USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 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 Set 1.1: A 5 TYR OH : rot -54:sc= 2.22 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 154:sc= -0.54! (180deg=-2.65!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.0485 X(o=-0.048,f=-0.45) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 4.505 7.237 3.405 1.00 0.00 N ATOM 30 CA LEU A 3 3.682 6.374 4.248 1.00 0.00 C ATOM 31 C LEU A 3 3.427 5.035 3.561 1.00 0.00 C ATOM 32 O LEU A 3 2.283 4.633 3.360 1.00 0.00 O ATOM 33 CB LEU A 3 2.345 7.049 4.593 1.00 0.00 C ATOM 34 CG LEU A 3 2.424 8.241 5.558 1.00 0.00 C ATOM 35 CD1 LEU A 3 2.988 9.475 4.868 1.00 0.00 C ATOM 36 CD2 LEU A 3 1.051 8.540 6.139 1.00 0.00 C ATOM 0 HA LEU A 3 4.228 6.198 5.175 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.881 7.387 3.666 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.683 6.299 5.026 1.00 0.00 H new ATOM 0 HG LEU A 3 3.101 7.973 6.369 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.031 10.301 5.578 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.991 9.260 4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.346 9.749 4.031 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.121 9.387 6.821 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.359 8.781 5.332 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.687 7.667 6.681 1.00 0.00 H new ATOM 48 N CYS A 4 4.501 4.356 3.202 1.00 0.00 N ATOM 49 CA CYS A 4 4.406 3.066 2.538 1.00 0.00 C ATOM 50 C CYS A 4 4.044 1.969 3.535 1.00 0.00 C ATOM 51 O CYS A 4 4.514 1.973 4.673 1.00 0.00 O ATOM 52 CB CYS A 4 5.719 2.731 1.839 1.00 0.00 C ATOM 53 SG CYS A 4 6.151 3.861 0.474 1.00 0.00 S ATOM 0 H CYS A 4 5.456 4.678 3.360 1.00 0.00 H new ATOM 0 HA CYS A 4 3.615 3.125 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.523 2.745 2.575 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.661 1.715 1.449 1.00 0.00 H new ATOM 58 N TYR A 5 3.206 1.037 3.103 1.00 0.00 N ATOM 59 CA TYR A 5 2.770 -0.063 3.952 1.00 0.00 C ATOM 60 C TYR A 5 2.251 -1.213 3.102 1.00 0.00 C ATOM 61 O TYR A 5 1.866 -1.016 1.949 1.00 0.00 O ATOM 62 CB TYR A 5 1.695 0.403 4.948 1.00 0.00 C ATOM 63 CG TYR A 5 0.665 1.355 4.367 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.048 1.036 3.217 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.412 2.579 4.974 1.00 0.00 C ATOM 66 CE1 TYR A 5 -0.979 1.908 2.691 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.519 3.457 4.452 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.210 3.116 3.311 1.00 0.00 C ATOM 69 OH TYR A 5 -2.135 3.988 2.781 1.00 0.00 O ATOM 0 H TYR A 5 2.812 1.021 2.162 1.00 0.00 H new ATOM 0 HA TYR A 5 3.629 -0.414 4.525 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.179 -0.473 5.342 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.186 0.890 5.791 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.130 0.090 2.727 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.952 2.849 5.869 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.524 1.644 1.797 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.703 4.405 4.936 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.925 4.155 1.838 1.00 0.00 H new ATOM 79 N CYS A 6 2.262 -2.412 3.658 1.00 0.00 N ATOM 80 CA CYS A 6 1.802 -3.584 2.933 1.00 0.00 C ATOM 81 C CYS A 6 0.277 -3.676 2.954 1.00 0.00 C ATOM 82 O CYS A 6 -0.334 -3.884 4.005 1.00 0.00 O ATOM 83 CB CYS A 6 2.432 -4.848 3.523 1.00 0.00 C ATOM 84 SG CYS A 6 4.254 -4.789 3.581 1.00 0.00 S ATOM 0 H CYS A 6 2.584 -2.600 4.608 1.00 0.00 H new ATOM 0 HA CYS A 6 2.115 -3.492 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.048 -4.999 4.532 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.122 -5.710 2.932 1.00 0.00 H new ATOM 89 N GLY A 7 -0.320 -3.524 1.780 1.00 0.00 N ATOM 90 CA GLY A 7 -1.756 -3.601 1.645 1.00 0.00 C ATOM 91 C GLY A 7 -2.233 -5.035 1.608 1.00 0.00 C ATOM 92 O GLY A 7 -1.559 -5.907 1.055 1.00 0.00 O ATOM 0 H GLY A 7 0.177 -3.346 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.229 -3.080 2.478 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.065 -3.090 0.733 1.00 0.00 H new ATOM 96 N LYS A 8 -3.390 -5.284 2.200 1.00 0.00 N ATOM 97 CA LYS A 8 -3.952 -6.623 2.238 1.00 0.00 C ATOM 98 C LYS A 8 -4.767 -6.909 0.980 1.00 0.00 C ATOM 99 O LYS A 8 -5.812 -6.298 0.744 1.00 0.00 O ATOM 100 CB LYS A 8 -4.810 -6.796 3.499 1.00 0.00 C ATOM 101 CG LYS A 8 -5.841 -5.694 3.704 1.00 0.00 C ATOM 102 CD LYS A 8 -6.506 -5.786 5.071 1.00 0.00 C ATOM 103 CE LYS A 8 -5.513 -5.521 6.194 1.00 0.00 C ATOM 104 NZ LYS A 8 -6.171 -5.528 7.531 1.00 0.00 N ATOM 0 H LYS A 8 -3.959 -4.574 2.662 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.134 -7.343 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.325 -7.755 3.447 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.155 -6.833 4.369 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.359 -4.722 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.601 -5.758 2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.322 -5.066 5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.944 -6.776 5.198 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.729 -6.278 6.171 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.030 -4.557 6.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.461 -5.344 8.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.902 -4.789 7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.610 -6.456 7.697 1.00 0.00 H new ATOM 118 N GLY A 9 -4.281 -7.843 0.173 1.00 0.00 N ATOM 119 CA GLY A 9 -4.965 -8.210 -1.052 1.00 0.00 C ATOM 120 C GLY A 9 -4.809 -7.188 -2.167 1.00 0.00 C ATOM 121 O GLY A 9 -4.651 -7.557 -3.327 1.00 0.00 O ATOM 0 H GLY A 9 -3.417 -8.357 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.585 -9.172 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.026 -8.344 -0.840 1.00 0.00 H new ATOM 125 N HIS A 10 -4.871 -5.905 -1.823 1.00 0.00 N ATOM 126 CA HIS A 10 -4.751 -4.837 -2.813 1.00 0.00 C ATOM 127 C HIS A 10 -4.619 -3.485 -2.127 1.00 0.00 C ATOM 128 O HIS A 10 -5.052 -3.318 -0.986 1.00 0.00 O ATOM 129 CB HIS A 10 -5.972 -4.822 -3.748 1.00 0.00 C ATOM 130 CG HIS A 10 -7.258 -4.437 -3.072 1.00 0.00 C ATOM 131 ND1 HIS A 10 -7.798 -5.140 -2.013 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.108 -3.409 -3.308 1.00 0.00 C ATOM 133 CE1 HIS A 10 -8.922 -4.562 -1.631 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.133 -3.509 -2.398 1.00 0.00 N ATOM 0 H HIS A 10 -5.004 -5.578 -0.866 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.855 -5.027 -3.404 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.782 -4.127 -4.566 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.089 -5.811 -4.191 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.000 -2.651 -4.070 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.561 -4.895 -0.826 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -9.927 -2.873 -2.327 1.00 0.00 H new ATOM 143 N CYS A 11 -4.040 -2.525 -2.832 1.00 0.00 N ATOM 144 CA CYS A 11 -3.871 -1.182 -2.299 1.00 0.00 C ATOM 145 C CYS A 11 -5.188 -0.418 -2.393 1.00 0.00 C ATOM 146 O CYS A 11 -6.092 -0.801 -3.142 1.00 0.00 O ATOM 147 CB CYS A 11 -2.785 -0.424 -3.065 1.00 0.00 C ATOM 148 SG CYS A 11 -1.217 -1.332 -3.253 1.00 0.00 S ATOM 0 H CYS A 11 -3.678 -2.652 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.568 -1.264 -1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.165 -0.173 -4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.586 0.517 -2.552 1.00 0.00 H new ATOM 153 N LYS A 12 -5.288 0.657 -1.633 1.00 0.00 N ATOM 154 CA LYS A 12 -6.481 1.487 -1.622 1.00 0.00 C ATOM 155 C LYS A 12 -6.476 2.455 -2.801 1.00 0.00 C ATOM 156 O LYS A 12 -5.425 2.993 -3.172 1.00 0.00 O ATOM 157 CB LYS A 12 -6.581 2.251 -0.300 1.00 0.00 C ATOM 158 CG LYS A 12 -6.846 1.349 0.897 1.00 0.00 C ATOM 159 CD LYS A 12 -6.765 2.105 2.217 1.00 0.00 C ATOM 160 CE LYS A 12 -5.335 2.200 2.737 1.00 0.00 C ATOM 161 NZ LYS A 12 -4.468 3.044 1.874 1.00 0.00 N ATOM 0 H LYS A 12 -4.549 0.979 -1.008 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.353 0.840 -1.718 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.654 2.800 -0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.380 2.989 -0.374 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.834 0.898 0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.123 0.534 0.902 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.170 3.108 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.388 1.605 2.959 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.346 2.610 3.747 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.910 1.199 2.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.691 3.438 2.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.075 2.465 1.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.030 3.820 1.470 1.00 0.00 H new ATOM 175 N ARG A 13 -7.658 2.660 -3.384 1.00 0.00 N ATOM 176 CA ARG A 13 -7.825 3.552 -4.530 1.00 0.00 C ATOM 177 C ARG A 13 -7.280 4.942 -4.223 1.00 0.00 C ATOM 178 O ARG A 13 -7.948 5.762 -3.595 1.00 0.00 O ATOM 179 CB ARG A 13 -9.306 3.644 -4.915 1.00 0.00 C ATOM 180 CG ARG A 13 -9.577 4.568 -6.093 1.00 0.00 C ATOM 181 CD ARG A 13 -11.070 4.748 -6.328 1.00 0.00 C ATOM 182 NE ARG A 13 -11.353 5.695 -7.413 1.00 0.00 N ATOM 183 CZ ARG A 13 -11.151 5.444 -8.710 1.00 0.00 C ATOM 184 NH1 ARG A 13 -10.719 4.249 -9.106 1.00 0.00 N ATOM 185 NH2 ARG A 13 -11.401 6.387 -9.615 1.00 0.00 N ATOM 0 H ARG A 13 -8.522 2.214 -3.076 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.262 3.140 -5.367 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.672 2.646 -5.156 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.875 3.993 -4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -9.117 5.539 -5.909 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.113 4.160 -6.991 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.517 3.783 -6.565 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.540 5.100 -5.410 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.730 6.608 -7.159 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.540 3.518 -8.418 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.567 4.065 -10.098 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.746 7.300 -9.318 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.247 6.197 -10.605 1.00 0.00 H new ATOM 199 N GLY A 14 -6.057 5.185 -4.660 1.00 0.00 N ATOM 200 CA GLY A 14 -5.417 6.455 -4.424 1.00 0.00 C ATOM 201 C GLY A 14 -3.915 6.311 -4.391 1.00 0.00 C ATOM 202 O GLY A 14 -3.188 7.132 -4.953 1.00 0.00 O ATOM 0 H GLY A 14 -5.491 4.515 -5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.700 7.159 -5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.766 6.871 -3.479 1.00 0.00 H new ATOM 206 N GLU A 15 -3.446 5.249 -3.745 1.00 0.00 N ATOM 207 CA GLU A 15 -2.017 4.989 -3.650 1.00 0.00 C ATOM 208 C GLU A 15 -1.529 4.179 -4.846 1.00 0.00 C ATOM 209 O GLU A 15 -2.292 3.909 -5.775 1.00 0.00 O ATOM 210 CB GLU A 15 -1.691 4.288 -2.331 1.00 0.00 C ATOM 211 CG GLU A 15 -2.530 3.059 -2.052 1.00 0.00 C ATOM 212 CD GLU A 15 -2.690 2.808 -0.570 1.00 0.00 C ATOM 213 OE1 GLU A 15 -2.217 3.636 0.230 1.00 0.00 O ATOM 214 OE2 GLU A 15 -3.324 1.802 -0.194 1.00 0.00 O ATOM 0 H GLU A 15 -4.034 4.557 -3.281 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.490 5.943 -3.665 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.639 4.002 -2.336 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.824 4.997 -1.514 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.513 3.180 -2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.067 2.190 -2.519 1.00 0.00 H new ATOM 221 N ARG A 16 -0.256 3.813 -4.837 1.00 0.00 N ATOM 222 CA ARG A 16 0.327 3.053 -5.935 1.00 0.00 C ATOM 223 C ARG A 16 1.136 1.871 -5.421 1.00 0.00 C ATOM 224 O ARG A 16 1.778 1.952 -4.371 1.00 0.00 O ATOM 225 CB ARG A 16 1.213 3.951 -6.805 1.00 0.00 C ATOM 226 CG ARG A 16 0.442 5.001 -7.590 1.00 0.00 C ATOM 227 CD ARG A 16 -0.539 4.361 -8.567 1.00 0.00 C ATOM 228 NE ARG A 16 -1.288 5.360 -9.335 1.00 0.00 N ATOM 229 CZ ARG A 16 -2.226 6.160 -8.819 1.00 0.00 C ATOM 230 NH1 ARG A 16 -2.609 6.016 -7.555 1.00 0.00 N ATOM 231 NH2 ARG A 16 -2.807 7.081 -9.582 1.00 0.00 N ATOM 0 H ARG A 16 0.394 4.030 -4.082 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.494 2.670 -6.541 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.943 4.451 -6.169 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.772 3.327 -7.503 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.100 5.647 -6.900 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.141 5.634 -8.137 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.005 3.712 -9.253 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.237 3.730 -8.017 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.079 5.451 -10.329 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.187 5.292 -6.973 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.325 6.629 -7.166 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.537 7.177 -10.561 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.523 7.692 -9.188 1.00 0.00 H new ATOM 245 N VAL A 17 1.092 0.780 -6.173 1.00 0.00 N ATOM 246 CA VAL A 17 1.809 -0.440 -5.828 1.00 0.00 C ATOM 247 C VAL A 17 3.309 -0.275 -6.063 1.00 0.00 C ATOM 248 O VAL A 17 3.731 0.318 -7.056 1.00 0.00 O ATOM 249 CB VAL A 17 1.303 -1.637 -6.665 1.00 0.00 C ATOM 250 CG1 VAL A 17 1.931 -2.940 -6.191 1.00 0.00 C ATOM 251 CG2 VAL A 17 -0.217 -1.724 -6.620 1.00 0.00 C ATOM 0 H VAL A 17 0.558 0.716 -7.040 1.00 0.00 H new ATOM 0 HA VAL A 17 1.625 -0.634 -4.771 1.00 0.00 H new ATOM 0 HB VAL A 17 1.605 -1.474 -7.699 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.558 -3.765 -6.797 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.015 -2.879 -6.290 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.671 -3.110 -5.146 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.551 -2.574 -7.216 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.544 -1.854 -5.588 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.646 -0.807 -7.024 1.00 0.00 H new ATOM 261 N ARG A 18 4.105 -0.804 -5.148 1.00 0.00 N ATOM 262 CA ARG A 18 5.555 -0.728 -5.256 1.00 0.00 C ATOM 263 C ARG A 18 6.166 -2.122 -5.338 1.00 0.00 C ATOM 264 O ARG A 18 7.197 -2.319 -5.976 1.00 0.00 O ATOM 265 CB ARG A 18 6.153 0.041 -4.080 1.00 0.00 C ATOM 266 CG ARG A 18 5.965 1.544 -4.184 1.00 0.00 C ATOM 267 CD ARG A 18 6.521 2.078 -5.493 1.00 0.00 C ATOM 268 NE ARG A 18 6.496 3.539 -5.553 1.00 0.00 N ATOM 269 CZ ARG A 18 6.834 4.243 -6.633 1.00 0.00 C ATOM 270 NH1 ARG A 18 7.173 3.616 -7.756 1.00 0.00 N ATOM 271 NH2 ARG A 18 6.824 5.571 -6.594 1.00 0.00 N ATOM 0 H ARG A 18 3.770 -1.293 -4.318 1.00 0.00 H new ATOM 0 HA ARG A 18 5.791 -0.190 -6.174 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.696 -0.312 -3.155 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.218 -0.181 -4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.905 1.786 -4.110 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.463 2.034 -3.347 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.546 1.729 -5.619 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.942 1.673 -6.323 1.00 0.00 H new ATOM 0 HE ARG A 18 6.203 4.049 -4.720 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.174 2.597 -7.791 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.432 4.155 -8.583 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.557 6.054 -5.736 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.083 6.107 -7.422 1.00 0.00 H new ATOM 285 N GLY A 19 5.524 -3.085 -4.691 1.00 0.00 N ATOM 286 CA GLY A 19 6.020 -4.445 -4.708 1.00 0.00 C ATOM 287 C GLY A 19 5.149 -5.371 -3.891 1.00 0.00 C ATOM 288 O GLY A 19 3.933 -5.211 -3.858 1.00 0.00 O ATOM 0 H GLY A 19 4.668 -2.948 -4.154 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.065 -4.802 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.038 -4.465 -4.318 1.00 0.00 H new ATOM 292 N THR A 20 5.767 -6.329 -3.221 1.00 0.00 N ATOM 293 CA THR A 20 5.047 -7.285 -2.392 1.00 0.00 C ATOM 294 C THR A 20 5.773 -7.494 -1.070 1.00 0.00 C ATOM 295 O THR A 20 7.001 -7.409 -1.015 1.00 0.00 O ATOM 296 CB THR A 20 4.894 -8.640 -3.110 1.00 0.00 C ATOM 297 OG1 THR A 20 6.128 -8.992 -3.751 1.00 0.00 O ATOM 298 CG2 THR A 20 3.775 -8.592 -4.140 1.00 0.00 C ATOM 0 H THR A 20 6.778 -6.467 -3.235 1.00 0.00 H new ATOM 0 HA THR A 20 4.055 -6.876 -2.202 1.00 0.00 H new ATOM 0 HB THR A 20 4.640 -9.394 -2.365 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.027 -9.855 -4.205 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.690 -9.562 -4.631 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.834 -8.353 -3.644 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.998 -7.827 -4.884 1.00 0.00 H new ATOM 306 N CYS A 21 5.022 -7.764 -0.013 1.00 0.00 N ATOM 307 CA CYS A 21 5.610 -7.980 1.302 1.00 0.00 C ATOM 308 C CYS A 21 4.642 -8.728 2.206 1.00 0.00 C ATOM 309 O CYS A 21 3.734 -8.140 2.786 1.00 0.00 O ATOM 310 CB CYS A 21 6.019 -6.645 1.936 1.00 0.00 C ATOM 311 SG CYS A 21 4.821 -5.290 1.695 1.00 0.00 S ATOM 0 H CYS A 21 4.005 -7.839 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 21 6.505 -8.590 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.166 -6.796 3.005 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.980 -6.340 1.522 1.00 0.00 H new ATOM 316 N GLY A 22 4.840 -10.033 2.307 1.00 0.00 N ATOM 317 CA GLY A 22 3.972 -10.850 3.127 1.00 0.00 C ATOM 318 C GLY A 22 2.963 -11.607 2.292 1.00 0.00 C ATOM 319 O GLY A 22 2.584 -11.155 1.209 1.00 0.00 O ATOM 0 H GLY A 22 5.588 -10.541 1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.572 -11.556 3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.449 -10.218 3.845 1.00 0.00 H new ATOM 323 N ILE A 23 2.533 -12.763 2.781 1.00 0.00 N ATOM 324 CA ILE A 23 1.566 -13.577 2.061 1.00 0.00 C ATOM 325 C ILE A 23 0.274 -12.800 1.824 1.00 0.00 C ATOM 326 O ILE A 23 -0.345 -12.315 2.769 1.00 0.00 O ATOM 327 CB ILE A 23 1.256 -14.896 2.805 1.00 0.00 C ATOM 328 CG1 ILE A 23 0.903 -14.625 4.274 1.00 0.00 C ATOM 329 CG2 ILE A 23 2.440 -15.847 2.702 1.00 0.00 C ATOM 330 CD1 ILE A 23 0.485 -15.863 5.040 1.00 0.00 C ATOM 0 H ILE A 23 2.838 -13.156 3.671 1.00 0.00 H new ATOM 0 HA ILE A 23 2.014 -13.829 1.100 1.00 0.00 H new ATOM 0 HB ILE A 23 0.392 -15.364 2.334 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.765 -14.177 4.768 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.096 -13.894 4.315 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.210 -16.773 3.230 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.640 -16.067 1.653 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.319 -15.383 3.149 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.251 -15.592 6.070 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.396 -16.301 4.571 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.299 -16.588 5.031 1.00 0.00 H new ATOM 342 N ARG A 24 -0.092 -12.679 0.545 1.00 0.00 N ATOM 343 CA ARG A 24 -1.288 -11.956 0.084 1.00 0.00 C ATOM 344 C ARG A 24 -1.227 -10.466 0.448 1.00 0.00 C ATOM 345 O ARG A 24 -2.252 -9.785 0.524 1.00 0.00 O ATOM 346 CB ARG A 24 -2.592 -12.621 0.584 1.00 0.00 C ATOM 347 CG ARG A 24 -3.042 -12.224 1.984 1.00 0.00 C ATOM 348 CD ARG A 24 -3.989 -13.258 2.571 1.00 0.00 C ATOM 349 NE ARG A 24 -4.408 -12.938 3.941 1.00 0.00 N ATOM 350 CZ ARG A 24 -3.582 -12.842 4.992 1.00 0.00 C ATOM 351 NH1 ARG A 24 -2.264 -12.951 4.836 1.00 0.00 N ATOM 352 NH2 ARG A 24 -4.080 -12.615 6.203 1.00 0.00 N ATOM 0 H ARG A 24 0.445 -13.089 -0.219 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.300 -12.018 -1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.392 -12.381 -0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.459 -13.703 0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.172 -12.115 2.631 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.536 -11.253 1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.871 -13.337 1.936 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.503 -14.234 2.564 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.402 -12.777 4.105 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.872 -13.110 3.908 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.647 -12.876 5.645 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.087 -12.515 6.330 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.455 -12.541 7.006 1.00 0.00 H new ATOM 366 N PHE A 25 -0.011 -9.957 0.627 1.00 0.00 N ATOM 367 CA PHE A 25 0.197 -8.548 0.936 1.00 0.00 C ATOM 368 C PHE A 25 1.172 -7.936 -0.062 1.00 0.00 C ATOM 369 O PHE A 25 2.160 -8.563 -0.457 1.00 0.00 O ATOM 370 CB PHE A 25 0.731 -8.341 2.356 1.00 0.00 C ATOM 371 CG PHE A 25 -0.316 -8.364 3.438 1.00 0.00 C ATOM 372 CD1 PHE A 25 -1.165 -9.446 3.594 1.00 0.00 C ATOM 373 CD2 PHE A 25 -0.442 -7.291 4.306 1.00 0.00 C ATOM 374 CE1 PHE A 25 -2.120 -9.460 4.592 1.00 0.00 C ATOM 375 CE2 PHE A 25 -1.395 -7.298 5.307 1.00 0.00 C ATOM 376 CZ PHE A 25 -2.235 -8.384 5.450 1.00 0.00 C ATOM 0 H PHE A 25 0.848 -10.503 0.563 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.773 -8.055 0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.468 -9.116 2.568 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.253 -7.385 2.396 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -1.080 -10.291 2.926 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.213 -6.439 4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.776 -10.311 4.701 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.482 -6.455 5.976 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.981 -8.392 6.231 1.00 0.00 H new ATOM 386 N LEU A 26 0.889 -6.716 -0.467 1.00 0.00 N ATOM 387 CA LEU A 26 1.731 -6.015 -1.427 1.00 0.00 C ATOM 388 C LEU A 26 2.147 -4.659 -0.878 1.00 0.00 C ATOM 389 O LEU A 26 1.454 -4.082 -0.054 1.00 0.00 O ATOM 390 CB LEU A 26 1.022 -5.863 -2.785 1.00 0.00 C ATOM 391 CG LEU A 26 -0.236 -4.985 -2.811 1.00 0.00 C ATOM 392 CD1 LEU A 26 -0.622 -4.668 -4.246 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.398 -5.671 -2.110 1.00 0.00 C ATOM 0 H LEU A 26 0.080 -6.183 -0.148 1.00 0.00 H new ATOM 0 HA LEU A 26 2.628 -6.612 -1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.737 -5.454 -3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.751 -6.857 -3.140 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.011 -4.059 -2.281 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.516 -4.044 -4.253 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.195 -4.136 -4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.822 -5.596 -4.782 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.276 -5.026 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.621 -6.613 -2.611 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.132 -5.867 -1.071 1.00 0.00 H new ATOM 405 N TYR A 27 3.285 -4.161 -1.326 1.00 0.00 N ATOM 406 CA TYR A 27 3.788 -2.879 -0.857 1.00 0.00 C ATOM 407 C TYR A 27 3.042 -1.743 -1.548 1.00 0.00 C ATOM 408 O TYR A 27 3.030 -1.661 -2.778 1.00 0.00 O ATOM 409 CB TYR A 27 5.289 -2.784 -1.142 1.00 0.00 C ATOM 410 CG TYR A 27 6.044 -1.855 -0.219 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.808 -1.860 1.151 1.00 0.00 C ATOM 412 CD2 TYR A 27 7.005 -0.985 -0.716 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.508 -1.022 1.998 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.711 -0.147 0.125 1.00 0.00 C ATOM 415 CZ TYR A 27 7.459 -0.169 1.480 1.00 0.00 C ATOM 416 OH TYR A 27 8.161 0.663 2.319 1.00 0.00 O ATOM 0 H TYR A 27 3.880 -4.623 -2.014 1.00 0.00 H new ATOM 0 HA TYR A 27 3.625 -2.796 0.218 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.724 -3.781 -1.069 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.431 -2.449 -2.170 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.066 -2.530 1.560 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.204 -0.963 -1.777 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.311 -1.035 3.060 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.457 0.522 -0.277 1.00 0.00 H new ATOM 0 HH TYR A 27 8.793 1.198 1.795 1.00 0.00 H new ATOM 426 N CYS A 28 2.408 -0.887 -0.761 1.00 0.00 N ATOM 427 CA CYS A 28 1.642 0.225 -1.301 1.00 0.00 C ATOM 428 C CYS A 28 2.160 1.553 -0.762 1.00 0.00 C ATOM 429 O CYS A 28 2.483 1.666 0.422 1.00 0.00 O ATOM 430 CB CYS A 28 0.163 0.068 -0.937 1.00 0.00 C ATOM 431 SG CYS A 28 -0.549 -1.560 -1.351 1.00 0.00 S ATOM 0 H CYS A 28 2.409 -0.942 0.258 1.00 0.00 H new ATOM 0 HA CYS A 28 1.754 0.220 -2.385 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.045 0.241 0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.409 0.842 -1.450 1.00 0.00 H new ATOM 436 N CYS A 29 2.227 2.553 -1.627 1.00 0.00 N ATOM 437 CA CYS A 29 2.690 3.876 -1.234 1.00 0.00 C ATOM 438 C CYS A 29 1.739 4.940 -1.771 1.00 0.00 C ATOM 439 O CYS A 29 1.465 4.990 -2.973 1.00 0.00 O ATOM 440 CB CYS A 29 4.104 4.137 -1.758 1.00 0.00 C ATOM 441 SG CYS A 29 5.365 2.960 -1.166 1.00 0.00 S ATOM 0 H CYS A 29 1.966 2.473 -2.610 1.00 0.00 H new ATOM 0 HA CYS A 29 2.710 3.922 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.084 4.110 -2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.403 5.145 -1.470 1.00 0.00 H new ATOM 446 N PRO A 30 1.212 5.798 -0.885 1.00 0.00 N ATOM 447 CA PRO A 30 0.276 6.863 -1.262 1.00 0.00 C ATOM 448 C PRO A 30 0.918 7.924 -2.151 1.00 0.00 C ATOM 449 O PRO A 30 2.108 8.223 -2.029 1.00 0.00 O ATOM 450 CB PRO A 30 -0.151 7.466 0.078 1.00 0.00 C ATOM 451 CG PRO A 30 0.944 7.114 1.024 1.00 0.00 C ATOM 452 CD PRO A 30 1.476 5.788 0.564 1.00 0.00 C ATOM 0 HA PRO A 30 -0.556 6.475 -1.849 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.276 8.546 0.003 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.106 7.057 0.409 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.726 7.873 1.015 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.572 7.052 2.047 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.540 5.686 0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.970 4.959 1.059 1.00 0.00 H new