USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 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 43 GLN : amide:sc= -0.0632 X(o=-0.063,f=-0.49) USER MOD Set 1.2: A 49 GLN : amide:sc= 0 K(o=-0.063,f=-0.84) USER MOD Single : A 14 GLN : amide:sc= -0.289 X(o=-0.29,f=-0.38) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= -1.37 (180deg=-2.04!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 59:sc= -3.79! USER MOD Single : A 48 SER OG : rot 60:sc= 0.305 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= -0.764 (180deg=-0.764) USER MOD Single : A 58 SER OG : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.442 -5.266 -4.270 1.00 0.00 N ATOM 105 CA LEU A 10 -0.237 -4.673 -3.701 1.00 0.00 C ATOM 106 C LEU A 10 1.005 -5.128 -4.462 1.00 0.00 C ATOM 107 O LEU A 10 1.957 -5.634 -3.868 1.00 0.00 O ATOM 108 CB LEU A 10 -0.109 -5.046 -2.223 1.00 0.00 C ATOM 109 CG LEU A 10 -0.777 -4.094 -1.230 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.282 -4.067 -1.447 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.450 -4.499 0.199 1.00 0.00 C ATOM 0 HA LEU A 10 -0.319 -3.590 -3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.531 -6.041 -2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.951 -5.112 -1.976 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.388 -3.090 -1.400 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.741 -3.384 -0.732 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.497 -3.729 -2.461 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.688 -5.068 -1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.934 -3.811 0.892 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.811 -5.511 0.382 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.629 -4.466 0.349 1.00 0.00 H new ATOM 123 N TRP A 11 0.988 -4.942 -5.776 1.00 0.00 N ATOM 124 CA TRP A 11 2.114 -5.332 -6.618 1.00 0.00 C ATOM 125 C TRP A 11 2.967 -4.122 -6.980 1.00 0.00 C ATOM 126 O TRP A 11 2.495 -2.986 -6.944 1.00 0.00 O ATOM 127 CB TRP A 11 1.613 -6.018 -7.890 1.00 0.00 C ATOM 128 CG TRP A 11 0.833 -5.107 -8.788 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.275 -3.953 -9.369 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.527 -5.273 -9.206 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.272 -3.391 -10.123 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.843 -4.183 -10.040 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.507 -6.237 -8.958 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.097 -4.032 -10.624 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.752 -6.086 -9.539 1.00 0.00 C ATOM 136 CH2 TRP A 11 -3.038 -4.991 -10.364 1.00 0.00 C ATOM 0 H TRP A 11 0.208 -4.524 -6.282 1.00 0.00 H new ATOM 0 HA TRP A 11 2.731 -6.033 -6.055 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.466 -6.416 -8.440 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.988 -6.867 -7.614 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.267 -3.542 -9.253 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.346 -2.525 -10.657 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.296 -7.085 -8.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.320 -3.188 -11.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.517 -6.825 -9.354 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.020 -4.902 -10.804 1.00 0.00 H new ATOM 147 N GLU A 12 4.225 -4.373 -7.329 1.00 0.00 N ATOM 148 CA GLU A 12 5.143 -3.301 -7.698 1.00 0.00 C ATOM 149 C GLU A 12 4.559 -2.446 -8.818 1.00 0.00 C ATOM 150 O GLU A 12 4.277 -2.940 -9.909 1.00 0.00 O ATOM 151 CB GLU A 12 6.490 -3.882 -8.133 1.00 0.00 C ATOM 152 CG GLU A 12 7.124 -4.793 -7.096 1.00 0.00 C ATOM 153 CD GLU A 12 6.710 -6.243 -7.262 1.00 0.00 C ATOM 154 OE1 GLU A 12 5.630 -6.613 -6.755 1.00 0.00 O ATOM 155 OE2 GLU A 12 7.465 -7.006 -7.899 1.00 0.00 O ATOM 0 H GLU A 12 4.632 -5.308 -7.364 1.00 0.00 H new ATOM 0 HA GLU A 12 5.294 -2.668 -6.823 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.353 -4.440 -9.059 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.175 -3.063 -8.352 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.209 -4.718 -7.167 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.846 -4.451 -6.099 1.00 0.00 H new ATOM 162 N GLY A 13 4.380 -1.158 -8.540 1.00 0.00 N ATOM 163 CA GLY A 13 3.831 -0.254 -9.533 1.00 0.00 C ATOM 164 C GLY A 13 2.317 -0.188 -9.482 1.00 0.00 C ATOM 165 O GLY A 13 1.650 -0.319 -10.508 1.00 0.00 O ATOM 0 H GLY A 13 4.606 -0.725 -7.645 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.241 0.744 -9.377 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.144 -0.576 -10.526 1.00 0.00 H new ATOM 169 N GLN A 14 1.775 0.015 -8.286 1.00 0.00 N ATOM 170 CA GLN A 14 0.330 0.096 -8.106 1.00 0.00 C ATOM 171 C GLN A 14 -0.039 1.242 -7.170 1.00 0.00 C ATOM 172 O GLN A 14 0.371 1.265 -6.010 1.00 0.00 O ATOM 173 CB GLN A 14 -0.210 -1.224 -7.552 1.00 0.00 C ATOM 174 CG GLN A 14 -1.537 -1.080 -6.824 1.00 0.00 C ATOM 175 CD GLN A 14 -2.185 -2.417 -6.522 1.00 0.00 C ATOM 176 OE1 GLN A 14 -1.995 -3.391 -7.252 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.957 -2.471 -5.443 1.00 0.00 N ATOM 0 H GLN A 14 2.314 0.126 -7.427 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.122 0.286 -9.079 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.330 -1.931 -8.373 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.525 -1.650 -6.869 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.379 -0.538 -5.891 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.216 -0.480 -7.430 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.087 -1.640 -4.866 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.420 -3.344 -5.191 1.00 0.00 H new ATOM 186 N ASP A 15 -0.813 2.191 -7.683 1.00 0.00 N ATOM 187 CA ASP A 15 -1.238 3.341 -6.894 1.00 0.00 C ATOM 188 C ASP A 15 -2.125 2.905 -5.732 1.00 0.00 C ATOM 189 O ASP A 15 -3.249 2.443 -5.933 1.00 0.00 O ATOM 190 CB ASP A 15 -1.987 4.343 -7.774 1.00 0.00 C ATOM 191 CG ASP A 15 -1.347 4.505 -9.139 1.00 0.00 C ATOM 192 OD1 ASP A 15 -0.103 4.447 -9.221 1.00 0.00 O ATOM 193 OD2 ASP A 15 -2.091 4.692 -10.125 1.00 0.00 O ATOM 0 H ASP A 15 -1.159 2.187 -8.642 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.347 3.820 -6.489 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.019 4.014 -7.896 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.018 5.311 -7.273 1.00 0.00 H new ATOM 198 N VAL A 16 -1.612 3.053 -4.514 1.00 0.00 N ATOM 199 CA VAL A 16 -2.357 2.674 -3.320 1.00 0.00 C ATOM 200 C VAL A 16 -2.495 3.852 -2.362 1.00 0.00 C ATOM 201 O VAL A 16 -2.081 4.970 -2.671 1.00 0.00 O ATOM 202 CB VAL A 16 -1.679 1.504 -2.583 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.462 0.331 -3.528 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.362 1.954 -1.967 1.00 0.00 C ATOM 0 H VAL A 16 -0.684 3.433 -4.329 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.347 2.360 -3.651 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.336 1.174 -1.778 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.982 -0.486 -2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.423 -0.006 -3.917 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.825 0.644 -4.356 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.104 1.115 -1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.304 2.311 -2.753 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.549 2.759 -1.256 1.00 0.00 H new ATOM 214 N LEU A 17 -3.079 3.594 -1.197 1.00 0.00 N ATOM 215 CA LEU A 17 -3.272 4.633 -0.191 1.00 0.00 C ATOM 216 C LEU A 17 -2.765 4.173 1.172 1.00 0.00 C ATOM 217 O LEU A 17 -3.353 3.292 1.799 1.00 0.00 O ATOM 218 CB LEU A 17 -4.751 5.011 -0.096 1.00 0.00 C ATOM 219 CG LEU A 17 -5.424 5.421 -1.407 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.897 5.724 -1.178 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.718 6.623 -2.016 1.00 0.00 C ATOM 0 H LEU A 17 -3.427 2.674 -0.926 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.698 5.509 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.296 4.164 0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.851 5.833 0.613 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.350 4.589 -2.107 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.360 6.014 -2.121 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.395 4.836 -0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.994 6.539 -0.461 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.210 6.901 -2.948 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.760 7.461 -1.320 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.677 6.370 -2.217 1.00 0.00 H new ATOM 233 N ALA A 18 -1.670 4.776 1.625 1.00 0.00 N ATOM 234 CA ALA A 18 -1.087 4.431 2.915 1.00 0.00 C ATOM 235 C ALA A 18 -1.672 5.291 4.030 1.00 0.00 C ATOM 236 O ALA A 18 -1.597 6.519 3.984 1.00 0.00 O ATOM 237 CB ALA A 18 0.427 4.583 2.867 1.00 0.00 C ATOM 0 H ALA A 18 -1.170 5.506 1.117 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.330 3.390 3.129 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.850 4.322 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.835 3.921 2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.682 5.615 2.626 1.00 0.00 H new ATOM 343 N LEU A 25 -5.938 8.490 4.983 1.00 0.00 N ATOM 344 CA LEU A 25 -5.270 7.789 3.891 1.00 0.00 C ATOM 345 C LEU A 25 -4.376 8.739 3.100 1.00 0.00 C ATOM 346 O LEU A 25 -4.775 9.858 2.776 1.00 0.00 O ATOM 347 CB LEU A 25 -6.303 7.150 2.961 1.00 0.00 C ATOM 348 CG LEU A 25 -7.242 6.128 3.603 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.351 5.742 2.636 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.467 4.897 4.047 1.00 0.00 C ATOM 0 HA LEU A 25 -4.646 7.007 4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.908 7.944 2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.773 6.663 2.142 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.697 6.583 4.483 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.010 5.014 3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.924 6.629 2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.915 5.306 1.737 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.151 4.181 4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.984 4.440 3.183 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.709 5.187 4.775 1.00 0.00 H new ATOM 362 N TYR A 26 -3.166 8.285 2.792 1.00 0.00 N ATOM 363 CA TYR A 26 -2.215 9.094 2.039 1.00 0.00 C ATOM 364 C TYR A 26 -1.895 8.448 0.694 1.00 0.00 C ATOM 365 O TYR A 26 -1.856 7.223 0.574 1.00 0.00 O ATOM 366 CB TYR A 26 -0.929 9.288 2.844 1.00 0.00 C ATOM 367 CG TYR A 26 -1.084 10.232 4.015 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.123 10.078 4.924 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.191 11.278 4.212 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.269 10.939 5.994 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.328 12.143 5.280 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.369 11.969 6.169 1.00 0.00 C ATOM 373 OH TYR A 26 -1.509 12.828 7.235 1.00 0.00 O ATOM 0 H TYR A 26 -2.821 7.361 3.052 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.670 10.067 1.855 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.591 8.319 3.211 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.150 9.668 2.183 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.829 9.271 4.792 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.625 11.417 3.518 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.084 10.806 6.690 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.375 12.951 5.419 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.792 13.496 7.213 1.00 0.00 H new ATOM 383 N LEU A 27 -1.665 9.281 -0.315 1.00 0.00 N ATOM 384 CA LEU A 27 -1.346 8.793 -1.652 1.00 0.00 C ATOM 385 C LEU A 27 0.066 8.219 -1.700 1.00 0.00 C ATOM 386 O LEU A 27 1.046 8.938 -1.511 1.00 0.00 O ATOM 387 CB LEU A 27 -1.485 9.922 -2.675 1.00 0.00 C ATOM 388 CG LEU A 27 -1.889 9.502 -4.088 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.152 10.724 -4.954 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.813 8.625 -4.712 1.00 0.00 C ATOM 0 H LEU A 27 -1.693 10.297 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.050 7.998 -1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.224 10.633 -2.304 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.534 10.452 -2.733 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.810 8.923 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.438 10.405 -5.956 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.958 11.313 -4.517 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.248 11.331 -5.011 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.118 8.335 -5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.124 9.179 -4.762 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.674 7.731 -4.104 1.00 0.00 H new ATOM 402 N GLY A 28 0.163 6.918 -1.957 1.00 0.00 N ATOM 403 CA GLY A 28 1.459 6.270 -2.028 1.00 0.00 C ATOM 404 C GLY A 28 1.551 5.281 -3.173 1.00 0.00 C ATOM 405 O GLY A 28 0.534 4.795 -3.668 1.00 0.00 O ATOM 0 H GLY A 28 -0.634 6.301 -2.117 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.235 7.027 -2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.655 5.753 -1.089 1.00 0.00 H new ATOM 409 N THR A 29 2.775 4.984 -3.599 1.00 0.00 N ATOM 410 CA THR A 29 2.997 4.049 -4.695 1.00 0.00 C ATOM 411 C THR A 29 3.778 2.827 -4.227 1.00 0.00 C ATOM 412 O THR A 29 4.729 2.946 -3.453 1.00 0.00 O ATOM 413 CB THR A 29 3.757 4.716 -5.857 1.00 0.00 C ATOM 414 OG1 THR A 29 2.913 5.671 -6.510 1.00 0.00 O ATOM 415 CG2 THR A 29 4.228 3.677 -6.863 1.00 0.00 C ATOM 0 H THR A 29 3.628 5.378 -3.201 1.00 0.00 H new ATOM 0 HA THR A 29 2.014 3.735 -5.046 1.00 0.00 H new ATOM 0 HB THR A 29 4.630 5.223 -5.447 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.404 6.092 -7.246 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.762 4.172 -7.674 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.893 2.968 -6.370 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.367 3.145 -7.267 1.00 0.00 H new ATOM 423 N ILE A 30 3.373 1.654 -4.700 1.00 0.00 N ATOM 424 CA ILE A 30 4.038 0.410 -4.330 1.00 0.00 C ATOM 425 C ILE A 30 5.426 0.322 -4.955 1.00 0.00 C ATOM 426 O ILE A 30 5.566 0.029 -6.143 1.00 0.00 O ATOM 427 CB ILE A 30 3.214 -0.818 -4.760 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.825 -0.778 -4.119 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.940 -2.101 -4.384 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.851 -0.921 -2.613 1.00 0.00 C ATOM 0 H ILE A 30 2.588 1.538 -5.340 1.00 0.00 H new ATOM 0 HA ILE A 30 4.131 0.412 -3.244 1.00 0.00 H new ATOM 0 HB ILE A 30 3.094 -0.795 -5.843 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.341 0.164 -4.378 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.215 -1.577 -4.541 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.345 -2.960 -4.694 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.908 -2.131 -4.883 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.087 -2.133 -3.304 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.833 -0.884 -2.226 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.306 -1.875 -2.346 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.433 -0.107 -2.180 1.00 0.00 H new ATOM 442 N LYS A 31 6.450 0.575 -4.147 1.00 0.00 N ATOM 443 CA LYS A 31 7.828 0.522 -4.619 1.00 0.00 C ATOM 444 C LYS A 31 8.397 -0.886 -4.477 1.00 0.00 C ATOM 445 O LYS A 31 9.127 -1.363 -5.346 1.00 0.00 O ATOM 446 CB LYS A 31 8.694 1.515 -3.840 1.00 0.00 C ATOM 447 CG LYS A 31 8.022 2.856 -3.608 1.00 0.00 C ATOM 448 CD LYS A 31 7.695 3.551 -4.919 1.00 0.00 C ATOM 449 CE LYS A 31 8.851 4.420 -5.392 1.00 0.00 C ATOM 450 NZ LYS A 31 10.107 3.636 -5.546 1.00 0.00 N ATOM 0 H LYS A 31 6.351 0.819 -3.162 1.00 0.00 H new ATOM 0 HA LYS A 31 7.836 0.793 -5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.956 1.078 -2.876 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.626 1.674 -4.382 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.107 2.711 -3.034 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.675 3.493 -3.011 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.464 2.805 -5.680 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.804 4.166 -4.794 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.592 4.882 -6.345 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.013 5.229 -4.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.781 4.171 -6.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.523 3.460 -4.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.895 2.728 -6.007 1.00 0.00 H new ATOM 464 N LYS A 32 8.059 -1.548 -3.375 1.00 0.00 N ATOM 465 CA LYS A 32 8.533 -2.903 -3.119 1.00 0.00 C ATOM 466 C LYS A 32 7.505 -3.698 -2.321 1.00 0.00 C ATOM 467 O LYS A 32 6.678 -3.125 -1.611 1.00 0.00 O ATOM 468 CB LYS A 32 9.864 -2.865 -2.364 1.00 0.00 C ATOM 469 CG LYS A 32 10.695 -4.125 -2.533 1.00 0.00 C ATOM 470 CD LYS A 32 11.745 -4.251 -1.442 1.00 0.00 C ATOM 471 CE LYS A 32 13.050 -3.580 -1.844 1.00 0.00 C ATOM 472 NZ LYS A 32 13.866 -4.446 -2.740 1.00 0.00 N ATOM 0 H LYS A 32 7.458 -1.167 -2.644 1.00 0.00 H new ATOM 0 HA LYS A 32 8.681 -3.397 -4.079 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.443 -2.009 -2.709 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.666 -2.710 -1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.042 -4.998 -2.514 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.182 -4.113 -3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.371 -3.801 -0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.927 -5.305 -1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.834 -2.638 -2.348 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.625 -3.339 -0.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.747 -3.953 -2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.094 -5.335 -2.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.328 -4.656 -3.605 1.00 0.00 H new ATOM 486 N VAL A 33 7.564 -5.020 -2.440 1.00 0.00 N ATOM 487 CA VAL A 33 6.640 -5.894 -1.727 1.00 0.00 C ATOM 488 C VAL A 33 7.373 -7.073 -1.098 1.00 0.00 C ATOM 489 O VAL A 33 7.926 -7.920 -1.800 1.00 0.00 O ATOM 490 CB VAL A 33 5.538 -6.427 -2.661 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.149 -7.036 -3.914 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.670 -7.443 -1.934 1.00 0.00 C ATOM 0 H VAL A 33 8.242 -5.510 -3.024 1.00 0.00 H new ATOM 0 HA VAL A 33 6.181 -5.295 -0.941 1.00 0.00 H new ATOM 0 HB VAL A 33 4.906 -5.592 -2.963 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.355 -7.407 -4.562 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.725 -6.277 -4.444 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.805 -7.860 -3.635 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.896 -7.809 -2.609 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.287 -8.278 -1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.204 -6.971 -1.069 1.00 0.00 H new ATOM 502 N ASP A 34 7.373 -7.123 0.230 1.00 0.00 N ATOM 503 CA ASP A 34 8.037 -8.200 0.955 1.00 0.00 C ATOM 504 C ASP A 34 7.016 -9.172 1.539 1.00 0.00 C ATOM 505 O ASP A 34 5.974 -8.760 2.049 1.00 0.00 O ATOM 506 CB ASP A 34 8.913 -7.629 2.070 1.00 0.00 C ATOM 507 CG ASP A 34 10.328 -7.344 1.607 1.00 0.00 C ATOM 508 OD1 ASP A 34 11.049 -8.308 1.272 1.00 0.00 O ATOM 509 OD2 ASP A 34 10.715 -6.157 1.578 1.00 0.00 O ATOM 0 H ASP A 34 6.920 -6.430 0.826 1.00 0.00 H new ATOM 0 HA ASP A 34 8.668 -8.743 0.252 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.465 -6.709 2.445 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.941 -8.332 2.902 1.00 0.00 H new ATOM 514 N SER A 35 7.323 -10.463 1.461 1.00 0.00 N ATOM 515 CA SER A 35 6.430 -11.493 1.978 1.00 0.00 C ATOM 516 C SER A 35 6.858 -11.931 3.376 1.00 0.00 C ATOM 517 O SER A 35 6.025 -12.291 4.207 1.00 0.00 O ATOM 518 CB SER A 35 6.410 -12.699 1.037 1.00 0.00 C ATOM 519 OG SER A 35 7.533 -13.535 1.256 1.00 0.00 O ATOM 0 H SER A 35 8.183 -10.820 1.045 1.00 0.00 H new ATOM 0 HA SER A 35 5.426 -11.072 2.039 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.493 -13.269 1.190 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.404 -12.357 0.002 1.00 0.00 H new ATOM 0 HG SER A 35 7.496 -14.299 0.644 1.00 0.00 H new ATOM 525 N ALA A 36 8.163 -11.897 3.626 1.00 0.00 N ATOM 526 CA ALA A 36 8.702 -12.289 4.922 1.00 0.00 C ATOM 527 C ALA A 36 8.043 -11.503 6.051 1.00 0.00 C ATOM 528 O ALA A 36 7.526 -12.085 7.005 1.00 0.00 O ATOM 529 CB ALA A 36 10.210 -12.089 4.949 1.00 0.00 C ATOM 0 H ALA A 36 8.866 -11.602 2.948 1.00 0.00 H new ATOM 0 HA ALA A 36 8.484 -13.346 5.074 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.599 -12.386 5.923 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.672 -12.699 4.173 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.441 -11.039 4.771 1.00 0.00 H new ATOM 535 N ARG A 37 8.066 -10.179 5.936 1.00 0.00 N ATOM 536 CA ARG A 37 7.472 -9.315 6.949 1.00 0.00 C ATOM 537 C ARG A 37 6.073 -8.870 6.531 1.00 0.00 C ATOM 538 O ARG A 37 5.444 -8.055 7.205 1.00 0.00 O ATOM 539 CB ARG A 37 8.357 -8.090 7.187 1.00 0.00 C ATOM 540 CG ARG A 37 9.643 -8.405 7.934 1.00 0.00 C ATOM 541 CD ARG A 37 9.361 -8.926 9.335 1.00 0.00 C ATOM 542 NE ARG A 37 9.177 -10.375 9.353 1.00 0.00 N ATOM 543 CZ ARG A 37 9.328 -11.121 10.441 1.00 0.00 C ATOM 544 NH1 ARG A 37 9.662 -10.558 11.594 1.00 0.00 N ATOM 545 NH2 ARG A 37 9.143 -12.434 10.378 1.00 0.00 N ATOM 0 H ARG A 37 8.489 -9.682 5.152 1.00 0.00 H new ATOM 0 HA ARG A 37 7.393 -9.884 7.875 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.606 -7.639 6.226 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.792 -7.348 7.750 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.216 -9.147 7.377 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.258 -7.507 7.996 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.186 -8.657 9.995 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.467 -8.442 9.729 1.00 0.00 H new ATOM 0 HE ARG A 37 8.918 -10.839 8.482 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.804 -9.549 11.647 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.777 -11.134 12.428 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.885 -12.871 9.493 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.259 -13.006 11.214 1.00 0.00 H new ATOM 559 N GLU A 38 5.593 -9.413 5.416 1.00 0.00 N ATOM 560 CA GLU A 38 4.270 -9.070 4.909 1.00 0.00 C ATOM 561 C GLU A 38 4.085 -7.557 4.848 1.00 0.00 C ATOM 562 O GLU A 38 3.087 -7.022 5.330 1.00 0.00 O ATOM 563 CB GLU A 38 3.185 -9.692 5.791 1.00 0.00 C ATOM 564 CG GLU A 38 3.203 -11.211 5.798 1.00 0.00 C ATOM 565 CD GLU A 38 2.680 -11.795 7.097 1.00 0.00 C ATOM 566 OE1 GLU A 38 1.475 -11.629 7.379 1.00 0.00 O ATOM 567 OE2 GLU A 38 3.477 -12.417 7.830 1.00 0.00 O ATOM 0 H GLU A 38 6.100 -10.091 4.848 1.00 0.00 H new ATOM 0 HA GLU A 38 4.182 -9.470 3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.308 -9.331 6.812 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.209 -9.350 5.447 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.600 -11.582 4.969 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.222 -11.559 5.632 1.00 0.00 H new ATOM 574 N VAL A 39 5.056 -6.872 4.251 1.00 0.00 N ATOM 575 CA VAL A 39 5.001 -5.420 4.125 1.00 0.00 C ATOM 576 C VAL A 39 5.183 -4.987 2.675 1.00 0.00 C ATOM 577 O VAL A 39 5.342 -5.821 1.782 1.00 0.00 O ATOM 578 CB VAL A 39 6.079 -4.741 4.991 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.252 -5.483 6.308 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.397 -4.664 4.236 1.00 0.00 C ATOM 0 H VAL A 39 5.890 -7.299 3.847 1.00 0.00 H new ATOM 0 HA VAL A 39 4.016 -5.109 4.473 1.00 0.00 H new ATOM 0 HB VAL A 39 5.754 -3.725 5.214 1.00 0.00 H new ATOM 0 HG11 VAL A 39 7.017 -4.989 6.906 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.308 -5.481 6.853 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.554 -6.511 6.109 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.147 -4.182 4.862 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.730 -5.670 3.981 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.260 -4.085 3.323 1.00 0.00 H new ATOM 590 N CYS A 40 5.158 -3.679 2.446 1.00 0.00 N ATOM 591 CA CYS A 40 5.320 -3.134 1.103 1.00 0.00 C ATOM 592 C CYS A 40 5.941 -1.742 1.152 1.00 0.00 C ATOM 593 O CYS A 40 5.378 -0.819 1.742 1.00 0.00 O ATOM 594 CB CYS A 40 3.969 -3.077 0.387 1.00 0.00 C ATOM 595 SG CYS A 40 3.190 -4.692 0.154 1.00 0.00 S ATOM 0 H CYS A 40 5.027 -2.976 3.173 1.00 0.00 H new ATOM 0 HA CYS A 40 5.990 -3.792 0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.294 -2.439 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.105 -2.607 -0.587 1.00 0.00 H new ATOM 0 HG CYS A 40 3.005 -5.255 1.311 1.00 0.00 H new ATOM 601 N LEU A 41 7.107 -1.598 0.531 1.00 0.00 N ATOM 602 CA LEU A 41 7.807 -0.318 0.505 1.00 0.00 C ATOM 603 C LEU A 41 7.089 0.677 -0.402 1.00 0.00 C ATOM 604 O LEU A 41 7.074 0.521 -1.623 1.00 0.00 O ATOM 605 CB LEU A 41 9.247 -0.513 0.028 1.00 0.00 C ATOM 606 CG LEU A 41 10.223 0.616 0.363 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.885 0.367 1.710 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.272 0.756 -0.730 1.00 0.00 C ATOM 0 H LEU A 41 7.587 -2.351 0.039 1.00 0.00 H new ATOM 0 HA LEU A 41 7.817 0.084 1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.630 -1.438 0.460 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.235 -0.647 -1.054 1.00 0.00 H new ATOM 0 HG LEU A 41 9.663 1.549 0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.576 1.180 1.932 1.00 0.00 H new ATOM 0 HD12 LEU A 41 10.122 0.317 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.432 -0.575 1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.958 1.564 -0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.828 -0.177 -0.822 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.782 0.981 -1.677 1.00 0.00 H new ATOM 620 N VAL A 42 6.497 1.701 0.204 1.00 0.00 N ATOM 621 CA VAL A 42 5.781 2.724 -0.548 1.00 0.00 C ATOM 622 C VAL A 42 6.463 4.081 -0.419 1.00 0.00 C ATOM 623 O VAL A 42 6.993 4.421 0.639 1.00 0.00 O ATOM 624 CB VAL A 42 4.320 2.849 -0.075 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.554 3.823 -0.958 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.646 1.485 -0.062 1.00 0.00 C ATOM 0 H VAL A 42 6.499 1.844 1.214 1.00 0.00 H new ATOM 0 HA VAL A 42 5.792 2.414 -1.593 1.00 0.00 H new ATOM 0 HB VAL A 42 4.318 3.240 0.943 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.524 3.898 -0.609 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.026 4.805 -0.911 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.563 3.465 -1.987 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.615 1.592 0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.658 1.064 -1.067 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.182 0.821 0.616 1.00 0.00 H new ATOM 636 N GLN A 43 6.446 4.852 -1.501 1.00 0.00 N ATOM 637 CA GLN A 43 7.064 6.173 -1.508 1.00 0.00 C ATOM 638 C GLN A 43 6.006 7.269 -1.441 1.00 0.00 C ATOM 639 O GLN A 43 4.939 7.154 -2.044 1.00 0.00 O ATOM 640 CB GLN A 43 7.922 6.351 -2.761 1.00 0.00 C ATOM 641 CG GLN A 43 8.331 7.792 -3.019 1.00 0.00 C ATOM 642 CD GLN A 43 8.882 8.002 -4.415 1.00 0.00 C ATOM 643 OE1 GLN A 43 10.049 7.716 -4.684 1.00 0.00 O ATOM 644 NE2 GLN A 43 8.044 8.505 -5.314 1.00 0.00 N ATOM 0 H GLN A 43 6.011 4.585 -2.384 1.00 0.00 H new ATOM 0 HA GLN A 43 7.700 6.254 -0.627 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.819 5.739 -2.667 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.371 5.978 -3.624 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.469 8.442 -2.871 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.083 8.089 -2.288 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.085 8.728 -5.048 1.00 0.00 H new ATOM 0 HE22 GLN A 43 8.360 8.668 -6.270 1.00 0.00 H new ATOM 653 N PHE A 44 6.309 8.332 -0.703 1.00 0.00 N ATOM 654 CA PHE A 44 5.383 9.449 -0.555 1.00 0.00 C ATOM 655 C PHE A 44 5.812 10.629 -1.422 1.00 0.00 C ATOM 656 O PHE A 44 6.959 10.704 -1.862 1.00 0.00 O ATOM 657 CB PHE A 44 5.301 9.882 0.910 1.00 0.00 C ATOM 658 CG PHE A 44 4.990 8.753 1.852 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.961 7.867 1.575 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.726 8.579 3.012 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.672 6.829 2.441 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.442 7.542 3.881 1.00 0.00 C ATOM 663 CZ PHE A 44 4.414 6.665 3.594 1.00 0.00 C ATOM 0 H PHE A 44 7.188 8.443 -0.198 1.00 0.00 H new ATOM 0 HA PHE A 44 4.398 9.117 -0.884 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.248 10.336 1.200 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.535 10.651 1.011 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.379 7.989 0.673 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.531 9.261 3.240 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.866 6.146 2.216 1.00 0.00 H new ATOM 0 HE2 PHE A 44 6.023 7.418 4.783 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.191 5.853 4.270 1.00 0.00 H new ATOM 673 N GLU A 45 4.882 11.548 -1.664 1.00 0.00 N ATOM 674 CA GLU A 45 5.164 12.723 -2.479 1.00 0.00 C ATOM 675 C GLU A 45 6.427 13.430 -1.996 1.00 0.00 C ATOM 676 O GLU A 45 7.080 14.145 -2.757 1.00 0.00 O ATOM 677 CB GLU A 45 3.979 13.691 -2.445 1.00 0.00 C ATOM 678 CG GLU A 45 2.650 13.038 -2.784 1.00 0.00 C ATOM 679 CD GLU A 45 1.552 14.051 -3.045 1.00 0.00 C ATOM 680 OE1 GLU A 45 0.933 14.522 -2.069 1.00 0.00 O ATOM 681 OE2 GLU A 45 1.313 14.374 -4.228 1.00 0.00 O ATOM 0 H GLU A 45 3.928 11.501 -1.307 1.00 0.00 H new ATOM 0 HA GLU A 45 5.324 12.392 -3.505 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.913 14.136 -1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.164 14.504 -3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.774 12.407 -3.664 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.350 12.386 -1.964 1.00 0.00 H new ATOM 688 N ASP A 46 6.764 13.226 -0.728 1.00 0.00 N ATOM 689 CA ASP A 46 7.948 13.843 -0.142 1.00 0.00 C ATOM 690 C ASP A 46 9.154 12.914 -0.250 1.00 0.00 C ATOM 691 O ASP A 46 9.905 12.742 0.710 1.00 0.00 O ATOM 692 CB ASP A 46 7.693 14.199 1.323 1.00 0.00 C ATOM 693 CG ASP A 46 8.929 14.744 2.011 1.00 0.00 C ATOM 694 OD1 ASP A 46 9.517 15.715 1.491 1.00 0.00 O ATOM 695 OD2 ASP A 46 9.309 14.199 3.068 1.00 0.00 O ATOM 0 H ASP A 46 6.234 12.638 -0.085 1.00 0.00 H new ATOM 0 HA ASP A 46 8.164 14.756 -0.697 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.894 14.938 1.380 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.346 13.312 1.854 1.00 0.00 H new ATOM 700 N ASP A 47 9.332 12.318 -1.424 1.00 0.00 N ATOM 701 CA ASP A 47 10.447 11.407 -1.657 1.00 0.00 C ATOM 702 C ASP A 47 10.720 10.555 -0.422 1.00 0.00 C ATOM 703 O ASP A 47 11.847 10.116 -0.196 1.00 0.00 O ATOM 704 CB ASP A 47 11.703 12.192 -2.039 1.00 0.00 C ATOM 705 CG ASP A 47 11.620 12.774 -3.436 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.117 13.909 -3.577 1.00 0.00 O ATOM 707 OD2 ASP A 47 12.057 12.095 -4.389 1.00 0.00 O ATOM 0 H ASP A 47 8.719 12.449 -2.229 1.00 0.00 H new ATOM 0 HA ASP A 47 10.178 10.745 -2.480 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.856 12.998 -1.321 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.572 11.537 -1.973 1.00 0.00 H new ATOM 712 N SER A 48 9.680 10.326 0.374 1.00 0.00 N ATOM 713 CA SER A 48 9.809 9.530 1.589 1.00 0.00 C ATOM 714 C SER A 48 9.469 8.068 1.320 1.00 0.00 C ATOM 715 O SER A 48 8.298 7.693 1.264 1.00 0.00 O ATOM 716 CB SER A 48 8.897 10.084 2.686 1.00 0.00 C ATOM 717 OG SER A 48 9.473 11.224 3.301 1.00 0.00 O ATOM 0 H SER A 48 8.740 10.680 0.199 1.00 0.00 H new ATOM 0 HA SER A 48 10.845 9.588 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.929 10.347 2.260 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.717 9.314 3.436 1.00 0.00 H new ATOM 0 HG SER A 48 9.618 11.921 2.628 1.00 0.00 H new ATOM 723 N GLN A 49 10.501 7.248 1.153 1.00 0.00 N ATOM 724 CA GLN A 49 10.312 5.826 0.888 1.00 0.00 C ATOM 725 C GLN A 49 10.566 5.000 2.145 1.00 0.00 C ATOM 726 O GLN A 49 11.673 4.996 2.684 1.00 0.00 O ATOM 727 CB GLN A 49 11.242 5.367 -0.235 1.00 0.00 C ATOM 728 CG GLN A 49 11.439 6.407 -1.326 1.00 0.00 C ATOM 729 CD GLN A 49 12.551 6.040 -2.289 1.00 0.00 C ATOM 730 OE1 GLN A 49 13.099 4.939 -2.232 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.890 6.963 -3.181 1.00 0.00 N ATOM 0 H GLN A 49 11.476 7.543 1.196 1.00 0.00 H new ATOM 0 HA GLN A 49 9.278 5.674 0.578 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.212 5.111 0.190 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.839 4.457 -0.680 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.508 6.527 -1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.663 7.370 -0.868 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.409 7.862 -3.192 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.631 6.773 -3.855 1.00 0.00 H new ATOM 740 N PHE A 50 9.534 4.301 2.607 1.00 0.00 N ATOM 741 CA PHE A 50 9.645 3.472 3.801 1.00 0.00 C ATOM 742 C PHE A 50 8.881 2.163 3.627 1.00 0.00 C ATOM 743 O PHE A 50 8.238 1.937 2.601 1.00 0.00 O ATOM 744 CB PHE A 50 9.116 4.227 5.023 1.00 0.00 C ATOM 745 CG PHE A 50 9.739 3.785 6.316 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.035 4.155 6.638 1.00 0.00 C ATOM 747 CD2 PHE A 50 9.029 3.000 7.210 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.611 3.749 7.827 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.599 2.591 8.401 1.00 0.00 C ATOM 750 CZ PHE A 50 10.892 2.967 8.710 1.00 0.00 C ATOM 0 H PHE A 50 8.611 4.292 2.172 1.00 0.00 H new ATOM 0 HA PHE A 50 10.699 3.239 3.955 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.297 5.293 4.888 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.036 4.092 5.084 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.601 4.768 5.952 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.018 2.704 6.973 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.622 4.043 8.066 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.035 1.979 9.089 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.340 2.650 9.640 1.00 0.00 H new ATOM 760 N LEU A 51 8.955 1.303 4.637 1.00 0.00 N ATOM 761 CA LEU A 51 8.271 0.016 4.597 1.00 0.00 C ATOM 762 C LEU A 51 6.877 0.121 5.208 1.00 0.00 C ATOM 763 O LEU A 51 6.729 0.305 6.416 1.00 0.00 O ATOM 764 CB LEU A 51 9.088 -1.042 5.342 1.00 0.00 C ATOM 765 CG LEU A 51 10.233 -1.681 4.556 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.175 -2.422 5.492 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.688 -2.622 3.491 1.00 0.00 C ATOM 0 H LEU A 51 9.482 1.474 5.493 1.00 0.00 H new ATOM 0 HA LEU A 51 8.169 -0.281 3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.501 -0.586 6.242 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.411 -1.832 5.667 1.00 0.00 H new ATOM 0 HG LEU A 51 10.795 -0.889 4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 51 11.984 -2.870 4.915 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.591 -1.723 6.217 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.626 -3.205 6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.517 -3.068 2.941 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.102 -3.409 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.054 -2.064 2.802 1.00 0.00 H new ATOM 779 N VAL A 52 5.856 0.000 4.365 1.00 0.00 N ATOM 780 CA VAL A 52 4.474 0.078 4.822 1.00 0.00 C ATOM 781 C VAL A 52 3.833 -1.305 4.873 1.00 0.00 C ATOM 782 O VAL A 52 3.740 -1.996 3.857 1.00 0.00 O ATOM 783 CB VAL A 52 3.631 0.988 3.909 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.228 1.157 4.471 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.310 2.338 3.732 1.00 0.00 C ATOM 0 H VAL A 52 5.960 -0.152 3.362 1.00 0.00 H new ATOM 0 HA VAL A 52 4.496 0.503 5.826 1.00 0.00 H new ATOM 0 HB VAL A 52 3.549 0.516 2.930 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.648 1.803 3.812 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.745 0.183 4.542 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.285 1.607 5.462 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.702 2.969 3.084 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.424 2.818 4.704 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.292 2.195 3.281 1.00 0.00 H new ATOM 795 N LEU A 53 3.392 -1.703 6.061 1.00 0.00 N ATOM 796 CA LEU A 53 2.759 -3.004 6.245 1.00 0.00 C ATOM 797 C LEU A 53 1.668 -3.231 5.204 1.00 0.00 C ATOM 798 O LEU A 53 1.248 -2.299 4.517 1.00 0.00 O ATOM 799 CB LEU A 53 2.167 -3.111 7.652 1.00 0.00 C ATOM 800 CG LEU A 53 3.168 -3.062 8.806 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.443 -2.944 10.137 1.00 0.00 C ATOM 802 CD2 LEU A 53 4.060 -4.295 8.791 1.00 0.00 C ATOM 0 H LEU A 53 3.461 -1.144 6.911 1.00 0.00 H new ATOM 0 HA LEU A 53 3.522 -3.772 6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.449 -2.301 7.785 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.610 -4.045 7.720 1.00 0.00 H new ATOM 0 HG LEU A 53 3.797 -2.181 8.678 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.172 -2.911 10.947 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.847 -2.031 10.147 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.789 -3.806 10.273 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.766 -4.243 9.619 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.446 -5.190 8.893 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.608 -4.337 7.849 1.00 0.00 H new ATOM 814 N TRP A 54 1.212 -4.473 5.093 1.00 0.00 N ATOM 815 CA TRP A 54 0.167 -4.822 4.137 1.00 0.00 C ATOM 816 C TRP A 54 -1.188 -4.292 4.593 1.00 0.00 C ATOM 817 O TRP A 54 -1.969 -3.783 3.790 1.00 0.00 O ATOM 818 CB TRP A 54 0.100 -6.339 3.954 1.00 0.00 C ATOM 819 CG TRP A 54 1.180 -6.879 3.066 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.277 -6.206 2.609 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.265 -8.203 2.528 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.039 -7.033 1.818 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.440 -8.263 1.754 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.464 -9.344 2.626 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.830 -9.419 1.082 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.853 -10.490 1.959 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.028 -10.521 1.196 1.00 0.00 C ATOM 0 H TRP A 54 1.549 -5.256 5.653 1.00 0.00 H new ATOM 0 HA TRP A 54 0.414 -4.359 3.182 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.169 -6.819 4.930 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.871 -6.605 3.536 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.511 -5.176 2.835 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.909 -6.773 1.354 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.443 -9.330 3.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.734 -9.444 0.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.241 -11.377 2.027 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.306 -11.433 0.688 1.00 0.00 H new ATOM 838 N LYS A 55 -1.460 -4.414 5.888 1.00 0.00 N ATOM 839 CA LYS A 55 -2.721 -3.946 6.452 1.00 0.00 C ATOM 840 C LYS A 55 -2.787 -2.422 6.445 1.00 0.00 C ATOM 841 O LYS A 55 -3.810 -1.838 6.087 1.00 0.00 O ATOM 842 CB LYS A 55 -2.888 -4.467 7.881 1.00 0.00 C ATOM 843 CG LYS A 55 -1.806 -3.990 8.834 1.00 0.00 C ATOM 844 CD LYS A 55 -2.097 -4.410 10.265 1.00 0.00 C ATOM 845 CE LYS A 55 -0.943 -4.064 11.193 1.00 0.00 C ATOM 846 NZ LYS A 55 0.050 -5.171 11.280 1.00 0.00 N ATOM 0 H LYS A 55 -0.824 -4.833 6.567 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.532 -4.331 5.834 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.860 -4.153 8.262 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.890 -5.557 7.863 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.843 -4.395 8.524 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.727 -2.904 8.782 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.005 -3.917 10.612 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.284 -5.483 10.299 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.449 -3.160 10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.330 -3.844 12.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.821 -4.896 11.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.415 -6.027 11.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.439 -5.364 10.335 1.00 0.00 H new ATOM 860 N ASP A 56 -1.691 -1.785 6.841 1.00 0.00 N ATOM 861 CA ASP A 56 -1.625 -0.328 6.877 1.00 0.00 C ATOM 862 C ASP A 56 -1.974 0.266 5.516 1.00 0.00 C ATOM 863 O ASP A 56 -2.454 1.396 5.427 1.00 0.00 O ATOM 864 CB ASP A 56 -0.229 0.129 7.304 1.00 0.00 C ATOM 865 CG ASP A 56 0.131 -0.338 8.701 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.785 -0.743 9.446 1.00 0.00 O ATOM 867 OD2 ASP A 56 1.330 -0.299 9.048 1.00 0.00 O ATOM 0 H ASP A 56 -0.836 -2.254 7.142 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.354 0.027 7.605 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.507 -0.252 6.596 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.178 1.217 7.263 1.00 0.00 H new ATOM 872 N ILE A 57 -1.729 -0.503 4.461 1.00 0.00 N ATOM 873 CA ILE A 57 -2.018 -0.052 3.105 1.00 0.00 C ATOM 874 C ILE A 57 -3.498 -0.215 2.775 1.00 0.00 C ATOM 875 O ILE A 57 -4.162 -1.116 3.286 1.00 0.00 O ATOM 876 CB ILE A 57 -1.183 -0.823 2.065 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.306 -0.531 2.256 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.624 -0.458 0.656 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.204 -1.679 1.851 1.00 0.00 C ATOM 0 H ILE A 57 -1.331 -1.441 4.519 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.753 1.004 3.061 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.345 -1.891 2.210 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.573 0.351 1.674 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.489 -0.289 3.303 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.025 -1.011 -0.067 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.676 -0.713 0.526 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.488 0.612 0.498 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.245 -1.401 2.013 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.965 -2.557 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.050 -1.907 0.796 1.00 0.00 H new ATOM 891 N SER A 58 -4.007 0.662 1.916 1.00 0.00 N ATOM 892 CA SER A 58 -5.409 0.617 1.518 1.00 0.00 C ATOM 893 C SER A 58 -5.544 0.627 -0.001 1.00 0.00 C ATOM 894 O SER A 58 -4.775 1.273 -0.714 1.00 0.00 O ATOM 895 CB SER A 58 -6.169 1.803 2.117 1.00 0.00 C ATOM 896 OG SER A 58 -6.385 1.622 3.505 1.00 0.00 O ATOM 0 H SER A 58 -3.469 1.412 1.482 1.00 0.00 H new ATOM 0 HA SER A 58 -5.839 -0.310 1.897 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.606 2.721 1.950 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.126 1.919 1.609 1.00 0.00 H new ATOM 0 HG SER A 58 -7.213 2.074 3.769 1.00 0.00 H new ATOM 902 N PRO A 59 -6.544 -0.107 -0.510 1.00 0.00 N ATOM 903 CA PRO A 59 -6.804 -0.200 -1.950 1.00 0.00 C ATOM 904 C PRO A 59 -7.338 1.106 -2.528 1.00 0.00 C ATOM 905 O PRO A 59 -8.361 1.622 -2.080 1.00 0.00 O ATOM 906 CB PRO A 59 -7.864 -1.300 -2.049 1.00 0.00 C ATOM 907 CG PRO A 59 -8.549 -1.287 -0.726 1.00 0.00 C ATOM 908 CD PRO A 59 -7.499 -0.903 0.280 1.00 0.00 C ATOM 0 HA PRO A 59 -5.896 -0.411 -2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.565 -1.102 -2.860 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.410 -2.270 -2.250 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.374 -0.574 -0.721 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.971 -2.265 -0.495 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.922 -0.324 1.101 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.024 -1.780 0.720 1.00 0.00 H new