USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 203 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 1 ASP N :NH3+ 177:sc= -0.0657 (180deg=-0.0736) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -160:sc= -0.829 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0952 USER MOD Single : A 13 ASN : amide:sc= -0.134 K(o=-0.13,f=-2.2!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.795 -7.089 12.571 1.00 1.00 N ATOM 2 CA ASP A 1 3.480 -7.801 11.460 1.00 1.00 C ATOM 3 C ASP A 1 2.772 -7.560 10.131 1.00 1.00 C ATOM 4 O ASP A 1 3.413 -7.304 9.112 1.00 1.00 O ATOM 5 CB ASP A 1 3.506 -9.297 11.782 1.00 1.00 C ATOM 6 CG ASP A 1 2.116 -9.893 11.885 1.00 1.00 C ATOM 7 OD1 ASP A 1 1.559 -10.286 10.839 1.00 1.00 O ATOM 8 OD2 ASP A 1 1.584 -9.967 13.013 1.00 1.00 O ATOM 0 H1 ASP A 1 3.268 -7.312 13.470 1.00 1.00 H new ATOM 0 H2 ASP A 1 2.835 -6.063 12.403 1.00 1.00 H new ATOM 0 H3 ASP A 1 1.802 -7.393 12.618 1.00 1.00 H new ATOM 0 HA ASP A 1 4.497 -7.420 11.364 1.00 1.00 H new ATOM 0 HB2 ASP A 1 4.067 -9.822 11.009 1.00 1.00 H new ATOM 0 HB3 ASP A 1 4.036 -9.454 12.722 1.00 1.00 H new ATOM 15 N ASP A 2 1.445 -7.645 10.148 1.00 1.00 N ATOM 16 CA ASP A 2 0.650 -7.436 8.947 1.00 1.00 C ATOM 17 C ASP A 2 0.767 -5.993 8.463 1.00 1.00 C ATOM 18 O ASP A 2 0.443 -5.055 9.191 1.00 1.00 O ATOM 19 CB ASP A 2 -0.814 -7.785 9.223 1.00 1.00 C ATOM 20 CG ASP A 2 -1.719 -7.494 8.040 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.584 -8.181 7.006 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.563 -6.580 8.149 1.00 1.00 O ATOM 0 H ASP A 2 0.899 -7.858 10.983 1.00 1.00 H new ATOM 0 HA ASP A 2 1.031 -8.090 8.162 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.889 -8.841 9.481 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.161 -7.220 10.088 1.00 1.00 H new ATOM 27 N CYS A 3 1.231 -5.824 7.229 1.00 1.00 N ATOM 28 CA CYS A 3 1.390 -4.497 6.647 1.00 1.00 C ATOM 29 C CYS A 3 0.370 -4.251 5.545 1.00 1.00 C ATOM 30 O CYS A 3 -0.445 -5.120 5.234 1.00 1.00 O ATOM 31 CB CYS A 3 2.794 -4.321 6.092 1.00 1.00 C ATOM 32 SG CYS A 3 3.356 -5.693 5.035 1.00 1.00 S ATOM 0 H CYS A 3 1.503 -6.590 6.613 1.00 1.00 H new ATOM 0 HA CYS A 3 1.224 -3.769 7.441 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.832 -3.395 5.518 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.490 -4.209 6.923 1.00 1.00 H new ATOM 37 N GLY A 4 0.411 -3.047 4.978 1.00 1.00 N ATOM 38 CA GLY A 4 -0.507 -2.668 3.939 1.00 1.00 C ATOM 39 C GLY A 4 -0.785 -3.763 2.927 1.00 1.00 C ATOM 40 O GLY A 4 -0.084 -4.774 2.874 1.00 1.00 O ATOM 0 H GLY A 4 1.081 -2.321 5.233 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.449 -2.362 4.395 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.109 -1.798 3.417 1.00 1.00 H new ATOM 44 N LYS A 5 -1.809 -3.545 2.114 1.00 1.00 N ATOM 45 CA LYS A 5 -2.196 -4.498 1.080 1.00 1.00 C ATOM 46 C LYS A 5 -2.611 -3.774 -0.194 1.00 1.00 C ATOM 47 O LYS A 5 -2.783 -2.562 -0.199 1.00 1.00 O ATOM 48 CB LYS A 5 -3.341 -5.381 1.565 1.00 1.00 C ATOM 49 CG LYS A 5 -3.122 -5.950 2.950 1.00 1.00 C ATOM 50 CD LYS A 5 -3.545 -7.408 3.034 1.00 1.00 C ATOM 51 CE LYS A 5 -5.044 -7.541 3.251 1.00 1.00 C ATOM 52 NZ LYS A 5 -5.382 -7.726 4.690 1.00 1.00 N ATOM 0 H LYS A 5 -2.392 -2.709 2.151 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.331 -5.125 0.863 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.263 -4.800 1.562 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.479 -6.202 0.861 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.069 -5.861 3.217 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.686 -5.365 3.677 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -3.262 -7.924 2.116 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.013 -7.896 3.851 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -5.546 -6.651 2.871 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -5.420 -8.388 2.678 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -6.413 -7.813 4.796 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -4.924 -8.589 5.046 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -5.046 -6.906 5.234 1.00 1.00 H new ATOM 66 N LEU A 6 -2.772 -4.529 -1.273 1.00 1.00 N ATOM 67 CA LEU A 6 -3.164 -3.959 -2.564 1.00 1.00 C ATOM 68 C LEU A 6 -4.313 -2.960 -2.421 1.00 1.00 C ATOM 69 O LEU A 6 -5.466 -3.354 -2.248 1.00 1.00 O ATOM 70 CB LEU A 6 -3.572 -5.075 -3.527 1.00 1.00 C ATOM 71 CG LEU A 6 -2.416 -5.755 -4.259 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.734 -4.777 -5.203 1.00 1.00 C ATOM 73 CD2 LEU A 6 -1.418 -6.324 -3.262 1.00 1.00 C ATOM 0 H LEU A 6 -2.638 -5.540 -1.284 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.301 -3.424 -2.961 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.123 -5.832 -2.969 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.258 -4.662 -4.267 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.817 -6.578 -4.851 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.913 -5.279 -5.716 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.455 -4.417 -5.937 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.344 -3.933 -4.634 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.601 -6.805 -3.799 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -1.021 -5.518 -2.644 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.916 -7.057 -2.627 1.00 1.00 H new ATOM 85 N PHE A 7 -3.997 -1.664 -2.506 1.00 1.00 N ATOM 86 CA PHE A 7 -5.024 -0.618 -2.397 1.00 1.00 C ATOM 87 C PHE A 7 -5.584 -0.504 -0.980 1.00 1.00 C ATOM 88 O PHE A 7 -6.506 0.274 -0.737 1.00 1.00 O ATOM 89 CB PHE A 7 -6.166 -0.895 -3.379 1.00 1.00 C ATOM 90 CG PHE A 7 -5.697 -1.277 -4.754 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.709 -0.545 -5.392 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.246 -2.369 -5.408 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.276 -0.895 -6.657 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.817 -2.723 -6.673 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.831 -1.985 -7.298 1.00 1.00 C ATOM 0 H PHE A 7 -3.049 -1.314 -2.648 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.545 0.330 -2.643 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.790 -1.696 -2.981 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.795 -0.008 -3.452 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.272 0.309 -4.895 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -7.017 -2.949 -4.924 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.505 -0.317 -7.144 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.252 -3.576 -7.172 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.494 -2.260 -8.287 1.00 1.00 H new ATOM 105 N SER A 8 -5.033 -1.274 -0.048 1.00 1.00 N ATOM 106 CA SER A 8 -5.496 -1.237 1.333 1.00 1.00 C ATOM 107 C SER A 8 -5.101 0.069 2.008 1.00 1.00 C ATOM 108 O SER A 8 -4.260 0.089 2.907 1.00 1.00 O ATOM 109 CB SER A 8 -4.939 -2.428 2.109 1.00 1.00 C ATOM 110 OG SER A 8 -5.912 -3.450 2.245 1.00 1.00 O ATOM 0 H SER A 8 -4.270 -1.928 -0.223 1.00 1.00 H new ATOM 0 HA SER A 8 -6.584 -1.298 1.329 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.062 -2.823 1.595 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.610 -2.101 3.096 1.00 1.00 H new ATOM 0 HG SER A 8 -5.664 -4.041 2.987 1.00 1.00 H new ATOM 116 N GLY A 9 -5.731 1.151 1.566 1.00 1.00 N ATOM 117 CA GLY A 9 -5.466 2.474 2.121 1.00 1.00 C ATOM 118 C GLY A 9 -4.033 2.664 2.582 1.00 1.00 C ATOM 119 O GLY A 9 -3.103 2.097 2.007 1.00 1.00 O ATOM 0 H GLY A 9 -6.430 1.139 0.824 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.700 3.228 1.369 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.136 2.646 2.964 1.00 1.00 H new ATOM 123 N CYS A 10 -3.862 3.462 3.629 1.00 1.00 N ATOM 124 CA CYS A 10 -2.548 3.733 4.187 1.00 1.00 C ATOM 125 C CYS A 10 -2.630 3.887 5.704 1.00 1.00 C ATOM 126 O CYS A 10 -2.622 5.002 6.226 1.00 1.00 O ATOM 127 CB CYS A 10 -1.950 4.994 3.559 1.00 1.00 C ATOM 128 SG CYS A 10 -0.945 4.684 2.068 1.00 1.00 S ATOM 0 H CYS A 10 -4.626 3.935 4.111 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.899 2.888 3.959 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.760 5.677 3.302 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.332 5.498 4.302 1.00 1.00 H new ATOM 133 N ASP A 11 -2.718 2.759 6.404 1.00 1.00 N ATOM 134 CA ASP A 11 -2.813 2.759 7.862 1.00 1.00 C ATOM 135 C ASP A 11 -1.647 3.514 8.496 1.00 1.00 C ATOM 136 O ASP A 11 -0.882 4.186 7.807 1.00 1.00 O ATOM 137 CB ASP A 11 -2.849 1.323 8.389 1.00 1.00 C ATOM 138 CG ASP A 11 -3.849 0.459 7.645 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.065 0.709 7.780 1.00 1.00 O ATOM 140 OD2 ASP A 11 -3.415 -0.467 6.928 1.00 1.00 O ATOM 0 H ASP A 11 -2.726 1.830 5.984 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.737 3.269 8.135 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -1.856 0.882 8.302 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.101 1.334 9.449 1.00 1.00 H new ATOM 145 N THR A 12 -1.525 3.402 9.815 1.00 1.00 N ATOM 146 CA THR A 12 -0.460 4.075 10.546 1.00 1.00 C ATOM 147 C THR A 12 0.902 3.442 10.250 1.00 1.00 C ATOM 148 O THR A 12 1.548 3.777 9.257 1.00 1.00 O ATOM 149 CB THR A 12 -0.755 4.059 12.050 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.515 2.916 12.401 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.517 5.278 12.522 1.00 1.00 C ATOM 0 H THR A 12 -2.153 2.850 10.399 1.00 1.00 H new ATOM 0 HA THR A 12 -0.420 5.112 10.211 1.00 1.00 H new ATOM 0 HB THR A 12 0.221 4.048 12.535 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.691 2.924 13.365 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.693 5.204 13.595 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.935 6.175 12.311 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.472 5.334 12.000 1.00 1.00 H new ATOM 159 N ASN A 13 1.335 2.532 11.117 1.00 1.00 N ATOM 160 CA ASN A 13 2.620 1.858 10.949 1.00 1.00 C ATOM 161 C ASN A 13 2.586 0.892 9.769 1.00 1.00 C ATOM 162 O ASN A 13 3.386 1.003 8.840 1.00 1.00 O ATOM 163 CB ASN A 13 2.994 1.105 12.227 1.00 1.00 C ATOM 164 CG ASN A 13 4.494 1.014 12.426 1.00 1.00 C ATOM 165 OD1 ASN A 13 5.257 1.788 11.848 1.00 1.00 O ATOM 166 ND2 ASN A 13 4.925 0.063 13.248 1.00 1.00 N ATOM 0 H ASN A 13 0.814 2.243 11.945 1.00 1.00 H new ATOM 0 HA ASN A 13 3.374 2.619 10.746 1.00 1.00 H new ATOM 0 HB2 ASN A 13 2.546 1.606 13.085 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.574 0.100 12.190 1.00 1.00 H new ATOM 0 HD21 ASN A 13 5.924 -0.047 13.421 1.00 1.00 H new ATOM 0 HD22 ASN A 13 4.257 -0.557 13.706 1.00 1.00 H new ATOM 173 N ALA A 14 1.655 -0.056 9.814 1.00 1.00 N ATOM 174 CA ALA A 14 1.510 -1.049 8.754 1.00 1.00 C ATOM 175 C ALA A 14 0.956 -0.442 7.461 1.00 1.00 C ATOM 176 O ALA A 14 0.425 -1.164 6.612 1.00 1.00 O ATOM 177 CB ALA A 14 0.614 -2.185 9.226 1.00 1.00 C ATOM 0 H ALA A 14 0.986 -0.158 10.577 1.00 1.00 H new ATOM 0 HA ALA A 14 2.504 -1.435 8.529 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.511 -2.922 8.429 1.00 1.00 H new ATOM 0 HB2 ALA A 14 1.057 -2.658 10.102 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.368 -1.790 9.485 1.00 1.00 H new ATOM 183 N ASP A 15 1.084 0.881 7.313 1.00 1.00 N ATOM 184 CA ASP A 15 0.593 1.586 6.130 1.00 1.00 C ATOM 185 C ASP A 15 0.837 0.772 4.864 1.00 1.00 C ATOM 186 O ASP A 15 -0.066 0.589 4.048 1.00 1.00 O ATOM 187 CB ASP A 15 1.274 2.962 6.031 1.00 1.00 C ATOM 188 CG ASP A 15 1.759 3.303 4.631 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.953 3.204 3.682 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.944 3.671 4.487 1.00 1.00 O ATOM 0 H ASP A 15 1.527 1.486 8.004 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.484 1.726 6.228 1.00 1.00 H new ATOM 0 HB2 ASP A 15 0.573 3.729 6.360 1.00 1.00 H new ATOM 0 HB3 ASP A 15 2.121 2.989 6.716 1.00 1.00 H new ATOM 195 N CYS A 16 2.057 0.279 4.709 1.00 1.00 N ATOM 196 CA CYS A 16 2.404 -0.520 3.546 1.00 1.00 C ATOM 197 C CYS A 16 3.858 -0.937 3.575 1.00 1.00 C ATOM 198 O CYS A 16 4.762 -0.102 3.616 1.00 1.00 O ATOM 199 CB CYS A 16 2.120 0.246 2.261 1.00 1.00 C ATOM 200 SG CYS A 16 1.138 -0.684 1.043 1.00 1.00 S ATOM 0 H CYS A 16 2.820 0.418 5.372 1.00 1.00 H new ATOM 0 HA CYS A 16 1.786 -1.417 3.574 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.593 1.168 2.509 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.067 0.533 1.805 1.00 1.00 H new ATOM 205 N CYS A 17 4.069 -2.237 3.538 1.00 1.00 N ATOM 206 CA CYS A 17 5.418 -2.792 3.541 1.00 1.00 C ATOM 207 C CYS A 17 6.279 -2.101 2.488 1.00 1.00 C ATOM 208 O CYS A 17 5.768 -1.366 1.643 1.00 1.00 O ATOM 209 CB CYS A 17 5.384 -4.297 3.272 1.00 1.00 C ATOM 210 SG CYS A 17 5.333 -5.322 4.776 1.00 1.00 S ATOM 0 H CYS A 17 3.326 -2.935 3.505 1.00 1.00 H new ATOM 0 HA CYS A 17 5.852 -2.621 4.526 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.512 -4.526 2.660 1.00 1.00 H new ATOM 0 HB3 CYS A 17 6.263 -4.571 2.689 1.00 1.00 H new ATOM 215 N GLU A 18 7.582 -2.336 2.545 1.00 1.00 N ATOM 216 CA GLU A 18 8.506 -1.732 1.599 1.00 1.00 C ATOM 217 C GLU A 18 8.333 -2.327 0.202 1.00 1.00 C ATOM 218 O GLU A 18 9.242 -2.968 -0.326 1.00 1.00 O ATOM 219 CB GLU A 18 9.946 -1.922 2.080 1.00 1.00 C ATOM 220 CG GLU A 18 10.399 -3.374 2.094 1.00 1.00 C ATOM 221 CD GLU A 18 11.238 -3.711 3.311 1.00 1.00 C ATOM 222 OE1 GLU A 18 12.206 -2.973 3.588 1.00 1.00 O ATOM 223 OE2 GLU A 18 10.927 -4.714 3.987 1.00 1.00 O ATOM 0 H GLU A 18 8.023 -2.941 3.238 1.00 1.00 H new ATOM 0 HA GLU A 18 8.285 -0.666 1.541 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.613 -1.349 1.437 1.00 1.00 H new ATOM 0 HB3 GLU A 18 10.041 -1.511 3.085 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.524 -4.024 2.069 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.975 -3.580 1.192 1.00 1.00 H new ATOM 230 N GLY A 19 7.162 -2.115 -0.395 1.00 1.00 N ATOM 231 CA GLY A 19 6.909 -2.644 -1.720 1.00 1.00 C ATOM 232 C GLY A 19 6.085 -1.708 -2.580 1.00 1.00 C ATOM 233 O GLY A 19 6.563 -1.213 -3.601 1.00 1.00 O ATOM 0 H GLY A 19 6.390 -1.589 0.014 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.860 -2.842 -2.215 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.391 -3.599 -1.632 1.00 1.00 H new ATOM 237 N TYR A 20 4.838 -1.476 -2.181 1.00 1.00 N ATOM 238 CA TYR A 20 3.949 -0.625 -2.917 1.00 1.00 C ATOM 239 C TYR A 20 4.114 0.830 -2.494 1.00 1.00 C ATOM 240 O TYR A 20 4.978 1.154 -1.679 1.00 1.00 O ATOM 241 CB TYR A 20 2.507 -1.055 -2.708 1.00 1.00 C ATOM 242 CG TYR A 20 2.266 -2.493 -2.259 1.00 1.00 C ATOM 243 CD1 TYR A 20 3.228 -3.498 -2.372 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.040 -2.834 -1.727 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.963 -4.790 -1.958 1.00 1.00 C ATOM 246 CE2 TYR A 20 0.764 -4.121 -1.309 1.00 1.00 C ATOM 247 CZ TYR A 20 1.730 -5.096 -1.425 1.00 1.00 C ATOM 248 OH TYR A 20 1.462 -6.380 -1.010 1.00 1.00 O ATOM 0 H TYR A 20 4.429 -1.879 -1.338 1.00 1.00 H new ATOM 0 HA TYR A 20 4.201 -0.714 -3.974 1.00 1.00 H new ATOM 0 HB2 TYR A 20 2.060 -0.391 -1.968 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.969 -0.898 -3.643 1.00 1.00 H new ATOM 0 HD1 TYR A 20 4.196 -3.262 -2.790 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.277 -2.076 -1.635 1.00 1.00 H new ATOM 0 HE1 TYR A 20 3.719 -5.556 -2.052 1.00 1.00 H new ATOM 0 HE2 TYR A 20 -0.203 -4.362 -0.894 1.00 1.00 H new ATOM 0 HH TYR A 20 0.548 -6.426 -0.658 1.00 1.00 H new ATOM 258 N VAL A 21 3.271 1.700 -3.039 1.00 1.00 N ATOM 259 CA VAL A 21 3.319 3.119 -2.699 1.00 1.00 C ATOM 260 C VAL A 21 2.318 3.428 -1.587 1.00 1.00 C ATOM 261 O VAL A 21 1.825 2.517 -0.921 1.00 1.00 O ATOM 262 CB VAL A 21 3.024 4.022 -3.919 1.00 1.00 C ATOM 263 CG1 VAL A 21 3.920 5.251 -3.900 1.00 1.00 C ATOM 264 CG2 VAL A 21 3.197 3.257 -5.224 1.00 1.00 C ATOM 0 H VAL A 21 2.549 1.450 -3.715 1.00 1.00 H new ATOM 0 HA VAL A 21 4.333 3.333 -2.360 1.00 1.00 H new ATOM 0 HB VAL A 21 1.985 4.346 -3.854 1.00 1.00 H new ATOM 0 HG11 VAL A 21 3.699 5.876 -4.766 1.00 1.00 H new ATOM 0 HG12 VAL A 21 3.739 5.819 -2.987 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.964 4.940 -3.934 1.00 1.00 H new ATOM 0 HG21 VAL A 21 2.983 3.918 -6.064 1.00 1.00 H new ATOM 0 HG22 VAL A 21 4.222 2.894 -5.300 1.00 1.00 H new ATOM 0 HG23 VAL A 21 2.510 2.411 -5.244 1.00 1.00 H new ATOM 274 N CYS A 22 2.017 4.707 -1.387 1.00 1.00 N ATOM 275 CA CYS A 22 1.070 5.108 -0.351 1.00 1.00 C ATOM 276 C CYS A 22 0.265 6.323 -0.788 1.00 1.00 C ATOM 277 O CYS A 22 -0.172 7.128 0.034 1.00 1.00 O ATOM 278 CB CYS A 22 1.808 5.395 0.961 1.00 1.00 C ATOM 279 SG CYS A 22 0.725 5.799 2.374 1.00 1.00 S ATOM 0 H CYS A 22 2.412 5.479 -1.924 1.00 1.00 H new ATOM 0 HA CYS A 22 0.374 4.285 -0.188 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.411 4.525 1.220 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.497 6.224 0.800 1.00 1.00 H new ATOM 284 N ARG A 23 0.059 6.440 -2.090 1.00 1.00 N ATOM 285 CA ARG A 23 -0.709 7.548 -2.639 1.00 1.00 C ATOM 286 C ARG A 23 -2.193 7.386 -2.285 1.00 1.00 C ATOM 287 O ARG A 23 -2.545 7.354 -1.106 1.00 1.00 O ATOM 288 CB ARG A 23 -0.481 7.657 -4.139 1.00 1.00 C ATOM 289 CG ARG A 23 0.710 8.533 -4.504 1.00 1.00 C ATOM 290 CD ARG A 23 1.530 8.978 -3.298 1.00 1.00 C ATOM 291 NE ARG A 23 2.835 9.508 -3.690 1.00 1.00 N ATOM 292 CZ ARG A 23 3.856 9.658 -2.850 1.00 1.00 C ATOM 293 NH1 ARG A 23 3.730 9.321 -1.572 1.00 1.00 N ATOM 294 NH2 ARG A 23 5.008 10.147 -3.289 1.00 1.00 N ATOM 0 H ARG A 23 0.412 5.783 -2.786 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.368 8.483 -2.194 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.329 6.659 -4.550 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.378 8.061 -4.608 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.356 7.986 -5.191 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.353 9.415 -5.036 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.980 9.740 -2.746 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.669 8.134 -2.623 1.00 1.00 H new ATOM 0 HE ARG A 23 2.971 9.779 -4.664 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.846 8.944 -1.229 1.00 1.00 H new ATOM 0 HH12 ARG A 23 4.517 9.439 -0.934 1.00 1.00 H new ATOM 0 HH21 ARG A 23 5.111 10.408 -4.270 1.00 1.00 H new ATOM 0 HH22 ARG A 23 5.791 10.262 -2.646 1.00 1.00 H new ATOM 308 N LEU A 24 -3.061 7.258 -3.289 1.00 1.00 N ATOM 309 CA LEU A 24 -4.482 7.073 -3.038 1.00 1.00 C ATOM 310 C LEU A 24 -4.742 5.683 -2.460 1.00 1.00 C ATOM 311 O LEU A 24 -5.772 5.441 -1.830 1.00 1.00 O ATOM 312 CB LEU A 24 -5.281 7.263 -4.328 1.00 1.00 C ATOM 313 CG LEU A 24 -4.970 8.547 -5.099 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.109 8.318 -6.596 1.00 1.00 C ATOM 315 CD2 LEU A 24 -5.883 9.675 -4.644 1.00 1.00 C ATOM 0 H LEU A 24 -2.803 7.279 -4.276 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.805 7.821 -2.314 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.095 6.411 -4.982 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.343 7.252 -4.084 1.00 1.00 H new ATOM 0 HG LEU A 24 -3.939 8.833 -4.890 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.884 9.242 -7.128 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.414 7.540 -6.911 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.129 8.008 -6.823 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.648 10.581 -5.203 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.922 9.397 -4.823 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.734 9.856 -3.580 1.00 1.00 H new ATOM 327 N TRP A 25 -3.797 4.772 -2.688 1.00 1.00 N ATOM 328 CA TRP A 25 -3.909 3.399 -2.205 1.00 1.00 C ATOM 329 C TRP A 25 -2.546 2.757 -2.063 1.00 1.00 C ATOM 330 O TRP A 25 -1.526 3.314 -2.473 1.00 1.00 O ATOM 331 CB TRP A 25 -4.712 2.532 -3.181 1.00 1.00 C ATOM 332 CG TRP A 25 -4.778 3.072 -4.578 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.930 2.762 -5.603 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.728 4.002 -5.109 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.292 3.439 -6.738 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.394 4.210 -6.462 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.828 4.679 -4.575 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.121 5.066 -7.285 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.548 5.529 -5.393 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.193 5.715 -6.736 1.00 1.00 C ATOM 0 H TRP A 25 -2.940 4.963 -3.208 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.410 3.454 -1.239 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.271 1.535 -3.210 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.727 2.421 -2.799 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.095 2.081 -5.529 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.820 3.380 -7.640 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.110 4.540 -3.542 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.848 5.212 -8.320 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.399 6.059 -4.990 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.778 6.384 -7.350 1.00 1.00 H new ATOM 351 N CYS A 26 -2.559 1.543 -1.537 1.00 1.00 N ATOM 352 CA CYS A 26 -1.355 0.759 -1.403 1.00 1.00 C ATOM 353 C CYS A 26 -1.080 0.126 -2.757 1.00 1.00 C ATOM 354 O CYS A 26 -1.233 -1.083 -2.950 1.00 1.00 O ATOM 355 CB CYS A 26 -1.530 -0.303 -0.332 1.00 1.00 C ATOM 356 SG CYS A 26 -0.725 0.090 1.251 1.00 1.00 S ATOM 0 H CYS A 26 -3.401 1.081 -1.195 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.516 1.384 -1.099 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.595 -0.454 -0.157 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.132 -1.247 -0.704 1.00 1.00 H new ATOM 361 N LYS A 27 -0.733 0.995 -3.694 1.00 1.00 N ATOM 362 CA LYS A 27 -0.464 0.628 -5.079 1.00 1.00 C ATOM 363 C LYS A 27 0.852 -0.113 -5.224 1.00 1.00 C ATOM 364 O LYS A 27 1.923 0.489 -5.127 1.00 1.00 O ATOM 365 CB LYS A 27 -0.459 1.880 -5.958 1.00 1.00 C ATOM 366 CG LYS A 27 -1.130 1.679 -7.307 1.00 1.00 C ATOM 367 CD LYS A 27 -0.111 1.645 -8.432 1.00 1.00 C ATOM 368 CE LYS A 27 -0.738 1.192 -9.741 1.00 1.00 C ATOM 369 NZ LYS A 27 -1.421 2.311 -10.448 1.00 1.00 N ATOM 0 H LYS A 27 -0.628 1.993 -3.512 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.258 -0.045 -5.403 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.963 2.688 -5.428 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.571 2.197 -6.118 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.696 0.748 -7.298 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.843 2.484 -7.484 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.324 2.636 -8.560 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.704 0.972 -8.166 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.033 0.772 -10.387 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -1.456 0.396 -9.543 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.835 1.960 -11.335 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.174 2.696 -9.843 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.731 3.060 -10.660 1.00 1.00 H new ATOM 383 N LEU A 28 0.775 -1.415 -5.468 1.00 1.00 N ATOM 384 CA LEU A 28 1.972 -2.229 -5.638 1.00 1.00 C ATOM 385 C LEU A 28 2.919 -1.591 -6.640 1.00 1.00 C ATOM 386 O LEU A 28 2.529 -0.725 -7.421 1.00 1.00 O ATOM 387 CB LEU A 28 1.593 -3.637 -6.100 1.00 1.00 C ATOM 388 CG LEU A 28 2.223 -4.770 -5.290 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.200 -5.381 -4.347 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.801 -5.832 -6.213 1.00 1.00 C ATOM 0 H LEU A 28 -0.102 -1.929 -5.553 1.00 1.00 H new ATOM 0 HA LEU A 28 2.480 -2.295 -4.676 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.509 -3.738 -6.057 1.00 1.00 H new ATOM 0 HB3 LEU A 28 1.883 -3.752 -7.144 1.00 1.00 H new ATOM 0 HG LEU A 28 3.037 -4.356 -4.695 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.665 -6.186 -3.778 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.835 -4.616 -3.662 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.366 -5.780 -4.924 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.245 -6.630 -5.617 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.007 -6.243 -6.836 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.566 -5.385 -6.848 1.00 1.00 H new ATOM 402 N ASP A 29 4.163 -2.028 -6.597 1.00 1.00 N ATOM 403 CA ASP A 29 5.194 -1.515 -7.494 1.00 1.00 C ATOM 404 C ASP A 29 4.836 -1.803 -8.950 1.00 1.00 C ATOM 405 O ASP A 29 5.417 -2.685 -9.582 1.00 1.00 O ATOM 406 CB ASP A 29 6.550 -2.137 -7.156 1.00 1.00 C ATOM 407 CG ASP A 29 7.709 -1.229 -7.516 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.611 -0.010 -7.260 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.716 -1.736 -8.055 1.00 1.00 O ATOM 0 H ASP A 29 4.491 -2.742 -5.947 1.00 1.00 H new ATOM 0 HA ASP A 29 5.256 -0.435 -7.359 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.587 -2.364 -6.090 1.00 1.00 H new ATOM 0 HB3 ASP A 29 6.655 -3.083 -7.687 1.00 1.00 H new ATOM 414 N TRP A 30 3.872 -1.052 -9.473 1.00 1.00 N ATOM 415 CA TRP A 30 3.426 -1.221 -10.849 1.00 1.00 C ATOM 416 C TRP A 30 4.494 -0.748 -11.831 1.00 1.00 C ATOM 417 O TRP A 30 5.325 -1.583 -12.248 1.00 1.00 O ATOM 418 CB TRP A 30 2.121 -0.452 -11.076 1.00 1.00 C ATOM 419 CG TRP A 30 0.934 -1.343 -11.285 1.00 1.00 C ATOM 420 CD1 TRP A 30 0.519 -1.887 -12.466 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.006 -1.793 -10.287 1.00 1.00 C ATOM 422 NE1 TRP A 30 -0.608 -2.646 -12.266 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.942 -2.606 -10.938 1.00 1.00 C ATOM 424 CE3 TRP A 30 -0.116 -1.591 -8.907 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.995 -3.214 -10.259 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -1.162 -2.195 -8.236 1.00 1.00 C ATOM 427 CH2 TRP A 30 -2.089 -2.999 -8.911 1.00 1.00 C ATOM 428 OXT TRP A 30 4.491 0.452 -12.174 1.00 1.00 O ATOM 0 H TRP A 30 3.384 -0.318 -8.961 1.00 1.00 H new ATOM 0 HA TRP A 30 3.250 -2.282 -11.024 1.00 1.00 H new ATOM 0 HB2 TRP A 30 1.935 0.194 -10.218 1.00 1.00 H new ATOM 0 HB3 TRP A 30 2.236 0.197 -11.944 1.00 1.00 H new ATOM 0 HD1 TRP A 30 1.006 -1.742 -13.419 1.00 1.00 H new ATOM 0 HE1 TRP A 30 -1.114 -3.157 -12.989 1.00 1.00 H new ATOM 0 HE3 TRP A 30 0.594 -0.974 -8.377 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -2.712 -3.833 -10.778 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -1.267 -2.044 -7.172 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.894 -3.458 -8.357 1.00 1.00 H new TER 439 TRP A 30