USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 352 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 35 CYS SG : rot 130:sc= 0.888 USER MOD Set 1.2: A 38 CYS SG : rot 112:sc= -0.999 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 0.0447 K(o=-1,f=-1.6) USER MOD Set 1.4: A 55 HIS : no HD1:sc= -0.934 K(o=-1,f=-3.3) USER MOD Set 2.1: A 44 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 47 THR OG1 : rot -100:sc= -0.732 USER MOD Set 3.1: A 6 CYS SG : rot 178:sc= -0.536 USER MOD Set 3.2: A 9 CYS SG : rot 152:sc= 0.161 USER MOD Set 3.3: A 22 HIS : no HE2:sc= 0.28 K(o=-0.095,f=-1.2) USER MOD Set 3.4: A 26 HIS : no HE2:sc= 0 X(o=-0.095,f=-0.22) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 10 SER OG : rot -3:sc= 0.159 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.398 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 24 GLN : amide:sc= -1.83! K(o=-1.8!,f=-0.13) USER MOD Single : A 25 THR OG1 : rot -70:sc= 1.29 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl -166:sc= 0 (180deg=-0.308) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0134 USER MOD ----------------------------------------------------------------- ATOM 56 N LYS A 5 -2.563 16.071 6.339 1.00 0.00 N ATOM 57 CA LYS A 5 -1.668 15.407 7.311 1.00 0.00 C ATOM 58 C LYS A 5 -1.355 13.975 6.847 1.00 0.00 C ATOM 59 O LYS A 5 -2.275 13.199 6.561 1.00 0.00 O ATOM 60 CB LYS A 5 -2.317 15.367 8.723 1.00 0.00 C ATOM 61 CG LYS A 5 -1.471 14.635 9.802 1.00 0.00 C ATOM 62 CD LYS A 5 -2.224 14.443 11.143 1.00 0.00 C ATOM 63 CE LYS A 5 -2.610 15.771 11.826 1.00 0.00 C ATOM 64 NZ LYS A 5 -3.297 15.553 13.130 1.00 0.00 N1+ ATOM 0 HA LYS A 5 -0.743 15.981 7.368 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.499 16.389 9.054 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.289 14.879 8.648 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.171 13.660 9.419 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.557 15.201 9.984 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.127 13.860 10.963 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -1.599 13.862 11.822 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.713 16.370 11.985 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.262 16.342 11.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.538 16.472 13.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.167 15.004 12.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.667 15.031 13.772 1.00 0.00 H new ATOM 78 N CYS A 6 -0.063 13.627 6.751 1.00 0.00 N ATOM 79 CA CYS A 6 0.361 12.240 6.516 1.00 0.00 C ATOM 80 C CYS A 6 0.483 11.527 7.866 1.00 0.00 C ATOM 81 O CYS A 6 1.562 11.537 8.438 1.00 0.00 O ATOM 82 CB CYS A 6 1.699 12.182 5.748 1.00 0.00 C ATOM 83 SG CYS A 6 2.360 10.500 5.504 1.00 0.00 S ATOM 0 H CYS A 6 0.708 14.290 6.833 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.385 11.740 5.899 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.564 12.650 4.773 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.438 12.774 6.287 1.00 0.00 H new ATOM 0 HG CYS A 6 3.456 10.561 4.807 1.00 0.00 H new ATOM 88 N ASN A 7 -0.658 10.964 8.349 1.00 0.00 N ATOM 89 CA ASN A 7 -0.841 10.252 9.663 1.00 0.00 C ATOM 90 C ASN A 7 0.460 9.913 10.440 1.00 0.00 C ATOM 91 O ASN A 7 0.712 10.467 11.522 1.00 0.00 O ATOM 92 CB ASN A 7 -1.675 8.960 9.411 1.00 0.00 C ATOM 93 CG ASN A 7 -1.909 8.118 10.673 1.00 0.00 C ATOM 94 OD1 ASN A 7 -1.145 7.197 10.971 1.00 0.00 O ATOM 95 ND2 ASN A 7 -2.961 8.429 11.423 1.00 0.00 N ATOM 0 H ASN A 7 -1.525 10.991 7.812 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.359 10.954 10.316 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.640 9.238 8.987 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.165 8.349 8.667 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.156 7.900 12.273 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.574 9.197 11.149 1.00 0.00 H new ATOM 102 N VAL A 8 1.285 9.032 9.839 1.00 0.00 N ATOM 103 CA VAL A 8 2.521 8.506 10.451 1.00 0.00 C ATOM 104 C VAL A 8 3.558 9.630 10.678 1.00 0.00 C ATOM 105 O VAL A 8 4.047 9.813 11.794 1.00 0.00 O ATOM 106 CB VAL A 8 3.140 7.370 9.554 1.00 0.00 C ATOM 107 CG1 VAL A 8 4.375 6.719 10.212 1.00 0.00 C ATOM 108 CG2 VAL A 8 2.076 6.301 9.206 1.00 0.00 C ATOM 0 H VAL A 8 1.109 8.662 8.905 1.00 0.00 H new ATOM 0 HA VAL A 8 2.258 8.087 11.422 1.00 0.00 H new ATOM 0 HB VAL A 8 3.476 7.839 8.629 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.768 5.941 9.557 1.00 0.00 H new ATOM 0 HG12 VAL A 8 5.141 7.477 10.377 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.089 6.279 11.167 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.527 5.527 8.586 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.695 5.854 10.124 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.255 6.768 8.662 1.00 0.00 H new ATOM 118 N CYS A 9 3.872 10.364 9.593 1.00 0.00 N ATOM 119 CA CYS A 9 4.781 11.532 9.624 1.00 0.00 C ATOM 120 C CYS A 9 4.284 12.617 10.594 1.00 0.00 C ATOM 121 O CYS A 9 5.075 13.197 11.339 1.00 0.00 O ATOM 122 CB CYS A 9 4.917 12.156 8.212 1.00 0.00 C ATOM 123 SG CYS A 9 5.857 11.168 7.019 1.00 0.00 S ATOM 0 H CYS A 9 3.501 10.164 8.664 1.00 0.00 H new ATOM 0 HA CYS A 9 5.749 11.168 9.968 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.918 12.328 7.810 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.394 13.131 8.308 1.00 0.00 H new ATOM 0 HG CYS A 9 5.432 11.420 5.816 1.00 0.00 H new ATOM 128 N SER A 10 2.954 12.872 10.543 1.00 0.00 N ATOM 129 CA SER A 10 2.265 13.979 11.248 1.00 0.00 C ATOM 130 C SER A 10 2.677 15.361 10.665 1.00 0.00 C ATOM 131 O SER A 10 2.447 16.398 11.283 1.00 0.00 O ATOM 132 CB SER A 10 2.496 13.900 12.785 1.00 0.00 C ATOM 133 OG SER A 10 2.077 12.637 13.303 1.00 0.00 O ATOM 0 H SER A 10 2.314 12.297 9.995 1.00 0.00 H new ATOM 0 HA SER A 10 1.194 13.868 11.081 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.552 14.055 13.006 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.946 14.700 13.280 1.00 0.00 H new ATOM 0 HG SER A 10 1.688 12.100 12.581 1.00 0.00 H new ATOM 139 N ARG A 11 3.295 15.352 9.466 1.00 0.00 N ATOM 140 CA ARG A 11 3.716 16.547 8.730 1.00 0.00 C ATOM 141 C ARG A 11 2.935 16.611 7.382 1.00 0.00 C ATOM 142 O ARG A 11 2.180 15.683 7.056 1.00 0.00 O ATOM 143 CB ARG A 11 5.265 16.453 8.571 1.00 0.00 C ATOM 144 CG ARG A 11 5.962 17.658 7.932 1.00 0.00 C ATOM 145 CD ARG A 11 5.685 18.995 8.644 1.00 0.00 C ATOM 146 NE ARG A 11 6.210 19.048 10.023 1.00 0.00 N ATOM 147 CZ ARG A 11 6.287 20.165 10.769 1.00 0.00 C ATOM 148 NH1 ARG A 11 5.830 21.328 10.312 1.00 0.00 N1+ ATOM 149 NH2 ARG A 11 6.810 20.105 11.980 1.00 0.00 N ATOM 0 H ARG A 11 3.518 14.486 8.975 1.00 0.00 H new ATOM 0 HA ARG A 11 3.488 17.478 9.248 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.700 16.291 9.557 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.493 15.571 7.973 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.037 17.479 7.923 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.644 17.739 6.893 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.127 19.805 8.064 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.609 19.170 8.666 1.00 0.00 H new ATOM 0 HE ARG A 11 6.537 18.176 10.439 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.413 21.382 9.383 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.896 22.165 10.891 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.152 19.216 12.344 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.872 20.948 12.551 1.00 0.00 H new ATOM 163 N THR A 12 3.142 17.686 6.593 1.00 0.00 N ATOM 164 CA THR A 12 2.375 17.968 5.372 1.00 0.00 C ATOM 165 C THR A 12 3.327 18.345 4.210 1.00 0.00 C ATOM 166 O THR A 12 4.451 18.813 4.442 1.00 0.00 O ATOM 167 CB THR A 12 1.341 19.126 5.609 1.00 0.00 C ATOM 168 OG1 THR A 12 0.499 19.270 4.461 1.00 0.00 O ATOM 169 CG2 THR A 12 2.022 20.473 5.910 1.00 0.00 C ATOM 0 H THR A 12 3.855 18.387 6.792 1.00 0.00 H new ATOM 0 HA THR A 12 1.827 17.064 5.107 1.00 0.00 H new ATOM 0 HB THR A 12 0.750 18.851 6.483 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.145 19.993 4.616 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.262 21.238 6.066 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.632 20.380 6.808 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.655 20.756 5.069 1.00 0.00 H new ATOM 177 N PHE A 13 2.866 18.107 2.974 1.00 0.00 N ATOM 178 CA PHE A 13 3.544 18.530 1.723 1.00 0.00 C ATOM 179 C PHE A 13 2.863 19.788 1.182 1.00 0.00 C ATOM 180 O PHE A 13 1.657 19.967 1.390 1.00 0.00 O ATOM 181 CB PHE A 13 3.512 17.379 0.658 1.00 0.00 C ATOM 182 CG PHE A 13 4.730 16.449 0.689 1.00 0.00 C ATOM 183 CD1 PHE A 13 5.045 15.715 1.832 1.00 0.00 C ATOM 184 CD2 PHE A 13 5.567 16.322 -0.421 1.00 0.00 C ATOM 185 CE1 PHE A 13 6.148 14.885 1.861 1.00 0.00 C ATOM 186 CE2 PHE A 13 6.667 15.491 -0.391 1.00 0.00 C ATOM 187 CZ PHE A 13 6.958 14.771 0.747 1.00 0.00 C ATOM 0 H PHE A 13 1.994 17.605 2.804 1.00 0.00 H new ATOM 0 HA PHE A 13 4.589 18.752 1.938 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.612 16.783 0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.434 17.822 -0.335 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.417 15.797 2.707 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.350 16.884 -1.318 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.378 14.324 2.755 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.301 15.404 -1.261 1.00 0.00 H new ATOM 0 HZ PHE A 13 7.818 14.118 0.769 1.00 0.00 H new ATOM 197 N PHE A 14 3.649 20.652 0.497 1.00 0.00 N ATOM 198 CA PHE A 14 3.142 21.862 -0.187 1.00 0.00 C ATOM 199 C PHE A 14 1.986 21.552 -1.168 1.00 0.00 C ATOM 200 O PHE A 14 1.178 22.433 -1.468 1.00 0.00 O ATOM 201 CB PHE A 14 4.309 22.591 -0.909 1.00 0.00 C ATOM 202 CG PHE A 14 3.936 23.964 -1.483 1.00 0.00 C ATOM 203 CD1 PHE A 14 3.730 25.056 -0.633 1.00 0.00 C ATOM 204 CD2 PHE A 14 3.787 24.162 -2.855 1.00 0.00 C ATOM 205 CE1 PHE A 14 3.376 26.293 -1.140 1.00 0.00 C ATOM 206 CE2 PHE A 14 3.435 25.400 -3.358 1.00 0.00 C ATOM 207 CZ PHE A 14 3.235 26.466 -2.502 1.00 0.00 C ATOM 0 H PHE A 14 4.657 20.527 0.404 1.00 0.00 H new ATOM 0 HA PHE A 14 2.726 22.520 0.576 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.134 22.715 -0.207 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.672 21.958 -1.719 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.849 24.931 0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.949 23.337 -3.533 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.210 27.124 -0.470 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.316 25.535 -4.423 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.968 27.434 -2.899 1.00 0.00 H new ATOM 217 N SER A 15 1.918 20.314 -1.671 1.00 0.00 N ATOM 218 CA SER A 15 0.729 19.805 -2.373 1.00 0.00 C ATOM 219 C SER A 15 0.040 18.754 -1.501 1.00 0.00 C ATOM 220 O SER A 15 0.702 17.894 -0.924 1.00 0.00 O ATOM 221 CB SER A 15 1.121 19.196 -3.730 1.00 0.00 C ATOM 222 OG SER A 15 0.009 18.614 -4.392 1.00 0.00 O ATOM 0 H SER A 15 2.679 19.639 -1.605 1.00 0.00 H new ATOM 0 HA SER A 15 0.043 20.631 -2.558 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.555 19.970 -4.363 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.890 18.439 -3.579 1.00 0.00 H new ATOM 0 HG SER A 15 0.298 18.240 -5.250 1.00 0.00 H new ATOM 228 N GLU A 16 -1.294 18.836 -1.413 1.00 0.00 N ATOM 229 CA GLU A 16 -2.118 17.856 -0.676 1.00 0.00 C ATOM 230 C GLU A 16 -2.323 16.591 -1.521 1.00 0.00 C ATOM 231 O GLU A 16 -2.452 15.499 -0.975 1.00 0.00 O ATOM 232 CB GLU A 16 -3.477 18.479 -0.250 1.00 0.00 C ATOM 233 CG GLU A 16 -4.258 19.140 -1.401 1.00 0.00 C ATOM 234 CD GLU A 16 -5.615 19.721 -0.985 1.00 0.00 C ATOM 235 OE1 GLU A 16 -5.641 20.760 -0.295 1.00 0.00 O ATOM 236 OE2 GLU A 16 -6.661 19.150 -1.356 1.00 0.00 O1- ATOM 0 H GLU A 16 -1.837 19.582 -1.849 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.589 17.574 0.235 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.097 17.701 0.195 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.295 19.223 0.525 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.649 19.937 -1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.416 18.403 -2.188 1.00 0.00 H new ATOM 243 N ASN A 17 -2.331 16.762 -2.860 1.00 0.00 N ATOM 244 CA ASN A 17 -2.331 15.635 -3.818 1.00 0.00 C ATOM 245 C ASN A 17 -0.964 14.929 -3.775 1.00 0.00 C ATOM 246 O ASN A 17 -0.880 13.706 -3.859 1.00 0.00 O ATOM 247 CB ASN A 17 -2.615 16.144 -5.256 1.00 0.00 C ATOM 248 CG ASN A 17 -2.692 15.034 -6.324 1.00 0.00 C ATOM 249 OD1 ASN A 17 -3.138 13.915 -6.062 1.00 0.00 O ATOM 250 ND2 ASN A 17 -2.249 15.340 -7.534 1.00 0.00 N ATOM 0 H ASN A 17 -2.338 17.679 -3.306 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.116 14.932 -3.538 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.556 16.694 -5.254 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.834 16.849 -5.539 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.272 14.642 -8.277 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.885 16.274 -7.723 1.00 0.00 H new ATOM 257 N GLY A 18 0.082 15.750 -3.602 1.00 0.00 N ATOM 258 CA GLY A 18 1.462 15.274 -3.498 1.00 0.00 C ATOM 259 C GLY A 18 1.745 14.613 -2.154 1.00 0.00 C ATOM 260 O GLY A 18 2.591 13.725 -2.072 1.00 0.00 O ATOM 0 H GLY A 18 -0.009 16.763 -3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.660 14.562 -4.299 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.145 16.112 -3.640 1.00 0.00 H new ATOM 264 N LEU A 19 1.036 15.068 -1.103 1.00 0.00 N ATOM 265 CA LEU A 19 1.059 14.457 0.237 1.00 0.00 C ATOM 266 C LEU A 19 0.419 13.061 0.206 1.00 0.00 C ATOM 267 O LEU A 19 0.980 12.121 0.752 1.00 0.00 O ATOM 268 CB LEU A 19 0.306 15.402 1.222 1.00 0.00 C ATOM 269 CG LEU A 19 0.347 15.081 2.761 1.00 0.00 C ATOM 270 CD1 LEU A 19 -0.632 13.958 3.178 1.00 0.00 C ATOM 271 CD2 LEU A 19 1.777 14.765 3.237 1.00 0.00 C ATOM 0 H LEU A 19 0.423 15.881 -1.163 1.00 0.00 H new ATOM 0 HA LEU A 19 2.088 14.331 0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.704 16.407 1.084 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.740 15.429 0.918 1.00 0.00 H new ATOM 0 HG LEU A 19 0.010 15.989 3.261 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.553 13.787 4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.652 14.254 2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.382 13.041 2.645 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.765 14.548 4.305 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.158 13.899 2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.421 15.624 3.048 1.00 0.00 H new ATOM 283 N ARG A 20 -0.785 12.979 -0.372 1.00 0.00 N ATOM 284 CA ARG A 20 -1.529 11.709 -0.547 1.00 0.00 C ATOM 285 C ARG A 20 -0.727 10.689 -1.375 1.00 0.00 C ATOM 286 O ARG A 20 -0.676 9.500 -1.048 1.00 0.00 O ATOM 287 CB ARG A 20 -2.889 11.987 -1.196 1.00 0.00 C ATOM 288 CG ARG A 20 -3.867 12.740 -0.274 1.00 0.00 C ATOM 289 CD ARG A 20 -5.245 12.876 -0.910 1.00 0.00 C ATOM 290 NE ARG A 20 -5.221 13.723 -2.125 1.00 0.00 N ATOM 291 CZ ARG A 20 -5.638 13.355 -3.348 1.00 0.00 C ATOM 292 NH1 ARG A 20 -6.041 12.120 -3.585 1.00 0.00 N1+ ATOM 293 NH2 ARG A 20 -5.644 14.231 -4.339 1.00 0.00 N ATOM 0 H ARG A 20 -1.281 13.793 -0.737 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.687 11.270 0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.737 12.570 -2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.340 11.041 -1.496 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.954 12.211 0.675 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.469 13.730 -0.051 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.624 11.887 -1.167 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.937 13.304 -0.185 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.855 14.670 -2.024 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.039 11.430 -2.834 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.355 11.856 -4.519 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.332 15.188 -4.176 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.961 13.949 -5.267 1.00 0.00 H new ATOM 307 N GLU A 21 -0.104 11.199 -2.442 1.00 0.00 N ATOM 308 CA GLU A 21 0.808 10.445 -3.308 1.00 0.00 C ATOM 309 C GLU A 21 2.018 9.914 -2.496 1.00 0.00 C ATOM 310 O GLU A 21 2.435 8.761 -2.651 1.00 0.00 O ATOM 311 CB GLU A 21 1.271 11.374 -4.452 1.00 0.00 C ATOM 312 CG GLU A 21 2.192 10.725 -5.499 1.00 0.00 C ATOM 313 CD GLU A 21 2.662 11.714 -6.576 1.00 0.00 C ATOM 314 OE1 GLU A 21 3.593 12.501 -6.299 1.00 0.00 O1- ATOM 315 OE2 GLU A 21 2.099 11.720 -7.693 1.00 0.00 O ATOM 0 H GLU A 21 -0.222 12.169 -2.734 1.00 0.00 H new ATOM 0 HA GLU A 21 0.295 9.579 -3.726 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.389 11.763 -4.961 1.00 0.00 H new ATOM 0 HB3 GLU A 21 1.790 12.228 -4.016 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.062 10.301 -4.997 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.665 9.899 -5.977 1.00 0.00 H new ATOM 322 N HIS A 22 2.543 10.790 -1.623 1.00 0.00 N ATOM 323 CA HIS A 22 3.663 10.492 -0.712 1.00 0.00 C ATOM 324 C HIS A 22 3.262 9.454 0.363 1.00 0.00 C ATOM 325 O HIS A 22 4.071 8.627 0.757 1.00 0.00 O ATOM 326 CB HIS A 22 4.159 11.828 -0.056 1.00 0.00 C ATOM 327 CG HIS A 22 4.809 11.675 1.293 1.00 0.00 C ATOM 328 ND1 HIS A 22 6.121 11.342 1.489 1.00 0.00 N ATOM 329 CD2 HIS A 22 4.251 11.726 2.526 1.00 0.00 C ATOM 330 CE1 HIS A 22 6.308 11.179 2.803 1.00 0.00 C ATOM 331 NE2 HIS A 22 5.191 11.389 3.488 1.00 0.00 N ATOM 0 H HIS A 22 2.195 11.744 -1.528 1.00 0.00 H new ATOM 0 HA HIS A 22 4.477 10.049 -1.285 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.869 12.305 -0.732 1.00 0.00 H new ATOM 0 HB3 HIS A 22 3.309 12.504 0.042 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.830 11.237 0.763 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.224 11.990 2.730 1.00 0.00 H new ATOM 0 HE1 HIS A 22 7.253 10.909 3.252 1.00 0.00 H new ATOM 339 N LEU A 23 2.032 9.549 0.865 1.00 0.00 N ATOM 340 CA LEU A 23 1.549 8.764 2.015 1.00 0.00 C ATOM 341 C LEU A 23 1.600 7.246 1.714 1.00 0.00 C ATOM 342 O LEU A 23 1.913 6.431 2.590 1.00 0.00 O ATOM 343 CB LEU A 23 0.114 9.270 2.353 1.00 0.00 C ATOM 344 CG LEU A 23 -0.464 8.931 3.769 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.546 9.953 4.180 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.038 7.501 3.833 1.00 0.00 C ATOM 0 H LEU A 23 1.328 10.181 0.484 1.00 0.00 H new ATOM 0 HA LEU A 23 2.191 8.905 2.884 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.105 10.354 2.238 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.569 8.865 1.606 1.00 0.00 H new ATOM 0 HG LEU A 23 0.367 8.989 4.472 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.932 9.697 5.166 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.111 10.952 4.209 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.360 9.933 3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.427 7.310 4.833 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.842 7.399 3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.250 6.782 3.607 1.00 0.00 H new ATOM 358 N GLN A 24 1.326 6.913 0.448 1.00 0.00 N ATOM 359 CA GLN A 24 1.307 5.533 -0.058 1.00 0.00 C ATOM 360 C GLN A 24 2.720 4.896 -0.107 1.00 0.00 C ATOM 361 O GLN A 24 2.824 3.674 -0.129 1.00 0.00 O ATOM 362 CB GLN A 24 0.659 5.533 -1.465 1.00 0.00 C ATOM 363 CG GLN A 24 -0.748 6.169 -1.504 1.00 0.00 C ATOM 364 CD GLN A 24 -1.285 6.358 -2.921 1.00 0.00 C ATOM 365 OE1 GLN A 24 -1.977 5.503 -3.467 1.00 0.00 O ATOM 366 NE2 GLN A 24 -0.955 7.480 -3.536 1.00 0.00 N ATOM 0 H GLN A 24 1.107 7.606 -0.268 1.00 0.00 H new ATOM 0 HA GLN A 24 0.722 4.923 0.630 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.310 6.071 -2.154 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.593 4.506 -1.824 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.439 5.541 -0.942 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.716 7.136 -1.003 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.379 8.173 -3.058 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.276 7.653 -4.488 1.00 0.00 H new ATOM 375 N THR A 25 3.794 5.729 -0.078 1.00 0.00 N ATOM 376 CA THR A 25 5.193 5.250 -0.195 1.00 0.00 C ATOM 377 C THR A 25 5.676 4.546 1.098 1.00 0.00 C ATOM 378 O THR A 25 6.748 3.926 1.105 1.00 0.00 O ATOM 379 CB THR A 25 6.194 6.402 -0.552 1.00 0.00 C ATOM 380 OG1 THR A 25 6.345 7.293 0.565 1.00 0.00 O ATOM 381 CG2 THR A 25 5.747 7.207 -1.792 1.00 0.00 C ATOM 0 H THR A 25 3.714 6.741 0.026 1.00 0.00 H new ATOM 0 HA THR A 25 5.184 4.530 -1.013 1.00 0.00 H new ATOM 0 HB THR A 25 7.148 5.931 -0.787 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.518 7.804 0.690 1.00 0.00 H new ATOM 0 HG21 THR A 25 6.474 7.993 -1.997 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.679 6.542 -2.653 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.772 7.656 -1.602 1.00 0.00 H new ATOM 389 N HIS A 26 4.870 4.619 2.180 1.00 0.00 N ATOM 390 CA HIS A 26 5.186 3.952 3.466 1.00 0.00 C ATOM 391 C HIS A 26 4.772 2.475 3.419 1.00 0.00 C ATOM 392 O HIS A 26 5.300 1.639 4.161 1.00 0.00 O ATOM 393 CB HIS A 26 4.500 4.682 4.645 1.00 0.00 C ATOM 394 CG HIS A 26 4.959 6.100 4.821 1.00 0.00 C ATOM 395 ND1 HIS A 26 6.283 6.453 4.929 1.00 0.00 N ATOM 396 CD2 HIS A 26 4.256 7.263 4.883 1.00 0.00 C ATOM 397 CE1 HIS A 26 6.346 7.776 5.049 1.00 0.00 C ATOM 398 NE2 HIS A 26 5.146 8.313 5.026 1.00 0.00 N ATOM 0 H HIS A 26 3.991 5.136 2.189 1.00 0.00 H new ATOM 0 HA HIS A 26 6.263 3.999 3.624 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.421 4.675 4.488 1.00 0.00 H new ATOM 0 HB3 HIS A 26 4.692 4.130 5.565 1.00 0.00 H new ATOM 0 HD1 HIS A 26 7.077 5.813 4.919 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.181 7.352 4.829 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.263 8.336 5.152 1.00 0.00 H new ATOM 501 N TYR A 33 5.208 -4.854 -9.359 1.00 0.00 N ATOM 502 CA TYR A 33 4.502 -5.925 -8.630 1.00 0.00 C ATOM 503 C TYR A 33 4.684 -7.267 -9.330 1.00 0.00 C ATOM 504 O TYR A 33 4.316 -7.429 -10.493 1.00 0.00 O ATOM 505 CB TYR A 33 2.985 -5.583 -8.442 1.00 0.00 C ATOM 506 CG TYR A 33 2.729 -4.714 -7.201 1.00 0.00 C ATOM 507 CD1 TYR A 33 3.044 -3.358 -7.197 1.00 0.00 C ATOM 508 CD2 TYR A 33 2.234 -5.269 -6.015 1.00 0.00 C ATOM 509 CE1 TYR A 33 2.862 -2.591 -6.072 1.00 0.00 C ATOM 510 CE2 TYR A 33 2.042 -4.496 -4.890 1.00 0.00 C ATOM 511 CZ TYR A 33 2.368 -3.163 -4.924 1.00 0.00 C ATOM 512 OH TYR A 33 2.202 -2.388 -3.809 1.00 0.00 O ATOM 0 HA TYR A 33 4.944 -6.001 -7.636 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.620 -5.063 -9.328 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.415 -6.508 -8.358 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.438 -2.902 -8.093 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.998 -6.322 -5.981 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.107 -1.539 -6.090 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.639 -4.935 -3.990 1.00 0.00 H new ATOM 0 HH TYR A 33 1.843 -2.936 -3.080 1.00 0.00 H new ATOM 522 N MET A 34 5.231 -8.233 -8.584 1.00 0.00 N ATOM 523 CA MET A 34 5.400 -9.615 -9.034 1.00 0.00 C ATOM 524 C MET A 34 4.183 -10.402 -8.538 1.00 0.00 C ATOM 525 O MET A 34 3.703 -10.155 -7.428 1.00 0.00 O ATOM 526 CB MET A 34 6.719 -10.198 -8.463 1.00 0.00 C ATOM 527 CG MET A 34 7.003 -11.665 -8.818 1.00 0.00 C ATOM 528 SD MET A 34 8.565 -12.238 -8.112 1.00 0.00 S ATOM 529 CE MET A 34 8.590 -13.961 -8.595 1.00 0.00 C ATOM 0 H MET A 34 5.573 -8.072 -7.637 1.00 0.00 H new ATOM 0 HA MET A 34 5.465 -9.675 -10.120 1.00 0.00 H new ATOM 0 HB2 MET A 34 7.549 -9.589 -8.820 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.698 -10.103 -7.377 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.188 -12.291 -8.454 1.00 0.00 H new ATOM 0 HG3 MET A 34 7.031 -11.777 -9.902 1.00 0.00 H new ATOM 0 HE1 MET A 34 9.356 -14.487 -8.026 1.00 0.00 H new ATOM 0 HE2 MET A 34 7.617 -14.409 -8.394 1.00 0.00 H new ATOM 0 HE3 MET A 34 8.812 -14.037 -9.659 1.00 0.00 H new ATOM 539 N CYS A 35 3.673 -11.323 -9.359 1.00 0.00 N ATOM 540 CA CYS A 35 2.488 -12.118 -9.010 1.00 0.00 C ATOM 541 C CYS A 35 2.767 -13.084 -7.828 1.00 0.00 C ATOM 542 O CYS A 35 3.857 -13.663 -7.752 1.00 0.00 O ATOM 543 CB CYS A 35 2.044 -12.906 -10.233 1.00 0.00 C ATOM 544 SG CYS A 35 0.702 -14.092 -9.938 1.00 0.00 S ATOM 0 H CYS A 35 4.063 -11.539 -10.276 1.00 0.00 H new ATOM 0 HA CYS A 35 1.699 -11.437 -8.692 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.725 -12.203 -11.003 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.904 -13.445 -10.631 1.00 0.00 H new ATOM 0 HG CYS A 35 -0.233 -13.918 -10.824 1.00 0.00 H new ATOM 549 N PRO A 36 1.807 -13.247 -6.865 1.00 0.00 N ATOM 550 CA PRO A 36 1.937 -14.252 -5.788 1.00 0.00 C ATOM 551 C PRO A 36 1.788 -15.708 -6.300 1.00 0.00 C ATOM 552 O PRO A 36 2.581 -16.579 -5.917 1.00 0.00 O ATOM 553 CB PRO A 36 0.804 -13.867 -4.798 1.00 0.00 C ATOM 554 CG PRO A 36 -0.214 -13.164 -5.642 1.00 0.00 C ATOM 555 CD PRO A 36 0.571 -12.417 -6.697 1.00 0.00 C ATOM 0 HA PRO A 36 2.927 -14.240 -5.332 1.00 0.00 H new ATOM 0 HB2 PRO A 36 0.380 -14.749 -4.319 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.175 -13.220 -4.003 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.903 -13.875 -6.098 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.813 -12.479 -5.042 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.013 -12.335 -7.630 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.809 -11.402 -6.377 1.00 0.00 H new ATOM 563 N ILE A 37 0.795 -15.958 -7.191 1.00 0.00 N ATOM 564 CA ILE A 37 0.367 -17.324 -7.540 1.00 0.00 C ATOM 565 C ILE A 37 1.331 -18.021 -8.544 1.00 0.00 C ATOM 566 O ILE A 37 1.809 -19.120 -8.268 1.00 0.00 O ATOM 567 CB ILE A 37 -1.088 -17.298 -8.143 1.00 0.00 C ATOM 568 CG1 ILE A 37 -2.064 -16.465 -7.244 1.00 0.00 C ATOM 569 CG2 ILE A 37 -1.631 -18.732 -8.338 1.00 0.00 C ATOM 570 CD1 ILE A 37 -3.481 -16.319 -7.784 1.00 0.00 C ATOM 0 H ILE A 37 0.279 -15.225 -7.678 1.00 0.00 H new ATOM 0 HA ILE A 37 0.383 -17.903 -6.617 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.029 -16.814 -9.118 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.114 -16.932 -6.260 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.642 -15.470 -7.103 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.637 -18.687 -8.755 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.979 -19.278 -9.020 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.660 -19.244 -7.376 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.076 -15.727 -7.089 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.452 -15.820 -8.753 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.931 -17.305 -7.897 1.00 0.00 H new ATOM 582 N CYS A 38 1.627 -17.375 -9.702 1.00 0.00 N ATOM 583 CA CYS A 38 2.529 -17.961 -10.732 1.00 0.00 C ATOM 584 C CYS A 38 3.856 -17.184 -10.826 1.00 0.00 C ATOM 585 O CYS A 38 4.914 -17.786 -11.019 1.00 0.00 O ATOM 586 CB CYS A 38 1.820 -18.048 -12.097 1.00 0.00 C ATOM 587 SG CYS A 38 1.411 -16.475 -12.888 1.00 0.00 S ATOM 0 H CYS A 38 1.258 -16.456 -9.946 1.00 0.00 H new ATOM 0 HA CYS A 38 2.776 -18.977 -10.424 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.454 -18.618 -12.776 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.899 -18.616 -11.969 1.00 0.00 H new ATOM 0 HG CYS A 38 2.143 -16.321 -13.951 1.00 0.00 H new ATOM 592 N GLY A 39 3.802 -15.841 -10.730 1.00 0.00 N ATOM 593 CA GLY A 39 4.973 -15.042 -10.346 1.00 0.00 C ATOM 594 C GLY A 39 5.780 -14.435 -11.491 1.00 0.00 C ATOM 595 O GLY A 39 7.014 -14.433 -11.451 1.00 0.00 O ATOM 0 H GLY A 39 2.962 -15.292 -10.913 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.638 -14.233 -9.697 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.638 -15.671 -9.754 1.00 0.00 H new ATOM 599 N GLU A 40 5.101 -13.925 -12.520 1.00 0.00 N ATOM 600 CA GLU A 40 5.730 -13.039 -13.504 1.00 0.00 C ATOM 601 C GLU A 40 5.631 -11.571 -13.035 1.00 0.00 C ATOM 602 O GLU A 40 4.805 -11.229 -12.174 1.00 0.00 O ATOM 603 CB GLU A 40 5.110 -13.233 -14.908 1.00 0.00 C ATOM 604 CG GLU A 40 3.620 -12.863 -15.059 1.00 0.00 C ATOM 605 CD GLU A 40 2.635 -13.875 -14.455 1.00 0.00 C ATOM 606 OE1 GLU A 40 2.248 -14.835 -15.151 1.00 0.00 O ATOM 607 OE2 GLU A 40 2.245 -13.717 -13.282 1.00 0.00 O1- ATOM 0 H GLU A 40 4.113 -14.110 -12.695 1.00 0.00 H new ATOM 0 HA GLU A 40 6.785 -13.300 -13.584 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.683 -12.638 -15.619 1.00 0.00 H new ATOM 0 HB3 GLU A 40 5.233 -14.278 -15.194 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.453 -11.893 -14.591 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.395 -12.749 -16.119 1.00 0.00 H new ATOM 614 N ARG A 41 6.499 -10.722 -13.602 1.00 0.00 N ATOM 615 CA ARG A 41 6.591 -9.294 -13.241 1.00 0.00 C ATOM 616 C ARG A 41 5.507 -8.471 -13.956 1.00 0.00 C ATOM 617 O ARG A 41 5.156 -8.766 -15.103 1.00 0.00 O ATOM 618 CB ARG A 41 7.980 -8.743 -13.624 1.00 0.00 C ATOM 619 CG ARG A 41 9.154 -9.269 -12.776 1.00 0.00 C ATOM 620 CD ARG A 41 10.520 -8.819 -13.334 1.00 0.00 C ATOM 621 NE ARG A 41 10.568 -7.360 -13.580 1.00 0.00 N ATOM 622 CZ ARG A 41 10.904 -6.773 -14.744 1.00 0.00 C ATOM 623 NH1 ARG A 41 11.215 -7.495 -15.811 1.00 0.00 N1+ ATOM 624 NH2 ARG A 41 10.896 -5.458 -14.840 1.00 0.00 N ATOM 0 H ARG A 41 7.160 -11.003 -14.326 1.00 0.00 H new ATOM 0 HA ARG A 41 6.442 -9.210 -12.165 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.172 -8.983 -14.670 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.956 -7.656 -13.546 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.047 -8.915 -11.751 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.117 -10.358 -12.743 1.00 0.00 H new ATOM 0 HD2 ARG A 41 11.306 -9.094 -12.631 1.00 0.00 H new ATOM 0 HD3 ARG A 41 10.724 -9.350 -14.264 1.00 0.00 H new ATOM 0 HE ARG A 41 10.326 -6.747 -12.801 1.00 0.00 H new ATOM 0 HH11 ARG A 41 11.202 -8.514 -15.759 1.00 0.00 H new ATOM 0 HH12 ARG A 41 11.467 -7.032 -16.684 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.636 -4.889 -14.034 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.150 -5.009 -15.720 1.00 0.00 H new ATOM 638 N PHE A 42 4.978 -7.456 -13.256 1.00 0.00 N ATOM 639 CA PHE A 42 4.041 -6.466 -13.812 1.00 0.00 C ATOM 640 C PHE A 42 4.504 -5.046 -13.462 1.00 0.00 C ATOM 641 O PHE A 42 5.089 -4.834 -12.394 1.00 0.00 O ATOM 642 CB PHE A 42 2.604 -6.725 -13.288 1.00 0.00 C ATOM 643 CG PHE A 42 1.991 -7.983 -13.887 1.00 0.00 C ATOM 644 CD1 PHE A 42 1.401 -7.948 -15.150 1.00 0.00 C ATOM 645 CD2 PHE A 42 2.038 -9.198 -13.215 1.00 0.00 C ATOM 646 CE1 PHE A 42 0.879 -9.090 -15.719 1.00 0.00 C ATOM 647 CE2 PHE A 42 1.518 -10.334 -13.783 1.00 0.00 C ATOM 648 CZ PHE A 42 0.932 -10.282 -15.034 1.00 0.00 C ATOM 0 H PHE A 42 5.192 -7.297 -12.272 1.00 0.00 H new ATOM 0 HA PHE A 42 4.027 -6.565 -14.897 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.626 -6.815 -12.202 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.973 -5.868 -13.524 1.00 0.00 H new ATOM 0 HD1 PHE A 42 1.352 -7.014 -15.690 1.00 0.00 H new ATOM 0 HD2 PHE A 42 2.489 -9.249 -12.235 1.00 0.00 H new ATOM 0 HE1 PHE A 42 0.430 -9.049 -16.700 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.567 -11.272 -13.251 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.516 -11.177 -15.473 1.00 0.00 H new ATOM 658 N PRO A 43 4.222 -4.040 -14.357 1.00 0.00 N ATOM 659 CA PRO A 43 4.666 -2.641 -14.162 1.00 0.00 C ATOM 660 C PRO A 43 4.003 -1.958 -12.959 1.00 0.00 C ATOM 661 O PRO A 43 4.558 -0.986 -12.429 1.00 0.00 O ATOM 662 CB PRO A 43 4.260 -1.945 -15.489 1.00 0.00 C ATOM 663 CG PRO A 43 3.109 -2.761 -15.989 1.00 0.00 C ATOM 664 CD PRO A 43 3.457 -4.183 -15.633 1.00 0.00 C ATOM 0 HA PRO A 43 5.733 -2.586 -13.945 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.971 -0.907 -15.323 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.083 -1.936 -16.203 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.174 -2.454 -15.520 1.00 0.00 H new ATOM 0 HG3 PRO A 43 2.980 -2.644 -17.065 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.565 -4.795 -15.501 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.056 -4.657 -16.410 1.00 0.00 H new ATOM 672 N SER A 44 2.823 -2.463 -12.517 1.00 0.00 N ATOM 673 CA SER A 44 2.025 -1.795 -11.482 1.00 0.00 C ATOM 674 C SER A 44 0.985 -2.724 -10.841 1.00 0.00 C ATOM 675 O SER A 44 0.695 -3.818 -11.350 1.00 0.00 O ATOM 676 CB SER A 44 1.317 -0.565 -12.097 1.00 0.00 C ATOM 677 OG SER A 44 0.526 -0.929 -13.227 1.00 0.00 O ATOM 0 H SER A 44 2.412 -3.329 -12.866 1.00 0.00 H new ATOM 0 HA SER A 44 2.709 -1.489 -10.690 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.684 -0.094 -11.345 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.061 0.174 -12.395 1.00 0.00 H new ATOM 0 HG SER A 44 0.090 -0.131 -13.592 1.00 0.00 H new ATOM 683 N LEU A 45 0.400 -2.241 -9.725 1.00 0.00 N ATOM 684 CA LEU A 45 -0.740 -2.893 -9.044 1.00 0.00 C ATOM 685 C LEU A 45 -2.063 -2.403 -9.692 1.00 0.00 C ATOM 686 O LEU A 45 -2.949 -1.828 -9.049 1.00 0.00 O ATOM 687 CB LEU A 45 -0.693 -2.612 -7.517 1.00 0.00 C ATOM 688 CG LEU A 45 -1.746 -3.367 -6.636 1.00 0.00 C ATOM 689 CD1 LEU A 45 -1.617 -4.895 -6.793 1.00 0.00 C ATOM 690 CD2 LEU A 45 -1.630 -2.947 -5.152 1.00 0.00 C ATOM 0 H LEU A 45 0.707 -1.382 -9.268 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.681 -3.975 -9.166 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.302 -2.867 -7.153 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.824 -1.541 -7.363 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.738 -3.083 -6.989 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.362 -5.389 -6.169 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.778 -5.169 -7.836 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.620 -5.209 -6.486 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.372 -3.486 -4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.632 -3.184 -4.784 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.804 -1.875 -5.063 1.00 0.00 H new ATOM 702 N LEU A 46 -2.144 -2.625 -11.004 1.00 0.00 N ATOM 703 CA LEU A 46 -3.278 -2.245 -11.861 1.00 0.00 C ATOM 704 C LEU A 46 -3.369 -3.336 -12.926 1.00 0.00 C ATOM 705 O LEU A 46 -4.420 -3.917 -13.162 1.00 0.00 O ATOM 706 CB LEU A 46 -3.123 -0.843 -12.552 1.00 0.00 C ATOM 707 CG LEU A 46 -3.268 0.454 -11.660 1.00 0.00 C ATOM 708 CD1 LEU A 46 -1.946 0.838 -10.948 1.00 0.00 C ATOM 709 CD2 LEU A 46 -3.813 1.649 -12.487 1.00 0.00 C ATOM 0 H LEU A 46 -1.398 -3.090 -11.522 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.174 -2.156 -11.247 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.142 -0.813 -13.025 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -3.863 -0.782 -13.350 1.00 0.00 H new ATOM 0 HG LEU A 46 -3.992 0.213 -10.882 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.103 1.735 -10.349 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.631 0.020 -10.300 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.174 1.029 -11.693 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.901 2.526 -11.845 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.128 1.867 -13.306 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.793 1.395 -12.891 1.00 0.00 H new ATOM 721 N THR A 47 -2.217 -3.597 -13.556 1.00 0.00 N ATOM 722 CA THR A 47 -2.030 -4.694 -14.507 1.00 0.00 C ATOM 723 C THR A 47 -1.995 -6.059 -13.781 1.00 0.00 C ATOM 724 O THR A 47 -2.524 -7.051 -14.291 1.00 0.00 O ATOM 725 CB THR A 47 -0.717 -4.456 -15.312 1.00 0.00 C ATOM 726 OG1 THR A 47 0.398 -4.427 -14.407 1.00 0.00 O ATOM 727 CG2 THR A 47 -0.759 -3.122 -16.080 1.00 0.00 C ATOM 0 H THR A 47 -1.374 -3.040 -13.415 1.00 0.00 H new ATOM 0 HA THR A 47 -2.874 -4.716 -15.197 1.00 0.00 H new ATOM 0 HB THR A 47 -0.613 -5.269 -16.030 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.650 -3.497 -14.228 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.173 -2.989 -16.630 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.595 -3.131 -16.779 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.885 -2.300 -15.375 1.00 0.00 H new ATOM 735 N LEU A 48 -1.350 -6.090 -12.589 1.00 0.00 N ATOM 736 CA LEU A 48 -1.383 -7.255 -11.668 1.00 0.00 C ATOM 737 C LEU A 48 -2.838 -7.534 -11.209 1.00 0.00 C ATOM 738 O LEU A 48 -3.230 -8.689 -11.028 1.00 0.00 O ATOM 739 CB LEU A 48 -0.402 -6.992 -10.468 1.00 0.00 C ATOM 740 CG LEU A 48 -0.068 -8.181 -9.466 1.00 0.00 C ATOM 741 CD1 LEU A 48 -1.169 -8.408 -8.403 1.00 0.00 C ATOM 742 CD2 LEU A 48 0.233 -9.494 -10.220 1.00 0.00 C ATOM 0 H LEU A 48 -0.793 -5.310 -12.239 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.043 -8.155 -12.180 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.541 -6.640 -10.886 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.815 -6.173 -9.879 1.00 0.00 H new ATOM 0 HG LEU A 48 0.831 -7.872 -8.932 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.881 -9.232 -7.751 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.294 -7.502 -7.809 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.109 -8.649 -8.899 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.457 -10.283 -9.502 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.635 -9.780 -10.814 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.090 -9.348 -10.877 1.00 0.00 H new ATOM 754 N THR A 49 -3.622 -6.453 -11.047 1.00 0.00 N ATOM 755 CA THR A 49 -5.058 -6.520 -10.716 1.00 0.00 C ATOM 756 C THR A 49 -5.868 -7.200 -11.851 1.00 0.00 C ATOM 757 O THR A 49 -6.660 -8.112 -11.596 1.00 0.00 O ATOM 758 CB THR A 49 -5.605 -5.082 -10.441 1.00 0.00 C ATOM 759 OG1 THR A 49 -4.878 -4.492 -9.353 1.00 0.00 O ATOM 760 CG2 THR A 49 -7.113 -5.063 -10.133 1.00 0.00 C ATOM 0 H THR A 49 -3.274 -5.499 -11.143 1.00 0.00 H new ATOM 0 HA THR A 49 -5.175 -7.127 -9.818 1.00 0.00 H new ATOM 0 HB THR A 49 -5.461 -4.503 -11.353 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.220 -3.590 -9.182 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.434 -4.037 -9.951 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.663 -5.470 -10.982 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.311 -5.668 -9.248 1.00 0.00 H new ATOM 768 N GLU A 50 -5.609 -6.775 -13.101 1.00 0.00 N ATOM 769 CA GLU A 50 -6.283 -7.323 -14.306 1.00 0.00 C ATOM 770 C GLU A 50 -5.931 -8.813 -14.494 1.00 0.00 C ATOM 771 O GLU A 50 -6.750 -9.614 -14.952 1.00 0.00 O ATOM 772 CB GLU A 50 -5.874 -6.505 -15.560 1.00 0.00 C ATOM 773 CG GLU A 50 -6.291 -5.020 -15.506 1.00 0.00 C ATOM 774 CD GLU A 50 -5.809 -4.203 -16.715 1.00 0.00 C ATOM 775 OE1 GLU A 50 -4.654 -3.715 -16.695 1.00 0.00 O1- ATOM 776 OE2 GLU A 50 -6.579 -4.043 -17.689 1.00 0.00 O ATOM 0 H GLU A 50 -4.929 -6.044 -13.310 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.362 -7.243 -14.171 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.792 -6.564 -15.682 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -6.320 -6.965 -16.442 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.378 -4.958 -15.446 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -5.895 -4.573 -14.594 1.00 0.00 H new ATOM 783 N HIS A 51 -4.692 -9.149 -14.127 1.00 0.00 N ATOM 784 CA HIS A 51 -4.181 -10.524 -14.096 1.00 0.00 C ATOM 785 C HIS A 51 -4.924 -11.373 -13.032 1.00 0.00 C ATOM 786 O HIS A 51 -5.361 -12.479 -13.319 1.00 0.00 O ATOM 787 CB HIS A 51 -2.662 -10.452 -13.815 1.00 0.00 C ATOM 788 CG HIS A 51 -1.939 -11.766 -13.762 1.00 0.00 C ATOM 789 ND1 HIS A 51 -1.840 -12.639 -14.814 1.00 0.00 N ATOM 790 CD2 HIS A 51 -1.211 -12.311 -12.760 1.00 0.00 C ATOM 791 CE1 HIS A 51 -1.076 -13.664 -14.420 1.00 0.00 C ATOM 792 NE2 HIS A 51 -0.662 -13.512 -13.173 1.00 0.00 N ATOM 0 H HIS A 51 -4.000 -8.458 -13.836 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.356 -11.017 -15.052 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -2.199 -9.836 -14.586 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -2.512 -9.939 -12.865 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -2.271 -12.527 -15.732 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -1.078 -11.873 -11.782 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.828 -14.511 -15.043 1.00 0.00 H new ATOM 800 N LYS A 52 -5.078 -10.798 -11.827 1.00 0.00 N ATOM 801 CA LYS A 52 -5.680 -11.457 -10.640 1.00 0.00 C ATOM 802 C LYS A 52 -7.160 -11.876 -10.848 1.00 0.00 C ATOM 803 O LYS A 52 -7.535 -13.010 -10.513 1.00 0.00 O ATOM 804 CB LYS A 52 -5.550 -10.491 -9.427 1.00 0.00 C ATOM 805 CG LYS A 52 -6.200 -10.958 -8.102 1.00 0.00 C ATOM 806 CD LYS A 52 -6.090 -9.875 -7.003 1.00 0.00 C ATOM 807 CE LYS A 52 -6.893 -10.192 -5.737 1.00 0.00 C ATOM 808 NZ LYS A 52 -6.426 -11.419 -5.040 1.00 0.00 N1+ ATOM 0 H LYS A 52 -4.783 -9.840 -11.640 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.137 -12.385 -10.460 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -4.490 -10.314 -9.244 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.990 -9.533 -9.704 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.249 -11.197 -8.275 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.717 -11.874 -7.761 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.041 -9.749 -6.734 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.431 -8.923 -7.409 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.829 -9.346 -5.052 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.944 -10.309 -6.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -7.008 -11.580 -4.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.512 -12.235 -5.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.431 -11.302 -4.760 1.00 0.00 H new ATOM 822 N VAL A 53 -7.979 -10.974 -11.432 1.00 0.00 N ATOM 823 CA VAL A 53 -9.460 -11.128 -11.504 1.00 0.00 C ATOM 824 C VAL A 53 -9.915 -12.383 -12.293 1.00 0.00 C ATOM 825 O VAL A 53 -11.042 -12.859 -12.115 1.00 0.00 O ATOM 826 CB VAL A 53 -10.132 -9.837 -12.112 1.00 0.00 C ATOM 827 CG1 VAL A 53 -9.857 -8.593 -11.239 1.00 0.00 C ATOM 828 CG2 VAL A 53 -9.675 -9.587 -13.568 1.00 0.00 C ATOM 0 H VAL A 53 -7.638 -10.117 -11.868 1.00 0.00 H new ATOM 0 HA VAL A 53 -9.793 -11.265 -10.475 1.00 0.00 H new ATOM 0 HB VAL A 53 -11.207 -10.015 -12.123 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.334 -7.721 -11.687 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -10.260 -8.754 -10.239 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.782 -8.425 -11.174 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -10.159 -8.689 -13.952 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.593 -9.455 -13.592 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -9.950 -10.441 -14.187 1.00 0.00 H new ATOM 838 N THR A 54 -9.032 -12.898 -13.159 1.00 0.00 N ATOM 839 CA THR A 54 -9.281 -14.133 -13.931 1.00 0.00 C ATOM 840 C THR A 54 -8.207 -15.189 -13.616 1.00 0.00 C ATOM 841 O THR A 54 -8.526 -16.289 -13.155 1.00 0.00 O ATOM 842 CB THR A 54 -9.327 -13.821 -15.466 1.00 0.00 C ATOM 843 OG1 THR A 54 -8.171 -13.047 -15.835 1.00 0.00 O ATOM 844 CG2 THR A 54 -10.610 -13.062 -15.866 1.00 0.00 C ATOM 0 H THR A 54 -8.124 -12.474 -13.347 1.00 0.00 H new ATOM 0 HA THR A 54 -10.250 -14.537 -13.639 1.00 0.00 H new ATOM 0 HB THR A 54 -9.328 -14.773 -15.998 1.00 0.00 H new ATOM 0 HG1 THR A 54 -8.200 -12.854 -16.795 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.598 -12.867 -16.938 1.00 0.00 H new ATOM 0 HG22 THR A 54 -11.483 -13.666 -15.616 1.00 0.00 H new ATOM 0 HG23 THR A 54 -10.656 -12.116 -15.326 1.00 0.00 H new ATOM 852 N HIS A 55 -6.949 -14.794 -13.854 1.00 0.00 N ATOM 853 CA HIS A 55 -5.731 -15.585 -13.609 1.00 0.00 C ATOM 854 C HIS A 55 -5.757 -16.955 -14.353 1.00 0.00 C ATOM 855 O HIS A 55 -5.484 -16.973 -15.569 1.00 0.00 O ATOM 856 CB HIS A 55 -5.488 -15.730 -12.080 1.00 0.00 C ATOM 857 CG HIS A 55 -4.074 -16.119 -11.759 1.00 0.00 C ATOM 858 ND1 HIS A 55 -3.510 -17.333 -12.069 1.00 0.00 N ATOM 859 CD2 HIS A 55 -3.070 -15.357 -11.302 1.00 0.00 C ATOM 860 CE1 HIS A 55 -2.202 -17.255 -11.810 1.00 0.00 C ATOM 861 NE2 HIS A 55 -1.872 -16.060 -11.348 1.00 0.00 N ATOM 862 OXT HIS A 55 -6.065 -18.001 -13.735 1.00 0.00 O ATOM 0 H HIS A 55 -6.741 -13.873 -14.240 1.00 0.00 H new ATOM 0 HA HIS A 55 -4.881 -15.047 -14.029 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -5.723 -14.787 -11.587 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -6.169 -16.480 -11.676 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.177 -14.342 -10.949 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -1.503 -18.064 -11.959 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -0.944 -15.728 -11.084 1.00 0.00 H new