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 11 HIS : no HD1:sc= -0.504! C(o=-0.43!,f=-17!) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 173:sc= 0.071! (180deg=-0.463!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= 0.236! (180deg=-0.586!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 146:sc= 0.167! (180deg=-0.542!) USER MOD Single : A 20 THR OG1 : rot -111:sc= 1.61 USER MOD Single : A 23 ASN : amide:sc= -2.95! C(o=-3!,f=-4.4!) USER MOD Single : A 27 LYS NZ :NH3+ -113:sc= -3.83! (180deg=-8.55!) USER MOD Single : A 29 ASN : amide:sc= -0.47 K(o=-0.47,f=-2.6!) USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= -1.21! (180deg=-3.38!) USER MOD Single : A 33 LYS NZ :NH3+ 148:sc= -1.09 (180deg=-4.73!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.380 7.980 -0.896 1.00 0.33 N ATOM 38 CA GLY A 4 4.060 6.879 0.005 1.00 0.30 C ATOM 39 C GLY A 4 3.668 5.636 -0.779 1.00 0.25 C ATOM 40 O GLY A 4 3.998 4.526 -0.391 1.00 0.27 O ATOM 0 HA2 GLY A 4 4.920 6.659 0.638 1.00 0.30 H new ATOM 0 HA3 GLY A 4 3.244 7.170 0.666 1.00 0.30 H new ATOM 44 N CYS A 5 2.966 5.832 -1.894 1.00 0.26 N ATOM 45 CA CYS A 5 2.543 4.709 -2.724 1.00 0.27 C ATOM 46 C CYS A 5 3.740 3.870 -3.153 1.00 0.29 C ATOM 47 O CYS A 5 3.594 2.693 -3.467 1.00 0.34 O ATOM 48 CB CYS A 5 1.797 5.218 -3.956 1.00 0.33 C ATOM 49 SG CYS A 5 0.432 6.289 -3.433 1.00 0.28 S ATOM 0 H CYS A 5 2.681 6.748 -2.240 1.00 0.26 H new ATOM 0 HA CYS A 5 1.875 4.081 -2.134 1.00 0.27 H new ATOM 0 HB2 CYS A 5 2.478 5.769 -4.605 1.00 0.33 H new ATOM 0 HB3 CYS A 5 1.413 4.378 -4.535 1.00 0.33 H new ATOM 54 N ALA A 6 4.920 4.471 -3.142 1.00 0.29 N ATOM 55 CA ALA A 6 6.134 3.750 -3.499 1.00 0.31 C ATOM 56 C ALA A 6 6.684 3.076 -2.250 1.00 0.28 C ATOM 57 O ALA A 6 7.007 1.879 -2.241 1.00 0.31 O ATOM 58 CB ALA A 6 7.172 4.718 -4.076 1.00 0.38 C ATOM 0 H ALA A 6 5.064 5.449 -2.892 1.00 0.29 H new ATOM 0 HA ALA A 6 5.909 2.999 -4.256 1.00 0.31 H new ATOM 0 HB1 ALA A 6 8.075 4.168 -4.339 1.00 0.38 H new ATOM 0 HB2 ALA A 6 6.767 5.198 -4.967 1.00 0.38 H new ATOM 0 HB3 ALA A 6 7.413 5.478 -3.333 1.00 0.38 H new ATOM 64 N GLU A 7 6.757 3.853 -1.180 1.00 0.27 N ATOM 65 CA GLU A 7 7.240 3.328 0.089 1.00 0.28 C ATOM 66 C GLU A 7 6.249 2.304 0.643 1.00 0.27 C ATOM 67 O GLU A 7 6.643 1.294 1.211 1.00 0.34 O ATOM 68 CB GLU A 7 7.430 4.464 1.098 1.00 0.34 C ATOM 69 CG GLU A 7 8.513 5.426 0.592 1.00 0.41 C ATOM 70 CD GLU A 7 7.896 6.489 -0.309 1.00 0.55 C ATOM 71 OE1 GLU A 7 7.143 7.303 0.198 1.00 1.26 O ATOM 72 OE2 GLU A 7 8.186 6.473 -1.491 1.00 1.10 O ATOM 0 H GLU A 7 6.492 4.838 -1.163 1.00 0.27 H new ATOM 0 HA GLU A 7 8.201 2.842 -0.079 1.00 0.28 H new ATOM 0 HB2 GLU A 7 6.491 4.999 1.239 1.00 0.34 H new ATOM 0 HB3 GLU A 7 7.715 4.058 2.069 1.00 0.34 H new ATOM 0 HG2 GLU A 7 9.011 5.901 1.437 1.00 0.41 H new ATOM 0 HG3 GLU A 7 9.274 4.871 0.043 1.00 0.41 H new ATOM 79 N CYS A 8 4.960 2.578 0.467 1.00 0.29 N ATOM 80 CA CYS A 8 3.905 1.687 0.952 1.00 0.30 C ATOM 81 C CYS A 8 4.209 0.229 0.614 1.00 0.31 C ATOM 82 O CYS A 8 4.366 -0.596 1.515 1.00 0.36 O ATOM 83 CB CYS A 8 2.550 2.101 0.378 1.00 0.32 C ATOM 84 SG CYS A 8 1.538 2.743 1.727 1.00 0.43 S ATOM 0 H CYS A 8 4.618 3.412 -0.009 1.00 0.29 H new ATOM 0 HA CYS A 8 3.866 1.775 2.038 1.00 0.30 H new ATOM 0 HB2 CYS A 8 2.680 2.860 -0.394 1.00 0.32 H new ATOM 0 HB3 CYS A 8 2.060 1.248 -0.092 1.00 0.32 H new ATOM 89 N PRO A 9 4.320 -0.108 -0.647 1.00 0.32 N ATOM 90 CA PRO A 9 4.646 -1.497 -1.059 1.00 0.37 C ATOM 91 C PRO A 9 5.969 -1.919 -0.433 1.00 0.35 C ATOM 92 O PRO A 9 6.078 -3.000 0.155 1.00 0.42 O ATOM 93 CB PRO A 9 4.728 -1.446 -2.591 1.00 0.43 C ATOM 94 CG PRO A 9 4.772 0.001 -2.960 1.00 0.40 C ATOM 95 CD PRO A 9 4.152 0.781 -1.801 1.00 0.34 C ATOM 0 HA PRO A 9 3.905 -2.227 -0.732 1.00 0.37 H new ATOM 0 HB2 PRO A 9 5.616 -1.966 -2.950 1.00 0.43 H new ATOM 0 HB3 PRO A 9 3.866 -1.937 -3.043 1.00 0.43 H new ATOM 0 HG2 PRO A 9 5.799 0.323 -3.135 1.00 0.40 H new ATOM 0 HG3 PRO A 9 4.220 0.180 -3.883 1.00 0.40 H new ATOM 0 HD2 PRO A 9 4.656 1.735 -1.647 1.00 0.34 H new ATOM 0 HD3 PRO A 9 3.101 1.002 -1.985 1.00 0.34 H new ATOM 103 N MET A 10 6.960 -1.033 -0.526 1.00 0.30 N ATOM 104 CA MET A 10 8.259 -1.298 0.070 1.00 0.32 C ATOM 105 C MET A 10 8.091 -1.552 1.565 1.00 0.31 C ATOM 106 O MET A 10 8.735 -2.426 2.141 1.00 0.40 O ATOM 107 CB MET A 10 9.172 -0.096 -0.159 1.00 0.36 C ATOM 108 CG MET A 10 9.593 -0.050 -1.628 1.00 0.52 C ATOM 109 SD MET A 10 11.103 -1.022 -1.843 1.00 1.64 S ATOM 110 CE MET A 10 11.898 0.068 -3.043 1.00 2.11 C ATOM 0 H MET A 10 6.885 -0.135 -1.004 1.00 0.30 H new ATOM 0 HA MET A 10 8.704 -2.180 -0.391 1.00 0.32 H new ATOM 0 HB2 MET A 10 8.654 0.824 0.111 1.00 0.36 H new ATOM 0 HB3 MET A 10 10.052 -0.167 0.481 1.00 0.36 H new ATOM 0 HG2 MET A 10 8.798 -0.446 -2.259 1.00 0.52 H new ATOM 0 HG3 MET A 10 9.762 0.981 -1.938 1.00 0.52 H new ATOM 0 HE1 MET A 10 12.867 -0.345 -3.324 1.00 2.11 H new ATOM 0 HE2 MET A 10 11.269 0.154 -3.929 1.00 2.11 H new ATOM 0 HE3 MET A 10 12.038 1.055 -2.601 1.00 2.11 H new ATOM 120 N HIS A 11 7.200 -0.778 2.178 1.00 0.29 N ATOM 121 CA HIS A 11 6.921 -0.912 3.601 1.00 0.32 C ATOM 122 C HIS A 11 5.950 -2.067 3.853 1.00 0.28 C ATOM 123 O HIS A 11 5.412 -2.214 4.953 1.00 0.32 O ATOM 124 CB HIS A 11 6.336 0.394 4.147 1.00 0.39 C ATOM 125 CG HIS A 11 6.926 0.676 5.501 1.00 0.53 C ATOM 126 ND1 HIS A 11 6.952 -0.275 6.511 1.00 0.80 N ATOM 127 CD2 HIS A 11 7.519 1.796 6.026 1.00 0.86 C ATOM 128 CE1 HIS A 11 7.543 0.286 7.580 1.00 0.91 C ATOM 129 NE2 HIS A 11 7.909 1.548 7.338 1.00 0.94 N ATOM 0 H HIS A 11 6.659 -0.051 1.709 1.00 0.29 H new ATOM 0 HA HIS A 11 7.856 -1.127 4.118 1.00 0.32 H new ATOM 0 HB2 HIS A 11 6.553 1.216 3.465 1.00 0.39 H new ATOM 0 HB3 HIS A 11 5.251 0.318 4.219 1.00 0.39 H new ATOM 0 HD2 HIS A 11 7.661 2.729 5.500 1.00 0.86 H new ATOM 0 HE1 HIS A 11 7.703 -0.221 8.520 1.00 0.91 H new ATOM 0 HE2 HIS A 11 8.375 2.192 7.978 1.00 0.94 H new ATOM 137 N CYS A 12 5.756 -2.907 2.840 1.00 0.26 N ATOM 138 CA CYS A 12 4.879 -4.067 2.975 1.00 0.24 C ATOM 139 C CYS A 12 5.737 -5.287 3.279 1.00 0.25 C ATOM 140 O CYS A 12 6.866 -5.394 2.802 1.00 0.30 O ATOM 141 CB CYS A 12 4.060 -4.296 1.707 1.00 0.27 C ATOM 142 SG CYS A 12 2.363 -4.747 2.167 1.00 0.28 S ATOM 0 H CYS A 12 6.191 -2.808 1.923 1.00 0.26 H new ATOM 0 HA CYS A 12 4.174 -3.890 3.787 1.00 0.24 H new ATOM 0 HB2 CYS A 12 4.056 -3.395 1.094 1.00 0.27 H new ATOM 0 HB3 CYS A 12 4.510 -5.087 1.107 1.00 0.27 H new ATOM 147 N LYS A 13 5.230 -6.171 4.119 1.00 0.24 N ATOM 148 CA LYS A 13 6.003 -7.340 4.528 1.00 0.29 C ATOM 149 C LYS A 13 5.644 -8.598 3.728 1.00 0.29 C ATOM 150 O LYS A 13 4.480 -8.859 3.418 1.00 0.27 O ATOM 151 CB LYS A 13 5.789 -7.580 6.028 1.00 0.34 C ATOM 152 CG LYS A 13 6.652 -6.593 6.835 1.00 0.39 C ATOM 153 CD LYS A 13 5.940 -5.230 6.946 1.00 0.42 C ATOM 154 CE LYS A 13 6.971 -4.095 6.879 1.00 0.58 C ATOM 155 NZ LYS A 13 6.272 -2.776 6.988 1.00 0.52 N ATOM 0 H LYS A 13 4.298 -6.108 4.530 1.00 0.24 H new ATOM 0 HA LYS A 13 7.054 -7.135 4.323 1.00 0.29 H new ATOM 0 HB2 LYS A 13 4.737 -7.450 6.281 1.00 0.34 H new ATOM 0 HB3 LYS A 13 6.055 -8.606 6.284 1.00 0.34 H new ATOM 0 HG2 LYS A 13 6.842 -6.994 7.830 1.00 0.39 H new ATOM 0 HG3 LYS A 13 7.621 -6.467 6.352 1.00 0.39 H new ATOM 0 HD2 LYS A 13 5.215 -5.122 6.140 1.00 0.42 H new ATOM 0 HD3 LYS A 13 5.386 -5.175 7.883 1.00 0.42 H new ATOM 0 HE2 LYS A 13 7.697 -4.201 7.685 1.00 0.58 H new ATOM 0 HE3 LYS A 13 7.525 -4.148 5.942 1.00 0.58 H new ATOM 0 HZ1 LYS A 13 6.977 -2.015 7.062 1.00 0.52 H new ATOM 0 HZ2 LYS A 13 5.685 -2.623 6.143 1.00 0.52 H new ATOM 0 HZ3 LYS A 13 5.668 -2.772 7.835 1.00 0.52 H new ATOM 169 N GLY A 14 6.687 -9.364 3.399 1.00 0.36 N ATOM 170 CA GLY A 14 6.558 -10.606 2.630 1.00 0.40 C ATOM 171 C GLY A 14 5.375 -11.459 3.082 1.00 0.36 C ATOM 172 O GLY A 14 5.073 -11.538 4.270 1.00 0.41 O ATOM 0 H GLY A 14 7.648 -9.140 3.659 1.00 0.36 H new ATOM 0 HA2 GLY A 14 6.443 -10.364 1.573 1.00 0.40 H new ATOM 0 HA3 GLY A 14 7.476 -11.185 2.727 1.00 0.40 H new ATOM 176 N LYS A 15 4.722 -12.088 2.099 1.00 0.39 N ATOM 177 CA LYS A 15 3.561 -12.963 2.325 1.00 0.41 C ATOM 178 C LYS A 15 2.255 -12.172 2.288 1.00 0.39 C ATOM 179 O LYS A 15 1.187 -12.746 2.045 1.00 0.46 O ATOM 180 CB LYS A 15 3.683 -13.728 3.658 1.00 0.47 C ATOM 181 CG LYS A 15 2.460 -14.634 3.879 1.00 0.54 C ATOM 182 CD LYS A 15 2.363 -15.691 2.769 1.00 0.71 C ATOM 183 CE LYS A 15 0.891 -15.964 2.445 1.00 0.82 C ATOM 184 NZ LYS A 15 0.352 -14.851 1.606 1.00 0.95 N ATOM 0 H LYS A 15 4.984 -12.005 1.117 1.00 0.39 H new ATOM 0 HA LYS A 15 3.545 -13.691 1.514 1.00 0.41 H new ATOM 0 HB2 LYS A 15 4.592 -14.330 3.656 1.00 0.47 H new ATOM 0 HB3 LYS A 15 3.771 -13.020 4.482 1.00 0.47 H new ATOM 0 HG2 LYS A 15 2.534 -15.124 4.850 1.00 0.54 H new ATOM 0 HG3 LYS A 15 1.552 -14.031 3.895 1.00 0.54 H new ATOM 0 HD2 LYS A 15 2.884 -15.344 1.876 1.00 0.71 H new ATOM 0 HD3 LYS A 15 2.853 -16.612 3.086 1.00 0.71 H new ATOM 0 HE2 LYS A 15 0.793 -16.912 1.917 1.00 0.82 H new ATOM 0 HE3 LYS A 15 0.315 -16.052 3.366 1.00 0.82 H new ATOM 0 HZ1 LYS A 15 -0.679 -14.790 1.731 1.00 0.95 H new ATOM 0 HZ2 LYS A 15 0.789 -13.954 1.897 1.00 0.95 H new ATOM 0 HZ3 LYS A 15 0.570 -15.034 0.606 1.00 0.95 H new ATOM 198 N MET A 16 2.339 -10.861 2.506 1.00 0.34 N ATOM 199 CA MET A 16 1.149 -10.014 2.474 1.00 0.40 C ATOM 200 C MET A 16 1.448 -8.694 1.766 1.00 0.35 C ATOM 201 O MET A 16 1.997 -7.769 2.364 1.00 0.40 O ATOM 202 CB MET A 16 0.662 -9.731 3.902 1.00 0.50 C ATOM 203 CG MET A 16 0.335 -11.049 4.616 1.00 0.86 C ATOM 204 SD MET A 16 -1.264 -10.899 5.455 1.00 1.73 S ATOM 205 CE MET A 16 -0.722 -11.450 7.094 1.00 2.47 C ATOM 0 H MET A 16 3.209 -10.367 2.705 1.00 0.34 H new ATOM 0 HA MET A 16 0.369 -10.541 1.924 1.00 0.40 H new ATOM 0 HB2 MET A 16 1.428 -9.188 4.456 1.00 0.50 H new ATOM 0 HB3 MET A 16 -0.222 -9.094 3.874 1.00 0.50 H new ATOM 0 HG2 MET A 16 0.305 -11.867 3.897 1.00 0.86 H new ATOM 0 HG3 MET A 16 1.116 -11.288 5.338 1.00 0.86 H new ATOM 0 HE1 MET A 16 -1.568 -11.434 7.781 1.00 2.47 H new ATOM 0 HE2 MET A 16 -0.329 -12.464 7.025 1.00 2.47 H new ATOM 0 HE3 MET A 16 0.058 -10.783 7.463 1.00 2.47 H new ATOM 215 N ALA A 17 1.071 -8.606 0.496 1.00 0.35 N ATOM 216 CA ALA A 17 1.301 -7.387 -0.273 1.00 0.35 C ATOM 217 C ALA A 17 -0.002 -6.874 -0.862 1.00 0.32 C ATOM 218 O ALA A 17 -0.753 -7.615 -1.492 1.00 0.37 O ATOM 219 CB ALA A 17 2.313 -7.648 -1.386 1.00 0.45 C ATOM 0 H ALA A 17 0.609 -9.355 -0.020 1.00 0.35 H new ATOM 0 HA ALA A 17 1.702 -6.627 0.398 1.00 0.35 H new ATOM 0 HB1 ALA A 17 2.476 -6.731 -1.952 1.00 0.45 H new ATOM 0 HB2 ALA A 17 3.256 -7.978 -0.950 1.00 0.45 H new ATOM 0 HB3 ALA A 17 1.931 -8.422 -2.051 1.00 0.45 H new ATOM 225 N LYS A 18 -0.272 -5.603 -0.614 1.00 0.27 N ATOM 226 CA LYS A 18 -1.503 -4.989 -1.084 1.00 0.26 C ATOM 227 C LYS A 18 -1.386 -3.462 -1.070 1.00 0.25 C ATOM 228 O LYS A 18 -1.779 -2.810 -0.104 1.00 0.28 O ATOM 229 CB LYS A 18 -2.638 -5.452 -0.172 1.00 0.27 C ATOM 230 CG LYS A 18 -2.233 -5.217 1.291 1.00 0.26 C ATOM 231 CD LYS A 18 -1.597 -6.481 1.892 1.00 0.30 C ATOM 232 CE LYS A 18 -0.656 -6.085 3.033 1.00 0.45 C ATOM 233 NZ LYS A 18 -1.454 -5.519 4.162 1.00 0.53 N ATOM 0 H LYS A 18 0.342 -4.978 -0.092 1.00 0.27 H new ATOM 0 HA LYS A 18 -1.703 -5.290 -2.113 1.00 0.26 H new ATOM 0 HB2 LYS A 18 -3.552 -4.905 -0.402 1.00 0.27 H new ATOM 0 HB3 LYS A 18 -2.848 -6.508 -0.339 1.00 0.27 H new ATOM 0 HG2 LYS A 18 -1.528 -4.387 1.349 1.00 0.26 H new ATOM 0 HG3 LYS A 18 -3.109 -4.933 1.874 1.00 0.26 H new ATOM 0 HD2 LYS A 18 -2.373 -7.151 2.262 1.00 0.30 H new ATOM 0 HD3 LYS A 18 -1.046 -7.024 1.124 1.00 0.30 H new ATOM 0 HE2 LYS A 18 -0.092 -6.954 3.372 1.00 0.45 H new ATOM 0 HE3 LYS A 18 0.070 -5.351 2.682 1.00 0.45 H new ATOM 0 HZ1 LYS A 18 -1.007 -5.775 5.066 1.00 0.53 H new ATOM 0 HZ2 LYS A 18 -1.492 -4.483 4.075 1.00 0.53 H new ATOM 0 HZ3 LYS A 18 -2.419 -5.904 4.132 1.00 0.53 H new ATOM 247 N PRO A 19 -0.841 -2.885 -2.109 1.00 0.28 N ATOM 248 CA PRO A 19 -0.649 -1.406 -2.197 1.00 0.29 C ATOM 249 C PRO A 19 -1.963 -0.651 -2.325 1.00 0.26 C ATOM 250 O PRO A 19 -2.643 -0.735 -3.348 1.00 0.36 O ATOM 251 CB PRO A 19 0.198 -1.226 -3.457 1.00 0.36 C ATOM 252 CG PRO A 19 -0.127 -2.410 -4.296 1.00 0.40 C ATOM 253 CD PRO A 19 -0.362 -3.566 -3.323 1.00 0.36 C ATOM 0 HA PRO A 19 -0.184 -1.007 -1.296 1.00 0.29 H new ATOM 0 HB2 PRO A 19 -0.047 -0.296 -3.971 1.00 0.36 H new ATOM 0 HB3 PRO A 19 1.261 -1.188 -3.219 1.00 0.36 H new ATOM 0 HG2 PRO A 19 -1.013 -2.226 -4.904 1.00 0.40 H new ATOM 0 HG3 PRO A 19 0.689 -2.638 -4.982 1.00 0.40 H new ATOM 0 HD2 PRO A 19 -1.098 -4.273 -3.706 1.00 0.36 H new ATOM 0 HD3 PRO A 19 0.553 -4.128 -3.136 1.00 0.36 H new ATOM 261 N THR A 20 -2.306 0.093 -1.288 1.00 0.21 N ATOM 262 CA THR A 20 -3.526 0.879 -1.294 1.00 0.20 C ATOM 263 C THR A 20 -3.173 2.353 -1.162 1.00 0.19 C ATOM 264 O THR A 20 -2.479 2.759 -0.229 1.00 0.25 O ATOM 265 CB THR A 20 -4.437 0.471 -0.140 1.00 0.22 C ATOM 266 OG1 THR A 20 -3.990 -0.760 0.421 1.00 0.26 O ATOM 267 CG2 THR A 20 -5.876 0.316 -0.632 1.00 0.33 C ATOM 0 H THR A 20 -1.757 0.169 -0.432 1.00 0.21 H new ATOM 0 HA THR A 20 -4.052 0.702 -2.232 1.00 0.20 H new ATOM 0 HB THR A 20 -4.403 1.249 0.623 1.00 0.22 H new ATOM 0 HG1 THR A 20 -4.638 -1.466 0.218 1.00 0.26 H new ATOM 0 HG21 THR A 20 -6.516 0.025 0.201 1.00 0.33 H new ATOM 0 HG22 THR A 20 -6.224 1.264 -1.043 1.00 0.33 H new ATOM 0 HG23 THR A 20 -5.915 -0.451 -1.405 1.00 0.33 H new ATOM 275 N CYS A 21 -3.647 3.141 -2.101 1.00 0.20 N ATOM 276 CA CYS A 21 -3.378 4.580 -2.104 1.00 0.20 C ATOM 277 C CYS A 21 -4.648 5.372 -2.411 1.00 0.20 C ATOM 278 O CYS A 21 -5.277 5.193 -3.457 1.00 0.25 O ATOM 279 CB CYS A 21 -2.274 4.913 -3.119 1.00 0.22 C ATOM 280 SG CYS A 21 -0.710 5.135 -2.227 1.00 0.23 S ATOM 0 H CYS A 21 -4.223 2.818 -2.878 1.00 0.20 H new ATOM 0 HA CYS A 21 -3.035 4.867 -1.110 1.00 0.20 H new ATOM 0 HB2 CYS A 21 -2.180 4.112 -3.852 1.00 0.22 H new ATOM 0 HB3 CYS A 21 -2.527 5.820 -3.669 1.00 0.22 H new ATOM 285 N GLU A 22 -5.023 6.241 -1.478 1.00 0.21 N ATOM 286 CA GLU A 22 -6.200 7.055 -1.616 1.00 0.25 C ATOM 287 C GLU A 22 -5.936 8.443 -1.047 1.00 0.27 C ATOM 288 O GLU A 22 -5.386 8.595 0.046 1.00 0.32 O ATOM 289 CB GLU A 22 -7.387 6.401 -0.899 1.00 0.30 C ATOM 290 CG GLU A 22 -6.894 5.464 0.216 1.00 0.29 C ATOM 291 CD GLU A 22 -6.550 4.088 -0.355 1.00 0.26 C ATOM 292 OE1 GLU A 22 -7.307 3.588 -1.168 1.00 0.35 O ATOM 293 OE2 GLU A 22 -5.527 3.550 0.027 1.00 0.33 O ATOM 0 H GLU A 22 -4.511 6.392 -0.609 1.00 0.21 H new ATOM 0 HA GLU A 22 -6.446 7.147 -2.674 1.00 0.25 H new ATOM 0 HB2 GLU A 22 -8.033 7.171 -0.476 1.00 0.30 H new ATOM 0 HB3 GLU A 22 -7.987 5.839 -1.615 1.00 0.30 H new ATOM 0 HG2 GLU A 22 -6.016 5.894 0.699 1.00 0.29 H new ATOM 0 HG3 GLU A 22 -7.663 5.365 0.982 1.00 0.29 H new ATOM 300 N ASN A 23 -6.325 9.434 -1.815 1.00 0.33 N ATOM 301 CA ASN A 23 -6.158 10.843 -1.441 1.00 0.40 C ATOM 302 C ASN A 23 -4.782 11.116 -0.826 1.00 0.35 C ATOM 303 O ASN A 23 -4.673 11.713 0.245 1.00 0.40 O ATOM 304 CB ASN A 23 -7.272 11.278 -0.478 1.00 0.51 C ATOM 305 CG ASN A 23 -7.423 10.285 0.667 1.00 0.56 C ATOM 306 OD1 ASN A 23 -8.160 9.308 0.552 1.00 0.72 O ATOM 307 ND2 ASN A 23 -6.772 10.481 1.773 1.00 0.63 N ATOM 0 H ASN A 23 -6.769 9.298 -2.723 1.00 0.33 H new ATOM 0 HA ASN A 23 -6.228 11.432 -2.355 1.00 0.40 H new ATOM 0 HB2 ASN A 23 -7.047 12.267 -0.079 1.00 0.51 H new ATOM 0 HB3 ASN A 23 -8.214 11.360 -1.020 1.00 0.51 H new ATOM 0 HD21 ASN A 23 -6.872 9.824 2.547 1.00 0.63 H new ATOM 0 HD22 ASN A 23 -6.161 11.292 1.868 1.00 0.63 H new ATOM 314 N GLU A 24 -3.743 10.676 -1.533 1.00 0.34 N ATOM 315 CA GLU A 24 -2.356 10.872 -1.105 1.00 0.36 C ATOM 316 C GLU A 24 -1.999 10.041 0.134 1.00 0.32 C ATOM 317 O GLU A 24 -0.867 10.100 0.615 1.00 0.40 O ATOM 318 CB GLU A 24 -2.075 12.361 -0.842 1.00 0.44 C ATOM 319 CG GLU A 24 -1.832 13.087 -2.179 1.00 0.47 C ATOM 320 CD GLU A 24 -0.347 13.403 -2.374 1.00 0.51 C ATOM 321 OE1 GLU A 24 0.318 13.707 -1.397 1.00 0.66 O ATOM 322 OE2 GLU A 24 0.107 13.354 -3.505 1.00 0.71 O ATOM 0 H GLU A 24 -3.836 10.175 -2.416 1.00 0.34 H new ATOM 0 HA GLU A 24 -1.724 10.524 -1.922 1.00 0.36 H new ATOM 0 HB2 GLU A 24 -2.918 12.813 -0.319 1.00 0.44 H new ATOM 0 HB3 GLU A 24 -1.204 12.468 -0.195 1.00 0.44 H new ATOM 0 HG2 GLU A 24 -2.186 12.467 -3.002 1.00 0.47 H new ATOM 0 HG3 GLU A 24 -2.410 14.011 -2.205 1.00 0.47 H new ATOM 329 N VAL A 25 -2.946 9.251 0.640 1.00 0.28 N ATOM 330 CA VAL A 25 -2.667 8.412 1.808 1.00 0.29 C ATOM 331 C VAL A 25 -2.373 6.979 1.367 1.00 0.25 C ATOM 332 O VAL A 25 -3.286 6.210 1.044 1.00 0.29 O ATOM 333 CB VAL A 25 -3.853 8.434 2.782 1.00 0.36 C ATOM 334 CG1 VAL A 25 -3.619 7.415 3.903 1.00 0.44 C ATOM 335 CG2 VAL A 25 -3.983 9.831 3.399 1.00 0.54 C ATOM 0 H VAL A 25 -3.893 9.173 0.270 1.00 0.28 H new ATOM 0 HA VAL A 25 -1.792 8.811 2.321 1.00 0.29 H new ATOM 0 HB VAL A 25 -4.765 8.182 2.240 1.00 0.36 H new ATOM 0 HG11 VAL A 25 -4.463 7.433 4.593 1.00 0.44 H new ATOM 0 HG12 VAL A 25 -3.522 6.418 3.474 1.00 0.44 H new ATOM 0 HG13 VAL A 25 -2.705 7.669 4.440 1.00 0.44 H new ATOM 0 HG21 VAL A 25 -4.825 9.846 4.091 1.00 0.54 H new ATOM 0 HG22 VAL A 25 -3.068 10.078 3.937 1.00 0.54 H new ATOM 0 HG23 VAL A 25 -4.149 10.564 2.609 1.00 0.54 H new ATOM 345 N CYS A 26 -1.091 6.624 1.346 1.00 0.22 N ATOM 346 CA CYS A 26 -0.684 5.283 0.931 1.00 0.21 C ATOM 347 C CYS A 26 -0.760 4.286 2.085 1.00 0.20 C ATOM 348 O CYS A 26 -0.388 4.593 3.219 1.00 0.26 O ATOM 349 CB CYS A 26 0.746 5.304 0.390 1.00 0.27 C ATOM 350 SG CYS A 26 1.883 4.728 1.670 1.00 0.36 S ATOM 0 H CYS A 26 -0.321 7.240 1.609 1.00 0.22 H new ATOM 0 HA CYS A 26 -1.375 4.966 0.150 1.00 0.21 H new ATOM 0 HB2 CYS A 26 0.822 4.668 -0.492 1.00 0.27 H new ATOM 0 HB3 CYS A 26 1.014 6.314 0.079 1.00 0.27 H new ATOM 355 N LYS A 27 -1.240 3.090 1.773 1.00 0.19 N ATOM 356 CA LYS A 27 -1.365 2.020 2.757 1.00 0.21 C ATOM 357 C LYS A 27 -1.213 0.661 2.072 1.00 0.21 C ATOM 358 O LYS A 27 -1.408 0.538 0.862 1.00 0.27 O ATOM 359 CB LYS A 27 -2.745 2.076 3.429 1.00 0.27 C ATOM 360 CG LYS A 27 -3.012 3.475 3.995 1.00 0.26 C ATOM 361 CD LYS A 27 -4.525 3.672 4.169 1.00 0.32 C ATOM 362 CE LYS A 27 -5.110 4.443 2.975 1.00 0.42 C ATOM 363 NZ LYS A 27 -4.243 4.262 1.773 1.00 0.32 N ATOM 0 H LYS A 27 -1.553 2.834 0.837 1.00 0.19 H new ATOM 0 HA LYS A 27 -0.584 2.150 3.506 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -3.518 1.816 2.706 1.00 0.27 H new ATOM 0 HB3 LYS A 27 -2.796 1.338 4.229 1.00 0.27 H new ATOM 0 HG2 LYS A 27 -2.506 3.595 4.953 1.00 0.26 H new ATOM 0 HG3 LYS A 27 -2.610 4.234 3.324 1.00 0.26 H new ATOM 0 HD2 LYS A 27 -5.016 2.703 4.259 1.00 0.32 H new ATOM 0 HD3 LYS A 27 -4.723 4.216 5.093 1.00 0.32 H new ATOM 0 HE2 LYS A 27 -6.119 4.089 2.762 1.00 0.42 H new ATOM 0 HE3 LYS A 27 -5.189 5.502 3.220 1.00 0.42 H new ATOM 0 HZ1 LYS A 27 -3.799 5.169 1.525 1.00 0.32 H new ATOM 0 HZ2 LYS A 27 -3.504 3.561 1.981 1.00 0.32 H new ATOM 0 HZ3 LYS A 27 -4.821 3.930 0.975 1.00 0.32 H new ATOM 377 N CYS A 28 -0.903 -0.368 2.853 1.00 0.22 N ATOM 378 CA CYS A 28 -0.788 -1.710 2.297 1.00 0.21 C ATOM 379 C CYS A 28 -1.992 -2.529 2.764 1.00 0.21 C ATOM 380 O CYS A 28 -1.884 -3.332 3.697 1.00 0.25 O ATOM 381 CB CYS A 28 0.527 -2.377 2.734 1.00 0.24 C ATOM 382 SG CYS A 28 1.199 -3.318 1.334 1.00 0.29 S ATOM 0 H CYS A 28 -0.730 -0.301 3.856 1.00 0.22 H new ATOM 0 HA CYS A 28 -0.775 -1.656 1.208 1.00 0.21 H new ATOM 0 HB2 CYS A 28 1.243 -1.622 3.060 1.00 0.24 H new ATOM 0 HB3 CYS A 28 0.351 -3.037 3.583 1.00 0.24 H new ATOM 387 N ASN A 29 -3.147 -2.302 2.126 1.00 0.21 N ATOM 388 CA ASN A 29 -4.380 -2.996 2.508 1.00 0.25 C ATOM 389 C ASN A 29 -5.105 -3.613 1.305 1.00 0.25 C ATOM 390 O ASN A 29 -5.152 -3.035 0.217 1.00 0.27 O ATOM 391 CB ASN A 29 -5.313 -2.015 3.225 1.00 0.32 C ATOM 392 CG ASN A 29 -4.938 -1.921 4.703 1.00 0.91 C ATOM 393 OD1 ASN A 29 -3.859 -2.350 5.101 1.00 1.58 O ATOM 394 ND2 ASN A 29 -5.768 -1.382 5.546 1.00 1.44 N ATOM 0 H ASN A 29 -3.252 -1.649 1.350 1.00 0.21 H new ATOM 0 HA ASN A 29 -4.103 -3.815 3.172 1.00 0.25 H new ATOM 0 HB2 ASN A 29 -5.245 -1.031 2.761 1.00 0.32 H new ATOM 0 HB3 ASN A 29 -6.347 -2.344 3.124 1.00 0.32 H new ATOM 0 HD21 ASN A 29 -5.521 -1.317 6.534 1.00 1.44 H new ATOM 0 HD22 ASN A 29 -6.666 -1.024 5.220 1.00 1.44 H new ATOM 401 N ILE A 30 -5.660 -4.802 1.540 1.00 0.30 N ATOM 402 CA ILE A 30 -6.395 -5.565 0.522 1.00 0.33 C ATOM 403 C ILE A 30 -7.805 -5.023 0.276 1.00 0.37 C ATOM 404 O ILE A 30 -8.469 -4.514 1.177 1.00 0.41 O ATOM 405 CB ILE A 30 -6.471 -7.057 0.893 1.00 0.39 C ATOM 406 CG1 ILE A 30 -6.135 -7.254 2.376 1.00 0.40 C ATOM 407 CG2 ILE A 30 -5.488 -7.859 0.031 1.00 0.42 C ATOM 408 CD1 ILE A 30 -4.625 -7.102 2.566 1.00 0.41 C ATOM 0 H ILE A 30 -5.614 -5.269 2.446 1.00 0.30 H new ATOM 0 HA ILE A 30 -5.832 -5.450 -0.404 1.00 0.33 H new ATOM 0 HB ILE A 30 -7.485 -7.412 0.710 1.00 0.39 H new ATOM 0 HG12 ILE A 30 -6.667 -6.522 2.984 1.00 0.40 H new ATOM 0 HG13 ILE A 30 -6.459 -8.240 2.708 1.00 0.40 H new ATOM 0 HG21 ILE A 30 -5.547 -8.914 0.298 1.00 0.42 H new ATOM 0 HG22 ILE A 30 -5.743 -7.737 -1.022 1.00 0.42 H new ATOM 0 HG23 ILE A 30 -4.474 -7.497 0.203 1.00 0.42 H new ATOM 0 HD11 ILE A 30 -4.375 -7.240 3.618 1.00 0.41 H new ATOM 0 HD12 ILE A 30 -4.106 -7.851 1.968 1.00 0.41 H new ATOM 0 HD13 ILE A 30 -4.317 -6.106 2.248 1.00 0.41 H new ATOM 420 N GLY A 31 -8.231 -5.148 -0.977 1.00 0.39 N ATOM 421 CA GLY A 31 -9.550 -4.686 -1.424 1.00 0.45 C ATOM 422 C GLY A 31 -9.411 -3.548 -2.428 1.00 0.43 C ATOM 423 O GLY A 31 -10.286 -3.335 -3.266 1.00 0.49 O ATOM 0 H GLY A 31 -7.673 -5.573 -1.717 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -10.096 -5.513 -1.878 1.00 0.45 H new ATOM 0 HA3 GLY A 31 -10.133 -4.351 -0.566 1.00 0.45 H new ATOM 427 N LYS A 32 -8.279 -2.867 -2.372 1.00 0.37 N ATOM 428 CA LYS A 32 -7.979 -1.794 -3.311 1.00 0.37 C ATOM 429 C LYS A 32 -6.492 -1.835 -3.644 1.00 0.35 C ATOM 430 O LYS A 32 -5.654 -1.542 -2.793 1.00 0.45 O ATOM 431 CB LYS A 32 -8.359 -0.425 -2.738 1.00 0.38 C ATOM 432 CG LYS A 32 -7.791 0.675 -3.647 1.00 0.50 C ATOM 433 CD LYS A 32 -8.647 1.941 -3.541 1.00 0.39 C ATOM 434 CE LYS A 32 -7.900 3.119 -4.176 1.00 0.37 C ATOM 435 NZ LYS A 32 -6.677 3.408 -3.375 1.00 0.31 N ATOM 0 H LYS A 32 -7.547 -3.038 -1.682 1.00 0.37 H new ATOM 0 HA LYS A 32 -8.569 -1.941 -4.216 1.00 0.37 H new ATOM 0 HB2 LYS A 32 -9.443 -0.334 -2.669 1.00 0.38 H new ATOM 0 HB3 LYS A 32 -7.966 -0.318 -1.727 1.00 0.38 H new ATOM 0 HG2 LYS A 32 -6.763 0.897 -3.362 1.00 0.50 H new ATOM 0 HG3 LYS A 32 -7.768 0.328 -4.680 1.00 0.50 H new ATOM 0 HD2 LYS A 32 -9.603 1.790 -4.043 1.00 0.39 H new ATOM 0 HD3 LYS A 32 -8.867 2.157 -2.496 1.00 0.39 H new ATOM 0 HE2 LYS A 32 -7.629 2.882 -5.205 1.00 0.37 H new ATOM 0 HE3 LYS A 32 -8.544 3.998 -4.211 1.00 0.37 H new ATOM 0 HZ1 LYS A 32 -6.305 4.344 -3.635 1.00 0.31 H new ATOM 0 HZ2 LYS A 32 -6.915 3.399 -2.363 1.00 0.31 H new ATOM 0 HZ3 LYS A 32 -5.957 2.683 -3.567 1.00 0.31 H new ATOM 449 N LYS A 33 -6.164 -2.218 -4.869 1.00 0.39 N ATOM 450 CA LYS A 33 -4.764 -2.304 -5.266 1.00 0.40 C ATOM 451 C LYS A 33 -4.352 -1.085 -6.081 1.00 0.41 C ATOM 452 O LYS A 33 -4.868 -0.848 -7.176 1.00 0.56 O ATOM 453 CB LYS A 33 -4.528 -3.577 -6.087 1.00 0.52 C ATOM 454 CG LYS A 33 -3.075 -3.611 -6.592 1.00 0.56 C ATOM 455 CD LYS A 33 -3.045 -3.480 -8.124 1.00 0.75 C ATOM 456 CE LYS A 33 -2.371 -2.163 -8.526 1.00 0.75 C ATOM 457 NZ LYS A 33 -1.031 -2.074 -7.878 1.00 0.76 N ATOM 0 H LYS A 33 -6.834 -2.471 -5.595 1.00 0.39 H new ATOM 0 HA LYS A 33 -4.157 -2.337 -4.361 1.00 0.40 H new ATOM 0 HB2 LYS A 33 -4.731 -4.457 -5.477 1.00 0.52 H new ATOM 0 HB3 LYS A 33 -5.217 -3.609 -6.931 1.00 0.52 H new ATOM 0 HG2 LYS A 33 -2.505 -2.800 -6.139 1.00 0.56 H new ATOM 0 HG3 LYS A 33 -2.598 -4.543 -6.290 1.00 0.56 H new ATOM 0 HD2 LYS A 33 -2.505 -4.321 -8.558 1.00 0.75 H new ATOM 0 HD3 LYS A 33 -4.060 -3.514 -8.520 1.00 0.75 H new ATOM 0 HE2 LYS A 33 -2.267 -2.111 -9.610 1.00 0.75 H new ATOM 0 HE3 LYS A 33 -2.990 -1.318 -8.224 1.00 0.75 H new ATOM 0 HZ1 LYS A 33 -0.381 -1.549 -8.496 1.00 0.76 H new ATOM 0 HZ2 LYS A 33 -1.118 -1.580 -6.967 1.00 0.76 H new ATOM 0 HZ3 LYS A 33 -0.659 -3.032 -7.718 1.00 0.76 H new ATOM 471 N ASP A 34 -3.415 -0.327 -5.538 1.00 0.37 N ATOM 472 CA ASP A 34 -2.913 0.864 -6.203 1.00 0.42 C ATOM 473 C ASP A 34 -1.532 0.601 -6.802 1.00 0.53 C ATOM 474 O ASP A 34 -0.894 -0.350 -6.376 1.00 0.60 O ATOM 475 CB ASP A 34 -2.831 1.996 -5.188 1.00 0.40 C ATOM 476 CG ASP A 34 -4.226 2.551 -4.926 1.00 0.37 C ATOM 477 OD1 ASP A 34 -4.668 3.383 -5.696 1.00 0.50 O ATOM 478 OD2 ASP A 34 -4.840 2.136 -3.951 1.00 0.34 O ATOM 479 OXT ASP A 34 -1.138 1.339 -7.686 1.00 0.70 O ATOM 0 H ASP A 34 -2.984 -0.516 -4.633 1.00 0.37 H new ATOM 0 HA ASP A 34 -3.590 1.138 -7.012 1.00 0.42 H new ATOM 0 HB2 ASP A 34 -2.393 1.633 -4.258 1.00 0.40 H new ATOM 0 HB3 ASP A 34 -2.179 2.786 -5.561 1.00 0.40 H new