USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=13 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 130:sc= 0.9 USER MOD Set 1.2: A 14 SER OG : rot -59:sc= 1.29 USER MOD Single : A 9 ASN : amide:sc= 0.996 K(o=1,f=-0.097) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0.417 (180deg=0.415) USER MOD Single : A 17 SER OG : rot 180:sc= 0.194 USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 1.44 (180deg=1.14) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.0575 USER MOD Single : A 22 LYS NZ :NH3+ -167:sc= 1.09 (180deg=0.881) USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= -0.0266 (180deg=-0.23) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= -0.0151 (180deg=-0.116) USER MOD Single : A 47 HIS : no HE2:sc= 0.75 K(o=0.75,f=-3.4!) USER MOD Single : A 48 GLN : amide:sc= 0.255 K(o=0.25,f=-4.1!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= 1.37 K(o=1.4,f=-4.3!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -144:sc= 0.878 (180deg=0.0928) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0965 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -1.384 7.906 -7.895 1.00 0.00 N ATOM 84 CA CYS A 6 -2.365 8.831 -7.324 1.00 0.00 C ATOM 85 C CYS A 6 -3.761 8.206 -7.253 1.00 0.00 C ATOM 86 O CYS A 6 -4.252 7.894 -6.169 1.00 0.00 O ATOM 87 CB CYS A 6 -2.374 10.187 -8.049 1.00 0.00 C ATOM 88 SG CYS A 6 -0.838 11.138 -7.969 1.00 0.00 S ATOM 0 HA CYS A 6 -2.053 9.030 -6.299 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.617 10.015 -9.097 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.177 10.795 -7.631 1.00 0.00 H new ATOM 93 N GLY A 7 -4.409 8.009 -8.402 1.00 0.00 N ATOM 94 CA GLY A 7 -5.708 7.366 -8.514 1.00 0.00 C ATOM 95 C GLY A 7 -6.836 8.281 -8.038 1.00 0.00 C ATOM 96 O GLY A 7 -7.680 8.685 -8.834 1.00 0.00 O ATOM 0 H GLY A 7 -4.030 8.302 -9.302 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.884 7.081 -9.551 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.711 6.448 -7.926 1.00 0.00 H new ATOM 100 N GLU A 8 -6.858 8.581 -6.738 1.00 0.00 N ATOM 101 CA GLU A 8 -7.871 9.420 -6.113 1.00 0.00 C ATOM 102 C GLU A 8 -7.346 10.856 -5.980 1.00 0.00 C ATOM 103 O GLU A 8 -6.381 11.232 -6.645 1.00 0.00 O ATOM 104 CB GLU A 8 -8.299 8.788 -4.776 1.00 0.00 C ATOM 105 CG GLU A 8 -8.800 7.353 -5.000 1.00 0.00 C ATOM 106 CD GLU A 8 -9.515 6.794 -3.773 1.00 0.00 C ATOM 107 OE1 GLU A 8 -10.561 7.378 -3.414 1.00 0.00 O ATOM 108 OE2 GLU A 8 -9.015 5.782 -3.237 1.00 0.00 O ATOM 0 H GLU A 8 -6.157 8.239 -6.081 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.766 9.480 -6.732 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.458 8.783 -4.083 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.086 9.388 -4.318 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.478 7.336 -5.853 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.956 6.710 -5.251 1.00 0.00 H new ATOM 115 N ASN A 9 -7.977 11.661 -5.118 1.00 0.00 N ATOM 116 CA ASN A 9 -7.650 13.068 -4.902 1.00 0.00 C ATOM 117 C ASN A 9 -6.325 13.196 -4.136 1.00 0.00 C ATOM 118 O ASN A 9 -6.299 13.582 -2.963 1.00 0.00 O ATOM 119 CB ASN A 9 -8.834 13.734 -4.183 1.00 0.00 C ATOM 120 CG ASN A 9 -8.703 15.253 -4.101 1.00 0.00 C ATOM 121 OD1 ASN A 9 -9.319 15.978 -4.874 1.00 0.00 O ATOM 122 ND2 ASN A 9 -7.911 15.745 -3.160 1.00 0.00 N ATOM 0 H ASN A 9 -8.751 11.339 -4.537 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.498 13.585 -5.849 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.757 13.482 -4.705 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.916 13.327 -3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.800 16.754 -3.063 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.412 15.115 -2.532 1.00 0.00 H new ATOM 129 N GLU A 10 -5.224 12.841 -4.806 1.00 0.00 N ATOM 130 CA GLU A 10 -3.888 12.739 -4.245 1.00 0.00 C ATOM 131 C GLU A 10 -2.908 13.683 -4.948 1.00 0.00 C ATOM 132 O GLU A 10 -3.134 14.090 -6.084 1.00 0.00 O ATOM 133 CB GLU A 10 -3.420 11.281 -4.347 1.00 0.00 C ATOM 134 CG GLU A 10 -4.401 10.290 -3.702 1.00 0.00 C ATOM 135 CD GLU A 10 -3.706 9.044 -3.164 1.00 0.00 C ATOM 136 OE1 GLU A 10 -2.689 8.643 -3.769 1.00 0.00 O ATOM 137 OE2 GLU A 10 -4.190 8.528 -2.132 1.00 0.00 O ATOM 0 H GLU A 10 -5.249 12.608 -5.799 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.917 13.042 -3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.287 11.020 -5.397 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.446 11.183 -3.868 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.931 10.786 -2.889 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.150 9.995 -4.437 1.00 0.00 H new ATOM 144 N LYS A 11 -1.810 14.005 -4.259 1.00 0.00 N ATOM 145 CA LYS A 11 -0.688 14.803 -4.725 1.00 0.00 C ATOM 146 C LYS A 11 0.598 14.049 -4.374 1.00 0.00 C ATOM 147 O LYS A 11 0.624 13.263 -3.424 1.00 0.00 O ATOM 148 CB LYS A 11 -0.753 16.181 -4.047 1.00 0.00 C ATOM 149 CG LYS A 11 0.492 17.049 -4.263 1.00 0.00 C ATOM 150 CD LYS A 11 0.294 18.442 -3.651 1.00 0.00 C ATOM 151 CE LYS A 11 1.594 19.255 -3.690 1.00 0.00 C ATOM 152 NZ LYS A 11 2.608 18.714 -2.767 1.00 0.00 N ATOM 0 H LYS A 11 -1.679 13.691 -3.297 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.716 14.961 -5.803 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.625 16.717 -4.422 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.902 16.040 -2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.360 16.568 -3.812 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.697 17.141 -5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.487 18.973 -4.195 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.046 18.344 -2.620 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.991 19.257 -4.705 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.382 20.292 -3.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.488 19.260 -2.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.260 18.783 -1.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.792 17.717 -2.999 1.00 0.00 H new ATOM 166 N TYR A 12 1.651 14.280 -5.162 1.00 0.00 N ATOM 167 CA TYR A 12 2.985 13.750 -4.943 1.00 0.00 C ATOM 168 C TYR A 12 3.497 14.104 -3.538 1.00 0.00 C ATOM 169 O TYR A 12 3.300 15.233 -3.085 1.00 0.00 O ATOM 170 CB TYR A 12 3.917 14.322 -6.018 1.00 0.00 C ATOM 171 CG TYR A 12 5.382 14.055 -5.749 1.00 0.00 C ATOM 172 CD1 TYR A 12 5.924 12.786 -6.013 1.00 0.00 C ATOM 173 CD2 TYR A 12 6.145 15.014 -5.057 1.00 0.00 C ATOM 174 CE1 TYR A 12 7.237 12.488 -5.615 1.00 0.00 C ATOM 175 CE2 TYR A 12 7.432 14.691 -4.602 1.00 0.00 C ATOM 176 CZ TYR A 12 7.970 13.420 -4.861 1.00 0.00 C ATOM 177 OH TYR A 12 9.179 13.076 -4.341 1.00 0.00 O ATOM 0 H TYR A 12 1.588 14.862 -5.997 1.00 0.00 H new ATOM 0 HA TYR A 12 2.960 12.663 -5.013 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.649 13.895 -6.985 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.759 15.398 -6.090 1.00 0.00 H new ATOM 0 HD1 TYR A 12 5.331 12.040 -6.522 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.740 15.999 -4.876 1.00 0.00 H new ATOM 0 HE1 TYR A 12 7.683 11.543 -5.888 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.009 15.420 -4.052 1.00 0.00 H new ATOM 0 HH TYR A 12 9.841 13.762 -4.570 1.00 0.00 H new ATOM 187 N ASP A 13 4.197 13.177 -2.873 1.00 0.00 N ATOM 188 CA ASP A 13 4.858 13.434 -1.598 1.00 0.00 C ATOM 189 C ASP A 13 6.069 12.495 -1.453 1.00 0.00 C ATOM 190 O ASP A 13 6.056 11.377 -1.969 1.00 0.00 O ATOM 191 CB ASP A 13 3.827 13.326 -0.465 1.00 0.00 C ATOM 192 CG ASP A 13 4.281 13.961 0.848 1.00 0.00 C ATOM 193 OD1 ASP A 13 5.491 14.255 0.977 1.00 0.00 O ATOM 194 OD2 ASP A 13 3.390 14.170 1.700 1.00 0.00 O ATOM 0 H ASP A 13 4.319 12.222 -3.211 1.00 0.00 H new ATOM 0 HA ASP A 13 5.257 14.447 -1.548 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.899 13.800 -0.785 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.603 12.274 -0.290 1.00 0.00 H new ATOM 199 N SER A 14 7.145 12.984 -0.825 1.00 0.00 N ATOM 200 CA SER A 14 8.456 12.341 -0.790 1.00 0.00 C ATOM 201 C SER A 14 8.763 11.423 0.411 1.00 0.00 C ATOM 202 O SER A 14 9.905 11.454 0.864 1.00 0.00 O ATOM 203 CB SER A 14 9.525 13.443 -0.870 1.00 0.00 C ATOM 204 OG SER A 14 9.251 14.358 -1.920 1.00 0.00 O ATOM 0 H SER A 14 7.122 13.866 -0.313 1.00 0.00 H new ATOM 0 HA SER A 14 8.460 11.660 -1.641 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.569 13.978 0.078 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.504 12.991 -1.026 1.00 0.00 H new ATOM 0 HG SER A 14 9.215 13.876 -2.773 1.00 0.00 H new ATOM 210 N CYS A 15 7.851 10.568 0.894 1.00 0.00 N ATOM 211 CA CYS A 15 8.173 9.579 1.937 1.00 0.00 C ATOM 212 C CYS A 15 6.998 8.647 2.248 1.00 0.00 C ATOM 213 O CYS A 15 6.283 8.840 3.235 1.00 0.00 O ATOM 214 CB CYS A 15 8.630 10.223 3.254 1.00 0.00 C ATOM 215 SG CYS A 15 9.106 9.010 4.518 1.00 0.00 S ATOM 0 H CYS A 15 6.881 10.540 0.579 1.00 0.00 H new ATOM 0 HA CYS A 15 8.996 9.002 1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.476 10.881 3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.826 10.847 3.644 1.00 0.00 H new ATOM 220 N GLY A 16 6.821 7.614 1.427 1.00 0.00 N ATOM 221 CA GLY A 16 5.833 6.562 1.609 1.00 0.00 C ATOM 222 C GLY A 16 4.943 6.448 0.377 1.00 0.00 C ATOM 223 O GLY A 16 4.913 7.354 -0.452 1.00 0.00 O ATOM 0 H GLY A 16 7.385 7.485 0.587 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.334 5.612 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.223 6.775 2.487 1.00 0.00 H new ATOM 227 N SER A 17 4.194 5.346 0.276 1.00 0.00 N ATOM 228 CA SER A 17 3.178 5.171 -0.743 1.00 0.00 C ATOM 229 C SER A 17 1.993 6.079 -0.393 1.00 0.00 C ATOM 230 O SER A 17 2.044 7.295 -0.569 1.00 0.00 O ATOM 231 CB SER A 17 2.824 3.680 -0.821 1.00 0.00 C ATOM 232 OG SER A 17 2.459 3.203 0.464 1.00 0.00 O ATOM 0 H SER A 17 4.283 4.550 0.908 1.00 0.00 H new ATOM 0 HA SER A 17 3.519 5.463 -1.736 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.003 3.528 -1.522 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.675 3.114 -1.200 1.00 0.00 H new ATOM 0 HG SER A 17 2.232 2.251 0.407 1.00 0.00 H new ATOM 238 N LYS A 18 0.945 5.501 0.188 1.00 0.00 N ATOM 239 CA LYS A 18 -0.153 6.253 0.775 1.00 0.00 C ATOM 240 C LYS A 18 0.319 6.615 2.172 1.00 0.00 C ATOM 241 O LYS A 18 -0.092 6.013 3.162 1.00 0.00 O ATOM 242 CB LYS A 18 -1.440 5.415 0.767 1.00 0.00 C ATOM 243 CG LYS A 18 -2.141 5.371 -0.600 1.00 0.00 C ATOM 244 CD LYS A 18 -1.223 5.075 -1.795 1.00 0.00 C ATOM 245 CE LYS A 18 -2.018 4.745 -3.065 1.00 0.00 C ATOM 246 NZ LYS A 18 -2.984 5.802 -3.414 1.00 0.00 N ATOM 0 H LYS A 18 0.836 4.490 0.264 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.402 7.155 0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.202 4.397 1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.131 5.820 1.507 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.923 4.612 -0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.634 6.328 -0.769 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.583 5.937 -1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.568 4.239 -1.550 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.327 4.600 -3.895 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.549 3.804 -2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.322 5.656 -4.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.790 5.766 -2.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.522 6.731 -3.344 1.00 0.00 H new ATOM 260 N GLU A 19 1.254 7.567 2.196 1.00 0.00 N ATOM 261 CA GLU A 19 2.004 7.980 3.361 1.00 0.00 C ATOM 262 C GLU A 19 1.142 8.020 4.621 1.00 0.00 C ATOM 263 O GLU A 19 0.115 8.705 4.654 1.00 0.00 O ATOM 264 CB GLU A 19 2.609 9.364 3.130 1.00 0.00 C ATOM 265 CG GLU A 19 3.426 9.473 1.840 1.00 0.00 C ATOM 266 CD GLU A 19 4.338 10.693 1.836 1.00 0.00 C ATOM 267 OE1 GLU A 19 4.224 11.517 2.771 1.00 0.00 O ATOM 268 OE2 GLU A 19 5.145 10.780 0.887 1.00 0.00 O ATOM 0 H GLU A 19 1.513 8.089 1.359 1.00 0.00 H new ATOM 0 HA GLU A 19 2.790 7.240 3.512 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.807 10.101 3.104 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.248 9.617 3.976 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.027 8.572 1.716 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.749 9.525 0.987 1.00 0.00 H new ATOM 275 N CYS A 20 1.627 7.361 5.680 1.00 0.00 N ATOM 276 CA CYS A 20 1.066 7.458 7.022 1.00 0.00 C ATOM 277 C CYS A 20 0.825 8.921 7.396 1.00 0.00 C ATOM 278 O CYS A 20 -0.103 9.230 8.133 1.00 0.00 O ATOM 279 CB CYS A 20 1.985 6.759 8.023 1.00 0.00 C ATOM 280 SG CYS A 20 1.366 6.810 9.716 1.00 0.00 S ATOM 0 H CYS A 20 2.432 6.738 5.622 1.00 0.00 H new ATOM 0 HA CYS A 20 0.100 6.954 7.046 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.115 5.719 7.722 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.969 7.226 7.989 1.00 0.00 H new ATOM 0 HG CYS A 20 2.200 6.195 10.502 1.00 0.00 H new ATOM 285 N ASP A 21 1.642 9.822 6.840 1.00 0.00 N ATOM 286 CA ASP A 21 1.486 11.267 6.853 1.00 0.00 C ATOM 287 C ASP A 21 0.016 11.698 6.841 1.00 0.00 C ATOM 288 O ASP A 21 -0.409 12.478 7.687 1.00 0.00 O ATOM 289 CB ASP A 21 2.184 11.838 5.611 1.00 0.00 C ATOM 290 CG ASP A 21 2.361 13.344 5.744 1.00 0.00 C ATOM 291 OD1 ASP A 21 3.321 13.738 6.439 1.00 0.00 O ATOM 292 OD2 ASP A 21 1.527 14.072 5.167 1.00 0.00 O ATOM 0 H ASP A 21 2.482 9.535 6.338 1.00 0.00 H new ATOM 0 HA ASP A 21 1.929 11.647 7.774 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.156 11.362 5.482 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.597 11.612 4.721 1.00 0.00 H new ATOM 297 N LYS A 22 -0.745 11.218 5.854 1.00 0.00 N ATOM 298 CA LYS A 22 -2.131 11.623 5.656 1.00 0.00 C ATOM 299 C LYS A 22 -3.134 10.698 6.351 1.00 0.00 C ATOM 300 O LYS A 22 -4.314 10.745 6.011 1.00 0.00 O ATOM 301 CB LYS A 22 -2.419 11.735 4.152 1.00 0.00 C ATOM 302 CG LYS A 22 -1.505 12.727 3.416 1.00 0.00 C ATOM 303 CD LYS A 22 -1.579 14.143 4.006 1.00 0.00 C ATOM 304 CE LYS A 22 -0.944 15.181 3.072 1.00 0.00 C ATOM 305 NZ LYS A 22 0.419 14.803 2.657 1.00 0.00 N ATOM 0 H LYS A 22 -0.413 10.537 5.171 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.262 12.598 6.126 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.311 10.750 3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.456 12.039 4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.476 12.371 3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.784 12.761 2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.621 14.407 4.189 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.071 14.162 4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.570 15.301 2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.913 16.148 3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.887 15.620 2.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.964 14.500 3.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.369 14.021 1.973 1.00 0.00 H new ATOM 319 N LYS A 23 -2.720 9.828 7.277 1.00 0.00 N ATOM 320 CA LYS A 23 -3.664 8.915 7.917 1.00 0.00 C ATOM 321 C LYS A 23 -4.719 9.688 8.713 1.00 0.00 C ATOM 322 O LYS A 23 -4.525 10.856 9.047 1.00 0.00 O ATOM 323 CB LYS A 23 -2.926 7.864 8.764 1.00 0.00 C ATOM 324 CG LYS A 23 -2.199 8.401 10.010 1.00 0.00 C ATOM 325 CD LYS A 23 -3.070 8.412 11.273 1.00 0.00 C ATOM 326 CE LYS A 23 -2.247 8.687 12.537 1.00 0.00 C ATOM 327 NZ LYS A 23 -1.325 7.580 12.850 1.00 0.00 N ATOM 0 H LYS A 23 -1.755 9.739 7.594 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.200 8.367 7.142 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.646 7.110 9.083 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.197 7.360 8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.314 7.792 10.195 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.852 9.415 9.809 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.845 9.172 11.172 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.577 7.452 11.372 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.677 9.607 12.405 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.920 8.847 13.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.980 7.681 13.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.825 6.673 12.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.519 7.603 12.193 1.00 0.00 H new ATOM 341 N CYS A 24 -5.838 9.033 9.036 1.00 0.00 N ATOM 342 CA CYS A 24 -6.877 9.625 9.873 1.00 0.00 C ATOM 343 C CYS A 24 -6.335 9.901 11.280 1.00 0.00 C ATOM 344 O CYS A 24 -6.415 9.060 12.172 1.00 0.00 O ATOM 345 CB CYS A 24 -8.141 8.754 9.873 1.00 0.00 C ATOM 346 SG CYS A 24 -9.397 9.191 11.105 1.00 0.00 S ATOM 0 H CYS A 24 -6.045 8.084 8.725 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.171 10.588 9.455 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.596 8.806 8.884 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.846 7.717 10.034 1.00 0.00 H new ATOM 351 N LYS A 25 -5.741 11.084 11.444 1.00 0.00 N ATOM 352 CA LYS A 25 -5.211 11.640 12.678 1.00 0.00 C ATOM 353 C LYS A 25 -6.209 12.710 13.123 1.00 0.00 C ATOM 354 O LYS A 25 -6.568 13.571 12.322 1.00 0.00 O ATOM 355 CB LYS A 25 -3.827 12.236 12.370 1.00 0.00 C ATOM 356 CG LYS A 25 -2.897 12.380 13.581 1.00 0.00 C ATOM 357 CD LYS A 25 -3.327 13.433 14.615 1.00 0.00 C ATOM 358 CE LYS A 25 -3.438 14.853 14.046 1.00 0.00 C ATOM 359 NZ LYS A 25 -2.190 15.273 13.385 1.00 0.00 N ATOM 0 H LYS A 25 -5.611 11.720 10.657 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.088 10.903 13.471 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.336 11.608 11.627 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.964 13.218 11.918 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.824 11.413 14.079 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.898 12.631 13.224 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.291 13.144 15.035 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.610 13.436 15.436 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.260 14.896 13.332 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.677 15.550 14.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.266 16.271 13.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.393 15.159 14.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.029 14.686 12.542 1.00 0.00 H new ATOM 615 N VAL A 43 6.996 4.415 8.749 1.00 0.00 N ATOM 616 CA VAL A 43 6.721 3.976 7.381 1.00 0.00 C ATOM 617 C VAL A 43 7.649 2.823 6.980 1.00 0.00 C ATOM 618 O VAL A 43 7.180 1.780 6.529 1.00 0.00 O ATOM 619 CB VAL A 43 6.774 5.127 6.355 1.00 0.00 C ATOM 620 CG1 VAL A 43 6.195 4.674 5.011 1.00 0.00 C ATOM 621 CG2 VAL A 43 5.996 6.363 6.819 1.00 0.00 C ATOM 0 HA VAL A 43 5.694 3.611 7.370 1.00 0.00 H new ATOM 0 HB VAL A 43 7.825 5.396 6.252 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.240 5.498 4.299 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.775 3.833 4.630 1.00 0.00 H new ATOM 0 HG13 VAL A 43 5.158 4.368 5.146 1.00 0.00 H new ATOM 0 HG21 VAL A 43 6.066 7.143 6.061 1.00 0.00 H new ATOM 0 HG22 VAL A 43 4.950 6.098 6.972 1.00 0.00 H new ATOM 0 HG23 VAL A 43 6.418 6.729 7.755 1.00 0.00 H new ATOM 631 N ARG A 44 8.966 3.019 7.095 1.00 0.00 N ATOM 632 CA ARG A 44 10.013 2.098 6.670 1.00 0.00 C ATOM 633 C ARG A 44 10.130 2.137 5.145 1.00 0.00 C ATOM 634 O ARG A 44 11.189 2.473 4.609 1.00 0.00 O ATOM 635 CB ARG A 44 9.796 0.681 7.233 1.00 0.00 C ATOM 636 CG ARG A 44 11.113 -0.045 7.546 1.00 0.00 C ATOM 637 CD ARG A 44 12.019 -0.254 6.327 1.00 0.00 C ATOM 638 NE ARG A 44 11.366 -1.081 5.300 1.00 0.00 N ATOM 639 CZ ARG A 44 11.536 -0.971 3.973 1.00 0.00 C ATOM 640 NH1 ARG A 44 12.036 0.140 3.422 1.00 0.00 N ATOM 641 NH2 ARG A 44 11.192 -1.998 3.190 1.00 0.00 N ATOM 0 H ARG A 44 9.345 3.870 7.509 1.00 0.00 H new ATOM 0 HA ARG A 44 10.969 2.419 7.085 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.197 0.744 8.141 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.225 0.093 6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.659 0.525 8.298 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.884 -1.016 7.986 1.00 0.00 H new ATOM 0 HD2 ARG A 44 12.285 0.713 5.901 1.00 0.00 H new ATOM 0 HD3 ARG A 44 12.948 -0.730 6.641 1.00 0.00 H new ATOM 0 HE ARG A 44 10.725 -1.804 5.626 1.00 0.00 H new ATOM 0 HH11 ARG A 44 12.298 0.929 4.013 1.00 0.00 H new ATOM 0 HH12 ARG A 44 12.155 0.199 2.411 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.807 -2.848 3.603 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.314 -1.932 2.179 1.00 0.00 H new ATOM 655 N VAL A 45 9.032 1.868 4.435 1.00 0.00 N ATOM 656 CA VAL A 45 8.935 1.991 2.984 1.00 0.00 C ATOM 657 C VAL A 45 8.861 3.466 2.559 1.00 0.00 C ATOM 658 O VAL A 45 7.990 3.852 1.785 1.00 0.00 O ATOM 659 CB VAL A 45 7.750 1.150 2.461 1.00 0.00 C ATOM 660 CG1 VAL A 45 7.998 -0.338 2.730 1.00 0.00 C ATOM 661 CG2 VAL A 45 6.387 1.544 3.054 1.00 0.00 C ATOM 0 H VAL A 45 8.165 1.550 4.868 1.00 0.00 H new ATOM 0 HA VAL A 45 9.840 1.591 2.526 1.00 0.00 H new ATOM 0 HB VAL A 45 7.699 1.352 1.391 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.156 -0.921 2.357 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.910 -0.652 2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.105 -0.501 3.802 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.609 0.905 2.635 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.412 1.422 4.137 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.172 2.585 2.811 1.00 0.00 H new ATOM 671 N CYS A 46 9.786 4.302 3.042 1.00 0.00 N ATOM 672 CA CYS A 46 9.827 5.743 2.791 1.00 0.00 C ATOM 673 C CYS A 46 10.347 6.020 1.378 1.00 0.00 C ATOM 674 O CYS A 46 11.370 6.675 1.194 1.00 0.00 O ATOM 675 CB CYS A 46 10.717 6.404 3.849 1.00 0.00 C ATOM 676 SG CYS A 46 10.896 8.211 3.809 1.00 0.00 S ATOM 0 H CYS A 46 10.550 3.982 3.637 1.00 0.00 H new ATOM 0 HA CYS A 46 8.823 6.162 2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.329 6.129 4.830 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.713 5.968 3.766 1.00 0.00 H new ATOM 681 N HIS A 47 9.647 5.505 0.367 1.00 0.00 N ATOM 682 CA HIS A 47 9.882 5.848 -1.024 1.00 0.00 C ATOM 683 C HIS A 47 8.856 6.913 -1.384 1.00 0.00 C ATOM 684 O HIS A 47 7.691 6.784 -1.026 1.00 0.00 O ATOM 685 CB HIS A 47 9.759 4.610 -1.924 1.00 0.00 C ATOM 686 CG HIS A 47 8.349 4.105 -2.119 1.00 0.00 C ATOM 687 ND1 HIS A 47 7.419 4.634 -2.985 1.00 0.00 N ATOM 688 CD2 HIS A 47 7.747 3.077 -1.443 1.00 0.00 C ATOM 689 CE1 HIS A 47 6.285 3.931 -2.835 1.00 0.00 C ATOM 690 NE2 HIS A 47 6.432 2.970 -1.909 1.00 0.00 N ATOM 0 H HIS A 47 8.893 4.831 0.499 1.00 0.00 H new ATOM 0 HA HIS A 47 10.893 6.226 -1.174 1.00 0.00 H new ATOM 0 HB2 HIS A 47 10.184 4.844 -2.900 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.361 3.808 -1.498 1.00 0.00 H new ATOM 0 HD1 HIS A 47 7.565 5.416 -3.623 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.206 2.459 -0.685 1.00 0.00 H new ATOM 0 HE1 HIS A 47 5.375 4.114 -3.386 1.00 0.00 H new ATOM 698 N GLN A 48 9.274 7.967 -2.068 1.00 0.00 N ATOM 699 CA GLN A 48 8.372 8.951 -2.646 1.00 0.00 C ATOM 700 C GLN A 48 7.226 8.294 -3.432 1.00 0.00 C ATOM 701 O GLN A 48 7.432 7.248 -4.055 1.00 0.00 O ATOM 702 CB GLN A 48 9.171 9.917 -3.532 1.00 0.00 C ATOM 703 CG GLN A 48 9.739 9.306 -4.827 1.00 0.00 C ATOM 704 CD GLN A 48 10.838 8.268 -4.604 1.00 0.00 C ATOM 705 OE1 GLN A 48 11.535 8.286 -3.593 1.00 0.00 O ATOM 706 NE2 GLN A 48 11.001 7.337 -5.538 1.00 0.00 N ATOM 0 H GLN A 48 10.260 8.165 -2.239 1.00 0.00 H new ATOM 0 HA GLN A 48 7.907 9.509 -1.833 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.528 10.756 -3.797 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.998 10.321 -2.947 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.925 8.842 -5.383 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.134 10.108 -5.450 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.411 7.341 -6.370 1.00 0.00 H new ATOM 0 HE22 GLN A 48 11.716 6.619 -5.423 1.00 0.00 H new ATOM 715 N ASP A 49 6.040 8.912 -3.428 1.00 0.00 N ATOM 716 CA ASP A 49 4.874 8.437 -4.168 1.00 0.00 C ATOM 717 C ASP A 49 3.810 9.540 -4.210 1.00 0.00 C ATOM 718 O ASP A 49 4.169 10.714 -4.269 1.00 0.00 O ATOM 719 CB ASP A 49 4.343 7.142 -3.543 1.00 0.00 C ATOM 720 CG ASP A 49 3.544 6.314 -4.543 1.00 0.00 C ATOM 721 OD1 ASP A 49 4.190 5.619 -5.356 1.00 0.00 O ATOM 722 OD2 ASP A 49 2.299 6.403 -4.483 1.00 0.00 O ATOM 0 H ASP A 49 5.864 9.768 -2.902 1.00 0.00 H new ATOM 0 HA ASP A 49 5.154 8.205 -5.196 1.00 0.00 H new ATOM 0 HB2 ASP A 49 5.178 6.551 -3.168 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.713 7.384 -2.687 1.00 0.00 H new ATOM 727 N CYS A 50 2.518 9.183 -4.168 1.00 0.00 N ATOM 728 CA CYS A 50 1.384 10.096 -4.188 1.00 0.00 C ATOM 729 C CYS A 50 0.419 9.693 -3.078 1.00 0.00 C ATOM 730 O CYS A 50 0.221 8.499 -2.855 1.00 0.00 O ATOM 731 CB CYS A 50 0.701 10.019 -5.554 1.00 0.00 C ATOM 732 SG CYS A 50 -0.417 11.381 -5.942 1.00 0.00 S ATOM 0 H CYS A 50 2.231 8.206 -4.117 1.00 0.00 H new ATOM 0 HA CYS A 50 1.712 11.122 -4.023 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.471 9.974 -6.324 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.141 9.086 -5.609 1.00 0.00 H new ATOM 737 N VAL A 51 -0.151 10.668 -2.370 1.00 0.00 N ATOM 738 CA VAL A 51 -1.042 10.446 -1.236 1.00 0.00 C ATOM 739 C VAL A 51 -2.064 11.583 -1.219 1.00 0.00 C ATOM 740 O VAL A 51 -1.819 12.602 -1.861 1.00 0.00 O ATOM 741 CB VAL A 51 -0.209 10.361 0.057 1.00 0.00 C ATOM 742 CG1 VAL A 51 0.505 11.684 0.371 1.00 0.00 C ATOM 743 CG2 VAL A 51 -1.067 9.923 1.251 1.00 0.00 C ATOM 0 H VAL A 51 -0.001 11.656 -2.575 1.00 0.00 H new ATOM 0 HA VAL A 51 -1.583 9.504 -1.318 1.00 0.00 H new ATOM 0 HB VAL A 51 0.554 9.602 -0.115 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.080 11.578 1.291 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.176 11.939 -0.449 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.234 12.476 0.495 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.447 9.874 2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -1.870 10.643 1.405 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.494 8.940 1.051 1.00 0.00 H new ATOM 753 N CYS A 52 -3.207 11.407 -0.542 1.00 0.00 N ATOM 754 CA CYS A 52 -4.282 12.399 -0.443 1.00 0.00 C ATOM 755 C CYS A 52 -3.748 13.829 -0.371 1.00 0.00 C ATOM 756 O CYS A 52 -2.803 14.090 0.370 1.00 0.00 O ATOM 757 CB CYS A 52 -5.174 12.128 0.771 1.00 0.00 C ATOM 758 SG CYS A 52 -6.059 10.555 0.781 1.00 0.00 S ATOM 0 H CYS A 52 -3.413 10.546 -0.035 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.872 12.302 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -4.556 12.178 1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.906 12.932 0.844 1.00 0.00 H new ATOM 763 N GLU A 53 -4.337 14.742 -1.154 1.00 0.00 N ATOM 764 CA GLU A 53 -3.887 16.131 -1.211 1.00 0.00 C ATOM 765 C GLU A 53 -3.758 16.733 0.193 1.00 0.00 C ATOM 766 O GLU A 53 -4.503 16.378 1.101 1.00 0.00 O ATOM 767 CB GLU A 53 -4.856 16.979 -2.043 1.00 0.00 C ATOM 768 CG GLU A 53 -4.763 16.703 -3.548 1.00 0.00 C ATOM 769 CD GLU A 53 -5.682 17.612 -4.363 1.00 0.00 C ATOM 770 OE1 GLU A 53 -6.644 18.146 -3.765 1.00 0.00 O ATOM 771 OE2 GLU A 53 -5.404 17.757 -5.572 1.00 0.00 O ATOM 0 H GLU A 53 -5.132 14.537 -1.759 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.905 16.136 -1.684 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.875 16.788 -1.708 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.653 18.034 -1.861 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.733 16.842 -3.877 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.022 15.662 -3.741 1.00 0.00 H new ATOM 778 N GLU A 54 -2.835 17.680 0.363 1.00 0.00 N ATOM 779 CA GLU A 54 -2.651 18.387 1.622 1.00 0.00 C ATOM 780 C GLU A 54 -3.984 18.996 2.078 1.00 0.00 C ATOM 781 O GLU A 54 -4.618 19.722 1.317 1.00 0.00 O ATOM 782 CB GLU A 54 -1.563 19.455 1.445 1.00 0.00 C ATOM 783 CG GLU A 54 -0.200 18.812 1.138 1.00 0.00 C ATOM 784 CD GLU A 54 0.856 19.859 0.802 1.00 0.00 C ATOM 785 OE1 GLU A 54 1.093 20.726 1.669 1.00 0.00 O ATOM 786 OE2 GLU A 54 1.403 19.773 -0.320 1.00 0.00 O ATOM 0 H GLU A 54 -2.194 17.976 -0.373 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.325 17.696 2.400 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.840 20.130 0.636 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.489 20.057 2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.128 18.227 1.997 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.304 18.120 0.303 1.00 0.00 H new ATOM 793 N GLY A 55 -4.423 18.659 3.297 1.00 0.00 N ATOM 794 CA GLY A 55 -5.720 19.058 3.839 1.00 0.00 C ATOM 795 C GLY A 55 -6.735 17.912 3.805 1.00 0.00 C ATOM 796 O GLY A 55 -7.702 17.924 4.568 1.00 0.00 O ATOM 0 H GLY A 55 -3.874 18.091 3.943 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.594 19.400 4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.107 19.902 3.268 1.00 0.00 H new ATOM 800 N PHE A 56 -6.509 16.921 2.940 1.00 0.00 N ATOM 801 CA PHE A 56 -7.300 15.711 2.802 1.00 0.00 C ATOM 802 C PHE A 56 -6.512 14.569 3.452 1.00 0.00 C ATOM 803 O PHE A 56 -5.285 14.626 3.516 1.00 0.00 O ATOM 804 CB PHE A 56 -7.569 15.422 1.316 1.00 0.00 C ATOM 805 CG PHE A 56 -8.245 16.534 0.524 1.00 0.00 C ATOM 806 CD1 PHE A 56 -7.527 17.689 0.154 1.00 0.00 C ATOM 807 CD2 PHE A 56 -9.539 16.338 0.005 1.00 0.00 C ATOM 808 CE1 PHE A 56 -8.083 18.618 -0.742 1.00 0.00 C ATOM 809 CE2 PHE A 56 -10.095 17.265 -0.894 1.00 0.00 C ATOM 810 CZ PHE A 56 -9.363 18.400 -1.276 1.00 0.00 C ATOM 0 H PHE A 56 -5.727 16.949 2.286 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.268 15.821 3.292 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.619 15.188 0.835 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.189 14.528 1.248 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.542 17.861 0.562 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -10.109 15.469 0.300 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -7.525 19.500 -1.020 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -11.086 17.104 -1.291 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.783 19.104 -1.979 1.00 0.00 H new ATOM 820 N TYR A 57 -7.206 13.548 3.957 1.00 0.00 N ATOM 821 CA TYR A 57 -6.613 12.475 4.745 1.00 0.00 C ATOM 822 C TYR A 57 -7.081 11.130 4.200 1.00 0.00 C ATOM 823 O TYR A 57 -8.256 10.989 3.868 1.00 0.00 O ATOM 824 CB TYR A 57 -7.012 12.657 6.216 1.00 0.00 C ATOM 825 CG TYR A 57 -6.413 13.903 6.842 1.00 0.00 C ATOM 826 CD1 TYR A 57 -7.044 15.151 6.678 1.00 0.00 C ATOM 827 CD2 TYR A 57 -5.145 13.839 7.449 1.00 0.00 C ATOM 828 CE1 TYR A 57 -6.401 16.326 7.102 1.00 0.00 C ATOM 829 CE2 TYR A 57 -4.511 15.013 7.887 1.00 0.00 C ATOM 830 CZ TYR A 57 -5.135 16.256 7.706 1.00 0.00 C ATOM 831 OH TYR A 57 -4.509 17.394 8.118 1.00 0.00 O ATOM 0 H TYR A 57 -8.212 13.445 3.826 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.526 12.505 4.678 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.098 12.707 6.289 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.694 11.783 6.784 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.023 15.205 6.226 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -4.658 12.884 7.578 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -6.881 17.284 6.963 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -3.543 14.959 8.363 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.643 17.165 8.515 1.00 0.00 H new ATOM 841 N ARG A 58 -6.188 10.137 4.115 1.00 0.00 N ATOM 842 CA ARG A 58 -6.547 8.781 3.715 1.00 0.00 C ATOM 843 C ARG A 58 -7.295 8.092 4.853 1.00 0.00 C ATOM 844 O ARG A 58 -6.793 7.159 5.478 1.00 0.00 O ATOM 845 CB ARG A 58 -5.354 7.974 3.151 1.00 0.00 C ATOM 846 CG ARG A 58 -4.047 7.877 3.958 1.00 0.00 C ATOM 847 CD ARG A 58 -3.837 6.566 4.730 1.00 0.00 C ATOM 848 NE ARG A 58 -3.981 5.378 3.872 1.00 0.00 N ATOM 849 CZ ARG A 58 -4.967 4.468 3.932 1.00 0.00 C ATOM 850 NH1 ARG A 58 -6.029 4.650 4.726 1.00 0.00 N ATOM 851 NH2 ARG A 58 -4.883 3.368 3.175 1.00 0.00 N ATOM 0 H ARG A 58 -5.197 10.256 4.323 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.229 8.837 2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.704 6.957 2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.105 8.398 2.178 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -3.209 8.013 3.275 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.017 8.704 4.668 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.844 6.568 5.179 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.556 6.510 5.547 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.262 5.232 3.163 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.099 5.491 5.299 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.768 3.948 4.758 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.078 3.230 2.564 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.624 2.668 3.209 1.00 0.00 H new ATOM 865 N ASN A 59 -8.519 8.547 5.125 1.00 0.00 N ATOM 866 CA ASN A 59 -9.373 7.857 6.075 1.00 0.00 C ATOM 867 C ASN A 59 -9.750 6.487 5.502 1.00 0.00 C ATOM 868 O ASN A 59 -9.789 6.312 4.282 1.00 0.00 O ATOM 869 CB ASN A 59 -10.595 8.710 6.443 1.00 0.00 C ATOM 870 CG ASN A 59 -11.405 8.074 7.572 1.00 0.00 C ATOM 871 OD1 ASN A 59 -10.900 7.235 8.315 1.00 0.00 O ATOM 872 ND2 ASN A 59 -12.671 8.446 7.710 1.00 0.00 N ATOM 0 H ASN A 59 -8.931 9.380 4.704 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.835 7.695 7.009 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.268 9.705 6.745 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -11.229 8.836 5.566 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.246 8.034 8.444 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -13.069 9.144 7.082 1.00 0.00 H new ATOM 879 N LYS A 60 -9.986 5.522 6.393 1.00 0.00 N ATOM 880 CA LYS A 60 -10.238 4.115 6.113 1.00 0.00 C ATOM 881 C LYS A 60 -9.236 3.550 5.095 1.00 0.00 C ATOM 882 O LYS A 60 -8.173 3.059 5.474 1.00 0.00 O ATOM 883 CB LYS A 60 -11.713 3.892 5.722 1.00 0.00 C ATOM 884 CG LYS A 60 -12.724 4.534 6.686 1.00 0.00 C ATOM 885 CD LYS A 60 -12.557 4.146 8.163 1.00 0.00 C ATOM 886 CE LYS A 60 -12.697 2.637 8.391 1.00 0.00 C ATOM 887 NZ LYS A 60 -12.641 2.307 9.826 1.00 0.00 N ATOM 0 H LYS A 60 -10.007 5.720 7.393 1.00 0.00 H new ATOM 0 HA LYS A 60 -10.073 3.543 7.026 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -11.877 4.293 4.722 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.906 2.820 5.672 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -12.645 5.618 6.601 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.730 4.261 6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.578 4.474 8.513 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.302 4.671 8.760 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -13.641 2.289 7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.901 2.111 7.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.738 1.279 9.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.730 2.618 10.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.416 2.791 10.324 1.00 0.00 H new ATOM 901 N ASP A 61 -9.555 3.642 3.804 1.00 0.00 N ATOM 902 CA ASP A 61 -8.683 3.269 2.705 1.00 0.00 C ATOM 903 C ASP A 61 -8.784 4.351 1.637 1.00 0.00 C ATOM 904 O ASP A 61 -9.746 4.358 0.873 1.00 0.00 O ATOM 905 CB ASP A 61 -9.089 1.903 2.145 1.00 0.00 C ATOM 906 CG ASP A 61 -8.188 1.498 0.981 1.00 0.00 C ATOM 907 OD1 ASP A 61 -6.966 1.741 1.097 1.00 0.00 O ATOM 908 OD2 ASP A 61 -8.736 0.948 0.001 1.00 0.00 O ATOM 0 H ASP A 61 -10.461 3.991 3.490 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.652 3.186 3.048 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -9.031 1.152 2.933 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -10.126 1.936 1.812 1.00 0.00 H new ATOM 913 N ASP A 62 -7.806 5.261 1.612 1.00 0.00 N ATOM 914 CA ASP A 62 -7.734 6.405 0.706 1.00 0.00 C ATOM 915 C ASP A 62 -9.075 7.116 0.510 1.00 0.00 C ATOM 916 O ASP A 62 -9.338 7.652 -0.566 1.00 0.00 O ATOM 917 CB ASP A 62 -7.128 5.976 -0.640 1.00 0.00 C ATOM 918 CG ASP A 62 -5.677 5.518 -0.555 1.00 0.00 C ATOM 919 OD1 ASP A 62 -5.098 5.592 0.552 1.00 0.00 O ATOM 920 OD2 ASP A 62 -5.163 5.106 -1.617 1.00 0.00 O ATOM 0 H ASP A 62 -7.011 5.217 2.250 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.081 7.139 1.177 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -7.729 5.167 -1.055 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -7.193 6.811 -1.338 1.00 0.00 H new ATOM 925 N LYS A 63 -9.899 7.218 1.558 1.00 0.00 N ATOM 926 CA LYS A 63 -11.079 8.064 1.494 1.00 0.00 C ATOM 927 C LYS A 63 -10.601 9.503 1.667 1.00 0.00 C ATOM 928 O LYS A 63 -10.703 10.067 2.754 1.00 0.00 O ATOM 929 CB LYS A 63 -12.128 7.644 2.536 1.00 0.00 C ATOM 930 CG LYS A 63 -12.518 6.162 2.435 1.00 0.00 C ATOM 931 CD LYS A 63 -13.057 5.784 1.049 1.00 0.00 C ATOM 932 CE LYS A 63 -13.538 4.329 1.001 1.00 0.00 C ATOM 933 NZ LYS A 63 -12.455 3.387 1.331 1.00 0.00 N ATOM 0 H LYS A 63 -9.768 6.731 2.444 1.00 0.00 H new ATOM 0 HA LYS A 63 -11.587 7.963 0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.740 7.844 3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -13.020 8.258 2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.648 5.545 2.663 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -13.274 5.937 3.188 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.881 6.448 0.786 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.277 5.933 0.303 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.363 4.195 1.701 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.924 4.106 0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.555 2.527 0.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.536 3.832 1.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.508 3.136 2.339 1.00 0.00 H new ATOM 947 N CYS A 64 -10.020 10.062 0.601 1.00 0.00 N ATOM 948 CA CYS A 64 -9.385 11.373 0.600 1.00 0.00 C ATOM 949 C CYS A 64 -10.424 12.480 0.782 1.00 0.00 C ATOM 950 O CYS A 64 -10.778 13.166 -0.173 1.00 0.00 O ATOM 951 CB CYS A 64 -8.562 11.605 -0.678 1.00 0.00 C ATOM 952 SG CYS A 64 -7.166 10.495 -0.979 1.00 0.00 S ATOM 0 H CYS A 64 -9.980 9.598 -0.307 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.696 11.403 1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -9.237 11.537 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -8.182 12.626 -0.653 1.00 0.00 H new ATOM 957 N VAL A 65 -10.882 12.666 2.019 1.00 0.00 N ATOM 958 CA VAL A 65 -11.706 13.783 2.461 1.00 0.00 C ATOM 959 C VAL A 65 -11.006 14.459 3.643 1.00 0.00 C ATOM 960 O VAL A 65 -9.969 13.984 4.110 1.00 0.00 O ATOM 961 CB VAL A 65 -13.139 13.319 2.778 1.00 0.00 C ATOM 962 CG1 VAL A 65 -13.910 13.043 1.482 1.00 0.00 C ATOM 963 CG2 VAL A 65 -13.181 12.065 3.656 1.00 0.00 C ATOM 0 H VAL A 65 -10.678 12.010 2.773 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.814 14.521 1.666 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.606 14.132 3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -14.921 12.716 1.723 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.956 13.954 0.885 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -13.402 12.263 0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -14.218 11.787 3.845 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -12.673 11.246 3.146 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.681 12.267 4.603 1.00 0.00 H new ATOM 973 N SER A 66 -11.518 15.607 4.087 1.00 0.00 N ATOM 974 CA SER A 66 -10.851 16.450 5.062 1.00 0.00 C ATOM 975 C SER A 66 -10.918 15.864 6.475 1.00 0.00 C ATOM 976 O SER A 66 -11.721 14.973 6.761 1.00 0.00 O ATOM 977 CB SER A 66 -11.478 17.844 4.983 1.00 0.00 C ATOM 978 OG SER A 66 -12.886 17.721 4.866 1.00 0.00 O ATOM 0 H SER A 66 -12.416 15.976 3.773 1.00 0.00 H new ATOM 0 HA SER A 66 -9.788 16.511 4.830 1.00 0.00 H new ATOM 0 HB2 SER A 66 -11.225 18.420 5.873 1.00 0.00 H new ATOM 0 HB3 SER A 66 -11.077 18.387 4.127 1.00 0.00 H new ATOM 0 HG SER A 66 -13.289 18.613 4.817 1.00 0.00 H new ATOM 984 N ALA A 67 -10.072 16.401 7.364 1.00 0.00 N ATOM 985 CA ALA A 67 -9.975 15.998 8.763 1.00 0.00 C ATOM 986 C ALA A 67 -11.359 15.881 9.399 1.00 0.00 C ATOM 987 O ALA A 67 -11.624 14.940 10.135 1.00 0.00 O ATOM 988 CB ALA A 67 -9.113 16.997 9.541 1.00 0.00 C ATOM 0 H ALA A 67 -9.421 17.147 7.118 1.00 0.00 H new ATOM 0 HA ALA A 67 -9.503 15.016 8.803 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -9.048 16.686 10.584 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -8.113 17.029 9.108 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -9.564 17.988 9.485 1.00 0.00 H new ATOM 994 N GLU A 68 -12.245 16.821 9.073 1.00 0.00 N ATOM 995 CA GLU A 68 -13.643 16.855 9.481 1.00 0.00 C ATOM 996 C GLU A 68 -14.310 15.474 9.422 1.00 0.00 C ATOM 997 O GLU A 68 -15.017 15.085 10.351 1.00 0.00 O ATOM 998 CB GLU A 68 -14.407 17.865 8.608 1.00 0.00 C ATOM 999 CG GLU A 68 -13.651 19.186 8.375 1.00 0.00 C ATOM 1000 CD GLU A 68 -13.080 19.772 9.665 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -13.895 20.239 10.489 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -11.838 19.724 9.798 1.00 0.00 O ATOM 0 H GLU A 68 -11.992 17.617 8.488 1.00 0.00 H new ATOM 0 HA GLU A 68 -13.676 17.169 10.524 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.623 17.406 7.643 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -15.366 18.084 9.078 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -12.840 19.016 7.667 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -14.325 19.911 7.919 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.092 14.729 8.333 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.655 13.393 8.187 1.00 0.00 C ATOM 1011 C ASP A 69 -14.008 12.442 9.191 1.00 0.00 C ATOM 1012 O ASP A 69 -14.690 11.790 9.972 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.442 12.890 6.758 1.00 0.00 C ATOM 1014 CG ASP A 69 -14.884 11.436 6.619 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -16.112 11.213 6.609 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -13.981 10.573 6.527 1.00 0.00 O ATOM 0 H ASP A 69 -13.527 15.035 7.541 1.00 0.00 H new ATOM 0 HA ASP A 69 -15.726 13.432 8.386 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -15.004 13.513 6.062 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.390 12.981 6.490 1.00 0.00 H new ATOM 1021 N CYS A 70 -12.680 12.359 9.166 1.00 0.00 N ATOM 1022 CA CYS A 70 -11.908 11.508 10.065 1.00 0.00 C ATOM 1023 C CYS A 70 -12.325 11.716 11.534 1.00 0.00 C ATOM 1024 O CYS A 70 -12.637 10.763 12.249 1.00 0.00 O ATOM 1025 CB CYS A 70 -10.427 11.808 9.831 1.00 0.00 C ATOM 1026 SG CYS A 70 -9.343 11.263 11.152 1.00 0.00 S ATOM 0 H CYS A 70 -12.103 12.888 8.512 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.102 10.456 9.853 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.115 11.332 8.902 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -10.303 12.883 9.696 1.00 0.00 H new ATOM 1031 N GLU A 71 -12.399 12.981 11.956 1.00 0.00 N ATOM 1032 CA GLU A 71 -12.842 13.431 13.270 1.00 0.00 C ATOM 1033 C GLU A 71 -14.168 12.803 13.705 1.00 0.00 C ATOM 1034 O GLU A 71 -14.364 12.571 14.902 1.00 0.00 O ATOM 1035 CB GLU A 71 -12.962 14.960 13.256 1.00 0.00 C ATOM 1036 CG GLU A 71 -11.587 15.642 13.231 1.00 0.00 C ATOM 1037 CD GLU A 71 -11.671 17.110 12.823 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -12.770 17.689 12.967 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -10.624 17.629 12.381 1.00 0.00 O ATOM 0 H GLU A 71 -12.135 13.760 11.352 1.00 0.00 H new ATOM 0 HA GLU A 71 -12.097 13.108 13.998 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.537 15.271 12.384 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -13.514 15.289 14.136 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -11.130 15.568 14.218 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -10.935 15.112 12.537 1.00 0.00 H new ATOM 1046 N LEU A 72 -15.077 12.538 12.755 1.00 0.00 N ATOM 1047 CA LEU A 72 -16.373 11.937 13.009 1.00 0.00 C ATOM 1048 C LEU A 72 -16.237 10.653 13.832 1.00 0.00 C ATOM 1049 O LEU A 72 -17.118 10.340 14.626 1.00 0.00 O ATOM 1050 CB LEU A 72 -17.045 11.711 11.652 1.00 0.00 C ATOM 1051 CG LEU A 72 -18.571 11.666 11.601 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -19.180 10.386 12.182 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -19.233 12.912 12.202 1.00 0.00 C ATOM 0 H LEU A 72 -14.917 12.745 11.769 1.00 0.00 H new ATOM 0 HA LEU A 72 -16.998 12.595 13.612 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -16.713 12.502 10.980 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -16.670 10.771 11.247 1.00 0.00 H new ATOM 0 HG LEU A 72 -18.796 11.658 10.535 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -20.266 10.434 12.108 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -18.816 9.524 11.624 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -18.892 10.289 13.229 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -20.317 12.817 12.135 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -18.942 13.010 13.248 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -18.912 13.796 11.651 1.00 0.00 H new ATOM 1065 N ASP A 73 -15.108 9.941 13.688 1.00 0.00 N ATOM 1066 CA ASP A 73 -14.787 8.780 14.510 1.00 0.00 C ATOM 1067 C ASP A 73 -15.031 9.027 16.007 1.00 0.00 C ATOM 1068 O ASP A 73 -15.519 8.133 16.693 1.00 0.00 O ATOM 1069 CB ASP A 73 -13.333 8.363 14.258 1.00 0.00 C ATOM 1070 CG ASP A 73 -12.963 7.124 15.068 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -12.563 7.304 16.238 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -13.088 6.018 14.499 1.00 0.00 O ATOM 0 H ASP A 73 -14.394 10.161 12.993 1.00 0.00 H new ATOM 0 HA ASP A 73 -15.459 7.972 14.220 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -13.189 8.162 13.196 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -12.666 9.184 14.521 1.00 0.00 H new