USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 31:sc= 0.937 USER MOD Single : A 8 LYS NZ :NH3+ 171:sc=-0.00118 (180deg=-0.12) USER MOD Single : A 10 HIS : no HE2:sc= 0.899 K(o=0.9,f=-4.9!) USER MOD Single : A 12 LYS NZ :NH3+ -123:sc= 0.811 (180deg=-1.58!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0245 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.726 7.274 1.738 1.00 0.00 N ATOM 30 CA LEU A 3 5.377 6.227 2.691 1.00 0.00 C ATOM 31 C LEU A 3 4.665 5.068 1.992 1.00 0.00 C ATOM 32 O LEU A 3 3.926 5.268 1.025 1.00 0.00 O ATOM 33 CB LEU A 3 4.549 6.794 3.875 1.00 0.00 C ATOM 34 CG LEU A 3 3.087 7.243 3.624 1.00 0.00 C ATOM 35 CD1 LEU A 3 2.939 8.080 2.361 1.00 0.00 C ATOM 36 CD2 LEU A 3 2.140 6.051 3.602 1.00 0.00 C ATOM 0 HA LEU A 3 6.300 5.831 3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.530 6.034 4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.092 7.650 4.276 1.00 0.00 H new ATOM 0 HG LEU A 3 2.812 7.885 4.461 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.895 8.367 2.235 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.554 8.976 2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.262 7.497 1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.122 6.398 3.424 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.435 5.367 2.806 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.184 5.533 4.560 1.00 0.00 H new ATOM 48 N CYS A 4 4.906 3.861 2.481 1.00 0.00 N ATOM 49 CA CYS A 4 4.309 2.663 1.909 1.00 0.00 C ATOM 50 C CYS A 4 3.916 1.692 3.015 1.00 0.00 C ATOM 51 O CYS A 4 4.550 1.662 4.071 1.00 0.00 O ATOM 52 CB CYS A 4 5.296 1.973 0.964 1.00 0.00 C ATOM 53 SG CYS A 4 5.935 3.020 -0.385 1.00 0.00 S ATOM 0 H CYS A 4 5.516 3.684 3.279 1.00 0.00 H new ATOM 0 HA CYS A 4 3.421 2.958 1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.139 1.606 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.808 1.102 0.527 1.00 0.00 H new ATOM 58 N TYR A 5 2.884 0.894 2.771 1.00 0.00 N ATOM 59 CA TYR A 5 2.430 -0.085 3.752 1.00 0.00 C ATOM 60 C TYR A 5 1.749 -1.264 3.070 1.00 0.00 C ATOM 61 O TYR A 5 1.470 -1.223 1.870 1.00 0.00 O ATOM 62 CB TYR A 5 1.511 0.550 4.809 1.00 0.00 C ATOM 63 CG TYR A 5 0.470 1.517 4.279 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.394 1.170 3.246 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.349 2.785 4.834 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.347 2.060 2.786 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.598 3.679 4.378 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.443 3.314 3.356 1.00 0.00 C ATOM 69 OH TYR A 5 -2.391 4.204 2.906 1.00 0.00 O ATOM 0 H TYR A 5 2.346 0.905 1.904 1.00 0.00 H new ATOM 0 HA TYR A 5 3.312 -0.458 4.273 1.00 0.00 H new ATOM 0 HB2 TYR A 5 0.999 -0.249 5.345 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.132 1.075 5.535 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.320 0.191 2.796 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.009 3.076 5.638 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.013 1.776 1.985 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.675 4.661 4.821 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.178 3.712 2.590 1.00 0.00 H new ATOM 79 N CYS A 6 1.524 -2.323 3.834 1.00 0.00 N ATOM 80 CA CYS A 6 0.912 -3.534 3.308 1.00 0.00 C ATOM 81 C CYS A 6 -0.605 -3.413 3.184 1.00 0.00 C ATOM 82 O CYS A 6 -1.334 -3.513 4.176 1.00 0.00 O ATOM 83 CB CYS A 6 1.253 -4.727 4.205 1.00 0.00 C ATOM 84 SG CYS A 6 3.032 -5.121 4.321 1.00 0.00 S ATOM 0 H CYS A 6 1.758 -2.368 4.826 1.00 0.00 H new ATOM 0 HA CYS A 6 1.317 -3.687 2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.874 -4.529 5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.725 -5.605 3.833 1.00 0.00 H new ATOM 89 N GLY A 7 -1.069 -3.242 1.954 1.00 0.00 N ATOM 90 CA GLY A 7 -2.486 -3.159 1.686 1.00 0.00 C ATOM 91 C GLY A 7 -3.121 -4.533 1.731 1.00 0.00 C ATOM 92 O GLY A 7 -2.510 -5.519 1.298 1.00 0.00 O ATOM 0 H GLY A 7 -0.477 -3.159 1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.962 -2.509 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.650 -2.709 0.707 1.00 0.00 H new ATOM 96 N LYS A 8 -4.327 -4.611 2.269 1.00 0.00 N ATOM 97 CA LYS A 8 -5.026 -5.881 2.384 1.00 0.00 C ATOM 98 C LYS A 8 -5.767 -6.211 1.095 1.00 0.00 C ATOM 99 O LYS A 8 -6.780 -5.588 0.773 1.00 0.00 O ATOM 100 CB LYS A 8 -6.008 -5.841 3.558 1.00 0.00 C ATOM 101 CG LYS A 8 -5.365 -5.449 4.881 1.00 0.00 C ATOM 102 CD LYS A 8 -4.278 -6.431 5.291 1.00 0.00 C ATOM 103 CE LYS A 8 -3.571 -5.984 6.561 1.00 0.00 C ATOM 104 NZ LYS A 8 -4.504 -5.889 7.717 1.00 0.00 N ATOM 0 H LYS A 8 -4.843 -3.810 2.633 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.287 -6.661 2.565 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.806 -5.135 3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.472 -6.822 3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.939 -4.449 4.797 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.128 -5.406 5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.717 -7.417 5.446 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.551 -6.528 4.484 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.772 -6.687 6.797 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.103 -5.014 6.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.961 -5.731 8.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.160 -5.096 7.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.044 -6.774 7.801 1.00 0.00 H new ATOM 118 N GLY A 9 -5.259 -7.197 0.365 1.00 0.00 N ATOM 119 CA GLY A 9 -5.882 -7.610 -0.880 1.00 0.00 C ATOM 120 C GLY A 9 -5.624 -6.652 -2.032 1.00 0.00 C ATOM 121 O GLY A 9 -5.395 -7.082 -3.161 1.00 0.00 O ATOM 0 H GLY A 9 -4.421 -7.722 0.615 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.514 -8.600 -1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.957 -7.701 -0.727 1.00 0.00 H new ATOM 125 N HIS A 10 -5.673 -5.356 -1.754 1.00 0.00 N ATOM 126 CA HIS A 10 -5.456 -4.340 -2.775 1.00 0.00 C ATOM 127 C HIS A 10 -5.270 -2.979 -2.125 1.00 0.00 C ATOM 128 O HIS A 10 -5.615 -2.791 -0.959 1.00 0.00 O ATOM 129 CB HIS A 10 -6.639 -4.295 -3.757 1.00 0.00 C ATOM 130 CG HIS A 10 -7.945 -3.897 -3.128 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.244 -2.601 -2.754 1.00 0.00 N ATOM 132 CD2 HIS A 10 -9.022 -4.642 -2.783 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.444 -2.569 -2.208 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.940 -3.792 -2.214 1.00 0.00 N ATOM 0 H HIS A 10 -5.862 -4.982 -0.824 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.554 -4.598 -3.331 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.406 -3.594 -4.558 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.754 -5.277 -4.216 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -7.632 -1.795 -2.880 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -9.138 -5.706 -2.928 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.938 -1.690 -1.821 1.00 0.00 H new ATOM 143 N CYS A 11 -4.739 -2.037 -2.885 1.00 0.00 N ATOM 144 CA CYS A 11 -4.517 -0.690 -2.386 1.00 0.00 C ATOM 145 C CYS A 11 -5.819 0.099 -2.382 1.00 0.00 C ATOM 146 O CYS A 11 -6.786 -0.261 -3.065 1.00 0.00 O ATOM 147 CB CYS A 11 -3.485 0.038 -3.247 1.00 0.00 C ATOM 148 SG CYS A 11 -1.952 -0.905 -3.524 1.00 0.00 S ATOM 0 H CYS A 11 -4.453 -2.180 -3.853 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.141 -0.767 -1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.934 0.274 -4.212 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.235 0.987 -2.772 1.00 0.00 H new ATOM 153 N LYS A 12 -5.831 1.169 -1.614 1.00 0.00 N ATOM 154 CA LYS A 12 -6.987 2.043 -1.503 1.00 0.00 C ATOM 155 C LYS A 12 -6.850 3.190 -2.504 1.00 0.00 C ATOM 156 O LYS A 12 -5.742 3.489 -2.948 1.00 0.00 O ATOM 157 CB LYS A 12 -7.099 2.571 -0.064 1.00 0.00 C ATOM 158 CG LYS A 12 -8.286 3.489 0.181 1.00 0.00 C ATOM 159 CD LYS A 12 -8.438 3.856 1.654 1.00 0.00 C ATOM 160 CE LYS A 12 -7.240 4.635 2.190 1.00 0.00 C ATOM 161 NZ LYS A 12 -6.165 3.739 2.700 1.00 0.00 N ATOM 0 H LYS A 12 -5.036 1.461 -1.045 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.898 1.490 -1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.166 1.722 0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.183 3.108 0.185 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.167 4.399 -0.408 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.197 3.002 -0.166 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.342 4.451 1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.567 2.946 2.240 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.838 5.268 1.399 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.569 5.297 2.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.963 3.970 3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.476 2.749 2.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.304 3.871 2.132 1.00 0.00 H new ATOM 175 N ARG A 13 -7.968 3.817 -2.870 1.00 0.00 N ATOM 176 CA ARG A 13 -7.953 4.922 -3.827 1.00 0.00 C ATOM 177 C ARG A 13 -6.948 5.992 -3.397 1.00 0.00 C ATOM 178 O ARG A 13 -7.053 6.552 -2.305 1.00 0.00 O ATOM 179 CB ARG A 13 -9.352 5.535 -3.950 1.00 0.00 C ATOM 180 CG ARG A 13 -9.442 6.665 -4.966 1.00 0.00 C ATOM 181 CD ARG A 13 -10.829 7.298 -4.981 1.00 0.00 C ATOM 182 NE ARG A 13 -11.875 6.356 -5.395 1.00 0.00 N ATOM 183 CZ ARG A 13 -12.039 5.907 -6.645 1.00 0.00 C ATOM 184 NH1 ARG A 13 -11.256 6.347 -7.626 1.00 0.00 N ATOM 185 NH2 ARG A 13 -13.001 5.029 -6.913 1.00 0.00 N ATOM 0 H ARG A 13 -8.895 3.578 -2.518 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.651 4.532 -4.799 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.058 4.752 -4.228 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.661 5.911 -2.975 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.697 7.425 -4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.206 6.282 -5.959 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.061 7.679 -3.986 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.827 8.153 -5.657 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.522 6.020 -4.681 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.525 7.031 -7.428 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -11.386 6.001 -8.577 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.613 4.699 -6.166 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.127 4.686 -7.865 1.00 0.00 H new ATOM 199 N GLY A 14 -5.969 6.252 -4.256 1.00 0.00 N ATOM 200 CA GLY A 14 -4.948 7.232 -3.946 1.00 0.00 C ATOM 201 C GLY A 14 -3.592 6.582 -3.759 1.00 0.00 C ATOM 202 O GLY A 14 -2.551 7.206 -3.976 1.00 0.00 O ATOM 0 H GLY A 14 -5.865 5.799 -5.164 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.892 7.967 -4.749 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.223 7.770 -3.039 1.00 0.00 H new ATOM 206 N GLU A 15 -3.609 5.323 -3.352 1.00 0.00 N ATOM 207 CA GLU A 15 -2.390 4.566 -3.129 1.00 0.00 C ATOM 208 C GLU A 15 -1.917 3.919 -4.424 1.00 0.00 C ATOM 209 O GLU A 15 -2.693 3.263 -5.119 1.00 0.00 O ATOM 210 CB GLU A 15 -2.630 3.491 -2.075 1.00 0.00 C ATOM 211 CG GLU A 15 -3.191 4.026 -0.773 1.00 0.00 C ATOM 212 CD GLU A 15 -3.650 2.928 0.155 1.00 0.00 C ATOM 213 OE1 GLU A 15 -3.547 1.746 -0.217 1.00 0.00 O ATOM 214 OE2 GLU A 15 -4.134 3.249 1.257 1.00 0.00 O ATOM 0 H GLU A 15 -4.465 4.800 -3.168 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.618 5.251 -2.777 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.318 2.747 -2.478 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.690 2.978 -1.871 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.430 4.625 -0.273 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.029 4.689 -0.988 1.00 0.00 H new ATOM 221 N ARG A 16 -0.645 4.092 -4.737 1.00 0.00 N ATOM 222 CA ARG A 16 -0.080 3.507 -5.938 1.00 0.00 C ATOM 223 C ARG A 16 0.619 2.205 -5.580 1.00 0.00 C ATOM 224 O ARG A 16 1.528 2.189 -4.747 1.00 0.00 O ATOM 225 CB ARG A 16 0.895 4.489 -6.600 1.00 0.00 C ATOM 226 CG ARG A 16 1.346 4.083 -7.999 1.00 0.00 C ATOM 227 CD ARG A 16 2.734 3.451 -7.992 1.00 0.00 C ATOM 228 NE ARG A 16 3.295 3.342 -9.344 1.00 0.00 N ATOM 229 CZ ARG A 16 2.938 2.419 -10.243 1.00 0.00 C ATOM 230 NH1 ARG A 16 2.150 1.408 -9.893 1.00 0.00 N ATOM 231 NH2 ARG A 16 3.416 2.481 -11.483 1.00 0.00 N ATOM 0 H ARG A 16 0.014 4.632 -4.177 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.877 3.296 -6.651 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.423 5.470 -6.654 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.774 4.593 -5.964 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.629 3.378 -8.421 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.350 4.959 -8.647 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.401 4.048 -7.370 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.679 2.460 -7.541 1.00 0.00 H new ATOM 0 HE ARG A 16 4.008 4.018 -9.617 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.813 1.332 -8.933 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.882 0.708 -10.584 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.054 3.232 -11.747 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.145 1.778 -12.170 1.00 0.00 H new ATOM 245 N VAL A 17 0.183 1.117 -6.200 1.00 0.00 N ATOM 246 CA VAL A 17 0.760 -0.195 -5.941 1.00 0.00 C ATOM 247 C VAL A 17 2.223 -0.239 -6.375 1.00 0.00 C ATOM 248 O VAL A 17 2.571 0.196 -7.474 1.00 0.00 O ATOM 249 CB VAL A 17 -0.045 -1.313 -6.650 1.00 0.00 C ATOM 250 CG1 VAL A 17 -0.135 -1.065 -8.150 1.00 0.00 C ATOM 251 CG2 VAL A 17 0.561 -2.680 -6.367 1.00 0.00 C ATOM 0 H VAL A 17 -0.570 1.117 -6.888 1.00 0.00 H new ATOM 0 HA VAL A 17 0.710 -0.371 -4.866 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.058 -1.297 -6.247 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.706 -1.867 -8.618 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.632 -0.112 -8.332 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.868 -1.038 -8.575 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.021 -3.448 -6.875 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.589 -2.704 -6.729 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.550 -2.868 -5.293 1.00 0.00 H new ATOM 261 N ARG A 18 3.073 -0.751 -5.500 1.00 0.00 N ATOM 262 CA ARG A 18 4.497 -0.851 -5.780 1.00 0.00 C ATOM 263 C ARG A 18 4.859 -2.285 -6.151 1.00 0.00 C ATOM 264 O ARG A 18 5.621 -2.525 -7.085 1.00 0.00 O ATOM 265 CB ARG A 18 5.309 -0.408 -4.560 1.00 0.00 C ATOM 266 CG ARG A 18 6.815 -0.458 -4.770 1.00 0.00 C ATOM 267 CD ARG A 18 7.318 0.741 -5.561 1.00 0.00 C ATOM 268 NE ARG A 18 7.194 1.993 -4.807 1.00 0.00 N ATOM 269 CZ ARG A 18 7.903 2.291 -3.710 1.00 0.00 C ATOM 270 NH1 ARG A 18 8.827 1.449 -3.253 1.00 0.00 N ATOM 271 NH2 ARG A 18 7.694 3.438 -3.075 1.00 0.00 N ATOM 0 H ARG A 18 2.800 -1.106 -4.584 1.00 0.00 H new ATOM 0 HA ARG A 18 4.734 -0.196 -6.619 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.023 0.610 -4.295 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.049 -1.043 -3.713 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.316 -0.490 -3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.078 -1.376 -5.296 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.362 0.584 -5.832 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.756 0.822 -6.492 1.00 0.00 H new ATOM 0 HE ARG A 18 6.522 2.684 -5.141 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.000 0.569 -3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.362 1.684 -2.417 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.993 4.093 -3.422 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.234 3.664 -2.240 1.00 0.00 H new ATOM 285 N GLY A 19 4.309 -3.228 -5.400 1.00 0.00 N ATOM 286 CA GLY A 19 4.575 -4.632 -5.636 1.00 0.00 C ATOM 287 C GLY A 19 4.113 -5.477 -4.471 1.00 0.00 C ATOM 288 O GLY A 19 3.026 -5.264 -3.943 1.00 0.00 O ATOM 0 H GLY A 19 3.676 -3.042 -4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.068 -4.953 -6.546 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.643 -4.781 -5.796 1.00 0.00 H new ATOM 292 N THR A 20 4.937 -6.421 -4.051 1.00 0.00 N ATOM 293 CA THR A 20 4.598 -7.275 -2.925 1.00 0.00 C ATOM 294 C THR A 20 5.074 -6.658 -1.614 1.00 0.00 C ATOM 295 O THR A 20 6.162 -6.090 -1.549 1.00 0.00 O ATOM 296 CB THR A 20 5.213 -8.673 -3.088 1.00 0.00 C ATOM 297 OG1 THR A 20 6.575 -8.556 -3.525 1.00 0.00 O ATOM 298 CG2 THR A 20 4.422 -9.504 -4.089 1.00 0.00 C ATOM 0 H THR A 20 5.845 -6.616 -4.472 1.00 0.00 H new ATOM 0 HA THR A 20 3.512 -7.369 -2.901 1.00 0.00 H new ATOM 0 HB THR A 20 5.180 -9.176 -2.122 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.964 -9.450 -3.626 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.879 -10.489 -4.186 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.395 -9.613 -3.741 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.425 -9.006 -5.059 1.00 0.00 H new ATOM 306 N CYS A 21 4.255 -6.766 -0.578 1.00 0.00 N ATOM 307 CA CYS A 21 4.605 -6.214 0.727 1.00 0.00 C ATOM 308 C CYS A 21 5.023 -7.332 1.671 1.00 0.00 C ATOM 309 O CYS A 21 5.999 -7.213 2.407 1.00 0.00 O ATOM 310 CB CYS A 21 3.420 -5.444 1.317 1.00 0.00 C ATOM 311 SG CYS A 21 3.854 -4.290 2.660 1.00 0.00 S ATOM 0 H CYS A 21 3.347 -7.228 -0.613 1.00 0.00 H new ATOM 0 HA CYS A 21 5.440 -5.525 0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.934 -4.884 0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.690 -6.160 1.694 1.00 0.00 H new ATOM 316 N GLY A 22 4.278 -8.427 1.630 1.00 0.00 N ATOM 317 CA GLY A 22 4.574 -9.564 2.470 1.00 0.00 C ATOM 318 C GLY A 22 3.619 -10.703 2.203 1.00 0.00 C ATOM 319 O GLY A 22 2.995 -10.749 1.138 1.00 0.00 O ATOM 0 H GLY A 22 3.467 -8.546 1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.597 -9.895 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.511 -9.271 3.518 1.00 0.00 H new ATOM 323 N ILE A 23 3.486 -11.612 3.160 1.00 0.00 N ATOM 324 CA ILE A 23 2.586 -12.745 3.003 1.00 0.00 C ATOM 325 C ILE A 23 1.145 -12.277 2.846 1.00 0.00 C ATOM 326 O ILE A 23 0.541 -11.748 3.776 1.00 0.00 O ATOM 327 CB ILE A 23 2.686 -13.739 4.178 1.00 0.00 C ATOM 328 CG1 ILE A 23 2.612 -13.010 5.526 1.00 0.00 C ATOM 329 CG2 ILE A 23 3.969 -14.552 4.073 1.00 0.00 C ATOM 330 CD1 ILE A 23 2.593 -13.938 6.723 1.00 0.00 C ATOM 0 H ILE A 23 3.987 -11.587 4.048 1.00 0.00 H new ATOM 0 HA ILE A 23 2.896 -13.266 2.097 1.00 0.00 H new ATOM 0 HB ILE A 23 1.837 -14.420 4.122 1.00 0.00 H new ATOM 0 HG12 ILE A 23 3.466 -12.338 5.612 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.716 -12.390 5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.027 -15.250 4.908 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.972 -15.108 3.135 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.828 -13.881 4.100 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.540 -13.349 7.639 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.724 -14.593 6.662 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.501 -14.540 6.731 1.00 0.00 H new ATOM 342 N ARG A 24 0.619 -12.466 1.641 1.00 0.00 N ATOM 343 CA ARG A 24 -0.744 -12.060 1.296 1.00 0.00 C ATOM 344 C ARG A 24 -0.934 -10.552 1.474 1.00 0.00 C ATOM 345 O ARG A 24 -2.042 -10.086 1.733 1.00 0.00 O ATOM 346 CB ARG A 24 -1.775 -12.820 2.143 1.00 0.00 C ATOM 347 CG ARG A 24 -1.803 -14.321 1.890 1.00 0.00 C ATOM 348 CD ARG A 24 -2.200 -14.641 0.456 1.00 0.00 C ATOM 349 NE ARG A 24 -2.349 -16.083 0.225 1.00 0.00 N ATOM 350 CZ ARG A 24 -1.340 -16.961 0.227 1.00 0.00 C ATOM 351 NH1 ARG A 24 -0.088 -16.549 0.408 1.00 0.00 N ATOM 352 NH2 ARG A 24 -1.588 -18.254 0.035 1.00 0.00 N ATOM 0 H ARG A 24 1.125 -12.906 0.872 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.902 -12.308 0.246 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.563 -12.644 3.198 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.765 -12.410 1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.820 -14.744 2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.506 -14.793 2.577 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.139 -14.139 0.221 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.447 -14.243 -0.224 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.288 -16.441 0.051 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.108 -15.558 0.547 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.676 -17.225 0.408 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.545 -18.573 -0.113 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.821 -18.926 0.036 1.00 0.00 H new ATOM 366 N PHE A 25 0.149 -9.792 1.328 1.00 0.00 N ATOM 367 CA PHE A 25 0.078 -8.344 1.472 1.00 0.00 C ATOM 368 C PHE A 25 0.597 -7.646 0.226 1.00 0.00 C ATOM 369 O PHE A 25 1.618 -8.043 -0.346 1.00 0.00 O ATOM 370 CB PHE A 25 0.881 -7.865 2.681 1.00 0.00 C ATOM 371 CG PHE A 25 0.386 -8.381 4.003 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.965 -8.367 4.310 1.00 0.00 C ATOM 373 CD2 PHE A 25 1.278 -8.876 4.942 1.00 0.00 C ATOM 374 CE1 PHE A 25 -1.418 -8.840 5.527 1.00 0.00 C ATOM 375 CE2 PHE A 25 0.831 -9.349 6.161 1.00 0.00 C ATOM 376 CZ PHE A 25 -0.519 -9.330 6.453 1.00 0.00 C ATOM 0 H PHE A 25 1.078 -10.153 1.112 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.972 -8.090 1.619 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.920 -8.167 2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.866 -6.775 2.702 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.672 -7.982 3.590 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.334 -8.892 4.718 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.474 -8.826 5.753 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.536 -9.733 6.884 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.871 -9.698 7.405 1.00 0.00 H new ATOM 386 N LEU A 26 -0.101 -6.599 -0.176 1.00 0.00 N ATOM 387 CA LEU A 26 0.281 -5.824 -1.348 1.00 0.00 C ATOM 388 C LEU A 26 1.020 -4.563 -0.915 1.00 0.00 C ATOM 389 O LEU A 26 0.616 -3.903 0.032 1.00 0.00 O ATOM 390 CB LEU A 26 -0.970 -5.461 -2.155 1.00 0.00 C ATOM 391 CG LEU A 26 -0.713 -4.919 -3.562 1.00 0.00 C ATOM 392 CD1 LEU A 26 -0.065 -5.983 -4.434 1.00 0.00 C ATOM 393 CD2 LEU A 26 -2.012 -4.436 -4.188 1.00 0.00 C ATOM 0 H LEU A 26 -0.941 -6.262 0.294 1.00 0.00 H new ATOM 0 HA LEU A 26 0.945 -6.418 -1.976 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.599 -6.348 -2.236 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.538 -4.717 -1.596 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.029 -4.074 -3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.110 -5.579 -5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.885 -6.286 -3.993 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.725 -6.848 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.813 -4.053 -5.189 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.716 -5.265 -4.250 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.439 -3.643 -3.574 1.00 0.00 H new ATOM 405 N TYR A 27 2.104 -4.227 -1.595 1.00 0.00 N ATOM 406 CA TYR A 27 2.867 -3.034 -1.249 1.00 0.00 C ATOM 407 C TYR A 27 2.183 -1.819 -1.858 1.00 0.00 C ATOM 408 O TYR A 27 2.097 -1.701 -3.082 1.00 0.00 O ATOM 409 CB TYR A 27 4.304 -3.155 -1.757 1.00 0.00 C ATOM 410 CG TYR A 27 5.315 -2.350 -0.968 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.179 -2.174 0.403 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.415 -1.783 -1.595 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.110 -1.453 1.125 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.349 -1.059 -0.881 1.00 0.00 C ATOM 415 CZ TYR A 27 7.193 -0.898 0.478 1.00 0.00 C ATOM 416 OH TYR A 27 8.123 -0.179 1.190 1.00 0.00 O ATOM 0 H TYR A 27 2.475 -4.757 -2.384 1.00 0.00 H new ATOM 0 HA TYR A 27 2.904 -2.923 -0.165 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.597 -4.205 -1.736 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.337 -2.836 -2.799 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.332 -2.608 0.913 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.543 -1.910 -2.660 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.990 -1.325 2.191 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.198 -0.621 -1.386 1.00 0.00 H new ATOM 0 HH TYR A 27 8.823 0.142 0.583 1.00 0.00 H new ATOM 426 N CYS A 28 1.671 -0.939 -1.014 1.00 0.00 N ATOM 427 CA CYS A 28 0.961 0.234 -1.494 1.00 0.00 C ATOM 428 C CYS A 28 1.578 1.521 -0.967 1.00 0.00 C ATOM 429 O CYS A 28 1.908 1.626 0.216 1.00 0.00 O ATOM 430 CB CYS A 28 -0.508 0.147 -1.080 1.00 0.00 C ATOM 431 SG CYS A 28 -1.342 -1.372 -1.647 1.00 0.00 S ATOM 0 H CYS A 28 1.733 -1.014 0.001 1.00 0.00 H new ATOM 0 HA CYS A 28 1.037 0.255 -2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.574 0.203 0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.040 1.012 -1.476 1.00 0.00 H new ATOM 436 N CYS A 29 1.724 2.495 -1.855 1.00 0.00 N ATOM 437 CA CYS A 29 2.288 3.786 -1.499 1.00 0.00 C ATOM 438 C CYS A 29 1.351 4.891 -1.975 1.00 0.00 C ATOM 439 O CYS A 29 1.325 5.223 -3.162 1.00 0.00 O ATOM 440 CB CYS A 29 3.659 3.963 -2.149 1.00 0.00 C ATOM 441 SG CYS A 29 4.770 2.529 -1.972 1.00 0.00 S ATOM 0 H CYS A 29 1.456 2.412 -2.836 1.00 0.00 H new ATOM 0 HA CYS A 29 2.404 3.839 -0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.520 4.170 -3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.143 4.838 -1.714 1.00 0.00 H new ATOM 446 N PRO A 30 0.545 5.455 -1.069 1.00 0.00 N ATOM 447 CA PRO A 30 -0.414 6.505 -1.414 1.00 0.00 C ATOM 448 C PRO A 30 0.237 7.829 -1.780 1.00 0.00 C ATOM 449 O PRO A 30 1.222 8.250 -1.170 1.00 0.00 O ATOM 450 CB PRO A 30 -1.259 6.654 -0.153 1.00 0.00 C ATOM 451 CG PRO A 30 -0.390 6.165 0.953 1.00 0.00 C ATOM 452 CD PRO A 30 0.486 5.096 0.359 1.00 0.00 C ATOM 0 HA PRO A 30 -0.986 6.234 -2.301 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.553 7.692 0.005 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.177 6.070 -0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.211 6.977 1.364 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.989 5.766 1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.477 5.091 0.813 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.063 4.102 0.506 1.00 0.00 H new