USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 172 hydrogens (23 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 2 HYP H : A 2 HYP N : A 1 HIS C :(H bumps) USER MOD NoAdj-H: A 3 HYP H : A 3 HYP N : A 2 HYP C :(H bumps) USER MOD NoAdj-H: A 14 HYP H : A 14 HYP N : A 13 TYR C :(H bumps) USER MOD Single : A 1 HIS : no HE2:sc= 0.263 K(o=0.26,f=-0.91) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 30:sc= 0 USER MOD Single : A 14 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.00243 X(o=0.0024,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.778 9.551 -2.863 1.00 0.00 N ATOM 2 CA HIS A 1 -3.917 8.083 -3.013 1.00 0.00 C ATOM 3 C HIS A 1 -5.279 7.527 -2.525 1.00 0.00 C ATOM 4 O HIS A 1 -5.890 8.088 -1.608 1.00 0.00 O ATOM 5 CB HIS A 1 -2.678 7.319 -2.477 1.00 0.00 C ATOM 6 CG HIS A 1 -2.281 7.351 -1.000 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.645 6.367 -0.094 1.00 0.00 N ATOM 8 CD2 HIS A 1 -1.152 8.043 -0.519 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.670 6.533 0.848 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.758 7.543 0.710 1.00 0.00 N ATOM 0 H1 HIS A 1 -2.844 9.848 -3.210 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.520 10.028 -3.414 1.00 0.00 H new ATOM 0 H3 HIS A 1 -3.873 9.808 -1.860 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.936 7.887 -4.085 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.816 6.271 -2.742 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.818 7.680 -3.041 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -3.421 5.706 -0.123 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.661 8.853 -1.038 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.619 5.869 1.699 1.00 0.00 H new HETATM 21 N HYP A 2 -5.750 6.375 -3.089 1.00 0.00 N HETATM 22 CA HYP A 2 -6.758 5.477 -2.457 1.00 0.00 C HETATM 23 C HYP A 2 -6.453 5.051 -0.972 1.00 0.00 C HETATM 24 O HYP A 2 -5.522 5.581 -0.358 1.00 0.00 O HETATM 25 CB HYP A 2 -6.670 4.263 -3.432 1.00 0.00 C HETATM 26 CG HYP A 2 -6.090 4.746 -4.744 1.00 0.00 C HETATM 27 CD HYP A 2 -5.063 5.660 -4.182 1.00 0.00 C HETATM 28 OD1 HYP A 2 -7.049 5.401 -5.570 1.00 0.00 O HETATM 0 HD23 HYP A 2 -4.695 6.354 -4.938 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -4.201 5.106 -3.811 1.00 0.00 H new HETATM 0 HG HYP A 2 -5.719 3.977 -5.421 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -6.620 5.693 -6.401 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -6.044 3.479 -3.006 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -7.658 3.831 -3.590 1.00 0.00 H new HETATM 0 HA HYP A 2 -7.735 5.948 -2.345 1.00 0.00 H new HETATM 36 N HYP A 3 -7.081 4.000 -0.384 1.00 0.00 N HETATM 37 CA HYP A 3 -6.406 3.145 0.624 1.00 0.00 C HETATM 38 C HYP A 3 -5.125 2.504 0.063 1.00 0.00 C HETATM 39 O HYP A 3 -5.198 1.901 -1.018 1.00 0.00 O HETATM 40 CB HYP A 3 -7.452 2.066 0.930 1.00 0.00 C HETATM 41 CG HYP A 3 -8.791 2.684 0.495 1.00 0.00 C HETATM 42 CD HYP A 3 -8.433 3.541 -0.739 1.00 0.00 C HETATM 43 OD1 HYP A 3 -9.321 3.501 1.537 1.00 0.00 O HETATM 0 HD23 HYP A 3 -9.126 4.371 -0.879 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -8.442 2.959 -1.661 1.00 0.00 H new HETATM 0 HG HYP A 3 -9.548 1.932 0.273 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -10.172 3.890 1.247 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.244 1.147 0.383 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -7.459 1.811 1.990 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.090 3.710 1.501 1.00 0.00 H new ATOM 51 N CYS A 4 -3.966 2.636 0.741 1.00 0.00 N ATOM 52 CA CYS A 4 -2.763 1.966 0.213 1.00 0.00 C ATOM 53 C CYS A 4 -2.755 0.441 0.395 1.00 0.00 C ATOM 54 O CYS A 4 -2.290 -0.229 -0.536 1.00 0.00 O ATOM 55 CB CYS A 4 -1.440 2.517 0.695 1.00 0.00 C ATOM 56 SG CYS A 4 -0.297 1.782 -0.490 1.00 0.00 S ATOM 0 H CYS A 4 -3.839 3.167 1.603 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.849 2.199 -0.848 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.415 3.606 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.219 2.217 1.719 1.00 0.00 H new ATOM 61 N CYS A 5 -3.275 -0.121 1.517 1.00 0.00 N ATOM 62 CA CYS A 5 -3.518 -1.557 1.562 1.00 0.00 C ATOM 63 C CYS A 5 -4.932 -1.772 1.004 1.00 0.00 C ATOM 64 O CYS A 5 -5.945 -1.724 1.715 1.00 0.00 O ATOM 65 CB CYS A 5 -3.375 -2.100 2.978 1.00 0.00 C ATOM 66 SG CYS A 5 -1.903 -1.475 3.809 1.00 0.00 S ATOM 0 H CYS A 5 -3.521 0.389 2.365 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.784 -2.101 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.258 -1.831 3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.335 -3.189 2.944 1.00 0.00 H new ATOM 71 N LEU A 6 -4.962 -1.914 -0.322 1.00 0.00 N ATOM 72 CA LEU A 6 -6.193 -2.094 -1.061 1.00 0.00 C ATOM 73 C LEU A 6 -6.159 -3.574 -1.421 1.00 0.00 C ATOM 74 O LEU A 6 -5.185 -4.132 -1.940 1.00 0.00 O ATOM 75 CB LEU A 6 -6.196 -1.265 -2.341 1.00 0.00 C ATOM 76 CG LEU A 6 -7.512 -1.176 -3.096 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.655 -0.490 -2.330 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.315 -0.602 -4.493 1.00 0.00 C ATOM 0 H LEU A 6 -4.126 -1.906 -0.907 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.071 -1.788 -0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.879 -0.253 -2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.445 -1.677 -3.015 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.851 -2.206 -3.201 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.551 -0.475 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.859 -1.040 -1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.366 0.532 -2.084 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.276 -0.552 -5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.891 0.400 -4.418 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.636 -1.242 -5.057 1.00 0.00 H new ATOM 90 N TYR A 7 -7.276 -4.186 -1.096 1.00 0.00 N ATOM 91 CA TYR A 7 -7.438 -5.655 -1.114 1.00 0.00 C ATOM 92 C TYR A 7 -6.485 -6.459 -0.129 1.00 0.00 C ATOM 93 O TYR A 7 -6.132 -7.623 -0.341 1.00 0.00 O ATOM 94 CB TYR A 7 -7.316 -6.139 -2.577 1.00 0.00 C ATOM 95 CG TYR A 7 -7.955 -5.407 -3.796 1.00 0.00 C ATOM 96 CD1 TYR A 7 -9.159 -4.698 -3.706 1.00 0.00 C ATOM 97 CD2 TYR A 7 -7.189 -5.289 -4.966 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.573 -3.872 -4.749 1.00 0.00 C ATOM 99 CE2 TYR A 7 -7.604 -4.465 -6.008 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.798 -3.760 -5.900 1.00 0.00 C ATOM 101 OH TYR A 7 -9.180 -2.906 -6.902 1.00 0.00 O ATOM 0 H TYR A 7 -8.117 -3.688 -0.806 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.430 -5.875 -0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.248 -6.204 -2.787 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.707 -7.156 -2.594 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.771 -4.792 -2.821 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -6.267 -5.844 -5.059 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.496 -3.318 -4.664 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -7.000 -4.373 -6.899 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.529 -2.947 -7.633 1.00 0.00 H new ATOM 111 N GLY A 8 -6.073 -5.752 0.927 1.00 0.00 N ATOM 112 CA GLY A 8 -4.933 -6.051 1.790 1.00 0.00 C ATOM 113 C GLY A 8 -3.513 -5.590 1.446 1.00 0.00 C ATOM 114 O GLY A 8 -2.695 -5.556 2.370 1.00 0.00 O ATOM 0 H GLY A 8 -6.559 -4.903 1.218 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.167 -5.642 2.773 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.895 -7.135 1.896 1.00 0.00 H new ATOM 118 N LYS A 9 -3.161 -5.359 0.171 1.00 0.00 N ATOM 119 CA LYS A 9 -1.771 -5.542 -0.286 1.00 0.00 C ATOM 120 C LYS A 9 -1.129 -4.198 -0.681 1.00 0.00 C ATOM 121 O LYS A 9 -1.730 -3.139 -0.856 1.00 0.00 O ATOM 122 CB LYS A 9 -1.760 -6.595 -1.443 1.00 0.00 C ATOM 123 CG LYS A 9 -2.303 -8.011 -1.128 1.00 0.00 C ATOM 124 CD LYS A 9 -2.443 -8.893 -2.383 1.00 0.00 C ATOM 125 CE LYS A 9 -3.040 -10.289 -2.041 1.00 0.00 C ATOM 126 NZ LYS A 9 -3.172 -11.110 -3.258 1.00 0.00 N ATOM 0 H LYS A 9 -3.808 -5.049 -0.554 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.155 -5.925 0.528 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.340 -6.189 -2.272 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.733 -6.699 -1.793 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.636 -8.501 -0.419 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.275 -7.922 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.082 -8.392 -3.110 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.466 -9.019 -2.850 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.399 -10.798 -1.321 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.016 -10.168 -1.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.572 -12.037 -3.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.802 -10.631 -3.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.236 -11.242 -3.691 1.00 0.00 H new ATOM 140 N CYS A 10 0.183 -4.332 -0.730 1.00 0.00 N ATOM 141 CA CYS A 10 1.147 -3.226 -0.643 1.00 0.00 C ATOM 142 C CYS A 10 1.501 -2.638 -2.016 1.00 0.00 C ATOM 143 O CYS A 10 2.370 -3.119 -2.751 1.00 0.00 O ATOM 144 CB CYS A 10 2.311 -3.788 0.146 1.00 0.00 C ATOM 145 SG CYS A 10 3.821 -2.807 -0.081 1.00 0.00 S ATOM 0 H CYS A 10 0.633 -5.241 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 10 0.742 -2.352 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.052 -3.816 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.496 -4.816 -0.164 1.00 0.00 H new ATOM 150 N ARG A 11 0.750 -1.583 -2.324 1.00 0.00 N ATOM 151 CA ARG A 11 0.644 -1.057 -3.693 1.00 0.00 C ATOM 152 C ARG A 11 1.533 0.176 -3.886 1.00 0.00 C ATOM 153 O ARG A 11 1.776 0.977 -2.974 1.00 0.00 O ATOM 154 CB ARG A 11 -0.844 -0.740 -3.846 1.00 0.00 C ATOM 155 CG ARG A 11 -1.581 -2.092 -3.927 1.00 0.00 C ATOM 156 CD ARG A 11 -3.050 -2.039 -3.549 1.00 0.00 C ATOM 157 NE ARG A 11 -3.791 -2.590 -4.674 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.821 -3.879 -5.072 1.00 0.00 C ATOM 159 NH1 ARG A 11 -3.561 -4.907 -4.276 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.103 -4.128 -6.337 1.00 0.00 N ATOM 0 H ARG A 11 0.198 -1.067 -1.639 1.00 0.00 H new ATOM 0 HA ARG A 11 0.989 -1.760 -4.451 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.203 -0.154 -3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.023 -0.148 -4.743 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.495 -2.476 -4.943 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.077 -2.804 -3.273 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.237 -2.615 -2.643 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.361 -1.014 -3.346 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.347 -1.932 -5.220 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.320 -4.747 -3.298 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.602 -5.858 -4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.290 -3.358 -6.979 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.134 -5.091 -6.673 1.00 0.00 H new ATOM 174 N ARG A 12 1.977 0.301 -5.138 1.00 0.00 N ATOM 175 CA ARG A 12 2.883 1.385 -5.586 1.00 0.00 C ATOM 176 C ARG A 12 2.164 2.709 -5.988 1.00 0.00 C ATOM 177 O ARG A 12 2.343 3.271 -7.073 1.00 0.00 O ATOM 178 CB ARG A 12 3.900 0.845 -6.641 1.00 0.00 C ATOM 179 CG ARG A 12 3.320 0.368 -8.003 1.00 0.00 C ATOM 180 CD ARG A 12 4.349 -0.115 -9.055 1.00 0.00 C ATOM 181 NE ARG A 12 3.590 -0.439 -10.284 1.00 0.00 N ATOM 182 CZ ARG A 12 4.138 -0.659 -11.494 1.00 0.00 C ATOM 183 NH1 ARG A 12 5.445 -0.584 -11.744 1.00 0.00 N ATOM 184 NH2 ARG A 12 3.332 -0.967 -12.494 1.00 0.00 N ATOM 0 H ARG A 12 1.722 -0.347 -5.883 1.00 0.00 H new ATOM 0 HA ARG A 12 3.462 1.699 -4.718 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.630 1.630 -6.840 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.442 0.012 -6.193 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.620 -0.445 -7.811 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.746 1.187 -8.436 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.091 0.659 -9.252 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.889 -0.990 -8.693 1.00 0.00 H new ATOM 0 HE ARG A 12 2.575 -0.500 -10.208 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.095 -0.348 -10.994 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.795 -0.763 -12.685 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.326 -1.032 -12.337 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.715 -1.140 -13.423 1.00 0.00 H new ATOM 198 N TYR A 13 1.382 3.213 -5.028 1.00 0.00 N ATOM 199 CA TYR A 13 0.747 4.531 -5.062 1.00 0.00 C ATOM 200 C TYR A 13 1.664 5.597 -4.360 1.00 0.00 C ATOM 201 O TYR A 13 2.572 5.215 -3.608 1.00 0.00 O ATOM 202 CB TYR A 13 -0.633 4.422 -4.365 1.00 0.00 C ATOM 203 CG TYR A 13 -1.700 3.372 -4.789 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.839 2.934 -6.112 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.532 2.814 -3.806 1.00 0.00 C ATOM 206 CE1 TYR A 13 -2.791 1.975 -6.446 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.487 1.859 -4.141 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.616 1.441 -5.461 1.00 0.00 C ATOM 209 OH TYR A 13 -4.538 0.485 -5.792 1.00 0.00 O ATOM 0 H TYR A 13 1.167 2.695 -4.176 1.00 0.00 H new ATOM 0 HA TYR A 13 0.605 4.859 -6.092 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.436 4.257 -3.306 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.105 5.400 -4.453 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.201 3.344 -6.881 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.430 3.129 -2.778 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.889 1.645 -7.470 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.127 1.443 -3.377 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.208 -0.038 -6.552 1.00 0.00 H new HETATM 219 N HYP A 14 1.486 6.937 -4.556 1.00 0.00 N HETATM 220 CA HYP A 14 2.550 7.923 -4.255 1.00 0.00 C HETATM 221 C HYP A 14 2.697 8.222 -2.736 1.00 0.00 C HETATM 222 O HYP A 14 1.851 8.880 -2.122 1.00 0.00 O HETATM 223 CB HYP A 14 2.182 9.173 -5.075 1.00 0.00 C HETATM 224 CG HYP A 14 0.721 8.985 -5.449 1.00 0.00 C HETATM 225 CD HYP A 14 0.496 7.493 -5.486 1.00 0.00 C HETATM 226 OD1 HYP A 14 0.368 9.623 -6.669 1.00 0.00 O HETATM 0 HD23 HYP A 14 0.634 7.098 -6.492 1.00 0.00 H new HETATM 0 HD22 HYP A 14 -0.519 7.239 -5.180 1.00 0.00 H new HETATM 0 HG HYP A 14 0.072 9.464 -4.716 1.00 0.00 H new HETATM 0 HD1 HYP A 14 -0.581 9.466 -6.858 1.00 0.00 H new HETATM 0 HB3 HYP A 14 2.326 10.083 -4.493 1.00 0.00 H new HETATM 0 HB2 HYP A 14 2.808 9.260 -5.963 1.00 0.00 H new HETATM 0 HA HYP A 14 3.532 7.538 -4.529 1.00 0.00 H new ATOM 234 N GLY A 15 3.794 7.709 -2.169 1.00 0.00 N ATOM 235 CA GLY A 15 4.076 7.821 -0.715 1.00 0.00 C ATOM 236 C GLY A 15 3.577 6.662 0.192 1.00 0.00 C ATOM 237 O GLY A 15 3.331 6.887 1.380 1.00 0.00 O ATOM 0 H GLY A 15 4.512 7.207 -2.691 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.154 7.912 -0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.632 8.749 -0.354 1.00 0.00 H new ATOM 241 N CYS A 16 3.462 5.438 -0.354 1.00 0.00 N ATOM 242 CA CYS A 16 3.110 4.203 0.366 1.00 0.00 C ATOM 243 C CYS A 16 4.284 3.188 0.578 1.00 0.00 C ATOM 244 O CYS A 16 4.067 2.089 1.098 1.00 0.00 O ATOM 245 CB CYS A 16 2.028 3.585 -0.526 1.00 0.00 C ATOM 246 SG CYS A 16 1.531 2.008 0.120 1.00 0.00 S ATOM 0 H CYS A 16 3.618 5.277 -1.349 1.00 0.00 H new ATOM 0 HA CYS A 16 2.802 4.434 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.167 4.251 -0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.406 3.468 -1.541 1.00 0.00 H new ATOM 251 N SER A 17 5.547 3.578 0.320 1.00 0.00 N ATOM 252 CA SER A 17 6.720 3.049 1.089 1.00 0.00 C ATOM 253 C SER A 17 6.612 3.097 2.662 1.00 0.00 C ATOM 254 O SER A 17 7.278 2.310 3.338 1.00 0.00 O ATOM 255 CB SER A 17 7.984 3.784 0.590 1.00 0.00 C ATOM 256 OG SER A 17 9.167 3.180 1.102 1.00 0.00 O ATOM 0 H SER A 17 5.793 4.251 -0.406 1.00 0.00 H new ATOM 0 HA SER A 17 6.761 1.978 0.888 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.009 3.772 -0.500 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.945 4.829 0.896 1.00 0.00 H new ATOM 0 HG SER A 17 9.952 3.664 0.769 1.00 0.00 H new ATOM 262 N SER A 18 5.759 3.990 3.209 1.00 0.00 N ATOM 263 CA SER A 18 5.290 3.989 4.609 1.00 0.00 C ATOM 264 C SER A 18 3.792 3.631 4.835 1.00 0.00 C ATOM 265 O SER A 18 3.234 3.971 5.885 1.00 0.00 O ATOM 266 CB SER A 18 5.680 5.363 5.185 1.00 0.00 C ATOM 267 OG SER A 18 4.836 6.413 4.716 1.00 0.00 O ATOM 0 H SER A 18 5.365 4.759 2.667 1.00 0.00 H new ATOM 0 HA SER A 18 5.774 3.169 5.140 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.634 5.323 6.273 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.713 5.585 4.918 1.00 0.00 H new ATOM 0 HG SER A 18 5.122 7.263 5.110 1.00 0.00 H new ATOM 273 N ALA A 19 3.182 2.814 3.950 1.00 0.00 N ATOM 274 CA ALA A 19 2.124 1.872 4.354 1.00 0.00 C ATOM 275 C ALA A 19 2.693 0.727 5.221 1.00 0.00 C ATOM 276 O ALA A 19 3.884 0.398 5.232 1.00 0.00 O ATOM 277 CB ALA A 19 1.370 1.318 3.140 1.00 0.00 C ATOM 0 H ALA A 19 3.405 2.790 2.955 1.00 0.00 H new ATOM 0 HA ALA A 19 1.410 2.428 4.961 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.597 0.627 3.476 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.909 2.140 2.592 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.067 0.793 2.487 1.00 0.00 H new ATOM 283 N SER A 20 1.774 0.170 5.989 1.00 0.00 N ATOM 284 CA SER A 20 2.066 -0.888 6.955 1.00 0.00 C ATOM 285 C SER A 20 2.021 -2.364 6.461 1.00 0.00 C ATOM 286 O SER A 20 2.858 -3.170 6.868 1.00 0.00 O ATOM 287 CB SER A 20 1.105 -0.631 8.094 1.00 0.00 C ATOM 288 OG SER A 20 -0.277 -0.775 7.768 1.00 0.00 O ATOM 0 H SER A 20 0.790 0.439 5.963 1.00 0.00 H new ATOM 0 HA SER A 20 3.119 -0.822 7.229 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.342 -1.314 8.910 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.270 0.380 8.467 1.00 0.00 H new ATOM 0 HG SER A 20 -0.821 -0.592 8.562 1.00 0.00 H new ATOM 294 N CYS A 21 1.082 -2.708 5.562 1.00 0.00 N ATOM 295 CA CYS A 21 1.231 -3.893 4.645 1.00 0.00 C ATOM 296 C CYS A 21 2.544 -3.998 3.774 1.00 0.00 C ATOM 297 O CYS A 21 2.969 -5.093 3.397 1.00 0.00 O ATOM 298 CB CYS A 21 -0.020 -3.936 3.743 1.00 0.00 C ATOM 299 SG CYS A 21 -0.322 -2.346 2.937 1.00 0.00 S ATOM 0 H CYS A 21 0.209 -2.196 5.437 1.00 0.00 H new ATOM 0 HA CYS A 21 1.329 -4.757 5.303 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.105 -4.710 2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.889 -4.212 4.340 1.00 0.00 H new ATOM 304 N CYS A 22 3.183 -2.847 3.528 1.00 0.00 N ATOM 305 CA CYS A 22 4.544 -2.673 2.975 1.00 0.00 C ATOM 306 C CYS A 22 5.758 -3.019 3.882 1.00 0.00 C ATOM 307 O CYS A 22 6.823 -3.396 3.386 1.00 0.00 O ATOM 308 CB CYS A 22 4.563 -1.199 2.493 1.00 0.00 C ATOM 309 SG CYS A 22 3.768 -1.054 0.878 1.00 0.00 S ATOM 0 H CYS A 22 2.738 -1.949 3.721 1.00 0.00 H new ATOM 0 HA CYS A 22 4.698 -3.414 2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.049 -0.567 3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.591 -0.843 2.432 1.00 0.00 H new ATOM 314 N GLN A 23 5.557 -2.937 5.191 1.00 0.00 N ATOM 315 CA GLN A 23 6.506 -3.343 6.232 1.00 0.00 C ATOM 316 C GLN A 23 6.667 -4.869 6.528 1.00 0.00 C ATOM 317 O GLN A 23 7.750 -5.292 6.941 1.00 0.00 O ATOM 318 CB GLN A 23 6.051 -2.570 7.486 1.00 0.00 C ATOM 319 CG GLN A 23 6.097 -1.010 7.509 1.00 0.00 C ATOM 320 CD GLN A 23 7.291 -0.330 6.795 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.442 -0.739 6.955 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.062 0.664 5.940 1.00 0.00 N ATOM 0 H GLN A 23 4.688 -2.569 5.579 1.00 0.00 H new ATOM 0 HA GLN A 23 7.511 -3.106 5.882 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.022 -2.866 7.692 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.657 -2.923 8.320 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.177 -0.638 7.059 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.096 -0.687 8.550 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.112 1.009 5.801 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.836 1.081 5.423 1.00 0.00 H new ATOM 331 N ARG A 24 5.586 -5.660 6.418 1.00 0.00 N ATOM 332 CA ARG A 24 5.436 -6.962 7.101 1.00 0.00 C ATOM 333 C ARG A 24 4.375 -7.781 6.331 1.00 0.00 C ATOM 334 O ARG A 24 3.541 -7.276 5.571 1.00 0.00 O ATOM 335 CB ARG A 24 4.945 -6.677 8.561 1.00 0.00 C ATOM 336 CG ARG A 24 5.394 -7.686 9.645 1.00 0.00 C ATOM 337 CD ARG A 24 6.910 -7.711 9.947 1.00 0.00 C ATOM 338 NE ARG A 24 7.408 -6.416 10.482 1.00 0.00 N ATOM 339 CZ ARG A 24 8.658 -5.941 10.314 1.00 0.00 C ATOM 340 NH1 ARG A 24 9.629 -6.600 9.683 1.00 0.00 N ATOM 341 NH2 ARG A 24 8.938 -4.748 10.804 1.00 0.00 N ATOM 0 H ARG A 24 4.779 -5.412 5.845 1.00 0.00 H new ATOM 0 HA ARG A 24 6.373 -7.518 7.130 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.293 -5.686 8.851 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.856 -6.644 8.555 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.861 -7.460 10.569 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.087 -8.685 9.336 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.120 -8.502 10.667 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.454 -7.957 9.035 1.00 0.00 H new ATOM 0 HE ARG A 24 6.754 -5.844 11.017 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.447 -7.524 9.291 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.554 -6.180 9.592 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.218 -4.215 11.292 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.874 -4.359 10.694 1.00 0.00 H new HETATM 355 N NH2 A 25 4.263 -9.072 6.564 1.00 0.00 N TER 358 NH2 A 25