USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 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 NoAdj-H: A 32 CGU H : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD Set 1.1: A 3 SER OG : rot -162:sc= 1.26 USER MOD Set 1.2: A 7 SER OG : rot -150:sc= 0.404 USER MOD Single : A 1 ALA N :NH3+ 142:sc= 0.0342 (180deg=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot -45:sc= 0.466 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0133 X(o=-0.013,f=-0.0037) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.186 9.399 1.482 1.00 0.00 N ATOM 2 CA ALA A 1 7.528 8.047 2.009 1.00 0.00 C ATOM 3 C ALA A 1 8.770 7.527 1.272 1.00 0.00 C ATOM 4 O ALA A 1 8.889 7.713 0.078 1.00 0.00 O ATOM 5 CB ALA A 1 6.359 7.080 1.776 1.00 0.00 C ATOM 0 H1 ALA A 1 6.152 9.499 1.426 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.570 10.127 2.118 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.597 9.516 0.534 1.00 0.00 H new ATOM 0 HA ALA A 1 7.725 8.114 3.079 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.619 6.095 2.164 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.472 7.451 2.290 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.155 7.007 0.708 1.00 0.00 H new ATOM 13 N CYS A 2 9.640 6.894 2.024 1.00 0.00 N ATOM 14 CA CYS A 2 10.922 6.310 1.502 1.00 0.00 C ATOM 15 C CYS A 2 10.733 5.345 0.304 1.00 0.00 C ATOM 16 O CYS A 2 9.626 5.071 -0.119 1.00 0.00 O ATOM 17 CB CYS A 2 11.601 5.567 2.670 1.00 0.00 C ATOM 18 SG CYS A 2 10.581 4.427 3.638 1.00 0.00 S ATOM 0 H CYS A 2 9.507 6.752 3.025 1.00 0.00 H new ATOM 0 HA CYS A 2 11.534 7.128 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.444 5.006 2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.011 6.313 3.351 1.00 0.00 H new ATOM 23 N SER A 3 11.845 4.861 -0.195 1.00 0.00 N ATOM 24 CA SER A 3 11.850 3.912 -1.357 1.00 0.00 C ATOM 25 C SER A 3 11.924 2.473 -0.825 1.00 0.00 C ATOM 26 O SER A 3 12.340 2.258 0.294 1.00 0.00 O ATOM 27 CB SER A 3 13.078 4.255 -2.254 1.00 0.00 C ATOM 28 OG SER A 3 13.581 3.037 -2.785 1.00 0.00 O ATOM 0 H SER A 3 12.773 5.089 0.163 1.00 0.00 H new ATOM 0 HA SER A 3 10.942 4.004 -1.952 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.787 4.931 -3.058 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.846 4.764 -1.672 1.00 0.00 H new ATOM 0 HG SER A 3 14.495 3.175 -3.111 1.00 0.00 H new ATOM 34 N GLY A 4 11.531 1.542 -1.654 1.00 0.00 N ATOM 35 CA GLY A 4 11.543 0.097 -1.278 1.00 0.00 C ATOM 36 C GLY A 4 12.571 -0.609 -2.158 1.00 0.00 C ATOM 37 O GLY A 4 13.119 -0.008 -3.063 1.00 0.00 O ATOM 0 H GLY A 4 11.194 1.728 -2.599 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.797 -0.021 -0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.555 -0.342 -1.418 1.00 0.00 H new ATOM 41 N ARG A 5 12.803 -1.867 -1.875 1.00 0.00 N ATOM 42 CA ARG A 5 13.793 -2.644 -2.680 1.00 0.00 C ATOM 43 C ARG A 5 13.236 -2.902 -4.096 1.00 0.00 C ATOM 44 O ARG A 5 12.682 -3.946 -4.384 1.00 0.00 O ATOM 45 CB ARG A 5 14.081 -3.976 -1.943 1.00 0.00 C ATOM 46 CG ARG A 5 15.414 -4.586 -2.454 1.00 0.00 C ATOM 47 CD ARG A 5 15.311 -6.119 -2.491 1.00 0.00 C ATOM 48 NE ARG A 5 15.074 -6.610 -1.100 1.00 0.00 N ATOM 49 CZ ARG A 5 14.420 -7.723 -0.904 1.00 0.00 C ATOM 50 NH1 ARG A 5 13.116 -7.708 -0.929 1.00 0.00 N ATOM 51 NH2 ARG A 5 15.103 -8.812 -0.690 1.00 0.00 N ATOM 0 H ARG A 5 12.351 -2.387 -1.123 1.00 0.00 H new ATOM 0 HA ARG A 5 14.721 -2.083 -2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.139 -3.802 -0.869 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.263 -4.677 -2.108 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.640 -4.204 -3.450 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.235 -4.284 -1.803 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.497 -6.429 -3.146 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.227 -6.551 -2.895 1.00 0.00 H new ATOM 0 HE ARG A 5 15.423 -6.076 -0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.619 -6.834 -1.100 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.593 -8.571 -0.777 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.122 -8.781 -0.679 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.618 -9.696 -0.534 1.00 0.00 H new ATOM 65 N GLY A 6 13.413 -1.911 -4.932 1.00 0.00 N ATOM 66 CA GLY A 6 12.939 -1.974 -6.347 1.00 0.00 C ATOM 67 C GLY A 6 12.766 -0.564 -6.925 1.00 0.00 C ATOM 68 O GLY A 6 12.497 -0.422 -8.103 1.00 0.00 O ATOM 0 H GLY A 6 13.879 -1.038 -4.685 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.653 -2.534 -6.950 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.991 -2.511 -6.395 1.00 0.00 H new ATOM 72 N SER A 7 12.923 0.434 -6.088 1.00 0.00 N ATOM 73 CA SER A 7 12.782 1.859 -6.539 1.00 0.00 C ATOM 74 C SER A 7 14.056 2.599 -6.129 1.00 0.00 C ATOM 75 O SER A 7 14.644 2.273 -5.118 1.00 0.00 O ATOM 76 CB SER A 7 11.538 2.517 -5.864 1.00 0.00 C ATOM 77 OG SER A 7 11.331 1.842 -4.633 1.00 0.00 O ATOM 0 H SER A 7 13.146 0.322 -5.099 1.00 0.00 H new ATOM 0 HA SER A 7 12.642 1.906 -7.619 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.707 3.581 -5.697 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.660 2.430 -6.504 1.00 0.00 H new ATOM 0 HG SER A 7 10.377 1.853 -4.410 1.00 0.00 H new ATOM 83 N ARG A 8 14.453 3.566 -6.918 1.00 0.00 N ATOM 84 CA ARG A 8 15.690 4.350 -6.607 1.00 0.00 C ATOM 85 C ARG A 8 15.446 5.433 -5.547 1.00 0.00 C ATOM 86 O ARG A 8 14.404 5.469 -4.922 1.00 0.00 O ATOM 87 CB ARG A 8 16.197 4.991 -7.917 1.00 0.00 C ATOM 88 CG ARG A 8 15.103 5.877 -8.577 1.00 0.00 C ATOM 89 CD ARG A 8 14.609 5.247 -9.901 1.00 0.00 C ATOM 90 NE ARG A 8 15.792 4.961 -10.774 1.00 0.00 N ATOM 91 CZ ARG A 8 15.971 5.574 -11.915 1.00 0.00 C ATOM 92 NH1 ARG A 8 15.734 6.854 -12.011 1.00 0.00 N ATOM 93 NH2 ARG A 8 16.389 4.871 -12.930 1.00 0.00 N ATOM 0 H ARG A 8 13.970 3.849 -7.771 1.00 0.00 H new ATOM 0 HA ARG A 8 16.436 3.672 -6.192 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.080 5.595 -7.710 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.502 4.209 -8.612 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.264 5.998 -7.891 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.503 6.873 -8.770 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.059 4.328 -9.699 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.922 5.925 -10.408 1.00 0.00 H new ATOM 0 HE ARG A 8 16.477 4.269 -10.470 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.410 7.375 -11.196 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.873 7.333 -12.901 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.567 3.873 -12.820 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.539 5.319 -13.834 1.00 0.00 H new ATOM 107 N CYS A 9 16.436 6.279 -5.391 1.00 0.00 N ATOM 108 CA CYS A 9 16.372 7.393 -4.407 1.00 0.00 C ATOM 109 C CYS A 9 16.607 8.776 -5.077 1.00 0.00 C ATOM 110 O CYS A 9 17.357 8.864 -6.029 1.00 0.00 O ATOM 111 CB CYS A 9 17.434 7.161 -3.325 1.00 0.00 C ATOM 112 SG CYS A 9 19.156 7.530 -3.749 1.00 0.00 S ATOM 0 H CYS A 9 17.306 6.238 -5.921 1.00 0.00 H new ATOM 0 HA CYS A 9 15.373 7.405 -3.971 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.166 7.762 -2.456 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.380 6.116 -3.019 1.00 0.00 H new HETATM 117 N HYP A 10 15.963 9.809 -4.565 1.00 0.00 N HETATM 118 CA HYP A 10 14.885 9.685 -3.555 1.00 0.00 C HETATM 119 C HYP A 10 13.586 9.162 -4.229 1.00 0.00 C HETATM 120 O HYP A 10 13.534 9.088 -5.442 1.00 0.00 O HETATM 121 CB HYP A 10 14.693 11.075 -2.951 1.00 0.00 C HETATM 122 CG HYP A 10 15.519 12.046 -3.857 1.00 0.00 C HETATM 123 CD HYP A 10 16.249 11.218 -4.936 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.547 12.547 -3.014 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.320 11.421 -4.937 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.879 11.450 -5.935 1.00 0.00 H new HETATM 0 HG HYP A 10 14.885 12.810 -4.307 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.112 13.168 -3.520 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.639 11.354 -2.936 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.045 11.106 -1.920 1.00 0.00 H new HETATM 0 HA HYP A 10 15.140 8.970 -2.772 1.00 0.00 H new HETATM 132 N HYP A 11 12.582 8.815 -3.451 1.00 0.00 N HETATM 133 CA HYP A 11 12.577 8.911 -1.961 1.00 0.00 C HETATM 134 C HYP A 11 13.719 8.100 -1.353 1.00 0.00 C HETATM 135 O HYP A 11 13.967 6.997 -1.795 1.00 0.00 O HETATM 136 CB HYP A 11 11.221 8.395 -1.517 1.00 0.00 C HETATM 137 CG HYP A 11 10.580 7.734 -2.764 1.00 0.00 C HETATM 138 CD HYP A 11 11.311 8.270 -4.003 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.252 8.233 -2.791 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.730 9.041 -4.509 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.496 7.481 -4.732 1.00 0.00 H new HETATM 0 HG HYP A 11 10.625 6.645 -2.743 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.867 8.187 -1.891 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.325 7.675 -0.705 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.598 9.208 -1.144 1.00 0.00 H new HETATM 0 HA HYP A 11 12.733 9.936 -1.625 1.00 0.00 H new ATOM 147 N GLN A 12 14.379 8.671 -0.374 1.00 0.00 N ATOM 148 CA GLN A 12 15.520 7.975 0.304 1.00 0.00 C ATOM 149 C GLN A 12 15.061 6.563 0.671 1.00 0.00 C ATOM 150 O GLN A 12 14.010 6.415 1.259 1.00 0.00 O ATOM 151 CB GLN A 12 15.907 8.763 1.569 1.00 0.00 C ATOM 152 CG GLN A 12 16.380 10.177 1.168 1.00 0.00 C ATOM 153 CD GLN A 12 16.800 10.942 2.428 1.00 0.00 C ATOM 154 OE1 GLN A 12 17.950 10.936 2.821 1.00 0.00 O ATOM 155 NE2 GLN A 12 15.898 11.613 3.090 1.00 0.00 N ATOM 0 H GLN A 12 14.173 9.602 -0.011 1.00 0.00 H new ATOM 0 HA GLN A 12 16.390 7.918 -0.350 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.054 8.831 2.244 1.00 0.00 H new ATOM 0 HB3 GLN A 12 16.699 8.242 2.107 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.216 10.110 0.472 1.00 0.00 H new ATOM 0 HG3 GLN A 12 15.580 10.710 0.654 1.00 0.00 H new ATOM 0 HE21 GLN A 12 14.931 11.623 2.767 1.00 0.00 H new ATOM 0 HE22 GLN A 12 16.160 12.128 3.931 1.00 0.00 H new ATOM 164 N CYS A 13 15.840 5.570 0.320 1.00 0.00 N ATOM 165 CA CYS A 13 15.440 4.166 0.645 1.00 0.00 C ATOM 166 C CYS A 13 15.150 3.987 2.138 1.00 0.00 C ATOM 167 O CYS A 13 15.855 4.498 2.987 1.00 0.00 O ATOM 168 CB CYS A 13 16.556 3.212 0.223 1.00 0.00 C ATOM 169 SG CYS A 13 17.602 3.675 -1.180 1.00 0.00 S ATOM 0 H CYS A 13 16.728 5.669 -0.173 1.00 0.00 H new ATOM 0 HA CYS A 13 14.523 3.942 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.206 3.060 1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.100 2.249 -0.007 1.00 0.00 H new ATOM 174 N CYS A 14 14.098 3.252 2.381 1.00 0.00 N ATOM 175 CA CYS A 14 13.624 2.945 3.761 1.00 0.00 C ATOM 176 C CYS A 14 14.706 2.286 4.628 1.00 0.00 C ATOM 177 O CYS A 14 15.770 1.941 4.149 1.00 0.00 O ATOM 178 CB CYS A 14 12.405 2.019 3.647 1.00 0.00 C ATOM 179 SG CYS A 14 10.957 2.648 2.761 1.00 0.00 S ATOM 0 H CYS A 14 13.525 2.835 1.647 1.00 0.00 H new ATOM 0 HA CYS A 14 13.365 3.882 4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.726 1.100 3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.091 1.750 4.656 1.00 0.00 H new ATOM 184 N MET A 15 14.383 2.136 5.888 1.00 0.00 N ATOM 185 CA MET A 15 15.324 1.511 6.862 1.00 0.00 C ATOM 186 C MET A 15 15.749 0.118 6.381 1.00 0.00 C ATOM 187 O MET A 15 14.921 -0.714 6.063 1.00 0.00 O ATOM 188 CB MET A 15 14.620 1.415 8.232 1.00 0.00 C ATOM 189 CG MET A 15 15.610 0.973 9.337 1.00 0.00 C ATOM 190 SD MET A 15 15.932 2.148 10.677 1.00 0.00 S ATOM 191 CE MET A 15 17.317 3.034 9.918 1.00 0.00 C ATOM 0 H MET A 15 13.491 2.426 6.288 1.00 0.00 H new ATOM 0 HA MET A 15 16.222 2.122 6.949 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.189 2.382 8.491 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.796 0.704 8.172 1.00 0.00 H new ATOM 0 HG2 MET A 15 15.233 0.051 9.779 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.561 0.733 8.862 1.00 0.00 H new ATOM 0 HE1 MET A 15 17.666 3.813 10.596 1.00 0.00 H new ATOM 0 HE2 MET A 15 18.130 2.336 9.718 1.00 0.00 H new ATOM 0 HE3 MET A 15 16.990 3.487 8.982 1.00 0.00 H new ATOM 201 N GLY A 16 17.042 -0.070 6.347 1.00 0.00 N ATOM 202 CA GLY A 16 17.634 -1.357 5.908 1.00 0.00 C ATOM 203 C GLY A 16 18.180 -1.253 4.483 1.00 0.00 C ATOM 204 O GLY A 16 19.101 -1.966 4.143 1.00 0.00 O ATOM 0 H GLY A 16 17.726 0.638 6.614 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.436 -1.643 6.588 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.880 -2.143 5.956 1.00 0.00 H new ATOM 208 N LEU A 17 17.611 -0.377 3.688 1.00 0.00 N ATOM 209 CA LEU A 17 18.082 -0.214 2.282 1.00 0.00 C ATOM 210 C LEU A 17 19.120 0.901 2.100 1.00 0.00 C ATOM 211 O LEU A 17 19.333 1.744 2.950 1.00 0.00 O ATOM 212 CB LEU A 17 16.890 0.104 1.345 1.00 0.00 C ATOM 213 CG LEU A 17 16.129 -1.188 0.934 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.700 -1.168 1.479 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.041 -1.294 -0.595 1.00 0.00 C ATOM 0 H LEU A 17 16.838 0.232 3.957 1.00 0.00 H new ATOM 0 HA LEU A 17 18.554 -1.164 2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.204 0.788 1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.253 0.613 0.452 1.00 0.00 H new ATOM 0 HG LEU A 17 16.678 -2.035 1.344 1.00 0.00 H new ATOM 0 HD11 LEU A 17 14.184 -2.081 1.181 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.726 -1.105 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.170 -0.304 1.078 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.505 -2.204 -0.866 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.509 -0.428 -0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.046 -1.325 -1.016 1.00 0.00 H new ATOM 227 N ARG A 18 19.720 0.820 0.944 1.00 0.00 N ATOM 228 CA ARG A 18 20.773 1.754 0.463 1.00 0.00 C ATOM 229 C ARG A 18 20.501 1.969 -1.026 1.00 0.00 C ATOM 230 O ARG A 18 20.010 1.083 -1.695 1.00 0.00 O ATOM 231 CB ARG A 18 22.164 1.135 0.636 1.00 0.00 C ATOM 232 CG ARG A 18 22.112 -0.398 0.488 1.00 0.00 C ATOM 233 CD ARG A 18 23.520 -0.951 0.204 1.00 0.00 C ATOM 234 NE ARG A 18 23.389 -2.387 -0.188 1.00 0.00 N ATOM 235 CZ ARG A 18 24.453 -3.110 -0.419 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.338 -2.691 -1.281 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.595 -4.235 0.226 1.00 0.00 N ATOM 0 H ARG A 18 19.502 0.088 0.268 1.00 0.00 H new ATOM 0 HA ARG A 18 20.750 2.687 1.026 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.846 1.552 -0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.562 1.395 1.617 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.714 -0.846 1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.436 -0.670 -0.323 1.00 0.00 H new ATOM 0 HD2 ARG A 18 23.998 -0.382 -0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.151 -0.854 1.087 1.00 0.00 H new ATOM 0 HE ARG A 18 22.463 -2.806 -0.276 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.196 -1.806 -1.768 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.172 -3.248 -1.468 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.884 -4.533 0.894 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.417 -4.816 0.062 1.00 0.00 H new ATOM 251 N CYS A 19 20.841 3.139 -1.487 1.00 0.00 N ATOM 252 CA CYS A 19 20.628 3.499 -2.927 1.00 0.00 C ATOM 253 C CYS A 19 21.634 2.816 -3.880 1.00 0.00 C ATOM 254 O CYS A 19 22.754 3.267 -4.026 1.00 0.00 O ATOM 255 CB CYS A 19 20.735 5.035 -3.057 1.00 0.00 C ATOM 256 SG CYS A 19 19.943 5.820 -4.484 1.00 0.00 S ATOM 0 H CYS A 19 21.264 3.876 -0.923 1.00 0.00 H new ATOM 0 HA CYS A 19 19.642 3.142 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.313 5.477 -2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.793 5.296 -3.076 1.00 0.00 H new ATOM 261 N GLY A 20 21.207 1.740 -4.501 1.00 0.00 N ATOM 262 CA GLY A 20 22.096 1.003 -5.450 1.00 0.00 C ATOM 263 C GLY A 20 22.178 1.746 -6.784 1.00 0.00 C ATOM 264 O GLY A 20 21.208 1.792 -7.516 1.00 0.00 O ATOM 0 H GLY A 20 20.275 1.341 -4.389 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.093 0.901 -5.021 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.713 -0.005 -5.610 1.00 0.00 H new ATOM 268 N ARG A 21 23.332 2.302 -7.050 1.00 0.00 N ATOM 269 CA ARG A 21 23.556 3.057 -8.314 1.00 0.00 C ATOM 270 C ARG A 21 23.473 2.134 -9.543 1.00 0.00 C ATOM 271 O ARG A 21 23.575 0.928 -9.424 1.00 0.00 O ATOM 272 CB ARG A 21 24.945 3.729 -8.245 1.00 0.00 C ATOM 273 CG ARG A 21 26.045 2.709 -7.826 1.00 0.00 C ATOM 274 CD ARG A 21 27.375 3.030 -8.552 1.00 0.00 C ATOM 275 NE ARG A 21 27.553 2.095 -9.707 1.00 0.00 N ATOM 276 CZ ARG A 21 26.672 2.051 -10.672 1.00 0.00 C ATOM 277 NH1 ARG A 21 26.454 3.121 -11.387 1.00 0.00 N ATOM 278 NH2 ARG A 21 26.037 0.932 -10.888 1.00 0.00 N ATOM 0 H ARG A 21 24.142 2.262 -6.431 1.00 0.00 H new ATOM 0 HA ARG A 21 22.776 3.811 -8.421 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.193 4.157 -9.216 1.00 0.00 H new ATOM 0 HB3 ARG A 21 24.918 4.552 -7.531 1.00 0.00 H new ATOM 0 HG2 ARG A 21 26.193 2.745 -6.747 1.00 0.00 H new ATOM 0 HG3 ARG A 21 25.724 1.696 -8.070 1.00 0.00 H new ATOM 0 HD2 ARG A 21 27.370 4.062 -8.903 1.00 0.00 H new ATOM 0 HD3 ARG A 21 28.212 2.933 -7.860 1.00 0.00 H new ATOM 0 HE ARG A 21 28.370 1.486 -9.742 1.00 0.00 H new ATOM 0 HH11 ARG A 21 26.969 3.979 -11.190 1.00 0.00 H new ATOM 0 HH12 ARG A 21 25.769 3.099 -12.143 1.00 0.00 H new ATOM 0 HH21 ARG A 21 26.232 0.115 -10.309 1.00 0.00 H new ATOM 0 HH22 ARG A 21 25.345 0.874 -11.635 1.00 0.00 H new ATOM 292 N GLY A 22 23.290 2.748 -10.683 1.00 0.00 N ATOM 293 CA GLY A 22 23.186 1.998 -11.974 1.00 0.00 C ATOM 294 C GLY A 22 22.048 2.576 -12.814 1.00 0.00 C ATOM 295 O GLY A 22 21.443 3.561 -12.441 1.00 0.00 O ATOM 0 H GLY A 22 23.206 3.760 -10.777 1.00 0.00 H new ATOM 0 HA2 GLY A 22 24.126 2.065 -12.522 1.00 0.00 H new ATOM 0 HA3 GLY A 22 23.006 0.941 -11.778 1.00 0.00 H new ATOM 299 N ASN A 23 21.788 1.950 -13.930 1.00 0.00 N ATOM 300 CA ASN A 23 20.701 2.415 -14.839 1.00 0.00 C ATOM 301 C ASN A 23 19.837 1.200 -15.238 1.00 0.00 C ATOM 302 O ASN A 23 20.345 0.306 -15.888 1.00 0.00 O ATOM 303 CB ASN A 23 21.334 3.060 -16.094 1.00 0.00 C ATOM 304 CG ASN A 23 22.664 2.381 -16.463 1.00 0.00 C ATOM 305 OD1 ASN A 23 22.713 1.479 -17.275 1.00 0.00 O ATOM 306 ND2 ASN A 23 23.761 2.789 -15.885 1.00 0.00 N ATOM 0 H ASN A 23 22.290 1.124 -14.255 1.00 0.00 H new ATOM 0 HA ASN A 23 20.074 3.154 -14.340 1.00 0.00 H new ATOM 0 HB2 ASN A 23 20.641 2.986 -16.932 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.503 4.122 -15.913 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.653 2.351 -16.116 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.727 3.546 -15.202 1.00 0.00 H new ATOM 313 N PRO A 24 18.575 1.173 -14.858 1.00 0.00 N ATOM 314 CA PRO A 24 17.912 2.165 -13.964 1.00 0.00 C ATOM 315 C PRO A 24 18.364 2.013 -12.498 1.00 0.00 C ATOM 316 O PRO A 24 18.535 0.904 -12.028 1.00 0.00 O ATOM 317 CB PRO A 24 16.413 1.923 -14.122 1.00 0.00 C ATOM 318 CG PRO A 24 16.254 0.539 -14.815 1.00 0.00 C ATOM 319 CD PRO A 24 17.649 0.101 -15.311 1.00 0.00 C ATOM 0 HA PRO A 24 18.182 3.185 -14.238 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.916 1.930 -13.152 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.955 2.710 -14.721 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.848 -0.194 -14.118 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.555 0.606 -15.649 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.930 -0.866 -14.893 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.667 -0.003 -16.396 1.00 0.00 H new ATOM 327 N GLN A 25 18.547 3.125 -11.825 1.00 0.00 N ATOM 328 CA GLN A 25 18.981 3.096 -10.384 1.00 0.00 C ATOM 329 C GLN A 25 17.929 2.337 -9.553 1.00 0.00 C ATOM 330 O GLN A 25 16.764 2.336 -9.904 1.00 0.00 O ATOM 331 CB GLN A 25 19.099 4.534 -9.834 1.00 0.00 C ATOM 332 CG GLN A 25 20.338 5.238 -10.401 1.00 0.00 C ATOM 333 CD GLN A 25 20.543 6.565 -9.664 1.00 0.00 C ATOM 334 OE1 GLN A 25 19.824 7.522 -9.869 1.00 0.00 O ATOM 335 NE2 GLN A 25 21.513 6.662 -8.797 1.00 0.00 N ATOM 0 H GLN A 25 18.414 4.059 -12.212 1.00 0.00 H new ATOM 0 HA GLN A 25 19.950 2.600 -10.317 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.204 5.101 -10.092 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.157 4.508 -8.746 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.217 4.604 -10.285 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.213 5.417 -11.469 1.00 0.00 H new ATOM 0 HE21 GLN A 25 22.121 5.862 -8.620 1.00 0.00 H new ATOM 0 HE22 GLN A 25 21.664 7.538 -8.296 1.00 0.00 H new ATOM 344 N LYS A 26 18.361 1.708 -8.488 1.00 0.00 N ATOM 345 CA LYS A 26 17.408 0.946 -7.619 1.00 0.00 C ATOM 346 C LYS A 26 17.989 0.692 -6.220 1.00 0.00 C ATOM 347 O LYS A 26 19.136 0.306 -6.098 1.00 0.00 O ATOM 348 CB LYS A 26 17.087 -0.401 -8.300 1.00 0.00 C ATOM 349 CG LYS A 26 16.006 -1.171 -7.516 1.00 0.00 C ATOM 350 CD LYS A 26 16.236 -2.695 -7.668 1.00 0.00 C ATOM 351 CE LYS A 26 15.710 -3.166 -9.036 1.00 0.00 C ATOM 352 NZ LYS A 26 16.101 -4.585 -9.265 1.00 0.00 N ATOM 0 H LYS A 26 19.334 1.689 -8.182 1.00 0.00 H new ATOM 0 HA LYS A 26 16.503 1.540 -7.495 1.00 0.00 H new ATOM 0 HB2 LYS A 26 16.746 -0.225 -9.320 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.992 -1.004 -8.366 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.039 -0.892 -6.463 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.016 -0.904 -7.886 1.00 0.00 H new ATOM 0 HD2 LYS A 26 17.298 -2.923 -7.578 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.726 -3.231 -6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.625 -3.068 -9.072 1.00 0.00 H new ATOM 0 HE3 LYS A 26 16.114 -2.535 -9.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.744 -4.899 -10.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.138 -4.666 -9.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.695 -5.182 -8.516 1.00 0.00 H new ATOM 366 N CYS A 27 17.193 0.914 -5.200 1.00 0.00 N ATOM 367 CA CYS A 27 17.675 0.679 -3.816 1.00 0.00 C ATOM 368 C CYS A 27 17.703 -0.835 -3.574 1.00 0.00 C ATOM 369 O CYS A 27 16.894 -1.572 -4.107 1.00 0.00 O ATOM 370 CB CYS A 27 16.731 1.314 -2.789 1.00 0.00 C ATOM 371 SG CYS A 27 16.505 3.108 -2.779 1.00 0.00 S ATOM 0 H CYS A 27 16.232 1.248 -5.274 1.00 0.00 H new ATOM 0 HA CYS A 27 18.664 1.124 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.749 0.862 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.082 1.023 -1.799 1.00 0.00 H new ATOM 376 N ILE A 28 18.644 -1.240 -2.769 1.00 0.00 N ATOM 377 CA ILE A 28 18.827 -2.671 -2.411 1.00 0.00 C ATOM 378 C ILE A 28 19.016 -2.666 -0.894 1.00 0.00 C ATOM 379 O ILE A 28 18.922 -1.625 -0.280 1.00 0.00 O ATOM 380 CB ILE A 28 20.078 -3.225 -3.112 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.342 -2.477 -2.601 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.928 -3.155 -4.654 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.624 -1.156 -3.305 1.00 0.00 C ATOM 0 H ILE A 28 19.318 -0.613 -2.329 1.00 0.00 H new ATOM 0 HA ILE A 28 17.987 -3.296 -2.716 1.00 0.00 H new ATOM 0 HB ILE A 28 20.194 -4.280 -2.863 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.230 -2.288 -1.533 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.207 -3.129 -2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.827 -3.553 -5.125 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.065 -3.745 -4.963 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.787 -2.118 -4.959 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.523 -0.704 -2.885 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.772 -1.336 -4.370 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.779 -0.481 -3.165 1.00 0.00 H new ATOM 395 N GLY A 29 19.299 -3.802 -0.327 1.00 0.00 N ATOM 396 CA GLY A 29 19.489 -3.876 1.146 1.00 0.00 C ATOM 397 C GLY A 29 20.969 -3.840 1.532 1.00 0.00 C ATOM 398 O GLY A 29 21.801 -4.471 0.910 1.00 0.00 O ATOM 0 H GLY A 29 19.408 -4.687 -0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.969 -3.044 1.621 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.037 -4.793 1.525 1.00 0.00 H new ATOM 402 N ALA A 30 21.242 -3.087 2.565 1.00 0.00 N ATOM 403 CA ALA A 30 22.637 -2.934 3.086 1.00 0.00 C ATOM 404 C ALA A 30 22.948 -4.181 3.914 1.00 0.00 C ATOM 405 O ALA A 30 24.012 -4.761 3.806 1.00 0.00 O ATOM 406 CB ALA A 30 22.713 -1.667 3.961 1.00 0.00 C ATOM 0 H ALA A 30 20.540 -2.558 3.083 1.00 0.00 H new ATOM 0 HA ALA A 30 23.360 -2.832 2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.727 -1.550 4.344 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.448 -0.795 3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.018 -1.759 4.796 1.00 0.00 H new ATOM 412 N HIS A 31 21.978 -4.545 4.718 1.00 0.00 N ATOM 413 CA HIS A 31 22.111 -5.746 5.598 1.00 0.00 C ATOM 414 C HIS A 31 21.641 -6.999 4.832 1.00 0.00 C ATOM 415 O HIS A 31 21.165 -7.962 5.401 1.00 0.00 O ATOM 416 CB HIS A 31 21.259 -5.509 6.867 1.00 0.00 C ATOM 417 CG HIS A 31 21.778 -6.407 7.997 1.00 0.00 C ATOM 418 ND1 HIS A 31 22.783 -6.135 8.762 1.00 0.00 N ATOM 419 CD2 HIS A 31 21.333 -7.640 8.448 1.00 0.00 C ATOM 420 CE1 HIS A 31 22.961 -7.096 9.611 1.00 0.00 C ATOM 421 NE2 HIS A 31 22.081 -8.054 9.452 1.00 0.00 N ATOM 0 H HIS A 31 21.088 -4.053 4.802 1.00 0.00 H new ATOM 0 HA HIS A 31 23.149 -5.904 5.889 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.312 -4.462 7.165 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.211 -5.730 6.663 1.00 0.00 H new ATOM 0 HD2 HIS A 31 20.495 -8.183 8.037 1.00 0.00 H new ATOM 0 HE1 HIS A 31 23.740 -7.107 10.359 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.995 -8.921 9.983 1.00 0.00 H new HETATM 429 N CGU A 32 21.810 -6.914 3.538 1.00 0.00 N HETATM 430 CA CGU A 32 21.435 -8.002 2.590 1.00 0.00 C HETATM 431 C CGU A 32 22.762 -8.301 1.893 1.00 0.00 C HETATM 432 O CGU A 32 23.074 -7.786 0.836 1.00 0.00 O HETATM 433 CB CGU A 32 20.354 -7.462 1.612 1.00 0.00 C HETATM 434 CG CGU A 32 20.133 -8.387 0.366 1.00 0.00 C HETATM 435 CD1 CGU A 32 19.863 -9.831 0.858 1.00 0.00 C HETATM 436 CD2 CGU A 32 19.149 -7.648 -0.574 1.00 0.00 C HETATM 437 OE11 CGU A 32 20.848 -10.536 0.999 1.00 0.00 O HETATM 438 OE21 CGU A 32 19.565 -6.632 -1.108 1.00 0.00 O HETATM 0 HG CGU A 32 20.991 -8.561 -0.283 1.00 0.00 H new HETATM 0 HB3 CGU A 32 19.411 -7.353 2.147 1.00 0.00 H new HETATM 0 HB2 CGU A 32 20.645 -6.468 1.272 1.00 0.00 H new HETATM 0 HA CGU A 32 21.005 -8.894 3.045 1.00 0.00 H new ATOM 444 N ASP A 33 23.506 -9.143 2.555 1.00 0.00 N ATOM 445 CA ASP A 33 24.845 -9.576 2.068 1.00 0.00 C ATOM 446 C ASP A 33 24.784 -10.984 1.464 1.00 0.00 C ATOM 447 O ASP A 33 25.698 -11.774 1.600 1.00 0.00 O ATOM 448 CB ASP A 33 25.785 -9.499 3.280 1.00 0.00 C ATOM 449 CG ASP A 33 25.640 -8.113 3.951 1.00 0.00 C ATOM 450 OD1 ASP A 33 26.376 -7.229 3.543 1.00 0.00 O ATOM 451 OD2 ASP A 33 24.799 -8.014 4.831 1.00 0.00 O ATOM 0 H ASP A 33 23.231 -9.562 3.443 1.00 0.00 H new ATOM 0 HA ASP A 33 25.208 -8.934 1.265 1.00 0.00 H new ATOM 0 HB2 ASP A 33 25.544 -10.288 3.992 1.00 0.00 H new ATOM 0 HB3 ASP A 33 26.817 -9.658 2.966 1.00 0.00 H new ATOM 456 N VAL A 34 23.681 -11.236 0.810 1.00 0.00 N ATOM 457 CA VAL A 34 23.429 -12.554 0.147 1.00 0.00 C ATOM 458 C VAL A 34 22.895 -12.309 -1.278 1.00 0.00 C ATOM 459 O VAL A 34 23.311 -13.056 -2.148 1.00 0.00 O ATOM 460 CB VAL A 34 22.380 -13.364 0.970 1.00 0.00 C ATOM 461 CG1 VAL A 34 22.487 -14.859 0.603 1.00 0.00 C ATOM 462 CG2 VAL A 34 22.630 -13.193 2.487 1.00 0.00 C ATOM 463 OXT VAL A 34 22.100 -11.392 -1.422 1.00 0.00 O ATOM 0 H VAL A 34 22.921 -10.564 0.704 1.00 0.00 H new ATOM 0 HA VAL A 34 24.358 -13.122 0.097 1.00 0.00 H new ATOM 0 HB VAL A 34 21.384 -12.990 0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 34 21.755 -15.428 1.177 1.00 0.00 H new ATOM 0 HG12 VAL A 34 22.292 -14.987 -0.462 1.00 0.00 H new ATOM 0 HG13 VAL A 34 23.489 -15.220 0.835 1.00 0.00 H new ATOM 0 HG21 VAL A 34 21.889 -13.765 3.045 1.00 0.00 H new ATOM 0 HG22 VAL A 34 23.628 -13.554 2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 34 22.550 -12.139 2.752 1.00 0.00 H new TER 473 VAL A 34