USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 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 20 THR OG1 : rot -10:sc= -2.36! USER MOD Set 1.2: A 27 LYS NZ :NH3+ -147:sc= -1.97! (180deg=-4.4!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -0.265 K(o=-0.87,f=-16!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ 145:sc= -0.609! (180deg=-2.4!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= 0.183! (180deg=-0.618!) USER MOD Single : A 23 ASN :FLIP amide:sc= -3.5! C(o=-4.4!,f=-3.5!) USER MOD Single : A 29 ASN : amide:sc= -0.211 K(o=-0.21,f=-1.9) USER MOD Single : A 32 LYS NZ :NH3+ -159:sc= 0.785! (180deg=-0.33!) USER MOD Single : A 33 LYS NZ :NH3+ 137:sc= -2.45! (180deg=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.958 7.927 -1.623 1.00 0.36 N ATOM 38 CA GLY A 4 4.251 7.033 -0.700 1.00 0.35 C ATOM 39 C GLY A 4 3.801 5.735 -1.371 1.00 0.26 C ATOM 40 O GLY A 4 4.147 4.649 -0.919 1.00 0.28 O ATOM 0 HA2 GLY A 4 4.902 6.796 0.142 1.00 0.35 H new ATOM 0 HA3 GLY A 4 3.381 7.549 -0.294 1.00 0.35 H new ATOM 44 N CYS A 5 3.024 5.853 -2.444 1.00 0.26 N ATOM 45 CA CYS A 5 2.520 4.680 -3.159 1.00 0.24 C ATOM 46 C CYS A 5 3.637 3.695 -3.505 1.00 0.21 C ATOM 47 O CYS A 5 3.387 2.502 -3.652 1.00 0.25 O ATOM 48 CB CYS A 5 1.806 5.120 -4.437 1.00 0.28 C ATOM 49 SG CYS A 5 0.557 6.366 -4.031 1.00 0.27 S ATOM 0 H CYS A 5 2.729 6.746 -2.838 1.00 0.26 H new ATOM 0 HA CYS A 5 1.820 4.168 -2.499 1.00 0.24 H new ATOM 0 HB2 CYS A 5 2.526 5.529 -5.146 1.00 0.28 H new ATOM 0 HB3 CYS A 5 1.336 4.262 -4.918 1.00 0.28 H new ATOM 54 N ALA A 6 4.862 4.190 -3.617 1.00 0.22 N ATOM 55 CA ALA A 6 6.000 3.327 -3.921 1.00 0.25 C ATOM 56 C ALA A 6 6.571 2.768 -2.621 1.00 0.21 C ATOM 57 O ALA A 6 6.873 1.575 -2.503 1.00 0.26 O ATOM 58 CB ALA A 6 7.071 4.129 -4.660 1.00 0.34 C ATOM 0 H ALA A 6 5.095 5.177 -3.503 1.00 0.22 H new ATOM 0 HA ALA A 6 5.675 2.502 -4.555 1.00 0.25 H new ATOM 0 HB1 ALA A 6 7.919 3.482 -4.885 1.00 0.34 H new ATOM 0 HB2 ALA A 6 6.656 4.521 -5.589 1.00 0.34 H new ATOM 0 HB3 ALA A 6 7.403 4.957 -4.033 1.00 0.34 H new ATOM 64 N GLU A 7 6.688 3.646 -1.639 1.00 0.21 N ATOM 65 CA GLU A 7 7.195 3.258 -0.333 1.00 0.23 C ATOM 66 C GLU A 7 6.169 2.384 0.381 1.00 0.21 C ATOM 67 O GLU A 7 6.521 1.472 1.130 1.00 0.27 O ATOM 68 CB GLU A 7 7.493 4.511 0.493 1.00 0.30 C ATOM 69 CG GLU A 7 8.209 5.533 -0.396 1.00 0.38 C ATOM 70 CD GLU A 7 9.224 6.325 0.413 1.00 0.46 C ATOM 71 OE1 GLU A 7 8.825 7.004 1.340 1.00 0.68 O ATOM 72 OE2 GLU A 7 10.398 6.258 0.084 1.00 0.63 O ATOM 0 H GLU A 7 6.439 4.632 -1.721 1.00 0.21 H new ATOM 0 HA GLU A 7 8.115 2.687 -0.455 1.00 0.23 H new ATOM 0 HB2 GLU A 7 6.567 4.934 0.883 1.00 0.30 H new ATOM 0 HB3 GLU A 7 8.115 4.257 1.352 1.00 0.30 H new ATOM 0 HG2 GLU A 7 8.710 5.021 -1.218 1.00 0.38 H new ATOM 0 HG3 GLU A 7 7.480 6.211 -0.840 1.00 0.38 H new ATOM 79 N CYS A 8 4.892 2.673 0.133 1.00 0.22 N ATOM 80 CA CYS A 8 3.805 1.918 0.745 1.00 0.23 C ATOM 81 C CYS A 8 4.045 0.417 0.607 1.00 0.24 C ATOM 82 O CYS A 8 4.155 -0.290 1.610 1.00 0.29 O ATOM 83 CB CYS A 8 2.458 2.311 0.133 1.00 0.26 C ATOM 84 SG CYS A 8 1.319 2.710 1.472 1.00 0.31 S ATOM 0 H CYS A 8 4.588 3.424 -0.487 1.00 0.22 H new ATOM 0 HA CYS A 8 3.778 2.162 1.807 1.00 0.23 H new ATOM 0 HB2 CYS A 8 2.578 3.168 -0.530 1.00 0.26 H new ATOM 0 HB3 CYS A 8 2.063 1.494 -0.470 1.00 0.26 H new ATOM 89 N PRO A 9 4.161 -0.085 -0.603 1.00 0.24 N ATOM 90 CA PRO A 9 4.432 -1.531 -0.828 1.00 0.27 C ATOM 91 C PRO A 9 5.776 -1.911 -0.221 1.00 0.25 C ATOM 92 O PRO A 9 5.902 -2.940 0.446 1.00 0.31 O ATOM 93 CB PRO A 9 4.436 -1.692 -2.354 1.00 0.33 C ATOM 94 CG PRO A 9 4.606 -0.316 -2.909 1.00 0.31 C ATOM 95 CD PRO A 9 4.051 0.653 -1.866 1.00 0.28 C ATOM 0 HA PRO A 9 3.692 -2.180 -0.360 1.00 0.27 H new ATOM 0 HB2 PRO A 9 5.246 -2.346 -2.676 1.00 0.33 H new ATOM 0 HB3 PRO A 9 3.506 -2.142 -2.702 1.00 0.33 H new ATOM 0 HG2 PRO A 9 5.657 -0.107 -3.110 1.00 0.31 H new ATOM 0 HG3 PRO A 9 4.074 -0.212 -3.855 1.00 0.31 H new ATOM 0 HD2 PRO A 9 4.623 1.580 -1.838 1.00 0.28 H new ATOM 0 HD3 PRO A 9 3.017 0.923 -2.082 1.00 0.28 H new ATOM 103 N MET A 10 6.774 -1.049 -0.427 1.00 0.24 N ATOM 104 CA MET A 10 8.096 -1.287 0.137 1.00 0.25 C ATOM 105 C MET A 10 7.976 -1.483 1.643 1.00 0.26 C ATOM 106 O MET A 10 8.736 -2.238 2.248 1.00 0.34 O ATOM 107 CB MET A 10 9.010 -0.099 -0.164 1.00 0.29 C ATOM 108 CG MET A 10 9.596 -0.242 -1.570 1.00 0.42 C ATOM 109 SD MET A 10 11.397 -0.374 -1.454 1.00 1.15 S ATOM 110 CE MET A 10 11.767 0.024 -3.179 1.00 1.55 C ATOM 0 H MET A 10 6.690 -0.192 -0.973 1.00 0.24 H new ATOM 0 HA MET A 10 8.525 -2.184 -0.310 1.00 0.25 H new ATOM 0 HB2 MET A 10 8.449 0.832 -0.086 1.00 0.29 H new ATOM 0 HB3 MET A 10 9.813 -0.050 0.572 1.00 0.29 H new ATOM 0 HG2 MET A 10 9.186 -1.125 -2.060 1.00 0.42 H new ATOM 0 HG3 MET A 10 9.321 0.618 -2.181 1.00 0.42 H new ATOM 0 HE1 MET A 10 12.846 -0.000 -3.335 1.00 1.55 H new ATOM 0 HE2 MET A 10 11.290 -0.707 -3.832 1.00 1.55 H new ATOM 0 HE3 MET A 10 11.389 1.020 -3.412 1.00 1.55 H new ATOM 120 N HIS A 11 6.995 -0.808 2.240 1.00 0.26 N ATOM 121 CA HIS A 11 6.760 -0.925 3.674 1.00 0.29 C ATOM 122 C HIS A 11 5.816 -2.094 3.962 1.00 0.27 C ATOM 123 O HIS A 11 5.285 -2.229 5.070 1.00 0.30 O ATOM 124 CB HIS A 11 6.167 0.377 4.223 1.00 0.38 C ATOM 125 CG HIS A 11 6.531 0.526 5.679 1.00 0.48 C ATOM 126 ND1 HIS A 11 6.913 -0.553 6.467 1.00 0.56 N ATOM 127 CD2 HIS A 11 6.573 1.622 6.503 1.00 0.85 C ATOM 128 CE1 HIS A 11 7.165 -0.084 7.703 1.00 0.66 C ATOM 129 NE2 HIS A 11 6.973 1.236 7.779 1.00 0.91 N ATOM 0 H HIS A 11 6.355 -0.179 1.755 1.00 0.26 H new ATOM 0 HA HIS A 11 7.713 -1.113 4.168 1.00 0.29 H new ATOM 0 HB2 HIS A 11 6.544 1.228 3.655 1.00 0.38 H new ATOM 0 HB3 HIS A 11 5.083 0.372 4.108 1.00 0.38 H new ATOM 0 HD2 HIS A 11 6.332 2.632 6.206 1.00 0.85 H new ATOM 0 HE1 HIS A 11 7.483 -0.699 8.532 1.00 0.66 H new ATOM 0 HE2 HIS A 11 7.094 1.833 8.597 1.00 0.91 H new ATOM 137 N CYS A 12 5.636 -2.962 2.970 1.00 0.25 N ATOM 138 CA CYS A 12 4.781 -4.133 3.138 1.00 0.25 C ATOM 139 C CYS A 12 5.651 -5.331 3.489 1.00 0.26 C ATOM 140 O CYS A 12 6.779 -5.449 3.017 1.00 0.29 O ATOM 141 CB CYS A 12 3.979 -4.418 1.871 1.00 0.27 C ATOM 142 SG CYS A 12 2.283 -4.869 2.323 1.00 0.25 S ATOM 0 H CYS A 12 6.067 -2.878 2.049 1.00 0.25 H new ATOM 0 HA CYS A 12 4.070 -3.940 3.941 1.00 0.25 H new ATOM 0 HB2 CYS A 12 3.974 -3.540 1.225 1.00 0.27 H new ATOM 0 HB3 CYS A 12 4.444 -5.226 1.307 1.00 0.27 H new ATOM 147 N LYS A 13 5.147 -6.178 4.367 1.00 0.28 N ATOM 148 CA LYS A 13 5.911 -7.331 4.837 1.00 0.33 C ATOM 149 C LYS A 13 5.527 -8.621 4.102 1.00 0.32 C ATOM 150 O LYS A 13 4.361 -8.849 3.774 1.00 0.31 O ATOM 151 CB LYS A 13 5.704 -7.494 6.351 1.00 0.41 C ATOM 152 CG LYS A 13 5.587 -6.111 7.026 1.00 0.44 C ATOM 153 CD LYS A 13 6.983 -5.499 7.239 1.00 0.52 C ATOM 154 CE LYS A 13 7.175 -4.269 6.336 1.00 0.42 C ATOM 155 NZ LYS A 13 6.388 -3.116 6.873 1.00 0.38 N ATOM 0 H LYS A 13 4.214 -6.094 4.772 1.00 0.28 H new ATOM 0 HA LYS A 13 6.964 -7.148 4.623 1.00 0.33 H new ATOM 0 HB2 LYS A 13 4.803 -8.077 6.541 1.00 0.41 H new ATOM 0 HB3 LYS A 13 6.538 -8.047 6.782 1.00 0.41 H new ATOM 0 HG2 LYS A 13 4.982 -5.447 6.408 1.00 0.44 H new ATOM 0 HG3 LYS A 13 5.076 -6.209 7.984 1.00 0.44 H new ATOM 0 HD2 LYS A 13 7.106 -5.213 8.284 1.00 0.52 H new ATOM 0 HD3 LYS A 13 7.750 -6.242 7.019 1.00 0.52 H new ATOM 0 HE2 LYS A 13 8.232 -4.007 6.284 1.00 0.42 H new ATOM 0 HE3 LYS A 13 6.853 -4.499 5.320 1.00 0.42 H new ATOM 0 HZ1 LYS A 13 6.907 -2.231 6.701 1.00 0.38 H new ATOM 0 HZ2 LYS A 13 5.465 -3.074 6.396 1.00 0.38 H new ATOM 0 HZ3 LYS A 13 6.244 -3.240 7.896 1.00 0.38 H new ATOM 169 N GLY A 14 6.544 -9.449 3.838 1.00 0.36 N ATOM 170 CA GLY A 14 6.366 -10.724 3.132 1.00 0.37 C ATOM 171 C GLY A 14 5.089 -11.451 3.547 1.00 0.33 C ATOM 172 O GLY A 14 4.713 -11.442 4.717 1.00 0.36 O ATOM 0 H GLY A 14 7.509 -9.256 4.106 1.00 0.36 H new ATOM 0 HA2 GLY A 14 6.342 -10.540 2.058 1.00 0.37 H new ATOM 0 HA3 GLY A 14 7.225 -11.366 3.327 1.00 0.37 H new ATOM 176 N LYS A 15 4.439 -12.076 2.559 1.00 0.33 N ATOM 177 CA LYS A 15 3.192 -12.829 2.766 1.00 0.35 C ATOM 178 C LYS A 15 1.967 -11.930 2.603 1.00 0.30 C ATOM 179 O LYS A 15 0.859 -12.419 2.381 1.00 0.37 O ATOM 180 CB LYS A 15 3.158 -13.498 4.150 1.00 0.40 C ATOM 181 CG LYS A 15 4.389 -14.395 4.332 1.00 0.48 C ATOM 182 CD LYS A 15 3.996 -15.857 4.097 1.00 0.68 C ATOM 183 CE LYS A 15 3.137 -16.352 5.264 1.00 0.90 C ATOM 184 NZ LYS A 15 3.755 -17.579 5.849 1.00 1.70 N ATOM 0 H LYS A 15 4.761 -12.075 1.591 1.00 0.33 H new ATOM 0 HA LYS A 15 3.164 -13.607 2.003 1.00 0.35 H new ATOM 0 HB2 LYS A 15 3.134 -12.737 4.930 1.00 0.40 H new ATOM 0 HB3 LYS A 15 2.249 -14.090 4.254 1.00 0.40 H new ATOM 0 HG2 LYS A 15 5.172 -14.101 3.633 1.00 0.48 H new ATOM 0 HG3 LYS A 15 4.795 -14.274 5.336 1.00 0.48 H new ATOM 0 HD2 LYS A 15 3.445 -15.950 3.161 1.00 0.68 H new ATOM 0 HD3 LYS A 15 4.890 -16.474 4.003 1.00 0.68 H new ATOM 0 HE2 LYS A 15 3.054 -15.575 6.024 1.00 0.90 H new ATOM 0 HE3 LYS A 15 2.126 -16.570 4.919 1.00 0.90 H new ATOM 0 HZ1 LYS A 15 3.173 -17.917 6.642 1.00 1.70 H new ATOM 0 HZ2 LYS A 15 3.812 -18.320 5.121 1.00 1.70 H new ATOM 0 HZ3 LYS A 15 4.711 -17.356 6.192 1.00 1.70 H new ATOM 198 N MET A 16 2.164 -10.618 2.709 1.00 0.25 N ATOM 199 CA MET A 16 1.054 -9.679 2.565 1.00 0.28 C ATOM 200 C MET A 16 1.484 -8.449 1.767 1.00 0.27 C ATOM 201 O MET A 16 2.086 -7.527 2.314 1.00 0.34 O ATOM 202 CB MET A 16 0.569 -9.246 3.954 1.00 0.39 C ATOM 203 CG MET A 16 -0.071 -10.438 4.676 1.00 0.51 C ATOM 204 SD MET A 16 -1.317 -9.834 5.842 1.00 1.06 S ATOM 205 CE MET A 16 -2.143 -11.419 6.146 1.00 1.41 C ATOM 0 H MET A 16 3.069 -10.185 2.892 1.00 0.25 H new ATOM 0 HA MET A 16 0.246 -10.175 2.028 1.00 0.28 H new ATOM 0 HB2 MET A 16 1.405 -8.862 4.538 1.00 0.39 H new ATOM 0 HB3 MET A 16 -0.153 -8.435 3.861 1.00 0.39 H new ATOM 0 HG2 MET A 16 -0.530 -11.112 3.953 1.00 0.51 H new ATOM 0 HG3 MET A 16 0.692 -11.009 5.205 1.00 0.51 H new ATOM 0 HE1 MET A 16 -2.961 -11.274 6.852 1.00 1.41 H new ATOM 0 HE2 MET A 16 -2.538 -11.809 5.208 1.00 1.41 H new ATOM 0 HE3 MET A 16 -1.427 -12.129 6.561 1.00 1.41 H new ATOM 215 N ALA A 17 1.162 -8.434 0.474 1.00 0.27 N ATOM 216 CA ALA A 17 1.523 -7.302 -0.376 1.00 0.29 C ATOM 217 C ALA A 17 0.321 -6.800 -1.166 1.00 0.26 C ATOM 218 O ALA A 17 -0.221 -7.495 -2.023 1.00 0.31 O ATOM 219 CB ALA A 17 2.637 -7.695 -1.336 1.00 0.40 C ATOM 0 H ALA A 17 0.659 -9.182 -0.002 1.00 0.27 H new ATOM 0 HA ALA A 17 1.871 -6.498 0.273 1.00 0.29 H new ATOM 0 HB1 ALA A 17 2.895 -6.841 -1.963 1.00 0.40 H new ATOM 0 HB2 ALA A 17 3.514 -8.007 -0.768 1.00 0.40 H new ATOM 0 HB3 ALA A 17 2.301 -8.519 -1.966 1.00 0.40 H new ATOM 225 N LYS A 18 -0.075 -5.582 -0.849 1.00 0.23 N ATOM 226 CA LYS A 18 -1.214 -4.932 -1.499 1.00 0.22 C ATOM 227 C LYS A 18 -1.178 -3.417 -1.265 1.00 0.19 C ATOM 228 O LYS A 18 -1.703 -2.917 -0.264 1.00 0.25 O ATOM 229 CB LYS A 18 -2.535 -5.519 -0.981 1.00 0.24 C ATOM 230 CG LYS A 18 -2.318 -6.275 0.339 1.00 0.24 C ATOM 231 CD LYS A 18 -1.779 -5.332 1.418 1.00 0.23 C ATOM 232 CE LYS A 18 -1.053 -6.138 2.496 1.00 0.27 C ATOM 233 NZ LYS A 18 -1.498 -5.672 3.843 1.00 0.36 N ATOM 0 H LYS A 18 0.378 -5.010 -0.136 1.00 0.23 H new ATOM 0 HA LYS A 18 -1.147 -5.118 -2.571 1.00 0.22 H new ATOM 0 HB2 LYS A 18 -3.260 -4.719 -0.832 1.00 0.24 H new ATOM 0 HB3 LYS A 18 -2.955 -6.194 -1.727 1.00 0.24 H new ATOM 0 HG2 LYS A 18 -3.258 -6.716 0.670 1.00 0.24 H new ATOM 0 HG3 LYS A 18 -1.618 -7.096 0.183 1.00 0.24 H new ATOM 0 HD2 LYS A 18 -1.098 -4.607 0.973 1.00 0.23 H new ATOM 0 HD3 LYS A 18 -2.599 -4.768 1.863 1.00 0.23 H new ATOM 0 HE2 LYS A 18 -1.266 -7.200 2.377 1.00 0.27 H new ATOM 0 HE3 LYS A 18 0.025 -6.015 2.394 1.00 0.27 H new ATOM 0 HZ1 LYS A 18 -0.725 -5.799 4.527 1.00 0.36 H new ATOM 0 HZ2 LYS A 18 -1.756 -4.666 3.794 1.00 0.36 H new ATOM 0 HZ3 LYS A 18 -2.324 -6.227 4.147 1.00 0.36 H new ATOM 247 N PRO A 19 -0.558 -2.689 -2.158 1.00 0.19 N ATOM 248 CA PRO A 19 -0.433 -1.204 -2.046 1.00 0.20 C ATOM 249 C PRO A 19 -1.747 -0.470 -2.319 1.00 0.17 C ATOM 250 O PRO A 19 -2.361 -0.636 -3.370 1.00 0.23 O ATOM 251 CB PRO A 19 0.625 -0.857 -3.097 1.00 0.28 C ATOM 252 CG PRO A 19 0.521 -1.936 -4.121 1.00 0.33 C ATOM 253 CD PRO A 19 0.092 -3.200 -3.377 1.00 0.27 C ATOM 0 HA PRO A 19 -0.163 -0.895 -1.036 1.00 0.20 H new ATOM 0 HB2 PRO A 19 0.438 0.123 -3.536 1.00 0.28 H new ATOM 0 HB3 PRO A 19 1.622 -0.825 -2.658 1.00 0.28 H new ATOM 0 HG2 PRO A 19 -0.206 -1.673 -4.890 1.00 0.33 H new ATOM 0 HG3 PRO A 19 1.476 -2.087 -4.624 1.00 0.33 H new ATOM 0 HD2 PRO A 19 -0.594 -3.802 -3.974 1.00 0.27 H new ATOM 0 HD3 PRO A 19 0.947 -3.833 -3.139 1.00 0.27 H new ATOM 261 N THR A 20 -2.164 0.349 -1.356 1.00 0.16 N ATOM 262 CA THR A 20 -3.399 1.122 -1.484 1.00 0.14 C ATOM 263 C THR A 20 -3.098 2.613 -1.355 1.00 0.15 C ATOM 264 O THR A 20 -2.557 3.056 -0.340 1.00 0.22 O ATOM 265 CB THR A 20 -4.394 0.703 -0.395 1.00 0.16 C ATOM 266 OG1 THR A 20 -3.888 1.083 0.875 1.00 0.21 O ATOM 267 CG2 THR A 20 -4.584 -0.809 -0.427 1.00 0.23 C ATOM 0 H THR A 20 -1.665 0.495 -0.478 1.00 0.16 H new ATOM 0 HA THR A 20 -3.835 0.928 -2.464 1.00 0.14 H new ATOM 0 HB THR A 20 -5.351 1.193 -0.573 1.00 0.16 H new ATOM 0 HG1 THR A 20 -2.960 1.383 0.781 1.00 0.21 H new ATOM 0 HG21 THR A 20 -5.292 -1.103 0.348 1.00 0.23 H new ATOM 0 HG22 THR A 20 -4.969 -1.107 -1.402 1.00 0.23 H new ATOM 0 HG23 THR A 20 -3.627 -1.300 -0.250 1.00 0.23 H new ATOM 275 N CYS A 21 -3.455 3.378 -2.384 1.00 0.13 N ATOM 276 CA CYS A 21 -3.232 4.825 -2.387 1.00 0.14 C ATOM 277 C CYS A 21 -4.547 5.550 -2.645 1.00 0.17 C ATOM 278 O CYS A 21 -5.127 5.450 -3.729 1.00 0.23 O ATOM 279 CB CYS A 21 -2.194 5.206 -3.448 1.00 0.17 C ATOM 280 SG CYS A 21 -0.598 5.477 -2.631 1.00 0.20 S ATOM 0 H CYS A 21 -3.901 3.021 -3.229 1.00 0.13 H new ATOM 0 HA CYS A 21 -2.848 5.124 -1.412 1.00 0.14 H new ATOM 0 HB2 CYS A 21 -2.107 4.415 -4.193 1.00 0.17 H new ATOM 0 HB3 CYS A 21 -2.506 6.107 -3.975 1.00 0.17 H new ATOM 285 N GLU A 22 -5.026 6.254 -1.629 1.00 0.18 N ATOM 286 CA GLU A 22 -6.270 6.965 -1.720 1.00 0.23 C ATOM 287 C GLU A 22 -6.164 8.291 -0.976 1.00 0.25 C ATOM 288 O GLU A 22 -5.659 8.362 0.144 1.00 0.30 O ATOM 289 CB GLU A 22 -7.399 6.106 -1.134 1.00 0.28 C ATOM 290 CG GLU A 22 -6.856 5.218 0.002 1.00 0.28 C ATOM 291 CD GLU A 22 -6.639 3.781 -0.477 1.00 0.25 C ATOM 292 OE1 GLU A 22 -6.108 3.594 -1.560 1.00 0.35 O ATOM 293 OE2 GLU A 22 -6.993 2.876 0.264 1.00 0.32 O ATOM 0 H GLU A 22 -4.557 6.341 -0.727 1.00 0.18 H new ATOM 0 HA GLU A 22 -6.495 7.172 -2.766 1.00 0.23 H new ATOM 0 HB2 GLU A 22 -8.195 6.747 -0.755 1.00 0.28 H new ATOM 0 HB3 GLU A 22 -7.835 5.484 -1.915 1.00 0.28 H new ATOM 0 HG2 GLU A 22 -5.915 5.628 0.370 1.00 0.28 H new ATOM 0 HG3 GLU A 22 -7.555 5.224 0.838 1.00 0.28 H new ATOM 300 N ASN A 23 -6.633 9.325 -1.631 1.00 0.30 N ATOM 301 CA ASN A 23 -6.623 10.687 -1.084 1.00 0.35 C ATOM 302 C ASN A 23 -5.324 10.999 -0.339 1.00 0.31 C ATOM 303 O ASN A 23 -5.340 11.479 0.798 1.00 0.35 O ATOM 304 CB ASN A 23 -7.827 10.887 -0.155 1.00 0.42 C ATOM 305 CG ASN A 23 -7.829 9.844 0.955 1.00 0.58 C ATOM 306 OD1 ASN A 23 -6.926 9.900 1.883 1.00 0.81 O flip ATOM 307 ND2 ASN A 23 -8.677 8.956 0.974 1.00 0.76 N flip ATOM 0 H ASN A 23 -7.038 9.259 -2.565 1.00 0.30 H new ATOM 0 HA ASN A 23 -6.690 11.379 -1.923 1.00 0.35 H new ATOM 0 HB2 ASN A 23 -7.796 11.887 0.278 1.00 0.42 H new ATOM 0 HB3 ASN A 23 -8.751 10.817 -0.729 1.00 0.42 H new ATOM 0 HD21 ASN A 23 -9.387 8.913 0.243 1.00 0.76 H new ATOM 0 HD22 ASN A 23 -8.671 8.261 1.721 1.00 0.76 H new ATOM 314 N GLU A 24 -4.206 10.736 -1.004 1.00 0.29 N ATOM 315 CA GLU A 24 -2.884 11.003 -0.438 1.00 0.32 C ATOM 316 C GLU A 24 -2.560 10.072 0.732 1.00 0.31 C ATOM 317 O GLU A 24 -1.502 10.193 1.352 1.00 0.40 O ATOM 318 CB GLU A 24 -2.782 12.469 0.005 1.00 0.38 C ATOM 319 CG GLU A 24 -3.268 13.391 -1.126 1.00 0.42 C ATOM 320 CD GLU A 24 -2.617 13.001 -2.450 1.00 0.57 C ATOM 321 OE1 GLU A 24 -3.130 12.102 -3.099 1.00 0.80 O ATOM 322 OE2 GLU A 24 -1.614 13.604 -2.794 1.00 0.75 O ATOM 0 H GLU A 24 -4.186 10.336 -1.942 1.00 0.29 H new ATOM 0 HA GLU A 24 -2.150 10.810 -1.220 1.00 0.32 H new ATOM 0 HB2 GLU A 24 -3.382 12.630 0.901 1.00 0.38 H new ATOM 0 HB3 GLU A 24 -1.751 12.709 0.264 1.00 0.38 H new ATOM 0 HG2 GLU A 24 -4.353 13.327 -1.214 1.00 0.42 H new ATOM 0 HG3 GLU A 24 -3.028 14.427 -0.887 1.00 0.42 H new ATOM 329 N VAL A 25 -3.457 9.135 1.027 1.00 0.26 N ATOM 330 CA VAL A 25 -3.227 8.193 2.120 1.00 0.28 C ATOM 331 C VAL A 25 -2.843 6.820 1.566 1.00 0.24 C ATOM 332 O VAL A 25 -3.699 6.056 1.111 1.00 0.34 O ATOM 333 CB VAL A 25 -4.483 8.079 2.992 1.00 0.36 C ATOM 334 CG1 VAL A 25 -4.313 6.931 3.990 1.00 0.39 C ATOM 335 CG2 VAL A 25 -4.690 9.387 3.762 1.00 0.50 C ATOM 0 H VAL A 25 -4.340 9.008 0.532 1.00 0.26 H new ATOM 0 HA VAL A 25 -2.406 8.564 2.733 1.00 0.28 H new ATOM 0 HB VAL A 25 -5.347 7.885 2.356 1.00 0.36 H new ATOM 0 HG11 VAL A 25 -5.207 6.852 4.609 1.00 0.39 H new ATOM 0 HG12 VAL A 25 -4.163 5.997 3.448 1.00 0.39 H new ATOM 0 HG13 VAL A 25 -3.448 7.126 4.625 1.00 0.39 H new ATOM 0 HG21 VAL A 25 -5.583 9.307 4.382 1.00 0.50 H new ATOM 0 HG22 VAL A 25 -3.824 9.577 4.396 1.00 0.50 H new ATOM 0 HG23 VAL A 25 -4.811 10.209 3.057 1.00 0.50 H new ATOM 345 N CYS A 26 -1.548 6.513 1.602 1.00 0.22 N ATOM 346 CA CYS A 26 -1.061 5.231 1.100 1.00 0.21 C ATOM 347 C CYS A 26 -1.040 4.183 2.209 1.00 0.20 C ATOM 348 O CYS A 26 -0.641 4.469 3.340 1.00 0.25 O ATOM 349 CB CYS A 26 0.351 5.385 0.530 1.00 0.29 C ATOM 350 SG CYS A 26 1.550 4.698 1.696 1.00 0.33 S ATOM 0 H CYS A 26 -0.823 7.129 1.970 1.00 0.22 H new ATOM 0 HA CYS A 26 -1.740 4.902 0.313 1.00 0.21 H new ATOM 0 HB2 CYS A 26 0.425 4.872 -0.429 1.00 0.29 H new ATOM 0 HB3 CYS A 26 0.568 6.437 0.347 1.00 0.29 H new ATOM 355 N LYS A 27 -1.470 2.967 1.883 1.00 0.19 N ATOM 356 CA LYS A 27 -1.485 1.881 2.865 1.00 0.20 C ATOM 357 C LYS A 27 -1.373 0.526 2.172 1.00 0.19 C ATOM 358 O LYS A 27 -1.679 0.402 0.984 1.00 0.22 O ATOM 359 CB LYS A 27 -2.781 1.907 3.688 1.00 0.23 C ATOM 360 CG LYS A 27 -3.413 3.304 3.673 1.00 0.26 C ATOM 361 CD LYS A 27 -4.876 3.214 4.133 1.00 0.28 C ATOM 362 CE LYS A 27 -5.678 2.316 3.182 1.00 0.28 C ATOM 363 NZ LYS A 27 -5.278 2.599 1.774 1.00 0.28 N ATOM 0 H LYS A 27 -1.810 2.708 0.957 1.00 0.19 H new ATOM 0 HA LYS A 27 -0.631 2.026 3.526 1.00 0.20 H new ATOM 0 HB2 LYS A 27 -3.487 1.180 3.285 1.00 0.23 H new ATOM 0 HB3 LYS A 27 -2.570 1.610 4.715 1.00 0.23 H new ATOM 0 HG2 LYS A 27 -2.856 3.973 4.329 1.00 0.26 H new ATOM 0 HG3 LYS A 27 -3.362 3.726 2.669 1.00 0.26 H new ATOM 0 HD2 LYS A 27 -4.922 2.815 5.146 1.00 0.28 H new ATOM 0 HD3 LYS A 27 -5.317 4.210 4.162 1.00 0.28 H new ATOM 0 HE2 LYS A 27 -5.499 1.267 3.418 1.00 0.28 H new ATOM 0 HE3 LYS A 27 -6.746 2.494 3.311 1.00 0.28 H new ATOM 0 HZ1 LYS A 27 -6.099 2.473 1.148 1.00 0.28 H new ATOM 0 HZ2 LYS A 27 -4.934 3.578 1.701 1.00 0.28 H new ATOM 0 HZ3 LYS A 27 -4.522 1.944 1.490 1.00 0.28 H new ATOM 377 N CYS A 28 -0.965 -0.491 2.921 1.00 0.19 N ATOM 378 CA CYS A 28 -0.852 -1.836 2.365 1.00 0.19 C ATOM 379 C CYS A 28 -2.041 -2.685 2.821 1.00 0.19 C ATOM 380 O CYS A 28 -1.946 -3.431 3.800 1.00 0.24 O ATOM 381 CB CYS A 28 0.465 -2.488 2.805 1.00 0.23 C ATOM 382 SG CYS A 28 1.130 -3.470 1.434 1.00 0.25 S ATOM 0 H CYS A 28 -0.709 -0.413 3.905 1.00 0.19 H new ATOM 0 HA CYS A 28 -0.857 -1.770 1.277 1.00 0.19 H new ATOM 0 HB2 CYS A 28 1.182 -1.723 3.102 1.00 0.23 H new ATOM 0 HB3 CYS A 28 0.298 -3.123 3.675 1.00 0.23 H new ATOM 387 N ASN A 29 -3.162 -2.567 2.112 1.00 0.18 N ATOM 388 CA ASN A 29 -4.367 -3.323 2.465 1.00 0.21 C ATOM 389 C ASN A 29 -4.916 -4.097 1.264 1.00 0.21 C ATOM 390 O ASN A 29 -5.023 -3.565 0.162 1.00 0.25 O ATOM 391 CB ASN A 29 -5.437 -2.367 3.003 1.00 0.24 C ATOM 392 CG ASN A 29 -4.978 -1.761 4.324 1.00 0.88 C ATOM 393 OD1 ASN A 29 -4.096 -0.904 4.345 1.00 1.52 O ATOM 394 ND2 ASN A 29 -5.523 -2.153 5.435 1.00 1.36 N ATOM 0 H ASN A 29 -3.263 -1.962 1.297 1.00 0.18 H new ATOM 0 HA ASN A 29 -4.099 -4.047 3.235 1.00 0.21 H new ATOM 0 HB2 ASN A 29 -5.628 -1.576 2.278 1.00 0.24 H new ATOM 0 HB3 ASN A 29 -6.376 -2.902 3.146 1.00 0.24 H new ATOM 0 HD21 ASN A 29 -5.220 -1.750 6.322 1.00 1.36 H new ATOM 0 HD22 ASN A 29 -6.255 -2.863 5.421 1.00 1.36 H new ATOM 401 N ILE A 30 -5.275 -5.358 1.492 1.00 0.26 N ATOM 402 CA ILE A 30 -5.821 -6.198 0.425 1.00 0.30 C ATOM 403 C ILE A 30 -7.241 -5.788 0.071 1.00 0.31 C ATOM 404 O ILE A 30 -8.042 -5.439 0.938 1.00 0.34 O ATOM 405 CB ILE A 30 -5.805 -7.692 0.801 1.00 0.38 C ATOM 406 CG1 ILE A 30 -5.604 -7.864 2.314 1.00 0.40 C ATOM 407 CG2 ILE A 30 -4.707 -8.432 0.022 1.00 0.42 C ATOM 408 CD1 ILE A 30 -4.124 -7.687 2.666 1.00 0.40 C ATOM 0 H ILE A 30 -5.199 -5.820 2.398 1.00 0.26 H new ATOM 0 HA ILE A 30 -5.176 -6.050 -0.441 1.00 0.30 H new ATOM 0 HB ILE A 30 -6.768 -8.126 0.531 1.00 0.38 H new ATOM 0 HG12 ILE A 30 -6.205 -7.134 2.855 1.00 0.40 H new ATOM 0 HG13 ILE A 30 -5.945 -8.851 2.625 1.00 0.40 H new ATOM 0 HG21 ILE A 30 -4.711 -9.486 0.300 1.00 0.42 H new ATOM 0 HG22 ILE A 30 -4.894 -8.339 -1.048 1.00 0.42 H new ATOM 0 HG23 ILE A 30 -3.736 -7.997 0.260 1.00 0.42 H new ATOM 0 HD11 ILE A 30 -3.988 -7.810 3.740 1.00 0.40 H new ATOM 0 HD12 ILE A 30 -3.532 -8.434 2.137 1.00 0.40 H new ATOM 0 HD13 ILE A 30 -3.797 -6.690 2.371 1.00 0.40 H new ATOM 420 N GLY A 31 -7.538 -5.848 -1.219 1.00 0.33 N ATOM 421 CA GLY A 31 -8.868 -5.499 -1.721 1.00 0.36 C ATOM 422 C GLY A 31 -8.863 -4.214 -2.545 1.00 0.36 C ATOM 423 O GLY A 31 -9.786 -3.969 -3.321 1.00 0.40 O ATOM 0 H GLY A 31 -6.878 -6.135 -1.942 1.00 0.33 H new ATOM 0 HA2 GLY A 31 -9.248 -6.317 -2.332 1.00 0.36 H new ATOM 0 HA3 GLY A 31 -9.552 -5.385 -0.880 1.00 0.36 H new ATOM 427 N LYS A 32 -7.836 -3.392 -2.369 1.00 0.34 N ATOM 428 CA LYS A 32 -7.749 -2.130 -3.104 1.00 0.36 C ATOM 429 C LYS A 32 -6.357 -1.913 -3.706 1.00 0.32 C ATOM 430 O LYS A 32 -5.344 -2.244 -3.096 1.00 0.31 O ATOM 431 CB LYS A 32 -8.106 -0.956 -2.183 1.00 0.40 C ATOM 432 CG LYS A 32 -8.709 0.185 -3.016 1.00 0.50 C ATOM 433 CD LYS A 32 -8.141 1.532 -2.546 1.00 0.41 C ATOM 434 CE LYS A 32 -7.896 2.450 -3.749 1.00 0.44 C ATOM 435 NZ LYS A 32 -6.473 2.893 -3.737 1.00 0.39 N ATOM 0 H LYS A 32 -7.059 -3.570 -1.733 1.00 0.34 H new ATOM 0 HA LYS A 32 -8.463 -2.181 -3.926 1.00 0.36 H new ATOM 0 HB2 LYS A 32 -8.817 -1.280 -1.422 1.00 0.40 H new ATOM 0 HB3 LYS A 32 -7.216 -0.607 -1.660 1.00 0.40 H new ATOM 0 HG2 LYS A 32 -8.484 0.034 -4.072 1.00 0.50 H new ATOM 0 HG3 LYS A 32 -9.795 0.184 -2.918 1.00 0.50 H new ATOM 0 HD2 LYS A 32 -8.836 2.006 -1.853 1.00 0.41 H new ATOM 0 HD3 LYS A 32 -7.209 1.373 -2.004 1.00 0.41 H new ATOM 0 HE2 LYS A 32 -8.119 1.923 -4.677 1.00 0.44 H new ATOM 0 HE3 LYS A 32 -8.560 3.313 -3.706 1.00 0.44 H new ATOM 0 HZ1 LYS A 32 -6.375 3.761 -4.301 1.00 0.39 H new ATOM 0 HZ2 LYS A 32 -6.176 3.081 -2.758 1.00 0.39 H new ATOM 0 HZ3 LYS A 32 -5.874 2.147 -4.143 1.00 0.39 H new ATOM 449 N LYS A 33 -6.332 -1.348 -4.911 1.00 0.34 N ATOM 450 CA LYS A 33 -5.082 -1.061 -5.619 1.00 0.33 C ATOM 451 C LYS A 33 -4.588 0.349 -5.276 1.00 0.29 C ATOM 452 O LYS A 33 -5.340 1.163 -4.725 1.00 0.32 O ATOM 453 CB LYS A 33 -5.307 -1.186 -7.131 1.00 0.42 C ATOM 454 CG LYS A 33 -3.961 -1.274 -7.865 1.00 0.45 C ATOM 455 CD LYS A 33 -3.754 -0.008 -8.707 1.00 0.54 C ATOM 456 CE LYS A 33 -2.291 0.091 -9.157 1.00 0.52 C ATOM 457 NZ LYS A 33 -1.775 1.468 -8.894 1.00 0.51 N ATOM 0 H LYS A 33 -7.171 -1.077 -5.424 1.00 0.34 H new ATOM 0 HA LYS A 33 -4.324 -1.780 -5.307 1.00 0.33 H new ATOM 0 HB2 LYS A 33 -5.904 -2.073 -7.345 1.00 0.42 H new ATOM 0 HB3 LYS A 33 -5.871 -0.327 -7.494 1.00 0.42 H new ATOM 0 HG2 LYS A 33 -3.149 -1.382 -7.146 1.00 0.45 H new ATOM 0 HG3 LYS A 33 -3.940 -2.156 -8.505 1.00 0.45 H new ATOM 0 HD2 LYS A 33 -4.410 -0.029 -9.577 1.00 0.54 H new ATOM 0 HD3 LYS A 33 -4.024 0.873 -8.126 1.00 0.54 H new ATOM 0 HE2 LYS A 33 -1.686 -0.642 -8.624 1.00 0.52 H new ATOM 0 HE3 LYS A 33 -2.211 -0.141 -10.219 1.00 0.52 H new ATOM 0 HZ1 LYS A 33 -0.817 1.409 -8.493 1.00 0.51 H new ATOM 0 HZ2 LYS A 33 -1.745 2.004 -9.785 1.00 0.51 H new ATOM 0 HZ3 LYS A 33 -2.403 1.951 -8.221 1.00 0.51 H new ATOM 471 N ASP A 34 -3.326 0.630 -5.584 1.00 0.28 N ATOM 472 CA ASP A 34 -2.751 1.936 -5.290 1.00 0.30 C ATOM 473 C ASP A 34 -3.231 2.978 -6.304 1.00 0.36 C ATOM 474 O ASP A 34 -3.031 2.775 -7.489 1.00 0.65 O ATOM 475 CB ASP A 34 -1.219 1.850 -5.320 1.00 0.33 C ATOM 476 CG ASP A 34 -0.764 0.917 -6.437 1.00 0.36 C ATOM 477 OD1 ASP A 34 -1.127 -0.246 -6.401 1.00 0.39 O ATOM 478 OD2 ASP A 34 -0.070 1.384 -7.329 1.00 0.47 O ATOM 479 OXT ASP A 34 -3.806 3.962 -5.875 1.00 0.57 O ATOM 0 H ASP A 34 -2.686 -0.025 -6.034 1.00 0.28 H new ATOM 0 HA ASP A 34 -3.077 2.242 -4.296 1.00 0.30 H new ATOM 0 HB2 ASP A 34 -0.795 2.843 -5.471 1.00 0.33 H new ATOM 0 HB3 ASP A 34 -0.849 1.488 -4.361 1.00 0.33 H new