USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 328 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 34 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 GLN : amide:sc= 0.738 K(o=1.5,f=-0.0079) USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.723 K(o=1.5,f=-5.2!) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.0565 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -164:sc= -1.15 (180deg=-1.91) USER MOD Single : A 28 SER OG : rot 89:sc= 0.367 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -136:sc= 0 (180deg=-0.392) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= -0.29 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -170:sc= 0 USER MOD Single : A 49 TYR OH : rot 85:sc= 0.258 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 183 N TYR A 14 -5.089 -7.903 -0.992 1.00 0.00 N ATOM 184 CA TYR A 14 -5.120 -6.770 -1.909 1.00 0.00 C ATOM 185 C TYR A 14 -4.115 -7.025 -3.028 1.00 0.00 C ATOM 186 O TYR A 14 -3.051 -7.614 -2.802 1.00 0.00 O ATOM 187 CB TYR A 14 -4.805 -5.478 -1.143 1.00 0.00 C ATOM 188 CG TYR A 14 -3.399 -5.427 -0.573 1.00 0.00 C ATOM 189 CD1 TYR A 14 -2.349 -4.954 -1.374 1.00 0.00 C ATOM 190 CD2 TYR A 14 -3.119 -5.913 0.717 1.00 0.00 C ATOM 191 CE1 TYR A 14 -1.017 -5.055 -0.959 1.00 0.00 C ATOM 192 CE2 TYR A 14 -1.786 -6.004 1.157 1.00 0.00 C ATOM 193 CZ TYR A 14 -0.728 -5.612 0.301 1.00 0.00 C ATOM 194 OH TYR A 14 0.571 -5.765 0.670 1.00 0.00 O ATOM 0 HA TYR A 14 -6.110 -6.655 -2.350 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.947 -4.628 -1.810 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.521 -5.367 -0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.573 -4.503 -2.329 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.926 -6.216 1.368 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.219 -4.709 -1.599 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.569 -6.373 2.149 1.00 0.00 H new ATOM 0 HH TYR A 14 0.612 -6.161 1.565 1.00 0.00 H new ATOM 204 N ASN A 15 -4.452 -6.592 -4.239 1.00 0.00 N ATOM 205 CA ASN A 15 -3.534 -6.619 -5.373 1.00 0.00 C ATOM 206 C ASN A 15 -2.552 -5.463 -5.204 1.00 0.00 C ATOM 207 O ASN A 15 -2.922 -4.438 -4.637 1.00 0.00 O ATOM 208 CB ASN A 15 -4.312 -6.465 -6.694 1.00 0.00 C ATOM 209 CG ASN A 15 -5.465 -7.457 -6.788 1.00 0.00 C ATOM 210 OD1 ASN A 15 -5.269 -8.666 -6.670 1.00 0.00 O ATOM 211 ND2 ASN A 15 -6.686 -6.970 -6.910 1.00 0.00 N ATOM 0 H ASN A 15 -5.372 -6.212 -4.462 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.002 -7.570 -5.406 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.699 -5.449 -6.772 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.635 -6.614 -7.535 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.489 -7.599 -6.908 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.827 -5.964 -7.007 1.00 0.00 H new ATOM 218 N SER A 16 -1.354 -5.551 -5.772 1.00 0.00 N ATOM 219 CA SER A 16 -0.354 -4.481 -5.744 1.00 0.00 C ATOM 220 C SER A 16 -0.869 -3.174 -6.372 1.00 0.00 C ATOM 221 O SER A 16 -0.338 -2.100 -6.094 1.00 0.00 O ATOM 222 CB SER A 16 0.909 -4.992 -6.444 1.00 0.00 C ATOM 223 OG SER A 16 1.296 -6.226 -5.859 1.00 0.00 O ATOM 0 H SER A 16 -1.042 -6.382 -6.275 1.00 0.00 H new ATOM 0 HA SER A 16 -0.128 -4.229 -4.708 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.722 -5.123 -7.510 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.713 -4.262 -6.349 1.00 0.00 H new ATOM 0 HG SER A 16 2.103 -6.560 -6.303 1.00 0.00 H new ATOM 229 N GLU A 17 -1.922 -3.290 -7.182 1.00 0.00 N ATOM 230 CA GLU A 17 -2.710 -2.234 -7.794 1.00 0.00 C ATOM 231 C GLU A 17 -3.574 -1.548 -6.730 1.00 0.00 C ATOM 232 O GLU A 17 -3.491 -0.334 -6.573 1.00 0.00 O ATOM 233 CB GLU A 17 -3.594 -2.877 -8.879 1.00 0.00 C ATOM 234 CG GLU A 17 -2.765 -3.543 -9.990 1.00 0.00 C ATOM 235 CD GLU A 17 -3.590 -4.444 -10.907 1.00 0.00 C ATOM 236 OE1 GLU A 17 -4.838 -4.446 -10.862 1.00 0.00 O ATOM 237 OE2 GLU A 17 -2.972 -5.284 -11.604 1.00 0.00 O ATOM 0 H GLU A 17 -2.272 -4.211 -7.446 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.064 -1.478 -8.240 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.245 -3.621 -8.420 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.239 -2.115 -9.317 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.286 -2.769 -10.589 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.969 -4.132 -9.535 1.00 0.00 H new ATOM 244 N ILE A 18 -4.374 -2.319 -5.982 1.00 0.00 N ATOM 245 CA ILE A 18 -5.264 -1.855 -4.910 1.00 0.00 C ATOM 246 C ILE A 18 -4.475 -1.067 -3.867 1.00 0.00 C ATOM 247 O ILE A 18 -4.974 -0.103 -3.289 1.00 0.00 O ATOM 248 CB ILE A 18 -5.960 -3.079 -4.260 1.00 0.00 C ATOM 249 CG1 ILE A 18 -7.005 -3.710 -5.195 1.00 0.00 C ATOM 250 CG2 ILE A 18 -6.571 -2.793 -2.874 1.00 0.00 C ATOM 251 CD1 ILE A 18 -8.341 -2.978 -5.101 1.00 0.00 C ATOM 0 H ILE A 18 -4.420 -3.329 -6.114 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.022 -1.193 -5.329 1.00 0.00 H new ATOM 0 HB ILE A 18 -5.159 -3.800 -4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -6.643 -3.681 -6.223 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -7.143 -4.760 -4.935 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.038 -3.699 -2.488 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.786 -2.470 -2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.321 -2.007 -2.962 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.060 -3.446 -5.773 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.713 -3.030 -4.078 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.205 -1.935 -5.385 1.00 0.00 H new ATOM 263 N LEU A 19 -3.250 -1.507 -3.594 1.00 0.00 N ATOM 264 CA LEU A 19 -2.394 -0.845 -2.634 1.00 0.00 C ATOM 265 C LEU A 19 -2.125 0.604 -3.042 1.00 0.00 C ATOM 266 O LEU A 19 -2.153 1.479 -2.182 1.00 0.00 O ATOM 267 CB LEU A 19 -1.118 -1.675 -2.473 1.00 0.00 C ATOM 268 CG LEU A 19 -0.064 -1.036 -1.565 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.615 -0.786 -0.155 1.00 0.00 C ATOM 270 CD2 LEU A 19 1.132 -1.986 -1.478 1.00 0.00 C ATOM 0 H LEU A 19 -2.832 -2.327 -4.032 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.886 -0.783 -1.663 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.383 -2.653 -2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.680 -1.842 -3.457 1.00 0.00 H new ATOM 0 HG LEU A 19 0.228 -0.074 -1.986 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.159 -0.332 0.463 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.473 -0.116 -0.213 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.924 -1.733 0.288 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.897 -1.550 -0.835 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.809 -2.940 -1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.544 -2.145 -2.475 1.00 0.00 H new ATOM 282 N GLU A 20 -1.888 0.865 -4.329 1.00 0.00 N ATOM 283 CA GLU A 20 -1.569 2.204 -4.812 1.00 0.00 C ATOM 284 C GLU A 20 -2.751 3.146 -4.613 1.00 0.00 C ATOM 285 O GLU A 20 -2.564 4.301 -4.241 1.00 0.00 O ATOM 286 CB GLU A 20 -1.232 2.172 -6.307 1.00 0.00 C ATOM 287 CG GLU A 20 0.023 1.370 -6.642 1.00 0.00 C ATOM 288 CD GLU A 20 1.282 2.214 -6.475 1.00 0.00 C ATOM 289 OE1 GLU A 20 1.611 2.615 -5.337 1.00 0.00 O ATOM 290 OE2 GLU A 20 1.982 2.413 -7.498 1.00 0.00 O ATOM 0 H GLU A 20 -1.912 0.155 -5.061 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.711 2.560 -4.242 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.077 1.750 -6.851 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.103 3.194 -6.662 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.081 0.495 -5.995 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.039 1.005 -7.667 1.00 0.00 H new ATOM 297 N GLU A 21 -3.961 2.642 -4.846 1.00 0.00 N ATOM 298 CA GLU A 21 -5.221 3.322 -4.632 1.00 0.00 C ATOM 299 C GLU A 21 -5.285 3.832 -3.203 1.00 0.00 C ATOM 300 O GLU A 21 -5.347 5.039 -2.975 1.00 0.00 O ATOM 301 CB GLU A 21 -6.371 2.374 -4.909 1.00 0.00 C ATOM 302 CG GLU A 21 -6.394 1.628 -6.244 1.00 0.00 C ATOM 303 CD GLU A 21 -6.965 2.440 -7.399 1.00 0.00 C ATOM 304 OE1 GLU A 21 -6.520 3.579 -7.655 1.00 0.00 O ATOM 305 OE2 GLU A 21 -7.885 1.923 -8.074 1.00 0.00 O ATOM 0 H GLU A 21 -4.087 1.697 -5.209 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.299 4.169 -5.313 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.387 1.630 -4.113 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.297 2.944 -4.831 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.378 1.323 -6.495 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.981 0.717 -6.129 1.00 0.00 H new ATOM 312 N ALA A 22 -5.216 2.900 -2.250 1.00 0.00 N ATOM 313 CA ALA A 22 -5.342 3.154 -0.822 1.00 0.00 C ATOM 314 C ALA A 22 -4.223 4.046 -0.295 1.00 0.00 C ATOM 315 O ALA A 22 -4.341 4.603 0.798 1.00 0.00 O ATOM 316 CB ALA A 22 -5.305 1.811 -0.101 1.00 0.00 C ATOM 0 H ALA A 22 -5.065 1.914 -2.464 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.281 3.677 -0.641 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.398 1.972 0.973 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.131 1.189 -0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.360 1.310 -0.313 1.00 0.00 H new ATOM 322 N ILE A 23 -3.144 4.189 -1.056 1.00 0.00 N ATOM 323 CA ILE A 23 -2.076 5.125 -0.742 1.00 0.00 C ATOM 324 C ILE A 23 -2.476 6.498 -1.274 1.00 0.00 C ATOM 325 O ILE A 23 -2.502 7.459 -0.506 1.00 0.00 O ATOM 326 CB ILE A 23 -0.758 4.571 -1.306 1.00 0.00 C ATOM 327 CG1 ILE A 23 -0.291 3.427 -0.387 1.00 0.00 C ATOM 328 CG2 ILE A 23 0.349 5.629 -1.421 1.00 0.00 C ATOM 329 CD1 ILE A 23 0.686 2.515 -1.117 1.00 0.00 C ATOM 0 H ILE A 23 -2.987 3.656 -1.911 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.916 5.245 0.330 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.948 4.221 -2.321 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.184 3.840 0.503 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.152 2.850 -0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.251 5.170 -1.826 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.020 6.429 -2.084 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.563 6.040 -0.435 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.004 1.714 -0.450 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.199 2.086 -1.993 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.556 3.091 -1.432 1.00 0.00 H new ATOM 341 N SER A 24 -2.824 6.599 -2.555 1.00 0.00 N ATOM 342 CA SER A 24 -3.220 7.834 -3.206 1.00 0.00 C ATOM 343 C SER A 24 -4.354 8.556 -2.473 1.00 0.00 C ATOM 344 O SER A 24 -4.225 9.761 -2.259 1.00 0.00 O ATOM 345 CB SER A 24 -3.566 7.530 -4.661 1.00 0.00 C ATOM 346 OG SER A 24 -2.362 7.395 -5.393 1.00 0.00 O ATOM 0 H SER A 24 -2.837 5.795 -3.183 1.00 0.00 H new ATOM 0 HA SER A 24 -2.383 8.532 -3.175 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.153 6.614 -4.727 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.176 8.330 -5.080 1.00 0.00 H new ATOM 0 HG SER A 24 -2.569 7.198 -6.330 1.00 0.00 H new ATOM 352 N VAL A 25 -5.411 7.866 -2.024 1.00 0.00 N ATOM 353 CA VAL A 25 -6.446 8.473 -1.183 1.00 0.00 C ATOM 354 C VAL A 25 -5.812 9.171 0.027 1.00 0.00 C ATOM 355 O VAL A 25 -5.999 10.368 0.222 1.00 0.00 O ATOM 356 CB VAL A 25 -7.531 7.441 -0.776 1.00 0.00 C ATOM 357 CG1 VAL A 25 -8.716 7.489 -1.741 1.00 0.00 C ATOM 358 CG2 VAL A 25 -7.052 6.023 -0.587 1.00 0.00 C ATOM 0 H VAL A 25 -5.570 6.880 -2.232 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.960 9.237 -1.767 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.844 7.756 0.219 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.464 6.757 -1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.157 8.486 -1.727 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.373 7.258 -2.750 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.893 5.390 -0.304 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.620 5.658 -1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.297 5.996 0.199 1.00 0.00 H new ATOM 368 N VAL A 26 -5.063 8.442 0.844 1.00 0.00 N ATOM 369 CA VAL A 26 -4.394 8.913 2.051 1.00 0.00 C ATOM 370 C VAL A 26 -3.491 10.109 1.742 1.00 0.00 C ATOM 371 O VAL A 26 -3.590 11.128 2.430 1.00 0.00 O ATOM 372 CB VAL A 26 -3.650 7.735 2.721 1.00 0.00 C ATOM 373 CG1 VAL A 26 -2.805 8.155 3.932 1.00 0.00 C ATOM 374 CG2 VAL A 26 -4.671 6.697 3.200 1.00 0.00 C ATOM 0 H VAL A 26 -4.896 7.450 0.673 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.130 9.277 2.768 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.976 7.330 1.966 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.311 7.279 4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.053 8.879 3.618 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.450 8.605 4.687 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.149 5.865 3.673 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.348 7.157 3.920 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.243 6.329 2.348 1.00 0.00 H new ATOM 384 N MET A 27 -2.645 10.023 0.715 1.00 0.00 N ATOM 385 CA MET A 27 -1.734 11.093 0.321 1.00 0.00 C ATOM 386 C MET A 27 -2.516 12.359 -0.016 1.00 0.00 C ATOM 387 O MET A 27 -2.280 13.402 0.597 1.00 0.00 O ATOM 388 CB MET A 27 -0.881 10.649 -0.868 1.00 0.00 C ATOM 389 CG MET A 27 0.140 9.593 -0.457 1.00 0.00 C ATOM 390 SD MET A 27 1.099 9.001 -1.866 1.00 0.00 S ATOM 391 CE MET A 27 2.571 8.484 -0.963 1.00 0.00 C ATOM 0 H MET A 27 -2.574 9.194 0.125 1.00 0.00 H new ATOM 0 HA MET A 27 -1.070 11.315 1.156 1.00 0.00 H new ATOM 0 HB2 MET A 27 -1.525 10.249 -1.651 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.365 11.512 -1.290 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.814 10.011 0.291 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.374 8.753 0.011 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.398 8.350 -1.661 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.835 9.246 -0.230 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.372 7.542 -0.451 1.00 0.00 H new ATOM 401 N SER A 28 -3.501 12.255 -0.910 1.00 0.00 N ATOM 402 CA SER A 28 -4.409 13.323 -1.288 1.00 0.00 C ATOM 403 C SER A 28 -5.266 13.839 -0.124 1.00 0.00 C ATOM 404 O SER A 28 -5.985 14.830 -0.297 1.00 0.00 O ATOM 405 CB SER A 28 -5.314 12.772 -2.389 1.00 0.00 C ATOM 406 OG SER A 28 -4.563 12.394 -3.526 1.00 0.00 O ATOM 0 H SER A 28 -3.690 11.385 -1.407 1.00 0.00 H new ATOM 0 HA SER A 28 -3.819 14.176 -1.623 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.867 11.911 -2.012 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.050 13.526 -2.670 1.00 0.00 H new ATOM 0 HG SER A 28 -4.272 11.463 -3.431 1.00 0.00 H new ATOM 412 N GLY A 29 -5.228 13.203 1.047 1.00 0.00 N ATOM 413 CA GLY A 29 -5.980 13.632 2.206 1.00 0.00 C ATOM 414 C GLY A 29 -7.422 13.146 2.173 1.00 0.00 C ATOM 415 O GLY A 29 -8.267 13.714 2.860 1.00 0.00 O ATOM 0 H GLY A 29 -4.666 12.368 1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.495 13.261 3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.967 14.720 2.262 1.00 0.00 H new ATOM 419 N LYS A 30 -7.754 12.125 1.377 1.00 0.00 N ATOM 420 CA LYS A 30 -9.117 11.597 1.345 1.00 0.00 C ATOM 421 C LYS A 30 -9.433 10.897 2.656 1.00 0.00 C ATOM 422 O LYS A 30 -10.574 10.918 3.113 1.00 0.00 O ATOM 423 CB LYS A 30 -9.291 10.646 0.150 1.00 0.00 C ATOM 424 CG LYS A 30 -9.095 11.339 -1.211 1.00 0.00 C ATOM 425 CD LYS A 30 -9.978 12.579 -1.339 1.00 0.00 C ATOM 426 CE LYS A 30 -10.085 13.037 -2.791 1.00 0.00 C ATOM 427 NZ LYS A 30 -11.195 13.991 -2.955 1.00 0.00 N ATOM 0 H LYS A 30 -7.102 11.652 0.751 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.819 12.422 1.222 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.578 9.827 0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.288 10.206 0.186 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.049 11.622 -1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.329 10.640 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.973 12.361 -0.950 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.567 13.385 -0.731 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.150 13.503 -3.100 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.241 12.175 -3.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.251 14.291 -3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.088 13.535 -2.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.030 14.822 -2.352 1.00 0.00 H new ATOM 441 N MET A 31 -8.425 10.297 3.277 1.00 0.00 N ATOM 442 CA MET A 31 -8.510 9.713 4.599 1.00 0.00 C ATOM 443 C MET A 31 -7.104 9.634 5.195 1.00 0.00 C ATOM 444 O MET A 31 -6.191 10.296 4.697 1.00 0.00 O ATOM 445 CB MET A 31 -9.223 8.366 4.507 1.00 0.00 C ATOM 446 CG MET A 31 -8.547 7.318 3.643 1.00 0.00 C ATOM 447 SD MET A 31 -9.722 6.059 3.101 1.00 0.00 S ATOM 448 CE MET A 31 -10.491 6.895 1.729 1.00 0.00 C ATOM 0 H MET A 31 -7.500 10.203 2.857 1.00 0.00 H new ATOM 0 HA MET A 31 -9.103 10.328 5.276 1.00 0.00 H new ATOM 0 HB2 MET A 31 -9.331 7.964 5.514 1.00 0.00 H new ATOM 0 HB3 MET A 31 -10.228 8.534 4.121 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.096 7.796 2.774 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.739 6.848 4.203 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.570 6.746 1.771 1.00 0.00 H new ATOM 0 HE2 MET A 31 -10.270 7.961 1.782 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.105 6.490 0.794 1.00 0.00 H new ATOM 458 N SER A 32 -6.932 8.854 6.258 1.00 0.00 N ATOM 459 CA SER A 32 -5.650 8.546 6.874 1.00 0.00 C ATOM 460 C SER A 32 -5.390 7.046 6.745 1.00 0.00 C ATOM 461 O SER A 32 -6.260 6.311 6.261 1.00 0.00 O ATOM 462 CB SER A 32 -5.665 9.027 8.326 1.00 0.00 C ATOM 463 OG SER A 32 -6.763 8.471 9.026 1.00 0.00 O ATOM 0 H SER A 32 -7.715 8.402 6.731 1.00 0.00 H new ATOM 0 HA SER A 32 -4.832 9.063 6.373 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.734 8.745 8.817 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.723 10.115 8.353 1.00 0.00 H new ATOM 0 HG SER A 32 -6.755 8.789 9.953 1.00 0.00 H new ATOM 469 N VAL A 33 -4.208 6.602 7.181 1.00 0.00 N ATOM 470 CA VAL A 33 -3.766 5.216 7.114 1.00 0.00 C ATOM 471 C VAL A 33 -4.837 4.315 7.727 1.00 0.00 C ATOM 472 O VAL A 33 -5.342 3.430 7.043 1.00 0.00 O ATOM 473 CB VAL A 33 -2.380 5.075 7.793 1.00 0.00 C ATOM 474 CG1 VAL A 33 -1.846 3.636 7.857 1.00 0.00 C ATOM 475 CG2 VAL A 33 -1.329 5.929 7.065 1.00 0.00 C ATOM 0 H VAL A 33 -3.515 7.220 7.602 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.637 4.899 6.079 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.541 5.416 8.816 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.872 3.631 8.347 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.541 3.015 8.423 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.745 3.240 6.846 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.363 5.816 7.558 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.248 5.601 6.029 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.629 6.976 7.092 1.00 0.00 H new ATOM 485 N SER A 34 -5.226 4.564 8.978 1.00 0.00 N ATOM 486 CA SER A 34 -6.168 3.710 9.696 1.00 0.00 C ATOM 487 C SER A 34 -7.490 3.544 8.938 1.00 0.00 C ATOM 488 O SER A 34 -8.014 2.437 8.810 1.00 0.00 O ATOM 489 CB SER A 34 -6.389 4.310 11.087 1.00 0.00 C ATOM 490 OG SER A 34 -6.479 3.298 12.066 1.00 0.00 O ATOM 0 H SER A 34 -4.896 5.363 9.520 1.00 0.00 H new ATOM 0 HA SER A 34 -5.750 2.707 9.786 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.568 4.984 11.331 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.302 4.905 11.089 1.00 0.00 H new ATOM 0 HG SER A 34 -6.618 3.706 12.946 1.00 0.00 H new ATOM 496 N LYS A 35 -8.010 4.650 8.404 1.00 0.00 N ATOM 497 CA LYS A 35 -9.249 4.665 7.652 1.00 0.00 C ATOM 498 C LYS A 35 -9.107 3.800 6.389 1.00 0.00 C ATOM 499 O LYS A 35 -9.748 2.748 6.324 1.00 0.00 O ATOM 500 CB LYS A 35 -9.690 6.105 7.463 1.00 0.00 C ATOM 501 CG LYS A 35 -10.943 6.157 6.586 1.00 0.00 C ATOM 502 CD LYS A 35 -11.779 7.404 6.821 1.00 0.00 C ATOM 503 CE LYS A 35 -12.702 7.606 5.611 1.00 0.00 C ATOM 504 NZ LYS A 35 -13.407 8.903 5.601 1.00 0.00 N ATOM 0 H LYS A 35 -7.572 5.567 8.487 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.073 4.194 8.188 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.895 6.562 8.431 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.889 6.682 7.001 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.648 6.116 5.537 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.553 5.275 6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.367 7.300 7.733 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.134 8.273 6.955 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.112 7.518 4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.439 6.804 5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.009 8.964 4.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.998 8.984 6.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.711 9.676 5.588 1.00 0.00 H new ATOM 518 N ALA A 36 -8.306 4.207 5.392 1.00 0.00 N ATOM 519 CA ALA A 36 -8.118 3.470 4.143 1.00 0.00 C ATOM 520 C ALA A 36 -7.698 2.024 4.323 1.00 0.00 C ATOM 521 O ALA A 36 -8.146 1.203 3.529 1.00 0.00 O ATOM 522 CB ALA A 36 -7.030 4.147 3.295 1.00 0.00 C ATOM 0 H ALA A 36 -7.765 5.071 5.436 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.096 3.480 3.662 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.895 3.593 2.366 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -7.330 5.170 3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.092 4.159 3.850 1.00 0.00 H new ATOM 528 N GLN A 37 -6.881 1.691 5.324 1.00 0.00 N ATOM 529 CA GLN A 37 -6.532 0.316 5.639 1.00 0.00 C ATOM 530 C GLN A 37 -7.801 -0.531 5.597 1.00 0.00 C ATOM 531 O GLN A 37 -7.854 -1.519 4.865 1.00 0.00 O ATOM 532 CB GLN A 37 -5.796 0.298 6.992 1.00 0.00 C ATOM 533 CG GLN A 37 -5.974 -0.982 7.834 1.00 0.00 C ATOM 534 CD GLN A 37 -6.509 -0.755 9.245 1.00 0.00 C ATOM 535 OE1 GLN A 37 -6.061 0.114 9.989 1.00 0.00 O ATOM 536 NE2 GLN A 37 -7.436 -1.593 9.678 1.00 0.00 N ATOM 0 H GLN A 37 -6.443 2.377 5.939 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.849 -0.120 4.910 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.732 0.444 6.808 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -6.137 1.149 7.582 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.652 -1.654 7.308 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -5.012 -1.490 7.903 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.804 -2.312 9.056 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -7.783 -1.520 10.634 1.00 0.00 H new ATOM 545 N SER A 38 -8.812 -0.136 6.370 1.00 0.00 N ATOM 546 CA SER A 38 -10.020 -0.915 6.499 1.00 0.00 C ATOM 547 C SER A 38 -10.838 -0.864 5.196 1.00 0.00 C ATOM 548 O SER A 38 -11.406 -1.879 4.787 1.00 0.00 O ATOM 549 CB SER A 38 -10.789 -0.366 7.704 1.00 0.00 C ATOM 550 OG SER A 38 -12.071 -0.942 7.841 1.00 0.00 O ATOM 0 H SER A 38 -8.808 0.726 6.915 1.00 0.00 H new ATOM 0 HA SER A 38 -9.798 -1.969 6.667 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.214 -0.550 8.611 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.890 0.715 7.604 1.00 0.00 H new ATOM 0 HG SER A 38 -12.519 -0.560 8.624 1.00 0.00 H new ATOM 556 N ILE A 39 -10.903 0.302 4.534 1.00 0.00 N ATOM 557 CA ILE A 39 -11.711 0.492 3.325 1.00 0.00 C ATOM 558 C ILE A 39 -11.214 -0.433 2.204 1.00 0.00 C ATOM 559 O ILE A 39 -12.012 -1.084 1.524 1.00 0.00 O ATOM 560 CB ILE A 39 -11.779 1.982 2.908 1.00 0.00 C ATOM 561 CG1 ILE A 39 -12.414 2.785 4.066 1.00 0.00 C ATOM 562 CG2 ILE A 39 -12.572 2.172 1.599 1.00 0.00 C ATOM 563 CD1 ILE A 39 -12.856 4.207 3.732 1.00 0.00 C ATOM 0 H ILE A 39 -10.396 1.138 4.824 1.00 0.00 H new ATOM 0 HA ILE A 39 -12.740 0.207 3.541 1.00 0.00 H new ATOM 0 HB ILE A 39 -10.771 2.347 2.714 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -13.280 2.233 4.432 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -11.696 2.832 4.885 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -12.597 3.230 1.339 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -12.090 1.613 0.797 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -13.590 1.807 1.734 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -13.286 4.672 4.619 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -11.995 4.787 3.399 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -13.603 4.179 2.939 1.00 0.00 H new ATOM 575 N TYR A 40 -9.899 -0.475 2.004 1.00 0.00 N ATOM 576 CA TYR A 40 -9.257 -1.148 0.885 1.00 0.00 C ATOM 577 C TYR A 40 -8.862 -2.590 1.239 1.00 0.00 C ATOM 578 O TYR A 40 -8.663 -3.414 0.339 1.00 0.00 O ATOM 579 CB TYR A 40 -8.059 -0.291 0.455 1.00 0.00 C ATOM 580 CG TYR A 40 -8.443 1.000 -0.265 1.00 0.00 C ATOM 581 CD1 TYR A 40 -8.853 2.141 0.459 1.00 0.00 C ATOM 582 CD2 TYR A 40 -8.295 1.102 -1.660 1.00 0.00 C ATOM 583 CE1 TYR A 40 -9.183 3.343 -0.191 1.00 0.00 C ATOM 584 CE2 TYR A 40 -8.613 2.299 -2.317 1.00 0.00 C ATOM 585 CZ TYR A 40 -9.115 3.397 -1.597 1.00 0.00 C ATOM 586 OH TYR A 40 -9.551 4.508 -2.239 1.00 0.00 O ATOM 0 H TYR A 40 -9.234 -0.028 2.636 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.950 -1.244 0.049 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.469 -0.041 1.337 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.419 -0.883 -0.199 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.914 2.089 1.536 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.935 0.256 -2.227 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.484 4.210 0.378 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.471 2.378 -3.385 1.00 0.00 H new ATOM 0 HH TYR A 40 -9.438 4.393 -3.206 1.00 0.00 H new ATOM 596 N GLY A 41 -8.791 -2.927 2.531 1.00 0.00 N ATOM 597 CA GLY A 41 -8.463 -4.258 3.038 1.00 0.00 C ATOM 598 C GLY A 41 -6.950 -4.476 3.129 1.00 0.00 C ATOM 599 O GLY A 41 -6.472 -5.610 3.061 1.00 0.00 O ATOM 0 H GLY A 41 -8.967 -2.254 3.277 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.909 -4.391 4.023 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.900 -5.013 2.385 1.00 0.00 H new ATOM 603 N ILE A 42 -6.188 -3.395 3.289 1.00 0.00 N ATOM 604 CA ILE A 42 -4.733 -3.405 3.364 1.00 0.00 C ATOM 605 C ILE A 42 -4.379 -3.558 4.853 1.00 0.00 C ATOM 606 O ILE A 42 -5.067 -2.971 5.690 1.00 0.00 O ATOM 607 CB ILE A 42 -4.176 -2.060 2.834 1.00 0.00 C ATOM 608 CG1 ILE A 42 -4.811 -1.505 1.551 1.00 0.00 C ATOM 609 CG2 ILE A 42 -2.646 -2.140 2.690 1.00 0.00 C ATOM 610 CD1 ILE A 42 -4.538 -2.268 0.266 1.00 0.00 C ATOM 0 H ILE A 42 -6.583 -2.458 3.372 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.308 -4.211 2.767 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.463 -1.335 3.596 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.890 -1.462 1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.466 -0.480 1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.265 -1.189 2.317 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -2.200 -2.353 3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.387 -2.934 1.990 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.042 -1.774 -0.565 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -3.465 -2.291 0.077 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -4.911 -3.288 0.362 1.00 0.00 H new ATOM 622 N PRO A 43 -3.323 -4.299 5.233 1.00 0.00 N ATOM 623 CA PRO A 43 -2.807 -4.246 6.593 1.00 0.00 C ATOM 624 C PRO A 43 -2.320 -2.839 6.921 1.00 0.00 C ATOM 625 O PRO A 43 -1.655 -2.214 6.092 1.00 0.00 O ATOM 626 CB PRO A 43 -1.622 -5.211 6.649 1.00 0.00 C ATOM 627 CG PRO A 43 -1.567 -5.916 5.296 1.00 0.00 C ATOM 628 CD PRO A 43 -2.514 -5.148 4.383 1.00 0.00 C ATOM 0 HA PRO A 43 -3.584 -4.514 7.309 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.694 -4.673 6.843 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.748 -5.932 7.457 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.553 -5.914 4.896 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.872 -6.958 5.387 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -1.956 -4.552 3.661 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.141 -5.833 3.813 1.00 0.00 H new ATOM 636 N HIS A 44 -2.560 -2.380 8.149 1.00 0.00 N ATOM 637 CA HIS A 44 -2.110 -1.067 8.590 1.00 0.00 C ATOM 638 C HIS A 44 -0.589 -0.965 8.489 1.00 0.00 C ATOM 639 O HIS A 44 -0.104 -0.016 7.889 1.00 0.00 O ATOM 640 CB HIS A 44 -2.614 -0.809 10.009 1.00 0.00 C ATOM 641 CG HIS A 44 -2.539 0.621 10.474 1.00 0.00 C ATOM 642 ND1 HIS A 44 -3.627 1.417 10.743 1.00 0.00 N ATOM 643 CD2 HIS A 44 -1.414 1.333 10.791 1.00 0.00 C ATOM 644 CE1 HIS A 44 -3.173 2.582 11.229 1.00 0.00 C ATOM 645 NE2 HIS A 44 -1.830 2.579 11.283 1.00 0.00 N ATOM 0 H HIS A 44 -3.069 -2.906 8.859 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.523 -0.295 7.941 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.651 -1.140 10.073 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.039 -1.427 10.698 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.605 1.166 10.599 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.393 0.997 10.682 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.799 3.407 11.534 1.00 0.00 H new ATOM 653 N SER A 45 0.162 -1.940 9.014 1.00 0.00 N ATOM 654 CA SER A 45 1.626 -1.890 9.028 1.00 0.00 C ATOM 655 C SER A 45 2.202 -1.802 7.610 1.00 0.00 C ATOM 656 O SER A 45 3.226 -1.149 7.399 1.00 0.00 O ATOM 657 CB SER A 45 2.206 -3.111 9.758 1.00 0.00 C ATOM 658 OG SER A 45 1.481 -3.408 10.939 1.00 0.00 O ATOM 0 H SER A 45 -0.227 -2.782 9.439 1.00 0.00 H new ATOM 0 HA SER A 45 1.914 -0.987 9.566 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.189 -3.975 9.093 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.250 -2.923 10.009 1.00 0.00 H new ATOM 0 HG SER A 45 1.876 -4.191 11.377 1.00 0.00 H new ATOM 664 N THR A 46 1.552 -2.438 6.628 1.00 0.00 N ATOM 665 CA THR A 46 1.890 -2.266 5.227 1.00 0.00 C ATOM 666 C THR A 46 1.551 -0.842 4.798 1.00 0.00 C ATOM 667 O THR A 46 2.462 -0.118 4.414 1.00 0.00 O ATOM 668 CB THR A 46 1.194 -3.343 4.387 1.00 0.00 C ATOM 669 OG1 THR A 46 1.711 -4.609 4.760 1.00 0.00 O ATOM 670 CG2 THR A 46 1.399 -3.153 2.882 1.00 0.00 C ATOM 0 H THR A 46 0.779 -3.084 6.791 1.00 0.00 H new ATOM 0 HA THR A 46 2.960 -2.398 5.067 1.00 0.00 H new ATOM 0 HB THR A 46 0.124 -3.268 4.580 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.396 -5.290 4.129 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.883 -3.946 2.341 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.997 -2.186 2.579 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.464 -3.191 2.652 1.00 0.00 H new ATOM 678 N LEU A 47 0.279 -0.439 4.844 1.00 0.00 N ATOM 679 CA LEU A 47 -0.176 0.837 4.307 1.00 0.00 C ATOM 680 C LEU A 47 0.663 1.988 4.849 1.00 0.00 C ATOM 681 O LEU A 47 1.122 2.814 4.074 1.00 0.00 O ATOM 682 CB LEU A 47 -1.655 1.051 4.647 1.00 0.00 C ATOM 683 CG LEU A 47 -2.221 2.301 3.942 1.00 0.00 C ATOM 684 CD1 LEU A 47 -2.473 2.025 2.466 1.00 0.00 C ATOM 685 CD2 LEU A 47 -3.585 2.630 4.526 1.00 0.00 C ATOM 0 H LEU A 47 -0.467 -0.997 5.259 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.059 0.815 3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.229 0.173 4.350 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.770 1.157 5.726 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.498 3.106 4.075 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.872 2.921 1.991 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.537 1.745 1.983 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.191 1.211 2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.989 3.513 4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.259 1.787 4.373 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.486 2.826 5.594 1.00 0.00 H new ATOM 697 N GLU A 48 0.887 2.013 6.160 1.00 0.00 N ATOM 698 CA GLU A 48 1.675 2.985 6.883 1.00 0.00 C ATOM 699 C GLU A 48 3.049 3.131 6.218 1.00 0.00 C ATOM 700 O GLU A 48 3.335 4.171 5.624 1.00 0.00 O ATOM 701 CB GLU A 48 1.730 2.479 8.334 1.00 0.00 C ATOM 702 CG GLU A 48 2.229 3.520 9.317 1.00 0.00 C ATOM 703 CD GLU A 48 2.574 2.870 10.656 1.00 0.00 C ATOM 704 OE1 GLU A 48 1.732 2.155 11.241 1.00 0.00 O ATOM 705 OE2 GLU A 48 3.713 3.062 11.144 1.00 0.00 O ATOM 0 H GLU A 48 0.493 1.304 6.779 1.00 0.00 H new ATOM 0 HA GLU A 48 1.247 3.988 6.872 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.734 2.154 8.635 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.379 1.605 8.382 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.109 4.020 8.911 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.467 4.285 9.463 1.00 0.00 H new ATOM 712 N TYR A 49 3.856 2.065 6.240 1.00 0.00 N ATOM 713 CA TYR A 49 5.150 1.985 5.569 1.00 0.00 C ATOM 714 C TYR A 49 5.046 2.471 4.126 1.00 0.00 C ATOM 715 O TYR A 49 5.844 3.292 3.694 1.00 0.00 O ATOM 716 CB TYR A 49 5.627 0.521 5.599 1.00 0.00 C ATOM 717 CG TYR A 49 6.720 0.131 4.616 1.00 0.00 C ATOM 718 CD1 TYR A 49 6.329 -0.341 3.356 1.00 0.00 C ATOM 719 CD2 TYR A 49 8.089 0.193 4.936 1.00 0.00 C ATOM 720 CE1 TYR A 49 7.269 -0.750 2.404 1.00 0.00 C ATOM 721 CE2 TYR A 49 9.050 -0.227 3.993 1.00 0.00 C ATOM 722 CZ TYR A 49 8.641 -0.700 2.723 1.00 0.00 C ATOM 723 OH TYR A 49 9.546 -1.115 1.797 1.00 0.00 O ATOM 0 H TYR A 49 3.616 1.210 6.742 1.00 0.00 H new ATOM 0 HA TYR A 49 5.865 2.625 6.086 1.00 0.00 H new ATOM 0 HB2 TYR A 49 5.982 0.301 6.606 1.00 0.00 H new ATOM 0 HB3 TYR A 49 4.764 -0.120 5.418 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.278 -0.390 3.114 1.00 0.00 H new ATOM 0 HD2 TYR A 49 8.403 0.561 5.901 1.00 0.00 H new ATOM 0 HE1 TYR A 49 6.947 -1.100 1.435 1.00 0.00 H new ATOM 0 HE2 TYR A 49 10.101 -0.188 4.240 1.00 0.00 H new ATOM 0 HH TYR A 49 9.754 -0.376 1.188 1.00 0.00 H new ATOM 733 N LYS A 50 4.086 1.956 3.359 1.00 0.00 N ATOM 734 CA LYS A 50 3.986 2.176 1.934 1.00 0.00 C ATOM 735 C LYS A 50 3.698 3.639 1.617 1.00 0.00 C ATOM 736 O LYS A 50 4.315 4.169 0.700 1.00 0.00 O ATOM 737 CB LYS A 50 2.901 1.245 1.390 1.00 0.00 C ATOM 738 CG LYS A 50 3.259 -0.240 1.334 1.00 0.00 C ATOM 739 CD LYS A 50 4.393 -0.520 0.348 1.00 0.00 C ATOM 740 CE LYS A 50 4.575 -2.029 0.200 1.00 0.00 C ATOM 741 NZ LYS A 50 5.301 -2.378 -1.034 1.00 0.00 N ATOM 0 H LYS A 50 3.344 1.362 3.729 1.00 0.00 H new ATOM 0 HA LYS A 50 4.936 1.948 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.009 1.360 2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.639 1.573 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.551 -0.580 2.328 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.378 -0.814 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.167 -0.073 -0.620 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.318 -0.064 0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.119 -2.415 1.062 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.599 -2.513 0.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.403 -3.411 -1.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.770 -2.032 -1.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.243 -1.937 -1.019 1.00 0.00 H new ATOM 755 N VAL A 51 2.846 4.318 2.380 1.00 0.00 N ATOM 756 CA VAL A 51 2.661 5.763 2.290 1.00 0.00 C ATOM 757 C VAL A 51 4.014 6.450 2.546 1.00 0.00 C ATOM 758 O VAL A 51 4.464 7.264 1.740 1.00 0.00 O ATOM 759 CB VAL A 51 1.555 6.175 3.289 1.00 0.00 C ATOM 760 CG1 VAL A 51 1.361 7.686 3.410 1.00 0.00 C ATOM 761 CG2 VAL A 51 0.175 5.617 2.908 1.00 0.00 C ATOM 0 H VAL A 51 2.258 3.875 3.086 1.00 0.00 H new ATOM 0 HA VAL A 51 2.332 6.077 1.300 1.00 0.00 H new ATOM 0 HB VAL A 51 1.913 5.760 4.231 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.569 7.895 4.129 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.289 8.146 3.749 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.087 8.097 2.438 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.563 5.937 3.644 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.109 5.989 1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.216 4.528 2.886 1.00 0.00 H new ATOM 771 N LYS A 52 4.676 6.099 3.652 1.00 0.00 N ATOM 772 CA LYS A 52 5.921 6.696 4.169 1.00 0.00 C ATOM 773 C LYS A 52 7.141 6.377 3.313 1.00 0.00 C ATOM 774 O LYS A 52 8.223 6.914 3.532 1.00 0.00 O ATOM 775 CB LYS A 52 6.083 6.210 5.619 1.00 0.00 C ATOM 776 CG LYS A 52 4.995 6.884 6.476 1.00 0.00 C ATOM 777 CD LYS A 52 4.485 6.041 7.650 1.00 0.00 C ATOM 778 CE LYS A 52 4.836 6.574 9.043 1.00 0.00 C ATOM 779 NZ LYS A 52 6.289 6.640 9.304 1.00 0.00 N ATOM 0 H LYS A 52 4.340 5.344 4.251 1.00 0.00 H new ATOM 0 HA LYS A 52 5.849 7.783 4.133 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.989 5.125 5.669 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.074 6.462 5.996 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.389 7.823 6.866 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.151 7.135 5.834 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.401 5.960 7.573 1.00 0.00 H new ATOM 0 HD3 LYS A 52 4.888 5.033 7.553 1.00 0.00 H new ATOM 0 HE2 LYS A 52 4.409 7.570 9.160 1.00 0.00 H new ATOM 0 HE3 LYS A 52 4.369 5.937 9.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.453 7.009 10.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.700 5.688 9.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.738 7.270 8.609 1.00 0.00 H new ATOM 793 N GLU A 53 6.973 5.473 2.366 1.00 0.00 N ATOM 794 CA GLU A 53 7.903 5.085 1.331 1.00 0.00 C ATOM 795 C GLU A 53 7.585 5.888 0.052 1.00 0.00 C ATOM 796 O GLU A 53 8.413 6.657 -0.445 1.00 0.00 O ATOM 797 CB GLU A 53 7.742 3.562 1.201 1.00 0.00 C ATOM 798 CG GLU A 53 8.529 2.927 0.072 1.00 0.00 C ATOM 799 CD GLU A 53 9.886 2.338 0.473 1.00 0.00 C ATOM 800 OE1 GLU A 53 10.662 2.937 1.260 1.00 0.00 O ATOM 801 OE2 GLU A 53 10.220 1.262 -0.078 1.00 0.00 O ATOM 0 H GLU A 53 6.102 4.946 2.299 1.00 0.00 H new ATOM 0 HA GLU A 53 8.948 5.306 1.547 1.00 0.00 H new ATOM 0 HB2 GLU A 53 8.045 3.099 2.140 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.685 3.335 1.060 1.00 0.00 H new ATOM 0 HG2 GLU A 53 7.924 2.136 -0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.691 3.676 -0.703 1.00 0.00 H new ATOM 808 N ARG A 54 6.367 5.737 -0.488 1.00 0.00 N ATOM 809 CA ARG A 54 5.909 6.374 -1.732 1.00 0.00 C ATOM 810 C ARG A 54 5.960 7.901 -1.663 1.00 0.00 C ATOM 811 O ARG A 54 6.061 8.556 -2.703 1.00 0.00 O ATOM 812 CB ARG A 54 4.490 5.879 -2.083 1.00 0.00 C ATOM 813 CG ARG A 54 4.419 4.406 -2.513 1.00 0.00 C ATOM 814 CD ARG A 54 4.901 4.239 -3.954 1.00 0.00 C ATOM 815 NE ARG A 54 5.365 2.870 -4.202 1.00 0.00 N ATOM 816 CZ ARG A 54 6.474 2.545 -4.870 1.00 0.00 C ATOM 817 NH1 ARG A 54 7.101 3.440 -5.626 1.00 0.00 N ATOM 818 NH2 ARG A 54 6.981 1.328 -4.761 1.00 0.00 N ATOM 0 H ARG A 54 5.652 5.151 -0.058 1.00 0.00 H new ATOM 0 HA ARG A 54 6.596 6.081 -2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.844 6.023 -1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.091 6.499 -2.886 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.031 3.798 -1.847 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.395 4.045 -2.423 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.091 4.482 -4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.710 4.942 -4.154 1.00 0.00 H new ATOM 0 HE ARG A 54 4.796 2.107 -3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.736 4.389 -5.701 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.948 3.178 -6.131 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.524 0.637 -4.166 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.828 1.081 -5.272 1.00 0.00 H new