USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 378 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 308 CYS SG : rot -33:sc= -1.33 USER MOD Set 1.2: A 316 MET CE :methyl -174:sc= -0.886 (180deg=-0.292) USER MOD Single : A 298 TYR OH : rot 15:sc= 0.35 USER MOD Single : A 300 SER OG : rot -41:sc= 0.703 USER MOD Single : A 306 GLN : amide:sc= -0.976 K(o=-0.98,f=-2!) USER MOD Single : A 307 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 315 GLN : amide:sc= -0.0988 X(o=-0.099,f=0) USER MOD Single : A 318 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 322 SER OG : rot 180:sc= 0 USER MOD Single : A 323 LYS NZ :NH3+ -156:sc= -0.0315 (180deg=-0.207) USER MOD Single : A 324 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 327 THR OG1 : rot 180:sc= 0.0807 USER MOD Single : A 330 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 331 TYR OH : rot 180:sc= 0 USER MOD Single : A 332 HIS :FLIP no HE2:sc= 0.071 F(o=-0.72,f=0.071) USER MOD Single : A 333 MET CE :methyl -132:sc= -0.615 (180deg=-2.33!) USER MOD Single : A 334 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 336 CYS SG : rot 180:sc= -0.0316 USER MOD Single : A 339 SER OG : rot -142:sc= -1.27 USER MOD ----------------------------------------------------------------- ATOM 77 N LEU A 292 8.871 15.035 25.119 1.00 13.11 N ATOM 78 CA LEU A 292 8.372 14.196 26.203 1.00 72.52 C ATOM 79 C LEU A 292 9.509 13.755 27.118 1.00 5.24 C ATOM 80 O LEU A 292 10.589 13.390 26.652 1.00 11.23 O ATOM 81 CB LEU A 292 7.655 12.969 25.635 1.00 12.25 C ATOM 82 CG LEU A 292 6.428 13.251 24.767 1.00 64.22 C ATOM 83 CD1 LEU A 292 5.553 14.316 25.408 1.00 2.42 C ATOM 84 CD2 LEU A 292 6.852 13.676 23.368 1.00 13.54 C ATOM 0 HA LEU A 292 7.666 14.784 26.789 1.00 72.52 H new ATOM 0 HB2 LEU A 292 8.370 12.397 25.044 1.00 12.25 H new ATOM 0 HB3 LEU A 292 7.349 12.334 26.467 1.00 12.25 H new ATOM 0 HG LEU A 292 5.845 12.334 24.686 1.00 64.22 H new ATOM 0 HD11 LEU A 292 4.685 14.503 24.776 1.00 2.42 H new ATOM 0 HD12 LEU A 292 5.221 13.973 26.388 1.00 2.42 H new ATOM 0 HD13 LEU A 292 6.125 15.237 25.521 1.00 2.42 H new ATOM 0 HD21 LEU A 292 5.967 13.873 22.763 1.00 13.54 H new ATOM 0 HD22 LEU A 292 7.457 14.580 23.430 1.00 13.54 H new ATOM 0 HD23 LEU A 292 7.436 12.880 22.907 1.00 13.54 H new ATOM 96 N ASP A 293 9.259 13.790 28.423 1.00 45.44 N ATOM 97 CA ASP A 293 10.262 13.392 29.404 1.00 34.22 C ATOM 98 C ASP A 293 10.097 11.923 29.783 1.00 2.30 C ATOM 99 O ASP A 293 9.013 11.349 29.683 1.00 30.42 O ATOM 100 CB ASP A 293 10.159 14.268 30.654 1.00 44.14 C ATOM 101 CG ASP A 293 10.951 15.555 30.525 1.00 72.25 C ATOM 102 OD1 ASP A 293 10.460 16.488 29.856 1.00 12.22 O ATOM 103 OD2 ASP A 293 12.061 15.628 31.091 1.00 5.12 O ATOM 0 H ASP A 293 8.371 14.090 28.825 1.00 45.44 H new ATOM 0 HA ASP A 293 11.247 13.526 28.956 1.00 34.22 H new ATOM 0 HB2 ASP A 293 9.112 14.506 30.842 1.00 44.14 H new ATOM 0 HB3 ASP A 293 10.519 13.708 31.517 1.00 44.14 H new ATOM 108 N PRO A 294 11.198 11.300 30.228 1.00 64.45 N ATOM 109 CA PRO A 294 11.202 9.890 30.630 1.00 70.14 C ATOM 110 C PRO A 294 10.428 9.654 31.922 1.00 73.21 C ATOM 111 O PRO A 294 9.734 8.647 32.066 1.00 15.44 O ATOM 112 CB PRO A 294 12.688 9.583 30.833 1.00 72.23 C ATOM 113 CG PRO A 294 13.307 10.900 31.149 1.00 42.20 C ATOM 114 CD PRO A 294 12.525 11.923 30.372 1.00 33.23 C ATOM 0 HA PRO A 294 10.719 9.253 29.889 1.00 70.14 H new ATOM 0 HB2 PRO A 294 12.838 8.870 31.644 1.00 72.23 H new ATOM 0 HB3 PRO A 294 13.127 9.144 29.937 1.00 72.23 H new ATOM 0 HG2 PRO A 294 13.263 11.105 32.219 1.00 42.20 H new ATOM 0 HG3 PRO A 294 14.359 10.915 30.865 1.00 42.20 H new ATOM 0 HD2 PRO A 294 12.467 12.873 30.903 1.00 33.23 H new ATOM 0 HD3 PRO A 294 12.981 12.126 29.403 1.00 33.23 H new ATOM 122 N VAL A 295 10.551 10.588 32.859 1.00 0.04 N ATOM 123 CA VAL A 295 9.861 10.482 34.140 1.00 43.14 C ATOM 124 C VAL A 295 8.350 10.574 33.959 1.00 43.10 C ATOM 125 O VAL A 295 7.593 9.855 34.609 1.00 21.45 O ATOM 126 CB VAL A 295 10.318 11.582 35.116 1.00 24.01 C ATOM 127 CG1 VAL A 295 9.593 11.450 36.447 1.00 42.03 C ATOM 128 CG2 VAL A 295 11.826 11.526 35.313 1.00 33.02 C ATOM 0 H VAL A 295 11.122 11.427 32.756 1.00 0.04 H new ATOM 0 HA VAL A 295 10.116 9.508 34.557 1.00 43.14 H new ATOM 0 HB VAL A 295 10.066 12.552 34.687 1.00 24.01 H new ATOM 0 HG11 VAL A 295 9.929 12.236 37.124 1.00 42.03 H new ATOM 0 HG12 VAL A 295 8.519 11.544 36.287 1.00 42.03 H new ATOM 0 HG13 VAL A 295 9.811 10.476 36.885 1.00 42.03 H new ATOM 0 HG21 VAL A 295 12.132 12.310 36.006 1.00 33.02 H new ATOM 0 HG22 VAL A 295 12.104 10.554 35.720 1.00 33.02 H new ATOM 0 HG23 VAL A 295 12.324 11.674 34.355 1.00 33.02 H new ATOM 138 N GLU A 296 7.919 11.464 33.071 1.00 50.13 N ATOM 139 CA GLU A 296 6.497 11.650 32.805 1.00 63.10 C ATOM 140 C GLU A 296 5.872 10.366 32.267 1.00 11.02 C ATOM 141 O GLU A 296 4.790 9.962 32.695 1.00 44.50 O ATOM 142 CB GLU A 296 6.287 12.790 31.806 1.00 22.21 C ATOM 143 CG GLU A 296 4.878 13.359 31.819 1.00 23.41 C ATOM 144 CD GLU A 296 4.861 14.874 31.876 1.00 63.24 C ATOM 145 OE1 GLU A 296 5.676 15.502 31.168 1.00 50.34 O ATOM 146 OE2 GLU A 296 4.034 15.431 32.627 1.00 24.12 O ATOM 0 H GLU A 296 8.533 12.067 32.524 1.00 50.13 H new ATOM 0 HA GLU A 296 6.008 11.906 33.745 1.00 63.10 H new ATOM 0 HB2 GLU A 296 6.995 13.589 32.026 1.00 22.21 H new ATOM 0 HB3 GLU A 296 6.515 12.429 30.803 1.00 22.21 H new ATOM 0 HG2 GLU A 296 4.348 13.027 30.926 1.00 23.41 H new ATOM 0 HG3 GLU A 296 4.337 12.961 32.678 1.00 23.41 H new ATOM 153 N VAL A 297 6.561 9.729 31.326 1.00 75.43 N ATOM 154 CA VAL A 297 6.074 8.490 30.729 1.00 41.40 C ATOM 155 C VAL A 297 6.060 7.357 31.749 1.00 53.40 C ATOM 156 O VAL A 297 5.102 6.587 31.823 1.00 62.10 O ATOM 157 CB VAL A 297 6.937 8.071 29.524 1.00 24.13 C ATOM 158 CG1 VAL A 297 6.465 6.737 28.967 1.00 31.34 C ATOM 159 CG2 VAL A 297 6.910 9.147 28.449 1.00 33.32 C ATOM 0 H VAL A 297 7.458 10.050 30.960 1.00 75.43 H new ATOM 0 HA VAL A 297 5.056 8.681 30.389 1.00 41.40 H new ATOM 0 HB VAL A 297 7.967 7.953 29.861 1.00 24.13 H new ATOM 0 HG11 VAL A 297 7.087 6.457 28.116 1.00 31.34 H new ATOM 0 HG12 VAL A 297 6.542 5.972 29.740 1.00 31.34 H new ATOM 0 HG13 VAL A 297 5.427 6.824 28.645 1.00 31.34 H new ATOM 0 HG21 VAL A 297 7.525 8.834 27.605 1.00 33.32 H new ATOM 0 HG22 VAL A 297 5.884 9.300 28.113 1.00 33.32 H new ATOM 0 HG23 VAL A 297 7.301 10.079 28.857 1.00 33.32 H new ATOM 169 N TYR A 298 7.127 7.262 32.534 1.00 11.21 N ATOM 170 CA TYR A 298 7.238 6.222 33.550 1.00 63.25 C ATOM 171 C TYR A 298 6.114 6.338 34.574 1.00 74.41 C ATOM 172 O TYR A 298 5.471 5.347 34.920 1.00 52.13 O ATOM 173 CB TYR A 298 8.594 6.309 34.252 1.00 22.12 C ATOM 174 CG TYR A 298 9.105 4.976 34.749 1.00 22.53 C ATOM 175 CD1 TYR A 298 8.520 4.349 35.843 1.00 51.11 C ATOM 176 CD2 TYR A 298 10.174 4.343 34.127 1.00 72.44 C ATOM 177 CE1 TYR A 298 8.984 3.131 36.301 1.00 12.22 C ATOM 178 CE2 TYR A 298 10.643 3.124 34.577 1.00 3.00 C ATOM 179 CZ TYR A 298 10.045 2.522 35.665 1.00 43.53 C ATOM 180 OH TYR A 298 10.511 1.309 36.117 1.00 10.33 O ATOM 0 H TYR A 298 7.927 7.892 32.486 1.00 11.21 H new ATOM 0 HA TYR A 298 7.154 5.255 33.054 1.00 63.25 H new ATOM 0 HB2 TYR A 298 9.324 6.734 33.563 1.00 22.12 H new ATOM 0 HB3 TYR A 298 8.514 6.995 35.095 1.00 22.12 H new ATOM 0 HD1 TYR A 298 7.688 4.822 36.344 1.00 51.11 H new ATOM 0 HD2 TYR A 298 10.647 4.812 33.277 1.00 72.44 H new ATOM 0 HE1 TYR A 298 8.518 2.658 37.153 1.00 12.22 H new ATOM 0 HE2 TYR A 298 11.473 2.645 34.080 1.00 3.00 H new ATOM 0 HH TYR A 298 9.852 0.910 36.723 1.00 10.33 H new ATOM 190 N GLU A 299 5.883 7.555 35.054 1.00 14.42 N ATOM 191 CA GLU A 299 4.836 7.801 36.039 1.00 12.41 C ATOM 192 C GLU A 299 3.454 7.709 35.399 1.00 53.43 C ATOM 193 O GLU A 299 2.451 7.517 36.086 1.00 30.51 O ATOM 194 CB GLU A 299 5.022 9.178 36.681 1.00 71.10 C ATOM 195 CG GLU A 299 6.319 9.316 37.460 1.00 63.12 C ATOM 196 CD GLU A 299 6.139 10.065 38.766 1.00 71.21 C ATOM 197 OE1 GLU A 299 5.802 9.417 39.779 1.00 25.51 O ATOM 198 OE2 GLU A 299 6.334 11.298 38.775 1.00 15.12 O ATOM 0 H GLU A 299 6.406 8.386 34.777 1.00 14.42 H new ATOM 0 HA GLU A 299 4.912 7.035 36.811 1.00 12.41 H new ATOM 0 HB2 GLU A 299 4.993 9.940 35.902 1.00 71.10 H new ATOM 0 HB3 GLU A 299 4.184 9.374 37.350 1.00 71.10 H new ATOM 0 HG2 GLU A 299 6.721 8.324 37.667 1.00 63.12 H new ATOM 0 HG3 GLU A 299 7.054 9.836 36.846 1.00 63.12 H new ATOM 205 N SER A 300 3.410 7.850 34.078 1.00 74.43 N ATOM 206 CA SER A 300 2.151 7.787 33.344 1.00 60.11 C ATOM 207 C SER A 300 1.873 6.366 32.863 1.00 51.12 C ATOM 208 O SER A 300 1.092 6.154 31.934 1.00 44.22 O ATOM 209 CB SER A 300 2.184 8.744 32.151 1.00 55.20 C ATOM 210 OG SER A 300 0.915 8.822 31.525 1.00 54.21 O ATOM 0 H SER A 300 4.231 8.009 33.494 1.00 74.43 H new ATOM 0 HA SER A 300 1.350 8.087 34.019 1.00 60.11 H new ATOM 0 HB2 SER A 300 2.490 9.736 32.484 1.00 55.20 H new ATOM 0 HB3 SER A 300 2.929 8.406 31.430 1.00 55.20 H new ATOM 0 HG SER A 300 0.519 7.927 31.475 1.00 54.21 H new ATOM 216 N LEU A 301 2.517 5.395 33.502 1.00 52.55 N ATOM 217 CA LEU A 301 2.340 3.993 33.140 1.00 11.22 C ATOM 218 C LEU A 301 1.770 3.197 34.310 1.00 51.22 C ATOM 219 O LEU A 301 1.843 3.610 35.468 1.00 74.35 O ATOM 220 CB LEU A 301 3.673 3.388 32.698 1.00 24.02 C ATOM 221 CG LEU A 301 3.860 3.204 31.192 1.00 65.32 C ATOM 222 CD1 LEU A 301 3.482 4.475 30.448 1.00 62.25 C ATOM 223 CD2 LEU A 301 5.295 2.806 30.877 1.00 3.22 C ATOM 0 H LEU A 301 3.166 5.553 34.273 1.00 52.55 H new ATOM 0 HA LEU A 301 1.633 3.943 32.312 1.00 11.22 H new ATOM 0 HB2 LEU A 301 4.478 4.023 33.069 1.00 24.02 H new ATOM 0 HB3 LEU A 301 3.786 2.416 33.179 1.00 24.02 H new ATOM 0 HG LEU A 301 3.200 2.403 30.859 1.00 65.32 H new ATOM 0 HD11 LEU A 301 3.622 4.325 29.377 1.00 62.25 H new ATOM 0 HD12 LEU A 301 2.438 4.717 30.648 1.00 62.25 H new ATOM 0 HD13 LEU A 301 4.115 5.296 30.785 1.00 62.25 H new ATOM 0 HD21 LEU A 301 5.409 2.679 29.800 1.00 3.22 H new ATOM 0 HD22 LEU A 301 5.973 3.585 31.225 1.00 3.22 H new ATOM 0 HD23 LEU A 301 5.531 1.868 31.380 1.00 3.22 H new ATOM 235 N PRO A 302 1.190 2.027 34.003 1.00 3.10 N ATOM 236 CA PRO A 302 0.599 1.147 35.015 1.00 2.14 C ATOM 237 C PRO A 302 1.653 0.503 35.910 1.00 73.42 C ATOM 238 O PRO A 302 2.802 0.331 35.505 1.00 72.41 O ATOM 239 CB PRO A 302 -0.120 0.082 34.183 1.00 1.25 C ATOM 240 CG PRO A 302 0.608 0.061 32.884 1.00 41.41 C ATOM 241 CD PRO A 302 1.068 1.473 32.644 1.00 20.13 C ATOM 0 HA PRO A 302 -0.057 1.691 35.695 1.00 2.14 H new ATOM 0 HB2 PRO A 302 -0.086 -0.892 34.672 1.00 1.25 H new ATOM 0 HB3 PRO A 302 -1.172 0.332 34.043 1.00 1.25 H new ATOM 0 HG2 PRO A 302 1.455 -0.624 32.922 1.00 41.41 H new ATOM 0 HG3 PRO A 302 -0.042 -0.280 32.078 1.00 41.41 H new ATOM 0 HD2 PRO A 302 2.019 1.501 32.112 1.00 20.13 H new ATOM 0 HD3 PRO A 302 0.350 2.033 32.044 1.00 20.13 H new ATOM 249 N GLU A 303 1.253 0.148 37.127 1.00 54.10 N ATOM 250 CA GLU A 303 2.164 -0.477 38.078 1.00 21.30 C ATOM 251 C GLU A 303 2.951 -1.605 37.416 1.00 30.04 C ATOM 252 O GLU A 303 4.137 -1.790 37.688 1.00 52.31 O ATOM 253 CB GLU A 303 1.389 -1.019 39.281 1.00 52.02 C ATOM 254 CG GLU A 303 0.532 0.027 39.974 1.00 5.23 C ATOM 255 CD GLU A 303 0.910 0.218 41.431 1.00 73.14 C ATOM 256 OE1 GLU A 303 1.955 0.848 41.694 1.00 24.13 O ATOM 257 OE2 GLU A 303 0.160 -0.263 42.306 1.00 2.40 O ATOM 0 H GLU A 303 0.305 0.283 37.477 1.00 54.10 H new ATOM 0 HA GLU A 303 2.867 0.282 38.421 1.00 21.30 H new ATOM 0 HB2 GLU A 303 0.751 -1.839 38.952 1.00 52.02 H new ATOM 0 HB3 GLU A 303 2.095 -1.433 40.001 1.00 52.02 H new ATOM 0 HG2 GLU A 303 0.630 0.977 39.449 1.00 5.23 H new ATOM 0 HG3 GLU A 303 -0.516 -0.266 39.910 1.00 5.23 H new ATOM 264 N GLU A 304 2.281 -2.356 36.548 1.00 50.12 N ATOM 265 CA GLU A 304 2.917 -3.466 35.849 1.00 63.22 C ATOM 266 C GLU A 304 4.050 -2.969 34.956 1.00 65.13 C ATOM 267 O GLU A 304 5.120 -3.577 34.894 1.00 1.03 O ATOM 268 CB GLU A 304 1.888 -4.227 35.010 1.00 41.42 C ATOM 269 CG GLU A 304 0.980 -3.322 34.194 1.00 62.14 C ATOM 270 CD GLU A 304 0.148 -4.088 33.184 1.00 32.51 C ATOM 271 OE1 GLU A 304 0.228 -5.334 33.172 1.00 71.50 O ATOM 272 OE2 GLU A 304 -0.584 -3.441 32.406 1.00 31.31 O ATOM 0 H GLU A 304 1.299 -2.216 36.312 1.00 50.12 H new ATOM 0 HA GLU A 304 3.335 -4.140 36.596 1.00 63.22 H new ATOM 0 HB2 GLU A 304 2.411 -4.906 34.336 1.00 41.42 H new ATOM 0 HB3 GLU A 304 1.276 -4.842 35.670 1.00 41.42 H new ATOM 0 HG2 GLU A 304 0.317 -2.777 34.866 1.00 62.14 H new ATOM 0 HG3 GLU A 304 1.586 -2.581 33.673 1.00 62.14 H new ATOM 279 N LEU A 305 3.808 -1.861 34.265 1.00 42.14 N ATOM 280 CA LEU A 305 4.807 -1.281 33.374 1.00 43.03 C ATOM 281 C LEU A 305 6.018 -0.789 34.160 1.00 11.32 C ATOM 282 O LEU A 305 7.161 -1.058 33.791 1.00 55.23 O ATOM 283 CB LEU A 305 4.199 -0.126 32.576 1.00 70.20 C ATOM 284 CG LEU A 305 3.855 -0.426 31.117 1.00 63.35 C ATOM 285 CD1 LEU A 305 5.117 -0.461 30.268 1.00 74.35 C ATOM 286 CD2 LEU A 305 3.099 -1.742 31.006 1.00 23.34 C ATOM 0 H LEU A 305 2.929 -1.346 34.304 1.00 42.14 H new ATOM 0 HA LEU A 305 5.136 -2.058 32.684 1.00 43.03 H new ATOM 0 HB2 LEU A 305 3.291 0.201 33.083 1.00 70.20 H new ATOM 0 HB3 LEU A 305 4.896 0.712 32.599 1.00 70.20 H new ATOM 0 HG LEU A 305 3.212 0.371 30.744 1.00 63.35 H new ATOM 0 HD11 LEU A 305 4.853 -0.676 29.232 1.00 74.35 H new ATOM 0 HD12 LEU A 305 5.619 0.505 30.322 1.00 74.35 H new ATOM 0 HD13 LEU A 305 5.785 -1.238 30.641 1.00 74.35 H new ATOM 0 HD21 LEU A 305 2.863 -1.939 29.960 1.00 23.34 H new ATOM 0 HD22 LEU A 305 3.717 -2.551 31.397 1.00 23.34 H new ATOM 0 HD23 LEU A 305 2.175 -1.681 31.581 1.00 23.34 H new ATOM 298 N GLN A 306 5.758 -0.068 35.247 1.00 63.44 N ATOM 299 CA GLN A 306 6.827 0.460 36.086 1.00 64.32 C ATOM 300 C GLN A 306 7.645 -0.671 36.701 1.00 5.10 C ATOM 301 O GLN A 306 8.866 -0.571 36.828 1.00 40.21 O ATOM 302 CB GLN A 306 6.247 1.345 37.190 1.00 23.13 C ATOM 303 CG GLN A 306 5.692 2.666 36.683 1.00 71.24 C ATOM 304 CD GLN A 306 5.710 3.752 37.740 1.00 24.32 C ATOM 305 OE1 GLN A 306 6.522 3.719 38.666 1.00 50.22 O ATOM 306 NE2 GLN A 306 4.814 4.722 37.608 1.00 13.24 N ATOM 0 H GLN A 306 4.817 0.163 35.566 1.00 63.44 H new ATOM 0 HA GLN A 306 7.486 1.060 35.458 1.00 64.32 H new ATOM 0 HB2 GLN A 306 5.454 0.800 37.702 1.00 23.13 H new ATOM 0 HB3 GLN A 306 7.023 1.546 37.928 1.00 23.13 H new ATOM 0 HG2 GLN A 306 6.274 2.993 35.822 1.00 71.24 H new ATOM 0 HG3 GLN A 306 4.669 2.517 36.338 1.00 71.24 H new ATOM 0 HE21 GLN A 306 4.160 4.709 36.825 1.00 13.24 H new ATOM 0 HE22 GLN A 306 4.779 5.480 38.289 1.00 13.24 H new ATOM 315 N LYS A 307 6.965 -1.747 37.082 1.00 4.24 N ATOM 316 CA LYS A 307 7.628 -2.898 37.684 1.00 41.11 C ATOM 317 C LYS A 307 8.448 -3.658 36.646 1.00 52.42 C ATOM 318 O LYS A 307 9.501 -4.214 36.959 1.00 43.52 O ATOM 319 CB LYS A 307 6.596 -3.833 38.318 1.00 53.11 C ATOM 320 CG LYS A 307 6.356 -5.104 37.522 1.00 42.14 C ATOM 321 CD LYS A 307 5.216 -5.921 38.105 1.00 31.14 C ATOM 322 CE LYS A 307 5.731 -7.033 39.006 1.00 62.54 C ATOM 323 NZ LYS A 307 4.634 -7.666 39.789 1.00 70.44 N ATOM 0 H LYS A 307 5.955 -1.846 36.985 1.00 4.24 H new ATOM 0 HA LYS A 307 8.303 -2.533 38.458 1.00 41.11 H new ATOM 0 HB2 LYS A 307 6.928 -4.100 39.321 1.00 53.11 H new ATOM 0 HB3 LYS A 307 5.652 -3.299 38.426 1.00 53.11 H new ATOM 0 HG2 LYS A 307 6.129 -4.849 36.487 1.00 42.14 H new ATOM 0 HG3 LYS A 307 7.266 -5.704 37.510 1.00 42.14 H new ATOM 0 HD2 LYS A 307 4.553 -5.269 38.673 1.00 31.14 H new ATOM 0 HD3 LYS A 307 4.624 -6.351 37.297 1.00 31.14 H new ATOM 0 HE2 LYS A 307 6.228 -7.790 38.400 1.00 62.54 H new ATOM 0 HE3 LYS A 307 6.479 -6.630 39.689 1.00 62.54 H new ATOM 0 HZ1 LYS A 307 5.026 -8.419 40.390 1.00 70.44 H new ATOM 0 HZ2 LYS A 307 4.176 -6.949 40.387 1.00 70.44 H new ATOM 0 HZ3 LYS A 307 3.933 -8.073 39.138 1.00 70.44 H new ATOM 337 N CYS A 308 7.959 -3.676 35.411 1.00 71.21 N ATOM 338 CA CYS A 308 8.647 -4.367 34.326 1.00 21.44 C ATOM 339 C CYS A 308 9.967 -3.679 33.994 1.00 52.12 C ATOM 340 O CYS A 308 10.982 -4.337 33.766 1.00 4.35 O ATOM 341 CB CYS A 308 7.758 -4.421 33.083 1.00 64.21 C ATOM 342 SG CYS A 308 8.172 -5.758 31.938 1.00 54.15 S ATOM 0 H CYS A 308 7.089 -3.220 35.136 1.00 71.21 H new ATOM 0 HA CYS A 308 8.861 -5.384 34.654 1.00 21.44 H new ATOM 0 HB2 CYS A 308 6.720 -4.533 33.396 1.00 64.21 H new ATOM 0 HB3 CYS A 308 7.831 -3.470 32.556 1.00 64.21 H new ATOM 0 HG CYS A 308 9.453 -5.979 31.974 1.00 54.15 H new ATOM 348 N PHE A 309 9.944 -2.350 33.965 1.00 23.54 N ATOM 349 CA PHE A 309 11.138 -1.572 33.658 1.00 65.13 C ATOM 350 C PHE A 309 12.170 -1.693 34.776 1.00 74.01 C ATOM 351 O PHE A 309 13.375 -1.700 34.525 1.00 10.34 O ATOM 352 CB PHE A 309 10.773 -0.102 33.442 1.00 3.02 C ATOM 353 CG PHE A 309 10.177 0.176 32.092 1.00 64.13 C ATOM 354 CD1 PHE A 309 10.681 -0.440 30.958 1.00 62.25 C ATOM 355 CD2 PHE A 309 9.113 1.053 31.957 1.00 62.25 C ATOM 356 CE1 PHE A 309 10.135 -0.186 29.714 1.00 41.43 C ATOM 357 CE2 PHE A 309 8.563 1.311 30.715 1.00 13.12 C ATOM 358 CZ PHE A 309 9.074 0.690 29.593 1.00 52.15 C ATOM 0 H PHE A 309 9.112 -1.790 34.150 1.00 23.54 H new ATOM 0 HA PHE A 309 11.574 -1.970 32.742 1.00 65.13 H new ATOM 0 HB2 PHE A 309 10.066 0.205 34.213 1.00 3.02 H new ATOM 0 HB3 PHE A 309 11.667 0.508 33.568 1.00 3.02 H new ATOM 0 HD1 PHE A 309 11.510 -1.126 31.047 1.00 62.25 H new ATOM 0 HD2 PHE A 309 8.709 1.541 32.832 1.00 62.25 H new ATOM 0 HE1 PHE A 309 10.538 -0.672 28.838 1.00 41.43 H new ATOM 0 HE2 PHE A 309 7.734 1.998 30.623 1.00 13.12 H new ATOM 0 HZ PHE A 309 8.645 0.889 28.622 1.00 52.15 H new ATOM 368 N ASP A 310 11.687 -1.788 36.010 1.00 52.22 N ATOM 369 CA ASP A 310 12.565 -1.909 37.167 1.00 3.15 C ATOM 370 C ASP A 310 13.418 -3.170 37.073 1.00 63.14 C ATOM 371 O ASP A 310 14.591 -3.168 37.446 1.00 24.31 O ATOM 372 CB ASP A 310 11.744 -1.929 38.458 1.00 62.53 C ATOM 373 CG ASP A 310 11.788 -0.604 39.193 1.00 21.40 C ATOM 374 OD1 ASP A 310 12.902 -0.139 39.512 1.00 24.33 O ATOM 375 OD2 ASP A 310 10.708 -0.032 39.448 1.00 22.14 O ATOM 0 H ASP A 310 10.692 -1.784 36.234 1.00 52.22 H new ATOM 0 HA ASP A 310 13.228 -1.044 37.180 1.00 3.15 H new ATOM 0 HB2 ASP A 310 10.709 -2.176 38.223 1.00 62.53 H new ATOM 0 HB3 ASP A 310 12.119 -2.716 39.112 1.00 62.53 H new ATOM 380 N VAL A 311 12.821 -4.246 36.571 1.00 34.55 N ATOM 381 CA VAL A 311 13.525 -5.515 36.428 1.00 42.25 C ATOM 382 C VAL A 311 14.274 -5.580 35.101 1.00 32.11 C ATOM 383 O VAL A 311 14.706 -6.650 34.671 1.00 3.32 O ATOM 384 CB VAL A 311 12.556 -6.709 36.517 1.00 51.53 C ATOM 385 CG1 VAL A 311 12.011 -6.849 37.930 1.00 73.54 C ATOM 386 CG2 VAL A 311 11.424 -6.551 35.513 1.00 71.23 C ATOM 0 H VAL A 311 11.851 -4.264 36.256 1.00 34.55 H new ATOM 0 HA VAL A 311 14.239 -5.575 37.249 1.00 42.25 H new ATOM 0 HB VAL A 311 13.103 -7.619 36.273 1.00 51.53 H new ATOM 0 HG11 VAL A 311 11.328 -7.697 37.974 1.00 73.54 H new ATOM 0 HG12 VAL A 311 12.836 -7.011 38.624 1.00 73.54 H new ATOM 0 HG13 VAL A 311 11.478 -5.939 38.206 1.00 73.54 H new ATOM 0 HG21 VAL A 311 10.749 -7.403 35.589 1.00 71.23 H new ATOM 0 HG22 VAL A 311 10.876 -5.633 35.725 1.00 71.23 H new ATOM 0 HG23 VAL A 311 11.836 -6.503 34.505 1.00 71.23 H new ATOM 396 N LYS A 312 14.424 -4.428 34.456 1.00 64.42 N ATOM 397 CA LYS A 312 15.123 -4.352 33.178 1.00 33.40 C ATOM 398 C LYS A 312 14.868 -5.604 32.344 1.00 42.34 C ATOM 399 O LYS A 312 15.725 -6.030 31.569 1.00 3.23 O ATOM 400 CB LYS A 312 16.626 -4.175 33.405 1.00 53.54 C ATOM 401 CG LYS A 312 17.011 -2.777 33.858 1.00 63.03 C ATOM 402 CD LYS A 312 18.509 -2.547 33.742 1.00 12.31 C ATOM 403 CE LYS A 312 19.082 -1.957 35.022 1.00 64.25 C ATOM 404 NZ LYS A 312 20.337 -1.196 34.768 1.00 53.33 N ATOM 0 H LYS A 312 14.071 -3.534 34.797 1.00 64.42 H new ATOM 0 HA LYS A 312 14.740 -3.489 32.633 1.00 33.40 H new ATOM 0 HB2 LYS A 312 16.960 -4.895 34.152 1.00 53.54 H new ATOM 0 HB3 LYS A 312 17.155 -4.407 32.480 1.00 53.54 H new ATOM 0 HG2 LYS A 312 16.481 -2.039 33.256 1.00 63.03 H new ATOM 0 HG3 LYS A 312 16.698 -2.629 34.892 1.00 63.03 H new ATOM 0 HD2 LYS A 312 19.007 -3.491 33.520 1.00 12.31 H new ATOM 0 HD3 LYS A 312 18.712 -1.876 32.908 1.00 12.31 H new ATOM 0 HE2 LYS A 312 18.344 -1.298 35.481 1.00 64.25 H new ATOM 0 HE3 LYS A 312 19.281 -2.758 35.734 1.00 64.25 H new ATOM 0 HZ1 LYS A 312 20.696 -0.810 35.664 1.00 53.33 H new ATOM 0 HZ2 LYS A 312 21.050 -1.830 34.354 1.00 53.33 H new ATOM 0 HZ3 LYS A 312 20.142 -0.416 34.108 1.00 53.33 H new ATOM 418 N ASP A 313 13.686 -6.187 32.506 1.00 54.34 N ATOM 419 CA ASP A 313 13.318 -7.388 31.765 1.00 14.11 C ATOM 420 C ASP A 313 12.517 -7.032 30.516 1.00 33.44 C ATOM 421 O ASP A 313 11.286 -7.076 30.522 1.00 64.23 O ATOM 422 CB ASP A 313 12.507 -8.333 32.654 1.00 2.40 C ATOM 423 CG ASP A 313 12.510 -9.758 32.138 1.00 60.11 C ATOM 424 OD1 ASP A 313 12.153 -9.962 30.959 1.00 31.51 O ATOM 425 OD2 ASP A 313 12.869 -10.669 32.913 1.00 35.42 O ATOM 0 H ASP A 313 12.966 -5.848 33.144 1.00 54.34 H new ATOM 0 HA ASP A 313 14.235 -7.890 31.456 1.00 14.11 H new ATOM 0 HB2 ASP A 313 12.914 -8.315 33.665 1.00 2.40 H new ATOM 0 HB3 ASP A 313 11.479 -7.975 32.718 1.00 2.40 H new ATOM 430 N VAL A 314 13.223 -6.679 29.447 1.00 20.11 N ATOM 431 CA VAL A 314 12.578 -6.316 28.191 1.00 44.22 C ATOM 432 C VAL A 314 11.715 -7.458 27.666 1.00 44.43 C ATOM 433 O VAL A 314 10.629 -7.233 27.132 1.00 5.43 O ATOM 434 CB VAL A 314 13.615 -5.935 27.117 1.00 3.15 C ATOM 435 CG1 VAL A 314 12.925 -5.374 25.883 1.00 22.33 C ATOM 436 CG2 VAL A 314 14.619 -4.938 27.677 1.00 54.42 C ATOM 0 H VAL A 314 14.242 -6.637 29.426 1.00 20.11 H new ATOM 0 HA VAL A 314 11.946 -5.452 28.398 1.00 44.22 H new ATOM 0 HB VAL A 314 14.156 -6.835 26.823 1.00 3.15 H new ATOM 0 HG11 VAL A 314 13.674 -5.111 25.136 1.00 22.33 H new ATOM 0 HG12 VAL A 314 12.249 -6.124 25.471 1.00 22.33 H new ATOM 0 HG13 VAL A 314 12.357 -4.485 26.156 1.00 22.33 H new ATOM 0 HG21 VAL A 314 15.344 -4.680 26.905 1.00 54.42 H new ATOM 0 HG22 VAL A 314 14.096 -4.038 28.000 1.00 54.42 H new ATOM 0 HG23 VAL A 314 15.137 -5.382 28.527 1.00 54.42 H new ATOM 446 N GLN A 315 12.206 -8.683 27.821 1.00 4.11 N ATOM 447 CA GLN A 315 11.479 -9.861 27.362 1.00 44.51 C ATOM 448 C GLN A 315 10.088 -9.918 27.984 1.00 51.15 C ATOM 449 O GLN A 315 9.109 -10.234 27.309 1.00 72.54 O ATOM 450 CB GLN A 315 12.257 -11.132 27.705 1.00 22.14 C ATOM 451 CG GLN A 315 13.722 -11.076 27.304 1.00 24.13 C ATOM 452 CD GLN A 315 14.189 -12.345 26.618 1.00 15.01 C ATOM 453 OE1 GLN A 315 14.858 -12.296 25.586 1.00 72.23 O ATOM 454 NE2 GLN A 315 13.837 -13.491 27.190 1.00 53.15 N ATOM 0 H GLN A 315 13.104 -8.886 28.261 1.00 4.11 H new ATOM 0 HA GLN A 315 11.370 -9.791 26.280 1.00 44.51 H new ATOM 0 HB2 GLN A 315 12.189 -11.311 28.778 1.00 22.14 H new ATOM 0 HB3 GLN A 315 11.786 -11.981 27.210 1.00 22.14 H new ATOM 0 HG2 GLN A 315 13.880 -10.228 26.637 1.00 24.13 H new ATOM 0 HG3 GLN A 315 14.331 -10.902 28.191 1.00 24.13 H new ATOM 0 HE21 GLN A 315 13.282 -13.485 28.046 1.00 53.15 H new ATOM 0 HE22 GLN A 315 14.122 -14.377 26.774 1.00 53.15 H new ATOM 463 N MET A 316 10.008 -9.610 29.274 1.00 45.11 N ATOM 464 CA MET A 316 8.736 -9.626 29.986 1.00 10.11 C ATOM 465 C MET A 316 7.814 -8.523 29.476 1.00 12.02 C ATOM 466 O MET A 316 6.599 -8.707 29.387 1.00 21.13 O ATOM 467 CB MET A 316 8.966 -9.460 31.489 1.00 3.34 C ATOM 468 CG MET A 316 7.852 -10.044 32.343 1.00 4.41 C ATOM 469 SD MET A 316 7.148 -8.839 33.484 1.00 15.42 S ATOM 470 CE MET A 316 5.827 -8.157 32.484 1.00 31.42 C ATOM 0 H MET A 316 10.809 -9.346 29.848 1.00 45.11 H new ATOM 0 HA MET A 316 8.258 -10.588 29.803 1.00 10.11 H new ATOM 0 HB2 MET A 316 9.908 -9.938 31.759 1.00 3.34 H new ATOM 0 HB3 MET A 316 9.070 -8.399 31.717 1.00 3.34 H new ATOM 0 HG2 MET A 316 7.065 -10.427 31.694 1.00 4.41 H new ATOM 0 HG3 MET A 316 8.239 -10.891 32.909 1.00 4.41 H new ATOM 0 HE1 MET A 316 5.365 -7.323 33.012 1.00 31.42 H new ATOM 0 HE2 MET A 316 6.233 -7.806 31.535 1.00 31.42 H new ATOM 0 HE3 MET A 316 5.079 -8.927 32.296 1.00 31.42 H new ATOM 480 N LEU A 317 8.397 -7.377 29.143 1.00 64.22 N ATOM 481 CA LEU A 317 7.628 -6.244 28.642 1.00 55.23 C ATOM 482 C LEU A 317 6.976 -6.577 27.303 1.00 23.12 C ATOM 483 O LEU A 317 5.807 -6.268 27.078 1.00 53.21 O ATOM 484 CB LEU A 317 8.528 -5.016 28.492 1.00 22.51 C ATOM 485 CG LEU A 317 7.855 -3.751 27.960 1.00 41.05 C ATOM 486 CD1 LEU A 317 6.852 -3.215 28.969 1.00 0.30 C ATOM 487 CD2 LEU A 317 8.897 -2.693 27.626 1.00 13.22 C ATOM 0 H LEU A 317 9.401 -7.208 29.211 1.00 64.22 H new ATOM 0 HA LEU A 317 6.841 -6.024 29.364 1.00 55.23 H new ATOM 0 HB2 LEU A 317 8.964 -4.789 29.465 1.00 22.51 H new ATOM 0 HB3 LEU A 317 9.351 -5.273 27.825 1.00 22.51 H new ATOM 0 HG LEU A 317 7.318 -4.005 27.046 1.00 41.05 H new ATOM 0 HD11 LEU A 317 6.383 -2.314 28.573 1.00 0.30 H new ATOM 0 HD12 LEU A 317 6.088 -3.969 29.158 1.00 0.30 H new ATOM 0 HD13 LEU A 317 7.365 -2.977 29.901 1.00 0.30 H new ATOM 0 HD21 LEU A 317 8.400 -1.799 27.249 1.00 13.22 H new ATOM 0 HD22 LEU A 317 9.462 -2.442 28.524 1.00 13.22 H new ATOM 0 HD23 LEU A 317 9.576 -3.079 26.866 1.00 13.22 H new ATOM 499 N GLN A 318 7.741 -7.211 26.420 1.00 23.04 N ATOM 500 CA GLN A 318 7.237 -7.587 25.105 1.00 64.51 C ATOM 501 C GLN A 318 6.078 -8.571 25.227 1.00 40.20 C ATOM 502 O GLN A 318 5.155 -8.562 24.412 1.00 0.43 O ATOM 503 CB GLN A 318 8.357 -8.203 24.264 1.00 40.35 C ATOM 504 CG GLN A 318 9.467 -7.223 23.918 1.00 52.01 C ATOM 505 CD GLN A 318 10.134 -7.541 22.594 1.00 4.55 C ATOM 506 OE1 GLN A 318 9.691 -7.089 21.538 1.00 1.12 O ATOM 507 NE2 GLN A 318 11.207 -8.321 22.645 1.00 63.54 N ATOM 0 H GLN A 318 8.711 -7.475 26.592 1.00 23.04 H new ATOM 0 HA GLN A 318 6.874 -6.686 24.611 1.00 64.51 H new ATOM 0 HB2 GLN A 318 8.784 -9.047 24.805 1.00 40.35 H new ATOM 0 HB3 GLN A 318 7.932 -8.598 23.341 1.00 40.35 H new ATOM 0 HG2 GLN A 318 9.057 -6.214 23.881 1.00 52.01 H new ATOM 0 HG3 GLN A 318 10.216 -7.234 24.710 1.00 52.01 H new ATOM 0 HE21 GLN A 318 11.539 -8.673 23.543 1.00 63.54 H new ATOM 0 HE22 GLN A 318 11.699 -8.568 21.786 1.00 63.54 H new ATOM 516 N ASP A 319 6.133 -9.418 26.249 1.00 55.11 N ATOM 517 CA ASP A 319 5.086 -10.408 26.478 1.00 4.32 C ATOM 518 C ASP A 319 3.771 -9.731 26.850 1.00 75.40 C ATOM 519 O ASP A 319 2.701 -10.143 26.401 1.00 22.23 O ATOM 520 CB ASP A 319 5.506 -11.378 27.584 1.00 51.32 C ATOM 521 CG ASP A 319 5.343 -12.828 27.174 1.00 63.11 C ATOM 522 OD1 ASP A 319 4.248 -13.190 26.696 1.00 31.03 O ATOM 523 OD2 ASP A 319 6.311 -13.602 27.331 1.00 2.35 O ATOM 0 H ASP A 319 6.891 -9.439 26.932 1.00 55.11 H new ATOM 0 HA ASP A 319 4.938 -10.966 25.553 1.00 4.32 H new ATOM 0 HB2 ASP A 319 6.547 -11.193 27.849 1.00 51.32 H new ATOM 0 HB3 ASP A 319 4.911 -11.187 28.477 1.00 51.32 H new ATOM 528 N ALA A 320 3.857 -8.692 27.674 1.00 44.15 N ATOM 529 CA ALA A 320 2.674 -7.958 28.105 1.00 61.21 C ATOM 530 C ALA A 320 1.966 -7.313 26.919 1.00 54.32 C ATOM 531 O ALA A 320 0.742 -7.177 26.914 1.00 52.11 O ATOM 532 CB ALA A 320 3.053 -6.903 29.134 1.00 62.24 C ATOM 0 H ALA A 320 4.734 -8.340 28.057 1.00 44.15 H new ATOM 0 HA ALA A 320 1.985 -8.666 28.564 1.00 61.21 H new ATOM 0 HB1 ALA A 320 2.160 -6.363 29.447 1.00 62.24 H new ATOM 0 HB2 ALA A 320 3.507 -7.386 30.000 1.00 62.24 H new ATOM 0 HB3 ALA A 320 3.764 -6.204 28.694 1.00 62.24 H new ATOM 538 N ILE A 321 2.742 -6.916 25.916 1.00 21.31 N ATOM 539 CA ILE A 321 2.188 -6.285 24.725 1.00 71.43 C ATOM 540 C ILE A 321 1.387 -7.284 23.896 1.00 64.12 C ATOM 541 O ILE A 321 0.340 -6.949 23.342 1.00 3.12 O ATOM 542 CB ILE A 321 3.294 -5.675 23.844 1.00 4.15 C ATOM 543 CG1 ILE A 321 4.133 -4.685 24.655 1.00 24.24 C ATOM 544 CG2 ILE A 321 2.687 -4.991 22.629 1.00 61.24 C ATOM 545 CD1 ILE A 321 3.310 -3.632 25.362 1.00 54.51 C ATOM 0 H ILE A 321 3.757 -7.020 25.905 1.00 21.31 H new ATOM 0 HA ILE A 321 1.528 -5.488 25.068 1.00 71.43 H new ATOM 0 HB ILE A 321 3.945 -6.477 23.497 1.00 4.15 H new ATOM 0 HG12 ILE A 321 4.716 -5.235 25.394 1.00 24.24 H new ATOM 0 HG13 ILE A 321 4.843 -4.193 23.990 1.00 24.24 H new ATOM 0 HG21 ILE A 321 3.482 -4.565 22.016 1.00 61.24 H new ATOM 0 HG22 ILE A 321 2.128 -5.720 22.042 1.00 61.24 H new ATOM 0 HG23 ILE A 321 2.016 -4.197 22.956 1.00 61.24 H new ATOM 0 HD11 ILE A 321 3.971 -2.966 25.917 1.00 54.51 H new ATOM 0 HD12 ILE A 321 2.747 -3.056 24.627 1.00 54.51 H new ATOM 0 HD13 ILE A 321 2.618 -4.114 26.053 1.00 54.51 H new ATOM 557 N SER A 322 1.887 -8.513 23.816 1.00 33.40 N ATOM 558 CA SER A 322 1.219 -9.562 23.053 1.00 43.40 C ATOM 559 C SER A 322 -0.209 -9.769 23.549 1.00 65.20 C ATOM 560 O SER A 322 -1.079 -10.216 22.802 1.00 55.41 O ATOM 561 CB SER A 322 2.002 -10.872 23.154 1.00 71.22 C ATOM 562 OG SER A 322 2.025 -11.550 21.909 1.00 14.34 O ATOM 0 H SER A 322 2.752 -8.807 24.270 1.00 33.40 H new ATOM 0 HA SER A 322 1.180 -9.250 22.009 1.00 43.40 H new ATOM 0 HB2 SER A 322 3.022 -10.666 23.478 1.00 71.22 H new ATOM 0 HB3 SER A 322 1.550 -11.512 23.912 1.00 71.22 H new ATOM 0 HG SER A 322 2.533 -12.383 22.000 1.00 14.34 H new ATOM 568 N LYS A 323 -0.442 -9.442 24.816 1.00 65.05 N ATOM 569 CA LYS A 323 -1.763 -9.590 25.414 1.00 62.31 C ATOM 570 C LYS A 323 -2.599 -8.332 25.205 1.00 10.23 C ATOM 571 O LYS A 323 -3.816 -8.405 25.035 1.00 23.14 O ATOM 572 CB LYS A 323 -1.637 -9.890 26.909 1.00 12.15 C ATOM 573 CG LYS A 323 -0.361 -10.627 27.277 1.00 32.11 C ATOM 574 CD LYS A 323 -0.183 -10.716 28.783 1.00 30.44 C ATOM 575 CE LYS A 323 0.034 -12.153 29.235 1.00 50.42 C ATOM 576 NZ LYS A 323 -1.151 -13.008 28.950 1.00 30.54 N ATOM 0 H LYS A 323 0.268 -9.073 25.448 1.00 65.05 H new ATOM 0 HA LYS A 323 -2.266 -10.424 24.924 1.00 62.31 H new ATOM 0 HB2 LYS A 323 -1.678 -8.953 27.464 1.00 12.15 H new ATOM 0 HB3 LYS A 323 -2.494 -10.485 27.225 1.00 12.15 H new ATOM 0 HG2 LYS A 323 -0.384 -11.631 26.853 1.00 32.11 H new ATOM 0 HG3 LYS A 323 0.495 -10.115 26.838 1.00 32.11 H new ATOM 0 HD2 LYS A 323 0.668 -10.106 29.087 1.00 30.44 H new ATOM 0 HD3 LYS A 323 -1.063 -10.306 29.279 1.00 30.44 H new ATOM 0 HE2 LYS A 323 0.908 -12.564 28.731 1.00 50.42 H new ATOM 0 HE3 LYS A 323 0.245 -12.170 30.304 1.00 50.42 H new ATOM 0 HZ1 LYS A 323 -1.155 -13.822 29.597 1.00 30.54 H new ATOM 0 HZ2 LYS A 323 -2.020 -12.453 29.086 1.00 30.54 H new ATOM 0 HZ3 LYS A 323 -1.107 -13.346 27.968 1.00 30.54 H new ATOM 590 N MET A 324 -1.938 -7.179 25.218 1.00 51.11 N ATOM 591 CA MET A 324 -2.621 -5.905 25.027 1.00 14.32 C ATOM 592 C MET A 324 -2.989 -5.699 23.561 1.00 22.00 C ATOM 593 O MET A 324 -2.545 -6.447 22.689 1.00 2.44 O ATOM 594 CB MET A 324 -1.740 -4.752 25.511 1.00 40.42 C ATOM 595 CG MET A 324 -1.858 -4.481 27.002 1.00 43.31 C ATOM 596 SD MET A 324 -3.126 -3.258 27.388 1.00 64.12 S ATOM 597 CE MET A 324 -3.838 -3.966 28.871 1.00 54.04 C ATOM 0 H MET A 324 -0.931 -7.101 25.359 1.00 51.11 H new ATOM 0 HA MET A 324 -3.539 -5.922 25.614 1.00 14.32 H new ATOM 0 HB2 MET A 324 -0.700 -4.975 25.272 1.00 40.42 H new ATOM 0 HB3 MET A 324 -2.006 -3.848 24.964 1.00 40.42 H new ATOM 0 HG2 MET A 324 -2.088 -5.412 27.519 1.00 43.31 H new ATOM 0 HG3 MET A 324 -0.897 -4.134 27.381 1.00 43.31 H new ATOM 0 HE1 MET A 324 -4.640 -3.322 29.233 1.00 54.04 H new ATOM 0 HE2 MET A 324 -4.239 -4.954 28.646 1.00 54.04 H new ATOM 0 HE3 MET A 324 -3.069 -4.053 29.638 1.00 54.04 H new ATOM 607 N ASP A 325 -3.801 -4.682 23.297 1.00 75.14 N ATOM 608 CA ASP A 325 -4.228 -4.378 21.936 1.00 42.15 C ATOM 609 C ASP A 325 -3.078 -3.786 21.125 1.00 33.55 C ATOM 610 O ASP A 325 -2.087 -3.302 21.671 1.00 25.52 O ATOM 611 CB ASP A 325 -5.409 -3.406 21.953 1.00 4.03 C ATOM 612 CG ASP A 325 -6.746 -4.119 21.903 1.00 2.43 C ATOM 613 OD1 ASP A 325 -7.279 -4.457 22.981 1.00 63.31 O ATOM 614 OD2 ASP A 325 -7.260 -4.337 20.787 1.00 42.25 O ATOM 0 H ASP A 325 -4.177 -4.054 24.007 1.00 75.14 H new ATOM 0 HA ASP A 325 -4.541 -5.309 21.464 1.00 42.15 H new ATOM 0 HB2 ASP A 325 -5.360 -2.795 22.854 1.00 4.03 H new ATOM 0 HB3 ASP A 325 -5.330 -2.728 21.103 1.00 4.03 H new ATOM 619 N PRO A 326 -3.212 -3.826 19.791 1.00 32.44 N ATOM 620 CA PRO A 326 -2.194 -3.299 18.878 1.00 73.34 C ATOM 621 C PRO A 326 -2.108 -1.778 18.922 1.00 50.54 C ATOM 622 O PRO A 326 -1.017 -1.206 18.902 1.00 14.23 O ATOM 623 CB PRO A 326 -2.676 -3.768 17.502 1.00 25.12 C ATOM 624 CG PRO A 326 -4.148 -3.940 17.654 1.00 25.02 C ATOM 625 CD PRO A 326 -4.368 -4.389 19.072 1.00 2.45 C ATOM 0 HA PRO A 326 -1.194 -3.648 19.137 1.00 73.34 H new ATOM 0 HB2 PRO A 326 -2.441 -3.036 16.730 1.00 25.12 H new ATOM 0 HB3 PRO A 326 -2.196 -4.703 17.212 1.00 25.12 H new ATOM 0 HG2 PRO A 326 -4.673 -3.006 17.455 1.00 25.02 H new ATOM 0 HG3 PRO A 326 -4.530 -4.677 16.948 1.00 25.02 H new ATOM 0 HD2 PRO A 326 -5.311 -4.014 19.471 1.00 2.45 H new ATOM 0 HD3 PRO A 326 -4.399 -5.476 19.149 1.00 2.45 H new ATOM 633 N THR A 327 -3.265 -1.125 18.981 1.00 21.12 N ATOM 634 CA THR A 327 -3.320 0.331 19.027 1.00 21.53 C ATOM 635 C THR A 327 -2.750 0.861 20.338 1.00 41.12 C ATOM 636 O THR A 327 -2.016 1.850 20.352 1.00 74.25 O ATOM 637 CB THR A 327 -4.763 0.844 18.863 1.00 30.42 C ATOM 638 OG1 THR A 327 -5.576 -0.167 18.257 1.00 73.00 O ATOM 639 CG2 THR A 327 -4.796 2.105 18.014 1.00 45.13 C ATOM 0 H THR A 327 -4.177 -1.582 18.998 1.00 21.12 H new ATOM 0 HA THR A 327 -2.716 0.697 18.197 1.00 21.53 H new ATOM 0 HB THR A 327 -5.156 1.081 19.852 1.00 30.42 H new ATOM 0 HG1 THR A 327 -6.492 0.166 18.158 1.00 73.00 H new ATOM 0 HG21 THR A 327 -5.826 2.448 17.912 1.00 45.13 H new ATOM 0 HG22 THR A 327 -4.200 2.882 18.493 1.00 45.13 H new ATOM 0 HG23 THR A 327 -4.386 1.890 17.027 1.00 45.13 H new ATOM 647 N ASP A 328 -3.091 0.198 21.437 1.00 10.12 N ATOM 648 CA ASP A 328 -2.611 0.602 22.754 1.00 53.43 C ATOM 649 C ASP A 328 -1.104 0.397 22.869 1.00 11.33 C ATOM 650 O ASP A 328 -0.402 1.209 23.472 1.00 62.51 O ATOM 651 CB ASP A 328 -3.331 -0.188 23.847 1.00 15.13 C ATOM 652 CG ASP A 328 -4.485 0.585 24.456 1.00 2.11 C ATOM 653 OD1 ASP A 328 -5.591 0.556 23.877 1.00 61.54 O ATOM 654 OD2 ASP A 328 -4.282 1.219 25.512 1.00 23.04 O ATOM 0 H ASP A 328 -3.698 -0.622 21.443 1.00 10.12 H new ATOM 0 HA ASP A 328 -2.826 1.663 22.883 1.00 53.43 H new ATOM 0 HB2 ASP A 328 -3.704 -1.123 23.429 1.00 15.13 H new ATOM 0 HB3 ASP A 328 -2.620 -0.450 24.630 1.00 15.13 H new ATOM 659 N ALA A 329 -0.614 -0.693 22.289 1.00 71.22 N ATOM 660 CA ALA A 329 0.809 -1.004 22.326 1.00 24.50 C ATOM 661 C ALA A 329 1.619 0.037 21.561 1.00 61.32 C ATOM 662 O ALA A 329 2.686 0.460 22.007 1.00 71.41 O ATOM 663 CB ALA A 329 1.061 -2.393 21.758 1.00 31.40 C ATOM 0 H ALA A 329 -1.182 -1.376 21.788 1.00 71.22 H new ATOM 0 HA ALA A 329 1.132 -0.985 23.367 1.00 24.50 H new ATOM 0 HB1 ALA A 329 2.128 -2.612 21.792 1.00 31.40 H new ATOM 0 HB2 ALA A 329 0.520 -3.132 22.350 1.00 31.40 H new ATOM 0 HB3 ALA A 329 0.715 -2.432 20.725 1.00 31.40 H new ATOM 669 N LYS A 330 1.106 0.446 20.405 1.00 3.25 N ATOM 670 CA LYS A 330 1.781 1.439 19.577 1.00 32.43 C ATOM 671 C LYS A 330 1.904 2.769 20.313 1.00 33.15 C ATOM 672 O LYS A 330 2.902 3.476 20.174 1.00 14.54 O ATOM 673 CB LYS A 330 1.021 1.639 18.264 1.00 31.31 C ATOM 674 CG LYS A 330 1.573 2.765 17.407 1.00 21.32 C ATOM 675 CD LYS A 330 0.755 2.954 16.141 1.00 42.23 C ATOM 676 CE LYS A 330 1.067 1.880 15.110 1.00 33.11 C ATOM 677 NZ LYS A 330 2.316 2.179 14.357 1.00 40.40 N ATOM 0 H LYS A 330 0.225 0.105 20.020 1.00 3.25 H new ATOM 0 HA LYS A 330 2.784 1.072 19.358 1.00 32.43 H new ATOM 0 HB2 LYS A 330 1.050 0.711 17.693 1.00 31.31 H new ATOM 0 HB3 LYS A 330 -0.026 1.844 18.488 1.00 31.31 H new ATOM 0 HG2 LYS A 330 1.577 3.692 17.981 1.00 21.32 H new ATOM 0 HG3 LYS A 330 2.608 2.549 17.144 1.00 21.32 H new ATOM 0 HD2 LYS A 330 -0.307 2.928 16.385 1.00 42.23 H new ATOM 0 HD3 LYS A 330 0.960 3.937 15.717 1.00 42.23 H new ATOM 0 HE2 LYS A 330 1.166 0.916 15.609 1.00 33.11 H new ATOM 0 HE3 LYS A 330 0.234 1.794 14.412 1.00 33.11 H new ATOM 0 HZ1 LYS A 330 2.493 1.423 13.665 1.00 40.40 H new ATOM 0 HZ2 LYS A 330 2.213 3.087 13.860 1.00 40.40 H new ATOM 0 HZ3 LYS A 330 3.116 2.236 15.020 1.00 40.40 H new ATOM 691 N TYR A 331 0.884 3.102 21.097 1.00 4.23 N ATOM 692 CA TYR A 331 0.878 4.348 21.855 1.00 42.02 C ATOM 693 C TYR A 331 1.921 4.314 22.968 1.00 32.11 C ATOM 694 O TYR A 331 2.659 5.278 23.173 1.00 23.20 O ATOM 695 CB TYR A 331 -0.509 4.602 22.447 1.00 2.24 C ATOM 696 CG TYR A 331 -0.495 5.522 23.647 1.00 14.50 C ATOM 697 CD1 TYR A 331 -0.249 6.882 23.502 1.00 50.00 C ATOM 698 CD2 TYR A 331 -0.730 5.032 24.926 1.00 52.12 C ATOM 699 CE1 TYR A 331 -0.235 7.726 24.595 1.00 10.14 C ATOM 700 CE2 TYR A 331 -0.720 5.869 26.025 1.00 44.11 C ATOM 701 CZ TYR A 331 -0.471 7.215 25.855 1.00 51.14 C ATOM 702 OH TYR A 331 -0.459 8.053 26.946 1.00 35.12 O ATOM 0 H TYR A 331 0.051 2.527 21.224 1.00 4.23 H new ATOM 0 HA TYR A 331 1.129 5.160 21.173 1.00 42.02 H new ATOM 0 HB2 TYR A 331 -1.150 5.032 21.677 1.00 2.24 H new ATOM 0 HB3 TYR A 331 -0.952 3.649 22.735 1.00 2.24 H new ATOM 0 HD1 TYR A 331 -0.066 7.286 22.517 1.00 50.00 H new ATOM 0 HD2 TYR A 331 -0.924 3.978 25.063 1.00 52.12 H new ATOM 0 HE1 TYR A 331 -0.040 8.780 24.464 1.00 10.14 H new ATOM 0 HE2 TYR A 331 -0.906 5.472 27.012 1.00 44.11 H new ATOM 0 HH TYR A 331 -0.644 7.536 27.758 1.00 35.12 H new ATOM 712 N HIS A 332 1.975 3.196 23.685 1.00 63.32 N ATOM 713 CA HIS A 332 2.928 3.033 24.777 1.00 11.53 C ATOM 714 C HIS A 332 4.361 3.049 24.255 1.00 44.00 C ATOM 715 O HIS A 332 5.235 3.697 24.831 1.00 53.44 O ATOM 716 CB HIS A 332 2.660 1.728 25.526 1.00 32.32 C ATOM 717 CG HIS A 332 1.487 1.800 26.455 1.00 22.12 C ATOM 718 ND1 HIS A 332 0.756 2.858 26.877 1.00 62.22 N flip ATOM 719 CD2 HIS A 332 0.942 0.691 27.067 1.00 20.13 C flip ATOM 720 CE1 HIS A 332 -0.208 2.374 27.727 1.00 44.15 C flip ATOM 721 NE2 HIS A 332 -0.075 1.063 27.824 1.00 73.45 N flip ATOM 0 H HIS A 332 1.370 2.390 23.529 1.00 63.32 H new ATOM 0 HA HIS A 332 2.801 3.870 25.464 1.00 11.53 H new ATOM 0 HB2 HIS A 332 2.491 0.931 24.802 1.00 32.32 H new ATOM 0 HB3 HIS A 332 3.548 1.457 26.096 1.00 32.32 H new ATOM 0 HD1 HIS A 332 0.895 3.833 26.613 1.00 62.22 H new ATOM 0 HD2 HIS A 332 1.292 -0.324 26.946 1.00 20.13 H new ATOM 0 HE1 HIS A 332 -0.954 2.968 28.234 1.00 44.15 H new ATOM 729 N MET A 333 4.596 2.330 23.162 1.00 54.31 N ATOM 730 CA MET A 333 5.923 2.262 22.562 1.00 2.34 C ATOM 731 C MET A 333 6.351 3.628 22.034 1.00 64.44 C ATOM 732 O MET A 333 7.520 4.002 22.131 1.00 33.43 O ATOM 733 CB MET A 333 5.943 1.235 21.429 1.00 34.43 C ATOM 734 CG MET A 333 5.532 -0.162 21.868 1.00 13.42 C ATOM 735 SD MET A 333 6.887 -1.347 21.774 1.00 45.55 S ATOM 736 CE MET A 333 6.007 -2.888 22.013 1.00 3.11 C ATOM 0 H MET A 333 3.884 1.786 22.674 1.00 54.31 H new ATOM 0 HA MET A 333 6.628 1.953 23.334 1.00 2.34 H new ATOM 0 HB2 MET A 333 5.275 1.569 20.635 1.00 34.43 H new ATOM 0 HB3 MET A 333 6.946 1.193 21.005 1.00 34.43 H new ATOM 0 HG2 MET A 333 5.160 -0.122 22.892 1.00 13.42 H new ATOM 0 HG3 MET A 333 4.709 -0.507 21.243 1.00 13.42 H new ATOM 0 HE1 MET A 333 6.523 -3.489 22.762 1.00 3.11 H new ATOM 0 HE2 MET A 333 4.992 -2.679 22.352 1.00 3.11 H new ATOM 0 HE3 MET A 333 5.969 -3.435 21.071 1.00 3.11 H new ATOM 746 N GLN A 334 5.399 4.366 21.474 1.00 75.12 N ATOM 747 CA GLN A 334 5.679 5.689 20.929 1.00 71.00 C ATOM 748 C GLN A 334 6.103 6.653 22.032 1.00 52.20 C ATOM 749 O GLN A 334 6.948 7.523 21.819 1.00 72.23 O ATOM 750 CB GLN A 334 4.449 6.236 20.202 1.00 31.42 C ATOM 751 CG GLN A 334 4.453 5.961 18.707 1.00 25.42 C ATOM 752 CD GLN A 334 4.942 7.145 17.897 1.00 4.23 C ATOM 753 OE1 GLN A 334 4.151 7.979 17.456 1.00 3.43 O ATOM 754 NE2 GLN A 334 6.253 7.225 17.697 1.00 13.52 N ATOM 0 H GLN A 334 4.427 4.071 21.386 1.00 75.12 H new ATOM 0 HA GLN A 334 6.500 5.595 20.218 1.00 71.00 H new ATOM 0 HB2 GLN A 334 3.553 5.797 20.641 1.00 31.42 H new ATOM 0 HB3 GLN A 334 4.390 7.312 20.365 1.00 31.42 H new ATOM 0 HG2 GLN A 334 5.087 5.099 18.502 1.00 25.42 H new ATOM 0 HG3 GLN A 334 3.445 5.698 18.387 1.00 25.42 H new ATOM 0 HE21 GLN A 334 6.872 6.511 18.081 1.00 13.52 H new ATOM 0 HE22 GLN A 334 6.640 8.000 17.159 1.00 13.52 H new ATOM 763 N ARG A 335 5.510 6.493 23.211 1.00 42.42 N ATOM 764 CA ARG A 335 5.825 7.351 24.347 1.00 44.02 C ATOM 765 C ARG A 335 7.232 7.070 24.866 1.00 5.12 C ATOM 766 O ARG A 335 7.984 7.993 25.183 1.00 52.23 O ATOM 767 CB ARG A 335 4.806 7.144 25.468 1.00 34.40 C ATOM 768 CG ARG A 335 3.432 7.715 25.156 1.00 44.53 C ATOM 769 CD ARG A 335 3.505 9.204 24.851 1.00 33.50 C ATOM 770 NE ARG A 335 4.121 9.956 25.941 1.00 71.04 N ATOM 771 CZ ARG A 335 3.958 11.263 26.115 1.00 21.33 C ATOM 772 NH1 ARG A 335 3.202 11.958 25.277 1.00 62.12 N ATOM 773 NH2 ARG A 335 4.552 11.877 27.131 1.00 73.50 N ATOM 0 H ARG A 335 4.809 5.777 23.404 1.00 42.42 H new ATOM 0 HA ARG A 335 5.780 8.387 24.011 1.00 44.02 H new ATOM 0 HB2 ARG A 335 4.710 6.077 25.667 1.00 34.40 H new ATOM 0 HB3 ARG A 335 5.183 7.606 26.380 1.00 34.40 H new ATOM 0 HG2 ARG A 335 3.003 7.188 24.304 1.00 44.53 H new ATOM 0 HG3 ARG A 335 2.766 7.548 26.003 1.00 44.53 H new ATOM 0 HD2 ARG A 335 4.076 9.359 23.936 1.00 33.50 H new ATOM 0 HD3 ARG A 335 2.501 9.586 24.669 1.00 33.50 H new ATOM 0 HE ARG A 335 4.708 9.450 26.604 1.00 71.04 H new ATOM 0 HH11 ARG A 335 2.743 11.490 24.496 1.00 62.12 H new ATOM 0 HH12 ARG A 335 3.079 12.961 25.413 1.00 62.12 H new ATOM 0 HH21 ARG A 335 5.134 11.345 27.778 1.00 73.50 H new ATOM 0 HH22 ARG A 335 4.427 12.880 27.264 1.00 73.50 H new ATOM 787 N CYS A 336 7.581 5.791 24.951 1.00 5.34 N ATOM 788 CA CYS A 336 8.898 5.389 25.434 1.00 71.53 C ATOM 789 C CYS A 336 9.994 5.872 24.490 1.00 60.12 C ATOM 790 O CYS A 336 11.050 6.328 24.931 1.00 73.45 O ATOM 791 CB CYS A 336 8.967 3.868 25.579 1.00 23.32 C ATOM 792 SG CYS A 336 10.409 3.116 24.789 1.00 61.42 S ATOM 0 H CYS A 336 6.971 5.015 24.692 1.00 5.34 H new ATOM 0 HA CYS A 336 9.056 5.848 26.410 1.00 71.53 H new ATOM 0 HB2 CYS A 336 8.974 3.615 26.639 1.00 23.32 H new ATOM 0 HB3 CYS A 336 8.064 3.432 25.153 1.00 23.32 H new ATOM 0 HG CYS A 336 10.380 1.829 24.968 1.00 61.42 H new ATOM 798 N ILE A 337 9.737 5.768 23.190 1.00 31.34 N ATOM 799 CA ILE A 337 10.702 6.194 22.185 1.00 61.33 C ATOM 800 C ILE A 337 10.853 7.711 22.175 1.00 55.10 C ATOM 801 O ILE A 337 11.965 8.235 22.117 1.00 63.52 O ATOM 802 CB ILE A 337 10.294 5.720 20.777 1.00 43.51 C ATOM 803 CG1 ILE A 337 10.161 4.197 20.746 1.00 21.40 C ATOM 804 CG2 ILE A 337 11.309 6.190 19.746 1.00 65.14 C ATOM 805 CD1 ILE A 337 9.239 3.693 19.658 1.00 31.41 C ATOM 0 H ILE A 337 8.869 5.392 22.809 1.00 31.34 H new ATOM 0 HA ILE A 337 11.656 5.739 22.451 1.00 61.33 H new ATOM 0 HB ILE A 337 9.326 6.155 20.530 1.00 43.51 H new ATOM 0 HG12 ILE A 337 11.148 3.757 20.607 1.00 21.40 H new ATOM 0 HG13 ILE A 337 9.792 3.853 21.712 1.00 21.40 H new ATOM 0 HG21 ILE A 337 11.007 5.848 18.756 1.00 65.14 H new ATOM 0 HG22 ILE A 337 11.358 7.279 19.754 1.00 65.14 H new ATOM 0 HG23 ILE A 337 12.290 5.781 19.988 1.00 65.14 H new ATOM 0 HD11 ILE A 337 9.193 2.605 19.696 1.00 31.41 H new ATOM 0 HD12 ILE A 337 8.241 4.104 19.808 1.00 31.41 H new ATOM 0 HD13 ILE A 337 9.618 4.007 18.685 1.00 31.41 H new ATOM 817 N ASP A 338 9.726 8.412 22.234 1.00 14.01 N ATOM 818 CA ASP A 338 9.731 9.870 22.235 1.00 4.32 C ATOM 819 C ASP A 338 10.383 10.410 23.504 1.00 1.25 C ATOM 820 O ASP A 338 10.967 11.494 23.502 1.00 64.44 O ATOM 821 CB ASP A 338 8.305 10.407 22.111 1.00 13.35 C ATOM 822 CG ASP A 338 7.692 10.117 20.755 1.00 5.23 C ATOM 823 OD1 ASP A 338 8.416 9.607 19.875 1.00 22.10 O ATOM 824 OD2 ASP A 338 6.490 10.401 20.574 1.00 53.22 O ATOM 0 H ASP A 338 8.797 7.994 22.282 1.00 14.01 H new ATOM 0 HA ASP A 338 10.313 10.207 21.377 1.00 4.32 H new ATOM 0 HB2 ASP A 338 7.684 9.963 22.889 1.00 13.35 H new ATOM 0 HB3 ASP A 338 8.309 11.484 22.282 1.00 13.35 H new ATOM 829 N SER A 339 10.277 9.648 24.588 1.00 25.22 N ATOM 830 CA SER A 339 10.852 10.052 25.866 1.00 22.20 C ATOM 831 C SER A 339 12.193 9.363 26.101 1.00 60.23 C ATOM 832 O SER A 339 12.843 9.577 27.123 1.00 21.41 O ATOM 833 CB SER A 339 9.890 9.723 27.009 1.00 71.31 C ATOM 834 OG SER A 339 8.916 10.741 27.165 1.00 24.40 O ATOM 0 H SER A 339 9.798 8.748 24.607 1.00 25.22 H new ATOM 0 HA SER A 339 11.017 11.129 25.838 1.00 22.20 H new ATOM 0 HB2 SER A 339 9.397 8.771 26.811 1.00 71.31 H new ATOM 0 HB3 SER A 339 10.450 9.605 27.937 1.00 71.31 H new ATOM 0 HG SER A 339 8.729 10.871 28.118 1.00 24.40 H new ATOM 840 N GLY A 340 12.601 8.534 25.145 1.00 73.45 N ATOM 841 CA GLY A 340 13.861 7.825 25.265 1.00 45.00 C ATOM 842 C GLY A 340 13.999 7.109 26.594 1.00 63.33 C ATOM 843 O GLY A 340 15.102 6.978 27.126 1.00 45.31 O ATOM 0 H GLY A 340 12.081 8.341 24.289 1.00 73.45 H new ATOM 0 HA2 GLY A 340 13.945 7.100 24.455 1.00 45.00 H new ATOM 0 HA3 GLY A 340 14.684 8.530 25.149 1.00 45.00 H new