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= 0.28 K(o=0.28,f=-0.97) 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 180: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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.681 9.829 -2.569 1.00 0.00 N ATOM 2 CA HIS A 1 -3.819 8.391 -2.898 1.00 0.00 C ATOM 3 C HIS A 1 -5.156 7.760 -2.427 1.00 0.00 C ATOM 4 O HIS A 1 -5.726 8.184 -1.415 1.00 0.00 O ATOM 5 CB HIS A 1 -2.559 7.570 -2.519 1.00 0.00 C ATOM 6 CG HIS A 1 -2.074 7.474 -1.072 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.480 6.490 -0.185 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.907 8.101 -0.588 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.496 6.594 0.759 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.528 7.553 0.626 1.00 0.00 N ATOM 0 H1 HIS A 1 -2.764 10.178 -2.915 1.00 0.00 H new ATOM 0 H2 HIS A 1 -4.449 10.364 -3.023 1.00 0.00 H new ATOM 0 H3 HIS A 1 -3.733 9.956 -1.538 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.881 8.342 -3.985 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.729 6.550 -2.864 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.732 7.971 -3.105 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -3.285 5.865 -0.225 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -0.382 8.898 -1.094 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.483 5.923 1.605 1.00 0.00 H new HETATM 21 N HYP A 2 -5.648 6.694 -3.125 1.00 0.00 N HETATM 22 CA HYP A 2 -6.660 5.731 -2.602 1.00 0.00 C HETATM 23 C HYP A 2 -6.326 5.082 -1.208 1.00 0.00 C HETATM 24 O HYP A 2 -5.329 5.470 -0.588 1.00 0.00 O HETATM 25 CB HYP A 2 -6.633 4.674 -3.743 1.00 0.00 C HETATM 26 CG HYP A 2 -6.060 5.333 -4.982 1.00 0.00 C HETATM 27 CD HYP A 2 -4.989 6.116 -4.311 1.00 0.00 C HETATM 28 OD1 HYP A 2 -7.009 6.135 -5.680 1.00 0.00 O HETATM 0 HD23 HYP A 2 -4.595 6.894 -4.966 1.00 0.00 H new HETATM 0 HD22 HYP A 2 -4.149 5.481 -4.029 1.00 0.00 H new HETATM 0 HG HYP A 2 -5.730 4.665 -5.777 1.00 0.00 H new HETATM 0 HD1 HYP A 2 -6.583 6.535 -6.467 1.00 0.00 H new HETATM 0 HB3 HYP A 2 -6.026 3.816 -3.453 1.00 0.00 H new HETATM 0 HB2 HYP A 2 -7.638 4.301 -3.940 1.00 0.00 H new HETATM 0 HA HYP A 2 -7.620 6.203 -2.392 1.00 0.00 H new HETATM 36 N HYP A 3 -7.020 4.022 -0.707 1.00 0.00 N HETATM 37 CA HYP A 3 -6.447 3.117 0.320 1.00 0.00 C HETATM 38 C HYP A 3 -5.158 2.427 -0.160 1.00 0.00 C HETATM 39 O HYP A 3 -5.183 1.793 -1.226 1.00 0.00 O HETATM 40 CB HYP A 3 -7.546 2.075 0.550 1.00 0.00 C HETATM 41 CG HYP A 3 -8.832 2.740 0.038 1.00 0.00 C HETATM 42 CD HYP A 3 -8.377 3.633 -1.137 1.00 0.00 C HETATM 43 OD1 HYP A 3 -9.417 3.534 1.068 1.00 0.00 O HETATM 0 HD23 HYP A 3 -9.028 4.497 -1.271 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -8.368 3.092 -2.083 1.00 0.00 H new HETATM 0 HG HYP A 3 -9.582 2.011 -0.268 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -10.235 3.955 0.731 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.336 1.152 0.009 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -7.629 1.814 1.605 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.167 3.664 1.220 1.00 0.00 H new ATOM 51 N CYS A 4 -4.041 2.562 0.580 1.00 0.00 N ATOM 52 CA CYS A 4 -2.804 1.900 0.128 1.00 0.00 C ATOM 53 C CYS A 4 -2.715 0.395 0.444 1.00 0.00 C ATOM 54 O CYS A 4 -2.026 -0.298 -0.312 1.00 0.00 O ATOM 55 CB CYS A 4 -1.539 2.563 0.624 1.00 0.00 C ATOM 56 SG CYS A 4 -0.313 1.877 -0.493 1.00 0.00 S ATOM 0 H CYS A 4 -3.968 3.093 1.447 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.875 2.015 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.592 3.650 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.328 2.318 1.665 1.00 0.00 H new ATOM 61 N CYS A 5 -3.384 -0.140 1.493 1.00 0.00 N ATOM 62 CA CYS A 5 -3.601 -1.578 1.559 1.00 0.00 C ATOM 63 C CYS A 5 -5.014 -1.797 1.001 1.00 0.00 C ATOM 64 O CYS A 5 -6.029 -1.705 1.704 1.00 0.00 O ATOM 65 CB CYS A 5 -3.461 -2.079 2.991 1.00 0.00 C ATOM 66 SG CYS A 5 -2.001 -1.411 3.809 1.00 0.00 S ATOM 0 H CYS A 5 -3.766 0.394 2.274 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.864 -2.138 0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.350 -1.804 3.558 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.408 -3.168 2.989 1.00 0.00 H new ATOM 71 N LEU A 6 -5.041 -2.017 -0.314 1.00 0.00 N ATOM 72 CA LEU A 6 -6.262 -2.335 -1.028 1.00 0.00 C ATOM 73 C LEU A 6 -6.123 -3.827 -1.289 1.00 0.00 C ATOM 74 O LEU A 6 -5.090 -4.346 -1.733 1.00 0.00 O ATOM 75 CB LEU A 6 -6.309 -1.619 -2.374 1.00 0.00 C ATOM 76 CG LEU A 6 -7.630 -1.584 -3.117 1.00 0.00 C ATOM 77 CD1 LEU A 6 -8.780 -0.886 -2.370 1.00 0.00 C ATOM 78 CD2 LEU A 6 -7.437 -1.028 -4.526 1.00 0.00 C ATOM 0 H LEU A 6 -4.212 -1.978 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.154 -2.046 -0.473 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.988 -0.589 -2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.571 -2.086 -3.026 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.957 -2.622 -3.186 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.681 -0.913 -2.983 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.967 -1.400 -1.427 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.508 0.150 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.396 -1.010 -5.045 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.038 -0.015 -4.466 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.739 -1.661 -5.075 1.00 0.00 H new ATOM 90 N TYR A 7 -7.225 -4.492 -1.012 1.00 0.00 N ATOM 91 CA TYR A 7 -7.307 -5.967 -1.003 1.00 0.00 C ATOM 92 C TYR A 7 -6.413 -6.694 0.091 1.00 0.00 C ATOM 93 O TYR A 7 -6.039 -7.865 -0.026 1.00 0.00 O ATOM 94 CB TYR A 7 -6.994 -6.479 -2.430 1.00 0.00 C ATOM 95 CG TYR A 7 -7.498 -5.786 -3.730 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.830 -5.404 -3.904 1.00 0.00 C ATOM 97 CD2 TYR A 7 -6.547 -5.385 -4.685 1.00 0.00 C ATOM 98 CE1 TYR A 7 -9.208 -4.646 -5.011 1.00 0.00 C ATOM 99 CE2 TYR A 7 -6.924 -4.628 -5.788 1.00 0.00 C ATOM 100 CZ TYR A 7 -8.257 -4.266 -5.956 1.00 0.00 C ATOM 101 OH TYR A 7 -8.625 -3.488 -7.023 1.00 0.00 O ATOM 0 H TYR A 7 -8.107 -4.034 -0.782 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.323 -6.227 -0.707 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.908 -6.520 -2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.356 -7.506 -2.472 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -9.572 -5.698 -3.176 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.512 -5.668 -4.560 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -10.240 -4.353 -5.137 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.184 -4.322 -6.513 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.842 -3.313 -7.586 1.00 0.00 H new ATOM 111 N GLY A 8 -6.068 -5.921 1.125 1.00 0.00 N ATOM 112 CA GLY A 8 -4.943 -6.131 2.032 1.00 0.00 C ATOM 113 C GLY A 8 -3.529 -5.662 1.691 1.00 0.00 C ATOM 114 O GLY A 8 -2.726 -5.579 2.626 1.00 0.00 O ATOM 0 H GLY A 8 -6.600 -5.084 1.363 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.210 -5.661 2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.883 -7.204 2.215 1.00 0.00 H new ATOM 118 N LYS A 9 -3.163 -5.480 0.413 1.00 0.00 N ATOM 119 CA LYS A 9 -1.768 -5.657 -0.016 1.00 0.00 C ATOM 120 C LYS A 9 -1.210 -4.330 -0.555 1.00 0.00 C ATOM 121 O LYS A 9 -1.860 -3.309 -0.778 1.00 0.00 O ATOM 122 CB LYS A 9 -1.717 -6.846 -1.036 1.00 0.00 C ATOM 123 CG LYS A 9 -2.192 -8.231 -0.531 1.00 0.00 C ATOM 124 CD LYS A 9 -2.245 -9.295 -1.644 1.00 0.00 C ATOM 125 CE LYS A 9 -2.770 -10.659 -1.108 1.00 0.00 C ATOM 126 NZ LYS A 9 -2.817 -11.658 -2.190 1.00 0.00 N ATOM 0 H LYS A 9 -3.805 -5.214 -0.333 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.118 -5.922 0.818 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.323 -6.576 -1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.690 -6.948 -1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.522 -8.573 0.258 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.182 -8.129 -0.087 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.891 -8.947 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.250 -9.429 -2.068 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.123 -11.014 -0.306 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.765 -10.530 -0.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.170 -12.561 -1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.453 -11.325 -2.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.862 -11.794 -2.579 1.00 0.00 H new ATOM 140 N CYS A 10 0.094 -4.416 -0.686 1.00 0.00 N ATOM 141 CA CYS A 10 0.993 -3.259 -0.765 1.00 0.00 C ATOM 142 C CYS A 10 1.267 -2.866 -2.222 1.00 0.00 C ATOM 143 O CYS A 10 2.198 -3.341 -2.881 1.00 0.00 O ATOM 144 CB CYS A 10 2.197 -3.652 0.065 1.00 0.00 C ATOM 145 SG CYS A 10 3.629 -2.581 -0.240 1.00 0.00 S ATOM 0 H CYS A 10 0.583 -5.309 -0.743 1.00 0.00 H new ATOM 0 HA CYS A 10 0.573 -2.338 -0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.935 -3.611 1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.466 -4.685 -0.157 1.00 0.00 H new ATOM 150 N ARG A 11 0.405 -1.957 -2.683 1.00 0.00 N ATOM 151 CA ARG A 11 0.537 -1.279 -3.969 1.00 0.00 C ATOM 152 C ARG A 11 1.366 0.017 -3.783 1.00 0.00 C ATOM 153 O ARG A 11 1.274 0.737 -2.781 1.00 0.00 O ATOM 154 CB ARG A 11 -0.839 -0.953 -4.554 1.00 0.00 C ATOM 155 CG ARG A 11 -1.955 -0.495 -3.594 1.00 0.00 C ATOM 156 CD ARG A 11 -3.114 -1.454 -3.280 1.00 0.00 C ATOM 157 NE ARG A 11 -3.440 -2.424 -4.345 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.071 -3.712 -4.428 1.00 0.00 C ATOM 159 NH1 ARG A 11 -2.646 -4.436 -3.416 1.00 0.00 N ATOM 160 NH2 ARG A 11 -3.129 -4.291 -5.612 1.00 0.00 N ATOM 0 H ARG A 11 -0.421 -1.667 -2.159 1.00 0.00 H new ATOM 0 HA ARG A 11 1.050 -1.940 -4.668 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.705 -0.173 -5.303 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.195 -1.840 -5.078 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.485 -0.228 -2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.387 0.418 -4.004 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.871 -2.005 -2.372 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.004 -0.863 -3.065 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.015 -2.073 -5.110 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.579 -4.023 -2.486 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.384 -5.411 -3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.446 -3.761 -6.424 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.857 -5.269 -5.716 1.00 0.00 H new ATOM 174 N ARG A 12 2.136 0.301 -4.830 1.00 0.00 N ATOM 175 CA ARG A 12 3.067 1.450 -4.881 1.00 0.00 C ATOM 176 C ARG A 12 2.401 2.707 -5.522 1.00 0.00 C ATOM 177 O ARG A 12 2.801 3.215 -6.574 1.00 0.00 O ATOM 178 CB ARG A 12 4.447 1.086 -5.484 1.00 0.00 C ATOM 179 CG ARG A 12 5.164 -0.160 -4.914 1.00 0.00 C ATOM 180 CD ARG A 12 5.566 0.003 -3.429 1.00 0.00 C ATOM 181 NE ARG A 12 6.094 -1.275 -2.904 1.00 0.00 N ATOM 182 CZ ARG A 12 6.645 -1.430 -1.683 1.00 0.00 C ATOM 183 NH1 ARG A 12 6.842 -0.433 -0.823 1.00 0.00 N ATOM 184 NH2 ARG A 12 7.010 -2.645 -1.316 1.00 0.00 N ATOM 0 H ARG A 12 2.139 -0.260 -5.682 1.00 0.00 H new ATOM 0 HA ARG A 12 3.290 1.727 -3.851 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.318 0.940 -6.556 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.108 1.943 -5.356 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.511 -1.027 -5.015 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.056 -0.362 -5.507 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.319 0.785 -3.331 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.703 0.318 -2.843 1.00 0.00 H new ATOM 0 HE ARG A 12 6.037 -2.096 -3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.570 0.518 -1.073 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.265 -0.620 0.086 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.872 -3.432 -1.950 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.430 -2.796 -0.399 1.00 0.00 H new ATOM 198 N TYR A 13 1.394 3.217 -4.799 1.00 0.00 N ATOM 199 CA TYR A 13 0.830 4.565 -4.971 1.00 0.00 C ATOM 200 C TYR A 13 1.745 5.644 -4.287 1.00 0.00 C ATOM 201 O TYR A 13 2.593 5.278 -3.462 1.00 0.00 O ATOM 202 CB TYR A 13 -0.594 4.595 -4.357 1.00 0.00 C ATOM 203 CG TYR A 13 -1.737 3.701 -4.894 1.00 0.00 C ATOM 204 CD1 TYR A 13 -1.886 3.413 -6.255 1.00 0.00 C ATOM 205 CD2 TYR A 13 -2.690 3.211 -3.988 1.00 0.00 C ATOM 206 CE1 TYR A 13 -2.969 2.661 -6.703 1.00 0.00 C ATOM 207 CE2 TYR A 13 -3.782 2.478 -4.441 1.00 0.00 C ATOM 208 CZ TYR A 13 -3.918 2.196 -5.796 1.00 0.00 C ATOM 209 OH TYR A 13 -4.983 1.451 -6.233 1.00 0.00 O ATOM 0 H TYR A 13 0.936 2.688 -4.057 1.00 0.00 H new ATOM 0 HA TYR A 13 0.777 4.801 -6.034 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.485 4.363 -3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.943 5.625 -4.423 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.156 3.776 -6.963 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.575 3.404 -2.932 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.073 2.438 -7.755 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.525 2.128 -3.740 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.547 1.208 -5.470 1.00 0.00 H new HETATM 219 N HYP A 14 1.644 6.973 -4.593 1.00 0.00 N HETATM 220 CA HYP A 14 2.758 7.915 -4.344 1.00 0.00 C HETATM 221 C HYP A 14 2.890 8.310 -2.845 1.00 0.00 C HETATM 222 O HYP A 14 2.087 9.075 -2.300 1.00 0.00 O HETATM 223 CB HYP A 14 2.486 9.120 -5.262 1.00 0.00 C HETATM 224 CG HYP A 14 1.031 8.985 -5.674 1.00 0.00 C HETATM 225 CD HYP A 14 0.718 7.509 -5.600 1.00 0.00 C HETATM 226 OD1 HYP A 14 0.757 9.537 -6.956 1.00 0.00 O HETATM 0 HD23 HYP A 14 0.863 7.026 -6.566 1.00 0.00 H new HETATM 0 HD22 HYP A 14 -0.319 7.340 -5.312 1.00 0.00 H new HETATM 0 HG HYP A 14 0.389 9.560 -5.006 1.00 0.00 H new HETATM 0 HD1 HYP A 14 -0.193 9.419 -7.167 1.00 0.00 H new HETATM 0 HB3 HYP A 14 2.662 10.061 -4.740 1.00 0.00 H new HETATM 0 HB2 HYP A 14 3.144 9.110 -6.131 1.00 0.00 H new HETATM 0 HA HYP A 14 3.721 7.458 -4.571 1.00 0.00 H new ATOM 234 N GLY A 15 3.920 7.740 -2.216 1.00 0.00 N ATOM 235 CA GLY A 15 4.164 7.891 -0.758 1.00 0.00 C ATOM 236 C GLY A 15 3.607 6.777 0.172 1.00 0.00 C ATOM 237 O GLY A 15 3.335 7.050 1.344 1.00 0.00 O ATOM 0 H GLY A 15 4.613 7.161 -2.690 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.241 7.957 -0.600 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.737 8.842 -0.440 1.00 0.00 H new ATOM 241 N CYS A 16 3.475 5.536 -0.331 1.00 0.00 N ATOM 242 CA CYS A 16 3.089 4.333 0.423 1.00 0.00 C ATOM 243 C CYS A 16 4.231 3.278 0.631 1.00 0.00 C ATOM 244 O CYS A 16 3.985 2.190 1.160 1.00 0.00 O ATOM 245 CB CYS A 16 1.971 3.737 -0.439 1.00 0.00 C ATOM 246 SG CYS A 16 1.455 2.179 0.233 1.00 0.00 S ATOM 0 H CYS A 16 3.642 5.337 -1.317 1.00 0.00 H new ATOM 0 HA CYS A 16 2.807 4.597 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.125 4.424 -0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.321 3.603 -1.462 1.00 0.00 H new ATOM 251 N SER A 17 5.504 3.621 0.363 1.00 0.00 N ATOM 252 CA SER A 17 6.662 3.060 1.131 1.00 0.00 C ATOM 253 C SER A 17 6.584 3.163 2.700 1.00 0.00 C ATOM 254 O SER A 17 7.281 2.411 3.383 1.00 0.00 O ATOM 255 CB SER A 17 7.973 3.696 0.616 1.00 0.00 C ATOM 256 OG SER A 17 8.196 3.387 -0.756 1.00 0.00 O ATOM 0 H SER A 17 5.770 4.278 -0.371 1.00 0.00 H new ATOM 0 HA SER A 17 6.629 1.987 0.941 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.930 4.778 0.745 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.812 3.337 1.212 1.00 0.00 H new ATOM 0 HG SER A 17 9.031 3.804 -1.054 1.00 0.00 H new ATOM 262 N SER A 18 5.723 4.052 3.245 1.00 0.00 N ATOM 263 CA SER A 18 5.260 4.050 4.647 1.00 0.00 C ATOM 264 C SER A 18 3.755 3.721 4.879 1.00 0.00 C ATOM 265 O SER A 18 3.208 4.071 5.930 1.00 0.00 O ATOM 266 CB SER A 18 5.686 5.407 5.237 1.00 0.00 C ATOM 267 OG SER A 18 4.866 6.482 4.784 1.00 0.00 O ATOM 0 H SER A 18 5.319 4.815 2.701 1.00 0.00 H new ATOM 0 HA SER A 18 5.728 3.214 5.167 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.644 5.356 6.325 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.723 5.607 4.968 1.00 0.00 H new ATOM 0 HG SER A 18 5.174 7.321 5.187 1.00 0.00 H new ATOM 273 N ALA A 19 3.127 2.916 3.996 1.00 0.00 N ATOM 274 CA ALA A 19 2.072 1.976 4.412 1.00 0.00 C ATOM 275 C ALA A 19 2.659 0.801 5.228 1.00 0.00 C ATOM 276 O ALA A 19 3.849 0.470 5.202 1.00 0.00 O ATOM 277 CB ALA A 19 1.254 1.475 3.214 1.00 0.00 C ATOM 0 H ALA A 19 3.333 2.900 2.997 1.00 0.00 H new ATOM 0 HA ALA A 19 1.388 2.521 5.063 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.486 0.784 3.561 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.782 2.322 2.716 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.912 0.963 2.512 1.00 0.00 H new ATOM 283 N SER A 20 1.759 0.225 6.006 1.00 0.00 N ATOM 284 CA SER A 20 2.070 -0.855 6.941 1.00 0.00 C ATOM 285 C SER A 20 2.000 -2.319 6.421 1.00 0.00 C ATOM 286 O SER A 20 2.843 -3.137 6.792 1.00 0.00 O ATOM 287 CB SER A 20 1.142 -0.617 8.110 1.00 0.00 C ATOM 288 OG SER A 20 -0.250 -0.741 7.818 1.00 0.00 O ATOM 0 H SER A 20 0.775 0.495 6.010 1.00 0.00 H new ATOM 0 HA SER A 20 3.131 -0.800 7.185 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.394 -1.321 8.903 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.327 0.383 8.502 1.00 0.00 H new ATOM 0 HG SER A 20 -0.771 -0.572 8.631 1.00 0.00 H new ATOM 294 N CYS A 21 1.037 -2.641 5.538 1.00 0.00 N ATOM 295 CA CYS A 21 1.165 -3.811 4.600 1.00 0.00 C ATOM 296 C CYS A 21 2.454 -3.897 3.692 1.00 0.00 C ATOM 297 O CYS A 21 2.861 -4.983 3.272 1.00 0.00 O ATOM 298 CB CYS A 21 -0.104 -3.846 3.726 1.00 0.00 C ATOM 299 SG CYS A 21 -0.411 -2.253 2.931 1.00 0.00 S ATOM 0 H CYS A 21 0.163 -2.123 5.442 1.00 0.00 H new ATOM 0 HA CYS A 21 1.280 -4.682 5.245 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.000 -4.619 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.962 -4.117 4.341 1.00 0.00 H new ATOM 304 N CYS A 22 3.091 -2.742 3.460 1.00 0.00 N ATOM 305 CA CYS A 22 4.430 -2.561 2.859 1.00 0.00 C ATOM 306 C CYS A 22 5.671 -2.939 3.717 1.00 0.00 C ATOM 307 O CYS A 22 6.711 -3.323 3.177 1.00 0.00 O ATOM 308 CB CYS A 22 4.437 -1.078 2.408 1.00 0.00 C ATOM 309 SG CYS A 22 3.573 -0.888 0.828 1.00 0.00 S ATOM 0 H CYS A 22 2.662 -1.848 3.700 1.00 0.00 H new ATOM 0 HA CYS A 22 4.555 -3.279 2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.958 -0.459 3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.464 -0.727 2.311 1.00 0.00 H new ATOM 314 N GLN A 23 5.521 -2.876 5.036 1.00 0.00 N ATOM 315 CA GLN A 23 6.491 -3.313 6.038 1.00 0.00 C ATOM 316 C GLN A 23 6.660 -4.847 6.268 1.00 0.00 C ATOM 317 O GLN A 23 7.772 -5.279 6.586 1.00 0.00 O ATOM 318 CB GLN A 23 6.065 -2.584 7.329 1.00 0.00 C ATOM 319 CG GLN A 23 6.108 -1.026 7.399 1.00 0.00 C ATOM 320 CD GLN A 23 7.294 -0.320 6.699 1.00 0.00 C ATOM 321 OE1 GLN A 23 8.446 -0.734 6.834 1.00 0.00 O ATOM 322 NE2 GLN A 23 7.058 0.705 5.883 1.00 0.00 N ATOM 0 H GLN A 23 4.673 -2.498 5.459 1.00 0.00 H new ATOM 0 HA GLN A 23 7.489 -3.059 5.680 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.043 -2.890 7.551 1.00 0.00 H new ATOM 0 HB3 GLN A 23 6.693 -2.962 8.136 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.184 -0.643 6.967 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.114 -0.735 8.449 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.107 1.054 5.765 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.828 1.141 5.376 1.00 0.00 H new ATOM 331 N ARG A 24 5.574 -5.641 6.197 1.00 0.00 N ATOM 332 CA ARG A 24 5.516 -7.006 6.770 1.00 0.00 C ATOM 333 C ARG A 24 4.540 -7.814 5.909 1.00 0.00 C ATOM 334 O ARG A 24 3.470 -7.353 5.497 1.00 0.00 O ATOM 335 CB ARG A 24 4.976 -6.897 8.227 1.00 0.00 C ATOM 336 CG ARG A 24 5.147 -8.180 9.083 1.00 0.00 C ATOM 337 CD ARG A 24 4.810 -8.059 10.589 1.00 0.00 C ATOM 338 NE ARG A 24 5.646 -7.076 11.330 1.00 0.00 N ATOM 339 CZ ARG A 24 6.860 -7.335 11.858 1.00 0.00 C ATOM 340 NH1 ARG A 24 7.472 -8.515 11.782 1.00 0.00 N ATOM 341 NH2 ARG A 24 7.483 -6.355 12.488 1.00 0.00 N ATOM 0 H ARG A 24 4.708 -5.356 5.740 1.00 0.00 H new ATOM 0 HA ARG A 24 6.494 -7.486 6.784 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.485 -6.073 8.727 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.917 -6.641 8.189 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.519 -8.961 8.655 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.180 -8.516 8.991 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.762 -7.777 10.693 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.924 -9.038 11.054 1.00 0.00 H new ATOM 0 HE ARG A 24 5.272 -6.134 11.448 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.021 -9.293 11.301 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.392 -8.641 12.205 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.045 -5.437 12.563 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.402 -6.516 12.899 1.00 0.00 H new HETATM 355 N NH2 A 25 4.825 -9.065 5.620 1.00 0.00 N TER 358 NH2 A 25