USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 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 Set 1.1: A 5 LYS NZ :NH3+ 174:sc= 1.01 (180deg=0) USER MOD Set 1.2: A 8 SER OG : rot -10:sc= -2.18 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 13 ASN : amide:sc= -0.148 K(o=-0.15,f=-2.2!) USER MOD Single : A 20 TYR OH : rot 65:sc= 0.612 USER MOD Single : A 27 LYS NZ :NH3+ 146:sc= -0.374 (180deg=-1.71!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.048 -6.907 12.316 1.00 1.00 N ATOM 2 CA ASP A 1 3.528 -7.920 11.339 1.00 1.00 C ATOM 3 C ASP A 1 2.772 -7.814 10.019 1.00 1.00 C ATOM 4 O ASP A 1 3.357 -7.503 8.981 1.00 1.00 O ATOM 5 CB ASP A 1 3.336 -9.311 11.947 1.00 1.00 C ATOM 6 CG ASP A 1 4.369 -10.305 11.453 1.00 1.00 C ATOM 7 OD1 ASP A 1 5.569 -9.958 11.441 1.00 1.00 O ATOM 8 OD2 ASP A 1 3.978 -11.430 11.077 1.00 1.00 O ATOM 0 H1 ASP A 1 3.580 -7.002 13.205 1.00 1.00 H new ATOM 0 H2 ASP A 1 3.192 -5.953 11.927 1.00 1.00 H new ATOM 0 H3 ASP A 1 2.035 -7.056 12.501 1.00 1.00 H new ATOM 0 HA ASP A 1 4.583 -7.743 11.128 1.00 1.00 H new ATOM 0 HB2 ASP A 1 3.393 -9.241 13.033 1.00 1.00 H new ATOM 0 HB3 ASP A 1 2.338 -9.677 11.704 1.00 1.00 H new ATOM 15 N ASP A 2 1.470 -8.074 10.065 1.00 1.00 N ATOM 16 CA ASP A 2 0.634 -8.009 8.875 1.00 1.00 C ATOM 17 C ASP A 2 0.548 -6.578 8.351 1.00 1.00 C ATOM 18 O ASP A 2 -0.423 -5.868 8.613 1.00 1.00 O ATOM 19 CB ASP A 2 -0.765 -8.543 9.189 1.00 1.00 C ATOM 20 CG ASP A 2 -1.720 -8.409 8.018 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.331 -8.777 6.890 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.857 -7.937 8.230 1.00 1.00 O ATOM 0 H ASP A 2 0.971 -8.332 10.916 1.00 1.00 H new ATOM 0 HA ASP A 2 1.086 -8.629 8.101 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.693 -9.592 9.475 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.170 -8.006 10.046 1.00 1.00 H new ATOM 27 N CYS A 3 1.570 -6.162 7.610 1.00 1.00 N ATOM 28 CA CYS A 3 1.610 -4.817 7.049 1.00 1.00 C ATOM 29 C CYS A 3 0.415 -4.560 6.143 1.00 1.00 C ATOM 30 O CYS A 3 -0.441 -5.426 5.962 1.00 1.00 O ATOM 31 CB CYS A 3 2.897 -4.600 6.272 1.00 1.00 C ATOM 32 SG CYS A 3 3.291 -5.931 5.095 1.00 1.00 S ATOM 0 H CYS A 3 2.381 -6.737 7.384 1.00 1.00 H new ATOM 0 HA CYS A 3 1.570 -4.114 7.881 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.825 -3.658 5.728 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.722 -4.498 6.978 1.00 1.00 H new ATOM 37 N GLY A 4 0.354 -3.352 5.591 1.00 1.00 N ATOM 38 CA GLY A 4 -0.731 -2.978 4.736 1.00 1.00 C ATOM 39 C GLY A 4 -1.002 -3.975 3.624 1.00 1.00 C ATOM 40 O GLY A 4 -0.230 -4.911 3.414 1.00 1.00 O ATOM 0 H GLY A 4 1.054 -2.623 5.731 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.633 -2.863 5.337 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.516 -2.005 4.295 1.00 1.00 H new ATOM 44 N LYS A 5 -2.103 -3.766 2.909 1.00 1.00 N ATOM 45 CA LYS A 5 -2.485 -4.639 1.806 1.00 1.00 C ATOM 46 C LYS A 5 -2.611 -3.851 0.508 1.00 1.00 C ATOM 47 O LYS A 5 -2.492 -2.629 0.503 1.00 1.00 O ATOM 48 CB LYS A 5 -3.808 -5.340 2.109 1.00 1.00 C ATOM 49 CG LYS A 5 -3.983 -5.714 3.572 1.00 1.00 C ATOM 50 CD LYS A 5 -5.222 -5.068 4.172 1.00 1.00 C ATOM 51 CE LYS A 5 -6.488 -5.531 3.469 1.00 1.00 C ATOM 52 NZ LYS A 5 -7.612 -4.574 3.662 1.00 1.00 N ATOM 0 H LYS A 5 -2.749 -2.995 3.076 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.702 -5.388 1.688 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.630 -4.690 1.809 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.878 -6.243 1.502 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.056 -6.798 3.665 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.102 -5.405 4.135 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -5.283 -5.312 5.233 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.140 -3.984 4.099 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -6.290 -5.648 2.404 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -6.776 -6.511 3.849 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -8.425 -4.872 3.086 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -7.886 -4.558 4.665 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -7.311 -3.622 3.370 1.00 1.00 H new ATOM 66 N LEU A 6 -2.856 -4.560 -0.590 1.00 1.00 N ATOM 67 CA LEU A 6 -3.000 -3.931 -1.900 1.00 1.00 C ATOM 68 C LEU A 6 -4.228 -3.025 -1.949 1.00 1.00 C ATOM 69 O LEU A 6 -5.344 -3.469 -1.680 1.00 1.00 O ATOM 70 CB LEU A 6 -3.109 -5.006 -2.984 1.00 1.00 C ATOM 71 CG LEU A 6 -1.793 -5.394 -3.660 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.448 -4.404 -4.761 1.00 1.00 C ATOM 73 CD2 LEU A 6 -0.664 -5.480 -2.643 1.00 1.00 C ATOM 0 H LEU A 6 -2.959 -5.575 -0.599 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.117 -3.317 -2.078 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.548 -5.900 -2.542 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -3.802 -4.657 -3.750 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.919 -6.379 -4.108 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.509 -4.695 -5.231 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.242 -4.400 -5.508 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.346 -3.406 -4.334 1.00 1.00 H new ATOM 0 HD21 LEU A 6 0.261 -5.757 -3.149 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.536 -4.512 -2.158 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -0.907 -6.232 -1.893 1.00 1.00 H new ATOM 85 N PHE A 7 -4.022 -1.752 -2.301 1.00 1.00 N ATOM 86 CA PHE A 7 -5.138 -0.793 -2.389 1.00 1.00 C ATOM 87 C PHE A 7 -5.675 -0.410 -1.008 1.00 1.00 C ATOM 88 O PHE A 7 -6.523 0.476 -0.892 1.00 1.00 O ATOM 89 CB PHE A 7 -6.273 -1.377 -3.235 1.00 1.00 C ATOM 90 CG PHE A 7 -5.800 -2.060 -4.487 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.859 -1.458 -5.307 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.297 -3.303 -4.843 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.423 -2.084 -6.459 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.865 -3.934 -5.994 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.926 -3.324 -6.803 1.00 1.00 C ATOM 0 H PHE A 7 -3.107 -1.361 -2.528 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.751 0.110 -2.862 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.834 -2.091 -2.632 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.962 -0.577 -3.506 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.462 -0.489 -5.043 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -7.031 -3.785 -4.214 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.690 -1.604 -7.090 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.261 -4.903 -6.261 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.586 -3.815 -7.703 1.00 1.00 H new ATOM 105 N SER A 8 -5.190 -1.077 0.032 1.00 1.00 N ATOM 106 CA SER A 8 -5.634 -0.801 1.394 1.00 1.00 C ATOM 107 C SER A 8 -5.123 0.543 1.890 1.00 1.00 C ATOM 108 O SER A 8 -4.267 0.603 2.774 1.00 1.00 O ATOM 109 CB SER A 8 -5.178 -1.916 2.333 1.00 1.00 C ATOM 110 OG SER A 8 -6.058 -3.026 2.274 1.00 1.00 O ATOM 0 H SER A 8 -4.488 -1.814 -0.041 1.00 1.00 H new ATOM 0 HA SER A 8 -6.723 -0.760 1.386 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.170 -2.232 2.064 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.132 -1.539 3.355 1.00 1.00 H new ATOM 0 HG SER A 8 -6.859 -2.781 1.766 1.00 1.00 H new ATOM 116 N GLY A 9 -5.671 1.614 1.324 1.00 1.00 N ATOM 117 CA GLY A 9 -5.289 2.970 1.714 1.00 1.00 C ATOM 118 C GLY A 9 -3.868 3.074 2.235 1.00 1.00 C ATOM 119 O GLY A 9 -2.964 2.401 1.745 1.00 1.00 O ATOM 0 H GLY A 9 -6.381 1.571 0.593 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.402 3.632 0.855 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -5.976 3.325 2.482 1.00 1.00 H new ATOM 123 N CYS A 10 -3.682 3.919 3.236 1.00 1.00 N ATOM 124 CA CYS A 10 -2.378 4.117 3.848 1.00 1.00 C ATOM 125 C CYS A 10 -2.489 4.105 5.372 1.00 1.00 C ATOM 126 O CYS A 10 -2.822 5.117 5.989 1.00 1.00 O ATOM 127 CB CYS A 10 -1.753 5.429 3.370 1.00 1.00 C ATOM 128 SG CYS A 10 -0.869 5.293 1.781 1.00 1.00 S ATOM 0 H CYS A 10 -4.426 4.484 3.645 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.731 3.294 3.544 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.537 6.180 3.275 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.059 5.788 4.131 1.00 1.00 H new ATOM 133 N ASP A 11 -2.216 2.947 5.970 1.00 1.00 N ATOM 134 CA ASP A 11 -2.294 2.790 7.421 1.00 1.00 C ATOM 135 C ASP A 11 -1.176 3.550 8.130 1.00 1.00 C ATOM 136 O ASP A 11 -0.253 4.057 7.494 1.00 1.00 O ATOM 137 CB ASP A 11 -2.231 1.308 7.796 1.00 1.00 C ATOM 138 CG ASP A 11 -3.073 0.983 9.014 1.00 1.00 C ATOM 139 OD1 ASP A 11 -4.215 1.481 9.097 1.00 1.00 O ATOM 140 OD2 ASP A 11 -2.589 0.231 9.886 1.00 1.00 O ATOM 0 H ASP A 11 -1.938 2.102 5.471 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.246 3.208 7.747 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.571 0.708 6.952 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -1.195 1.029 7.989 1.00 1.00 H new ATOM 145 N THR A 12 -1.274 3.628 9.456 1.00 1.00 N ATOM 146 CA THR A 12 -0.281 4.325 10.266 1.00 1.00 C ATOM 147 C THR A 12 1.046 3.568 10.305 1.00 1.00 C ATOM 148 O THR A 12 1.947 3.830 9.509 1.00 1.00 O ATOM 149 CB THR A 12 -0.815 4.541 11.685 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.821 3.592 11.992 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.403 5.919 11.899 1.00 1.00 C ATOM 0 H THR A 12 -2.036 3.214 9.993 1.00 1.00 H new ATOM 0 HA THR A 12 -0.093 5.294 9.804 1.00 1.00 H new ATOM 0 HB THR A 12 0.049 4.426 12.340 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.148 3.745 12.903 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.763 6.006 12.924 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.637 6.673 11.718 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.233 6.072 11.209 1.00 1.00 H new ATOM 159 N ASN A 13 1.160 2.639 11.245 1.00 1.00 N ATOM 160 CA ASN A 13 2.376 1.845 11.406 1.00 1.00 C ATOM 161 C ASN A 13 2.552 0.863 10.251 1.00 1.00 C ATOM 162 O ASN A 13 3.487 0.981 9.459 1.00 1.00 O ATOM 163 CB ASN A 13 2.341 1.085 12.733 1.00 1.00 C ATOM 164 CG ASN A 13 3.725 0.872 13.315 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.706 1.441 12.836 1.00 1.00 O ATOM 166 ND2 ASN A 13 3.810 0.049 14.353 1.00 1.00 N ATOM 0 H ASN A 13 0.422 2.414 11.912 1.00 1.00 H new ATOM 0 HA ASN A 13 3.224 2.529 11.405 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.730 1.636 13.448 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.861 0.118 12.582 1.00 1.00 H new ATOM 0 HD21 ASN A 13 4.715 -0.133 14.786 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.970 -0.401 14.717 1.00 1.00 H new ATOM 173 N ALA A 14 1.642 -0.102 10.158 1.00 1.00 N ATOM 174 CA ALA A 14 1.676 -1.108 9.102 1.00 1.00 C ATOM 175 C ALA A 14 1.311 -0.506 7.749 1.00 1.00 C ATOM 176 O ALA A 14 0.717 -1.183 6.905 1.00 1.00 O ATOM 177 CB ALA A 14 0.739 -2.258 9.440 1.00 1.00 C ATOM 0 H ALA A 14 0.864 -0.208 10.809 1.00 1.00 H new ATOM 0 HA ALA A 14 2.695 -1.489 9.034 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.774 -3.002 8.644 1.00 1.00 H new ATOM 0 HB2 ALA A 14 1.050 -2.717 10.379 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.279 -1.881 9.540 1.00 1.00 H new ATOM 183 N ASP A 15 1.663 0.769 7.568 1.00 1.00 N ATOM 184 CA ASP A 15 1.390 1.526 6.344 1.00 1.00 C ATOM 185 C ASP A 15 1.917 0.819 5.105 1.00 1.00 C ATOM 186 O ASP A 15 2.675 1.387 4.318 1.00 1.00 O ATOM 187 CB ASP A 15 2.012 2.920 6.439 1.00 1.00 C ATOM 188 CG ASP A 15 1.471 3.868 5.386 1.00 1.00 C ATOM 189 OD1 ASP A 15 1.199 3.408 4.257 1.00 1.00 O ATOM 190 OD2 ASP A 15 1.319 5.069 5.690 1.00 1.00 O ATOM 0 H ASP A 15 2.153 1.313 8.278 1.00 1.00 H new ATOM 0 HA ASP A 15 0.307 1.607 6.248 1.00 1.00 H new ATOM 0 HB2 ASP A 15 1.820 3.334 7.429 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.094 2.840 6.331 1.00 1.00 H new ATOM 195 N CYS A 16 1.492 -0.413 4.937 1.00 1.00 N ATOM 196 CA CYS A 16 1.884 -1.218 3.796 1.00 1.00 C ATOM 197 C CYS A 16 3.385 -1.430 3.735 1.00 1.00 C ATOM 198 O CYS A 16 4.166 -0.481 3.685 1.00 1.00 O ATOM 199 CB CYS A 16 1.408 -0.564 2.510 1.00 1.00 C ATOM 200 SG CYS A 16 -0.124 -1.277 1.840 1.00 1.00 S ATOM 0 H CYS A 16 0.865 -0.888 5.586 1.00 1.00 H new ATOM 0 HA CYS A 16 1.415 -2.195 3.912 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.252 0.499 2.691 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.194 -0.648 1.759 1.00 1.00 H new ATOM 205 N CYS A 17 3.766 -2.695 3.723 1.00 1.00 N ATOM 206 CA CYS A 17 5.177 -3.083 3.648 1.00 1.00 C ATOM 207 C CYS A 17 5.925 -2.253 2.605 1.00 1.00 C ATOM 208 O CYS A 17 5.314 -1.582 1.773 1.00 1.00 O ATOM 209 CB CYS A 17 5.308 -4.567 3.299 1.00 1.00 C ATOM 210 SG CYS A 17 5.272 -5.680 4.739 1.00 1.00 S ATOM 0 H CYS A 17 3.118 -3.482 3.764 1.00 1.00 H new ATOM 0 HA CYS A 17 5.619 -2.898 4.627 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.500 -4.842 2.622 1.00 1.00 H new ATOM 0 HB3 CYS A 17 6.242 -4.720 2.759 1.00 1.00 H new ATOM 215 N GLU A 18 7.251 -2.299 2.666 1.00 1.00 N ATOM 216 CA GLU A 18 8.095 -1.553 1.743 1.00 1.00 C ATOM 217 C GLU A 18 8.045 -2.127 0.324 1.00 1.00 C ATOM 218 O GLU A 18 9.008 -2.737 -0.141 1.00 1.00 O ATOM 219 CB GLU A 18 9.537 -1.542 2.254 1.00 1.00 C ATOM 220 CG GLU A 18 10.188 -2.916 2.277 1.00 1.00 C ATOM 221 CD GLU A 18 11.205 -3.060 3.391 1.00 1.00 C ATOM 222 OE1 GLU A 18 12.136 -2.231 3.456 1.00 1.00 O ATOM 223 OE2 GLU A 18 11.070 -4.003 4.199 1.00 1.00 O ATOM 0 H GLU A 18 7.767 -2.850 3.352 1.00 1.00 H new ATOM 0 HA GLU A 18 7.712 -0.534 1.695 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.131 -0.879 1.625 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.553 -1.125 3.261 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.417 -3.677 2.393 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.675 -3.099 1.319 1.00 1.00 H new ATOM 230 N GLY A 19 6.927 -1.917 -0.367 1.00 1.00 N ATOM 231 CA GLY A 19 6.794 -2.410 -1.726 1.00 1.00 C ATOM 232 C GLY A 19 5.908 -1.514 -2.565 1.00 1.00 C ATOM 233 O GLY A 19 6.372 -0.858 -3.497 1.00 1.00 O ATOM 0 H GLY A 19 6.113 -1.416 -0.011 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.780 -2.479 -2.186 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.379 -3.418 -1.708 1.00 1.00 H new ATOM 237 N TYR A 20 4.629 -1.484 -2.219 1.00 1.00 N ATOM 238 CA TYR A 20 3.655 -0.664 -2.921 1.00 1.00 C ATOM 239 C TYR A 20 3.777 0.797 -2.492 1.00 1.00 C ATOM 240 O TYR A 20 4.415 1.105 -1.485 1.00 1.00 O ATOM 241 CB TYR A 20 2.230 -1.177 -2.666 1.00 1.00 C ATOM 242 CG TYR A 20 2.117 -2.236 -1.591 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.387 -1.944 -0.263 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.745 -3.533 -1.916 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.289 -2.917 0.715 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.644 -4.512 -0.945 1.00 1.00 C ATOM 247 CZ TYR A 20 1.918 -4.198 0.369 1.00 1.00 C ATOM 248 OH TYR A 20 1.819 -5.169 1.339 1.00 1.00 O ATOM 0 H TYR A 20 4.240 -2.025 -1.447 1.00 1.00 H new ATOM 0 HA TYR A 20 3.860 -0.731 -3.990 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.599 -0.332 -2.391 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.833 -1.581 -3.597 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.678 -0.941 0.012 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.531 -3.782 -2.945 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.502 -2.674 1.745 1.00 1.00 H new ATOM 0 HE2 TYR A 20 1.352 -5.516 -1.214 1.00 1.00 H new ATOM 0 HH TYR A 20 1.093 -4.942 1.956 1.00 1.00 H new ATOM 258 N VAL A 21 3.169 1.694 -3.263 1.00 1.00 N ATOM 259 CA VAL A 21 3.222 3.120 -2.957 1.00 1.00 C ATOM 260 C VAL A 21 2.139 3.513 -1.958 1.00 1.00 C ATOM 261 O VAL A 21 1.251 2.720 -1.647 1.00 1.00 O ATOM 262 CB VAL A 21 3.062 3.974 -4.228 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.311 3.890 -5.091 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.833 3.540 -5.013 1.00 1.00 C ATOM 0 H VAL A 21 2.636 1.460 -4.101 1.00 1.00 H new ATOM 0 HA VAL A 21 4.202 3.310 -2.519 1.00 1.00 H new ATOM 0 HB VAL A 21 2.925 5.013 -3.929 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.178 4.500 -5.984 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.169 4.256 -4.526 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.483 2.854 -5.382 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.737 4.155 -5.908 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.936 2.494 -5.301 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.944 3.660 -4.393 1.00 1.00 H new ATOM 274 N CYS A 22 2.217 4.745 -1.460 1.00 1.00 N ATOM 275 CA CYS A 22 1.238 5.239 -0.498 1.00 1.00 C ATOM 276 C CYS A 22 0.297 6.244 -1.150 1.00 1.00 C ATOM 277 O CYS A 22 -0.202 7.165 -0.503 1.00 1.00 O ATOM 278 CB CYS A 22 1.940 5.868 0.710 1.00 1.00 C ATOM 279 SG CYS A 22 0.825 6.378 2.067 1.00 1.00 S ATOM 0 H CYS A 22 2.945 5.416 -1.706 1.00 1.00 H new ATOM 0 HA CYS A 22 0.646 4.392 -0.152 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.665 5.155 1.103 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.501 6.740 0.373 1.00 1.00 H new ATOM 284 N ARG A 23 0.053 6.048 -2.436 1.00 1.00 N ATOM 285 CA ARG A 23 -0.836 6.913 -3.192 1.00 1.00 C ATOM 286 C ARG A 23 -2.280 6.704 -2.747 1.00 1.00 C ATOM 287 O ARG A 23 -2.522 6.182 -1.658 1.00 1.00 O ATOM 288 CB ARG A 23 -0.675 6.627 -4.678 1.00 1.00 C ATOM 289 CG ARG A 23 0.115 7.692 -5.424 1.00 1.00 C ATOM 290 CD ARG A 23 0.883 8.635 -4.505 1.00 1.00 C ATOM 291 NE ARG A 23 1.961 9.327 -5.208 1.00 1.00 N ATOM 292 CZ ARG A 23 3.056 8.723 -5.664 1.00 1.00 C ATOM 293 NH1 ARG A 23 3.222 7.417 -5.494 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.987 9.426 -6.293 1.00 1.00 N ATOM 0 H ARG A 23 0.463 5.290 -2.981 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.577 7.955 -3.006 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.178 5.665 -4.802 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.662 6.536 -5.131 1.00 1.00 H new ATOM 0 HG2 ARG A 23 0.817 7.205 -6.101 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.569 8.275 -6.040 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.196 9.368 -4.082 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.298 8.070 -3.671 1.00 1.00 H new ATOM 0 HE ARG A 23 1.869 10.332 -5.358 1.00 1.00 H new ATOM 0 HH11 ARG A 23 2.508 6.871 -5.012 1.00 1.00 H new ATOM 0 HH12 ARG A 23 4.063 6.960 -5.846 1.00 1.00 H new ATOM 0 HH21 ARG A 23 3.864 10.430 -6.428 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.826 8.963 -6.643 1.00 1.00 H new ATOM 308 N LEU A 24 -3.241 7.098 -3.585 1.00 1.00 N ATOM 309 CA LEU A 24 -4.656 6.927 -3.256 1.00 1.00 C ATOM 310 C LEU A 24 -4.907 5.536 -2.674 1.00 1.00 C ATOM 311 O LEU A 24 -5.795 5.345 -1.844 1.00 1.00 O ATOM 312 CB LEU A 24 -5.522 7.137 -4.500 1.00 1.00 C ATOM 313 CG LEU A 24 -5.383 8.509 -5.161 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.652 8.412 -6.654 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.327 9.510 -4.511 1.00 1.00 C ATOM 0 H LEU A 24 -3.066 7.535 -4.490 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.926 7.673 -2.509 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.270 6.370 -5.233 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.566 6.986 -4.227 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.360 8.858 -5.020 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.548 9.398 -7.107 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.937 7.727 -7.109 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.664 8.042 -6.818 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.216 10.481 -4.993 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -7.355 9.166 -4.622 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.087 9.601 -3.452 1.00 1.00 H new ATOM 327 N TRP A 25 -4.098 4.573 -3.110 1.00 1.00 N ATOM 328 CA TRP A 25 -4.200 3.200 -2.635 1.00 1.00 C ATOM 329 C TRP A 25 -2.830 2.607 -2.402 1.00 1.00 C ATOM 330 O TRP A 25 -1.805 3.193 -2.752 1.00 1.00 O ATOM 331 CB TRP A 25 -4.908 2.295 -3.649 1.00 1.00 C ATOM 332 CG TRP A 25 -4.861 2.795 -5.061 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.741 2.932 -5.827 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.961 3.210 -5.878 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.071 3.393 -7.075 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.430 3.579 -7.131 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.340 3.305 -5.676 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.233 4.034 -8.174 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -8.135 3.758 -6.712 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.580 4.117 -7.947 1.00 1.00 C ATOM 0 H TRP A 25 -3.359 4.723 -3.797 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.772 3.245 -1.708 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.456 1.304 -3.612 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.950 2.181 -3.351 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.737 2.709 -5.497 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.415 3.569 -7.836 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.777 3.029 -4.728 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.808 4.311 -9.127 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -9.202 3.837 -6.567 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.229 4.467 -8.737 1.00 1.00 H new ATOM 351 N CYS A 26 -2.838 1.406 -1.860 1.00 1.00 N ATOM 352 CA CYS A 26 -1.625 0.665 -1.627 1.00 1.00 C ATOM 353 C CYS A 26 -1.284 -0.113 -2.890 1.00 1.00 C ATOM 354 O CYS A 26 -1.222 -1.344 -2.882 1.00 1.00 O ATOM 355 CB CYS A 26 -1.802 -0.283 -0.454 1.00 1.00 C ATOM 356 SG CYS A 26 -1.114 0.331 1.110 1.00 1.00 S ATOM 0 H CYS A 26 -3.687 0.921 -1.571 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.813 1.351 -1.385 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.865 -0.480 -0.318 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.330 -1.235 -0.697 1.00 1.00 H new ATOM 361 N LYS A 27 -1.120 0.629 -3.978 1.00 1.00 N ATOM 362 CA LYS A 27 -0.810 0.064 -5.286 1.00 1.00 C ATOM 363 C LYS A 27 0.634 -0.430 -5.349 1.00 1.00 C ATOM 364 O LYS A 27 1.543 0.218 -4.830 1.00 1.00 O ATOM 365 CB LYS A 27 -1.079 1.109 -6.376 1.00 1.00 C ATOM 366 CG LYS A 27 -0.482 0.772 -7.732 1.00 1.00 C ATOM 367 CD LYS A 27 0.499 1.841 -8.192 1.00 1.00 C ATOM 368 CE LYS A 27 0.270 2.227 -9.646 1.00 1.00 C ATOM 369 NZ LYS A 27 -1.170 2.466 -9.940 1.00 1.00 N ATOM 0 H LYS A 27 -1.199 1.646 -3.978 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.455 -0.799 -5.454 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.156 1.230 -6.487 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.682 2.069 -6.047 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.027 -0.191 -7.677 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.281 0.669 -8.467 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.398 2.724 -7.561 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.519 1.476 -8.069 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.841 3.126 -9.877 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.646 1.436 -10.295 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.259 3.220 -10.651 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.599 1.593 -10.307 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.659 2.752 -9.068 1.00 1.00 H new ATOM 383 N LEU A 28 0.841 -1.564 -6.009 1.00 1.00 N ATOM 384 CA LEU A 28 2.176 -2.129 -6.160 1.00 1.00 C ATOM 385 C LEU A 28 3.090 -1.174 -6.912 1.00 1.00 C ATOM 386 O LEU A 28 2.636 -0.285 -7.628 1.00 1.00 O ATOM 387 CB LEU A 28 2.104 -3.473 -6.889 1.00 1.00 C ATOM 388 CG LEU A 28 2.617 -4.668 -6.086 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.475 -5.339 -5.339 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.319 -5.663 -6.998 1.00 1.00 C ATOM 0 H LEU A 28 0.100 -2.110 -6.448 1.00 1.00 H new ATOM 0 HA LEU A 28 2.592 -2.287 -5.165 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.068 -3.661 -7.172 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.679 -3.400 -7.812 1.00 1.00 H new ATOM 0 HG LEU A 28 3.339 -4.306 -5.354 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.859 -6.188 -4.773 1.00 1.00 H new ATOM 0 HD12 LEU A 28 1.018 -4.624 -4.655 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.728 -5.687 -6.053 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.677 -6.507 -6.408 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.620 -6.020 -7.754 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.164 -5.176 -7.486 1.00 1.00 H new ATOM 402 N ASP A 29 4.382 -1.370 -6.729 1.00 1.00 N ATOM 403 CA ASP A 29 5.390 -0.537 -7.375 1.00 1.00 C ATOM 404 C ASP A 29 5.340 -0.693 -8.891 1.00 1.00 C ATOM 405 O ASP A 29 6.207 -1.332 -9.490 1.00 1.00 O ATOM 406 CB ASP A 29 6.784 -0.896 -6.858 1.00 1.00 C ATOM 407 CG ASP A 29 7.726 0.292 -6.859 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.236 1.437 -6.764 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.952 0.078 -6.956 1.00 1.00 O ATOM 0 H ASP A 29 4.765 -2.104 -6.134 1.00 1.00 H new ATOM 0 HA ASP A 29 5.175 0.503 -7.131 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.702 -1.290 -5.845 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.204 -1.690 -7.476 1.00 1.00 H new ATOM 414 N TRP A 30 4.320 -0.105 -9.507 1.00 1.00 N ATOM 415 CA TRP A 30 4.153 -0.175 -10.955 1.00 1.00 C ATOM 416 C TRP A 30 5.410 0.306 -11.676 1.00 1.00 C ATOM 417 O TRP A 30 5.911 -0.434 -12.549 1.00 1.00 O ATOM 418 CB TRP A 30 2.947 0.662 -11.389 1.00 1.00 C ATOM 419 CG TRP A 30 1.834 -0.155 -11.970 1.00 1.00 C ATOM 420 CD1 TRP A 30 1.588 -0.380 -13.293 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.816 -0.857 -11.247 1.00 1.00 C ATOM 422 NE1 TRP A 30 0.480 -1.178 -13.438 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.012 -1.484 -12.197 1.00 1.00 C ATOM 424 CE3 TRP A 30 0.523 -1.016 -9.889 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.111 -2.258 -11.832 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -0.568 -1.784 -9.529 1.00 1.00 C ATOM 427 CH2 TRP A 30 -1.373 -2.398 -10.497 1.00 1.00 C ATOM 428 OXT TRP A 30 5.882 1.419 -11.361 1.00 1.00 O ATOM 0 H TRP A 30 3.595 0.427 -9.025 1.00 1.00 H new ATOM 0 HA TRP A 30 3.981 -1.217 -11.226 1.00 1.00 H new ATOM 0 HB2 TRP A 30 2.570 1.216 -10.529 1.00 1.00 H new ATOM 0 HB3 TRP A 30 3.271 1.397 -12.125 1.00 1.00 H new ATOM 0 HD1 TRP A 30 2.179 0.012 -14.108 1.00 1.00 H new ATOM 0 HE1 TRP A 30 0.087 -1.492 -14.326 1.00 1.00 H new ATOM 0 HE3 TRP A 30 1.138 -0.547 -9.135 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -1.734 -2.731 -12.577 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -0.804 -1.913 -8.483 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.217 -2.994 -10.183 1.00 1.00 H new TER 439 TRP A 30