USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 159 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.664 K(o=-0.66,f=-1.7) USER MOD Single : A 4 ASN : amide:sc=-0.00669 K(o=-0.0067,f=-2.9!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -134:sc= -1.68 (180deg=-3.82!) USER MOD Single : A 14 THR OG1 : rot 130:sc= -0.726 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 165:sc= 0.0452 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.693 -6.607 20.108 1.00 0.00 N ATOM 2 CA GLU A 1 -4.727 -7.653 19.100 1.00 0.00 C ATOM 3 C GLU A 1 -4.091 -7.158 17.799 1.00 0.00 C ATOM 4 O GLU A 1 -4.787 -6.668 16.911 1.00 0.00 O ATOM 5 CB GLU A 1 -6.159 -8.137 18.861 1.00 0.00 C ATOM 6 CG GLU A 1 -6.383 -9.515 19.485 1.00 0.00 C ATOM 7 CD GLU A 1 -6.973 -9.391 20.891 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.068 -8.798 20.997 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.315 -9.892 21.829 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.128 -6.956 20.986 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.706 -6.336 20.294 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.221 -5.778 19.766 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.148 -8.501 19.465 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.864 -7.422 19.286 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.357 -8.182 17.790 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.055 -10.099 18.855 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.438 -10.056 19.530 1.00 0.00 H new ATOM 16 N ASN A 2 -2.776 -7.302 17.729 1.00 0.00 N ATOM 17 CA ASN A 2 -2.038 -6.878 16.551 1.00 0.00 C ATOM 18 C ASN A 2 -1.956 -8.039 15.559 1.00 0.00 C ATOM 19 O ASN A 2 -1.757 -9.187 15.957 1.00 0.00 O ATOM 20 CB ASN A 2 -0.612 -6.464 16.914 1.00 0.00 C ATOM 21 CG ASN A 2 -0.612 -5.413 18.027 1.00 0.00 C ATOM 22 OD1 ASN A 2 -1.498 -4.583 18.131 1.00 0.00 O ATOM 23 ND2 ASN A 2 0.431 -5.495 18.848 1.00 0.00 N ATOM 0 H ASN A 2 -2.202 -7.706 18.469 1.00 0.00 H new ATOM 0 HA ASN A 2 -2.561 -6.026 16.115 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.046 -7.339 17.235 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.110 -6.065 16.033 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.524 -4.837 19.622 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.138 -6.216 18.704 1.00 0.00 H new ATOM 30 N PHE A 3 -2.113 -7.702 14.287 1.00 0.00 N ATOM 31 CA PHE A 3 -2.060 -8.703 13.236 1.00 0.00 C ATOM 32 C PHE A 3 -1.350 -8.157 11.995 1.00 0.00 C ATOM 33 O PHE A 3 -0.422 -8.782 11.480 1.00 0.00 O ATOM 34 CB PHE A 3 -3.505 -9.048 12.872 1.00 0.00 C ATOM 35 CG PHE A 3 -3.679 -10.445 12.271 1.00 0.00 C ATOM 36 CD1 PHE A 3 -3.337 -10.677 10.976 1.00 0.00 C ATOM 37 CD2 PHE A 3 -4.177 -11.455 13.034 1.00 0.00 C ATOM 38 CE1 PHE A 3 -3.498 -11.972 10.419 1.00 0.00 C ATOM 39 CE2 PHE A 3 -4.339 -12.751 12.477 1.00 0.00 C ATOM 40 CZ PHE A 3 -3.996 -12.983 11.182 1.00 0.00 C ATOM 0 H PHE A 3 -2.277 -6.750 13.961 1.00 0.00 H new ATOM 0 HA PHE A 3 -1.509 -9.577 13.583 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -4.123 -8.969 13.766 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.876 -8.309 12.162 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.942 -9.875 10.370 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -4.449 -11.271 14.063 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.226 -12.155 9.390 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.735 -13.553 13.082 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.119 -13.969 10.759 1.00 0.00 H new ATOM 50 N ASN A 4 -1.812 -6.998 11.550 1.00 0.00 N ATOM 51 CA ASN A 4 -1.233 -6.362 10.379 1.00 0.00 C ATOM 52 C ASN A 4 -0.434 -5.131 10.816 1.00 0.00 C ATOM 53 O ASN A 4 -0.676 -4.027 10.332 1.00 0.00 O ATOM 54 CB ASN A 4 -2.320 -5.899 9.409 1.00 0.00 C ATOM 55 CG ASN A 4 -3.517 -5.317 10.164 1.00 0.00 C ATOM 56 OD1 ASN A 4 -4.265 -6.016 10.827 1.00 0.00 O ATOM 57 ND2 ASN A 4 -3.656 -4.002 10.026 1.00 0.00 N ATOM 0 H ASN A 4 -2.581 -6.483 11.979 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.593 -7.091 9.882 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.912 -5.148 8.732 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.646 -6.738 8.795 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.425 -3.519 10.490 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.994 -3.476 9.456 1.00 0.00 H new ATOM 64 N GLY A 5 0.499 -5.364 11.727 1.00 0.00 N ATOM 65 CA GLY A 5 1.335 -4.288 12.234 1.00 0.00 C ATOM 66 C GLY A 5 0.979 -3.956 13.684 1.00 0.00 C ATOM 67 O GLY A 5 1.863 -3.699 14.500 1.00 0.00 O ATOM 0 H GLY A 5 0.695 -6.281 12.127 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.384 -4.576 12.170 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.210 -3.401 11.613 1.00 0.00 H new ATOM 71 N GLY A 6 -0.316 -3.973 13.962 1.00 0.00 N ATOM 72 CA GLY A 6 -0.799 -3.676 15.300 1.00 0.00 C ATOM 73 C GLY A 6 -1.688 -2.431 15.298 1.00 0.00 C ATOM 74 O GLY A 6 -1.402 -1.458 15.995 1.00 0.00 O ATOM 0 H GLY A 6 -1.046 -4.188 13.283 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.360 -4.527 15.685 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.047 -3.522 15.970 1.00 0.00 H new ATOM 78 N CYS A 7 -2.749 -2.502 14.508 1.00 0.00 N ATOM 79 CA CYS A 7 -3.683 -1.392 14.407 1.00 0.00 C ATOM 80 C CYS A 7 -4.915 -1.722 15.252 1.00 0.00 C ATOM 81 O CYS A 7 -4.992 -2.794 15.850 1.00 0.00 O ATOM 82 CB CYS A 7 -4.051 -1.093 12.952 1.00 0.00 C ATOM 83 SG CYS A 7 -2.664 -0.503 11.915 1.00 0.00 S ATOM 0 H CYS A 7 -2.983 -3.310 13.932 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.216 -0.484 14.788 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.463 -1.997 12.503 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.841 -0.342 12.939 1.00 0.00 H new ATOM 88 N LEU A 8 -5.846 -0.781 15.274 1.00 0.00 N ATOM 89 CA LEU A 8 -7.071 -0.958 16.035 1.00 0.00 C ATOM 90 C LEU A 8 -8.090 -1.721 15.186 1.00 0.00 C ATOM 91 O LEU A 8 -8.591 -2.765 15.600 1.00 0.00 O ATOM 92 CB LEU A 8 -7.584 0.390 16.547 1.00 0.00 C ATOM 93 CG LEU A 8 -8.955 0.373 17.226 1.00 0.00 C ATOM 94 CD1 LEU A 8 -8.937 -0.511 18.474 1.00 0.00 C ATOM 95 CD2 LEU A 8 -9.431 1.793 17.537 1.00 0.00 C ATOM 0 H LEU A 8 -5.777 0.107 14.777 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.882 -1.560 16.924 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.856 0.789 17.253 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.625 1.083 15.707 1.00 0.00 H new ATOM 0 HG LEU A 8 -9.674 -0.063 16.532 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.923 -0.506 18.938 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.673 -1.531 18.194 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.202 -0.127 19.181 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.408 1.752 18.019 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.718 2.278 18.203 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.507 2.362 16.611 1.00 0.00 H new ATOM 107 N ALA A 9 -8.364 -1.170 14.013 1.00 0.00 N ATOM 108 CA ALA A 9 -9.313 -1.787 13.101 1.00 0.00 C ATOM 109 C ALA A 9 -9.773 -0.750 12.073 1.00 0.00 C ATOM 110 O ALA A 9 -10.652 0.062 12.356 1.00 0.00 O ATOM 111 CB ALA A 9 -10.479 -2.374 13.898 1.00 0.00 C ATOM 0 H ALA A 9 -7.946 -0.304 13.673 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.845 -2.607 12.556 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.191 -2.837 13.214 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.103 -3.125 14.593 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.975 -1.580 14.455 1.00 0.00 H new ATOM 117 N GLY A 10 -9.158 -0.812 10.901 1.00 0.00 N ATOM 118 CA GLY A 10 -9.493 0.110 9.830 1.00 0.00 C ATOM 119 C GLY A 10 -8.277 0.947 9.428 1.00 0.00 C ATOM 120 O GLY A 10 -8.063 1.208 8.244 1.00 0.00 O ATOM 0 H GLY A 10 -8.429 -1.487 10.670 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.858 -0.447 8.967 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.302 0.767 10.150 1.00 0.00 H new ATOM 124 N TYR A 11 -7.512 1.344 10.434 1.00 0.00 N ATOM 125 CA TYR A 11 -6.324 2.147 10.199 1.00 0.00 C ATOM 126 C TYR A 11 -5.378 1.451 9.217 1.00 0.00 C ATOM 127 O TYR A 11 -5.418 0.231 9.070 1.00 0.00 O ATOM 128 CB TYR A 11 -5.626 2.275 11.555 1.00 0.00 C ATOM 129 CG TYR A 11 -6.382 3.144 12.563 1.00 0.00 C ATOM 130 CD1 TYR A 11 -6.364 4.518 12.440 1.00 0.00 C ATOM 131 CD2 TYR A 11 -7.081 2.552 13.595 1.00 0.00 C ATOM 132 CE1 TYR A 11 -7.074 5.335 13.389 1.00 0.00 C ATOM 133 CE2 TYR A 11 -7.793 3.369 14.544 1.00 0.00 C ATOM 134 CZ TYR A 11 -7.754 4.720 14.394 1.00 0.00 C ATOM 135 OH TYR A 11 -8.426 5.493 15.290 1.00 0.00 O ATOM 0 H TYR A 11 -7.692 1.125 11.414 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.592 3.114 9.774 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.491 1.280 11.978 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.632 2.695 11.402 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.817 4.981 11.632 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.094 1.476 13.691 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.067 6.412 13.305 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.345 2.919 15.356 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.867 4.919 15.951 1.00 0.00 H new ATOM 145 N MET A 12 -4.550 2.259 8.570 1.00 0.00 N ATOM 146 CA MET A 12 -3.596 1.737 7.607 1.00 0.00 C ATOM 147 C MET A 12 -2.162 1.881 8.120 1.00 0.00 C ATOM 148 O MET A 12 -1.880 2.747 8.948 1.00 0.00 O ATOM 149 CB MET A 12 -3.744 2.490 6.283 1.00 0.00 C ATOM 150 CG MET A 12 -4.039 3.972 6.525 1.00 0.00 C ATOM 151 SD MET A 12 -3.708 4.909 5.043 1.00 0.00 S ATOM 152 CE MET A 12 -3.375 6.511 5.758 1.00 0.00 C ATOM 0 H MET A 12 -4.521 3.271 8.694 1.00 0.00 H new ATOM 0 HA MET A 12 -3.802 0.677 7.458 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.830 2.388 5.698 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.548 2.046 5.696 1.00 0.00 H new ATOM 0 HG2 MET A 12 -5.080 4.100 6.822 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.425 4.344 7.345 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.913 7.277 5.200 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.703 6.521 6.797 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.305 6.714 5.713 1.00 0.00 H new ATOM 162 N ARG A 13 -1.294 1.022 7.607 1.00 0.00 N ATOM 163 CA ARG A 13 0.104 1.044 8.004 1.00 0.00 C ATOM 164 C ARG A 13 0.934 1.818 6.978 1.00 0.00 C ATOM 165 O ARG A 13 1.221 1.310 5.895 1.00 0.00 O ATOM 166 CB ARG A 13 0.661 -0.375 8.135 1.00 0.00 C ATOM 167 CG ARG A 13 0.572 -1.124 6.804 1.00 0.00 C ATOM 168 CD ARG A 13 1.966 -1.438 6.257 1.00 0.00 C ATOM 169 NE ARG A 13 1.890 -2.558 5.292 1.00 0.00 N ATOM 170 CZ ARG A 13 1.354 -2.461 4.068 1.00 0.00 C ATOM 171 NH1 ARG A 13 0.842 -1.295 3.652 1.00 0.00 N ATOM 172 NH2 ARG A 13 1.329 -3.530 3.261 1.00 0.00 N ATOM 0 H ARG A 13 -1.531 0.306 6.920 1.00 0.00 H new ATOM 0 HA ARG A 13 0.166 1.538 8.974 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.699 -0.333 8.464 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.106 -0.918 8.900 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.014 -2.050 6.941 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.021 -0.523 6.081 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.382 -0.556 5.771 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.637 -1.697 7.076 1.00 0.00 H new ATOM 0 HE ARG A 13 2.270 -3.461 5.577 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.860 -0.482 4.267 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.434 -1.221 2.720 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.718 -4.418 3.578 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.921 -3.456 2.329 1.00 0.00 H new ATOM 186 N THR A 14 1.296 3.035 7.356 1.00 0.00 N ATOM 187 CA THR A 14 2.090 3.885 6.483 1.00 0.00 C ATOM 188 C THR A 14 3.381 3.172 6.076 1.00 0.00 C ATOM 189 O THR A 14 3.504 1.960 6.242 1.00 0.00 O ATOM 190 CB THR A 14 2.330 5.212 7.205 1.00 0.00 C ATOM 191 OG1 THR A 14 2.864 4.827 8.469 1.00 0.00 O ATOM 192 CG2 THR A 14 1.026 5.932 7.556 1.00 0.00 C ATOM 0 H THR A 14 1.055 3.453 8.254 1.00 0.00 H new ATOM 0 HA THR A 14 1.565 4.096 5.552 1.00 0.00 H new ATOM 0 HB THR A 14 2.945 5.859 6.580 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.682 5.336 8.647 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.253 6.868 8.067 1.00 0.00 H new ATOM 0 HG22 THR A 14 0.470 6.143 6.643 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.425 5.299 8.209 1.00 0.00 H new ATOM 200 N ALA A 15 4.310 3.955 5.549 1.00 0.00 N ATOM 201 CA ALA A 15 5.587 3.415 5.115 1.00 0.00 C ATOM 202 C ALA A 15 6.507 3.259 6.327 1.00 0.00 C ATOM 203 O ALA A 15 7.665 2.868 6.186 1.00 0.00 O ATOM 204 CB ALA A 15 6.188 4.322 4.039 1.00 0.00 C ATOM 0 H ALA A 15 4.204 4.960 5.413 1.00 0.00 H new ATOM 0 HA ALA A 15 5.455 2.428 4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.146 3.916 3.714 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.509 4.376 3.188 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.337 5.321 4.447 1.00 0.00 H new ATOM 210 N ASP A 16 5.958 3.574 7.492 1.00 0.00 N ATOM 211 CA ASP A 16 6.716 3.474 8.727 1.00 0.00 C ATOM 212 C ASP A 16 6.006 2.510 9.680 1.00 0.00 C ATOM 213 O ASP A 16 6.511 2.217 10.762 1.00 0.00 O ATOM 214 CB ASP A 16 6.819 4.834 9.421 1.00 0.00 C ATOM 215 CG ASP A 16 7.593 4.829 10.742 1.00 0.00 C ATOM 216 OD1 ASP A 16 8.839 4.877 10.669 1.00 0.00 O ATOM 217 OD2 ASP A 16 6.919 4.777 11.794 1.00 0.00 O ATOM 0 H ASP A 16 4.998 3.898 7.606 1.00 0.00 H new ATOM 0 HA ASP A 16 7.716 3.117 8.481 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.297 5.538 8.740 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.812 5.207 9.609 1.00 0.00 H new ATOM 222 N GLY A 17 4.845 2.043 9.242 1.00 0.00 N ATOM 223 CA GLY A 17 4.062 1.118 10.042 1.00 0.00 C ATOM 224 C GLY A 17 3.025 1.863 10.884 1.00 0.00 C ATOM 225 O GLY A 17 2.105 1.253 11.427 1.00 0.00 O ATOM 0 H GLY A 17 4.429 2.288 8.344 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.560 0.403 9.390 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.722 0.547 10.694 1.00 0.00 H new ATOM 229 N ARG A 18 3.209 3.173 10.967 1.00 0.00 N ATOM 230 CA ARG A 18 2.302 4.009 11.734 1.00 0.00 C ATOM 231 C ARG A 18 0.855 3.755 11.305 1.00 0.00 C ATOM 232 O ARG A 18 0.467 4.092 10.187 1.00 0.00 O ATOM 233 CB ARG A 18 2.629 5.492 11.547 1.00 0.00 C ATOM 234 CG ARG A 18 4.072 5.791 11.959 1.00 0.00 C ATOM 235 CD ARG A 18 4.362 7.291 11.888 1.00 0.00 C ATOM 236 NE ARG A 18 5.055 7.732 13.120 1.00 0.00 N ATOM 237 CZ ARG A 18 5.610 8.941 13.278 1.00 0.00 C ATOM 238 NH1 ARG A 18 5.558 9.837 12.284 1.00 0.00 N ATOM 239 NH2 ARG A 18 6.218 9.253 14.431 1.00 0.00 N ATOM 0 H ARG A 18 3.973 3.675 10.515 1.00 0.00 H new ATOM 0 HA ARG A 18 2.423 3.752 12.786 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.479 5.773 10.504 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.944 6.097 12.142 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.247 5.431 12.973 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.759 5.253 11.306 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.979 7.510 11.016 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.431 7.844 11.767 1.00 0.00 H new ATOM 0 HE ARG A 18 5.113 7.074 13.897 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.096 9.599 11.406 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.981 10.757 12.404 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.258 8.570 15.188 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.641 10.173 14.552 1.00 0.00 H new ATOM 253 N CYS A 19 0.097 3.163 12.215 1.00 0.00 N ATOM 254 CA CYS A 19 -1.298 2.858 11.945 1.00 0.00 C ATOM 255 C CYS A 19 -2.055 4.178 11.782 1.00 0.00 C ATOM 256 O CYS A 19 -2.565 4.729 12.757 1.00 0.00 O ATOM 257 CB CYS A 19 -1.909 1.981 13.040 1.00 0.00 C ATOM 258 SG CYS A 19 -1.187 0.305 13.172 1.00 0.00 S ATOM 0 H CYS A 19 0.422 2.886 13.141 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.374 2.280 11.024 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.794 2.488 13.998 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.979 1.887 12.856 1.00 0.00 H new ATOM 263 N LYS A 20 -2.103 4.647 10.545 1.00 0.00 N ATOM 264 CA LYS A 20 -2.788 5.892 10.242 1.00 0.00 C ATOM 265 C LYS A 20 -4.255 5.596 9.920 1.00 0.00 C ATOM 266 O LYS A 20 -4.632 4.441 9.731 1.00 0.00 O ATOM 267 CB LYS A 20 -2.056 6.651 9.133 1.00 0.00 C ATOM 268 CG LYS A 20 -1.181 7.763 9.715 1.00 0.00 C ATOM 269 CD LYS A 20 -1.131 8.969 8.776 1.00 0.00 C ATOM 270 CE LYS A 20 0.151 9.777 8.989 1.00 0.00 C ATOM 271 NZ LYS A 20 0.008 11.136 8.420 1.00 0.00 N ATOM 0 H LYS A 20 -1.678 4.187 9.740 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.778 6.553 11.109 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.438 5.959 8.561 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.781 7.079 8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.573 8.069 10.685 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.172 7.386 9.883 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.184 8.631 7.741 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.999 9.605 8.949 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.373 9.844 10.054 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.992 9.266 8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.887 11.671 8.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.182 11.067 7.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.781 11.626 8.887 1.00 0.00 H new ATOM 285 N PRO A 21 -5.063 6.689 9.866 1.00 0.00 N ATOM 286 CA PRO A 21 -6.479 6.559 9.569 1.00 0.00 C ATOM 287 C PRO A 21 -6.704 6.275 8.082 1.00 0.00 C ATOM 288 O PRO A 21 -5.970 6.779 7.233 1.00 0.00 O ATOM 289 CB PRO A 21 -7.099 7.870 10.024 1.00 0.00 C ATOM 290 CG PRO A 21 -5.950 8.860 10.128 1.00 0.00 C ATOM 291 CD PRO A 21 -4.650 8.073 10.084 1.00 0.00 C ATOM 0 HA PRO A 21 -6.941 5.716 10.083 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.849 8.215 9.312 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -7.601 7.752 10.984 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.989 9.578 9.309 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.020 9.430 11.055 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -4.001 8.424 9.281 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.092 8.178 11.014 1.00 0.00 H new ATOM 299 N THR A 22 -7.722 5.471 7.814 1.00 0.00 N ATOM 300 CA THR A 22 -8.053 5.114 6.445 1.00 0.00 C ATOM 301 C THR A 22 -9.304 5.865 5.986 1.00 0.00 C ATOM 302 O THR A 22 -9.835 5.596 4.910 1.00 0.00 O ATOM 303 CB THR A 22 -8.197 3.593 6.373 1.00 0.00 C ATOM 304 OG1 THR A 22 -7.038 3.103 7.044 1.00 0.00 O ATOM 305 CG2 THR A 22 -8.057 3.057 4.947 1.00 0.00 C ATOM 0 H THR A 22 -8.329 5.057 8.522 1.00 0.00 H new ATOM 0 HA THR A 22 -7.262 5.412 5.757 1.00 0.00 H new ATOM 0 HB THR A 22 -9.167 3.301 6.776 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.162 2.155 7.261 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.167 1.973 4.953 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.829 3.497 4.316 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.074 3.319 4.555 1.00 0.00 H new ATOM 313 N PHE A 23 -9.741 6.792 6.826 1.00 0.00 N ATOM 314 CA PHE A 23 -10.921 7.583 6.520 1.00 0.00 C ATOM 315 C PHE A 23 -10.532 8.987 6.049 1.00 0.00 C ATOM 316 O PHE A 23 -10.642 9.300 4.864 1.00 0.00 O ATOM 317 CB PHE A 23 -11.729 7.698 7.813 1.00 0.00 C ATOM 318 CG PHE A 23 -10.926 8.223 9.006 1.00 0.00 C ATOM 319 CD1 PHE A 23 -10.454 9.497 9.000 1.00 0.00 C ATOM 320 CD2 PHE A 23 -10.684 7.412 10.071 1.00 0.00 C ATOM 321 CE1 PHE A 23 -9.709 9.983 10.107 1.00 0.00 C ATOM 322 CE2 PHE A 23 -9.938 7.898 11.178 1.00 0.00 C ATOM 323 CZ PHE A 23 -9.467 9.174 11.172 1.00 0.00 C ATOM 0 H PHE A 23 -9.299 7.013 7.718 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.493 7.107 5.724 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -12.578 8.359 7.641 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.134 6.718 8.064 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -10.645 10.140 8.154 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -11.059 6.399 10.075 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -9.335 10.996 10.103 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -9.745 7.255 12.024 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.901 9.544 12.014 1.00 0.00 H new TER 333 PHE A 23