USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 hydrogens (19 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 NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD NoAdj-H: A 32 CGU HN2 : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot 167:sc= 1.27 USER MOD Set 1.2: A 7 SER OG : rot 180:sc= 0.0166 USER MOD Single : A 1 ALA N :NH3+ -104:sc= 0.0716 (180deg=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl -149:sc= -0.546 (180deg=-2.91!) USER MOD Single : A 23 ASN : amide:sc= 0.0304 K(o=0.03,f=-1) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -159:sc= -2.48 (180deg=-3.53!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.402 10.157 2.900 1.00 0.00 N ATOM 2 CA ALA A 1 8.316 8.780 2.336 1.00 0.00 C ATOM 3 C ALA A 1 9.711 8.271 1.950 1.00 0.00 C ATOM 4 O ALA A 1 10.636 9.045 1.788 1.00 0.00 O ATOM 5 CB ALA A 1 7.419 8.781 1.089 1.00 0.00 C ATOM 0 H1 ALA A 1 8.295 10.116 3.934 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.326 10.572 2.663 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.645 10.745 2.497 1.00 0.00 H new ATOM 0 HA ALA A 1 7.892 8.123 3.095 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.361 7.772 0.682 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.420 9.121 1.360 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.839 9.451 0.339 1.00 0.00 H new ATOM 13 N CYS A 2 9.804 6.970 1.818 1.00 0.00 N ATOM 14 CA CYS A 2 11.083 6.301 1.447 1.00 0.00 C ATOM 15 C CYS A 2 10.870 5.379 0.234 1.00 0.00 C ATOM 16 O CYS A 2 9.759 5.213 -0.234 1.00 0.00 O ATOM 17 CB CYS A 2 11.564 5.484 2.645 1.00 0.00 C ATOM 18 SG CYS A 2 10.444 4.258 3.368 1.00 0.00 S ATOM 0 H CYS A 2 9.022 6.330 1.957 1.00 0.00 H new ATOM 0 HA CYS A 2 11.828 7.050 1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.474 4.964 2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.840 6.184 3.433 1.00 0.00 H new ATOM 23 N SER A 3 11.955 4.809 -0.232 1.00 0.00 N ATOM 24 CA SER A 3 11.910 3.882 -1.409 1.00 0.00 C ATOM 25 C SER A 3 12.038 2.440 -0.909 1.00 0.00 C ATOM 26 O SER A 3 12.684 2.202 0.089 1.00 0.00 O ATOM 27 CB SER A 3 13.071 4.203 -2.362 1.00 0.00 C ATOM 28 OG SER A 3 12.485 5.048 -3.339 1.00 0.00 O ATOM 0 H SER A 3 12.886 4.949 0.160 1.00 0.00 H new ATOM 0 HA SER A 3 10.967 4.006 -1.942 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.889 4.701 -1.842 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.482 3.298 -2.810 1.00 0.00 H new ATOM 0 HG SER A 3 13.191 5.467 -3.875 1.00 0.00 H new ATOM 34 N GLY A 4 11.427 1.531 -1.619 1.00 0.00 N ATOM 35 CA GLY A 4 11.479 0.087 -1.230 1.00 0.00 C ATOM 36 C GLY A 4 12.522 -0.618 -2.096 1.00 0.00 C ATOM 37 O GLY A 4 13.096 -0.004 -2.977 1.00 0.00 O ATOM 0 H GLY A 4 10.887 1.727 -2.462 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.736 -0.011 -0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.501 -0.376 -1.365 1.00 0.00 H new ATOM 41 N ARG A 5 12.743 -1.884 -1.829 1.00 0.00 N ATOM 42 CA ARG A 5 13.747 -2.646 -2.634 1.00 0.00 C ATOM 43 C ARG A 5 13.128 -2.903 -4.021 1.00 0.00 C ATOM 44 O ARG A 5 12.575 -3.952 -4.298 1.00 0.00 O ATOM 45 CB ARG A 5 14.071 -3.980 -1.916 1.00 0.00 C ATOM 46 CG ARG A 5 15.261 -4.668 -2.646 1.00 0.00 C ATOM 47 CD ARG A 5 16.184 -5.378 -1.635 1.00 0.00 C ATOM 48 NE ARG A 5 15.375 -6.342 -0.830 1.00 0.00 N ATOM 49 CZ ARG A 5 14.862 -7.404 -1.394 1.00 0.00 C ATOM 50 NH1 ARG A 5 15.645 -8.404 -1.690 1.00 0.00 N ATOM 51 NH2 ARG A 5 13.582 -7.427 -1.639 1.00 0.00 N ATOM 0 H ARG A 5 12.276 -2.417 -1.095 1.00 0.00 H new ATOM 0 HA ARG A 5 14.677 -2.088 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.325 -3.795 -0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.198 -4.632 -1.920 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.882 -5.390 -3.369 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.829 -3.925 -3.205 1.00 0.00 H new ATOM 0 HD2 ARG A 5 16.983 -5.903 -2.159 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.659 -4.647 -0.981 1.00 0.00 H new ATOM 0 HE ARG A 5 15.222 -6.171 0.164 1.00 0.00 H new ATOM 0 HH11 ARG A 5 16.642 -8.350 -1.481 1.00 0.00 H new ATOM 0 HH12 ARG A 5 15.260 -9.240 -2.130 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.001 -6.626 -1.391 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.161 -8.246 -2.078 1.00 0.00 H new ATOM 65 N GLY A 6 13.257 -1.900 -4.849 1.00 0.00 N ATOM 66 CA GLY A 6 12.721 -1.948 -6.240 1.00 0.00 C ATOM 67 C GLY A 6 12.635 -0.531 -6.821 1.00 0.00 C ATOM 68 O GLY A 6 12.257 -0.368 -7.965 1.00 0.00 O ATOM 0 H GLY A 6 13.725 -1.026 -4.611 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.365 -2.567 -6.865 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.734 -2.411 -6.242 1.00 0.00 H new ATOM 72 N SER A 7 12.980 0.452 -6.020 1.00 0.00 N ATOM 73 CA SER A 7 12.944 1.879 -6.475 1.00 0.00 C ATOM 74 C SER A 7 14.173 2.626 -5.938 1.00 0.00 C ATOM 75 O SER A 7 14.552 2.446 -4.798 1.00 0.00 O ATOM 76 CB SER A 7 11.654 2.549 -5.953 1.00 0.00 C ATOM 77 OG SER A 7 11.696 2.405 -4.540 1.00 0.00 O ATOM 0 H SER A 7 13.289 0.322 -5.057 1.00 0.00 H new ATOM 0 HA SER A 7 12.956 1.914 -7.564 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.614 3.600 -6.239 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.767 2.071 -6.370 1.00 0.00 H new ATOM 0 HG SER A 7 10.898 2.815 -4.146 1.00 0.00 H new ATOM 83 N ARG A 8 14.754 3.438 -6.783 1.00 0.00 N ATOM 84 CA ARG A 8 15.961 4.242 -6.427 1.00 0.00 C ATOM 85 C ARG A 8 15.610 5.376 -5.455 1.00 0.00 C ATOM 86 O ARG A 8 14.483 5.490 -5.015 1.00 0.00 O ATOM 87 CB ARG A 8 16.550 4.813 -7.733 1.00 0.00 C ATOM 88 CG ARG A 8 15.545 5.792 -8.416 1.00 0.00 C ATOM 89 CD ARG A 8 14.876 5.157 -9.653 1.00 0.00 C ATOM 90 NE ARG A 8 13.653 4.436 -9.193 1.00 0.00 N ATOM 91 CZ ARG A 8 13.094 3.520 -9.935 1.00 0.00 C ATOM 92 NH1 ARG A 8 13.833 2.592 -10.481 1.00 0.00 N ATOM 93 NH2 ARG A 8 11.803 3.563 -10.108 1.00 0.00 N ATOM 0 H ARG A 8 14.429 3.581 -7.739 1.00 0.00 H new ATOM 0 HA ARG A 8 16.690 3.607 -5.924 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.483 5.334 -7.518 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.790 3.998 -8.415 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.778 6.085 -7.699 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.068 6.701 -8.712 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.615 5.924 -10.382 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.562 4.469 -10.147 1.00 0.00 H new ATOM 0 HE ARG A 8 13.248 4.663 -8.285 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.841 2.586 -10.326 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.402 1.873 -11.062 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.254 4.301 -9.668 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.342 2.858 -10.684 1.00 0.00 H new ATOM 107 N CYS A 9 16.602 6.177 -5.160 1.00 0.00 N ATOM 108 CA CYS A 9 16.423 7.324 -4.234 1.00 0.00 C ATOM 109 C CYS A 9 16.551 8.665 -4.996 1.00 0.00 C ATOM 110 O CYS A 9 17.273 8.735 -5.973 1.00 0.00 O ATOM 111 CB CYS A 9 17.487 7.246 -3.138 1.00 0.00 C ATOM 112 SG CYS A 9 19.186 7.674 -3.590 1.00 0.00 S ATOM 0 H CYS A 9 17.546 6.078 -5.533 1.00 0.00 H new ATOM 0 HA CYS A 9 15.428 7.276 -3.792 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.180 7.903 -2.324 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.490 6.230 -2.744 1.00 0.00 H new HETATM 117 N HYP A 10 15.859 9.688 -4.541 1.00 0.00 N HETATM 118 CA HYP A 10 14.798 9.586 -3.503 1.00 0.00 C HETATM 119 C HYP A 10 13.488 8.996 -4.097 1.00 0.00 C HETATM 120 O HYP A 10 13.446 8.724 -5.283 1.00 0.00 O HETATM 121 CB HYP A 10 14.606 11.001 -2.973 1.00 0.00 C HETATM 122 CG HYP A 10 15.409 11.941 -3.928 1.00 0.00 C HETATM 123 CD HYP A 10 16.071 11.079 -5.015 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.484 12.433 -3.139 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.131 11.309 -5.118 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.613 11.244 -5.990 1.00 0.00 H new HETATM 0 HG HYP A 10 14.773 12.712 -4.362 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.038 13.035 -3.679 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.550 11.271 -2.960 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.970 11.085 -1.949 1.00 0.00 H new HETATM 0 HA HYP A 10 15.079 8.906 -2.698 1.00 0.00 H new HETATM 132 N HYP A 11 12.460 8.807 -3.287 1.00 0.00 N HETATM 133 CA HYP A 11 12.475 9.026 -1.808 1.00 0.00 C HETATM 134 C HYP A 11 13.572 8.155 -1.195 1.00 0.00 C HETATM 135 O HYP A 11 13.635 6.990 -1.528 1.00 0.00 O HETATM 136 CB HYP A 11 11.073 8.654 -1.313 1.00 0.00 C HETATM 137 CG HYP A 11 10.246 8.235 -2.559 1.00 0.00 C HETATM 138 CD HYP A 11 11.147 8.337 -3.805 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.271 9.257 -2.716 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.736 9.036 -4.534 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.241 7.373 -4.305 1.00 0.00 H new HETATM 0 HG HYP A 11 9.836 7.231 -2.448 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.709 9.056 -3.493 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.123 7.838 -0.592 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.606 9.499 -0.807 1.00 0.00 H new HETATM 0 HA HYP A 11 12.697 10.054 -1.523 1.00 0.00 H new ATOM 147 N GLN A 12 14.387 8.741 -0.347 1.00 0.00 N ATOM 148 CA GLN A 12 15.509 7.999 0.322 1.00 0.00 C ATOM 149 C GLN A 12 15.061 6.590 0.722 1.00 0.00 C ATOM 150 O GLN A 12 14.063 6.453 1.398 1.00 0.00 O ATOM 151 CB GLN A 12 15.951 8.794 1.568 1.00 0.00 C ATOM 152 CG GLN A 12 17.434 8.502 1.868 1.00 0.00 C ATOM 153 CD GLN A 12 17.852 9.283 3.119 1.00 0.00 C ATOM 154 OE1 GLN A 12 18.084 8.723 4.172 1.00 0.00 O ATOM 155 NE2 GLN A 12 17.960 10.582 3.044 1.00 0.00 N ATOM 0 H GLN A 12 14.320 9.724 -0.084 1.00 0.00 H new ATOM 0 HA GLN A 12 16.345 7.900 -0.370 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.807 9.861 1.401 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.335 8.519 2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.584 7.434 2.023 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.054 8.790 1.019 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.767 11.060 2.164 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.237 11.119 3.866 1.00 0.00 H new ATOM 164 N CYS A 13 15.800 5.593 0.298 1.00 0.00 N ATOM 165 CA CYS A 13 15.422 4.186 0.641 1.00 0.00 C ATOM 166 C CYS A 13 15.125 4.009 2.133 1.00 0.00 C ATOM 167 O CYS A 13 15.786 4.568 2.988 1.00 0.00 O ATOM 168 CB CYS A 13 16.553 3.236 0.229 1.00 0.00 C ATOM 169 SG CYS A 13 17.588 3.701 -1.182 1.00 0.00 S ATOM 0 H CYS A 13 16.643 5.692 -0.267 1.00 0.00 H new ATOM 0 HA CYS A 13 14.509 3.951 0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.206 3.102 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.109 2.265 0.011 1.00 0.00 H new ATOM 174 N CYS A 14 14.115 3.217 2.365 1.00 0.00 N ATOM 175 CA CYS A 14 13.634 2.897 3.736 1.00 0.00 C ATOM 176 C CYS A 14 14.715 2.242 4.601 1.00 0.00 C ATOM 177 O CYS A 14 15.778 1.896 4.121 1.00 0.00 O ATOM 178 CB CYS A 14 12.418 1.969 3.592 1.00 0.00 C ATOM 179 SG CYS A 14 11.071 2.534 2.521 1.00 0.00 S ATOM 0 H CYS A 14 13.582 2.760 1.625 1.00 0.00 H new ATOM 0 HA CYS A 14 13.365 3.822 4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.769 1.008 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.008 1.792 4.586 1.00 0.00 H new ATOM 184 N MET A 15 14.390 2.101 5.860 1.00 0.00 N ATOM 185 CA MET A 15 15.328 1.482 6.838 1.00 0.00 C ATOM 186 C MET A 15 15.746 0.085 6.364 1.00 0.00 C ATOM 187 O MET A 15 14.911 -0.748 6.063 1.00 0.00 O ATOM 188 CB MET A 15 14.617 1.410 8.205 1.00 0.00 C ATOM 189 CG MET A 15 15.607 1.020 9.321 1.00 0.00 C ATOM 190 SD MET A 15 16.847 2.245 9.819 1.00 0.00 S ATOM 191 CE MET A 15 18.248 1.678 8.819 1.00 0.00 C ATOM 0 H MET A 15 13.497 2.395 6.257 1.00 0.00 H new ATOM 0 HA MET A 15 16.234 2.082 6.926 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.165 2.375 8.435 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.808 0.681 8.160 1.00 0.00 H new ATOM 0 HG2 MET A 15 15.027 0.753 10.204 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.134 0.121 9.002 1.00 0.00 H new ATOM 0 HE1 MET A 15 19.180 1.897 9.340 1.00 0.00 H new ATOM 0 HE2 MET A 15 18.168 0.603 8.656 1.00 0.00 H new ATOM 0 HE3 MET A 15 18.241 2.192 7.858 1.00 0.00 H new ATOM 201 N GLY A 16 17.038 -0.110 6.316 1.00 0.00 N ATOM 202 CA GLY A 16 17.619 -1.404 5.879 1.00 0.00 C ATOM 203 C GLY A 16 18.165 -1.303 4.453 1.00 0.00 C ATOM 204 O GLY A 16 19.075 -2.029 4.108 1.00 0.00 O ATOM 0 H GLY A 16 17.729 0.596 6.569 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.419 -1.696 6.559 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.859 -2.184 5.927 1.00 0.00 H new ATOM 208 N LEU A 17 17.608 -0.414 3.664 1.00 0.00 N ATOM 209 CA LEU A 17 18.074 -0.246 2.257 1.00 0.00 C ATOM 210 C LEU A 17 19.117 0.868 2.094 1.00 0.00 C ATOM 211 O LEU A 17 19.349 1.677 2.972 1.00 0.00 O ATOM 212 CB LEU A 17 16.881 0.093 1.324 1.00 0.00 C ATOM 213 CG LEU A 17 16.103 -1.187 0.912 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.676 -1.144 1.469 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.009 -1.291 -0.620 1.00 0.00 C ATOM 0 H LEU A 17 16.846 0.205 3.940 1.00 0.00 H new ATOM 0 HA LEU A 17 18.533 -1.197 1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.206 0.784 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.248 0.601 0.432 1.00 0.00 H new ATOM 0 HG LEU A 17 16.641 -2.046 1.314 1.00 0.00 H new ATOM 0 HD11 LEU A 17 14.142 -2.047 1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.712 -1.084 2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.158 -0.270 1.074 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.461 -2.194 -0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.487 -0.418 -1.013 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.012 -1.335 -1.044 1.00 0.00 H new ATOM 227 N ARG A 18 19.698 0.824 0.927 1.00 0.00 N ATOM 228 CA ARG A 18 20.747 1.773 0.468 1.00 0.00 C ATOM 229 C ARG A 18 20.474 2.026 -1.013 1.00 0.00 C ATOM 230 O ARG A 18 19.984 1.160 -1.710 1.00 0.00 O ATOM 231 CB ARG A 18 22.137 1.156 0.621 1.00 0.00 C ATOM 232 CG ARG A 18 22.087 -0.362 0.369 1.00 0.00 C ATOM 233 CD ARG A 18 23.497 -0.911 0.097 1.00 0.00 C ATOM 234 NE ARG A 18 23.359 -2.364 -0.219 1.00 0.00 N ATOM 235 CZ ARG A 18 24.415 -3.117 -0.376 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.244 -3.275 0.620 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.604 -3.695 -1.530 1.00 0.00 N ATOM 0 H ARG A 18 19.468 0.117 0.229 1.00 0.00 H new ATOM 0 HA ARG A 18 20.721 2.691 1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.828 1.624 -0.080 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.519 1.351 1.623 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.655 -0.866 1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.438 -0.574 -0.481 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.961 -0.380 -0.734 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.139 -0.767 0.966 1.00 0.00 H new ATOM 0 HE ARG A 18 22.429 -2.773 -0.313 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.065 -2.812 1.511 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.071 -3.861 0.507 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.934 -3.555 -2.287 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.421 -4.287 -1.676 1.00 0.00 H new ATOM 251 N CYS A 19 20.814 3.211 -1.432 1.00 0.00 N ATOM 252 CA CYS A 19 20.607 3.620 -2.857 1.00 0.00 C ATOM 253 C CYS A 19 21.597 2.955 -3.835 1.00 0.00 C ATOM 254 O CYS A 19 22.721 3.403 -3.970 1.00 0.00 O ATOM 255 CB CYS A 19 20.737 5.155 -2.937 1.00 0.00 C ATOM 256 SG CYS A 19 19.989 5.987 -4.360 1.00 0.00 S ATOM 0 H CYS A 19 21.234 3.929 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 19 19.615 3.286 -3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.298 5.577 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.798 5.403 -2.922 1.00 0.00 H new ATOM 261 N GLY A 20 21.159 1.903 -4.488 1.00 0.00 N ATOM 262 CA GLY A 20 22.037 1.191 -5.466 1.00 0.00 C ATOM 263 C GLY A 20 22.111 2.020 -6.747 1.00 0.00 C ATOM 264 O GLY A 20 21.316 1.829 -7.648 1.00 0.00 O ATOM 0 H GLY A 20 20.225 1.507 -4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.034 1.051 -5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.639 0.199 -5.680 1.00 0.00 H new ATOM 268 N ARG A 21 23.068 2.914 -6.766 1.00 0.00 N ATOM 269 CA ARG A 21 23.289 3.815 -7.935 1.00 0.00 C ATOM 270 C ARG A 21 23.656 3.041 -9.212 1.00 0.00 C ATOM 271 O ARG A 21 23.632 3.596 -10.293 1.00 0.00 O ATOM 272 CB ARG A 21 24.417 4.813 -7.572 1.00 0.00 C ATOM 273 CG ARG A 21 23.994 6.244 -7.962 1.00 0.00 C ATOM 274 CD ARG A 21 25.070 7.234 -7.487 1.00 0.00 C ATOM 275 NE ARG A 21 24.592 8.617 -7.788 1.00 0.00 N ATOM 276 CZ ARG A 21 25.330 9.419 -8.507 1.00 0.00 C ATOM 277 NH1 ARG A 21 25.309 9.295 -9.806 1.00 0.00 N ATOM 278 NH2 ARG A 21 26.062 10.313 -7.904 1.00 0.00 N ATOM 0 H ARG A 21 23.722 3.059 -5.997 1.00 0.00 H new ATOM 0 HA ARG A 21 22.358 4.341 -8.148 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.628 4.765 -6.504 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.336 4.541 -8.091 1.00 0.00 H new ATOM 0 HG2 ARG A 21 23.866 6.317 -9.042 1.00 0.00 H new ATOM 0 HG3 ARG A 21 23.033 6.488 -7.510 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.250 7.117 -6.418 1.00 0.00 H new ATOM 0 HD3 ARG A 21 26.016 7.040 -7.992 1.00 0.00 H new ATOM 0 HE ARG A 21 23.690 8.934 -7.432 1.00 0.00 H new ATOM 0 HH11 ARG A 21 24.724 8.582 -10.241 1.00 0.00 H new ATOM 0 HH12 ARG A 21 25.878 9.911 -10.386 1.00 0.00 H new ATOM 0 HH21 ARG A 21 26.052 10.378 -6.886 1.00 0.00 H new ATOM 0 HH22 ARG A 21 26.645 10.948 -8.450 1.00 0.00 H new ATOM 292 N GLY A 22 23.989 1.783 -9.045 1.00 0.00 N ATOM 293 CA GLY A 22 24.362 0.928 -10.213 1.00 0.00 C ATOM 294 C GLY A 22 23.129 0.742 -11.102 1.00 0.00 C ATOM 295 O GLY A 22 22.014 0.813 -10.622 1.00 0.00 O ATOM 0 H GLY A 22 24.018 1.310 -8.142 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.169 1.394 -10.779 1.00 0.00 H new ATOM 0 HA3 GLY A 22 24.730 -0.039 -9.871 1.00 0.00 H new ATOM 299 N ASN A 23 23.363 0.507 -12.368 1.00 0.00 N ATOM 300 CA ASN A 23 22.236 0.313 -13.328 1.00 0.00 C ATOM 301 C ASN A 23 21.666 -1.123 -13.229 1.00 0.00 C ATOM 302 O ASN A 23 22.437 -2.059 -13.143 1.00 0.00 O ATOM 303 CB ASN A 23 22.762 0.585 -14.750 1.00 0.00 C ATOM 304 CG ASN A 23 23.997 -0.279 -15.043 1.00 0.00 C ATOM 305 OD1 ASN A 23 25.116 0.093 -14.748 1.00 0.00 O ATOM 306 ND2 ASN A 23 23.835 -1.438 -15.621 1.00 0.00 N ATOM 0 H ASN A 23 24.294 0.441 -12.780 1.00 0.00 H new ATOM 0 HA ASN A 23 21.427 1.003 -13.088 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.981 0.372 -15.480 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.016 1.640 -14.854 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.644 -2.025 -15.822 1.00 0.00 H new ATOM 0 HD22 ASN A 23 22.899 -1.757 -15.871 1.00 0.00 H new ATOM 313 N PRO A 24 20.356 -1.275 -13.237 1.00 0.00 N ATOM 314 CA PRO A 24 19.357 -0.168 -13.224 1.00 0.00 C ATOM 315 C PRO A 24 19.344 0.521 -11.850 1.00 0.00 C ATOM 316 O PRO A 24 19.368 -0.148 -10.834 1.00 0.00 O ATOM 317 CB PRO A 24 18.015 -0.812 -13.556 1.00 0.00 C ATOM 318 CG PRO A 24 18.208 -2.348 -13.401 1.00 0.00 C ATOM 319 CD PRO A 24 19.722 -2.620 -13.262 1.00 0.00 C ATOM 0 HA PRO A 24 19.594 0.610 -13.949 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.235 -0.450 -12.886 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.705 -0.561 -14.570 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.672 -2.714 -12.526 1.00 0.00 H new ATOM 0 HG3 PRO A 24 17.803 -2.873 -14.266 1.00 0.00 H new ATOM 0 HD2 PRO A 24 19.941 -3.176 -12.350 1.00 0.00 H new ATOM 0 HD3 PRO A 24 20.094 -3.216 -14.096 1.00 0.00 H new ATOM 327 N GLN A 25 19.307 1.832 -11.862 1.00 0.00 N ATOM 328 CA GLN A 25 19.289 2.616 -10.586 1.00 0.00 C ATOM 329 C GLN A 25 18.078 2.193 -9.742 1.00 0.00 C ATOM 330 O GLN A 25 16.944 2.409 -10.119 1.00 0.00 O ATOM 331 CB GLN A 25 19.223 4.115 -10.940 1.00 0.00 C ATOM 332 CG GLN A 25 20.595 4.535 -11.504 1.00 0.00 C ATOM 333 CD GLN A 25 20.579 6.021 -11.877 1.00 0.00 C ATOM 334 OE1 GLN A 25 21.104 6.858 -11.168 1.00 0.00 O ATOM 335 NE2 GLN A 25 19.989 6.389 -12.981 1.00 0.00 N ATOM 0 H GLN A 25 19.288 2.398 -12.710 1.00 0.00 H new ATOM 0 HA GLN A 25 20.189 2.426 -10.002 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.438 4.299 -11.673 1.00 0.00 H new ATOM 0 HB3 GLN A 25 18.978 4.704 -10.056 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.374 4.346 -10.765 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.835 3.935 -12.381 1.00 0.00 H new ATOM 0 HE21 GLN A 25 19.547 5.692 -13.580 1.00 0.00 H new ATOM 0 HE22 GLN A 25 19.970 7.374 -13.245 1.00 0.00 H new ATOM 344 N LYS A 26 18.384 1.582 -8.624 1.00 0.00 N ATOM 345 CA LYS A 26 17.328 1.096 -7.676 1.00 0.00 C ATOM 346 C LYS A 26 17.917 0.858 -6.278 1.00 0.00 C ATOM 347 O LYS A 26 19.095 0.576 -6.158 1.00 0.00 O ATOM 348 CB LYS A 26 16.730 -0.224 -8.227 1.00 0.00 C ATOM 349 CG LYS A 26 15.332 0.055 -8.808 1.00 0.00 C ATOM 350 CD LYS A 26 14.874 -1.118 -9.709 1.00 0.00 C ATOM 351 CE LYS A 26 13.925 -0.599 -10.809 1.00 0.00 C ATOM 352 NZ LYS A 26 14.670 0.257 -11.778 1.00 0.00 N ATOM 0 H LYS A 26 19.340 1.395 -8.321 1.00 0.00 H new ATOM 0 HA LYS A 26 16.549 1.854 -7.591 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.381 -0.638 -8.997 1.00 0.00 H new ATOM 0 HB3 LYS A 26 16.665 -0.967 -7.432 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.617 0.199 -7.998 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.350 0.979 -9.386 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.741 -1.599 -10.162 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.368 -1.873 -9.108 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.470 -1.440 -11.332 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.114 -0.027 -10.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.001 0.873 -12.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.360 0.843 -11.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.169 -0.347 -12.462 1.00 0.00 H new ATOM 366 N CYS A 27 17.101 0.971 -5.254 1.00 0.00 N ATOM 367 CA CYS A 27 17.614 0.742 -3.879 1.00 0.00 C ATOM 368 C CYS A 27 17.655 -0.768 -3.639 1.00 0.00 C ATOM 369 O CYS A 27 16.846 -1.509 -4.169 1.00 0.00 O ATOM 370 CB CYS A 27 16.696 1.362 -2.817 1.00 0.00 C ATOM 371 SG CYS A 27 16.464 3.155 -2.769 1.00 0.00 S ATOM 0 H CYS A 27 16.111 1.210 -5.318 1.00 0.00 H new ATOM 0 HA CYS A 27 18.598 1.203 -3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.711 0.909 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.074 1.056 -1.841 1.00 0.00 H new ATOM 376 N ILE A 28 18.604 -1.168 -2.841 1.00 0.00 N ATOM 377 CA ILE A 28 18.793 -2.600 -2.494 1.00 0.00 C ATOM 378 C ILE A 28 18.989 -2.622 -0.981 1.00 0.00 C ATOM 379 O ILE A 28 18.881 -1.595 -0.346 1.00 0.00 O ATOM 380 CB ILE A 28 20.035 -3.144 -3.211 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.304 -2.392 -2.723 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.861 -3.077 -4.752 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.565 -1.066 -3.429 1.00 0.00 C ATOM 0 H ILE A 28 19.277 -0.539 -2.402 1.00 0.00 H new ATOM 0 HA ILE A 28 17.949 -3.219 -2.797 1.00 0.00 H new ATOM 0 HB ILE A 28 20.160 -4.197 -2.959 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.212 -2.207 -1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.170 -3.039 -2.861 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.755 -3.469 -5.237 1.00 0.00 H new ATOM 0 HG22 ILE A 28 18.998 -3.674 -5.047 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.707 -2.042 -5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.469 -0.611 -3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.693 -1.241 -4.497 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.720 -0.396 -3.270 1.00 0.00 H new ATOM 395 N GLY A 29 19.293 -3.766 -0.441 1.00 0.00 N ATOM 396 CA GLY A 29 19.493 -3.870 1.030 1.00 0.00 C ATOM 397 C GLY A 29 20.970 -3.816 1.431 1.00 0.00 C ATOM 398 O GLY A 29 21.811 -4.450 0.823 1.00 0.00 O ATOM 0 H GLY A 29 19.412 -4.638 -0.957 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.957 -3.059 1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.058 -4.804 1.387 1.00 0.00 H new ATOM 402 N ALA A 30 21.217 -3.047 2.461 1.00 0.00 N ATOM 403 CA ALA A 30 22.593 -2.855 3.014 1.00 0.00 C ATOM 404 C ALA A 30 22.925 -4.078 3.864 1.00 0.00 C ATOM 405 O ALA A 30 24.020 -4.604 3.814 1.00 0.00 O ATOM 406 CB ALA A 30 22.616 -1.586 3.876 1.00 0.00 C ATOM 0 H ALA A 30 20.495 -2.526 2.959 1.00 0.00 H new ATOM 0 HA ALA A 30 23.326 -2.745 2.215 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.617 -1.440 4.282 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.344 -0.726 3.264 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.904 -1.689 4.695 1.00 0.00 H new ATOM 412 N HIS A 31 21.934 -4.479 4.620 1.00 0.00 N ATOM 413 CA HIS A 31 22.064 -5.665 5.520 1.00 0.00 C ATOM 414 C HIS A 31 21.647 -6.903 4.700 1.00 0.00 C ATOM 415 O HIS A 31 20.917 -7.765 5.152 1.00 0.00 O ATOM 416 CB HIS A 31 21.142 -5.441 6.738 1.00 0.00 C ATOM 417 CG HIS A 31 21.641 -6.295 7.909 1.00 0.00 C ATOM 418 ND1 HIS A 31 22.629 -5.985 8.684 1.00 0.00 N ATOM 419 CD2 HIS A 31 21.197 -7.514 8.392 1.00 0.00 C ATOM 420 CE1 HIS A 31 22.795 -6.913 9.570 1.00 0.00 C ATOM 421 NE2 HIS A 31 21.927 -7.884 9.427 1.00 0.00 N ATOM 0 H HIS A 31 21.022 -4.024 4.651 1.00 0.00 H new ATOM 0 HA HIS A 31 23.080 -5.810 5.887 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.137 -4.387 7.017 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.116 -5.710 6.487 1.00 0.00 H new ATOM 0 HD2 HIS A 31 20.373 -8.080 7.982 1.00 0.00 H new ATOM 0 HE1 HIS A 31 23.557 -6.890 10.335 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.836 -8.732 9.987 1.00 0.00 H new HETATM 429 N CGU A 32 22.154 -6.921 3.495 1.00 0.00 N HETATM 430 CA CGU A 32 21.893 -8.012 2.518 1.00 0.00 C HETATM 431 C CGU A 32 23.175 -8.111 1.681 1.00 0.00 C HETATM 432 O CGU A 32 23.356 -7.399 0.710 1.00 0.00 O HETATM 433 CB CGU A 32 20.644 -7.607 1.671 1.00 0.00 C HETATM 434 CG CGU A 32 20.534 -8.393 0.318 1.00 0.00 C HETATM 435 CD1 CGU A 32 20.197 -9.858 0.674 1.00 0.00 C HETATM 436 CD2 CGU A 32 19.673 -7.536 -0.643 1.00 0.00 C HETATM 437 OE11 CGU A 32 19.022 -10.181 0.675 1.00 0.00 O HETATM 438 OE21 CGU A 32 20.195 -6.519 -1.072 1.00 0.00 O HETATM 0 HG CGU A 32 21.432 -8.528 -0.285 1.00 0.00 H new HETATM 0 HB3 CGU A 32 19.743 -7.780 2.259 1.00 0.00 H new HETATM 0 HB2 CGU A 32 20.687 -6.538 1.461 1.00 0.00 H new HETATM 0 HA CGU A 32 21.672 -8.980 2.967 1.00 0.00 H new HETATM 0 H CGU A 32 23.049 -6.432 3.487 1.00 0.00 H new ATOM 444 N ASP A 33 24.033 -9.002 2.107 1.00 0.00 N ATOM 445 CA ASP A 33 25.334 -9.229 1.406 1.00 0.00 C ATOM 446 C ASP A 33 25.241 -10.520 0.581 1.00 0.00 C ATOM 447 O ASP A 33 26.210 -11.234 0.403 1.00 0.00 O ATOM 448 CB ASP A 33 26.444 -9.315 2.483 1.00 0.00 C ATOM 449 CG ASP A 33 27.818 -9.061 1.836 1.00 0.00 C ATOM 450 OD1 ASP A 33 28.058 -7.908 1.512 1.00 0.00 O ATOM 451 OD2 ASP A 33 28.548 -10.029 1.701 1.00 0.00 O ATOM 0 H ASP A 33 23.885 -9.592 2.925 1.00 0.00 H new ATOM 0 HA ASP A 33 25.568 -8.414 0.721 1.00 0.00 H new ATOM 0 HB2 ASP A 33 26.260 -8.581 3.268 1.00 0.00 H new ATOM 0 HB3 ASP A 33 26.430 -10.297 2.955 1.00 0.00 H new ATOM 456 N VAL A 34 24.047 -10.762 0.103 1.00 0.00 N ATOM 457 CA VAL A 34 23.757 -11.976 -0.725 1.00 0.00 C ATOM 458 C VAL A 34 22.845 -11.606 -1.916 1.00 0.00 C ATOM 459 O VAL A 34 22.068 -10.675 -1.763 1.00 0.00 O ATOM 460 CB VAL A 34 23.049 -13.067 0.152 1.00 0.00 C ATOM 461 CG1 VAL A 34 23.398 -14.459 -0.415 1.00 0.00 C ATOM 462 CG2 VAL A 34 23.516 -13.005 1.630 1.00 0.00 C ATOM 463 OXT VAL A 34 22.978 -12.282 -2.923 1.00 0.00 O ATOM 0 H VAL A 34 23.241 -10.155 0.255 1.00 0.00 H new ATOM 0 HA VAL A 34 24.700 -12.370 -1.104 1.00 0.00 H new ATOM 0 HB VAL A 34 21.975 -12.884 0.123 1.00 0.00 H new ATOM 0 HG11 VAL A 34 22.912 -15.229 0.185 1.00 0.00 H new ATOM 0 HG12 VAL A 34 23.051 -14.530 -1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 34 24.478 -14.604 -0.385 1.00 0.00 H new ATOM 0 HG21 VAL A 34 23.004 -13.776 2.206 1.00 0.00 H new ATOM 0 HG22 VAL A 34 24.592 -13.171 1.679 1.00 0.00 H new ATOM 0 HG23 VAL A 34 23.281 -12.025 2.045 1.00 0.00 H new TER 473 VAL A 34