USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 180 hydrogens (21 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 6 HYP H : A 6 HYP N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 7 HYP H : A 7 HYP N : A 6 HYP C :(H bumps) USER MOD NoAdj-H: A 17 HYP H : A 17 HYP N : A 16 LYS C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -140:sc= -0.363 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -119:sc= -1.05 (180deg=-1.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HYP OD1 : rot 162:sc= 0.371 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.475 -6.621 -12.553 1.00 0.00 N ATOM 2 CA ARG A 1 3.570 -5.588 -13.130 1.00 0.00 C ATOM 3 C ARG A 1 2.133 -6.077 -12.932 1.00 0.00 C ATOM 4 O ARG A 1 1.751 -7.109 -13.451 1.00 0.00 O ATOM 5 CB ARG A 1 3.862 -5.400 -14.642 1.00 0.00 C ATOM 6 CG ARG A 1 3.511 -3.951 -15.067 1.00 0.00 C ATOM 7 CD ARG A 1 4.630 -2.973 -14.634 1.00 0.00 C ATOM 8 NE ARG A 1 4.142 -2.163 -13.477 1.00 0.00 N ATOM 9 CZ ARG A 1 4.867 -1.172 -13.031 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.954 -1.432 -12.357 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.481 0.049 -13.275 1.00 0.00 N ATOM 0 H1 ARG A 1 5.464 -6.321 -12.670 1.00 0.00 H new ATOM 0 H2 ARG A 1 4.267 -6.739 -11.541 1.00 0.00 H new ATOM 0 H3 ARG A 1 4.327 -7.526 -13.044 1.00 0.00 H new ATOM 0 HA ARG A 1 3.724 -4.628 -12.637 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.913 -5.605 -14.847 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.278 -6.112 -15.226 1.00 0.00 H new ATOM 0 HG2 ARG A 1 3.378 -3.905 -16.148 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.565 -3.653 -14.616 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.527 -3.526 -14.356 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.902 -2.320 -15.463 1.00 0.00 H new ATOM 0 HE ARG A 1 3.248 -2.383 -13.038 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.228 -2.399 -12.184 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.530 -0.668 -12.003 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.626 0.217 -13.806 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.034 0.836 -12.935 1.00 0.00 H new ATOM 27 N ASP A 2 1.382 -5.316 -12.176 1.00 0.00 N ATOM 28 CA ASP A 2 -0.041 -5.665 -11.891 1.00 0.00 C ATOM 29 C ASP A 2 -0.917 -4.406 -11.891 1.00 0.00 C ATOM 30 O ASP A 2 -0.469 -3.330 -12.239 1.00 0.00 O ATOM 31 CB ASP A 2 -0.100 -6.357 -10.517 1.00 0.00 C ATOM 32 CG ASP A 2 0.637 -7.707 -10.588 1.00 0.00 C ATOM 33 OD1 ASP A 2 1.850 -7.680 -10.449 1.00 0.00 O ATOM 34 OD2 ASP A 2 -0.057 -8.691 -10.782 1.00 0.00 O ATOM 0 H ASP A 2 1.702 -4.453 -11.737 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.420 -6.332 -12.665 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.356 -5.721 -9.758 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.137 -6.512 -10.221 1.00 0.00 H new ATOM 39 N CYS A 3 -2.147 -4.610 -11.491 1.00 0.00 N ATOM 40 CA CYS A 3 -3.160 -3.515 -11.421 1.00 0.00 C ATOM 41 C CYS A 3 -3.952 -3.635 -10.114 1.00 0.00 C ATOM 42 O CYS A 3 -4.192 -2.655 -9.435 1.00 0.00 O ATOM 43 CB CYS A 3 -4.128 -3.642 -12.603 1.00 0.00 C ATOM 44 SG CYS A 3 -3.757 -2.831 -14.176 1.00 0.00 S ATOM 0 H CYS A 3 -2.501 -5.522 -11.201 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.653 -2.551 -11.458 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.249 -4.706 -12.809 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.097 -3.270 -12.269 1.00 0.00 H new ATOM 49 N CYS A 4 -4.328 -4.854 -9.822 1.00 0.00 N ATOM 50 CA CYS A 4 -5.113 -5.162 -8.594 1.00 0.00 C ATOM 51 C CYS A 4 -4.284 -5.763 -7.448 1.00 0.00 C ATOM 52 O CYS A 4 -4.811 -5.984 -6.373 1.00 0.00 O ATOM 53 CB CYS A 4 -6.229 -6.118 -9.010 1.00 0.00 C ATOM 54 SG CYS A 4 -7.066 -5.818 -10.589 1.00 0.00 S ATOM 0 H CYS A 4 -4.117 -5.667 -10.400 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.500 -4.227 -8.189 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.812 -7.125 -9.040 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.985 -6.109 -8.225 1.00 0.00 H new ATOM 59 N THR A 5 -3.021 -6.013 -7.691 1.00 0.00 N ATOM 60 CA THR A 5 -2.151 -6.598 -6.621 1.00 0.00 C ATOM 61 C THR A 5 -2.058 -5.590 -5.450 1.00 0.00 C ATOM 62 O THR A 5 -1.644 -4.470 -5.676 1.00 0.00 O ATOM 63 CB THR A 5 -0.756 -6.869 -7.215 1.00 0.00 C ATOM 64 OG1 THR A 5 -0.977 -7.937 -8.125 1.00 0.00 O ATOM 65 CG2 THR A 5 0.217 -7.463 -6.176 1.00 0.00 C ATOM 0 H THR A 5 -2.555 -5.838 -8.581 1.00 0.00 H new ATOM 0 HA THR A 5 -2.567 -7.534 -6.250 1.00 0.00 H new ATOM 0 HB THR A 5 -0.342 -5.945 -7.618 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.232 -8.571 -8.072 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.187 -7.636 -6.643 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.333 -6.766 -5.346 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.180 -8.407 -5.804 1.00 0.00 H new HETATM 73 N HYP A 6 -2.434 -5.990 -4.250 1.00 0.00 N HETATM 74 CA HYP A 6 -2.522 -5.050 -3.097 1.00 0.00 C HETATM 75 C HYP A 6 -1.162 -4.375 -2.796 1.00 0.00 C HETATM 76 O HYP A 6 -0.154 -5.053 -2.813 1.00 0.00 O HETATM 77 CB HYP A 6 -3.012 -5.875 -1.900 1.00 0.00 C HETATM 78 CG HYP A 6 -3.177 -7.336 -2.404 1.00 0.00 C HETATM 79 CD HYP A 6 -2.808 -7.389 -3.901 1.00 0.00 C HETATM 80 OD1 HYP A 6 -4.574 -7.590 -2.356 1.00 0.00 O HETATM 0 HD23 HYP A 6 -3.648 -7.736 -4.503 1.00 0.00 H new HETATM 0 HD22 HYP A 6 -1.981 -8.076 -4.081 1.00 0.00 H new HETATM 0 HG HYP A 6 -2.569 -8.028 -1.821 1.00 0.00 H new HETATM 0 HD1 HYP A 6 -4.751 -8.503 -2.665 1.00 0.00 H new HETATM 0 HB3 HYP A 6 -2.297 -5.827 -1.078 1.00 0.00 H new HETATM 0 HB2 HYP A 6 -3.958 -5.486 -1.523 1.00 0.00 H new HETATM 0 HA HYP A 6 -3.210 -4.235 -3.321 1.00 0.00 H new HETATM 88 N HYP A 7 -1.151 -3.083 -2.532 1.00 0.00 N HETATM 89 CA HYP A 7 -2.319 -2.166 -2.666 1.00 0.00 C HETATM 90 C HYP A 7 -2.685 -1.971 -4.150 1.00 0.00 C HETATM 91 O HYP A 7 -1.805 -1.824 -4.976 1.00 0.00 O HETATM 92 CB HYP A 7 -1.900 -0.847 -1.998 1.00 0.00 C HETATM 93 CG HYP A 7 -0.416 -1.030 -1.560 1.00 0.00 C HETATM 94 CD HYP A 7 0.078 -2.396 -2.053 1.00 0.00 C HETATM 95 OD1 HYP A 7 -0.457 -1.140 -0.143 1.00 0.00 O HETATM 0 HD23 HYP A 7 0.560 -2.957 -1.252 1.00 0.00 H new HETATM 0 HD22 HYP A 7 0.811 -2.289 -2.853 1.00 0.00 H new HETATM 0 HG HYP A 7 0.211 -0.221 -1.935 1.00 0.00 H new HETATM 0 HD1 HYP A 7 0.452 -1.260 0.202 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -2.001 -0.011 -2.691 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -2.534 -0.627 -1.139 1.00 0.00 H new HETATM 0 HA HYP A 7 -3.212 -2.569 -2.188 1.00 0.00 H new ATOM 103 N ARG A 8 -3.966 -1.978 -4.435 1.00 0.00 N ATOM 104 CA ARG A 8 -4.452 -1.797 -5.840 1.00 0.00 C ATOM 105 C ARG A 8 -3.858 -0.522 -6.458 1.00 0.00 C ATOM 106 O ARG A 8 -3.974 0.548 -5.888 1.00 0.00 O ATOM 107 CB ARG A 8 -5.991 -1.691 -5.841 1.00 0.00 C ATOM 108 CG ARG A 8 -6.657 -3.089 -5.764 1.00 0.00 C ATOM 109 CD ARG A 8 -7.890 -3.138 -6.710 1.00 0.00 C ATOM 110 NE ARG A 8 -9.002 -3.871 -6.032 1.00 0.00 N ATOM 111 CZ ARG A 8 -9.663 -3.302 -5.057 1.00 0.00 C ATOM 112 NH1 ARG A 8 -10.310 -2.193 -5.288 1.00 0.00 N ATOM 113 NH2 ARG A 8 -9.654 -3.864 -3.880 1.00 0.00 N ATOM 0 H ARG A 8 -4.705 -2.103 -3.743 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.135 -2.656 -6.431 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.316 -1.085 -4.995 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.321 -1.179 -6.745 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.940 -3.860 -6.046 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.964 -3.300 -4.740 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.208 -2.127 -6.965 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.627 -3.635 -7.644 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.246 -4.816 -6.330 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.297 -1.779 -6.220 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.829 -1.739 -4.536 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.138 -4.731 -3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.163 -3.436 -3.107 1.00 0.00 H new ATOM 127 N LYS A 9 -3.240 -0.675 -7.602 1.00 0.00 N ATOM 128 CA LYS A 9 -2.624 0.495 -8.295 1.00 0.00 C ATOM 129 C LYS A 9 -3.732 1.265 -9.030 1.00 0.00 C ATOM 130 O LYS A 9 -3.972 2.423 -8.747 1.00 0.00 O ATOM 131 CB LYS A 9 -1.560 -0.034 -9.284 1.00 0.00 C ATOM 132 CG LYS A 9 -0.799 1.152 -9.915 1.00 0.00 C ATOM 133 CD LYS A 9 0.260 0.626 -10.904 1.00 0.00 C ATOM 134 CE LYS A 9 1.017 1.821 -11.516 1.00 0.00 C ATOM 135 NZ LYS A 9 2.319 1.363 -12.076 1.00 0.00 N ATOM 0 H LYS A 9 -3.136 -1.566 -8.088 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.142 1.170 -7.588 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.862 -0.691 -8.765 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.038 -0.628 -10.063 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.497 1.810 -10.432 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.320 1.744 -9.136 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.956 -0.037 -10.391 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.217 0.041 -11.690 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.415 2.281 -12.300 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.186 2.583 -10.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.098 1.849 -11.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.413 0.336 -11.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.357 1.584 -13.092 1.00 0.00 H new ATOM 149 N CYS A 10 -4.363 0.575 -9.947 1.00 0.00 N ATOM 150 CA CYS A 10 -5.476 1.147 -10.774 1.00 0.00 C ATOM 151 C CYS A 10 -5.160 2.522 -11.403 1.00 0.00 C ATOM 152 O CYS A 10 -6.051 3.275 -11.748 1.00 0.00 O ATOM 153 CB CYS A 10 -6.734 1.235 -9.878 1.00 0.00 C ATOM 154 SG CYS A 10 -7.406 -0.336 -9.280 1.00 0.00 S ATOM 0 H CYS A 10 -4.145 -0.397 -10.165 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.633 0.483 -11.624 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.496 1.856 -9.014 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.516 1.751 -10.436 1.00 0.00 H new ATOM 159 N LYS A 11 -3.887 2.797 -11.532 1.00 0.00 N ATOM 160 CA LYS A 11 -3.418 4.090 -12.125 1.00 0.00 C ATOM 161 C LYS A 11 -3.489 4.023 -13.657 1.00 0.00 C ATOM 162 O LYS A 11 -3.801 4.998 -14.314 1.00 0.00 O ATOM 163 CB LYS A 11 -1.967 4.336 -11.664 1.00 0.00 C ATOM 164 CG LYS A 11 -1.578 5.816 -11.881 1.00 0.00 C ATOM 165 CD LYS A 11 -0.135 6.040 -11.373 1.00 0.00 C ATOM 166 CE LYS A 11 0.207 7.540 -11.425 1.00 0.00 C ATOM 167 NZ LYS A 11 1.606 7.760 -10.962 1.00 0.00 N ATOM 0 H LYS A 11 -3.137 2.168 -11.246 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.055 4.909 -11.793 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.864 4.077 -10.610 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.287 3.689 -12.219 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.648 6.072 -12.938 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.270 6.469 -11.348 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.037 5.670 -10.352 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.568 5.475 -11.985 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.089 7.913 -12.442 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.485 8.101 -10.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.829 8.775 -11.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.706 7.420 -9.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.262 7.238 -11.578 1.00 0.00 H new ATOM 181 N ASP A 12 -3.191 2.855 -14.166 1.00 0.00 N ATOM 182 CA ASP A 12 -3.207 2.613 -15.639 1.00 0.00 C ATOM 183 C ASP A 12 -4.625 2.565 -16.228 1.00 0.00 C ATOM 184 O ASP A 12 -5.550 2.059 -15.623 1.00 0.00 O ATOM 185 CB ASP A 12 -2.484 1.283 -15.909 1.00 0.00 C ATOM 186 CG ASP A 12 -0.962 1.507 -15.896 1.00 0.00 C ATOM 187 OD1 ASP A 12 -0.447 1.717 -14.808 1.00 0.00 O ATOM 188 OD2 ASP A 12 -0.407 1.453 -16.980 1.00 0.00 O ATOM 0 H ASP A 12 -2.931 2.041 -13.609 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.704 3.448 -16.126 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.759 0.548 -15.152 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.793 0.879 -16.873 1.00 0.00 H new ATOM 193 N ARG A 13 -4.739 3.103 -17.418 1.00 0.00 N ATOM 194 CA ARG A 13 -6.054 3.136 -18.137 1.00 0.00 C ATOM 195 C ARG A 13 -6.545 1.706 -18.442 1.00 0.00 C ATOM 196 O ARG A 13 -7.686 1.503 -18.814 1.00 0.00 O ATOM 197 CB ARG A 13 -5.879 3.938 -19.451 1.00 0.00 C ATOM 198 CG ARG A 13 -4.800 3.274 -20.360 1.00 0.00 C ATOM 199 CD ARG A 13 -3.760 4.309 -20.848 1.00 0.00 C ATOM 200 NE ARG A 13 -4.126 4.723 -22.236 1.00 0.00 N ATOM 201 CZ ARG A 13 -4.384 5.974 -22.502 1.00 0.00 C ATOM 202 NH1 ARG A 13 -5.538 6.469 -22.148 1.00 0.00 N ATOM 203 NH2 ARG A 13 -3.476 6.687 -23.113 1.00 0.00 N ATOM 0 H ARG A 13 -3.966 3.527 -17.930 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.802 3.616 -17.506 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.829 3.988 -19.982 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.588 4.963 -19.222 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.295 2.481 -19.808 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.282 2.808 -21.219 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.745 5.174 -20.185 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.759 3.878 -20.832 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.174 4.025 -22.978 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.221 5.880 -21.672 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.757 7.445 -22.348 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.585 6.264 -23.373 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.658 7.667 -23.330 1.00 0.00 H new ATOM 217 N ARG A 14 -5.649 0.764 -18.274 1.00 0.00 N ATOM 218 CA ARG A 14 -5.944 -0.675 -18.519 1.00 0.00 C ATOM 219 C ARG A 14 -6.653 -1.293 -17.299 1.00 0.00 C ATOM 220 O ARG A 14 -7.431 -2.217 -17.444 1.00 0.00 O ATOM 221 CB ARG A 14 -4.614 -1.421 -18.793 1.00 0.00 C ATOM 222 CG ARG A 14 -3.985 -0.953 -20.136 1.00 0.00 C ATOM 223 CD ARG A 14 -2.936 0.159 -19.899 1.00 0.00 C ATOM 224 NE ARG A 14 -1.612 -0.480 -19.625 1.00 0.00 N ATOM 225 CZ ARG A 14 -0.570 -0.156 -20.345 1.00 0.00 C ATOM 226 NH1 ARG A 14 -0.449 -0.651 -21.546 1.00 0.00 N ATOM 227 NH2 ARG A 14 0.318 0.651 -19.833 1.00 0.00 N ATOM 0 H ARG A 14 -4.693 0.945 -17.966 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.604 -0.768 -19.382 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.915 -1.240 -17.976 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.794 -2.495 -18.826 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.516 -1.800 -20.637 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.767 -0.584 -20.799 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.869 0.807 -20.773 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.234 0.786 -19.059 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.522 -1.168 -18.877 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.162 -1.282 -21.912 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.359 -0.407 -22.119 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.191 1.016 -18.889 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.139 0.917 -20.377 1.00 0.00 H new ATOM 241 N CYS A 15 -6.362 -0.762 -16.135 1.00 0.00 N ATOM 242 CA CYS A 15 -6.977 -1.263 -14.868 1.00 0.00 C ATOM 243 C CYS A 15 -8.352 -0.628 -14.610 1.00 0.00 C ATOM 244 O CYS A 15 -9.286 -1.291 -14.205 1.00 0.00 O ATOM 245 CB CYS A 15 -6.080 -0.928 -13.692 1.00 0.00 C ATOM 246 SG CYS A 15 -4.280 -0.906 -13.870 1.00 0.00 S ATOM 0 H CYS A 15 -5.711 0.013 -16.010 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.097 -2.341 -14.975 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.378 0.058 -13.334 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.314 -1.639 -12.899 1.00 0.00 H new ATOM 251 N LYS A 16 -8.414 0.656 -14.853 1.00 0.00 N ATOM 252 CA LYS A 16 -9.678 1.440 -14.656 1.00 0.00 C ATOM 253 C LYS A 16 -10.991 0.733 -15.104 1.00 0.00 C ATOM 254 O LYS A 16 -11.952 0.786 -14.360 1.00 0.00 O ATOM 255 CB LYS A 16 -9.518 2.787 -15.409 1.00 0.00 C ATOM 256 CG LYS A 16 -8.633 3.747 -14.580 1.00 0.00 C ATOM 257 CD LYS A 16 -8.265 4.989 -15.435 1.00 0.00 C ATOM 258 CE LYS A 16 -9.058 6.214 -14.954 1.00 0.00 C ATOM 259 NZ LYS A 16 -8.860 7.344 -15.905 1.00 0.00 N ATOM 0 H LYS A 16 -7.625 1.209 -15.187 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.800 1.569 -13.581 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.069 2.616 -16.387 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.496 3.236 -15.581 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.162 4.058 -13.679 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.727 3.234 -14.257 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.196 5.187 -15.362 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.482 4.795 -16.485 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.117 5.968 -14.881 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.729 6.504 -13.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.398 8.172 -15.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.849 7.584 -15.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.195 7.066 -16.849 1.00 0.00 H new HETATM 273 N HYP A 17 -11.035 0.100 -16.262 1.00 0.00 N HETATM 274 CA HYP A 17 -12.266 -0.580 -16.748 1.00 0.00 C HETATM 275 C HYP A 17 -12.460 -1.926 -16.024 1.00 0.00 C HETATM 276 O HYP A 17 -13.578 -2.360 -15.822 1.00 0.00 O HETATM 277 CB HYP A 17 -12.077 -0.759 -18.261 1.00 0.00 C HETATM 278 CG HYP A 17 -10.579 -0.479 -18.539 1.00 0.00 C HETATM 279 CD HYP A 17 -9.913 -0.029 -17.226 1.00 0.00 C HETATM 280 OD1 HYP A 17 -10.521 0.665 -19.381 1.00 0.00 O HETATM 0 HD23 HYP A 17 -9.388 0.918 -17.352 1.00 0.00 H new HETATM 0 HD22 HYP A 17 -9.178 -0.758 -16.884 1.00 0.00 H new HETATM 0 HG HYP A 17 -10.103 -1.363 -18.964 1.00 0.00 H new HETATM 0 HD1 HYP A 17 -9.620 1.048 -19.351 1.00 0.00 H new HETATM 0 HB3 HYP A 17 -12.350 -1.767 -18.572 1.00 0.00 H new HETATM 0 HB2 HYP A 17 -12.713 -0.071 -18.818 1.00 0.00 H new HETATM 0 HA HYP A 17 -13.165 0.001 -16.542 1.00 0.00 H new ATOM 288 N MET A 18 -11.355 -2.539 -15.664 1.00 0.00 N ATOM 289 CA MET A 18 -11.399 -3.859 -14.953 1.00 0.00 C ATOM 290 C MET A 18 -12.184 -3.784 -13.644 1.00 0.00 C ATOM 291 O MET A 18 -12.055 -2.852 -12.877 1.00 0.00 O ATOM 292 CB MET A 18 -9.969 -4.338 -14.641 1.00 0.00 C ATOM 293 CG MET A 18 -9.308 -4.842 -15.928 1.00 0.00 C ATOM 294 SD MET A 18 -9.373 -6.623 -16.253 1.00 0.00 S ATOM 295 CE MET A 18 -7.909 -7.106 -15.303 1.00 0.00 C ATOM 0 H MET A 18 -10.416 -2.178 -15.834 1.00 0.00 H new ATOM 0 HA MET A 18 -11.903 -4.561 -15.617 1.00 0.00 H new ATOM 0 HB2 MET A 18 -9.385 -3.522 -14.215 1.00 0.00 H new ATOM 0 HB3 MET A 18 -9.995 -5.134 -13.897 1.00 0.00 H new ATOM 0 HG2 MET A 18 -9.773 -4.328 -16.769 1.00 0.00 H new ATOM 0 HG3 MET A 18 -8.261 -4.540 -15.910 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.769 -8.185 -15.374 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.031 -6.599 -15.704 1.00 0.00 H new ATOM 0 HE3 MET A 18 -8.044 -6.826 -14.258 1.00 0.00 H new ATOM 305 N LYS A 19 -12.978 -4.803 -13.448 1.00 0.00 N ATOM 306 CA LYS A 19 -13.846 -4.931 -12.233 1.00 0.00 C ATOM 307 C LYS A 19 -13.171 -4.555 -10.900 1.00 0.00 C ATOM 308 O LYS A 19 -13.724 -3.776 -10.146 1.00 0.00 O ATOM 309 CB LYS A 19 -14.358 -6.394 -12.147 1.00 0.00 C ATOM 310 CG LYS A 19 -15.754 -6.532 -12.815 1.00 0.00 C ATOM 311 CD LYS A 19 -15.614 -6.866 -14.325 1.00 0.00 C ATOM 312 CE LYS A 19 -15.768 -5.592 -15.175 1.00 0.00 C ATOM 313 NZ LYS A 19 -15.691 -5.945 -16.620 1.00 0.00 N ATOM 0 H LYS A 19 -13.065 -5.581 -14.102 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.654 -4.211 -12.362 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.649 -7.061 -12.636 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.418 -6.702 -11.103 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.325 -7.316 -12.316 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.313 -5.604 -12.694 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.642 -7.321 -14.514 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.370 -7.596 -14.614 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.722 -5.111 -14.958 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.985 -4.877 -14.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.795 -5.084 -17.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.771 -6.386 -16.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.453 -6.612 -16.855 1.00 0.00 H new ATOM 327 N CYS A 20 -12.008 -5.114 -10.656 1.00 0.00 N ATOM 328 CA CYS A 20 -11.257 -4.832 -9.387 1.00 0.00 C ATOM 329 C CYS A 20 -11.126 -3.342 -9.026 1.00 0.00 C ATOM 330 O CYS A 20 -11.067 -3.013 -7.858 1.00 0.00 O ATOM 331 CB CYS A 20 -9.843 -5.445 -9.486 1.00 0.00 C ATOM 332 SG CYS A 20 -8.488 -4.449 -10.157 1.00 0.00 S ATOM 0 H CYS A 20 -11.541 -5.762 -11.290 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.848 -5.285 -8.591 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.552 -5.760 -8.484 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.919 -6.346 -10.094 1.00 0.00 H new ATOM 337 N CYS A 21 -11.089 -2.492 -10.021 1.00 0.00 N ATOM 338 CA CYS A 21 -10.964 -1.021 -9.773 1.00 0.00 C ATOM 339 C CYS A 21 -12.360 -0.409 -9.898 1.00 0.00 C ATOM 340 O CYS A 21 -12.761 0.416 -9.101 1.00 0.00 O ATOM 341 CB CYS A 21 -10.014 -0.423 -10.815 1.00 0.00 C ATOM 342 SG CYS A 21 -8.346 -1.121 -10.887 1.00 0.00 S ATOM 0 H CYS A 21 -11.141 -2.756 -11.005 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.562 -0.816 -8.781 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.473 -0.535 -11.798 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.928 0.646 -10.623 1.00 0.00 H new ATOM 347 N ALA A 22 -13.049 -0.851 -10.919 1.00 0.00 N ATOM 348 CA ALA A 22 -14.432 -0.376 -11.207 1.00 0.00 C ATOM 349 C ALA A 22 -15.120 -1.423 -12.105 1.00 0.00 C ATOM 350 O ALA A 22 -14.580 -1.672 -13.172 1.00 0.00 O ATOM 351 CB ALA A 22 -14.358 0.985 -11.923 1.00 0.00 C ATOM 352 OXT ALA A 22 -16.146 -1.923 -11.675 1.00 0.00 O ATOM 0 H ALA A 22 -12.698 -1.541 -11.583 1.00 0.00 H new ATOM 0 HA ALA A 22 -15.003 -0.253 -10.286 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -15.367 1.339 -12.137 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -13.849 1.706 -11.283 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -13.806 0.875 -12.857 1.00 0.00 H new TER 358 ALA A 22