USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 488 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 44 MET CE :methyl -99:sc=-0.00926 (180deg=0) USER MOD Set 1.2: A 46 THR OG1 : rot -140:sc=-0.00149 USER MOD Single : A 22 GLN : amide:sc= -0.0235 K(o=-0.024,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0121) USER MOD Single : A 36 LYS NZ :NH3+ 176:sc= -4.4! (180deg=-4.64!) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.437 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= -0.53 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0145 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl -174:sc= -0.0148 (180deg=-0.0432) USER MOD Single : A 57 SER OG : rot 160:sc= 0 USER MOD Single : A 59 THR OG1 : rot 160:sc= -0.725 USER MOD Single : A 60 LYS NZ :NH3+ -127:sc= -0.0814 (180deg=-1.3) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.0368 X(o=-0.037,f=-0.47) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.225) USER MOD Single : A 75 THR OG1 : rot -160:sc= -0.873 USER MOD Single : A 77 LYS NZ :NH3+ -157:sc= -0.0945 (180deg=-0.528) USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ 171:sc= -3.44! (180deg=-3.59) USER MOD ----------------------------------------------------------------- ATOM 132 N GLU A 12 -5.984 6.205 -9.792 1.00 0.00 N ATOM 133 CA GLU A 12 -4.899 6.778 -9.004 1.00 0.00 C ATOM 134 C GLU A 12 -4.897 6.212 -7.587 1.00 0.00 C ATOM 135 O GLU A 12 -4.498 6.888 -6.638 1.00 0.00 O ATOM 136 CB GLU A 12 -5.023 8.302 -8.957 1.00 0.00 C ATOM 137 CG GLU A 12 -6.314 8.788 -8.318 1.00 0.00 C ATOM 138 CD GLU A 12 -6.772 10.122 -8.872 1.00 0.00 C ATOM 139 OE1 GLU A 12 -5.996 10.751 -9.622 1.00 0.00 O ATOM 140 OE2 GLU A 12 -7.907 10.538 -8.556 1.00 0.00 O ATOM 0 HA GLU A 12 -3.957 6.512 -9.483 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -4.177 8.710 -8.403 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -4.959 8.695 -9.972 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.096 8.045 -8.477 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.171 8.876 -7.241 1.00 0.00 H new ATOM 147 N ILE A 13 -5.348 4.969 -7.452 1.00 0.00 N ATOM 148 CA ILE A 13 -5.398 4.313 -6.151 1.00 0.00 C ATOM 149 C ILE A 13 -5.077 2.827 -6.273 1.00 0.00 C ATOM 150 O ILE A 13 -5.531 2.158 -7.201 1.00 0.00 O ATOM 151 CB ILE A 13 -6.780 4.476 -5.492 1.00 0.00 C ATOM 152 CG1 ILE A 13 -7.172 5.954 -5.436 1.00 0.00 C ATOM 153 CG2 ILE A 13 -6.776 3.870 -4.096 1.00 0.00 C ATOM 154 CD1 ILE A 13 -8.463 6.209 -4.689 1.00 0.00 C ATOM 0 H ILE A 13 -5.684 4.397 -8.227 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.647 4.794 -5.525 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.518 3.947 -6.095 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.369 6.517 -4.960 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.269 6.335 -6.453 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.760 3.993 -3.643 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.537 2.809 -4.161 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.029 4.374 -3.483 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.679 7.277 -4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -9.278 5.674 -5.177 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.364 5.859 -3.661 1.00 0.00 H new ATOM 166 N ILE A 14 -4.293 2.318 -5.329 1.00 0.00 N ATOM 167 CA ILE A 14 -3.914 0.910 -5.328 1.00 0.00 C ATOM 168 C ILE A 14 -4.002 0.317 -3.926 1.00 0.00 C ATOM 169 O ILE A 14 -3.332 0.781 -3.004 1.00 0.00 O ATOM 170 CB ILE A 14 -2.486 0.712 -5.869 1.00 0.00 C ATOM 171 CG1 ILE A 14 -2.176 1.752 -6.947 1.00 0.00 C ATOM 172 CG2 ILE A 14 -2.319 -0.696 -6.421 1.00 0.00 C ATOM 173 CD1 ILE A 14 -0.710 1.827 -7.311 1.00 0.00 C ATOM 0 H ILE A 14 -3.908 2.859 -4.555 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.617 0.394 -5.982 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.781 0.846 -5.048 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.753 1.519 -7.842 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.507 2.731 -6.601 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.304 -0.820 -6.800 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.502 -1.422 -5.628 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.031 -0.856 -7.231 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.565 2.585 -8.081 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.129 2.091 -6.427 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.379 0.859 -7.688 1.00 0.00 H new ATOM 185 N GLU A 15 -4.830 -0.711 -3.775 1.00 0.00 N ATOM 186 CA GLU A 15 -5.004 -1.368 -2.485 1.00 0.00 C ATOM 187 C GLU A 15 -4.359 -2.751 -2.487 1.00 0.00 C ATOM 188 O GLU A 15 -4.433 -3.481 -3.475 1.00 0.00 O ATOM 189 CB GLU A 15 -6.491 -1.486 -2.144 1.00 0.00 C ATOM 190 CG GLU A 15 -6.768 -2.345 -0.921 1.00 0.00 C ATOM 191 CD GLU A 15 -8.213 -2.799 -0.843 1.00 0.00 C ATOM 192 OE1 GLU A 15 -9.092 -2.071 -1.350 1.00 0.00 O ATOM 193 OE2 GLU A 15 -8.464 -3.882 -0.274 1.00 0.00 O ATOM 0 H GLU A 15 -5.391 -1.107 -4.529 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.512 -0.759 -1.727 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.897 -0.488 -1.977 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.019 -1.906 -3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.117 -3.219 -0.940 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.519 -1.782 -0.022 1.00 0.00 H new ATOM 200 N GLY A 16 -3.727 -3.105 -1.372 1.00 0.00 N ATOM 201 CA GLY A 16 -3.078 -4.399 -1.267 1.00 0.00 C ATOM 202 C GLY A 16 -2.860 -4.823 0.172 1.00 0.00 C ATOM 203 O GLY A 16 -3.111 -4.051 1.097 1.00 0.00 O ATOM 0 H GLY A 16 -3.653 -2.519 -0.540 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.684 -5.149 -1.776 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.118 -4.363 -1.782 1.00 0.00 H new ATOM 207 N GLU A 17 -2.395 -6.053 0.362 1.00 0.00 N ATOM 208 CA GLU A 17 -2.146 -6.578 1.699 1.00 0.00 C ATOM 209 C GLU A 17 -0.721 -6.269 2.149 1.00 0.00 C ATOM 210 O GLU A 17 0.241 -6.843 1.639 1.00 0.00 O ATOM 211 CB GLU A 17 -2.387 -8.089 1.731 1.00 0.00 C ATOM 212 CG GLU A 17 -2.207 -8.705 3.108 1.00 0.00 C ATOM 213 CD GLU A 17 -2.383 -10.211 3.101 1.00 0.00 C ATOM 214 OE1 GLU A 17 -3.537 -10.675 3.212 1.00 0.00 O ATOM 215 OE2 GLU A 17 -1.365 -10.926 2.985 1.00 0.00 O ATOM 0 H GLU A 17 -2.183 -6.705 -0.393 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.838 -6.092 2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.398 -8.295 1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.703 -8.572 1.034 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.213 -8.461 3.484 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.926 -8.262 3.797 1.00 0.00 H new ATOM 222 N VAL A 18 -0.594 -5.357 3.108 1.00 0.00 N ATOM 223 CA VAL A 18 0.712 -4.971 3.628 1.00 0.00 C ATOM 224 C VAL A 18 1.531 -6.196 4.019 1.00 0.00 C ATOM 225 O VAL A 18 1.186 -6.914 4.957 1.00 0.00 O ATOM 226 CB VAL A 18 0.578 -4.045 4.851 1.00 0.00 C ATOM 227 CG1 VAL A 18 1.951 -3.650 5.375 1.00 0.00 C ATOM 228 CG2 VAL A 18 -0.242 -2.813 4.498 1.00 0.00 C ATOM 0 H VAL A 18 -1.380 -4.872 3.540 1.00 0.00 H new ATOM 0 HA VAL A 18 1.225 -4.434 2.830 1.00 0.00 H new ATOM 0 HB VAL A 18 0.057 -4.587 5.640 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.836 -2.996 6.239 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.500 -4.545 5.668 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.502 -3.126 4.594 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.327 -2.169 5.374 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.250 -2.267 3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.237 -3.119 4.175 1.00 0.00 H new ATOM 238 N VAL A 19 2.620 -6.429 3.293 1.00 0.00 N ATOM 239 CA VAL A 19 3.491 -7.567 3.565 1.00 0.00 C ATOM 240 C VAL A 19 4.712 -7.143 4.373 1.00 0.00 C ATOM 241 O VAL A 19 5.004 -7.719 5.421 1.00 0.00 O ATOM 242 CB VAL A 19 3.961 -8.238 2.260 1.00 0.00 C ATOM 243 CG1 VAL A 19 5.085 -9.223 2.541 1.00 0.00 C ATOM 244 CG2 VAL A 19 2.796 -8.929 1.568 1.00 0.00 C ATOM 0 H VAL A 19 2.920 -5.845 2.512 1.00 0.00 H new ATOM 0 HA VAL A 19 2.906 -8.283 4.143 1.00 0.00 H new ATOM 0 HB VAL A 19 4.345 -7.467 1.592 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.404 -9.687 1.608 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.927 -8.696 2.990 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.731 -9.993 3.227 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.145 -9.398 0.648 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.381 -9.690 2.228 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.026 -8.195 1.331 1.00 0.00 H new ATOM 254 N GLU A 20 5.421 -6.133 3.880 1.00 0.00 N ATOM 255 CA GLU A 20 6.611 -5.632 4.557 1.00 0.00 C ATOM 256 C GLU A 20 6.712 -4.115 4.430 1.00 0.00 C ATOM 257 O GLU A 20 6.360 -3.543 3.398 1.00 0.00 O ATOM 258 CB GLU A 20 7.867 -6.288 3.980 1.00 0.00 C ATOM 259 CG GLU A 20 9.157 -5.796 4.615 1.00 0.00 C ATOM 260 CD GLU A 20 10.279 -6.812 4.521 1.00 0.00 C ATOM 261 OE1 GLU A 20 9.989 -8.024 4.610 1.00 0.00 O ATOM 262 OE2 GLU A 20 11.445 -6.397 4.358 1.00 0.00 O ATOM 0 H GLU A 20 5.192 -5.645 3.014 1.00 0.00 H new ATOM 0 HA GLU A 20 6.530 -5.886 5.614 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.796 -7.368 4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.905 -6.099 2.907 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.468 -4.872 4.128 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.974 -5.558 5.663 1.00 0.00 H new ATOM 269 N ILE A 21 7.194 -3.470 5.487 1.00 0.00 N ATOM 270 CA ILE A 21 7.342 -2.020 5.494 1.00 0.00 C ATOM 271 C ILE A 21 8.724 -1.610 5.993 1.00 0.00 C ATOM 272 O ILE A 21 8.957 -1.523 7.198 1.00 0.00 O ATOM 273 CB ILE A 21 6.271 -1.349 6.374 1.00 0.00 C ATOM 274 CG1 ILE A 21 4.871 -1.672 5.847 1.00 0.00 C ATOM 275 CG2 ILE A 21 6.491 0.156 6.421 1.00 0.00 C ATOM 276 CD1 ILE A 21 3.760 -1.237 6.777 1.00 0.00 C ATOM 0 H ILE A 21 7.489 -3.929 6.349 1.00 0.00 H new ATOM 0 HA ILE A 21 7.216 -1.685 4.464 1.00 0.00 H new ATOM 0 HB ILE A 21 6.357 -1.741 7.387 1.00 0.00 H new ATOM 0 HG12 ILE A 21 4.735 -1.188 4.880 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.794 -2.746 5.679 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.726 0.616 7.047 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.476 0.367 6.838 1.00 0.00 H new ATOM 0 HG23 ILE A 21 6.429 0.565 5.412 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.796 -1.498 6.339 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.871 -1.741 7.737 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.811 -0.158 6.925 1.00 0.00 H new ATOM 288 N GLN A 22 9.634 -1.359 5.058 1.00 0.00 N ATOM 289 CA GLN A 22 10.993 -0.957 5.404 1.00 0.00 C ATOM 290 C GLN A 22 11.070 0.546 5.650 1.00 0.00 C ATOM 291 O GLN A 22 10.405 1.330 4.973 1.00 0.00 O ATOM 292 CB GLN A 22 11.964 -1.354 4.291 1.00 0.00 C ATOM 293 CG GLN A 22 13.420 -1.081 4.628 1.00 0.00 C ATOM 294 CD GLN A 22 14.379 -1.806 3.704 1.00 0.00 C ATOM 295 OE1 GLN A 22 13.961 -2.522 2.794 1.00 0.00 O ATOM 296 NE2 GLN A 22 15.674 -1.624 3.933 1.00 0.00 N ATOM 0 H GLN A 22 9.456 -1.427 4.056 1.00 0.00 H new ATOM 0 HA GLN A 22 11.274 -1.472 6.323 1.00 0.00 H new ATOM 0 HB2 GLN A 22 11.842 -2.416 4.076 1.00 0.00 H new ATOM 0 HB3 GLN A 22 11.702 -0.813 3.382 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.607 -0.009 4.571 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.614 -1.384 5.657 1.00 0.00 H new ATOM 0 HE21 GLN A 22 15.977 -1.022 4.698 1.00 0.00 H new ATOM 0 HE22 GLN A 22 16.366 -2.086 3.343 1.00 0.00 H new ATOM 305 N ILE A 23 11.885 0.940 6.623 1.00 0.00 N ATOM 306 CA ILE A 23 12.049 2.350 6.957 1.00 0.00 C ATOM 307 C ILE A 23 13.506 2.674 7.270 1.00 0.00 C ATOM 308 O ILE A 23 14.080 2.144 8.221 1.00 0.00 O ATOM 309 CB ILE A 23 11.176 2.748 8.161 1.00 0.00 C ATOM 310 CG1 ILE A 23 9.707 2.422 7.884 1.00 0.00 C ATOM 311 CG2 ILE A 23 11.346 4.227 8.472 1.00 0.00 C ATOM 312 CD1 ILE A 23 9.059 3.354 6.884 1.00 0.00 C ATOM 0 H ILE A 23 12.442 0.303 7.193 1.00 0.00 H new ATOM 0 HA ILE A 23 11.732 2.921 6.084 1.00 0.00 H new ATOM 0 HB ILE A 23 11.498 2.174 9.030 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.634 1.399 7.515 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.151 2.464 8.821 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.723 4.493 9.326 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.390 4.432 8.708 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.047 4.818 7.606 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.019 3.063 6.737 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.100 4.376 7.260 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.590 3.295 5.934 1.00 0.00 H new ATOM 437 N LYS A 33 14.097 11.392 3.662 1.00 0.00 N ATOM 438 CA LYS A 33 13.601 10.122 4.177 1.00 0.00 C ATOM 439 C LYS A 33 13.249 9.172 3.037 1.00 0.00 C ATOM 440 O LYS A 33 12.829 9.604 1.963 1.00 0.00 O ATOM 441 CB LYS A 33 12.374 10.350 5.062 1.00 0.00 C ATOM 442 CG LYS A 33 12.669 11.154 6.316 1.00 0.00 C ATOM 443 CD LYS A 33 11.459 11.222 7.233 1.00 0.00 C ATOM 444 CE LYS A 33 11.555 12.395 8.196 1.00 0.00 C ATOM 445 NZ LYS A 33 12.724 12.268 9.110 1.00 0.00 N ATOM 0 HA LYS A 33 14.392 9.668 4.774 1.00 0.00 H new ATOM 0 HB2 LYS A 33 11.609 10.866 4.482 1.00 0.00 H new ATOM 0 HB3 LYS A 33 11.959 9.384 5.349 1.00 0.00 H new ATOM 0 HG2 LYS A 33 13.506 10.704 6.850 1.00 0.00 H new ATOM 0 HG3 LYS A 33 12.974 12.163 6.039 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.553 11.314 6.635 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.376 10.293 7.797 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.635 13.323 7.631 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.639 12.458 8.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.707 13.041 9.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.679 11.355 9.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.604 12.319 8.558 1.00 0.00 H new ATOM 459 N VAL A 34 13.423 7.876 3.277 1.00 0.00 N ATOM 460 CA VAL A 34 13.121 6.865 2.270 1.00 0.00 C ATOM 461 C VAL A 34 12.459 5.644 2.899 1.00 0.00 C ATOM 462 O VAL A 34 12.762 5.275 4.032 1.00 0.00 O ATOM 463 CB VAL A 34 14.392 6.419 1.524 1.00 0.00 C ATOM 464 CG1 VAL A 34 15.071 7.611 0.866 1.00 0.00 C ATOM 465 CG2 VAL A 34 15.345 5.708 2.473 1.00 0.00 C ATOM 0 H VAL A 34 13.771 7.502 4.160 1.00 0.00 H new ATOM 0 HA VAL A 34 12.433 7.322 1.559 1.00 0.00 H new ATOM 0 HB VAL A 34 14.105 5.717 0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 34 15.967 7.276 0.344 1.00 0.00 H new ATOM 0 HG12 VAL A 34 14.387 8.072 0.154 1.00 0.00 H new ATOM 0 HG13 VAL A 34 15.346 8.340 1.629 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.238 5.400 1.929 1.00 0.00 H new ATOM 0 HG22 VAL A 34 15.627 6.385 3.280 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.854 4.830 2.891 1.00 0.00 H new ATOM 475 N GLY A 35 11.551 5.020 2.154 1.00 0.00 N ATOM 476 CA GLY A 35 10.861 3.846 2.654 1.00 0.00 C ATOM 477 C GLY A 35 10.479 2.882 1.549 1.00 0.00 C ATOM 478 O GLY A 35 10.323 3.280 0.394 1.00 0.00 O ATOM 0 H GLY A 35 11.281 5.307 1.213 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.498 3.333 3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.963 4.156 3.187 1.00 0.00 H new ATOM 482 N LYS A 36 10.330 1.610 1.901 1.00 0.00 N ATOM 483 CA LYS A 36 9.965 0.585 0.930 1.00 0.00 C ATOM 484 C LYS A 36 8.786 -0.244 1.431 1.00 0.00 C ATOM 485 O LYS A 36 8.870 -0.897 2.472 1.00 0.00 O ATOM 486 CB LYS A 36 11.160 -0.329 0.648 1.00 0.00 C ATOM 487 CG LYS A 36 11.128 -0.963 -0.732 1.00 0.00 C ATOM 488 CD LYS A 36 12.526 -1.304 -1.220 1.00 0.00 C ATOM 489 CE LYS A 36 12.484 -2.208 -2.443 1.00 0.00 C ATOM 490 NZ LYS A 36 11.910 -3.545 -2.124 1.00 0.00 N ATOM 0 H LYS A 36 10.456 1.264 2.852 1.00 0.00 H new ATOM 0 HA LYS A 36 9.671 1.084 0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.080 0.246 0.753 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.189 -1.117 1.400 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.520 -1.868 -0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.652 -0.281 -1.436 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.062 -0.386 -1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.081 -1.796 -0.421 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.890 -1.735 -3.225 1.00 0.00 H new ATOM 0 HE3 LYS A 36 13.492 -2.330 -2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.836 -4.108 -2.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.528 -4.036 -1.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.965 -3.426 -1.707 1.00 0.00 H new ATOM 504 N LEU A 37 7.687 -0.213 0.684 1.00 0.00 N ATOM 505 CA LEU A 37 6.491 -0.963 1.052 1.00 0.00 C ATOM 506 C LEU A 37 6.209 -2.068 0.039 1.00 0.00 C ATOM 507 O LEU A 37 6.424 -1.896 -1.161 1.00 0.00 O ATOM 508 CB LEU A 37 5.287 -0.024 1.149 1.00 0.00 C ATOM 509 CG LEU A 37 3.911 -0.690 1.096 1.00 0.00 C ATOM 510 CD1 LEU A 37 3.495 -1.165 2.479 1.00 0.00 C ATOM 511 CD2 LEU A 37 2.877 0.270 0.526 1.00 0.00 C ATOM 0 H LEU A 37 7.600 0.323 -0.179 1.00 0.00 H new ATOM 0 HA LEU A 37 6.664 -1.423 2.025 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.362 0.536 2.081 1.00 0.00 H new ATOM 0 HB3 LEU A 37 5.350 0.700 0.337 1.00 0.00 H new ATOM 0 HG LEU A 37 3.973 -1.558 0.440 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.514 -1.636 2.422 1.00 0.00 H new ATOM 0 HD12 LEU A 37 4.223 -1.886 2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.450 -0.313 3.158 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.904 -0.220 0.495 1.00 0.00 H new ATOM 0 HD22 LEU A 37 2.817 1.157 1.157 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.168 0.562 -0.483 1.00 0.00 H new ATOM 523 N THR A 38 5.722 -3.203 0.530 1.00 0.00 N ATOM 524 CA THR A 38 5.408 -4.336 -0.331 1.00 0.00 C ATOM 525 C THR A 38 4.013 -4.878 -0.041 1.00 0.00 C ATOM 526 O THR A 38 3.728 -5.325 1.071 1.00 0.00 O ATOM 527 CB THR A 38 6.433 -5.473 -0.159 1.00 0.00 C ATOM 528 OG1 THR A 38 7.750 -4.995 -0.457 1.00 0.00 O ATOM 529 CG2 THR A 38 6.097 -6.647 -1.067 1.00 0.00 C ATOM 0 H THR A 38 5.536 -3.362 1.520 1.00 0.00 H new ATOM 0 HA THR A 38 5.447 -3.972 -1.358 1.00 0.00 H new ATOM 0 HB THR A 38 6.395 -5.812 0.876 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.396 -5.723 -0.344 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.835 -7.437 -0.928 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.106 -7.027 -0.818 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.109 -6.318 -2.106 1.00 0.00 H new ATOM 537 N LEU A 39 3.146 -4.835 -1.047 1.00 0.00 N ATOM 538 CA LEU A 39 1.779 -5.323 -0.900 1.00 0.00 C ATOM 539 C LEU A 39 1.558 -6.582 -1.732 1.00 0.00 C ATOM 540 O LEU A 39 2.009 -6.672 -2.874 1.00 0.00 O ATOM 541 CB LEU A 39 0.783 -4.240 -1.318 1.00 0.00 C ATOM 542 CG LEU A 39 0.289 -3.316 -0.204 1.00 0.00 C ATOM 543 CD1 LEU A 39 1.464 -2.732 0.565 1.00 0.00 C ATOM 544 CD2 LEU A 39 -0.580 -2.206 -0.778 1.00 0.00 C ATOM 0 H LEU A 39 3.365 -4.467 -1.973 1.00 0.00 H new ATOM 0 HA LEU A 39 1.618 -5.571 0.149 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.246 -3.628 -2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.082 -4.725 -1.771 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.316 -3.903 0.487 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.093 -2.077 1.354 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.046 -3.540 1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.095 -2.160 -0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.923 -1.558 0.029 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.001 -1.621 -1.491 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.441 -2.643 -1.283 1.00 0.00 H new ATOM 556 N LYS A 40 0.858 -7.552 -1.153 1.00 0.00 N ATOM 557 CA LYS A 40 0.573 -8.805 -1.841 1.00 0.00 C ATOM 558 C LYS A 40 -0.737 -8.714 -2.618 1.00 0.00 C ATOM 559 O LYS A 40 -1.820 -8.828 -2.044 1.00 0.00 O ATOM 560 CB LYS A 40 0.503 -9.958 -0.836 1.00 0.00 C ATOM 561 CG LYS A 40 0.443 -11.329 -1.487 1.00 0.00 C ATOM 562 CD LYS A 40 0.288 -12.431 -0.452 1.00 0.00 C ATOM 563 CE LYS A 40 -1.156 -12.566 0.006 1.00 0.00 C ATOM 564 NZ LYS A 40 -1.957 -13.406 -0.927 1.00 0.00 N ATOM 0 H LYS A 40 0.478 -7.494 -0.208 1.00 0.00 H new ATOM 0 HA LYS A 40 1.381 -8.995 -2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.374 -9.913 -0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.376 -9.826 -0.205 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.393 -11.365 -2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 40 1.351 -11.498 -2.066 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.627 -13.377 -0.873 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.925 -12.218 0.407 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.181 -13.005 1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.607 -11.577 0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.935 -13.474 -0.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.954 -12.974 -1.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.542 -14.358 -0.980 1.00 0.00 H new ATOM 621 N MET A 44 0.296 -11.691 -7.231 1.00 0.00 N ATOM 622 CA MET A 44 1.315 -10.733 -7.646 1.00 0.00 C ATOM 623 C MET A 44 1.705 -9.819 -6.488 1.00 0.00 C ATOM 624 O MET A 44 0.844 -9.275 -5.798 1.00 0.00 O ATOM 625 CB MET A 44 0.809 -9.897 -8.823 1.00 0.00 C ATOM 626 CG MET A 44 1.374 -8.486 -8.853 1.00 0.00 C ATOM 627 SD MET A 44 3.140 -8.451 -9.215 1.00 0.00 S ATOM 628 CE MET A 44 3.274 -6.902 -10.103 1.00 0.00 C ATOM 0 HA MET A 44 2.198 -11.291 -7.959 1.00 0.00 H new ATOM 0 HB2 MET A 44 1.066 -10.402 -9.754 1.00 0.00 H new ATOM 0 HB3 MET A 44 -0.279 -9.843 -8.779 1.00 0.00 H new ATOM 0 HG2 MET A 44 0.842 -7.902 -9.604 1.00 0.00 H new ATOM 0 HG3 MET A 44 1.195 -8.007 -7.890 1.00 0.00 H new ATOM 0 HE1 MET A 44 3.290 -7.097 -11.175 1.00 0.00 H new ATOM 0 HE2 MET A 44 2.420 -6.269 -9.862 1.00 0.00 H new ATOM 0 HE3 MET A 44 4.194 -6.395 -9.813 1.00 0.00 H new ATOM 638 N GLU A 45 3.008 -9.656 -6.282 1.00 0.00 N ATOM 639 CA GLU A 45 3.511 -8.809 -5.207 1.00 0.00 C ATOM 640 C GLU A 45 4.209 -7.574 -5.769 1.00 0.00 C ATOM 641 O GLU A 45 5.235 -7.678 -6.442 1.00 0.00 O ATOM 642 CB GLU A 45 4.477 -9.594 -4.318 1.00 0.00 C ATOM 643 CG GLU A 45 4.708 -8.957 -2.958 1.00 0.00 C ATOM 644 CD GLU A 45 6.089 -9.247 -2.405 1.00 0.00 C ATOM 645 OE1 GLU A 45 7.069 -8.677 -2.929 1.00 0.00 O ATOM 646 OE2 GLU A 45 6.191 -10.043 -1.448 1.00 0.00 O ATOM 0 H GLU A 45 3.734 -10.099 -6.845 1.00 0.00 H new ATOM 0 HA GLU A 45 2.661 -8.484 -4.608 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.089 -10.602 -4.176 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.433 -9.690 -4.832 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.572 -7.878 -3.038 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.956 -9.322 -2.258 1.00 0.00 H new ATOM 653 N THR A 46 3.645 -6.403 -5.488 1.00 0.00 N ATOM 654 CA THR A 46 4.210 -5.148 -5.966 1.00 0.00 C ATOM 655 C THR A 46 4.857 -4.368 -4.827 1.00 0.00 C ATOM 656 O THR A 46 4.287 -4.247 -3.742 1.00 0.00 O ATOM 657 CB THR A 46 3.138 -4.266 -6.632 1.00 0.00 C ATOM 658 OG1 THR A 46 2.441 -5.015 -7.635 1.00 0.00 O ATOM 659 CG2 THR A 46 3.766 -3.031 -7.260 1.00 0.00 C ATOM 0 H THR A 46 2.797 -6.298 -4.931 1.00 0.00 H new ATOM 0 HA THR A 46 4.969 -5.405 -6.705 1.00 0.00 H new ATOM 0 HB THR A 46 2.435 -3.945 -5.863 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.278 -4.444 -8.415 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.989 -2.424 -7.724 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.271 -2.448 -6.490 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.489 -3.335 -8.017 1.00 0.00 H new ATOM 667 N ILE A 47 6.050 -3.839 -5.081 1.00 0.00 N ATOM 668 CA ILE A 47 6.773 -3.069 -4.077 1.00 0.00 C ATOM 669 C ILE A 47 6.681 -1.573 -4.360 1.00 0.00 C ATOM 670 O ILE A 47 7.270 -1.075 -5.320 1.00 0.00 O ATOM 671 CB ILE A 47 8.256 -3.478 -4.014 1.00 0.00 C ATOM 672 CG1 ILE A 47 8.383 -4.985 -3.785 1.00 0.00 C ATOM 673 CG2 ILE A 47 8.971 -2.708 -2.913 1.00 0.00 C ATOM 674 CD1 ILE A 47 9.628 -5.587 -4.398 1.00 0.00 C ATOM 0 H ILE A 47 6.536 -3.930 -5.973 1.00 0.00 H new ATOM 0 HA ILE A 47 6.304 -3.284 -3.117 1.00 0.00 H new ATOM 0 HB ILE A 47 8.726 -3.233 -4.967 1.00 0.00 H new ATOM 0 HG12 ILE A 47 8.384 -5.183 -2.713 1.00 0.00 H new ATOM 0 HG13 ILE A 47 7.506 -5.482 -4.200 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.018 -3.008 -2.881 1.00 0.00 H new ATOM 0 HG22 ILE A 47 8.906 -1.639 -3.115 1.00 0.00 H new ATOM 0 HG23 ILE A 47 8.502 -2.925 -1.953 1.00 0.00 H new ATOM 0 HD11 ILE A 47 9.652 -6.658 -4.196 1.00 0.00 H new ATOM 0 HD12 ILE A 47 9.620 -5.421 -5.475 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.511 -5.116 -3.965 1.00 0.00 H new ATOM 686 N TYR A 48 5.940 -0.862 -3.518 1.00 0.00 N ATOM 687 CA TYR A 48 5.771 0.578 -3.677 1.00 0.00 C ATOM 688 C TYR A 48 6.819 1.342 -2.874 1.00 0.00 C ATOM 689 O TYR A 48 7.146 0.971 -1.747 1.00 0.00 O ATOM 690 CB TYR A 48 4.368 0.999 -3.238 1.00 0.00 C ATOM 691 CG TYR A 48 3.264 0.175 -3.862 1.00 0.00 C ATOM 692 CD1 TYR A 48 3.139 0.079 -5.242 1.00 0.00 C ATOM 693 CD2 TYR A 48 2.347 -0.506 -3.072 1.00 0.00 C ATOM 694 CE1 TYR A 48 2.132 -0.673 -5.818 1.00 0.00 C ATOM 695 CE2 TYR A 48 1.338 -1.260 -3.638 1.00 0.00 C ATOM 696 CZ TYR A 48 1.234 -1.341 -5.011 1.00 0.00 C ATOM 697 OH TYR A 48 0.230 -2.090 -5.579 1.00 0.00 O ATOM 0 H TYR A 48 5.447 -1.259 -2.718 1.00 0.00 H new ATOM 0 HA TYR A 48 5.902 0.819 -4.732 1.00 0.00 H new ATOM 0 HB2 TYR A 48 4.298 0.922 -2.153 1.00 0.00 H new ATOM 0 HB3 TYR A 48 4.216 2.048 -3.494 1.00 0.00 H new ATOM 0 HD1 TYR A 48 3.841 0.601 -5.876 1.00 0.00 H new ATOM 0 HD2 TYR A 48 2.424 -0.445 -1.997 1.00 0.00 H new ATOM 0 HE1 TYR A 48 2.049 -0.737 -6.893 1.00 0.00 H new ATOM 0 HE2 TYR A 48 0.634 -1.784 -3.009 1.00 0.00 H new ATOM 0 HH TYR A 48 -0.315 -2.496 -4.873 1.00 0.00 H new ATOM 707 N ASP A 49 7.341 2.413 -3.463 1.00 0.00 N ATOM 708 CA ASP A 49 8.351 3.232 -2.803 1.00 0.00 C ATOM 709 C ASP A 49 7.699 4.272 -1.897 1.00 0.00 C ATOM 710 O ASP A 49 6.532 4.623 -2.076 1.00 0.00 O ATOM 711 CB ASP A 49 9.235 3.924 -3.842 1.00 0.00 C ATOM 712 CG ASP A 49 8.572 5.147 -4.444 1.00 0.00 C ATOM 713 OD1 ASP A 49 7.817 4.990 -5.427 1.00 0.00 O ATOM 714 OD2 ASP A 49 8.807 6.261 -3.933 1.00 0.00 O ATOM 0 H ASP A 49 7.081 2.734 -4.396 1.00 0.00 H new ATOM 0 HA ASP A 49 8.970 2.578 -2.189 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.176 4.217 -3.377 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.478 3.218 -4.636 1.00 0.00 H new ATOM 719 N LEU A 50 8.460 4.761 -0.924 1.00 0.00 N ATOM 720 CA LEU A 50 7.957 5.761 0.011 1.00 0.00 C ATOM 721 C LEU A 50 8.934 6.926 0.141 1.00 0.00 C ATOM 722 O LEU A 50 10.108 6.805 -0.204 1.00 0.00 O ATOM 723 CB LEU A 50 7.715 5.129 1.383 1.00 0.00 C ATOM 724 CG LEU A 50 6.965 3.796 1.384 1.00 0.00 C ATOM 725 CD1 LEU A 50 6.897 3.224 2.791 1.00 0.00 C ATOM 726 CD2 LEU A 50 5.567 3.969 0.809 1.00 0.00 C ATOM 0 H LEU A 50 9.427 4.481 -0.762 1.00 0.00 H new ATOM 0 HA LEU A 50 7.013 6.144 -0.378 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.680 4.981 1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.157 5.838 1.994 1.00 0.00 H new ATOM 0 HG LEU A 50 7.511 3.094 0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.360 2.276 2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.907 3.062 3.167 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.375 3.924 3.443 1.00 0.00 H new ATOM 0 HD21 LEU A 50 5.049 3.010 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.012 4.687 1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.638 4.334 -0.216 1.00 0.00 H new ATOM 738 N GLY A 51 8.439 8.053 0.643 1.00 0.00 N ATOM 739 CA GLY A 51 9.282 9.223 0.811 1.00 0.00 C ATOM 740 C GLY A 51 9.291 9.730 2.240 1.00 0.00 C ATOM 741 O GLY A 51 9.577 8.978 3.172 1.00 0.00 O ATOM 0 H GLY A 51 7.470 8.177 0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.301 8.980 0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.934 10.016 0.149 1.00 0.00 H new ATOM 745 N THR A 52 8.978 11.010 2.413 1.00 0.00 N ATOM 746 CA THR A 52 8.953 11.618 3.738 1.00 0.00 C ATOM 747 C THR A 52 7.525 11.759 4.252 1.00 0.00 C ATOM 748 O THR A 52 7.249 11.508 5.425 1.00 0.00 O ATOM 749 CB THR A 52 9.624 13.005 3.732 1.00 0.00 C ATOM 750 OG1 THR A 52 10.932 12.914 3.156 1.00 0.00 O ATOM 751 CG2 THR A 52 9.723 13.564 5.143 1.00 0.00 C ATOM 0 H THR A 52 8.738 11.646 1.652 1.00 0.00 H new ATOM 0 HA THR A 52 9.510 10.955 4.400 1.00 0.00 H new ATOM 0 HB THR A 52 9.010 13.679 3.134 1.00 0.00 H new ATOM 0 HG1 THR A 52 11.351 13.800 3.154 1.00 0.00 H new ATOM 0 HG21 THR A 52 10.200 14.544 5.114 1.00 0.00 H new ATOM 0 HG22 THR A 52 8.724 13.660 5.567 1.00 0.00 H new ATOM 0 HG23 THR A 52 10.316 12.890 5.761 1.00 0.00 H new ATOM 759 N LYS A 53 6.620 12.163 3.367 1.00 0.00 N ATOM 760 CA LYS A 53 5.219 12.336 3.730 1.00 0.00 C ATOM 761 C LYS A 53 4.510 10.988 3.820 1.00 0.00 C ATOM 762 O LYS A 53 3.790 10.718 4.781 1.00 0.00 O ATOM 763 CB LYS A 53 4.512 13.229 2.707 1.00 0.00 C ATOM 764 CG LYS A 53 5.114 14.619 2.595 1.00 0.00 C ATOM 765 CD LYS A 53 4.528 15.565 3.630 1.00 0.00 C ATOM 766 CE LYS A 53 4.809 17.018 3.279 1.00 0.00 C ATOM 767 NZ LYS A 53 3.997 17.955 4.104 1.00 0.00 N ATOM 0 H LYS A 53 6.832 12.377 2.393 1.00 0.00 H new ATOM 0 HA LYS A 53 5.179 12.814 4.709 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.548 12.747 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.461 13.318 2.980 1.00 0.00 H new ATOM 0 HG2 LYS A 53 6.195 14.560 2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.934 15.015 1.596 1.00 0.00 H new ATOM 0 HD2 LYS A 53 3.452 15.408 3.700 1.00 0.00 H new ATOM 0 HD3 LYS A 53 4.947 15.339 4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 53 5.868 17.229 3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 53 4.595 17.185 2.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 4.217 18.935 3.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.986 17.771 3.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.220 17.814 5.110 1.00 0.00 H new ATOM 781 N MET A 54 4.719 10.146 2.813 1.00 0.00 N ATOM 782 CA MET A 54 4.101 8.826 2.781 1.00 0.00 C ATOM 783 C MET A 54 4.353 8.076 4.086 1.00 0.00 C ATOM 784 O MET A 54 3.497 7.327 4.557 1.00 0.00 O ATOM 785 CB MET A 54 4.641 8.015 1.601 1.00 0.00 C ATOM 786 CG MET A 54 3.884 8.252 0.305 1.00 0.00 C ATOM 787 SD MET A 54 4.081 6.899 -0.871 1.00 0.00 S ATOM 788 CE MET A 54 2.499 6.945 -1.709 1.00 0.00 C ATOM 0 H MET A 54 5.311 10.354 2.009 1.00 0.00 H new ATOM 0 HA MET A 54 3.026 8.958 2.660 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.691 8.264 1.450 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.597 6.955 1.849 1.00 0.00 H new ATOM 0 HG2 MET A 54 2.825 8.385 0.526 1.00 0.00 H new ATOM 0 HG3 MET A 54 4.233 9.178 -0.151 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.425 6.100 -2.393 1.00 0.00 H new ATOM 0 HE2 MET A 54 1.696 6.888 -0.974 1.00 0.00 H new ATOM 0 HE3 MET A 54 2.412 7.875 -2.270 1.00 0.00 H new ATOM 798 N ILE A 55 5.531 8.282 4.664 1.00 0.00 N ATOM 799 CA ILE A 55 5.894 7.626 5.914 1.00 0.00 C ATOM 800 C ILE A 55 5.073 8.170 7.078 1.00 0.00 C ATOM 801 O ILE A 55 4.493 7.407 7.850 1.00 0.00 O ATOM 802 CB ILE A 55 7.391 7.804 6.229 1.00 0.00 C ATOM 803 CG1 ILE A 55 8.245 7.204 5.110 1.00 0.00 C ATOM 804 CG2 ILE A 55 7.731 7.160 7.565 1.00 0.00 C ATOM 805 CD1 ILE A 55 9.727 7.455 5.280 1.00 0.00 C ATOM 0 H ILE A 55 6.251 8.898 4.287 1.00 0.00 H new ATOM 0 HA ILE A 55 5.682 6.564 5.787 1.00 0.00 H new ATOM 0 HB ILE A 55 7.609 8.870 6.295 1.00 0.00 H new ATOM 0 HG12 ILE A 55 8.069 6.129 5.067 1.00 0.00 H new ATOM 0 HG13 ILE A 55 7.922 7.619 4.155 1.00 0.00 H new ATOM 0 HG21 ILE A 55 8.792 7.294 7.774 1.00 0.00 H new ATOM 0 HG22 ILE A 55 7.144 7.629 8.355 1.00 0.00 H new ATOM 0 HG23 ILE A 55 7.501 6.095 7.525 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.270 7.002 4.451 1.00 0.00 H new ATOM 0 HD12 ILE A 55 9.915 8.529 5.293 1.00 0.00 H new ATOM 0 HD13 ILE A 55 10.065 7.016 6.219 1.00 0.00 H new ATOM 817 N GLU A 56 5.027 9.493 7.197 1.00 0.00 N ATOM 818 CA GLU A 56 4.276 10.138 8.267 1.00 0.00 C ATOM 819 C GLU A 56 2.895 9.506 8.419 1.00 0.00 C ATOM 820 O GLU A 56 2.313 9.515 9.504 1.00 0.00 O ATOM 821 CB GLU A 56 4.135 11.637 7.990 1.00 0.00 C ATOM 822 CG GLU A 56 5.455 12.389 8.025 1.00 0.00 C ATOM 823 CD GLU A 56 6.084 12.397 9.404 1.00 0.00 C ATOM 824 OE1 GLU A 56 5.348 12.600 10.392 1.00 0.00 O ATOM 825 OE2 GLU A 56 7.314 12.200 9.496 1.00 0.00 O ATOM 0 H GLU A 56 5.501 10.139 6.566 1.00 0.00 H new ATOM 0 HA GLU A 56 4.826 9.998 9.198 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.673 11.775 7.012 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.459 12.072 8.726 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.147 11.934 7.316 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.293 13.416 7.698 1.00 0.00 H new ATOM 832 N SER A 57 2.377 8.959 7.324 1.00 0.00 N ATOM 833 CA SER A 57 1.063 8.326 7.334 1.00 0.00 C ATOM 834 C SER A 57 1.128 6.949 7.989 1.00 0.00 C ATOM 835 O SER A 57 0.236 6.566 8.747 1.00 0.00 O ATOM 836 CB SER A 57 0.523 8.200 5.908 1.00 0.00 C ATOM 837 OG SER A 57 -0.014 9.431 5.456 1.00 0.00 O ATOM 0 H SER A 57 2.847 8.941 6.419 1.00 0.00 H new ATOM 0 HA SER A 57 0.389 8.955 7.916 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.323 7.881 5.240 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.247 7.429 5.874 1.00 0.00 H new ATOM 0 HG SER A 57 -0.055 9.430 4.477 1.00 0.00 H new ATOM 843 N LEU A 58 2.191 6.210 7.691 1.00 0.00 N ATOM 844 CA LEU A 58 2.374 4.875 8.250 1.00 0.00 C ATOM 845 C LEU A 58 2.787 4.950 9.716 1.00 0.00 C ATOM 846 O LEU A 58 2.739 3.954 10.438 1.00 0.00 O ATOM 847 CB LEU A 58 3.428 4.106 7.450 1.00 0.00 C ATOM 848 CG LEU A 58 3.200 4.028 5.940 1.00 0.00 C ATOM 849 CD1 LEU A 58 3.924 2.827 5.353 1.00 0.00 C ATOM 850 CD2 LEU A 58 1.712 3.962 5.628 1.00 0.00 C ATOM 0 H LEU A 58 2.938 6.512 7.066 1.00 0.00 H new ATOM 0 HA LEU A 58 1.422 4.348 8.187 1.00 0.00 H new ATOM 0 HB2 LEU A 58 4.399 4.569 7.627 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.483 3.090 7.842 1.00 0.00 H new ATOM 0 HG LEU A 58 3.606 4.930 5.483 1.00 0.00 H new ATOM 0 HD11 LEU A 58 3.750 2.787 4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.993 2.917 5.545 1.00 0.00 H new ATOM 0 HD13 LEU A 58 3.548 1.914 5.815 1.00 0.00 H new ATOM 0 HD21 LEU A 58 1.569 3.907 4.549 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.281 3.078 6.097 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.219 4.854 6.014 1.00 0.00 H new ATOM 862 N THR A 59 3.190 6.139 10.152 1.00 0.00 N ATOM 863 CA THR A 59 3.610 6.346 11.532 1.00 0.00 C ATOM 864 C THR A 59 2.451 6.838 12.391 1.00 0.00 C ATOM 865 O THR A 59 2.289 6.414 13.536 1.00 0.00 O ATOM 866 CB THR A 59 4.767 7.358 11.622 1.00 0.00 C ATOM 867 OG1 THR A 59 4.409 8.573 10.954 1.00 0.00 O ATOM 868 CG2 THR A 59 6.034 6.788 11.003 1.00 0.00 C ATOM 0 H THR A 59 3.234 6.974 9.568 1.00 0.00 H new ATOM 0 HA THR A 59 3.952 5.381 11.906 1.00 0.00 H new ATOM 0 HB THR A 59 4.957 7.565 12.675 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.980 9.303 11.274 1.00 0.00 H new ATOM 0 HG21 THR A 59 6.837 7.521 11.078 1.00 0.00 H new ATOM 0 HG22 THR A 59 6.321 5.879 11.533 1.00 0.00 H new ATOM 0 HG23 THR A 59 5.853 6.555 9.954 1.00 0.00 H new ATOM 876 N LYS A 60 1.646 7.736 11.833 1.00 0.00 N ATOM 877 CA LYS A 60 0.500 8.286 12.547 1.00 0.00 C ATOM 878 C LYS A 60 -0.573 7.221 12.755 1.00 0.00 C ATOM 879 O LYS A 60 -1.309 7.254 13.741 1.00 0.00 O ATOM 880 CB LYS A 60 -0.086 9.471 11.776 1.00 0.00 C ATOM 881 CG LYS A 60 -0.941 9.062 10.589 1.00 0.00 C ATOM 882 CD LYS A 60 -1.811 10.211 10.107 1.00 0.00 C ATOM 883 CE LYS A 60 -1.001 11.233 9.324 1.00 0.00 C ATOM 884 NZ LYS A 60 -0.350 12.229 10.219 1.00 0.00 N ATOM 0 H LYS A 60 1.767 8.099 10.887 1.00 0.00 H new ATOM 0 HA LYS A 60 0.842 8.629 13.524 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -0.688 10.074 12.456 1.00 0.00 H new ATOM 0 HB3 LYS A 60 0.729 10.104 11.425 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -0.299 8.725 9.776 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -1.572 8.218 10.868 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -2.613 9.823 9.479 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.282 10.696 10.962 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -0.239 10.720 8.737 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.652 11.750 8.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.595 13.190 9.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -0.682 12.088 11.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 0.682 12.105 10.183 1.00 0.00 H new ATOM 898 N ASP A 61 -0.654 6.279 11.823 1.00 0.00 N ATOM 899 CA ASP A 61 -1.635 5.203 11.906 1.00 0.00 C ATOM 900 C ASP A 61 -0.971 3.893 12.319 1.00 0.00 C ATOM 901 O ASP A 61 -1.619 2.848 12.378 1.00 0.00 O ATOM 902 CB ASP A 61 -2.347 5.028 10.564 1.00 0.00 C ATOM 903 CG ASP A 61 -3.578 5.904 10.443 1.00 0.00 C ATOM 904 OD1 ASP A 61 -3.626 6.957 11.113 1.00 0.00 O ATOM 905 OD2 ASP A 61 -4.494 5.537 9.678 1.00 0.00 O ATOM 0 H ASP A 61 -0.052 6.238 11.001 1.00 0.00 H new ATOM 0 HA ASP A 61 -2.369 5.472 12.665 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -1.655 5.265 9.756 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -2.634 3.984 10.442 1.00 0.00 H new ATOM 910 N LYS A 62 0.325 3.957 12.602 1.00 0.00 N ATOM 911 CA LYS A 62 1.079 2.776 13.010 1.00 0.00 C ATOM 912 C LYS A 62 0.714 1.573 12.146 1.00 0.00 C ATOM 913 O LYS A 62 0.426 0.492 12.660 1.00 0.00 O ATOM 914 CB LYS A 62 0.813 2.460 14.483 1.00 0.00 C ATOM 915 CG LYS A 62 1.179 3.594 15.425 1.00 0.00 C ATOM 916 CD LYS A 62 2.684 3.708 15.601 1.00 0.00 C ATOM 917 CE LYS A 62 3.232 2.576 16.455 1.00 0.00 C ATOM 918 NZ LYS A 62 4.572 2.903 17.017 1.00 0.00 N ATOM 0 H LYS A 62 0.876 4.814 12.557 1.00 0.00 H new ATOM 0 HA LYS A 62 2.140 2.988 12.877 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.243 2.221 14.609 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.377 1.570 14.763 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.785 4.533 15.036 1.00 0.00 H new ATOM 0 HG3 LYS A 62 0.710 3.429 16.395 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.168 3.695 14.624 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.926 4.665 16.064 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.538 2.367 17.269 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.302 1.669 15.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.911 2.106 17.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.241 3.078 16.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.501 3.754 17.611 1.00 0.00 H new ATOM 932 N VAL A 63 0.729 1.767 10.831 1.00 0.00 N ATOM 933 CA VAL A 63 0.402 0.697 9.897 1.00 0.00 C ATOM 934 C VAL A 63 1.400 -0.450 10.004 1.00 0.00 C ATOM 935 O VAL A 63 2.611 -0.233 10.002 1.00 0.00 O ATOM 936 CB VAL A 63 0.379 1.209 8.444 1.00 0.00 C ATOM 937 CG1 VAL A 63 0.221 0.050 7.472 1.00 0.00 C ATOM 938 CG2 VAL A 63 -0.735 2.228 8.256 1.00 0.00 C ATOM 0 H VAL A 63 0.964 2.656 10.389 1.00 0.00 H new ATOM 0 HA VAL A 63 -0.591 0.336 10.164 1.00 0.00 H new ATOM 0 HB VAL A 63 1.329 1.700 8.235 1.00 0.00 H new ATOM 0 HG11 VAL A 63 0.207 0.431 6.451 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.056 -0.640 7.590 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -0.713 -0.472 7.677 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -0.737 2.579 7.224 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -1.695 1.764 8.483 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -0.573 3.072 8.926 1.00 0.00 H new ATOM 948 N GLN A 64 0.882 -1.671 10.096 1.00 0.00 N ATOM 949 CA GLN A 64 1.729 -2.853 10.204 1.00 0.00 C ATOM 950 C GLN A 64 1.311 -3.916 9.194 1.00 0.00 C ATOM 951 O GLN A 64 0.268 -3.800 8.552 1.00 0.00 O ATOM 952 CB GLN A 64 1.664 -3.425 11.622 1.00 0.00 C ATOM 953 CG GLN A 64 2.348 -2.553 12.662 1.00 0.00 C ATOM 954 CD GLN A 64 2.758 -3.331 13.897 1.00 0.00 C ATOM 955 OE1 GLN A 64 3.325 -4.419 13.799 1.00 0.00 O ATOM 956 NE2 GLN A 64 2.472 -2.775 15.069 1.00 0.00 N ATOM 0 H GLN A 64 -0.119 -1.867 10.098 1.00 0.00 H new ATOM 0 HA GLN A 64 2.755 -2.555 9.987 1.00 0.00 H new ATOM 0 HB2 GLN A 64 0.619 -3.559 11.903 1.00 0.00 H new ATOM 0 HB3 GLN A 64 2.125 -4.413 11.628 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.230 -2.090 12.219 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.676 -1.745 12.952 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.001 -1.871 15.103 1.00 0.00 H new ATOM 0 HE22 GLN A 64 2.724 -3.252 15.935 1.00 0.00 H new ATOM 965 N ALA A 65 2.132 -4.952 9.059 1.00 0.00 N ATOM 966 CA ALA A 65 1.847 -6.037 8.128 1.00 0.00 C ATOM 967 C ALA A 65 0.546 -6.744 8.492 1.00 0.00 C ATOM 968 O ALA A 65 0.184 -6.835 9.664 1.00 0.00 O ATOM 969 CB ALA A 65 3.000 -7.029 8.104 1.00 0.00 C ATOM 0 H ALA A 65 3.000 -5.063 9.583 1.00 0.00 H new ATOM 0 HA ALA A 65 1.731 -5.608 7.133 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.773 -7.834 7.405 1.00 0.00 H new ATOM 0 HB2 ALA A 65 3.911 -6.520 7.789 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.143 -7.445 9.101 1.00 0.00 H new ATOM 975 N GLY A 66 -0.155 -7.244 7.478 1.00 0.00 N ATOM 976 CA GLY A 66 -1.409 -7.936 7.713 1.00 0.00 C ATOM 977 C GLY A 66 -2.615 -7.076 7.389 1.00 0.00 C ATOM 978 O GLY A 66 -3.633 -7.578 6.912 1.00 0.00 O ATOM 0 H GLY A 66 0.123 -7.182 6.499 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -1.439 -8.842 7.108 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -1.459 -8.248 8.756 1.00 0.00 H new ATOM 982 N ASP A 67 -2.501 -5.779 7.649 1.00 0.00 N ATOM 983 CA ASP A 67 -3.591 -4.847 7.382 1.00 0.00 C ATOM 984 C ASP A 67 -3.505 -4.302 5.960 1.00 0.00 C ATOM 985 O ASP A 67 -2.449 -3.844 5.523 1.00 0.00 O ATOM 986 CB ASP A 67 -3.562 -3.694 8.387 1.00 0.00 C ATOM 987 CG ASP A 67 -4.352 -4.002 9.644 1.00 0.00 C ATOM 988 OD1 ASP A 67 -3.961 -4.935 10.376 1.00 0.00 O ATOM 989 OD2 ASP A 67 -5.361 -3.309 9.895 1.00 0.00 O ATOM 0 H ASP A 67 -1.665 -5.348 8.044 1.00 0.00 H new ATOM 0 HA ASP A 67 -4.532 -5.387 7.488 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -2.528 -3.476 8.655 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -3.966 -2.797 7.918 1.00 0.00 H new ATOM 994 N VAL A 68 -4.622 -4.355 5.243 1.00 0.00 N ATOM 995 CA VAL A 68 -4.673 -3.867 3.870 1.00 0.00 C ATOM 996 C VAL A 68 -4.824 -2.350 3.831 1.00 0.00 C ATOM 997 O VAL A 68 -5.848 -1.807 4.247 1.00 0.00 O ATOM 998 CB VAL A 68 -5.836 -4.507 3.089 1.00 0.00 C ATOM 999 CG1 VAL A 68 -5.934 -3.911 1.693 1.00 0.00 C ATOM 1000 CG2 VAL A 68 -5.665 -6.017 3.023 1.00 0.00 C ATOM 0 H VAL A 68 -5.504 -4.731 5.590 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.731 -4.148 3.400 1.00 0.00 H new ATOM 0 HB VAL A 68 -6.766 -4.292 3.615 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -6.761 -4.375 1.156 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -6.107 -2.837 1.767 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.004 -4.093 1.154 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -6.495 -6.453 2.468 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -4.727 -6.255 2.521 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -5.649 -6.426 4.033 1.00 0.00 H new ATOM 1010 N ILE A 69 -3.797 -1.672 3.330 1.00 0.00 N ATOM 1011 CA ILE A 69 -3.817 -0.217 3.236 1.00 0.00 C ATOM 1012 C ILE A 69 -3.860 0.239 1.782 1.00 0.00 C ATOM 1013 O ILE A 69 -3.338 -0.433 0.892 1.00 0.00 O ATOM 1014 CB ILE A 69 -2.587 0.408 3.922 1.00 0.00 C ATOM 1015 CG1 ILE A 69 -1.304 -0.026 3.210 1.00 0.00 C ATOM 1016 CG2 ILE A 69 -2.543 0.015 5.391 1.00 0.00 C ATOM 1017 CD1 ILE A 69 -0.889 0.905 2.092 1.00 0.00 C ATOM 0 H ILE A 69 -2.942 -2.106 2.983 1.00 0.00 H new ATOM 0 HA ILE A 69 -4.719 0.120 3.747 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.666 1.493 3.859 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.496 -0.088 3.939 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.444 -1.028 2.804 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -1.669 0.464 5.862 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -3.445 0.369 5.889 1.00 0.00 H new ATOM 0 HG23 ILE A 69 -2.483 -1.070 5.476 1.00 0.00 H new ATOM 0 HD11 ILE A 69 0.028 0.536 1.632 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -1.679 0.948 1.342 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.716 1.903 2.495 1.00 0.00 H new ATOM 1029 N THR A 70 -4.485 1.389 1.546 1.00 0.00 N ATOM 1030 CA THR A 70 -4.597 1.936 0.200 1.00 0.00 C ATOM 1031 C THR A 70 -3.553 3.021 -0.040 1.00 0.00 C ATOM 1032 O THR A 70 -2.885 3.470 0.892 1.00 0.00 O ATOM 1033 CB THR A 70 -5.998 2.522 -0.054 1.00 0.00 C ATOM 1034 OG1 THR A 70 -6.320 3.480 0.961 1.00 0.00 O ATOM 1035 CG2 THR A 70 -7.049 1.423 -0.073 1.00 0.00 C ATOM 0 H THR A 70 -4.921 1.959 2.270 1.00 0.00 H new ATOM 0 HA THR A 70 -4.426 1.111 -0.492 1.00 0.00 H new ATOM 0 HB THR A 70 -5.991 3.013 -1.027 1.00 0.00 H new ATOM 0 HG1 THR A 70 -7.212 3.849 0.791 1.00 0.00 H new ATOM 0 HG21 THR A 70 -8.030 1.861 -0.254 1.00 0.00 H new ATOM 0 HG22 THR A 70 -6.817 0.712 -0.866 1.00 0.00 H new ATOM 0 HG23 THR A 70 -7.053 0.907 0.887 1.00 0.00 H new ATOM 1043 N ILE A 71 -3.419 3.439 -1.294 1.00 0.00 N ATOM 1044 CA ILE A 71 -2.458 4.473 -1.656 1.00 0.00 C ATOM 1045 C ILE A 71 -3.024 5.400 -2.726 1.00 0.00 C ATOM 1046 O ILE A 71 -3.180 5.008 -3.882 1.00 0.00 O ATOM 1047 CB ILE A 71 -1.139 3.863 -2.166 1.00 0.00 C ATOM 1048 CG1 ILE A 71 -0.414 3.138 -1.031 1.00 0.00 C ATOM 1049 CG2 ILE A 71 -0.251 4.944 -2.764 1.00 0.00 C ATOM 1050 CD1 ILE A 71 0.457 1.994 -1.503 1.00 0.00 C ATOM 0 H ILE A 71 -3.964 3.077 -2.077 1.00 0.00 H new ATOM 0 HA ILE A 71 -2.257 5.047 -0.751 1.00 0.00 H new ATOM 0 HB ILE A 71 -1.370 3.137 -2.946 1.00 0.00 H new ATOM 0 HG12 ILE A 71 0.203 3.854 -0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 71 -1.152 2.755 -0.326 1.00 0.00 H new ATOM 0 HG21 ILE A 71 0.677 4.497 -3.120 1.00 0.00 H new ATOM 0 HG22 ILE A 71 -0.768 5.419 -3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 71 -0.025 5.691 -2.003 1.00 0.00 H new ATOM 0 HD11 ILE A 71 0.940 1.526 -0.645 1.00 0.00 H new ATOM 0 HD12 ILE A 71 -0.158 1.257 -2.019 1.00 0.00 H new ATOM 0 HD13 ILE A 71 1.218 2.373 -2.185 1.00 0.00 H new ATOM 1062 N ASP A 72 -3.327 6.633 -2.333 1.00 0.00 N ATOM 1063 CA ASP A 72 -3.873 7.618 -3.260 1.00 0.00 C ATOM 1064 C ASP A 72 -2.757 8.422 -3.918 1.00 0.00 C ATOM 1065 O ASP A 72 -2.142 9.283 -3.289 1.00 0.00 O ATOM 1066 CB ASP A 72 -4.833 8.558 -2.530 1.00 0.00 C ATOM 1067 CG ASP A 72 -5.902 9.121 -3.447 1.00 0.00 C ATOM 1068 OD1 ASP A 72 -5.772 8.959 -4.678 1.00 0.00 O ATOM 1069 OD2 ASP A 72 -6.867 9.723 -2.933 1.00 0.00 O ATOM 0 H ASP A 72 -3.204 6.974 -1.380 1.00 0.00 H new ATOM 0 HA ASP A 72 -4.419 7.085 -4.038 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -5.309 8.021 -1.709 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -4.268 9.379 -2.089 1.00 0.00 H new ATOM 1074 N LYS A 73 -2.498 8.133 -5.190 1.00 0.00 N ATOM 1075 CA LYS A 73 -1.456 8.829 -5.935 1.00 0.00 C ATOM 1076 C LYS A 73 -1.825 10.293 -6.149 1.00 0.00 C ATOM 1077 O LYS A 73 -0.954 11.161 -6.200 1.00 0.00 O ATOM 1078 CB LYS A 73 -1.226 8.147 -7.286 1.00 0.00 C ATOM 1079 CG LYS A 73 -0.424 6.861 -7.190 1.00 0.00 C ATOM 1080 CD LYS A 73 -0.358 6.144 -8.528 1.00 0.00 C ATOM 1081 CE LYS A 73 0.853 5.226 -8.609 1.00 0.00 C ATOM 1082 NZ LYS A 73 0.763 4.291 -9.764 1.00 0.00 N ATOM 0 H LYS A 73 -2.996 7.422 -5.725 1.00 0.00 H new ATOM 0 HA LYS A 73 -0.536 8.787 -5.351 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -2.192 7.930 -7.743 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -0.708 8.840 -7.950 1.00 0.00 H new ATOM 0 HG2 LYS A 73 0.586 7.086 -6.846 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -0.875 6.204 -6.446 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -1.268 5.562 -8.675 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -0.315 6.877 -9.333 1.00 0.00 H new ATOM 0 HE2 LYS A 73 1.759 5.826 -8.697 1.00 0.00 H new ATOM 0 HE3 LYS A 73 0.938 4.655 -7.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 1.481 3.545 -9.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -0.183 3.860 -9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 0.928 4.814 -10.648 1.00 0.00 H new ATOM 1096 N ALA A 74 -3.121 10.561 -6.272 1.00 0.00 N ATOM 1097 CA ALA A 74 -3.604 11.920 -6.477 1.00 0.00 C ATOM 1098 C ALA A 74 -3.177 12.833 -5.332 1.00 0.00 C ATOM 1099 O ALA A 74 -2.567 13.880 -5.553 1.00 0.00 O ATOM 1100 CB ALA A 74 -5.119 11.926 -6.621 1.00 0.00 C ATOM 0 H ALA A 74 -3.855 9.854 -6.233 1.00 0.00 H new ATOM 0 HA ALA A 74 -3.161 12.301 -7.397 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -5.466 12.948 -6.774 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.406 11.314 -7.476 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.572 11.520 -5.716 1.00 0.00 H new ATOM 1106 N THR A 75 -3.501 12.430 -4.107 1.00 0.00 N ATOM 1107 CA THR A 75 -3.153 13.212 -2.928 1.00 0.00 C ATOM 1108 C THR A 75 -1.831 12.745 -2.329 1.00 0.00 C ATOM 1109 O THR A 75 -1.236 13.432 -1.500 1.00 0.00 O ATOM 1110 CB THR A 75 -4.250 13.125 -1.851 1.00 0.00 C ATOM 1111 OG1 THR A 75 -4.009 12.002 -0.996 1.00 0.00 O ATOM 1112 CG2 THR A 75 -5.625 12.996 -2.489 1.00 0.00 C ATOM 0 H THR A 75 -4.004 11.566 -3.906 1.00 0.00 H new ATOM 0 HA THR A 75 -3.056 14.248 -3.254 1.00 0.00 H new ATOM 0 HB THR A 75 -4.224 14.042 -1.262 1.00 0.00 H new ATOM 0 HG1 THR A 75 -4.838 11.760 -0.533 1.00 0.00 H new ATOM 0 HG21 THR A 75 -6.384 12.936 -1.709 1.00 0.00 H new ATOM 0 HG22 THR A 75 -5.818 13.866 -3.117 1.00 0.00 H new ATOM 0 HG23 THR A 75 -5.660 12.093 -3.099 1.00 0.00 H new ATOM 1120 N GLY A 76 -1.375 11.571 -2.756 1.00 0.00 N ATOM 1121 CA GLY A 76 -0.126 11.032 -2.251 1.00 0.00 C ATOM 1122 C GLY A 76 -0.199 10.680 -0.779 1.00 0.00 C ATOM 1123 O GLY A 76 0.793 10.782 -0.057 1.00 0.00 O ATOM 0 H GLY A 76 -1.849 10.984 -3.443 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.139 10.142 -2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 76 0.670 11.760 -2.408 1.00 0.00 H new ATOM 1127 N LYS A 77 -1.379 10.264 -0.330 1.00 0.00 N ATOM 1128 CA LYS A 77 -1.580 9.895 1.066 1.00 0.00 C ATOM 1129 C LYS A 77 -1.923 8.414 1.194 1.00 0.00 C ATOM 1130 O LYS A 77 -2.474 7.814 0.271 1.00 0.00 O ATOM 1131 CB LYS A 77 -2.694 10.743 1.684 1.00 0.00 C ATOM 1132 CG LYS A 77 -2.202 12.046 2.291 1.00 0.00 C ATOM 1133 CD LYS A 77 -3.074 12.483 3.456 1.00 0.00 C ATOM 1134 CE LYS A 77 -4.331 13.192 2.976 1.00 0.00 C ATOM 1135 NZ LYS A 77 -4.015 14.469 2.278 1.00 0.00 N ATOM 0 H LYS A 77 -2.211 10.174 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 77 -0.650 10.082 1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -3.436 10.966 0.918 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -3.197 10.160 2.455 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.173 11.925 2.631 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -2.196 12.824 1.528 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -3.351 11.613 4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.506 13.147 4.107 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -4.883 12.537 2.302 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -4.981 13.394 3.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -4.843 15.097 2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -3.211 14.931 2.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -3.770 14.271 1.287 1.00 0.00 H new ATOM 1149 N ILE A 78 -1.595 7.832 2.342 1.00 0.00 N ATOM 1150 CA ILE A 78 -1.872 6.423 2.590 1.00 0.00 C ATOM 1151 C ILE A 78 -2.909 6.252 3.695 1.00 0.00 C ATOM 1152 O ILE A 78 -2.767 6.806 4.785 1.00 0.00 O ATOM 1153 CB ILE A 78 -0.593 5.658 2.980 1.00 0.00 C ATOM 1154 CG1 ILE A 78 0.472 5.814 1.892 1.00 0.00 C ATOM 1155 CG2 ILE A 78 -0.906 4.188 3.216 1.00 0.00 C ATOM 1156 CD1 ILE A 78 1.883 5.602 2.393 1.00 0.00 C ATOM 0 H ILE A 78 -1.137 8.314 3.115 1.00 0.00 H new ATOM 0 HA ILE A 78 -2.264 6.011 1.660 1.00 0.00 H new ATOM 0 HB ILE A 78 -0.203 6.079 3.907 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.269 5.103 1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 78 0.395 6.812 1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 78 0.008 3.661 3.491 1.00 0.00 H new ATOM 0 HG22 ILE A 78 -1.634 4.096 4.022 1.00 0.00 H new ATOM 0 HG23 ILE A 78 -1.316 3.752 2.305 1.00 0.00 H new ATOM 0 HD11 ILE A 78 2.585 5.728 1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 78 2.105 6.330 3.173 1.00 0.00 H new ATOM 0 HD13 ILE A 78 1.977 4.595 2.799 1.00 0.00 H new ATOM 1168 N SER A 79 -3.952 5.480 3.405 1.00 0.00 N ATOM 1169 CA SER A 79 -5.015 5.237 4.373 1.00 0.00 C ATOM 1170 C SER A 79 -5.158 3.745 4.660 1.00 0.00 C ATOM 1171 O SER A 79 -5.171 2.923 3.744 1.00 0.00 O ATOM 1172 CB SER A 79 -6.341 5.798 3.857 1.00 0.00 C ATOM 1173 OG SER A 79 -6.193 7.138 3.420 1.00 0.00 O ATOM 0 H SER A 79 -4.083 5.013 2.508 1.00 0.00 H new ATOM 0 HA SER A 79 -4.751 5.744 5.301 1.00 0.00 H new ATOM 0 HB2 SER A 79 -6.704 5.182 3.034 1.00 0.00 H new ATOM 0 HB3 SER A 79 -7.091 5.750 4.646 1.00 0.00 H new ATOM 0 HG SER A 79 -7.054 7.473 3.093 1.00 0.00 H new ATOM 1179 N LYS A 80 -5.265 3.403 5.940 1.00 0.00 N ATOM 1180 CA LYS A 80 -5.409 2.012 6.350 1.00 0.00 C ATOM 1181 C LYS A 80 -6.880 1.614 6.421 1.00 0.00 C ATOM 1182 O LYS A 80 -7.730 2.410 6.821 1.00 0.00 O ATOM 1183 CB LYS A 80 -4.744 1.789 7.711 1.00 0.00 C ATOM 1184 CG LYS A 80 -4.597 0.324 8.083 1.00 0.00 C ATOM 1185 CD LYS A 80 -4.590 0.129 9.590 1.00 0.00 C ATOM 1186 CE LYS A 80 -3.188 0.266 10.163 1.00 0.00 C ATOM 1187 NZ LYS A 80 -2.868 1.677 10.517 1.00 0.00 N ATOM 0 H LYS A 80 -5.255 4.071 6.711 1.00 0.00 H new ATOM 0 HA LYS A 80 -4.917 1.387 5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 80 -3.758 2.254 7.705 1.00 0.00 H new ATOM 0 HB3 LYS A 80 -5.330 2.293 8.479 1.00 0.00 H new ATOM 0 HG2 LYS A 80 -5.416 -0.247 7.645 1.00 0.00 H new ATOM 0 HG3 LYS A 80 -3.672 -0.069 7.660 1.00 0.00 H new ATOM 0 HD2 LYS A 80 -5.248 0.863 10.056 1.00 0.00 H new ATOM 0 HD3 LYS A 80 -4.989 -0.856 9.832 1.00 0.00 H new ATOM 0 HE2 LYS A 80 -3.096 -0.361 11.050 1.00 0.00 H new ATOM 0 HE3 LYS A 80 -2.462 -0.100 9.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -1.970 1.708 11.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 -2.781 2.242 9.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 -3.629 2.067 11.109 1.00 0.00 H new ATOM 1201 N LEU A 81 -7.173 0.378 6.032 1.00 0.00 N ATOM 1202 CA LEU A 81 -8.542 -0.126 6.052 1.00 0.00 C ATOM 1203 C LEU A 81 -8.652 -1.369 6.929 1.00 0.00 C ATOM 1204 O LEU A 81 -9.555 -1.479 7.757 1.00 0.00 O ATOM 1205 CB LEU A 81 -9.009 -0.447 4.631 1.00 0.00 C ATOM 1206 CG LEU A 81 -8.382 0.386 3.513 1.00 0.00 C ATOM 1207 CD1 LEU A 81 -8.763 -0.174 2.152 1.00 0.00 C ATOM 1208 CD2 LEU A 81 -8.809 1.843 3.631 1.00 0.00 C ATOM 0 H LEU A 81 -6.481 -0.294 5.699 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.183 0.650 6.472 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -8.804 -1.499 4.432 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -10.091 -0.320 4.588 1.00 0.00 H new ATOM 0 HG LEU A 81 -7.298 0.336 3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -8.308 0.432 1.369 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -8.408 -1.201 2.069 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -9.847 -0.155 2.041 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -8.354 2.422 2.827 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.894 1.911 3.557 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.485 2.240 4.593 1.00 0.00 H new