USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 Set 1.1: A 1 GLU N :NH3+ 175:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot 45:sc= -4.93! USER MOD Set 1.3: A 10 CYS SG : rot 144:sc= 1.19 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -8.22! K(o=-18!,f=-16) USER MOD Set 1.5: A 22 HIS : no HD1:sc= -5.59! C(o=-18!,f=-24!) USER MOD Set 1.6: A 23 CYS SG : rot -165:sc= -0.0491 USER MOD Single : A 6 SER OG : rot -46:sc= 1.12 USER MOD Single : A 9 HIS : no HD1:sc= -0.0919 X(o=-0.092,f=0) USER MOD Single : A 12 THR OG1 : rot 81:sc= 1.24 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= -0.0697 (180deg=-0.535) USER MOD Single : A 15 ASN : amide:sc= -4.05 X(o=-4,f=-4.3!) USER MOD Single : A 18 ASN : amide:sc= -0.12 K(o=-0.12,f=-0.68) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.332 -3.147 4.340 1.00 0.00 N ATOM 2 CA GLU A 1 2.158 -3.083 3.105 1.00 0.00 C ATOM 3 C GLU A 1 1.284 -2.999 1.861 1.00 0.00 C ATOM 4 O GLU A 1 0.274 -3.694 1.746 1.00 0.00 O ATOM 5 CB GLU A 1 3.046 -4.327 3.045 1.00 0.00 C ATOM 6 CG GLU A 1 4.353 -4.177 3.807 1.00 0.00 C ATOM 7 CD GLU A 1 5.163 -5.459 3.832 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.787 -6.384 4.582 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.173 -5.537 3.101 1.00 0.00 O ATOM 0 H1 GLU A 1 1.950 -3.289 5.164 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.805 -2.257 4.452 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.662 -3.940 4.269 1.00 0.00 H new ATOM 0 HA GLU A 1 2.774 -2.184 3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.495 -5.177 3.448 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.267 -4.556 2.002 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.947 -3.385 3.350 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.140 -3.866 4.830 1.00 0.00 H new ATOM 18 N VAL A 2 1.682 -2.137 0.935 1.00 0.00 N ATOM 19 CA VAL A 2 0.945 -1.946 -0.304 1.00 0.00 C ATOM 20 C VAL A 2 0.963 -3.208 -1.162 1.00 0.00 C ATOM 21 O VAL A 2 -0.041 -3.567 -1.778 1.00 0.00 O ATOM 22 CB VAL A 2 1.523 -0.770 -1.112 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.913 -1.101 -1.636 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.589 -0.397 -2.252 1.00 0.00 C ATOM 0 H VAL A 2 2.516 -1.556 1.021 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.087 -1.722 -0.033 1.00 0.00 H new ATOM 0 HB VAL A 2 1.612 0.089 -0.447 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.299 -0.254 -2.203 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.578 -1.310 -0.798 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.859 -1.977 -2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.013 0.436 -2.812 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.463 -1.253 -2.914 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.380 -0.106 -1.848 1.00 0.00 H new ATOM 34 N ARG A 3 2.112 -3.874 -1.199 1.00 0.00 N ATOM 35 CA ARG A 3 2.265 -5.095 -1.982 1.00 0.00 C ATOM 36 C ARG A 3 1.229 -6.142 -1.582 1.00 0.00 C ATOM 37 O ARG A 3 0.914 -7.043 -2.360 1.00 0.00 O ATOM 38 CB ARG A 3 3.674 -5.663 -1.807 1.00 0.00 C ATOM 39 CG ARG A 3 4.242 -6.285 -3.072 1.00 0.00 C ATOM 40 CD ARG A 3 4.980 -5.258 -3.915 1.00 0.00 C ATOM 41 NE ARG A 3 5.475 -5.828 -5.165 1.00 0.00 N ATOM 42 CZ ARG A 3 6.385 -5.241 -5.939 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.901 -4.068 -5.596 1.00 0.00 N ATOM 44 NH2 ARG A 3 6.780 -5.829 -7.060 1.00 0.00 N ATOM 0 H ARG A 3 2.952 -3.589 -0.695 1.00 0.00 H new ATOM 0 HA ARG A 3 2.107 -4.842 -3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.339 -4.866 -1.474 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.658 -6.415 -1.018 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.921 -7.095 -2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.434 -6.725 -3.657 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.313 -4.424 -4.136 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.817 -4.855 -3.344 1.00 0.00 H new ATOM 0 HE ARG A 3 5.101 -6.729 -5.463 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.601 -3.611 -4.735 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.598 -3.623 -6.193 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.386 -6.731 -7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.477 -5.379 -7.653 1.00 0.00 H new ATOM 58 N ALA A 4 0.705 -6.023 -0.366 1.00 0.00 N ATOM 59 CA ALA A 4 -0.291 -6.967 0.128 1.00 0.00 C ATOM 60 C ALA A 4 -1.706 -6.401 0.033 1.00 0.00 C ATOM 61 O ALA A 4 -2.675 -7.073 0.386 1.00 0.00 O ATOM 62 CB ALA A 4 0.024 -7.362 1.562 1.00 0.00 C ATOM 0 H ALA A 4 0.952 -5.285 0.293 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.248 -7.853 -0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.727 -8.067 1.919 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.008 -7.829 1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.017 -6.474 2.194 1.00 0.00 H new ATOM 68 N CYS A 5 -1.825 -5.167 -0.448 1.00 0.00 N ATOM 69 CA CYS A 5 -3.128 -4.529 -0.587 1.00 0.00 C ATOM 70 C CYS A 5 -3.886 -5.094 -1.781 1.00 0.00 C ATOM 71 O CYS A 5 -3.294 -5.692 -2.680 1.00 0.00 O ATOM 72 CB CYS A 5 -2.979 -3.018 -0.751 1.00 0.00 C ATOM 73 SG CYS A 5 -4.518 -2.097 -0.442 1.00 0.00 S ATOM 0 H CYS A 5 -1.038 -4.592 -0.747 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.692 -4.735 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.208 -2.661 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.633 -2.803 -1.762 1.00 0.00 H new ATOM 0 HG CYS A 5 -5.088 -2.553 0.634 1.00 0.00 H new ATOM 78 N SER A 6 -5.197 -4.888 -1.792 1.00 0.00 N ATOM 79 CA SER A 6 -6.037 -5.363 -2.884 1.00 0.00 C ATOM 80 C SER A 6 -6.746 -4.196 -3.569 1.00 0.00 C ATOM 81 O SER A 6 -7.726 -4.392 -4.288 1.00 0.00 O ATOM 82 CB SER A 6 -7.067 -6.367 -2.364 1.00 0.00 C ATOM 83 OG SER A 6 -7.992 -6.720 -3.377 1.00 0.00 O ATOM 0 H SER A 6 -5.702 -4.394 -1.056 1.00 0.00 H new ATOM 0 HA SER A 6 -5.397 -5.857 -3.615 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.558 -7.261 -2.004 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.599 -5.940 -1.514 1.00 0.00 H new ATOM 0 HG SER A 6 -8.304 -5.910 -3.832 1.00 0.00 H new ATOM 89 N LEU A 7 -6.249 -2.979 -3.341 1.00 0.00 N ATOM 90 CA LEU A 7 -6.846 -1.790 -3.941 1.00 0.00 C ATOM 91 C LEU A 7 -5.988 -1.259 -5.087 1.00 0.00 C ATOM 92 O LEU A 7 -4.760 -1.337 -5.042 1.00 0.00 O ATOM 93 CB LEU A 7 -7.032 -0.697 -2.886 1.00 0.00 C ATOM 94 CG LEU A 7 -7.961 -1.065 -1.725 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.346 -0.656 -0.393 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.324 -0.414 -1.908 1.00 0.00 C ATOM 0 H LEU A 7 -5.440 -2.794 -2.749 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.819 -2.073 -4.342 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.055 -0.436 -2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.423 0.195 -3.375 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.093 -2.147 -1.721 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.022 -0.926 0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.394 -1.170 -0.259 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.181 0.421 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.972 -0.686 -1.075 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.208 0.669 -1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.770 -0.759 -2.841 1.00 0.00 H new ATOM 108 N PRO A 8 -6.627 -0.703 -6.132 1.00 0.00 N ATOM 109 CA PRO A 8 -5.919 -0.151 -7.289 1.00 0.00 C ATOM 110 C PRO A 8 -5.346 1.237 -7.011 1.00 0.00 C ATOM 111 O PRO A 8 -4.513 1.738 -7.766 1.00 0.00 O ATOM 112 CB PRO A 8 -7.012 -0.075 -8.352 1.00 0.00 C ATOM 113 CG PRO A 8 -8.266 0.153 -7.581 1.00 0.00 C ATOM 114 CD PRO A 8 -8.091 -0.563 -6.266 1.00 0.00 C ATOM 0 HA PRO A 8 -5.060 -0.757 -7.576 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.826 0.736 -9.056 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.065 -0.995 -8.933 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.438 1.218 -7.424 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.130 -0.233 -8.122 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.515 0.008 -5.440 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.587 -1.534 -6.270 1.00 0.00 H new ATOM 122 N HIS A 9 -5.796 1.852 -5.920 1.00 0.00 N ATOM 123 CA HIS A 9 -5.328 3.179 -5.538 1.00 0.00 C ATOM 124 C HIS A 9 -3.931 3.104 -4.942 1.00 0.00 C ATOM 125 O HIS A 9 -3.020 3.819 -5.362 1.00 0.00 O ATOM 126 CB HIS A 9 -6.280 3.805 -4.518 1.00 0.00 C ATOM 127 CG HIS A 9 -6.052 5.268 -4.309 1.00 0.00 C ATOM 128 ND1 HIS A 9 -6.907 6.242 -4.782 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.054 5.924 -3.671 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.444 7.433 -4.445 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.322 7.267 -3.770 1.00 0.00 N ATOM 0 H HIS A 9 -6.486 1.450 -5.285 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.300 3.798 -6.435 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.307 3.649 -4.848 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.169 3.288 -3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.205 5.475 -3.176 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -6.905 8.381 -4.682 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.747 8.016 -3.384 1.00 0.00 H new ATOM 140 N CYS A 10 -3.777 2.232 -3.956 1.00 0.00 N ATOM 141 CA CYS A 10 -2.499 2.050 -3.284 1.00 0.00 C ATOM 142 C CYS A 10 -1.455 1.467 -4.234 1.00 0.00 C ATOM 143 O CYS A 10 -0.258 1.509 -3.952 1.00 0.00 O ATOM 144 CB CYS A 10 -2.667 1.134 -2.071 1.00 0.00 C ATOM 145 SG CYS A 10 -4.183 1.437 -1.103 1.00 0.00 S ATOM 0 H CYS A 10 -4.526 1.637 -3.602 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.151 3.028 -2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.668 0.098 -2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.803 1.254 -1.418 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.646 0.307 -0.657 1.00 0.00 H new ATOM 150 N ARG A 11 -1.912 0.924 -5.360 1.00 0.00 N ATOM 151 CA ARG A 11 -1.009 0.334 -6.343 1.00 0.00 C ATOM 152 C ARG A 11 -0.471 1.385 -7.315 1.00 0.00 C ATOM 153 O ARG A 11 -0.089 1.063 -8.440 1.00 0.00 O ATOM 154 CB ARG A 11 -1.724 -0.775 -7.118 1.00 0.00 C ATOM 155 CG ARG A 11 -0.811 -1.549 -8.055 1.00 0.00 C ATOM 156 CD ARG A 11 -1.210 -3.014 -8.136 1.00 0.00 C ATOM 157 NE ARG A 11 -0.597 -3.686 -9.279 1.00 0.00 N ATOM 158 CZ ARG A 11 -1.046 -3.580 -10.528 1.00 0.00 C ATOM 159 NH1 ARG A 11 -2.108 -2.832 -10.799 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.430 -4.224 -11.510 1.00 0.00 N ATOM 0 H ARG A 11 -2.899 0.881 -5.613 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.162 -0.089 -5.803 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.176 -1.469 -6.409 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.537 -0.336 -7.697 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.848 -1.105 -9.050 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.219 -1.470 -7.709 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.916 -3.521 -7.217 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.295 -3.091 -8.209 1.00 0.00 H new ATOM 0 HE ARG A 11 0.222 -4.270 -9.111 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.586 -2.334 -10.048 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.446 -2.755 -11.758 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.387 -4.800 -11.308 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.773 -4.143 -12.467 1.00 0.00 H new ATOM 174 N THR A 12 -0.437 2.640 -6.874 1.00 0.00 N ATOM 175 CA THR A 12 0.060 3.730 -7.705 1.00 0.00 C ATOM 176 C THR A 12 1.549 3.560 -7.986 1.00 0.00 C ATOM 177 O THR A 12 1.945 3.176 -9.087 1.00 0.00 O ATOM 178 CB THR A 12 -0.190 5.072 -7.015 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.573 5.263 -6.776 1.00 0.00 O ATOM 180 CG2 THR A 12 0.307 6.259 -7.811 1.00 0.00 C ATOM 0 H THR A 12 -0.748 2.926 -5.946 1.00 0.00 H new ATOM 0 HA THR A 12 -0.476 3.709 -8.654 1.00 0.00 H new ATOM 0 HB THR A 12 0.370 5.024 -6.081 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.835 4.777 -5.966 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.097 7.178 -7.263 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.382 6.167 -7.968 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.200 6.288 -8.776 1.00 0.00 H new ATOM 188 N MET A 13 2.370 3.845 -6.980 1.00 0.00 N ATOM 189 CA MET A 13 3.816 3.722 -7.112 1.00 0.00 C ATOM 190 C MET A 13 4.386 2.766 -6.065 1.00 0.00 C ATOM 191 O MET A 13 5.601 2.601 -5.967 1.00 0.00 O ATOM 192 CB MET A 13 4.479 5.095 -6.978 1.00 0.00 C ATOM 193 CG MET A 13 4.033 6.091 -8.036 1.00 0.00 C ATOM 194 SD MET A 13 5.359 7.202 -8.545 1.00 0.00 S ATOM 195 CE MET A 13 5.706 6.584 -10.190 1.00 0.00 C ATOM 0 H MET A 13 2.057 4.163 -6.063 1.00 0.00 H new ATOM 0 HA MET A 13 4.029 3.315 -8.100 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.257 5.502 -5.991 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.561 4.974 -7.037 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.663 5.549 -8.907 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.200 6.678 -7.649 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.508 7.171 -10.638 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.012 5.540 -10.129 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.810 6.664 -10.805 1.00 0.00 H new ATOM 205 N LYS A 14 3.500 2.139 -5.286 1.00 0.00 N ATOM 206 CA LYS A 14 3.902 1.195 -4.243 1.00 0.00 C ATOM 207 C LYS A 14 4.329 1.928 -2.969 1.00 0.00 C ATOM 208 O LYS A 14 5.048 1.377 -2.135 1.00 0.00 O ATOM 209 CB LYS A 14 5.020 0.264 -4.749 1.00 0.00 C ATOM 210 CG LYS A 14 6.422 0.644 -4.292 1.00 0.00 C ATOM 211 CD LYS A 14 7.478 0.174 -5.281 1.00 0.00 C ATOM 212 CE LYS A 14 8.844 0.061 -4.624 1.00 0.00 C ATOM 213 NZ LYS A 14 8.873 -1.002 -3.582 1.00 0.00 N ATOM 0 H LYS A 14 2.491 2.271 -5.361 1.00 0.00 H new ATOM 0 HA LYS A 14 3.037 0.579 -3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.807 -0.752 -4.415 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.999 0.252 -5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.487 1.726 -4.176 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.618 0.206 -3.313 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.189 -0.794 -5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.531 0.871 -6.117 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.595 -0.155 -5.384 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.111 1.017 -4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.851 -1.331 -3.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.512 -0.619 -2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.277 -1.799 -3.883 1.00 0.00 H new ATOM 227 N ASN A 15 3.874 3.169 -2.822 1.00 0.00 N ATOM 228 CA ASN A 15 4.198 3.971 -1.653 1.00 0.00 C ATOM 229 C ASN A 15 3.590 3.360 -0.396 1.00 0.00 C ATOM 230 O ASN A 15 2.566 3.827 0.104 1.00 0.00 O ATOM 231 CB ASN A 15 3.694 5.401 -1.842 1.00 0.00 C ATOM 232 CG ASN A 15 2.273 5.455 -2.372 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.374 4.805 -1.839 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.065 6.233 -3.428 1.00 0.00 N ATOM 0 H ASN A 15 3.278 3.640 -3.502 1.00 0.00 H new ATOM 0 HA ASN A 15 5.282 3.990 -1.536 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.742 5.928 -0.889 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.355 5.927 -2.531 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.130 6.309 -3.829 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.840 6.754 -3.838 1.00 0.00 H new ATOM 241 N VAL A 16 4.226 2.305 0.103 1.00 0.00 N ATOM 242 CA VAL A 16 3.758 1.608 1.299 1.00 0.00 C ATOM 243 C VAL A 16 3.352 2.581 2.404 1.00 0.00 C ATOM 244 O VAL A 16 2.318 2.404 3.047 1.00 0.00 O ATOM 245 CB VAL A 16 4.833 0.653 1.848 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.266 -0.205 2.969 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.397 -0.216 0.733 1.00 0.00 C ATOM 0 H VAL A 16 5.073 1.911 -0.305 1.00 0.00 H new ATOM 0 HA VAL A 16 2.883 1.034 0.995 1.00 0.00 H new ATOM 0 HB VAL A 16 5.647 1.251 2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.041 -0.873 3.344 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.918 0.437 3.778 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.431 -0.794 2.589 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.155 -0.884 1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.594 -0.805 0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.846 0.419 -0.031 1.00 0.00 H new ATOM 257 N LEU A 17 4.171 3.605 2.623 1.00 0.00 N ATOM 258 CA LEU A 17 3.888 4.595 3.654 1.00 0.00 C ATOM 259 C LEU A 17 2.539 5.259 3.417 1.00 0.00 C ATOM 260 O LEU A 17 1.815 5.580 4.359 1.00 0.00 O ATOM 261 CB LEU A 17 4.993 5.652 3.691 1.00 0.00 C ATOM 262 CG LEU A 17 6.414 5.099 3.816 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.401 5.990 3.078 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.806 4.964 5.279 1.00 0.00 C ATOM 0 H LEU A 17 5.032 3.770 2.102 1.00 0.00 H new ATOM 0 HA LEU A 17 3.853 4.082 4.615 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.931 6.252 2.783 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.805 6.323 4.530 1.00 0.00 H new ATOM 0 HG LEU A 17 6.439 4.109 3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.406 5.581 3.178 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.131 6.036 2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.374 6.993 3.503 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.820 4.569 5.349 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.763 5.942 5.759 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.116 4.284 5.779 1.00 0.00 H new ATOM 276 N ASN A 18 2.209 5.451 2.150 1.00 0.00 N ATOM 277 CA ASN A 18 0.943 6.067 1.771 1.00 0.00 C ATOM 278 C ASN A 18 -0.210 5.083 1.933 1.00 0.00 C ATOM 279 O ASN A 18 -1.349 5.479 2.181 1.00 0.00 O ATOM 280 CB ASN A 18 1.006 6.569 0.326 1.00 0.00 C ATOM 281 CG ASN A 18 0.740 8.058 0.219 1.00 0.00 C ATOM 282 OD1 ASN A 18 -0.045 8.617 0.984 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.396 8.709 -0.736 1.00 0.00 N ATOM 0 H ASN A 18 2.801 5.189 1.362 1.00 0.00 H new ATOM 0 HA ASN A 18 0.768 6.915 2.433 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.989 6.347 -0.090 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.276 6.028 -0.276 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.258 9.712 -0.857 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.038 8.205 -1.348 1.00 0.00 H new ATOM 290 N HIS A 19 0.093 3.798 1.783 1.00 0.00 N ATOM 291 CA HIS A 19 -0.917 2.755 1.904 1.00 0.00 C ATOM 292 C HIS A 19 -1.267 2.498 3.370 1.00 0.00 C ATOM 293 O HIS A 19 -2.422 2.624 3.772 1.00 0.00 O ATOM 294 CB HIS A 19 -0.428 1.467 1.222 1.00 0.00 C ATOM 295 CG HIS A 19 -1.008 0.205 1.790 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.281 -0.212 1.481 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.453 -0.685 2.649 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.470 -1.329 2.151 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.390 -1.660 2.873 1.00 0.00 N ATOM 0 H HIS A 19 1.031 3.454 1.577 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.825 3.091 1.403 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.671 1.518 0.161 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.658 1.420 1.299 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.944 0.250 0.859 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.538 -0.635 3.075 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.382 -1.907 2.123 1.00 0.00 H new ATOM 307 N MET A 20 -0.268 2.137 4.165 1.00 0.00 N ATOM 308 CA MET A 20 -0.487 1.862 5.582 1.00 0.00 C ATOM 309 C MET A 20 -1.132 3.053 6.287 1.00 0.00 C ATOM 310 O MET A 20 -1.755 2.900 7.337 1.00 0.00 O ATOM 311 CB MET A 20 0.834 1.504 6.265 1.00 0.00 C ATOM 312 CG MET A 20 1.187 0.028 6.171 1.00 0.00 C ATOM 313 SD MET A 20 2.010 -0.585 7.653 1.00 0.00 S ATOM 314 CE MET A 20 3.679 -0.809 7.045 1.00 0.00 C ATOM 0 H MET A 20 0.698 2.028 3.856 1.00 0.00 H new ATOM 0 HA MET A 20 -1.169 1.015 5.654 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.636 2.090 5.816 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.780 1.790 7.315 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.278 -0.549 6.000 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.834 -0.133 5.308 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.312 -1.186 7.849 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.674 -1.524 6.222 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.069 0.146 6.693 1.00 0.00 H new ATOM 324 N THR A 21 -0.981 4.237 5.705 1.00 0.00 N ATOM 325 CA THR A 21 -1.551 5.448 6.281 1.00 0.00 C ATOM 326 C THR A 21 -3.075 5.373 6.325 1.00 0.00 C ATOM 327 O THR A 21 -3.716 6.022 7.152 1.00 0.00 O ATOM 328 CB THR A 21 -1.098 6.673 5.478 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.989 7.810 6.315 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.021 7.035 4.331 1.00 0.00 C ATOM 0 H THR A 21 -0.469 4.384 4.835 1.00 0.00 H new ATOM 0 HA THR A 21 -1.192 5.542 7.306 1.00 0.00 H new ATOM 0 HB THR A 21 -0.132 6.390 5.060 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.697 8.580 5.784 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.631 7.911 3.813 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.081 6.199 3.634 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.015 7.256 4.720 1.00 0.00 H new ATOM 338 N HIS A 22 -3.648 4.586 5.422 1.00 0.00 N ATOM 339 CA HIS A 22 -5.102 4.438 5.352 1.00 0.00 C ATOM 340 C HIS A 22 -5.533 2.977 5.394 1.00 0.00 C ATOM 341 O HIS A 22 -6.700 2.676 5.643 1.00 0.00 O ATOM 342 CB HIS A 22 -5.644 5.086 4.075 1.00 0.00 C ATOM 343 CG HIS A 22 -5.013 4.578 2.809 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.740 5.399 1.736 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.599 3.335 2.439 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.189 4.689 0.769 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.088 3.437 1.170 1.00 0.00 N ATOM 0 H HIS A 22 -3.133 4.042 4.730 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.514 4.939 6.228 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.720 4.918 4.024 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.493 6.164 4.136 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.661 2.436 3.034 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.873 5.070 -0.191 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.694 2.670 0.626 1.00 0.00 H new ATOM 356 N CYS A 23 -4.604 2.075 5.119 1.00 0.00 N ATOM 357 CA CYS A 23 -4.903 0.664 5.094 1.00 0.00 C ATOM 358 C CYS A 23 -4.344 -0.042 6.327 1.00 0.00 C ATOM 359 O CYS A 23 -3.132 -0.078 6.538 1.00 0.00 O ATOM 360 CB CYS A 23 -4.304 0.076 3.826 1.00 0.00 C ATOM 361 SG CYS A 23 -5.464 -0.027 2.420 1.00 0.00 S ATOM 0 H CYS A 23 -3.632 2.304 4.910 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.983 0.520 5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.446 0.680 3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.929 -0.924 4.046 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.974 -0.816 1.510 1.00 0.00 H new