USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 354 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 317 CYS SG : rot -104:sc= 2.07 USER MOD Set 1.2: A 319 HIS : no HE2:sc= -1.11 K(o=0.23,f=-0.52) USER MOD Set 1.3: A 336 CYS SG : rot 147:sc= 0.118 USER MOD Set 1.4: A 339 CYS SG : rot 163:sc= -0.14 USER MOD Set 1.5: A 341 GLN : amide:sc= -0.698 K(o=0.23,f=-7.4!) USER MOD Set 2.1: A 300 SER OG : rot 17:sc= 0.238 USER MOD Set 2.2: A 310 LYS NZ :NH3+ -170:sc= 0.594 (180deg=0.44) USER MOD Set 3.1: A 302 CYS SG : rot 163:sc= 1.08 USER MOD Set 3.2: A 305 CYS SG : rot -67:sc= 1.63 USER MOD Set 3.3: A 307 SER OG : rot 56:sc= 0.48 USER MOD Set 3.4: A 308 SER OG : rot 31:sc= 1.37 USER MOD Set 3.5: A 323 CYS SG : rot -173:sc= 1.4 USER MOD Set 3.6: A 326 CYS SG : rot 149:sc= 0.25 USER MOD Single : A 311 SER OG : rot 180:sc= 0 USER MOD Single : A 312 CYS SG : rot 13:sc= 0.0291 USER MOD Single : A 321 CYS SG : rot 90:sc= -0.392 USER MOD Single : A 322 SER OG : rot 180:sc= 0.0382 USER MOD Single : A 324 THR OG1 : rot 180:sc= 0.0942 USER MOD Single : A 327 TYR OH : rot 180:sc= 0 USER MOD Single : A 334 LYS NZ :NH3+ 175:sc= 0.389 (180deg=0.379) USER MOD Single : A 335 LYS NZ :NH3+ 133:sc= 0.736 (180deg=-1.27) USER MOD Single : A 344 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N SER A 300 16.106 12.328 -15.014 1.00 3.12 N ATOM 63 CA SER A 300 16.389 13.102 -13.839 1.00 12.04 C ATOM 64 C SER A 300 17.133 12.149 -12.943 1.00 55.23 C ATOM 65 O SER A 300 17.399 11.008 -13.335 1.00 3.53 O ATOM 66 CB SER A 300 15.108 13.589 -13.105 1.00 32.21 C ATOM 67 OG SER A 300 14.117 14.008 -14.060 1.00 2.40 O ATOM 0 HA SER A 300 16.942 14.004 -14.100 1.00 12.04 H new ATOM 0 HB2 SER A 300 14.709 12.787 -12.484 1.00 32.21 H new ATOM 0 HB3 SER A 300 15.354 14.416 -12.439 1.00 32.21 H new ATOM 0 HG SER A 300 14.344 13.652 -14.944 1.00 2.40 H new ATOM 73 N ALA A 301 17.486 12.578 -11.726 1.00 41.01 N ATOM 74 CA ALA A 301 18.230 11.727 -10.818 1.00 13.55 C ATOM 75 C ALA A 301 17.350 10.587 -10.376 1.00 40.31 C ATOM 76 O ALA A 301 16.215 10.795 -9.962 1.00 4.35 O ATOM 77 CB ALA A 301 18.713 12.462 -9.546 1.00 62.14 C ATOM 0 H ALA A 301 17.266 13.504 -11.358 1.00 41.01 H new ATOM 0 HA ALA A 301 19.108 11.385 -11.366 1.00 13.55 H new ATOM 0 HB1 ALA A 301 19.262 11.767 -8.911 1.00 62.14 H new ATOM 0 HB2 ALA A 301 19.365 13.288 -9.829 1.00 62.14 H new ATOM 0 HB3 ALA A 301 17.852 12.849 -9.001 1.00 62.14 H new ATOM 83 N CYS A 302 17.885 9.327 -10.492 1.00 65.22 N ATOM 84 CA CYS A 302 17.222 8.102 -10.008 1.00 52.23 C ATOM 85 C CYS A 302 16.882 8.360 -8.569 1.00 22.22 C ATOM 86 O CYS A 302 17.781 8.464 -7.763 1.00 13.50 O ATOM 87 CB CYS A 302 18.197 6.864 -10.084 1.00 40.05 C ATOM 88 SG CYS A 302 17.548 5.263 -9.419 1.00 41.41 S ATOM 0 H CYS A 302 18.790 9.150 -10.927 1.00 65.22 H new ATOM 0 HA CYS A 302 16.345 7.875 -10.615 1.00 52.23 H new ATOM 0 HB2 CYS A 302 18.476 6.713 -11.127 1.00 40.05 H new ATOM 0 HB3 CYS A 302 19.109 7.114 -9.543 1.00 40.05 H new ATOM 0 HG CYS A 302 18.281 4.282 -9.857 1.00 41.41 H new ATOM 93 N VAL A 303 15.573 8.300 -8.224 1.00 60.23 N ATOM 94 CA VAL A 303 15.075 8.788 -6.933 1.00 1.53 C ATOM 95 C VAL A 303 15.575 7.932 -5.789 1.00 55.21 C ATOM 96 O VAL A 303 15.552 8.340 -4.646 1.00 64.33 O ATOM 97 CB VAL A 303 13.557 8.828 -6.875 1.00 31.35 C ATOM 98 CG1 VAL A 303 13.050 9.754 -7.993 1.00 0.51 C ATOM 99 CG2 VAL A 303 12.981 7.398 -7.004 1.00 21.51 C ATOM 0 H VAL A 303 14.848 7.916 -8.830 1.00 60.23 H new ATOM 0 HA VAL A 303 15.458 9.803 -6.833 1.00 1.53 H new ATOM 0 HB VAL A 303 13.221 9.222 -5.916 1.00 31.35 H new ATOM 0 HG11 VAL A 303 11.961 9.794 -7.966 1.00 0.51 H new ATOM 0 HG12 VAL A 303 13.454 10.756 -7.847 1.00 0.51 H new ATOM 0 HG13 VAL A 303 13.375 9.369 -8.960 1.00 0.51 H new ATOM 0 HG21 VAL A 303 11.893 7.439 -6.961 1.00 21.51 H new ATOM 0 HG22 VAL A 303 13.291 6.965 -7.955 1.00 21.51 H new ATOM 0 HG23 VAL A 303 13.353 6.781 -6.186 1.00 21.51 H new ATOM 109 N VAL A 304 16.047 6.726 -6.089 1.00 52.44 N ATOM 110 CA VAL A 304 16.470 5.843 -5.036 1.00 52.14 C ATOM 111 C VAL A 304 17.940 6.088 -4.723 1.00 61.13 C ATOM 112 O VAL A 304 18.294 6.282 -3.575 1.00 1.01 O ATOM 113 CB VAL A 304 16.265 4.361 -5.373 1.00 44.11 C ATOM 114 CG1 VAL A 304 15.834 3.625 -4.092 1.00 12.12 C ATOM 115 CG2 VAL A 304 15.200 4.227 -6.490 1.00 53.52 C ATOM 0 H VAL A 304 16.141 6.354 -7.034 1.00 52.44 H new ATOM 0 HA VAL A 304 15.846 6.065 -4.170 1.00 52.14 H new ATOM 0 HB VAL A 304 17.190 3.916 -5.740 1.00 44.11 H new ATOM 0 HG11 VAL A 304 15.683 2.568 -4.313 1.00 12.12 H new ATOM 0 HG12 VAL A 304 16.610 3.730 -3.333 1.00 12.12 H new ATOM 0 HG13 VAL A 304 14.903 4.054 -3.721 1.00 12.12 H new ATOM 0 HG21 VAL A 304 15.054 3.174 -6.729 1.00 53.52 H new ATOM 0 HG22 VAL A 304 14.258 4.655 -6.148 1.00 53.52 H new ATOM 0 HG23 VAL A 304 15.537 4.758 -7.380 1.00 53.52 H new ATOM 125 N CYS A 305 18.823 6.115 -5.751 1.00 63.32 N ATOM 126 CA CYS A 305 20.265 6.179 -5.464 1.00 41.05 C ATOM 127 C CYS A 305 20.745 7.624 -5.471 1.00 43.21 C ATOM 128 O CYS A 305 21.582 8.003 -4.674 1.00 62.24 O ATOM 129 CB CYS A 305 21.144 5.292 -6.420 1.00 12.01 C ATOM 130 SG CYS A 305 20.954 5.684 -8.201 1.00 4.10 S ATOM 0 H CYS A 305 18.573 6.094 -6.740 1.00 63.32 H new ATOM 0 HA CYS A 305 20.395 5.757 -4.467 1.00 41.05 H new ATOM 0 HB2 CYS A 305 22.192 5.410 -6.144 1.00 12.01 H new ATOM 0 HB3 CYS A 305 20.888 4.244 -6.261 1.00 12.01 H new ATOM 0 HG CYS A 305 19.755 5.367 -8.589 1.00 4.10 H new ATOM 135 N LEU A 306 20.266 8.418 -6.477 1.00 53.52 N ATOM 136 CA LEU A 306 20.559 9.863 -6.605 1.00 3.23 C ATOM 137 C LEU A 306 21.924 10.020 -7.227 1.00 5.21 C ATOM 138 O LEU A 306 22.500 11.101 -7.211 1.00 41.44 O ATOM 139 CB LEU A 306 20.510 10.722 -5.287 1.00 40.53 C ATOM 140 CG LEU A 306 19.103 10.898 -4.666 1.00 54.35 C ATOM 141 CD1 LEU A 306 18.025 11.286 -5.685 1.00 61.24 C ATOM 142 CD2 LEU A 306 18.683 9.713 -3.792 1.00 13.34 C ATOM 0 H LEU A 306 19.664 8.062 -7.220 1.00 53.52 H new ATOM 0 HA LEU A 306 19.748 10.255 -7.219 1.00 3.23 H new ATOM 0 HB2 LEU A 306 21.161 10.258 -4.546 1.00 40.53 H new ATOM 0 HB3 LEU A 306 20.921 11.709 -5.500 1.00 40.53 H new ATOM 0 HG LEU A 306 19.195 11.754 -3.998 1.00 54.35 H new ATOM 0 HD11 LEU A 306 17.066 11.392 -5.178 1.00 61.24 H new ATOM 0 HD12 LEU A 306 18.293 12.232 -6.156 1.00 61.24 H new ATOM 0 HD13 LEU A 306 17.949 10.510 -6.447 1.00 61.24 H new ATOM 0 HD21 LEU A 306 17.688 9.895 -3.385 1.00 13.34 H new ATOM 0 HD22 LEU A 306 18.668 8.804 -4.394 1.00 13.34 H new ATOM 0 HD23 LEU A 306 19.393 9.595 -2.974 1.00 13.34 H new ATOM 154 N SER A 307 22.467 8.926 -7.777 1.00 32.34 N ATOM 155 CA SER A 307 23.767 8.958 -8.416 1.00 55.11 C ATOM 156 C SER A 307 23.540 8.844 -9.898 1.00 41.01 C ATOM 157 O SER A 307 24.009 9.664 -10.677 1.00 35.33 O ATOM 158 CB SER A 307 24.663 7.766 -7.972 1.00 0.31 C ATOM 159 OG SER A 307 23.876 6.801 -7.256 1.00 34.14 O ATOM 0 H SER A 307 22.016 8.011 -7.787 1.00 32.34 H new ATOM 0 HA SER A 307 24.273 9.883 -8.138 1.00 55.11 H new ATOM 0 HB2 SER A 307 25.121 7.299 -8.844 1.00 0.31 H new ATOM 0 HB3 SER A 307 25.475 8.126 -7.340 1.00 0.31 H new ATOM 0 HG SER A 307 23.123 6.514 -7.814 1.00 34.14 H new ATOM 165 N SER A 308 22.770 7.824 -10.306 1.00 61.13 N ATOM 166 CA SER A 308 22.548 7.575 -11.712 1.00 35.51 C ATOM 167 C SER A 308 21.275 8.238 -12.074 1.00 24.53 C ATOM 168 O SER A 308 20.418 8.479 -11.199 1.00 72.34 O ATOM 169 CB SER A 308 22.414 6.069 -12.076 1.00 4.12 C ATOM 170 OG SER A 308 21.944 5.301 -10.954 1.00 60.11 O ATOM 0 H SER A 308 22.301 7.172 -9.678 1.00 61.13 H new ATOM 0 HA SER A 308 23.415 7.956 -12.253 1.00 35.51 H new ATOM 0 HB2 SER A 308 21.725 5.955 -12.912 1.00 4.12 H new ATOM 0 HB3 SER A 308 23.380 5.684 -12.404 1.00 4.12 H new ATOM 0 HG SER A 308 21.362 5.859 -10.396 1.00 60.11 H new ATOM 176 N PHE A 309 21.089 8.491 -13.371 1.00 52.35 N ATOM 177 CA PHE A 309 19.868 9.061 -13.870 1.00 15.31 C ATOM 178 C PHE A 309 18.846 7.959 -13.874 1.00 53.04 C ATOM 179 O PHE A 309 19.163 6.773 -13.656 1.00 11.05 O ATOM 180 CB PHE A 309 19.976 9.580 -15.333 1.00 5.01 C ATOM 181 CG PHE A 309 20.959 10.700 -15.531 1.00 44.54 C ATOM 182 CD1 PHE A 309 20.734 11.940 -14.967 1.00 3.12 C ATOM 183 CD2 PHE A 309 22.101 10.512 -16.287 1.00 33.21 C ATOM 184 CE1 PHE A 309 21.629 12.963 -15.154 1.00 54.11 C ATOM 185 CE2 PHE A 309 22.993 11.538 -16.470 1.00 40.42 C ATOM 186 CZ PHE A 309 22.758 12.762 -15.903 1.00 60.35 C ATOM 0 H PHE A 309 21.787 8.302 -14.091 1.00 52.35 H new ATOM 0 HA PHE A 309 19.613 9.910 -13.235 1.00 15.31 H new ATOM 0 HB2 PHE A 309 20.258 8.749 -15.979 1.00 5.01 H new ATOM 0 HB3 PHE A 309 18.992 9.917 -15.658 1.00 5.01 H new ATOM 0 HD1 PHE A 309 19.847 12.106 -14.374 1.00 3.12 H new ATOM 0 HD2 PHE A 309 22.293 9.549 -16.737 1.00 33.21 H new ATOM 0 HE1 PHE A 309 21.443 13.929 -14.709 1.00 54.11 H new ATOM 0 HE2 PHE A 309 23.882 11.380 -17.062 1.00 40.42 H new ATOM 0 HZ PHE A 309 23.462 13.568 -16.046 1.00 60.35 H new ATOM 196 N LYS A 310 17.583 8.333 -14.017 1.00 32.30 N ATOM 197 CA LYS A 310 16.532 7.371 -14.139 1.00 34.31 C ATOM 198 C LYS A 310 16.437 6.986 -15.590 1.00 32.34 C ATOM 199 O LYS A 310 16.396 7.838 -16.457 1.00 3.50 O ATOM 200 CB LYS A 310 15.158 7.902 -13.673 1.00 2.30 C ATOM 201 CG LYS A 310 14.843 9.336 -14.130 1.00 31.25 C ATOM 202 CD LYS A 310 13.561 9.431 -14.945 1.00 21.25 C ATOM 203 CE LYS A 310 12.915 10.814 -14.923 1.00 52.41 C ATOM 204 NZ LYS A 310 12.454 11.136 -13.566 1.00 3.02 N ATOM 0 H LYS A 310 17.274 9.305 -14.050 1.00 32.30 H new ATOM 0 HA LYS A 310 16.774 6.525 -13.496 1.00 34.31 H new ATOM 0 HB2 LYS A 310 14.380 7.236 -14.045 1.00 2.30 H new ATOM 0 HB3 LYS A 310 15.117 7.863 -12.584 1.00 2.30 H new ATOM 0 HG2 LYS A 310 14.760 9.981 -13.255 1.00 31.25 H new ATOM 0 HG3 LYS A 310 15.675 9.713 -14.725 1.00 31.25 H new ATOM 0 HD2 LYS A 310 13.778 9.158 -15.978 1.00 21.25 H new ATOM 0 HD3 LYS A 310 12.846 8.701 -14.566 1.00 21.25 H new ATOM 0 HE2 LYS A 310 13.631 11.564 -15.259 1.00 52.41 H new ATOM 0 HE3 LYS A 310 12.075 10.842 -15.617 1.00 52.41 H new ATOM 0 HZ1 LYS A 310 11.870 11.996 -13.593 1.00 3.02 H new ATOM 0 HZ2 LYS A 310 11.890 10.345 -13.194 1.00 3.02 H new ATOM 0 HZ3 LYS A 310 13.276 11.295 -12.949 1.00 3.02 H new ATOM 218 N SER A 311 16.414 5.675 -15.862 1.00 11.14 N ATOM 219 CA SER A 311 16.335 5.172 -17.209 1.00 22.54 C ATOM 220 C SER A 311 15.336 4.045 -17.183 1.00 32.23 C ATOM 221 O SER A 311 15.497 3.045 -17.869 1.00 4.30 O ATOM 222 CB SER A 311 17.691 4.628 -17.756 1.00 2.43 C ATOM 223 OG SER A 311 18.791 5.412 -17.255 1.00 54.22 O ATOM 0 H SER A 311 16.450 4.949 -15.147 1.00 11.14 H new ATOM 0 HA SER A 311 16.049 5.991 -17.869 1.00 22.54 H new ATOM 0 HB2 SER A 311 17.816 3.586 -17.462 1.00 2.43 H new ATOM 0 HB3 SER A 311 17.686 4.653 -18.846 1.00 2.43 H new ATOM 0 HG SER A 311 19.634 5.056 -17.607 1.00 54.22 H new ATOM 229 N CYS A 312 14.273 4.189 -16.367 1.00 60.44 N ATOM 230 CA CYS A 312 13.284 3.139 -16.266 1.00 23.43 C ATOM 231 C CYS A 312 11.967 3.772 -15.969 1.00 41.45 C ATOM 232 O CYS A 312 11.804 4.510 -14.948 1.00 72.14 O ATOM 233 CB CYS A 312 13.555 2.103 -15.143 1.00 35.42 C ATOM 234 SG CYS A 312 14.891 0.942 -15.552 1.00 32.40 S ATOM 0 H CYS A 312 14.094 5.009 -15.787 1.00 60.44 H new ATOM 0 HA CYS A 312 13.311 2.602 -17.214 1.00 23.43 H new ATOM 0 HB2 CYS A 312 13.809 2.631 -14.224 1.00 35.42 H new ATOM 0 HB3 CYS A 312 12.641 1.542 -14.946 1.00 35.42 H new ATOM 0 HG CYS A 312 15.537 1.374 -16.594 1.00 32.40 H new ATOM 240 N VAL A 313 10.997 3.496 -16.871 1.00 23.14 N ATOM 241 CA VAL A 313 9.646 3.924 -16.723 1.00 42.01 C ATOM 242 C VAL A 313 8.967 2.729 -16.137 1.00 22.21 C ATOM 243 O VAL A 313 9.142 1.613 -16.621 1.00 72.23 O ATOM 244 CB VAL A 313 8.943 4.239 -18.052 1.00 21.50 C ATOM 245 CG1 VAL A 313 7.578 4.903 -17.764 1.00 43.32 C ATOM 246 CG2 VAL A 313 9.840 5.134 -18.937 1.00 23.42 C ATOM 0 H VAL A 313 11.165 2.961 -17.723 1.00 23.14 H new ATOM 0 HA VAL A 313 9.609 4.840 -16.133 1.00 42.01 H new ATOM 0 HB VAL A 313 8.765 3.315 -18.603 1.00 21.50 H new ATOM 0 HG11 VAL A 313 7.077 5.128 -18.706 1.00 43.32 H new ATOM 0 HG12 VAL A 313 6.960 4.224 -17.177 1.00 43.32 H new ATOM 0 HG13 VAL A 313 7.733 5.826 -17.206 1.00 43.32 H new ATOM 0 HG21 VAL A 313 9.328 5.348 -19.875 1.00 23.42 H new ATOM 0 HG22 VAL A 313 10.049 6.068 -18.416 1.00 23.42 H new ATOM 0 HG23 VAL A 313 10.777 4.617 -19.145 1.00 23.42 H new ATOM 256 N PHE A 314 8.218 2.918 -15.070 1.00 53.34 N ATOM 257 CA PHE A 314 7.524 1.817 -14.476 1.00 71.45 C ATOM 258 C PHE A 314 6.149 1.821 -15.043 1.00 24.23 C ATOM 259 O PHE A 314 5.378 2.804 -14.854 1.00 41.12 O ATOM 260 CB PHE A 314 7.441 1.900 -12.940 1.00 11.23 C ATOM 261 CG PHE A 314 8.757 1.642 -12.246 1.00 73.15 C ATOM 262 CD1 PHE A 314 9.130 2.384 -11.142 1.00 13.03 C ATOM 263 CD2 PHE A 314 9.613 0.643 -12.696 1.00 54.02 C ATOM 264 CE1 PHE A 314 10.323 2.130 -10.508 1.00 25.54 C ATOM 265 CE2 PHE A 314 10.798 0.403 -12.061 1.00 54.21 C ATOM 266 CZ PHE A 314 11.153 1.141 -10.970 1.00 0.53 C ATOM 0 H PHE A 314 8.081 3.817 -14.608 1.00 53.34 H new ATOM 0 HA PHE A 314 8.071 0.901 -14.699 1.00 71.45 H new ATOM 0 HB2 PHE A 314 7.079 2.889 -12.657 1.00 11.23 H new ATOM 0 HB3 PHE A 314 6.706 1.178 -12.585 1.00 11.23 H new ATOM 0 HD1 PHE A 314 8.482 3.166 -10.776 1.00 13.03 H new ATOM 0 HD2 PHE A 314 9.338 0.051 -13.556 1.00 54.02 H new ATOM 0 HE1 PHE A 314 10.607 2.711 -9.643 1.00 25.54 H new ATOM 0 HE2 PHE A 314 11.456 -0.373 -12.424 1.00 54.21 H new ATOM 0 HZ PHE A 314 12.090 0.946 -10.469 1.00 0.53 H new ATOM 276 N LEU A 315 5.775 0.709 -15.737 1.00 41.41 N ATOM 277 CA LEU A 315 4.470 0.632 -16.331 1.00 40.44 C ATOM 278 C LEU A 315 3.569 0.281 -15.210 1.00 63.54 C ATOM 279 O LEU A 315 3.562 -0.844 -14.706 1.00 3.15 O ATOM 280 CB LEU A 315 4.373 -0.521 -17.368 1.00 75.44 C ATOM 281 CG LEU A 315 3.396 -0.273 -18.534 1.00 13.32 C ATOM 282 CD1 LEU A 315 3.686 -1.203 -19.718 1.00 22.15 C ATOM 283 CD2 LEU A 315 1.925 -0.365 -18.092 1.00 54.14 C ATOM 0 H LEU A 315 6.364 -0.111 -15.880 1.00 41.41 H new ATOM 0 HA LEU A 315 4.230 1.566 -16.839 1.00 40.44 H new ATOM 0 HB2 LEU A 315 5.366 -0.703 -17.779 1.00 75.44 H new ATOM 0 HB3 LEU A 315 4.071 -1.431 -16.849 1.00 75.44 H new ATOM 0 HG LEU A 315 3.561 0.751 -18.870 1.00 13.32 H new ATOM 0 HD11 LEU A 315 2.978 -1.000 -20.522 1.00 22.15 H new ATOM 0 HD12 LEU A 315 4.701 -1.030 -20.076 1.00 22.15 H new ATOM 0 HD13 LEU A 315 3.585 -2.240 -19.399 1.00 22.15 H new ATOM 0 HD21 LEU A 315 1.276 -0.183 -18.948 1.00 54.14 H new ATOM 0 HD22 LEU A 315 1.727 -1.359 -17.691 1.00 54.14 H new ATOM 0 HD23 LEU A 315 1.729 0.382 -17.323 1.00 54.14 H new ATOM 295 N GLU A 316 2.960 1.283 -14.676 1.00 75.43 N ATOM 296 CA GLU A 316 1.903 1.149 -13.765 1.00 15.30 C ATOM 297 C GLU A 316 1.016 2.282 -14.090 1.00 13.31 C ATOM 298 O GLU A 316 -0.134 2.176 -14.475 1.00 42.02 O ATOM 299 CB GLU A 316 2.334 1.184 -12.285 1.00 32.43 C ATOM 300 CG GLU A 316 3.870 1.263 -12.099 1.00 3.53 C ATOM 301 CD GLU A 316 4.197 1.773 -10.718 1.00 41.11 C ATOM 302 OE1 GLU A 316 5.325 1.582 -10.280 1.00 20.13 O ATOM 303 OE2 GLU A 316 3.355 2.492 -10.118 1.00 71.34 O ATOM 0 H GLU A 316 3.203 2.253 -14.878 1.00 75.43 H new ATOM 0 HA GLU A 316 1.427 0.173 -13.864 1.00 15.30 H new ATOM 0 HB2 GLU A 316 1.871 2.042 -11.799 1.00 32.43 H new ATOM 0 HB3 GLU A 316 1.959 0.292 -11.783 1.00 32.43 H new ATOM 0 HG2 GLU A 316 4.314 0.278 -12.246 1.00 3.53 H new ATOM 0 HG3 GLU A 316 4.302 1.923 -12.851 1.00 3.53 H new ATOM 310 N CYS A 317 1.668 3.438 -13.839 1.00 53.42 N ATOM 311 CA CYS A 317 1.136 4.781 -13.871 1.00 43.05 C ATOM 312 C CYS A 317 1.979 5.582 -14.861 1.00 2.30 C ATOM 313 O CYS A 317 1.639 6.714 -15.195 1.00 52.42 O ATOM 314 CB CYS A 317 1.393 5.438 -12.480 1.00 31.35 C ATOM 315 SG CYS A 317 3.003 4.799 -11.834 1.00 24.30 S ATOM 0 H CYS A 317 2.657 3.435 -13.591 1.00 53.42 H new ATOM 0 HA CYS A 317 0.077 4.765 -14.130 1.00 43.05 H new ATOM 0 HB2 CYS A 317 1.423 6.524 -12.571 1.00 31.35 H new ATOM 0 HB3 CYS A 317 0.584 5.198 -11.790 1.00 31.35 H new ATOM 0 HG CYS A 317 2.779 3.920 -10.903 1.00 24.30 H new ATOM 320 N GLY A 318 3.139 5.017 -15.334 1.00 52.45 N ATOM 321 CA GLY A 318 3.995 5.757 -16.250 1.00 33.10 C ATOM 322 C GLY A 318 4.951 6.634 -15.487 1.00 72.43 C ATOM 323 O GLY A 318 5.423 7.628 -16.017 1.00 4.22 O ATOM 0 H GLY A 318 3.471 4.084 -15.091 1.00 52.45 H new ATOM 0 HA2 GLY A 318 4.552 5.062 -16.878 1.00 33.10 H new ATOM 0 HA3 GLY A 318 3.384 6.368 -16.915 1.00 33.10 H new ATOM 327 N HIS A 319 5.270 6.298 -14.209 1.00 34.30 N ATOM 328 CA HIS A 319 6.218 7.124 -13.453 1.00 21.20 C ATOM 329 C HIS A 319 7.580 6.686 -13.904 1.00 62.21 C ATOM 330 O HIS A 319 7.848 5.487 -13.956 1.00 54.24 O ATOM 331 CB HIS A 319 6.132 6.951 -11.899 1.00 11.44 C ATOM 332 CG HIS A 319 5.397 8.081 -11.136 1.00 55.21 C ATOM 333 ND1 HIS A 319 4.467 7.768 -10.134 1.00 71.11 N ATOM 334 CD2 HIS A 319 5.493 9.435 -11.259 1.00 41.04 C ATOM 335 CE1 HIS A 319 4.028 8.919 -9.689 1.00 32.43 C ATOM 336 NE2 HIS A 319 4.615 9.961 -10.332 1.00 24.34 N ATOM 0 H HIS A 319 4.897 5.493 -13.707 1.00 34.30 H new ATOM 0 HA HIS A 319 5.993 8.173 -13.645 1.00 21.20 H new ATOM 0 HB2 HIS A 319 5.631 6.007 -11.684 1.00 11.44 H new ATOM 0 HB3 HIS A 319 7.145 6.871 -11.504 1.00 11.44 H new ATOM 0 HD1 HIS A 319 4.190 6.838 -9.818 1.00 71.11 H new ATOM 0 HD2 HIS A 319 6.126 9.984 -11.941 1.00 41.04 H new ATOM 0 HE1 HIS A 319 3.290 9.026 -8.907 1.00 32.43 H new ATOM 344 N VAL A 320 8.467 7.639 -14.168 1.00 23.20 N ATOM 345 CA VAL A 320 9.801 7.334 -14.625 1.00 11.20 C ATOM 346 C VAL A 320 10.638 7.767 -13.481 1.00 73.52 C ATOM 347 O VAL A 320 10.620 8.947 -13.133 1.00 5.12 O ATOM 348 CB VAL A 320 10.200 8.129 -15.870 1.00 73.32 C ATOM 349 CG1 VAL A 320 11.328 7.384 -16.604 1.00 52.12 C ATOM 350 CG2 VAL A 320 8.949 8.311 -16.762 1.00 42.11 C ATOM 0 H VAL A 320 8.275 8.636 -14.069 1.00 23.20 H new ATOM 0 HA VAL A 320 9.903 6.286 -14.907 1.00 11.20 H new ATOM 0 HB VAL A 320 10.575 9.117 -15.602 1.00 73.32 H new ATOM 0 HG11 VAL A 320 11.617 7.946 -17.492 1.00 52.12 H new ATOM 0 HG12 VAL A 320 12.188 7.284 -15.942 1.00 52.12 H new ATOM 0 HG13 VAL A 320 10.979 6.394 -16.898 1.00 52.12 H new ATOM 0 HG21 VAL A 320 9.218 8.876 -17.654 1.00 42.11 H new ATOM 0 HG22 VAL A 320 8.565 7.334 -17.054 1.00 42.11 H new ATOM 0 HG23 VAL A 320 8.182 8.851 -16.207 1.00 42.11 H new ATOM 360 N CYS A 321 11.344 6.836 -12.791 1.00 65.43 N ATOM 361 CA CYS A 321 12.035 7.307 -11.589 1.00 0.22 C ATOM 362 C CYS A 321 13.220 6.446 -11.220 1.00 51.53 C ATOM 363 O CYS A 321 14.069 6.878 -10.415 1.00 51.33 O ATOM 364 CB CYS A 321 11.089 7.387 -10.354 1.00 24.13 C ATOM 365 SG CYS A 321 9.692 6.202 -10.446 1.00 22.10 S ATOM 0 H CYS A 321 11.441 5.848 -13.024 1.00 65.43 H new ATOM 0 HA CYS A 321 12.386 8.307 -11.846 1.00 0.22 H new ATOM 0 HB2 CYS A 321 11.664 7.193 -9.449 1.00 24.13 H new ATOM 0 HB3 CYS A 321 10.695 8.400 -10.270 1.00 24.13 H new ATOM 0 HG CYS A 321 10.040 5.077 -9.896 1.00 22.10 H new ATOM 371 N SER A 322 13.356 5.225 -11.762 1.00 34.11 N ATOM 372 CA SER A 322 14.425 4.372 -11.279 1.00 22.42 C ATOM 373 C SER A 322 15.444 4.209 -12.343 1.00 62.14 C ATOM 374 O SER A 322 15.295 4.673 -13.442 1.00 5.32 O ATOM 375 CB SER A 322 13.963 2.973 -10.800 1.00 51.01 C ATOM 376 OG SER A 322 14.842 2.479 -9.758 1.00 44.43 O ATOM 0 H SER A 322 12.767 4.831 -12.496 1.00 34.11 H new ATOM 0 HA SER A 322 14.836 4.874 -10.403 1.00 22.42 H new ATOM 0 HB2 SER A 322 12.941 3.029 -10.426 1.00 51.01 H new ATOM 0 HB3 SER A 322 13.957 2.278 -11.640 1.00 51.01 H new ATOM 0 HG SER A 322 14.537 1.595 -9.464 1.00 44.43 H new ATOM 382 N CYS A 323 16.518 3.502 -11.985 1.00 5.25 N ATOM 383 CA CYS A 323 17.623 3.259 -12.870 1.00 1.21 C ATOM 384 C CYS A 323 17.680 1.783 -12.888 1.00 1.33 C ATOM 385 O CYS A 323 17.354 1.169 -11.857 1.00 5.33 O ATOM 386 CB CYS A 323 19.010 3.913 -12.396 1.00 11.13 C ATOM 387 SG CYS A 323 19.979 2.994 -11.137 1.00 60.31 S ATOM 0 H CYS A 323 16.631 3.085 -11.061 1.00 5.25 H new ATOM 0 HA CYS A 323 17.478 3.718 -13.848 1.00 1.21 H new ATOM 0 HB2 CYS A 323 19.639 4.047 -13.276 1.00 11.13 H new ATOM 0 HB3 CYS A 323 18.798 4.907 -12.001 1.00 11.13 H new ATOM 0 HG CYS A 323 20.988 3.718 -10.753 1.00 60.31 H new ATOM 392 N THR A 324 18.090 1.184 -14.014 1.00 73.12 N ATOM 393 CA THR A 324 18.014 -0.258 -14.229 1.00 14.10 C ATOM 394 C THR A 324 18.644 -1.022 -13.093 1.00 0.50 C ATOM 395 O THR A 324 17.997 -1.863 -12.480 1.00 11.40 O ATOM 396 CB THR A 324 18.663 -0.695 -15.525 1.00 24.21 C ATOM 397 OG1 THR A 324 18.695 0.392 -16.458 1.00 40.33 O ATOM 398 CG2 THR A 324 17.876 -1.882 -16.105 1.00 22.34 C ATOM 0 H THR A 324 18.486 1.694 -14.804 1.00 73.12 H new ATOM 0 HA THR A 324 16.949 -0.486 -14.282 1.00 14.10 H new ATOM 0 HB THR A 324 19.691 -1.003 -15.332 1.00 24.21 H new ATOM 0 HG1 THR A 324 19.119 0.096 -17.291 1.00 40.33 H new ATOM 0 HG21 THR A 324 18.337 -2.203 -17.039 1.00 22.34 H new ATOM 0 HG22 THR A 324 17.886 -2.707 -15.393 1.00 22.34 H new ATOM 0 HG23 THR A 324 16.846 -1.578 -16.294 1.00 22.34 H new ATOM 406 N GLU A 325 19.893 -0.673 -12.733 1.00 32.31 N ATOM 407 CA GLU A 325 20.644 -1.442 -11.749 1.00 3.13 C ATOM 408 C GLU A 325 19.974 -1.386 -10.399 1.00 73.11 C ATOM 409 O GLU A 325 20.054 -2.312 -9.638 1.00 53.33 O ATOM 410 CB GLU A 325 22.072 -0.939 -11.579 1.00 13.20 C ATOM 411 CG GLU A 325 22.845 -0.851 -12.916 1.00 20.24 C ATOM 412 CD GLU A 325 23.053 0.614 -13.253 1.00 23.20 C ATOM 413 OE1 GLU A 325 22.013 1.337 -13.387 1.00 0.43 O ATOM 414 OE2 GLU A 325 24.240 1.055 -13.325 1.00 1.21 O ATOM 0 H GLU A 325 20.392 0.132 -13.111 1.00 32.31 H new ATOM 0 HA GLU A 325 20.669 -2.464 -12.127 1.00 3.13 H new ATOM 0 HB2 GLU A 325 22.051 0.046 -11.112 1.00 13.20 H new ATOM 0 HB3 GLU A 325 22.607 -1.603 -10.900 1.00 13.20 H new ATOM 0 HG2 GLU A 325 23.805 -1.361 -12.834 1.00 20.24 H new ATOM 0 HG3 GLU A 325 22.287 -1.347 -13.710 1.00 20.24 H new ATOM 421 N CYS A 326 19.289 -0.280 -10.098 1.00 11.31 N ATOM 422 CA CYS A 326 18.621 -0.141 -8.792 1.00 73.35 C ATOM 423 C CYS A 326 17.510 -1.154 -8.733 1.00 74.41 C ATOM 424 O CYS A 326 17.321 -1.824 -7.731 1.00 34.23 O ATOM 425 CB CYS A 326 17.946 1.248 -8.576 1.00 12.13 C ATOM 426 SG CYS A 326 18.869 2.387 -7.515 1.00 12.13 S ATOM 0 H CYS A 326 19.180 0.519 -10.722 1.00 11.31 H new ATOM 0 HA CYS A 326 19.391 -0.273 -8.032 1.00 73.35 H new ATOM 0 HB2 CYS A 326 17.798 1.719 -9.548 1.00 12.13 H new ATOM 0 HB3 CYS A 326 16.958 1.092 -8.144 1.00 12.13 H new ATOM 0 HG CYS A 326 18.651 3.610 -7.898 1.00 12.13 H new ATOM 431 N TYR A 327 16.738 -1.240 -9.833 1.00 1.14 N ATOM 432 CA TYR A 327 15.562 -2.076 -9.879 1.00 53.51 C ATOM 433 C TYR A 327 15.993 -3.511 -9.773 1.00 40.03 C ATOM 434 O TYR A 327 15.741 -4.174 -8.777 1.00 65.21 O ATOM 435 CB TYR A 327 14.775 -1.861 -11.223 1.00 2.03 C ATOM 436 CG TYR A 327 13.614 -2.790 -11.505 1.00 15.30 C ATOM 437 CD1 TYR A 327 12.351 -2.515 -11.023 1.00 15.14 C ATOM 438 CD2 TYR A 327 13.792 -3.920 -12.282 1.00 22.40 C ATOM 439 CE1 TYR A 327 11.297 -3.348 -11.311 1.00 25.31 C ATOM 440 CE2 TYR A 327 12.740 -4.748 -12.560 1.00 42.42 C ATOM 441 CZ TYR A 327 11.493 -4.464 -12.077 1.00 12.12 C ATOM 442 OH TYR A 327 10.415 -5.317 -12.382 1.00 32.23 O ATOM 0 H TYR A 327 16.924 -0.731 -10.697 1.00 1.14 H new ATOM 0 HA TYR A 327 14.902 -1.813 -9.053 1.00 53.51 H new ATOM 0 HB2 TYR A 327 14.398 -0.838 -11.233 1.00 2.03 H new ATOM 0 HB3 TYR A 327 15.484 -1.948 -12.046 1.00 2.03 H new ATOM 0 HD1 TYR A 327 12.189 -1.638 -10.414 1.00 15.14 H new ATOM 0 HD2 TYR A 327 14.772 -4.151 -12.673 1.00 22.40 H new ATOM 0 HE1 TYR A 327 10.312 -3.121 -10.932 1.00 25.31 H new ATOM 0 HE2 TYR A 327 12.895 -5.630 -13.164 1.00 42.42 H new ATOM 0 HH TYR A 327 10.733 -6.060 -12.936 1.00 32.23 H new ATOM 452 N ARG A 328 16.790 -3.956 -10.762 1.00 14.23 N ATOM 453 CA ARG A 328 17.114 -5.359 -10.909 1.00 1.44 C ATOM 454 C ARG A 328 17.905 -5.866 -9.742 1.00 2.01 C ATOM 455 O ARG A 328 17.871 -7.057 -9.438 1.00 33.14 O ATOM 456 CB ARG A 328 17.879 -5.674 -12.196 1.00 60.12 C ATOM 457 CG ARG A 328 19.090 -4.770 -12.439 1.00 4.13 C ATOM 458 CD ARG A 328 20.289 -5.522 -12.993 1.00 42.02 C ATOM 459 NE ARG A 328 19.970 -5.856 -14.415 1.00 74.14 N ATOM 460 CZ ARG A 328 20.909 -6.420 -15.227 1.00 61.41 C ATOM 461 NH1 ARG A 328 22.151 -6.728 -14.734 1.00 40.03 N ATOM 462 NH2 ARG A 328 20.609 -6.670 -16.544 1.00 74.14 N ATOM 0 H ARG A 328 17.215 -3.351 -11.465 1.00 14.23 H new ATOM 0 HA ARG A 328 16.151 -5.868 -10.956 1.00 1.44 H new ATOM 0 HB2 ARG A 328 18.214 -6.711 -12.163 1.00 60.12 H new ATOM 0 HB3 ARG A 328 17.198 -5.586 -13.042 1.00 60.12 H new ATOM 0 HG2 ARG A 328 18.812 -3.978 -13.134 1.00 4.13 H new ATOM 0 HG3 ARG A 328 19.371 -4.288 -11.502 1.00 4.13 H new ATOM 0 HD2 ARG A 328 21.190 -4.912 -12.932 1.00 42.02 H new ATOM 0 HD3 ARG A 328 20.478 -6.427 -12.416 1.00 42.02 H new ATOM 0 HE ARG A 328 19.039 -5.660 -14.782 1.00 74.14 H new ATOM 0 HH11 ARG A 328 22.374 -6.535 -13.758 1.00 40.03 H new ATOM 0 HH12 ARG A 328 22.851 -7.150 -15.344 1.00 40.03 H new ATOM 0 HH21 ARG A 328 19.687 -6.434 -16.911 1.00 74.14 H new ATOM 0 HH22 ARG A 328 21.308 -7.092 -17.155 1.00 74.14 H new ATOM 476 N ALA A 329 18.635 -4.978 -9.069 1.00 34.12 N ATOM 477 CA ALA A 329 19.446 -5.394 -7.960 1.00 32.33 C ATOM 478 C ALA A 329 18.552 -5.688 -6.811 1.00 20.24 C ATOM 479 O ALA A 329 18.698 -6.703 -6.165 1.00 24.43 O ATOM 480 CB ALA A 329 20.445 -4.323 -7.489 1.00 35.35 C ATOM 0 H ALA A 329 18.672 -3.981 -9.280 1.00 34.12 H new ATOM 0 HA ALA A 329 20.015 -6.260 -8.298 1.00 32.33 H new ATOM 0 HB1 ALA A 329 21.022 -4.709 -6.649 1.00 35.35 H new ATOM 0 HB2 ALA A 329 21.119 -4.070 -8.307 1.00 35.35 H new ATOM 0 HB3 ALA A 329 19.902 -3.431 -7.177 1.00 35.35 H new ATOM 486 N LEU A 330 17.660 -4.746 -6.496 1.00 55.31 N ATOM 487 CA LEU A 330 16.793 -4.857 -5.326 1.00 12.04 C ATOM 488 C LEU A 330 15.712 -5.850 -5.613 1.00 34.21 C ATOM 489 O LEU A 330 14.890 -5.595 -6.467 1.00 64.45 O ATOM 490 CB LEU A 330 16.102 -3.500 -5.026 1.00 2.21 C ATOM 491 CG LEU A 330 15.085 -3.517 -3.873 1.00 11.05 C ATOM 492 CD1 LEU A 330 15.648 -4.136 -2.583 1.00 21.32 C ATOM 493 CD2 LEU A 330 14.506 -2.124 -3.621 1.00 35.24 C ATOM 0 H LEU A 330 17.521 -3.894 -7.040 1.00 55.31 H new ATOM 0 HA LEU A 330 17.404 -5.161 -4.476 1.00 12.04 H new ATOM 0 HB2 LEU A 330 16.872 -2.763 -4.798 1.00 2.21 H new ATOM 0 HB3 LEU A 330 15.595 -3.162 -5.930 1.00 2.21 H new ATOM 0 HG LEU A 330 14.271 -4.168 -4.191 1.00 11.05 H new ATOM 0 HD11 LEU A 330 14.883 -4.119 -1.807 1.00 21.32 H new ATOM 0 HD12 LEU A 330 15.948 -5.166 -2.774 1.00 21.32 H new ATOM 0 HD13 LEU A 330 16.513 -3.562 -2.252 1.00 21.32 H new ATOM 0 HD21 LEU A 330 13.791 -2.170 -2.800 1.00 35.24 H new ATOM 0 HD22 LEU A 330 15.311 -1.437 -3.362 1.00 35.24 H new ATOM 0 HD23 LEU A 330 14.003 -1.771 -4.521 1.00 35.24 H new ATOM 505 N PRO A 331 15.667 -7.023 -4.961 1.00 43.45 N ATOM 506 CA PRO A 331 14.514 -7.845 -5.150 1.00 14.23 C ATOM 507 C PRO A 331 13.517 -7.679 -4.032 1.00 32.41 C ATOM 508 O PRO A 331 13.776 -8.022 -2.874 1.00 72.24 O ATOM 509 CB PRO A 331 15.126 -9.262 -5.101 1.00 20.10 C ATOM 510 CG PRO A 331 16.398 -9.123 -4.216 1.00 42.23 C ATOM 511 CD PRO A 331 16.636 -7.608 -4.038 1.00 11.40 C ATOM 0 HA PRO A 331 13.967 -7.611 -6.064 1.00 14.23 H new ATOM 0 HB2 PRO A 331 14.425 -9.980 -4.674 1.00 20.10 H new ATOM 0 HB3 PRO A 331 15.378 -9.618 -6.100 1.00 20.10 H new ATOM 0 HG2 PRO A 331 16.256 -9.611 -3.252 1.00 42.23 H new ATOM 0 HG3 PRO A 331 17.256 -9.599 -4.691 1.00 42.23 H new ATOM 0 HD2 PRO A 331 16.462 -7.288 -3.011 1.00 11.40 H new ATOM 0 HD3 PRO A 331 17.658 -7.326 -4.291 1.00 11.40 H new ATOM 519 N GLU A 332 12.378 -7.135 -4.368 1.00 4.04 N ATOM 520 CA GLU A 332 11.193 -7.154 -3.568 1.00 11.33 C ATOM 521 C GLU A 332 10.175 -7.121 -4.625 1.00 1.43 C ATOM 522 O GLU A 332 10.537 -7.018 -5.799 1.00 51.41 O ATOM 523 CB GLU A 332 11.007 -5.921 -2.609 1.00 42.54 C ATOM 524 CG GLU A 332 11.805 -4.662 -3.008 1.00 31.41 C ATOM 525 CD GLU A 332 11.048 -3.424 -2.519 1.00 12.14 C ATOM 526 OE1 GLU A 332 10.550 -3.450 -1.353 1.00 22.30 O ATOM 527 OE2 GLU A 332 10.960 -2.433 -3.296 1.00 13.13 O ATOM 0 H GLU A 332 12.250 -6.643 -5.252 1.00 4.04 H new ATOM 0 HA GLU A 332 11.176 -7.998 -2.878 1.00 11.33 H new ATOM 0 HB2 GLU A 332 9.948 -5.665 -2.571 1.00 42.54 H new ATOM 0 HB3 GLU A 332 11.300 -6.215 -1.601 1.00 42.54 H new ATOM 0 HG2 GLU A 332 12.802 -4.692 -2.569 1.00 31.41 H new ATOM 0 HG3 GLU A 332 11.933 -4.623 -4.090 1.00 31.41 H new ATOM 534 N PRO A 333 8.903 -7.190 -4.309 1.00 43.41 N ATOM 535 CA PRO A 333 7.959 -6.649 -5.251 1.00 0.21 C ATOM 536 C PRO A 333 8.106 -5.162 -5.105 1.00 55.03 C ATOM 537 O PRO A 333 7.931 -4.630 -4.007 1.00 73.34 O ATOM 538 CB PRO A 333 6.578 -7.110 -4.751 1.00 53.41 C ATOM 539 CG PRO A 333 6.794 -7.559 -3.293 1.00 33.34 C ATOM 540 CD PRO A 333 8.296 -7.849 -3.143 1.00 61.22 C ATOM 0 HA PRO A 333 8.097 -6.953 -6.289 1.00 0.21 H new ATOM 0 HB2 PRO A 333 5.850 -6.301 -4.808 1.00 53.41 H new ATOM 0 HB3 PRO A 333 6.194 -7.928 -5.360 1.00 53.41 H new ATOM 0 HG2 PRO A 333 6.478 -6.782 -2.597 1.00 33.34 H new ATOM 0 HG3 PRO A 333 6.203 -8.447 -3.069 1.00 33.34 H new ATOM 0 HD2 PRO A 333 8.689 -7.448 -2.209 1.00 61.22 H new ATOM 0 HD3 PRO A 333 8.497 -8.920 -3.140 1.00 61.22 H new ATOM 548 N LYS A 334 8.452 -4.461 -6.172 1.00 63.34 N ATOM 549 CA LYS A 334 8.782 -3.081 -6.006 1.00 42.33 C ATOM 550 C LYS A 334 7.579 -2.265 -6.187 1.00 74.32 C ATOM 551 O LYS A 334 6.705 -2.572 -7.013 1.00 41.42 O ATOM 552 CB LYS A 334 9.884 -2.600 -6.958 1.00 1.23 C ATOM 553 CG LYS A 334 11.273 -3.062 -6.519 1.00 33.31 C ATOM 554 CD LYS A 334 12.120 -3.589 -7.658 1.00 65.11 C ATOM 555 CE LYS A 334 12.072 -5.106 -7.778 1.00 3.41 C ATOM 556 NZ LYS A 334 12.852 -5.544 -8.950 1.00 42.02 N ATOM 0 H LYS A 334 8.507 -4.820 -7.125 1.00 63.34 H new ATOM 0 HA LYS A 334 9.174 -2.969 -4.995 1.00 42.33 H new ATOM 0 HB2 LYS A 334 9.681 -2.971 -7.962 1.00 1.23 H new ATOM 0 HB3 LYS A 334 9.866 -1.511 -7.011 1.00 1.23 H new ATOM 0 HG2 LYS A 334 11.792 -2.229 -6.046 1.00 33.31 H new ATOM 0 HG3 LYS A 334 11.167 -3.841 -5.764 1.00 33.31 H new ATOM 0 HD2 LYS A 334 11.780 -3.144 -8.593 1.00 65.11 H new ATOM 0 HD3 LYS A 334 13.153 -3.273 -7.512 1.00 65.11 H new ATOM 0 HE2 LYS A 334 12.472 -5.563 -6.873 1.00 3.41 H new ATOM 0 HE3 LYS A 334 11.039 -5.439 -7.874 1.00 3.41 H new ATOM 0 HZ1 LYS A 334 12.885 -6.583 -8.977 1.00 42.02 H new ATOM 0 HZ2 LYS A 334 12.403 -5.189 -9.818 1.00 42.02 H new ATOM 0 HZ3 LYS A 334 13.820 -5.169 -8.883 1.00 42.02 H new ATOM 570 N LYS A 335 7.497 -1.218 -5.371 1.00 53.21 N ATOM 571 CA LYS A 335 6.430 -0.296 -5.432 1.00 2.12 C ATOM 572 C LYS A 335 6.999 0.926 -6.057 1.00 32.14 C ATOM 573 O LYS A 335 8.196 1.181 -5.982 1.00 5.11 O ATOM 574 CB LYS A 335 5.851 0.091 -4.042 1.00 11.43 C ATOM 575 CG LYS A 335 5.513 -1.117 -3.150 1.00 64.11 C ATOM 576 CD LYS A 335 4.245 -1.881 -3.596 1.00 32.13 C ATOM 577 CE LYS A 335 4.502 -3.346 -3.984 1.00 3.03 C ATOM 578 NZ LYS A 335 5.305 -4.020 -2.940 1.00 3.33 N ATOM 0 H LYS A 335 8.189 -1.007 -4.652 1.00 53.21 H new ATOM 0 HA LYS A 335 5.606 -0.745 -5.987 1.00 2.12 H new ATOM 0 HB2 LYS A 335 6.571 0.724 -3.523 1.00 11.43 H new ATOM 0 HB3 LYS A 335 4.950 0.686 -4.188 1.00 11.43 H new ATOM 0 HG2 LYS A 335 6.359 -1.804 -3.148 1.00 64.11 H new ATOM 0 HG3 LYS A 335 5.378 -0.774 -2.124 1.00 64.11 H new ATOM 0 HD2 LYS A 335 3.513 -1.853 -2.789 1.00 32.13 H new ATOM 0 HD3 LYS A 335 3.801 -1.363 -4.446 1.00 32.13 H new ATOM 0 HE2 LYS A 335 3.553 -3.866 -4.115 1.00 3.03 H new ATOM 0 HE3 LYS A 335 5.025 -3.390 -4.940 1.00 3.03 H new ATOM 0 HZ1 LYS A 335 4.876 -4.940 -2.712 1.00 3.33 H new ATOM 0 HZ2 LYS A 335 6.274 -4.166 -3.288 1.00 3.33 H new ATOM 0 HZ3 LYS A 335 5.330 -3.428 -2.085 1.00 3.33 H new ATOM 592 N CYS A 336 6.136 1.686 -6.722 1.00 61.41 N ATOM 593 CA CYS A 336 6.484 2.948 -7.338 1.00 71.43 C ATOM 594 C CYS A 336 6.998 3.846 -6.232 1.00 61.25 C ATOM 595 O CYS A 336 6.236 4.218 -5.384 1.00 34.14 O ATOM 596 CB CYS A 336 5.236 3.641 -7.940 1.00 32.33 C ATOM 597 SG CYS A 336 5.622 4.714 -9.351 1.00 64.11 S ATOM 0 H CYS A 336 5.156 1.431 -6.847 1.00 61.41 H new ATOM 0 HA CYS A 336 7.213 2.775 -8.130 1.00 71.43 H new ATOM 0 HB2 CYS A 336 4.523 2.879 -8.256 1.00 32.33 H new ATOM 0 HB3 CYS A 336 4.748 4.233 -7.165 1.00 32.33 H new ATOM 0 HG CYS A 336 4.636 4.689 -10.197 1.00 64.11 H new ATOM 602 N PRO A 337 8.245 4.272 -6.279 1.00 34.42 N ATOM 603 CA PRO A 337 8.815 5.097 -5.194 1.00 21.33 C ATOM 604 C PRO A 337 8.120 6.420 -4.998 1.00 73.22 C ATOM 605 O PRO A 337 8.225 7.029 -3.957 1.00 63.54 O ATOM 606 CB PRO A 337 10.284 5.318 -5.598 1.00 45.24 C ATOM 607 CG PRO A 337 10.347 4.985 -7.086 1.00 3.53 C ATOM 608 CD PRO A 337 9.219 3.989 -7.346 1.00 43.01 C ATOM 0 HA PRO A 337 8.697 4.587 -4.238 1.00 21.33 H new ATOM 0 HB2 PRO A 337 10.593 6.347 -5.412 1.00 45.24 H new ATOM 0 HB3 PRO A 337 10.951 4.676 -5.023 1.00 45.24 H new ATOM 0 HG2 PRO A 337 10.222 5.882 -7.692 1.00 3.53 H new ATOM 0 HG3 PRO A 337 11.314 4.556 -7.349 1.00 3.53 H new ATOM 0 HD2 PRO A 337 8.781 4.130 -8.334 1.00 43.01 H new ATOM 0 HD3 PRO A 337 9.576 2.960 -7.299 1.00 43.01 H new ATOM 616 N ILE A 338 7.383 6.878 -6.022 1.00 63.43 N ATOM 617 CA ILE A 338 6.738 8.159 -5.950 1.00 31.43 C ATOM 618 C ILE A 338 5.311 7.984 -5.454 1.00 42.52 C ATOM 619 O ILE A 338 4.819 8.806 -4.701 1.00 3.14 O ATOM 620 CB ILE A 338 6.673 8.871 -7.303 1.00 53.34 C ATOM 621 CG1 ILE A 338 7.852 8.484 -8.222 1.00 0.02 C ATOM 622 CG2 ILE A 338 6.617 10.384 -7.068 1.00 15.10 C ATOM 623 CD1 ILE A 338 9.205 9.003 -7.743 1.00 54.23 C ATOM 0 H ILE A 338 7.231 6.371 -6.894 1.00 63.43 H new ATOM 0 HA ILE A 338 7.334 8.766 -5.268 1.00 31.43 H new ATOM 0 HB ILE A 338 5.769 8.552 -7.822 1.00 53.34 H new ATOM 0 HG12 ILE A 338 7.897 7.398 -8.300 1.00 0.02 H new ATOM 0 HG13 ILE A 338 7.660 8.868 -9.224 1.00 0.02 H new ATOM 0 HG21 ILE A 338 6.570 10.900 -8.027 1.00 15.10 H new ATOM 0 HG22 ILE A 338 5.732 10.629 -6.481 1.00 15.10 H new ATOM 0 HG23 ILE A 338 7.509 10.702 -6.528 1.00 15.10 H new ATOM 0 HD11 ILE A 338 9.982 8.690 -8.440 1.00 54.23 H new ATOM 0 HD12 ILE A 338 9.180 10.092 -7.692 1.00 54.23 H new ATOM 0 HD13 ILE A 338 9.421 8.598 -6.754 1.00 54.23 H new ATOM 635 N CYS A 339 4.618 6.877 -5.849 1.00 23.50 N ATOM 636 CA CYS A 339 3.168 6.820 -5.598 1.00 62.11 C ATOM 637 C CYS A 339 2.785 5.552 -4.830 1.00 22.20 C ATOM 638 O CYS A 339 1.624 5.348 -4.530 1.00 44.02 O ATOM 639 CB CYS A 339 2.332 6.916 -6.928 1.00 74.34 C ATOM 640 SG CYS A 339 2.348 5.378 -7.903 1.00 23.45 S ATOM 0 H CYS A 339 5.020 6.063 -6.314 1.00 23.50 H new ATOM 0 HA CYS A 339 2.926 7.688 -4.985 1.00 62.11 H new ATOM 0 HB2 CYS A 339 1.301 7.172 -6.683 1.00 74.34 H new ATOM 0 HB3 CYS A 339 2.726 7.729 -7.538 1.00 74.34 H new ATOM 0 HG CYS A 339 1.373 5.399 -8.763 1.00 23.45 H new ATOM 645 N ARG A 340 3.756 4.653 -4.587 1.00 0.23 N ATOM 646 CA ARG A 340 3.555 3.414 -3.799 1.00 44.01 C ATOM 647 C ARG A 340 2.658 2.383 -4.498 1.00 41.33 C ATOM 648 O ARG A 340 2.274 1.394 -3.892 1.00 40.31 O ATOM 649 CB ARG A 340 3.105 3.619 -2.325 1.00 2.21 C ATOM 650 CG ARG A 340 4.129 4.409 -1.472 1.00 62.24 C ATOM 651 CD ARG A 340 5.593 3.958 -1.698 1.00 24.30 C ATOM 652 NE ARG A 340 6.436 4.382 -0.533 1.00 41.44 N ATOM 653 CZ ARG A 340 7.017 5.629 -0.492 1.00 5.34 C ATOM 654 NH1 ARG A 340 6.707 6.570 -1.432 1.00 52.12 N ATOM 655 NH2 ARG A 340 7.892 5.934 0.506 1.00 23.13 N ATOM 0 H ARG A 340 4.710 4.763 -4.932 1.00 0.23 H new ATOM 0 HA ARG A 340 4.565 3.009 -3.746 1.00 44.01 H new ATOM 0 HB2 ARG A 340 2.151 4.146 -2.314 1.00 2.21 H new ATOM 0 HB3 ARG A 340 2.936 2.645 -1.866 1.00 2.21 H new ATOM 0 HG2 ARG A 340 4.043 5.470 -1.705 1.00 62.24 H new ATOM 0 HG3 ARG A 340 3.879 4.293 -0.417 1.00 62.24 H new ATOM 0 HD2 ARG A 340 5.636 2.875 -1.816 1.00 24.30 H new ATOM 0 HD3 ARG A 340 5.981 4.395 -2.618 1.00 24.30 H new ATOM 0 HE ARG A 340 6.581 3.735 0.242 1.00 41.44 H new ATOM 0 HH11 ARG A 340 6.040 6.351 -2.172 1.00 52.12 H new ATOM 0 HH12 ARG A 340 7.142 7.492 -1.394 1.00 52.12 H new ATOM 0 HH21 ARG A 340 8.114 5.240 1.219 1.00 23.13 H new ATOM 0 HH22 ARG A 340 8.325 6.857 0.540 1.00 23.13 H new ATOM 669 N GLN A 341 2.320 2.583 -5.800 1.00 53.15 N ATOM 670 CA GLN A 341 1.566 1.555 -6.537 1.00 53.13 C ATOM 671 C GLN A 341 2.554 0.495 -6.903 1.00 72.12 C ATOM 672 O GLN A 341 3.696 0.814 -7.216 1.00 65.32 O ATOM 673 CB GLN A 341 1.024 2.032 -7.894 1.00 23.21 C ATOM 674 CG GLN A 341 -0.212 2.919 -7.843 1.00 72.31 C ATOM 675 CD GLN A 341 -0.349 3.546 -9.233 1.00 1.15 C ATOM 676 OE1 GLN A 341 0.671 3.921 -9.856 1.00 63.43 O ATOM 677 NE2 GLN A 341 -1.582 3.648 -9.753 1.00 64.15 N ATOM 0 H GLN A 341 2.551 3.418 -6.338 1.00 53.15 H new ATOM 0 HA GLN A 341 0.734 1.252 -5.901 1.00 53.13 H new ATOM 0 HB2 GLN A 341 1.816 2.576 -8.409 1.00 23.21 H new ATOM 0 HB3 GLN A 341 0.793 1.155 -8.499 1.00 23.21 H new ATOM 0 HG2 GLN A 341 -1.098 2.337 -7.590 1.00 72.31 H new ATOM 0 HG3 GLN A 341 -0.107 3.688 -7.078 1.00 72.31 H new ATOM 0 HE21 GLN A 341 -2.390 3.332 -9.216 1.00 64.15 H new ATOM 0 HE22 GLN A 341 -1.711 4.041 -10.685 1.00 64.15 H new ATOM 686 N ALA A 342 2.123 -0.774 -6.892 1.00 72.33 N ATOM 687 CA ALA A 342 2.956 -1.896 -7.322 1.00 40.11 C ATOM 688 C ALA A 342 3.344 -1.692 -8.771 1.00 22.54 C ATOM 689 O ALA A 342 2.612 -1.059 -9.557 1.00 31.10 O ATOM 690 CB ALA A 342 2.243 -3.249 -7.231 1.00 13.42 C ATOM 0 H ALA A 342 1.189 -1.047 -6.585 1.00 72.33 H new ATOM 0 HA ALA A 342 3.817 -1.917 -6.654 1.00 40.11 H new ATOM 0 HB1 ALA A 342 2.917 -4.038 -7.565 1.00 13.42 H new ATOM 0 HB2 ALA A 342 1.948 -3.436 -6.199 1.00 13.42 H new ATOM 0 HB3 ALA A 342 1.357 -3.236 -7.865 1.00 13.42 H new ATOM 696 N ILE A 343 4.509 -2.234 -9.146 1.00 72.15 N ATOM 697 CA ILE A 343 4.990 -2.136 -10.491 1.00 61.45 C ATOM 698 C ILE A 343 4.436 -3.314 -11.246 1.00 71.34 C ATOM 699 O ILE A 343 4.536 -4.467 -10.798 1.00 40.31 O ATOM 700 CB ILE A 343 6.511 -2.123 -10.558 1.00 13.03 C ATOM 701 CG1 ILE A 343 7.053 -0.901 -9.806 1.00 23.30 C ATOM 702 CG2 ILE A 343 6.978 -2.125 -12.024 1.00 44.44 C ATOM 703 CD1 ILE A 343 8.524 -0.976 -9.515 1.00 45.33 C ATOM 0 H ILE A 343 5.126 -2.745 -8.516 1.00 72.15 H new ATOM 0 HA ILE A 343 4.661 -1.195 -10.931 1.00 61.45 H new ATOM 0 HB ILE A 343 6.902 -3.021 -10.080 1.00 13.03 H new ATOM 0 HG12 ILE A 343 6.853 -0.005 -10.394 1.00 23.30 H new ATOM 0 HG13 ILE A 343 6.511 -0.793 -8.867 1.00 23.30 H new ATOM 0 HG21 ILE A 343 8.067 -2.116 -12.059 1.00 44.44 H new ATOM 0 HG22 ILE A 343 6.607 -3.020 -12.523 1.00 44.44 H new ATOM 0 HG23 ILE A 343 6.591 -1.241 -12.530 1.00 44.44 H new ATOM 0 HD11 ILE A 343 8.836 -0.078 -8.982 1.00 45.33 H new ATOM 0 HD12 ILE A 343 8.729 -1.852 -8.900 1.00 45.33 H new ATOM 0 HD13 ILE A 343 9.077 -1.052 -10.451 1.00 45.33 H new ATOM 715 N THR A 344 3.836 -3.021 -12.415 1.00 34.40 N ATOM 716 CA THR A 344 3.218 -4.021 -13.236 1.00 43.12 C ATOM 717 C THR A 344 4.230 -4.410 -14.320 1.00 75.41 C ATOM 718 O THR A 344 4.260 -5.553 -14.779 1.00 13.44 O ATOM 719 CB THR A 344 1.936 -3.467 -13.862 1.00 21.25 C ATOM 720 OG1 THR A 344 0.885 -3.358 -12.893 1.00 55.15 O ATOM 721 CG2 THR A 344 1.484 -4.296 -15.060 1.00 63.24 C ATOM 0 H THR A 344 3.778 -2.077 -12.797 1.00 34.40 H new ATOM 0 HA THR A 344 2.943 -4.895 -12.646 1.00 43.12 H new ATOM 0 HB THR A 344 2.168 -2.465 -14.224 1.00 21.25 H new ATOM 0 HG1 THR A 344 0.080 -3.000 -13.322 1.00 55.15 H new ATOM 0 HG21 THR A 344 0.571 -3.869 -15.475 1.00 63.24 H new ATOM 0 HG22 THR A 344 2.265 -4.292 -15.821 1.00 63.24 H new ATOM 0 HG23 THR A 344 1.293 -5.321 -14.742 1.00 63.24 H new ATOM 729 N ARG A 345 5.096 -3.472 -14.708 1.00 24.51 N ATOM 730 CA ARG A 345 6.076 -3.760 -15.732 1.00 0.13 C ATOM 731 C ARG A 345 7.096 -2.701 -15.647 1.00 24.52 C ATOM 732 O ARG A 345 6.862 -1.658 -15.053 1.00 52.01 O ATOM 733 CB ARG A 345 5.495 -3.750 -17.173 1.00 40.52 C ATOM 734 CG ARG A 345 5.763 -5.020 -17.968 1.00 75.14 C ATOM 735 CD ARG A 345 5.836 -4.743 -19.474 1.00 64.11 C ATOM 736 NE ARG A 345 7.261 -4.435 -19.810 1.00 73.23 N ATOM 737 CZ ARG A 345 7.591 -3.646 -20.884 1.00 42.14 C ATOM 738 NH1 ARG A 345 6.612 -3.065 -21.659 1.00 41.43 N ATOM 739 NH2 ARG A 345 8.911 -3.419 -21.162 1.00 4.44 N ATOM 0 H ARG A 345 5.132 -2.525 -14.331 1.00 24.51 H new ATOM 0 HA ARG A 345 6.465 -4.763 -15.557 1.00 0.13 H new ATOM 0 HB2 ARG A 345 4.418 -3.592 -17.116 1.00 40.52 H new ATOM 0 HB3 ARG A 345 5.914 -2.902 -17.715 1.00 40.52 H new ATOM 0 HG2 ARG A 345 6.700 -5.467 -17.635 1.00 75.14 H new ATOM 0 HG3 ARG A 345 4.975 -5.746 -17.770 1.00 75.14 H new ATOM 0 HD2 ARG A 345 5.488 -5.607 -20.039 1.00 64.11 H new ATOM 0 HD3 ARG A 345 5.190 -3.906 -19.741 1.00 64.11 H new ATOM 0 HE ARG A 345 8.005 -4.820 -19.228 1.00 73.23 H new ATOM 0 HH11 ARG A 345 5.628 -3.219 -21.438 1.00 41.43 H new ATOM 0 HH12 ARG A 345 6.871 -2.481 -22.454 1.00 41.43 H new ATOM 0 HH21 ARG A 345 9.635 -3.834 -20.575 1.00 4.44 H new ATOM 0 HH22 ARG A 345 9.172 -2.835 -21.957 1.00 4.44 H new ATOM 753 N VAL A 346 8.264 -2.954 -16.233 1.00 34.30 N ATOM 754 CA VAL A 346 9.292 -1.967 -16.265 1.00 20.22 C ATOM 755 C VAL A 346 9.713 -1.833 -17.695 1.00 64.23 C ATOM 756 O VAL A 346 10.008 -2.820 -18.373 1.00 41.44 O ATOM 757 CB VAL A 346 10.492 -2.287 -15.362 1.00 22.53 C ATOM 758 CG1 VAL A 346 11.082 -3.674 -15.691 1.00 40.31 C ATOM 759 CG2 VAL A 346 11.529 -1.151 -15.452 1.00 44.52 C ATOM 0 H VAL A 346 8.503 -3.837 -16.685 1.00 34.30 H new ATOM 0 HA VAL A 346 8.898 -1.032 -15.867 1.00 20.22 H new ATOM 0 HB VAL A 346 10.161 -2.343 -14.325 1.00 22.53 H new ATOM 0 HG11 VAL A 346 11.930 -3.873 -15.036 1.00 40.31 H new ATOM 0 HG12 VAL A 346 10.320 -4.439 -15.541 1.00 40.31 H new ATOM 0 HG13 VAL A 346 11.414 -3.691 -16.729 1.00 40.31 H new ATOM 0 HG21 VAL A 346 12.379 -1.382 -14.810 1.00 44.52 H new ATOM 0 HG22 VAL A 346 11.870 -1.050 -16.482 1.00 44.52 H new ATOM 0 HG23 VAL A 346 11.073 -0.216 -15.128 1.00 44.52 H new