USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -140:sc= -1.68 (180deg=-4.62!) USER MOD Single : A 4 TYR OH : rot -6:sc= -4.06! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 11 HIS : no HD1:sc= -0.236 X(o=-0.24,f=-0.72) USER MOD Single : A 13 ASN : amide:sc= -0.18 X(o=-0.18,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 164:sc=-0.00805 (180deg=-0.0858) USER MOD Single : A 23 HIS : no HD1:sc= -1.43 X(o=-1.4,f=-1.8!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.301 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.238 8.407 -7.301 1.00 1.00 N ATOM 2 CA ASP A 1 -1.285 9.144 -6.424 1.00 1.00 C ATOM 3 C ASP A 1 -0.975 8.358 -5.151 1.00 1.00 C ATOM 4 O ASP A 1 0.189 8.143 -4.815 1.00 1.00 O ATOM 5 CB ASP A 1 -1.890 10.507 -6.073 1.00 1.00 C ATOM 6 CG ASP A 1 -0.917 11.647 -6.301 1.00 1.00 C ATOM 7 OD1 ASP A 1 -0.737 12.049 -7.470 1.00 1.00 O ATOM 8 OD2 ASP A 1 -0.335 12.137 -5.311 1.00 1.00 O ATOM 0 H1 ASP A 1 -1.951 8.516 -8.295 1.00 1.00 H new ATOM 0 H2 ASP A 1 -2.233 7.398 -7.048 1.00 1.00 H new ATOM 0 H3 ASP A 1 -3.196 8.791 -7.173 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.345 9.279 -6.959 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -2.784 10.670 -6.675 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -2.204 10.504 -5.029 1.00 1.00 H new ATOM 15 N PRO A 2 -2.016 7.914 -4.422 1.00 1.00 N ATOM 16 CA PRO A 2 -1.850 7.153 -3.194 1.00 1.00 C ATOM 17 C PRO A 2 -1.770 5.656 -3.449 1.00 1.00 C ATOM 18 O PRO A 2 -2.788 4.980 -3.601 1.00 1.00 O ATOM 19 CB PRO A 2 -3.110 7.495 -2.418 1.00 1.00 C ATOM 20 CG PRO A 2 -4.156 7.720 -3.464 1.00 1.00 C ATOM 21 CD PRO A 2 -3.438 8.114 -4.737 1.00 1.00 C ATOM 0 HA PRO A 2 -0.924 7.398 -2.673 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -3.392 6.685 -1.745 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -2.967 8.384 -1.804 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -4.746 6.817 -3.619 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -4.848 8.503 -3.154 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -3.751 7.496 -5.579 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -3.645 9.149 -5.007 1.00 1.00 H new ATOM 29 N CYS A 3 -0.551 5.151 -3.495 1.00 1.00 N ATOM 30 CA CYS A 3 -0.307 3.733 -3.733 1.00 1.00 C ATOM 31 C CYS A 3 -1.008 2.868 -2.693 1.00 1.00 C ATOM 32 O CYS A 3 -1.749 1.944 -3.033 1.00 1.00 O ATOM 33 CB CYS A 3 1.185 3.449 -3.716 1.00 1.00 C ATOM 34 SG CYS A 3 1.639 1.800 -4.345 1.00 1.00 S ATOM 0 H CYS A 3 0.296 5.705 -3.370 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.713 3.484 -4.713 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.694 4.206 -4.313 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.551 3.549 -2.694 1.00 1.00 H new ATOM 39 N TYR A 4 -0.767 3.174 -1.423 1.00 1.00 N ATOM 40 CA TYR A 4 -1.368 2.429 -0.327 1.00 1.00 C ATOM 41 C TYR A 4 -2.880 2.316 -0.500 1.00 1.00 C ATOM 42 O TYR A 4 -3.411 1.218 -0.667 1.00 1.00 O ATOM 43 CB TYR A 4 -1.030 3.095 0.994 1.00 1.00 C ATOM 44 CG TYR A 4 -1.048 2.159 2.185 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.932 1.087 2.249 1.00 1.00 C ATOM 46 CD2 TYR A 4 -0.174 2.350 3.248 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.943 0.235 3.337 1.00 1.00 C ATOM 48 CE2 TYR A 4 -0.179 1.501 4.339 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.066 0.445 4.377 1.00 1.00 C ATOM 50 OH TYR A 4 -1.075 -0.402 5.462 1.00 1.00 O ATOM 0 H TYR A 4 -0.157 3.936 -1.128 1.00 1.00 H new ATOM 0 HA TYR A 4 -0.959 1.419 -0.332 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.041 3.548 0.917 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -1.738 3.904 1.172 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.621 0.918 1.435 1.00 1.00 H new ATOM 0 HD2 TYR A 4 0.521 3.176 3.222 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -2.637 -0.592 3.371 1.00 1.00 H new ATOM 0 HE2 TYR A 4 0.507 1.663 5.157 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.821 -1.032 5.379 1.00 1.00 H new ATOM 60 N GLU A 5 -3.570 3.454 -0.470 1.00 1.00 N ATOM 61 CA GLU A 5 -5.022 3.471 -0.634 1.00 1.00 C ATOM 62 C GLU A 5 -5.430 2.674 -1.869 1.00 1.00 C ATOM 63 O GLU A 5 -6.354 1.860 -1.818 1.00 1.00 O ATOM 64 CB GLU A 5 -5.532 4.910 -0.739 1.00 1.00 C ATOM 65 CG GLU A 5 -6.371 5.346 0.451 1.00 1.00 C ATOM 66 CD GLU A 5 -7.100 6.652 0.204 1.00 1.00 C ATOM 67 OE1 GLU A 5 -8.162 6.624 -0.454 1.00 1.00 O ATOM 68 OE2 GLU A 5 -6.611 7.703 0.669 1.00 1.00 O ATOM 0 H GLU A 5 -3.149 4.373 -0.334 1.00 1.00 H new ATOM 0 HA GLU A 5 -5.472 3.006 0.243 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.680 5.582 -0.838 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.125 5.011 -1.648 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -7.097 4.567 0.683 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -5.728 5.453 1.324 1.00 1.00 H new ATOM 75 N VAL A 6 -4.720 2.893 -2.976 1.00 1.00 N ATOM 76 CA VAL A 6 -5.000 2.174 -4.210 1.00 1.00 C ATOM 77 C VAL A 6 -5.005 0.675 -3.936 1.00 1.00 C ATOM 78 O VAL A 6 -5.850 -0.063 -4.443 1.00 1.00 O ATOM 79 CB VAL A 6 -3.956 2.506 -5.297 1.00 1.00 C ATOM 80 CG1 VAL A 6 -4.063 1.548 -6.477 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.115 3.946 -5.761 1.00 1.00 C ATOM 0 H VAL A 6 -3.951 3.560 -3.039 1.00 1.00 H new ATOM 0 HA VAL A 6 -5.979 2.484 -4.576 1.00 1.00 H new ATOM 0 HB VAL A 6 -2.965 2.386 -4.860 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.315 1.808 -7.226 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.894 0.527 -6.134 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.057 1.622 -6.917 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.372 4.165 -6.528 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.114 4.087 -6.173 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -3.973 4.619 -4.915 1.00 1.00 H new ATOM 91 N CYS A 7 -4.066 0.243 -3.102 1.00 1.00 N ATOM 92 CA CYS A 7 -3.966 -1.154 -2.719 1.00 1.00 C ATOM 93 C CYS A 7 -5.134 -1.520 -1.816 1.00 1.00 C ATOM 94 O CYS A 7 -5.770 -2.557 -1.987 1.00 1.00 O ATOM 95 CB CYS A 7 -2.638 -1.402 -2.006 1.00 1.00 C ATOM 96 SG CYS A 7 -1.859 -2.999 -2.403 1.00 1.00 S ATOM 0 H CYS A 7 -3.361 0.846 -2.678 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.002 -1.780 -3.611 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -1.946 -0.600 -2.263 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.802 -1.349 -0.930 1.00 1.00 H new ATOM 101 N LEU A 8 -5.428 -0.642 -0.865 1.00 1.00 N ATOM 102 CA LEU A 8 -6.530 -0.847 0.050 1.00 1.00 C ATOM 103 C LEU A 8 -7.832 -1.008 -0.723 1.00 1.00 C ATOM 104 O LEU A 8 -8.784 -1.621 -0.240 1.00 1.00 O ATOM 105 CB LEU A 8 -6.622 0.341 1.000 1.00 1.00 C ATOM 106 CG LEU A 8 -5.370 0.593 1.836 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.584 1.767 2.778 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.989 -0.658 2.613 1.00 1.00 C ATOM 0 H LEU A 8 -4.911 0.224 -0.712 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.358 -1.756 0.626 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.839 1.237 0.418 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.465 0.185 1.673 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.549 0.842 1.163 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.681 1.931 3.366 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -5.808 2.663 2.198 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.417 1.550 3.446 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.094 -0.461 3.204 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.807 -0.938 3.276 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.792 -1.473 1.917 1.00 1.00 H new ATOM 120 N GLN A 9 -7.861 -0.452 -1.932 1.00 1.00 N ATOM 121 CA GLN A 9 -9.036 -0.533 -2.785 1.00 1.00 C ATOM 122 C GLN A 9 -9.254 -1.964 -3.274 1.00 1.00 C ATOM 123 O GLN A 9 -9.163 -2.248 -4.468 1.00 1.00 O ATOM 124 CB GLN A 9 -8.899 0.424 -3.973 1.00 1.00 C ATOM 125 CG GLN A 9 -9.738 1.684 -3.837 1.00 1.00 C ATOM 126 CD GLN A 9 -10.503 2.016 -5.104 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.121 2.912 -5.856 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.591 1.293 -5.345 1.00 1.00 N ATOM 0 H GLN A 9 -7.079 0.060 -2.341 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.906 -0.238 -2.198 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.852 0.705 -4.084 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.188 -0.098 -4.885 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.442 1.560 -3.014 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.090 2.521 -3.579 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.871 0.560 -4.694 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.147 1.471 -6.182 1.00 1.00 H new ATOM 137 N GLN A 10 -9.549 -2.854 -2.330 1.00 1.00 N ATOM 138 CA GLN A 10 -9.800 -4.259 -2.620 1.00 1.00 C ATOM 139 C GLN A 10 -8.527 -4.994 -3.023 1.00 1.00 C ATOM 140 O GLN A 10 -8.504 -5.724 -4.013 1.00 1.00 O ATOM 141 CB GLN A 10 -10.867 -4.391 -3.702 1.00 1.00 C ATOM 142 CG GLN A 10 -12.277 -4.449 -3.145 1.00 1.00 C ATOM 143 CD GLN A 10 -13.311 -4.777 -4.203 1.00 1.00 C ATOM 144 OE1 GLN A 10 -13.303 -4.207 -5.294 1.00 1.00 O ATOM 145 NE2 GLN A 10 -14.210 -5.701 -3.886 1.00 1.00 N ATOM 0 H GLN A 10 -9.620 -2.618 -1.340 1.00 1.00 H new ATOM 0 HA GLN A 10 -10.164 -4.727 -1.705 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -10.788 -3.546 -4.387 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -10.676 -5.292 -4.284 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -12.321 -5.199 -2.355 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -12.522 -3.490 -2.688 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -14.180 -6.149 -2.970 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -14.931 -5.963 -4.559 1.00 1.00 H new ATOM 154 N HIS A 11 -7.474 -4.810 -2.234 1.00 1.00 N ATOM 155 CA HIS A 11 -6.200 -5.474 -2.495 1.00 1.00 C ATOM 156 C HIS A 11 -5.422 -5.674 -1.198 1.00 1.00 C ATOM 157 O HIS A 11 -5.968 -5.510 -0.107 1.00 1.00 O ATOM 158 CB HIS A 11 -5.366 -4.672 -3.498 1.00 1.00 C ATOM 159 CG HIS A 11 -4.760 -5.514 -4.578 1.00 1.00 C ATOM 160 ND1 HIS A 11 -4.587 -6.877 -4.461 1.00 1.00 N ATOM 161 CD2 HIS A 11 -4.286 -5.180 -5.802 1.00 1.00 C ATOM 162 CE1 HIS A 11 -4.032 -7.345 -5.565 1.00 1.00 C ATOM 163 NE2 HIS A 11 -3.839 -6.336 -6.394 1.00 1.00 N ATOM 0 H HIS A 11 -7.476 -4.208 -1.410 1.00 1.00 H new ATOM 0 HA HIS A 11 -6.410 -6.453 -2.927 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.996 -3.908 -3.954 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.571 -4.152 -2.964 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -4.264 -4.190 -6.232 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -3.779 -8.377 -5.757 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -3.425 -6.404 -7.324 1.00 1.00 H new ATOM 172 N GLY A 12 -4.146 -6.031 -1.320 1.00 1.00 N ATOM 173 CA GLY A 12 -3.318 -6.251 -0.145 1.00 1.00 C ATOM 174 C GLY A 12 -3.444 -5.136 0.877 1.00 1.00 C ATOM 175 O GLY A 12 -3.814 -4.013 0.535 1.00 1.00 O ATOM 0 H GLY A 12 -3.670 -6.172 -2.211 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -3.597 -7.197 0.319 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.276 -6.341 -0.452 1.00 1.00 H new ATOM 179 N ASN A 13 -3.144 -5.446 2.134 1.00 1.00 N ATOM 180 CA ASN A 13 -3.233 -4.469 3.201 1.00 1.00 C ATOM 181 C ASN A 13 -1.900 -3.761 3.424 1.00 1.00 C ATOM 182 O ASN A 13 -1.751 -2.583 3.102 1.00 1.00 O ATOM 183 CB ASN A 13 -3.672 -5.153 4.492 1.00 1.00 C ATOM 184 CG ASN A 13 -4.843 -6.094 4.285 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.000 -5.710 4.454 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.547 -7.335 3.916 1.00 1.00 N ATOM 0 H ASN A 13 -2.837 -6.371 2.434 1.00 1.00 H new ATOM 0 HA ASN A 13 -3.969 -3.720 2.909 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.832 -5.710 4.907 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -3.945 -4.395 5.226 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.293 -8.013 3.761 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.573 -7.610 3.787 1.00 1.00 H new ATOM 193 N VAL A 14 -0.941 -4.480 3.999 1.00 1.00 N ATOM 194 CA VAL A 14 0.367 -3.915 4.290 1.00 1.00 C ATOM 195 C VAL A 14 1.490 -4.705 3.621 1.00 1.00 C ATOM 196 O VAL A 14 2.082 -4.250 2.646 1.00 1.00 O ATOM 197 CB VAL A 14 0.602 -3.879 5.812 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.036 -3.483 6.141 1.00 1.00 C ATOM 199 CG2 VAL A 14 -0.386 -2.934 6.482 1.00 1.00 C ATOM 0 H VAL A 14 -1.048 -5.457 4.272 1.00 1.00 H new ATOM 0 HA VAL A 14 0.380 -2.902 3.888 1.00 1.00 H new ATOM 0 HB VAL A 14 0.438 -4.884 6.201 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.170 -3.467 7.223 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.723 -4.206 5.701 1.00 1.00 H new ATOM 0 HG13 VAL A 14 2.242 -2.493 5.735 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -0.205 -2.921 7.557 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.258 -1.929 6.080 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -1.403 -3.275 6.289 1.00 1.00 H new ATOM 209 N LYS A 15 1.785 -5.878 4.175 1.00 1.00 N ATOM 210 CA LYS A 15 2.851 -6.753 3.674 1.00 1.00 C ATOM 211 C LYS A 15 3.044 -6.657 2.157 1.00 1.00 C ATOM 212 O LYS A 15 3.993 -6.030 1.683 1.00 1.00 O ATOM 213 CB LYS A 15 2.564 -8.201 4.070 1.00 1.00 C ATOM 214 CG LYS A 15 2.317 -8.385 5.560 1.00 1.00 C ATOM 215 CD LYS A 15 0.986 -9.070 5.827 1.00 1.00 C ATOM 216 CE LYS A 15 -0.172 -8.088 5.740 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.491 -8.773 5.844 1.00 1.00 N ATOM 0 H LYS A 15 1.293 -6.253 4.986 1.00 1.00 H new ATOM 0 HA LYS A 15 3.780 -6.413 4.133 1.00 1.00 H new ATOM 0 HB2 LYS A 15 1.692 -8.554 3.519 1.00 1.00 H new ATOM 0 HB3 LYS A 15 3.406 -8.825 3.769 1.00 1.00 H new ATOM 0 HG2 LYS A 15 3.124 -8.976 5.993 1.00 1.00 H new ATOM 0 HG3 LYS A 15 2.333 -7.414 6.055 1.00 1.00 H new ATOM 0 HD2 LYS A 15 0.838 -9.874 5.106 1.00 1.00 H new ATOM 0 HD3 LYS A 15 1.003 -9.528 6.816 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -0.083 -7.350 6.537 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -0.118 -7.546 4.796 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.254 -8.069 5.780 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -1.588 -9.459 5.069 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -1.553 -9.269 6.756 1.00 1.00 H new ATOM 231 N GLU A 16 2.152 -7.293 1.401 1.00 1.00 N ATOM 232 CA GLU A 16 2.237 -7.293 -0.059 1.00 1.00 C ATOM 233 C GLU A 16 2.493 -5.892 -0.613 1.00 1.00 C ATOM 234 O GLU A 16 3.529 -5.635 -1.230 1.00 1.00 O ATOM 235 CB GLU A 16 0.951 -7.864 -0.662 1.00 1.00 C ATOM 236 CG GLU A 16 1.196 -8.919 -1.729 1.00 1.00 C ATOM 237 CD GLU A 16 0.519 -8.589 -3.045 1.00 1.00 C ATOM 238 OE1 GLU A 16 -0.691 -8.866 -3.176 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.200 -8.053 -3.945 1.00 1.00 O ATOM 0 H GLU A 16 1.360 -7.816 1.775 1.00 1.00 H new ATOM 0 HA GLU A 16 3.082 -7.922 -0.339 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.347 -8.298 0.135 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.370 -7.050 -1.095 1.00 1.00 H new ATOM 0 HG2 GLU A 16 2.269 -9.022 -1.893 1.00 1.00 H new ATOM 0 HG3 GLU A 16 0.834 -9.883 -1.371 1.00 1.00 H new ATOM 246 N CYS A 17 1.540 -4.993 -0.396 1.00 1.00 N ATOM 247 CA CYS A 17 1.656 -3.620 -0.882 1.00 1.00 C ATOM 248 C CYS A 17 2.946 -2.964 -0.395 1.00 1.00 C ATOM 249 O CYS A 17 3.437 -2.015 -1.006 1.00 1.00 O ATOM 250 CB CYS A 17 0.450 -2.790 -0.434 1.00 1.00 C ATOM 251 SG CYS A 17 -1.151 -3.643 -0.613 1.00 1.00 S ATOM 0 H CYS A 17 0.678 -5.188 0.113 1.00 1.00 H new ATOM 0 HA CYS A 17 1.682 -3.657 -1.971 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.584 -2.509 0.610 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.424 -1.866 -1.012 1.00 1.00 H new ATOM 256 N GLU A 18 3.491 -3.471 0.707 1.00 1.00 N ATOM 257 CA GLU A 18 4.722 -2.926 1.265 1.00 1.00 C ATOM 258 C GLU A 18 5.873 -3.073 0.281 1.00 1.00 C ATOM 259 O GLU A 18 6.370 -2.084 -0.250 1.00 1.00 O ATOM 260 CB GLU A 18 5.071 -3.617 2.586 1.00 1.00 C ATOM 261 CG GLU A 18 6.031 -2.820 3.453 1.00 1.00 C ATOM 262 CD GLU A 18 6.505 -3.598 4.665 1.00 1.00 C ATOM 263 OE1 GLU A 18 5.677 -3.861 5.563 1.00 1.00 O ATOM 264 OE2 GLU A 18 7.705 -3.943 4.718 1.00 1.00 O ATOM 0 H GLU A 18 3.100 -4.256 1.229 1.00 1.00 H new ATOM 0 HA GLU A 18 4.561 -1.865 1.457 1.00 1.00 H new ATOM 0 HB2 GLU A 18 4.153 -3.798 3.146 1.00 1.00 H new ATOM 0 HB3 GLU A 18 5.511 -4.591 2.372 1.00 1.00 H new ATOM 0 HG2 GLU A 18 6.893 -2.524 2.856 1.00 1.00 H new ATOM 0 HG3 GLU A 18 5.542 -1.904 3.783 1.00 1.00 H new ATOM 271 N GLU A 19 6.292 -4.308 0.034 1.00 1.00 N ATOM 272 CA GLU A 19 7.384 -4.557 -0.899 1.00 1.00 C ATOM 273 C GLU A 19 6.989 -4.121 -2.301 1.00 1.00 C ATOM 274 O GLU A 19 7.833 -3.699 -3.091 1.00 1.00 O ATOM 275 CB GLU A 19 7.775 -6.035 -0.892 1.00 1.00 C ATOM 276 CG GLU A 19 6.586 -6.979 -0.946 1.00 1.00 C ATOM 277 CD GLU A 19 6.963 -8.364 -1.435 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.401 -9.188 -0.604 1.00 1.00 O ATOM 279 OE2 GLU A 19 6.821 -8.624 -2.648 1.00 1.00 O ATOM 0 H GLU A 19 5.897 -5.145 0.462 1.00 1.00 H new ATOM 0 HA GLU A 19 8.248 -3.973 -0.581 1.00 1.00 H new ATOM 0 HB2 GLU A 19 8.425 -6.234 -1.744 1.00 1.00 H new ATOM 0 HB3 GLU A 19 8.354 -6.245 0.007 1.00 1.00 H new ATOM 0 HG2 GLU A 19 6.143 -7.056 0.047 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.824 -6.560 -1.603 1.00 1.00 H new ATOM 286 N ALA A 20 5.697 -4.198 -2.597 1.00 1.00 N ATOM 287 CA ALA A 20 5.200 -3.780 -3.897 1.00 1.00 C ATOM 288 C ALA A 20 5.308 -2.266 -4.020 1.00 1.00 C ATOM 289 O ALA A 20 5.478 -1.727 -5.114 1.00 1.00 O ATOM 290 CB ALA A 20 3.760 -4.233 -4.090 1.00 1.00 C ATOM 0 H ALA A 20 4.981 -4.544 -1.958 1.00 1.00 H new ATOM 0 HA ALA A 20 5.805 -4.244 -4.676 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.405 -3.911 -5.069 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.709 -5.320 -4.025 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.133 -3.793 -3.314 1.00 1.00 H new ATOM 296 N CYS A 21 5.218 -1.588 -2.877 1.00 1.00 N ATOM 297 CA CYS A 21 5.313 -0.140 -2.830 1.00 1.00 C ATOM 298 C CYS A 21 6.082 0.302 -1.584 1.00 1.00 C ATOM 299 O CYS A 21 5.557 1.031 -0.744 1.00 1.00 O ATOM 300 CB CYS A 21 3.911 0.470 -2.837 1.00 1.00 C ATOM 301 SG CYS A 21 3.656 1.736 -4.122 1.00 1.00 S ATOM 0 H CYS A 21 5.078 -2.028 -1.967 1.00 1.00 H new ATOM 0 HA CYS A 21 5.855 0.210 -3.709 1.00 1.00 H new ATOM 0 HB2 CYS A 21 3.181 -0.327 -2.977 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.715 0.914 -1.861 1.00 1.00 H new ATOM 306 N LYS A 22 7.323 -0.165 -1.455 1.00 1.00 N ATOM 307 CA LYS A 22 8.152 0.165 -0.303 1.00 1.00 C ATOM 308 C LYS A 22 8.753 1.570 -0.388 1.00 1.00 C ATOM 309 O LYS A 22 9.763 1.854 0.256 1.00 1.00 O ATOM 310 CB LYS A 22 9.269 -0.865 -0.171 1.00 1.00 C ATOM 311 CG LYS A 22 9.248 -1.605 1.147 1.00 1.00 C ATOM 312 CD LYS A 22 10.009 -0.840 2.216 1.00 1.00 C ATOM 313 CE LYS A 22 10.811 -1.774 3.108 1.00 1.00 C ATOM 314 NZ LYS A 22 11.986 -2.349 2.396 1.00 1.00 N ATOM 0 H LYS A 22 7.775 -0.774 -2.137 1.00 1.00 H new ATOM 0 HA LYS A 22 7.508 0.146 0.576 1.00 1.00 H new ATOM 0 HB2 LYS A 22 9.188 -1.585 -0.985 1.00 1.00 H new ATOM 0 HB3 LYS A 22 10.231 -0.364 -0.283 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.217 -1.755 1.467 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.689 -2.594 1.020 1.00 1.00 H new ATOM 0 HD2 LYS A 22 10.680 -0.123 1.743 1.00 1.00 H new ATOM 0 HD3 LYS A 22 9.308 -0.268 2.824 1.00 1.00 H new ATOM 0 HE2 LYS A 22 11.151 -1.231 3.990 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.168 -2.581 3.459 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 12.648 -2.753 3.089 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 11.667 -3.096 1.746 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 12.464 -1.601 1.855 1.00 1.00 H new ATOM 328 N HIS A 23 8.140 2.444 -1.175 1.00 1.00 N ATOM 329 CA HIS A 23 8.630 3.803 -1.326 1.00 1.00 C ATOM 330 C HIS A 23 7.842 4.773 -0.443 1.00 1.00 C ATOM 331 O HIS A 23 8.426 5.486 0.374 1.00 1.00 O ATOM 332 CB HIS A 23 8.556 4.228 -2.791 1.00 1.00 C ATOM 333 CG HIS A 23 8.407 3.082 -3.746 1.00 1.00 C ATOM 334 ND1 HIS A 23 7.240 2.820 -4.433 1.00 1.00 N ATOM 335 CD2 HIS A 23 9.287 2.125 -4.125 1.00 1.00 C ATOM 336 CE1 HIS A 23 7.409 1.752 -5.193 1.00 1.00 C ATOM 337 NE2 HIS A 23 8.643 1.313 -5.025 1.00 1.00 N ATOM 0 H HIS A 23 7.302 2.234 -1.718 1.00 1.00 H new ATOM 0 HA HIS A 23 9.671 3.830 -1.004 1.00 1.00 H new ATOM 0 HB2 HIS A 23 7.714 4.908 -2.920 1.00 1.00 H new ATOM 0 HB3 HIS A 23 9.458 4.785 -3.044 1.00 1.00 H new ATOM 0 HD2 HIS A 23 10.306 2.020 -3.783 1.00 1.00 H new ATOM 0 HE1 HIS A 23 6.665 1.313 -5.841 1.00 1.00 H new ATOM 0 HE2 HIS A 23 9.052 0.502 -5.489 1.00 1.00 H new ATOM 346 N PRO A 24 6.502 4.813 -0.584 1.00 1.00 N ATOM 347 CA PRO A 24 5.648 5.697 0.216 1.00 1.00 C ATOM 348 C PRO A 24 5.573 5.256 1.670 1.00 1.00 C ATOM 349 O PRO A 24 5.039 4.191 1.980 1.00 1.00 O ATOM 350 CB PRO A 24 4.266 5.581 -0.449 1.00 1.00 C ATOM 351 CG PRO A 24 4.499 4.867 -1.738 1.00 1.00 C ATOM 352 CD PRO A 24 5.705 4.005 -1.516 1.00 1.00 C ATOM 0 HA PRO A 24 6.033 6.717 0.239 1.00 1.00 H new ATOM 0 HB2 PRO A 24 3.571 5.029 0.184 1.00 1.00 H new ATOM 0 HB3 PRO A 24 3.829 6.565 -0.619 1.00 1.00 H new ATOM 0 HG2 PRO A 24 3.633 4.265 -2.013 1.00 1.00 H new ATOM 0 HG3 PRO A 24 4.668 5.573 -2.551 1.00 1.00 H new ATOM 0 HD2 PRO A 24 5.440 3.037 -1.091 1.00 1.00 H new ATOM 0 HD3 PRO A 24 6.241 3.809 -2.445 1.00 1.00 H new ATOM 360 N VAL A 25 6.101 6.087 2.559 1.00 1.00 N ATOM 361 CA VAL A 25 6.083 5.787 3.979 1.00 1.00 C ATOM 362 C VAL A 25 4.653 5.873 4.502 1.00 1.00 C ATOM 363 O VAL A 25 3.703 5.829 3.721 1.00 1.00 O ATOM 364 CB VAL A 25 7.015 6.748 4.762 1.00 1.00 C ATOM 365 CG1 VAL A 25 6.296 8.034 5.151 1.00 1.00 C ATOM 366 CG2 VAL A 25 7.596 6.055 5.987 1.00 1.00 C ATOM 0 H VAL A 25 6.546 6.973 2.319 1.00 1.00 H new ATOM 0 HA VAL A 25 6.455 4.774 4.129 1.00 1.00 H new ATOM 0 HB VAL A 25 7.838 7.023 4.102 1.00 1.00 H new ATOM 0 HG11 VAL A 25 6.980 8.682 5.698 1.00 1.00 H new ATOM 0 HG12 VAL A 25 5.953 8.545 4.252 1.00 1.00 H new ATOM 0 HG13 VAL A 25 5.440 7.796 5.782 1.00 1.00 H new ATOM 0 HG21 VAL A 25 8.247 6.747 6.522 1.00 1.00 H new ATOM 0 HG22 VAL A 25 6.786 5.737 6.644 1.00 1.00 H new ATOM 0 HG23 VAL A 25 8.172 5.184 5.674 1.00 1.00 H new ATOM 376 N GLU A 26 4.493 5.994 5.811 1.00 1.00 N ATOM 377 CA GLU A 26 3.166 6.086 6.405 1.00 1.00 C ATOM 378 C GLU A 26 2.511 7.430 6.084 1.00 1.00 C ATOM 379 O GLU A 26 2.071 8.145 6.986 1.00 1.00 O ATOM 380 CB GLU A 26 3.251 5.893 7.921 1.00 1.00 C ATOM 381 CG GLU A 26 2.009 5.259 8.525 1.00 1.00 C ATOM 382 CD GLU A 26 1.617 5.889 9.847 1.00 1.00 C ATOM 383 OE1 GLU A 26 0.893 6.906 9.829 1.00 1.00 O ATOM 384 OE2 GLU A 26 2.035 5.365 10.901 1.00 1.00 O ATOM 0 H GLU A 26 5.261 6.031 6.481 1.00 1.00 H new ATOM 0 HA GLU A 26 2.549 5.295 5.978 1.00 1.00 H new ATOM 0 HB2 GLU A 26 4.115 5.270 8.151 1.00 1.00 H new ATOM 0 HB3 GLU A 26 3.421 6.861 8.393 1.00 1.00 H new ATOM 0 HG2 GLU A 26 1.180 5.351 7.823 1.00 1.00 H new ATOM 0 HG3 GLU A 26 2.185 4.193 8.672 1.00 1.00 H new ATOM 391 N TYR A 27 2.445 7.774 4.797 1.00 1.00 N ATOM 392 CA TYR A 27 1.839 9.032 4.376 1.00 1.00 C ATOM 393 C TYR A 27 2.578 10.220 4.982 1.00 1.00 C ATOM 394 O TYR A 27 3.364 10.862 4.253 1.00 1.00 O ATOM 395 CB TYR A 27 0.364 9.072 4.781 1.00 1.00 C ATOM 396 CG TYR A 27 -0.531 8.226 3.903 1.00 1.00 C ATOM 397 CD1 TYR A 27 -0.483 8.337 2.519 1.00 1.00 C ATOM 398 CD2 TYR A 27 -1.424 7.319 4.458 1.00 1.00 C ATOM 399 CE1 TYR A 27 -1.301 7.568 1.713 1.00 1.00 C ATOM 400 CE2 TYR A 27 -2.245 6.546 3.659 1.00 1.00 C ATOM 401 CZ TYR A 27 -2.180 6.675 2.288 1.00 1.00 C ATOM 402 OH TYR A 27 -2.996 5.908 1.487 1.00 1.00 O ATOM 403 OXT TYR A 27 2.363 10.501 6.180 1.00 1.00 O ATOM 0 H TYR A 27 2.803 7.200 4.033 1.00 1.00 H new ATOM 0 HA TYR A 27 1.912 9.097 3.290 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.270 8.734 5.813 1.00 1.00 H new ATOM 0 HB3 TYR A 27 0.016 10.105 4.751 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.205 9.036 2.066 1.00 1.00 H new ATOM 0 HD2 TYR A 27 -1.478 7.216 5.532 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -1.252 7.666 0.639 1.00 1.00 H new ATOM 0 HE2 TYR A 27 -2.934 5.845 4.106 1.00 1.00 H new ATOM 0 HH TYR A 27 -3.555 5.330 2.047 1.00 1.00 H new TER 413 TYR A 27