USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 220 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 Single : A 5 TYR OH : rot 180:sc= -1.14 USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= 1.16 (180deg=0.693) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 12 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0507) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0204 USER MOD Single : A 27 TYR OH : rot -40:sc= 0.0679 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 4.376 8.411 4.907 1.00 0.00 N ATOM 30 CA LEU A 3 4.324 7.004 5.269 1.00 0.00 C ATOM 31 C LEU A 3 3.216 6.289 4.503 1.00 0.00 C ATOM 32 O LEU A 3 2.061 6.724 4.509 1.00 0.00 O ATOM 33 CB LEU A 3 4.103 6.854 6.777 1.00 0.00 C ATOM 34 CG LEU A 3 4.105 5.414 7.299 1.00 0.00 C ATOM 35 CD1 LEU A 3 5.466 4.770 7.089 1.00 0.00 C ATOM 36 CD2 LEU A 3 3.720 5.382 8.770 1.00 0.00 C ATOM 0 HA LEU A 3 5.277 6.546 5.003 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.880 7.413 7.299 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.150 7.315 7.036 1.00 0.00 H new ATOM 0 HG LEU A 3 3.366 4.843 6.736 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.447 3.748 7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.703 4.760 6.025 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.225 5.340 7.625 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.726 4.352 9.125 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.435 5.969 9.346 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.722 5.803 8.894 1.00 0.00 H new ATOM 48 N CYS A 4 3.575 5.193 3.856 1.00 0.00 N ATOM 49 CA CYS A 4 2.623 4.404 3.093 1.00 0.00 C ATOM 50 C CYS A 4 1.935 3.401 4.015 1.00 0.00 C ATOM 51 O CYS A 4 2.454 3.078 5.085 1.00 0.00 O ATOM 52 CB CYS A 4 3.333 3.697 1.943 1.00 0.00 C ATOM 53 SG CYS A 4 4.471 4.781 1.013 1.00 0.00 S ATOM 0 H CYS A 4 4.527 4.827 3.844 1.00 0.00 H new ATOM 0 HA CYS A 4 1.863 5.059 2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.893 2.850 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.587 3.294 1.258 1.00 0.00 H new ATOM 58 N TYR A 5 0.765 2.926 3.619 1.00 0.00 N ATOM 59 CA TYR A 5 0.016 1.984 4.440 1.00 0.00 C ATOM 60 C TYR A 5 0.194 0.538 3.997 1.00 0.00 C ATOM 61 O TYR A 5 0.157 0.210 2.810 1.00 0.00 O ATOM 62 CB TYR A 5 -1.473 2.375 4.499 1.00 0.00 C ATOM 63 CG TYR A 5 -2.159 2.556 3.157 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.433 1.470 2.339 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.561 3.815 2.723 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.076 1.627 1.131 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.213 3.980 1.513 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.466 2.880 0.720 1.00 0.00 C ATOM 69 OH TYR A 5 -4.114 3.029 -0.485 1.00 0.00 O ATOM 0 H TYR A 5 0.314 3.175 2.739 1.00 0.00 H new ATOM 0 HA TYR A 5 0.430 2.045 5.447 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.009 1.609 5.060 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.564 3.304 5.061 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.136 0.481 2.656 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.361 4.678 3.340 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.274 0.767 0.508 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.522 4.964 1.192 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.323 3.975 -0.629 1.00 0.00 H new ATOM 79 N CYS A 6 0.379 -0.320 4.988 1.00 0.00 N ATOM 80 CA CYS A 6 0.544 -1.743 4.768 1.00 0.00 C ATOM 81 C CYS A 6 -0.817 -2.413 4.897 1.00 0.00 C ATOM 82 O CYS A 6 -1.471 -2.286 5.933 1.00 0.00 O ATOM 83 CB CYS A 6 1.511 -2.313 5.801 1.00 0.00 C ATOM 84 SG CYS A 6 1.703 -4.119 5.745 1.00 0.00 S ATOM 0 H CYS A 6 0.419 -0.045 5.970 1.00 0.00 H new ATOM 0 HA CYS A 6 0.951 -1.926 3.774 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.488 -1.853 5.657 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.168 -2.028 6.796 1.00 0.00 H new ATOM 89 N ARG A 7 -1.264 -3.098 3.854 1.00 0.00 N ATOM 90 CA ARG A 7 -2.575 -3.743 3.890 1.00 0.00 C ATOM 91 C ARG A 7 -2.523 -5.178 3.385 1.00 0.00 C ATOM 92 O ARG A 7 -1.831 -5.485 2.419 1.00 0.00 O ATOM 93 CB ARG A 7 -3.596 -2.959 3.052 1.00 0.00 C ATOM 94 CG ARG A 7 -3.822 -1.525 3.510 1.00 0.00 C ATOM 95 CD ARG A 7 -4.120 -1.447 4.998 1.00 0.00 C ATOM 96 NE ARG A 7 -5.265 -2.277 5.382 1.00 0.00 N ATOM 97 CZ ARG A 7 -5.587 -2.555 6.647 1.00 0.00 C ATOM 98 NH1 ARG A 7 -4.835 -2.093 7.642 1.00 0.00 N ATOM 99 NH2 ARG A 7 -6.650 -3.309 6.915 1.00 0.00 N ATOM 0 H ARG A 7 -0.749 -3.223 2.982 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.884 -3.753 4.935 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.263 -2.947 2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.549 -3.488 3.075 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.938 -0.928 3.285 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.651 -1.091 2.950 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.241 -1.764 5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.317 -0.411 5.273 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.849 -2.664 4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.012 -1.526 7.438 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.081 -2.306 8.609 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.220 -3.676 6.153 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.894 -3.520 7.882 1.00 0.00 H new ATOM 113 N LYS A 8 -3.291 -6.046 4.035 1.00 0.00 N ATOM 114 CA LYS A 8 -3.375 -7.454 3.654 1.00 0.00 C ATOM 115 C LYS A 8 -4.376 -7.620 2.510 1.00 0.00 C ATOM 116 O LYS A 8 -5.258 -8.479 2.540 1.00 0.00 O ATOM 117 CB LYS A 8 -3.792 -8.295 4.863 1.00 0.00 C ATOM 118 CG LYS A 8 -3.707 -9.801 4.641 1.00 0.00 C ATOM 119 CD LYS A 8 -4.491 -10.573 5.695 1.00 0.00 C ATOM 120 CE LYS A 8 -3.852 -10.474 7.071 1.00 0.00 C ATOM 121 NZ LYS A 8 -2.557 -11.205 7.137 1.00 0.00 N ATOM 0 H LYS A 8 -3.870 -5.797 4.837 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.398 -7.797 3.314 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.161 -8.029 5.711 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.816 -8.037 5.134 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.092 -10.045 3.651 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.663 -10.113 4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.510 -10.189 5.741 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.558 -11.621 5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.690 -9.426 7.321 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.535 -10.878 7.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.263 -11.302 8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.669 -12.149 6.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.832 -10.675 6.612 1.00 0.00 H new ATOM 135 N GLY A 9 -4.233 -6.773 1.513 1.00 0.00 N ATOM 136 CA GLY A 9 -5.117 -6.808 0.369 1.00 0.00 C ATOM 137 C GLY A 9 -4.710 -5.816 -0.699 1.00 0.00 C ATOM 138 O GLY A 9 -3.531 -5.520 -0.858 1.00 0.00 O ATOM 0 H GLY A 9 -3.513 -6.052 1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.122 -7.813 -0.054 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.136 -6.593 0.692 1.00 0.00 H new ATOM 142 N HIS A 10 -5.685 -5.298 -1.432 1.00 0.00 N ATOM 143 CA HIS A 10 -5.411 -4.336 -2.493 1.00 0.00 C ATOM 144 C HIS A 10 -5.535 -2.898 -2.008 1.00 0.00 C ATOM 145 O HIS A 10 -6.430 -2.168 -2.437 1.00 0.00 O ATOM 146 CB HIS A 10 -6.331 -4.572 -3.693 1.00 0.00 C ATOM 147 CG HIS A 10 -5.898 -5.713 -4.562 1.00 0.00 C ATOM 148 ND1 HIS A 10 -4.685 -5.738 -5.222 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.520 -6.874 -4.878 1.00 0.00 C ATOM 150 CE1 HIS A 10 -4.582 -6.864 -5.906 1.00 0.00 C ATOM 151 NE2 HIS A 10 -5.680 -7.570 -5.713 1.00 0.00 N ATOM 0 H HIS A 10 -6.672 -5.526 -1.313 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.378 -4.491 -2.804 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.342 -4.763 -3.334 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.372 -3.663 -4.294 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.494 -7.193 -4.537 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.742 -7.157 -6.519 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.874 -8.486 -6.119 1.00 0.00 H new ATOM 159 N CYS A 11 -4.617 -2.498 -1.132 1.00 0.00 N ATOM 160 CA CYS A 11 -4.586 -1.138 -0.594 1.00 0.00 C ATOM 161 C CYS A 11 -5.878 -0.800 0.155 1.00 0.00 C ATOM 162 O CYS A 11 -6.542 -1.682 0.708 1.00 0.00 O ATOM 163 CB CYS A 11 -4.346 -0.141 -1.737 1.00 0.00 C ATOM 164 SG CYS A 11 -3.021 -0.634 -2.897 1.00 0.00 S ATOM 0 H CYS A 11 -3.877 -3.103 -0.776 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.769 -1.069 0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.274 -0.015 -2.295 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.097 0.831 -1.310 1.00 0.00 H new ATOM 169 N LYS A 12 -6.223 0.481 0.174 1.00 0.00 N ATOM 170 CA LYS A 12 -7.428 0.953 0.851 1.00 0.00 C ATOM 171 C LYS A 12 -8.003 2.182 0.156 1.00 0.00 C ATOM 172 O LYS A 12 -7.414 3.260 0.210 1.00 0.00 O ATOM 173 CB LYS A 12 -7.133 1.299 2.317 1.00 0.00 C ATOM 174 CG LYS A 12 -7.316 0.138 3.287 1.00 0.00 C ATOM 175 CD LYS A 12 -8.766 -0.332 3.338 1.00 0.00 C ATOM 176 CE LYS A 12 -9.711 0.775 3.794 1.00 0.00 C ATOM 177 NZ LYS A 12 -9.436 1.215 5.192 1.00 0.00 N ATOM 0 H LYS A 12 -5.681 1.219 -0.275 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.158 0.145 0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.108 1.662 2.393 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.784 2.118 2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.675 -0.691 2.987 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.997 0.443 4.284 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.068 -0.683 2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.848 -1.181 4.017 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.618 1.628 3.122 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.740 0.423 3.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.165 1.894 5.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.450 0.390 5.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.501 1.669 5.236 1.00 0.00 H new ATOM 191 N ARG A 13 -9.163 2.004 -0.480 1.00 0.00 N ATOM 192 CA ARG A 13 -9.851 3.092 -1.184 1.00 0.00 C ATOM 193 C ARG A 13 -8.941 3.774 -2.203 1.00 0.00 C ATOM 194 O ARG A 13 -8.890 5.004 -2.281 1.00 0.00 O ATOM 195 CB ARG A 13 -10.394 4.122 -0.186 1.00 0.00 C ATOM 196 CG ARG A 13 -11.762 3.771 0.384 1.00 0.00 C ATOM 197 CD ARG A 13 -12.862 3.959 -0.654 1.00 0.00 C ATOM 198 NE ARG A 13 -14.202 3.768 -0.087 1.00 0.00 N ATOM 199 CZ ARG A 13 -14.751 2.579 0.182 1.00 0.00 C ATOM 200 NH1 ARG A 13 -14.116 1.454 -0.138 1.00 0.00 N ATOM 201 NH2 ARG A 13 -15.951 2.517 0.751 1.00 0.00 N ATOM 0 H ARG A 13 -9.650 1.109 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 13 -10.686 2.650 -1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.685 4.225 0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.455 5.093 -0.678 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.759 2.737 0.730 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.968 4.397 1.252 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.789 4.960 -1.080 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.712 3.253 -1.471 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.754 4.601 0.116 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.203 1.495 -0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.542 0.551 0.071 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -16.451 3.376 0.981 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.372 1.611 0.957 1.00 0.00 H new ATOM 215 N GLY A 14 -8.232 2.972 -2.982 1.00 0.00 N ATOM 216 CA GLY A 14 -7.338 3.511 -3.984 1.00 0.00 C ATOM 217 C GLY A 14 -6.003 3.933 -3.406 1.00 0.00 C ATOM 218 O GLY A 14 -5.941 4.613 -2.378 1.00 0.00 O ATOM 0 H GLY A 14 -8.260 1.953 -2.938 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.174 2.763 -4.760 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.810 4.369 -4.463 1.00 0.00 H new ATOM 222 N GLY A 15 -4.938 3.526 -4.068 1.00 0.00 N ATOM 223 CA GLY A 15 -3.605 3.857 -3.621 1.00 0.00 C ATOM 224 C GLY A 15 -2.569 3.339 -4.586 1.00 0.00 C ATOM 225 O GLY A 15 -2.816 2.365 -5.298 1.00 0.00 O ATOM 0 H GLY A 15 -4.973 2.964 -4.919 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.508 4.938 -3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.432 3.431 -2.633 1.00 0.00 H new ATOM 229 N ARG A 16 -1.413 3.978 -4.624 1.00 0.00 N ATOM 230 CA ARG A 16 -0.359 3.549 -5.520 1.00 0.00 C ATOM 231 C ARG A 16 0.509 2.508 -4.839 1.00 0.00 C ATOM 232 O ARG A 16 1.149 2.787 -3.823 1.00 0.00 O ATOM 233 CB ARG A 16 0.496 4.737 -5.971 1.00 0.00 C ATOM 234 CG ARG A 16 1.723 4.329 -6.777 1.00 0.00 C ATOM 235 CD ARG A 16 1.341 3.616 -8.068 1.00 0.00 C ATOM 236 NE ARG A 16 2.464 2.859 -8.626 1.00 0.00 N ATOM 237 CZ ARG A 16 2.432 2.220 -9.798 1.00 0.00 C ATOM 238 NH1 ARG A 16 1.344 2.274 -10.561 1.00 0.00 N ATOM 239 NH2 ARG A 16 3.492 1.529 -10.207 1.00 0.00 N ATOM 0 H ARG A 16 -1.183 4.789 -4.049 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.820 3.108 -6.404 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.117 5.409 -6.572 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.817 5.298 -5.093 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.314 5.214 -7.012 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.353 3.676 -6.174 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.507 2.941 -7.877 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.997 4.348 -8.799 1.00 0.00 H new ATOM 0 HE ARG A 16 3.327 2.817 -8.084 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.530 2.805 -10.252 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.324 1.784 -11.456 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.329 1.487 -9.626 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.468 1.041 -11.102 1.00 0.00 H new ATOM 253 N VAL A 17 0.524 1.313 -5.407 1.00 0.00 N ATOM 254 CA VAL A 17 1.316 0.223 -4.867 1.00 0.00 C ATOM 255 C VAL A 17 2.795 0.586 -4.875 1.00 0.00 C ATOM 256 O VAL A 17 3.337 1.048 -5.886 1.00 0.00 O ATOM 257 CB VAL A 17 1.093 -1.097 -5.641 1.00 0.00 C ATOM 258 CG1 VAL A 17 -0.301 -1.644 -5.369 1.00 0.00 C ATOM 259 CG2 VAL A 17 1.301 -0.898 -7.137 1.00 0.00 C ATOM 0 H VAL A 17 -0.006 1.074 -6.245 1.00 0.00 H new ATOM 0 HA VAL A 17 0.987 0.064 -3.840 1.00 0.00 H new ATOM 0 HB VAL A 17 1.829 -1.821 -5.290 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.441 -2.573 -5.921 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.415 -1.835 -4.302 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.046 -0.916 -5.689 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.138 -1.843 -7.656 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.595 -0.154 -7.507 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.319 -0.555 -7.320 1.00 0.00 H new ATOM 269 N ARG A 18 3.432 0.398 -3.736 1.00 0.00 N ATOM 270 CA ARG A 18 4.837 0.709 -3.580 1.00 0.00 C ATOM 271 C ARG A 18 5.652 -0.571 -3.648 1.00 0.00 C ATOM 272 O ARG A 18 6.720 -0.612 -4.256 1.00 0.00 O ATOM 273 CB ARG A 18 5.068 1.414 -2.243 1.00 0.00 C ATOM 274 CG ARG A 18 6.319 2.270 -2.211 1.00 0.00 C ATOM 275 CD ARG A 18 6.265 3.364 -3.266 1.00 0.00 C ATOM 276 NE ARG A 18 7.472 4.198 -3.266 1.00 0.00 N ATOM 277 CZ ARG A 18 7.810 5.046 -2.286 1.00 0.00 C ATOM 278 NH1 ARG A 18 7.004 5.234 -1.243 1.00 0.00 N ATOM 279 NH2 ARG A 18 8.953 5.722 -2.361 1.00 0.00 N ATOM 0 H ARG A 18 2.990 0.026 -2.895 1.00 0.00 H new ATOM 0 HA ARG A 18 5.152 1.374 -4.384 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.205 2.040 -2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.131 0.665 -1.454 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.431 2.719 -1.224 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.195 1.644 -2.377 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.139 2.911 -4.249 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.392 3.992 -3.090 1.00 0.00 H new ATOM 0 HE ARG A 18 8.098 4.127 -4.069 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.119 4.730 -1.185 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.271 5.882 -0.502 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.570 5.594 -3.163 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.213 6.369 -1.616 1.00 0.00 H new ATOM 293 N GLY A 19 5.126 -1.615 -3.024 1.00 0.00 N ATOM 294 CA GLY A 19 5.794 -2.898 -3.019 1.00 0.00 C ATOM 295 C GLY A 19 5.061 -3.903 -2.161 1.00 0.00 C ATOM 296 O GLY A 19 3.878 -3.727 -1.866 1.00 0.00 O ATOM 0 H GLY A 19 4.241 -1.594 -2.517 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.868 -3.275 -4.039 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.812 -2.777 -2.650 1.00 0.00 H new ATOM 300 N THR A 20 5.756 -4.946 -1.747 1.00 0.00 N ATOM 301 CA THR A 20 5.164 -5.971 -0.909 1.00 0.00 C ATOM 302 C THR A 20 5.440 -5.696 0.564 1.00 0.00 C ATOM 303 O THR A 20 6.535 -5.277 0.933 1.00 0.00 O ATOM 304 CB THR A 20 5.694 -7.365 -1.285 1.00 0.00 C ATOM 305 OG1 THR A 20 7.094 -7.289 -1.592 1.00 0.00 O ATOM 306 CG2 THR A 20 4.935 -7.929 -2.475 1.00 0.00 C ATOM 0 H THR A 20 6.736 -5.106 -1.979 1.00 0.00 H new ATOM 0 HA THR A 20 4.087 -5.949 -1.076 1.00 0.00 H new ATOM 0 HB THR A 20 5.545 -8.030 -0.434 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.426 -8.180 -1.829 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.327 -8.915 -2.723 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.877 -8.011 -2.226 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.056 -7.265 -3.331 1.00 0.00 H new ATOM 314 N CYS A 21 4.447 -5.936 1.402 1.00 0.00 N ATOM 315 CA CYS A 21 4.593 -5.719 2.833 1.00 0.00 C ATOM 316 C CYS A 21 4.744 -7.062 3.548 1.00 0.00 C ATOM 317 O CYS A 21 4.207 -7.279 4.632 1.00 0.00 O ATOM 318 CB CYS A 21 3.395 -4.943 3.379 1.00 0.00 C ATOM 319 SG CYS A 21 3.604 -4.367 5.093 1.00 0.00 S ATOM 0 H CYS A 21 3.530 -6.281 1.118 1.00 0.00 H new ATOM 0 HA CYS A 21 5.489 -5.126 3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.210 -4.082 2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.510 -5.577 3.325 1.00 0.00 H new ATOM 324 N GLY A 22 5.481 -7.968 2.924 1.00 0.00 N ATOM 325 CA GLY A 22 5.689 -9.281 3.501 1.00 0.00 C ATOM 326 C GLY A 22 4.853 -10.352 2.826 1.00 0.00 C ATOM 327 O GLY A 22 4.625 -10.299 1.615 1.00 0.00 O ATOM 0 H GLY A 22 5.940 -7.818 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.744 -9.545 3.423 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.445 -9.250 4.563 1.00 0.00 H new ATOM 331 N ILE A 23 4.401 -11.327 3.605 1.00 0.00 N ATOM 332 CA ILE A 23 3.596 -12.423 3.077 1.00 0.00 C ATOM 333 C ILE A 23 2.120 -12.038 3.019 1.00 0.00 C ATOM 334 O ILE A 23 1.500 -11.761 4.048 1.00 0.00 O ATOM 335 CB ILE A 23 3.753 -13.719 3.916 1.00 0.00 C ATOM 336 CG1 ILE A 23 5.198 -14.240 3.875 1.00 0.00 C ATOM 337 CG2 ILE A 23 2.798 -14.799 3.426 1.00 0.00 C ATOM 338 CD1 ILE A 23 6.148 -13.513 4.805 1.00 0.00 C ATOM 0 H ILE A 23 4.579 -11.382 4.608 1.00 0.00 H new ATOM 0 HA ILE A 23 3.962 -12.619 2.069 1.00 0.00 H new ATOM 0 HB ILE A 23 3.507 -13.471 4.949 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.197 -15.300 4.130 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.573 -14.158 2.855 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.926 -15.698 4.029 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.771 -14.445 3.516 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.013 -15.028 2.382 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.146 -13.942 4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.182 -12.457 4.538 1.00 0.00 H new ATOM 0 HD13 ILE A 23 5.801 -13.616 5.833 1.00 0.00 H new ATOM 350 N ARG A 24 1.571 -12.034 1.804 1.00 0.00 N ATOM 351 CA ARG A 24 0.168 -11.694 1.567 1.00 0.00 C ATOM 352 C ARG A 24 -0.153 -10.299 2.109 1.00 0.00 C ATOM 353 O ARG A 24 -1.163 -10.083 2.782 1.00 0.00 O ATOM 354 CB ARG A 24 -0.765 -12.750 2.179 1.00 0.00 C ATOM 355 CG ARG A 24 -2.217 -12.612 1.739 1.00 0.00 C ATOM 356 CD ARG A 24 -3.090 -13.708 2.327 1.00 0.00 C ATOM 357 NE ARG A 24 -4.506 -13.500 2.019 1.00 0.00 N ATOM 358 CZ ARG A 24 -5.479 -14.346 2.362 1.00 0.00 C ATOM 359 NH1 ARG A 24 -5.188 -15.477 2.998 1.00 0.00 N ATOM 360 NH2 ARG A 24 -6.743 -14.064 2.063 1.00 0.00 N ATOM 0 H ARG A 24 2.087 -12.267 0.956 1.00 0.00 H new ATOM 0 HA ARG A 24 0.001 -11.684 0.490 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.405 -13.742 1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.715 -12.680 3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.599 -11.639 2.046 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.272 -12.647 0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.772 -14.675 1.937 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.954 -13.740 3.408 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.765 -12.655 1.510 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.219 -15.700 3.225 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.934 -16.122 3.259 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.970 -13.200 1.571 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.486 -14.712 2.326 1.00 0.00 H new ATOM 374 N PHE A 25 0.722 -9.357 1.799 1.00 0.00 N ATOM 375 CA PHE A 25 0.564 -7.976 2.224 1.00 0.00 C ATOM 376 C PHE A 25 1.078 -7.042 1.144 1.00 0.00 C ATOM 377 O PHE A 25 2.172 -7.239 0.611 1.00 0.00 O ATOM 378 CB PHE A 25 1.333 -7.699 3.519 1.00 0.00 C ATOM 379 CG PHE A 25 0.554 -7.925 4.783 1.00 0.00 C ATOM 380 CD1 PHE A 25 0.519 -9.170 5.383 1.00 0.00 C ATOM 381 CD2 PHE A 25 -0.122 -6.877 5.383 1.00 0.00 C ATOM 382 CE1 PHE A 25 -0.183 -9.368 6.554 1.00 0.00 C ATOM 383 CE2 PHE A 25 -0.824 -7.067 6.557 1.00 0.00 C ATOM 384 CZ PHE A 25 -0.855 -8.314 7.143 1.00 0.00 C ATOM 0 H PHE A 25 1.562 -9.528 1.246 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.498 -7.804 2.401 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.220 -8.332 3.539 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.679 -6.666 3.504 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.047 -9.996 4.930 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.100 -5.898 4.927 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.207 -10.347 7.010 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.347 -6.241 7.015 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.403 -8.467 8.061 1.00 0.00 H new ATOM 394 N LEU A 26 0.302 -6.024 0.833 1.00 0.00 N ATOM 395 CA LEU A 26 0.691 -5.052 -0.169 1.00 0.00 C ATOM 396 C LEU A 26 0.951 -3.711 0.490 1.00 0.00 C ATOM 397 O LEU A 26 0.161 -3.244 1.315 1.00 0.00 O ATOM 398 CB LEU A 26 -0.380 -4.902 -1.257 1.00 0.00 C ATOM 399 CG LEU A 26 -0.425 -6.015 -2.314 1.00 0.00 C ATOM 400 CD1 LEU A 26 -0.943 -7.319 -1.723 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.283 -5.587 -3.494 1.00 0.00 C ATOM 0 H LEU A 26 -0.606 -5.848 1.262 1.00 0.00 H new ATOM 0 HA LEU A 26 1.603 -5.409 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.356 -4.847 -0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.222 -3.951 -1.766 1.00 0.00 H new ATOM 0 HG LEU A 26 0.593 -6.189 -2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.963 -8.087 -2.497 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.287 -7.637 -0.913 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.951 -7.168 -1.336 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.306 -6.385 -4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.297 -5.381 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.862 -4.687 -3.943 1.00 0.00 H new ATOM 413 N TYR A 27 2.056 -3.098 0.124 1.00 0.00 N ATOM 414 CA TYR A 27 2.424 -1.808 0.668 1.00 0.00 C ATOM 415 C TYR A 27 2.068 -0.730 -0.345 1.00 0.00 C ATOM 416 O TYR A 27 2.728 -0.604 -1.376 1.00 0.00 O ATOM 417 CB TYR A 27 3.924 -1.782 0.976 1.00 0.00 C ATOM 418 CG TYR A 27 4.341 -0.667 1.907 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.700 -0.480 3.125 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.380 0.192 1.573 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.080 0.532 3.982 1.00 0.00 C ATOM 422 CE2 TYR A 27 5.765 1.209 2.426 1.00 0.00 C ATOM 423 CZ TYR A 27 5.112 1.373 3.629 1.00 0.00 C ATOM 424 OH TYR A 27 5.484 2.389 4.477 1.00 0.00 O ATOM 0 H TYR A 27 2.719 -3.475 -0.553 1.00 0.00 H new ATOM 0 HA TYR A 27 1.882 -1.625 1.596 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.210 -2.736 1.418 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.475 -1.686 0.040 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.891 -1.138 3.406 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.895 0.063 0.632 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.571 0.664 4.925 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.573 1.871 2.152 1.00 0.00 H new ATOM 0 HH TYR A 27 4.684 2.798 4.869 1.00 0.00 H new ATOM 434 N CYS A 28 1.015 0.025 -0.065 1.00 0.00 N ATOM 435 CA CYS A 28 0.575 1.072 -0.977 1.00 0.00 C ATOM 436 C CYS A 28 0.730 2.446 -0.347 1.00 0.00 C ATOM 437 O CYS A 28 0.487 2.627 0.848 1.00 0.00 O ATOM 438 CB CYS A 28 -0.886 0.879 -1.377 1.00 0.00 C ATOM 439 SG CYS A 28 -1.370 -0.842 -1.731 1.00 0.00 S ATOM 0 H CYS A 28 0.452 -0.067 0.781 1.00 0.00 H new ATOM 0 HA CYS A 28 1.205 1.005 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.519 1.261 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.088 1.486 -2.260 1.00 0.00 H new ATOM 444 N CYS A 29 1.118 3.413 -1.153 1.00 0.00 N ATOM 445 CA CYS A 29 1.288 4.772 -0.682 1.00 0.00 C ATOM 446 C CYS A 29 0.064 5.610 -1.033 1.00 0.00 C ATOM 447 O CYS A 29 -0.432 5.563 -2.164 1.00 0.00 O ATOM 448 CB CYS A 29 2.557 5.376 -1.280 1.00 0.00 C ATOM 449 SG CYS A 29 4.053 4.398 -0.934 1.00 0.00 S ATOM 0 H CYS A 29 1.323 3.281 -2.144 1.00 0.00 H new ATOM 0 HA CYS A 29 1.391 4.764 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.433 5.468 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.691 6.384 -0.887 1.00 0.00 H new ATOM 454 N PRO A 30 -0.449 6.375 -0.061 1.00 0.00 N ATOM 455 CA PRO A 30 -1.625 7.224 -0.255 1.00 0.00 C ATOM 456 C PRO A 30 -1.334 8.417 -1.162 1.00 0.00 C ATOM 457 O PRO A 30 -0.187 8.840 -1.296 1.00 0.00 O ATOM 458 CB PRO A 30 -1.966 7.693 1.161 1.00 0.00 C ATOM 459 CG PRO A 30 -0.679 7.622 1.906 1.00 0.00 C ATOM 460 CD PRO A 30 0.081 6.468 1.313 1.00 0.00 C ATOM 0 HA PRO A 30 -2.439 6.688 -0.744 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.365 8.707 1.156 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.723 7.055 1.617 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.118 8.551 1.805 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.853 7.468 2.971 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.156 6.651 1.317 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.088 5.547 1.871 1.00 0.00 H new