 7.238 4.047 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.712 7.762 3.461 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.372 5.099 2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.698 5.351 3.961 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.102 6.178 1.999 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.791 5.719 0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.911 3.365 1.814 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.243 3.831 2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.025 2.806 0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.525 4.427 0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.234 3.976 -0.113 1.00 0.00 H new ATOM 947 N CYS A 64 -9.489 9.979 1.103 1.00 0.00 N ATOM 948 CA CYS A 64 -8.963 11.336 1.115 1.00 0.00 C ATOM 949 C CYS A 64 -10.082 12.360 1.241 1.00 0.00 C ATOM 950 O CYS A 64 -10.433 13.033 0.271 1.00 0.00 O ATOM 951 CB CYS A 64 -8.115 11.607 -0.132 1.00 0.00 C ATOM 952 SG CYS A 64 -6.586 10.651 -0.247 1.00 0.00 S ATOM 0 H CYS A 64 -9.583 9.599 0.161 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.320 11.434 1.990 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.720 11.401 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.864 12.667 -0.158 1.00 0.00 H new ATOM 957 N VAL A 65 -10.614 12.487 2.454 1.00 0.00 N ATOM 958 CA VAL A 65 -11.528 13.543 2.869 1.00 0.00 C ATOM 959 C VAL A 65 -10.877 14.166 4.113 1.00 0.00 C ATOM 960 O VAL A 65 -9.942 13.583 4.654 1.00 0.00 O ATOM 961 CB VAL A 65 -12.950 13.002 3.089 1.00 0.00 C ATOM 962 CG1 VAL A 65 -13.561 12.541 1.760 1.00 0.00 C ATOM 963 CG2 VAL A 65 -12.993 11.847 4.089 1.00 0.00 C ATOM 0 H VAL A 65 -10.410 11.828 3.205 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.672 14.309 2.107 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.532 13.825 3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -14.568 12.161 1.935 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.606 13.383 1.069 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.945 11.751 1.331 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -14.021 11.505 4.205 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -12.376 11.026 3.723 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.612 12.186 5.052 1.00 0.00 H new ATOM 973 N SER A 66 -11.261 15.357 4.572 1.00 0.00 N ATOM 974 CA SER A 66 -10.548 15.916 5.722 1.00 0.00 C ATOM 975 C SER A 66 -10.802 15.067 6.977 1.00 0.00 C ATOM 976 O SER A 66 -11.827 14.389 7.068 1.00 0.00 O ATOM 977 CB SER A 66 -10.880 17.395 5.932 1.00 0.00 C ATOM 978 OG SER A 66 -9.869 17.971 6.736 1.00 0.00 O ATOM 0 H SER A 66 -12.017 15.927 4.193 1.00 0.00 H new ATOM 0 HA SER A 66 -9.479 15.877 5.515 1.00 0.00 H new ATOM 0 HB2 SER A 66 -10.941 17.910 4.973 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.853 17.501 6.413 1.00 0.00 H new ATOM 0 HG SER A 66 -9.059 18.102 6.200 1.00 0.00 H new ATOM 984 N ALA A 67 -9.891 15.111 7.959 1.00 0.00 N ATOM 985 CA ALA A 67 -10.046 14.363 9.210 1.00 0.00 C ATOM 986 C ALA A 67 -11.318 14.786 9.965 1.00 0.00 C ATOM 987 O ALA A 67 -11.818 14.050 10.816 1.00 0.00 O ATOM 988 CB ALA A 67 -8.781 14.455 10.073 1.00 0.00 C ATOM 0 H ALA A 67 -9.034 15.662 7.908 1.00 0.00 H new ATOM 0 HA ALA A 67 -10.175 13.310 8.961 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -8.927 13.890 10.994 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -7.935 14.041 9.524 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -8.581 15.499 10.315 1.00 0.00 H new ATOM 994 N GLU A 68 -11.866 15.956 9.615 1.00 0.00 N ATOM 995 CA GLU A 68 -13.175 16.416 10.050 1.00 0.00 C ATOM 996 C GLU A 68 -14.232 15.327 9.815 1.00 0.00 C ATOM 997 O GLU A 68 -15.114 15.132 10.646 1.00 0.00 O ATOM 998 CB GLU A 68 -13.556 17.682 9.272 1.00 0.00 C ATOM 999 CG GLU A 68 -12.545 18.825 9.450 1.00 0.00 C ATOM 1000 CD GLU A 68 -12.955 20.048 8.636 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -12.983 19.912 7.394 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -13.242 21.087 9.268 1.00 0.00 O ATOM 0 H GLU A 68 -11.392 16.621 9.004 1.00 0.00 H new ATOM 0 HA GLU A 68 -13.135 16.639 11.116 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -13.638 17.439 8.213 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -14.539 18.020 9.599 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -12.475 19.092 10.504 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -11.555 18.492 9.139 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.148 14.618 8.683 1.00 0.00 N ATOM 1010 CA ASP A 69 -15.007 13.469 8.431 1.00 0.00 C ATOM 1011 C ASP A 69 -14.617 12.337 9.377 1.00 0.00 C ATOM 1012 O ASP A 69 -15.460 11.824 10.106 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.889 13.023 6.971 1.00 0.00 C ATOM 1014 CG ASP A 69 -15.806 11.836 6.692 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -15.346 10.692 6.899 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -16.957 12.097 6.280 1.00 0.00 O ATOM 0 H ASP A 69 -13.491 14.825 7.930 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.046 13.744 8.612 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -15.147 13.851 6.311 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.857 12.750 6.751 1.00 0.00 H new ATOM 1021 N CYS A 70 -13.335 11.959 9.355 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.768 10.849 10.116 1.00 0.00 C ATOM 1023 C CYS A 70 -13.337 10.776 11.532 1.00 0.00 C ATOM 1024 O CYS A 70 -13.885 9.752 11.924 1.00 0.00 O ATOM 1025 CB CYS A 70 -11.245 10.971 10.178 1.00 0.00 C ATOM 1026 SG CYS A 70 -10.423 9.520 10.844 1.00 0.00 S ATOM 0 H CYS A 70 -12.640 12.439 8.783 1.00 0.00 H new ATOM 0 HA CYS A 70 -13.041 9.930 9.598 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.865 11.163 9.175 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.985 11.836 10.788 1.00 0.00 H new ATOM 1031 N GLU A 71 -13.246 11.877 12.285 1.00 0.00 N ATOM 1032 CA GLU A 71 -13.744 11.922 13.658 1.00 0.00 C ATOM 1033 C GLU A 71 -15.242 11.580 13.762 1.00 0.00 C ATOM 1034 O GLU A 71 -15.663 10.926 14.716 1.00 0.00 O ATOM 1035 CB GLU A 71 -13.393 13.264 14.317 1.00 0.00 C ATOM 1036 CG GLU A 71 -13.978 14.483 13.595 1.00 0.00 C ATOM 1037 CD GLU A 71 -13.554 15.782 14.267 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -14.206 16.139 15.273 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -12.578 16.388 13.774 1.00 0.00 O ATOM 0 H GLU A 71 -12.830 12.751 11.962 1.00 0.00 H new ATOM 0 HA GLU A 71 -13.235 11.138 14.218 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.752 13.257 15.346 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -12.308 13.365 14.358 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -13.649 14.485 12.556 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -15.066 14.415 13.585 1.00 0.00 H new ATOM 1046 N LEU A 72 -16.050 12.011 12.790 1.00 0.00 N ATOM 1047 CA LEU A 72 -17.466 11.664 12.744 1.00 0.00 C ATOM 1048 C LEU A 72 -17.620 10.194 12.357 1.00 0.00 C ATOM 1049 O LEU A 72 -18.439 9.482 12.932 1.00 0.00 O ATOM 1050 CB LEU A 72 -18.222 12.575 11.765 1.00 0.00 C ATOM 1051 CG LEU A 72 -18.104 14.073 12.094 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -18.774 14.888 10.982 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -18.746 14.423 13.441 1.00 0.00 C ATOM 0 H LEU A 72 -15.741 12.605 12.021 1.00 0.00 H new ATOM 0 HA LEU A 72 -17.901 11.815 13.732 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -17.844 12.403 10.757 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -19.275 12.295 11.762 1.00 0.00 H new ATOM 0 HG LEU A 72 -17.044 14.316 12.163 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -18.693 15.951 11.211 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -18.280 14.682 10.032 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -19.826 14.611 10.911 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -18.637 15.491 13.629 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -19.805 14.164 13.418 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -18.253 13.863 14.235 1.00 0.00 H new ATOM 1065 N ASP A 73 -16.812 9.720 11.404 1.00 0.00 N ATOM 1066 CA ASP A 73 -16.774 8.324 10.977 1.00 0.00 C ATOM 1067 C ASP A 73 -16.017 7.465 11.999 1.00 0.00 C ATOM 1068 O ASP A 73 -15.113 6.704 11.647 1.00 0.00 O ATOM 1069 CB ASP A 73 -16.154 8.261 9.571 1.00 0.00 C ATOM 1070 CG ASP A 73 -16.187 6.865 8.953 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -17.107 6.095 9.306 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -15.299 6.599 8.114 1.00 0.00 O ATOM 0 H ASP A 73 -16.153 10.312 10.899 1.00 0.00 H new ATOM 0 HA ASP A 73 -17.782 7.913 10.926 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -16.686 8.952 8.917 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -15.120 8.603 9.623 1.00 0.00 H new