USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 205 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 Single : A 5 LYS NZ :NH3+ 135:sc= -0.0865 (180deg=-0.493) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.804 F(o=-3.8!,f=-0.8) USER MOD Single : A 13 THR OG1 : rot -46:sc= 0.836 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 10.153 -1.996 -0.098 1.00 0.00 N ATOM 11 CA CYS A 2 9.678 -3.197 -0.763 1.00 0.00 C ATOM 12 C CYS A 2 8.794 -2.815 -1.944 1.00 0.00 C ATOM 13 O CYS A 2 7.799 -3.477 -2.251 1.00 0.00 O ATOM 14 CB CYS A 2 8.901 -4.057 0.230 1.00 0.00 C ATOM 15 SG CYS A 2 9.738 -4.293 1.839 1.00 0.00 S ATOM 0 HA CYS A 2 10.528 -3.770 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.927 -3.600 0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.719 -5.034 -0.218 1.00 0.00 H new ATOM 20 N ALA A 3 9.169 -1.729 -2.599 1.00 0.00 N ATOM 21 CA ALA A 3 8.434 -1.221 -3.746 1.00 0.00 C ATOM 22 C ALA A 3 8.736 -2.030 -4.998 1.00 0.00 C ATOM 23 O ALA A 3 9.463 -1.582 -5.883 1.00 0.00 O ATOM 24 CB ALA A 3 8.755 0.241 -3.977 1.00 0.00 C ATOM 0 H ALA A 3 9.989 -1.176 -2.352 1.00 0.00 H new ATOM 0 HA ALA A 3 7.370 -1.319 -3.529 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.196 0.604 -4.839 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.477 0.818 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.823 0.354 -4.163 1.00 0.00 H new ATOM 30 N GLY A 4 8.176 -3.225 -5.053 1.00 0.00 N ATOM 31 CA GLY A 4 8.382 -4.106 -6.189 1.00 0.00 C ATOM 32 C GLY A 4 7.892 -3.496 -7.488 1.00 0.00 C ATOM 33 O GLY A 4 8.549 -3.609 -8.523 1.00 0.00 O ATOM 0 H GLY A 4 7.575 -3.608 -4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.443 -4.339 -6.277 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.862 -5.048 -6.014 1.00 0.00 H new ATOM 37 N LYS A 5 6.738 -2.838 -7.427 1.00 0.00 N ATOM 38 CA LYS A 5 6.153 -2.189 -8.595 1.00 0.00 C ATOM 39 C LYS A 5 4.885 -1.443 -8.202 1.00 0.00 C ATOM 40 O LYS A 5 4.686 -0.293 -8.585 1.00 0.00 O ATOM 41 CB LYS A 5 5.831 -3.215 -9.689 1.00 0.00 C ATOM 42 CG LYS A 5 5.386 -2.584 -10.998 1.00 0.00 C ATOM 43 CD LYS A 5 5.175 -3.628 -12.080 1.00 0.00 C ATOM 44 CE LYS A 5 4.827 -2.982 -13.412 1.00 0.00 C ATOM 45 NZ LYS A 5 5.892 -2.046 -13.869 1.00 0.00 N ATOM 0 H LYS A 5 6.187 -2.740 -6.575 1.00 0.00 H new ATOM 0 HA LYS A 5 6.882 -1.480 -8.988 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.713 -3.829 -9.872 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.047 -3.882 -9.331 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.460 -2.031 -10.840 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.135 -1.864 -11.328 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.078 -4.228 -12.190 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.375 -4.306 -11.783 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.678 -3.757 -14.164 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.885 -2.442 -13.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.084 -2.205 -14.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.576 -1.065 -13.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.760 -2.213 -13.321 1.00 0.00 H new ATOM 59 N ALA A 6 4.035 -2.115 -7.436 1.00 0.00 N ATOM 60 CA ALA A 6 2.779 -1.537 -6.980 1.00 0.00 C ATOM 61 C ALA A 6 2.202 -2.384 -5.857 1.00 0.00 C ATOM 62 O ALA A 6 2.762 -3.425 -5.513 1.00 0.00 O ATOM 63 CB ALA A 6 1.785 -1.436 -8.131 1.00 0.00 C ATOM 0 H ALA A 6 4.196 -3.070 -7.115 1.00 0.00 H new ATOM 0 HA ALA A 6 2.970 -0.531 -6.606 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.853 -1.002 -7.770 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.200 -0.803 -8.916 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.590 -2.431 -8.532 1.00 0.00 H new ATOM 69 N CYS A 7 1.094 -1.939 -5.289 1.00 0.00 N ATOM 70 CA CYS A 7 0.445 -2.662 -4.209 1.00 0.00 C ATOM 71 C CYS A 7 -1.054 -2.380 -4.221 1.00 0.00 C ATOM 72 O CYS A 7 -1.514 -1.472 -4.913 1.00 0.00 O ATOM 73 CB CYS A 7 1.054 -2.271 -2.859 1.00 0.00 C ATOM 74 SG CYS A 7 0.575 -3.365 -1.484 1.00 0.00 S ATOM 0 H CYS A 7 0.623 -1.076 -5.560 1.00 0.00 H new ATOM 0 HA CYS A 7 0.603 -3.730 -4.357 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.140 -2.272 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.755 -1.251 -2.619 1.00 0.00 H new ATOM 79 N ASN A 8 -1.811 -3.155 -3.463 1.00 0.00 N ATOM 80 CA ASN A 8 -3.253 -2.989 -3.396 1.00 0.00 C ATOM 81 C ASN A 8 -3.752 -3.519 -2.056 1.00 0.00 C ATOM 82 O ASN A 8 -3.415 -4.638 -1.669 1.00 0.00 O ATOM 83 CB ASN A 8 -3.910 -3.745 -4.558 1.00 0.00 C ATOM 84 CG ASN A 8 -5.339 -3.317 -4.857 1.00 0.00 C ATOM 85 OD1 ASN A 8 -5.841 -2.317 -4.153 1.00 0.00 O flip ATOM 86 ND2 ASN A 8 -5.987 -3.876 -5.735 1.00 0.00 N flip ATOM 0 H ASN A 8 -1.448 -3.910 -2.882 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.515 -1.934 -3.479 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.306 -3.605 -5.455 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.902 -4.811 -4.332 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.574 -4.645 -6.262 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.939 -3.572 -5.938 1.00 0.00 H new ATOM 93 N LEU A 9 -4.525 -2.703 -1.341 1.00 0.00 N ATOM 94 CA LEU A 9 -5.051 -3.073 -0.024 1.00 0.00 C ATOM 95 C LEU A 9 -6.149 -4.140 -0.109 1.00 0.00 C ATOM 96 O LEU A 9 -7.214 -3.998 0.489 1.00 0.00 O ATOM 97 CB LEU A 9 -5.585 -1.834 0.713 1.00 0.00 C ATOM 98 CG LEU A 9 -4.534 -0.978 1.437 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.720 -1.830 2.398 1.00 0.00 C ATOM 100 CD2 LEU A 9 -3.623 -0.268 0.447 1.00 0.00 C ATOM 0 H LEU A 9 -4.804 -1.773 -1.654 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.220 -3.501 0.536 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.105 -1.203 -0.007 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.325 -2.161 1.444 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.061 -0.216 2.011 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.981 -1.206 2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.383 -2.277 3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.212 -2.619 1.844 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.891 0.329 0.990 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.106 -1.006 -0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.219 0.383 -0.193 1.00 0.00 H new ATOM 112 N LEU A 10 -5.873 -5.211 -0.836 1.00 0.00 N ATOM 113 CA LEU A 10 -6.814 -6.311 -0.978 1.00 0.00 C ATOM 114 C LEU A 10 -6.441 -7.433 -0.020 1.00 0.00 C ATOM 115 O LEU A 10 -7.296 -8.175 0.458 1.00 0.00 O ATOM 116 CB LEU A 10 -6.830 -6.836 -2.416 1.00 0.00 C ATOM 117 CG LEU A 10 -7.439 -5.892 -3.455 1.00 0.00 C ATOM 118 CD1 LEU A 10 -7.484 -6.567 -4.817 1.00 0.00 C ATOM 119 CD2 LEU A 10 -8.834 -5.455 -3.030 1.00 0.00 C ATOM 0 H LEU A 10 -4.997 -5.342 -1.341 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.812 -5.944 -0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.806 -7.063 -2.713 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.383 -7.775 -2.435 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.810 -5.004 -3.527 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.919 -5.885 -5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.473 -6.831 -5.126 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.092 -7.469 -4.756 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.250 -4.784 -3.782 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.475 -6.331 -2.931 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.777 -4.937 -2.073 1.00 0.00 H new ATOM 131 N GLY A 11 -5.149 -7.544 0.251 1.00 0.00 N ATOM 132 CA GLY A 11 -4.651 -8.565 1.144 1.00 0.00 C ATOM 133 C GLY A 11 -3.152 -8.465 1.313 1.00 0.00 C ATOM 134 O GLY A 11 -2.612 -7.367 1.452 1.00 0.00 O ATOM 0 H GLY A 11 -4.429 -6.935 -0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.136 -8.469 2.116 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.910 -9.549 0.754 1.00 0.00 H new ATOM 138 N LEU A 12 -2.471 -9.599 1.272 1.00 0.00 N ATOM 139 CA LEU A 12 -1.030 -9.614 1.398 1.00 0.00 C ATOM 140 C LEU A 12 -0.406 -9.639 0.013 1.00 0.00 C ATOM 141 O LEU A 12 -0.750 -10.479 -0.816 1.00 0.00 O ATOM 142 CB LEU A 12 -0.547 -10.814 2.234 1.00 0.00 C ATOM 143 CG LEU A 12 -0.816 -12.208 1.648 1.00 0.00 C ATOM 144 CD1 LEU A 12 0.084 -13.239 2.310 1.00 0.00 C ATOM 145 CD2 LEU A 12 -2.276 -12.604 1.828 1.00 0.00 C ATOM 0 H LEU A 12 -2.896 -10.518 1.152 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.717 -8.711 1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.527 -10.711 2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.019 -10.759 3.215 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.598 -12.173 0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.116 -14.223 1.886 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.127 -12.975 2.138 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.113 -13.259 3.382 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.439 -13.595 1.404 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.521 -12.619 2.890 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.914 -11.882 1.319 1.00 0.00 H new ATOM 157 N THR A 13 0.490 -8.707 -0.238 1.00 0.00 N ATOM 158 CA THR A 13 1.141 -8.620 -1.528 1.00 0.00 C ATOM 159 C THR A 13 2.428 -7.797 -1.418 1.00 0.00 C ATOM 160 O THR A 13 2.740 -6.966 -2.274 1.00 0.00 O ATOM 161 CB THR A 13 0.188 -8.018 -2.593 1.00 0.00 C ATOM 162 OG1 THR A 13 0.845 -7.913 -3.862 1.00 0.00 O ATOM 163 CG2 THR A 13 -0.324 -6.648 -2.165 1.00 0.00 C ATOM 0 H THR A 13 0.784 -7.999 0.435 1.00 0.00 H new ATOM 0 HA THR A 13 1.402 -9.628 -1.850 1.00 0.00 H new ATOM 0 HB THR A 13 -0.663 -8.692 -2.688 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.736 -7.525 -3.738 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.989 -6.252 -2.932 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.868 -6.740 -1.225 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.519 -5.970 -2.031 1.00 0.00 H new ATOM 171 N CYS A 14 3.177 -8.049 -0.355 1.00 0.00 N ATOM 172 CA CYS A 14 4.431 -7.355 -0.115 1.00 0.00 C ATOM 173 C CYS A 14 5.212 -8.078 0.972 1.00 0.00 C ATOM 174 O CYS A 14 4.707 -9.028 1.578 1.00 0.00 O ATOM 175 CB CYS A 14 4.183 -5.900 0.299 1.00 0.00 C ATOM 176 SG CYS A 14 5.658 -4.835 0.197 1.00 0.00 S ATOM 0 H CYS A 14 2.934 -8.735 0.360 1.00 0.00 H new ATOM 0 HA CYS A 14 5.008 -7.351 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.401 -5.481 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.806 -5.884 1.322 1.00 0.00 H new ATOM 181 N ASP A 15 6.432 -7.627 1.208 1.00 0.00 N ATOM 182 CA ASP A 15 7.302 -8.218 2.217 1.00 0.00 C ATOM 183 C ASP A 15 6.781 -7.932 3.618 1.00 0.00 C ATOM 184 O ASP A 15 6.146 -6.901 3.859 1.00 0.00 O ATOM 185 CB ASP A 15 8.730 -7.687 2.075 1.00 0.00 C ATOM 186 CG ASP A 15 9.380 -8.123 0.778 1.00 0.00 C ATOM 187 OD1 ASP A 15 9.592 -9.340 0.601 1.00 0.00 O ATOM 188 OD2 ASP A 15 9.664 -7.246 -0.066 1.00 0.00 O ATOM 0 H ASP A 15 6.849 -6.842 0.708 1.00 0.00 H new ATOM 0 HA ASP A 15 7.309 -9.297 2.062 1.00 0.00 H new ATOM 0 HB2 ASP A 15 8.717 -6.598 2.124 1.00 0.00 H new ATOM 0 HB3 ASP A 15 9.330 -8.037 2.915 1.00 0.00 H new ATOM 193 N ALA A 16 7.050 -8.852 4.535 1.00 0.00 N ATOM 194 CA ALA A 16 6.615 -8.722 5.922 1.00 0.00 C ATOM 195 C ALA A 16 7.430 -7.667 6.669 1.00 0.00 C ATOM 196 O ALA A 16 8.200 -7.983 7.576 1.00 0.00 O ATOM 197 CB ALA A 16 6.700 -10.068 6.630 1.00 0.00 C ATOM 0 H ALA A 16 7.573 -9.706 4.341 1.00 0.00 H new ATOM 0 HA ALA A 16 5.576 -8.391 5.918 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.373 -9.957 7.664 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.058 -10.788 6.122 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.730 -10.424 6.612 1.00 0.00 H new ATOM 203 N GLY A 17 7.254 -6.420 6.271 1.00 0.00 N ATOM 204 CA GLY A 17 7.966 -5.323 6.889 1.00 0.00 C ATOM 205 C GLY A 17 7.519 -3.993 6.326 1.00 0.00 C ATOM 206 O GLY A 17 7.408 -3.002 7.046 1.00 0.00 O ATOM 0 H GLY A 17 6.621 -6.144 5.520 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.799 -5.339 7.966 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.037 -5.446 6.730 1.00 0.00 H new ATOM 210 N CYS A 18 7.246 -3.982 5.032 1.00 0.00 N ATOM 211 CA CYS A 18 6.792 -2.788 4.357 1.00 0.00 C ATOM 212 C CYS A 18 5.274 -2.787 4.279 1.00 0.00 C ATOM 213 O CYS A 18 4.664 -3.724 3.765 1.00 0.00 O ATOM 214 CB CYS A 18 7.394 -2.711 2.954 1.00 0.00 C ATOM 215 SG CYS A 18 9.217 -2.655 2.924 1.00 0.00 S ATOM 0 H CYS A 18 7.334 -4.798 4.427 1.00 0.00 H new ATOM 0 HA CYS A 18 7.119 -1.915 4.922 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.059 -3.574 2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.006 -1.824 2.453 1.00 0.00 H new ATOM 220 N PHE A 19 4.672 -1.739 4.802 1.00 0.00 N ATOM 221 CA PHE A 19 3.224 -1.617 4.795 1.00 0.00 C ATOM 222 C PHE A 19 2.731 -1.163 3.426 1.00 0.00 C ATOM 223 O PHE A 19 3.357 -0.327 2.770 1.00 0.00 O ATOM 224 CB PHE A 19 2.744 -0.659 5.901 1.00 0.00 C ATOM 225 CG PHE A 19 3.256 0.755 5.789 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.618 1.684 4.977 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.374 1.153 6.504 1.00 0.00 C ATOM 228 CE1 PHE A 19 3.087 2.980 4.883 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.848 2.448 6.412 1.00 0.00 C ATOM 230 CZ PHE A 19 4.204 3.362 5.601 1.00 0.00 C ATOM 0 H PHE A 19 5.161 -0.957 5.238 1.00 0.00 H new ATOM 0 HA PHE A 19 2.799 -2.600 5.001 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.654 -0.636 5.893 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.047 -1.063 6.867 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.745 1.390 4.413 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.881 0.443 7.141 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.581 3.694 4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.721 2.745 6.974 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.573 4.374 5.528 1.00 0.00 H new ATOM 240 N CYS A 20 1.611 -1.723 2.998 1.00 0.00 N ATOM 241 CA CYS A 20 1.029 -1.377 1.714 1.00 0.00 C ATOM 242 C CYS A 20 0.414 0.013 1.797 1.00 0.00 C ATOM 243 O CYS A 20 -0.577 0.219 2.498 1.00 0.00 O ATOM 244 CB CYS A 20 -0.030 -2.409 1.324 1.00 0.00 C ATOM 245 SG CYS A 20 -0.680 -2.227 -0.368 1.00 0.00 S ATOM 0 H CYS A 20 1.086 -2.422 3.524 1.00 0.00 H new ATOM 0 HA CYS A 20 1.806 -1.377 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.397 -3.406 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.860 -2.342 2.027 1.00 0.00 H new ATOM 250 N ARG A 21 1.010 0.968 1.102 1.00 0.00 N ATOM 251 CA ARG A 21 0.514 2.331 1.126 1.00 0.00 C ATOM 252 C ARG A 21 -0.423 2.585 -0.044 1.00 0.00 C ATOM 253 O ARG A 21 -0.086 2.298 -1.193 1.00 0.00 O ATOM 254 CB ARG A 21 1.673 3.325 1.067 1.00 0.00 C ATOM 255 CG ARG A 21 1.296 4.720 1.537 1.00 0.00 C ATOM 256 CD ARG A 21 1.995 5.796 0.720 1.00 0.00 C ATOM 257 NE ARG A 21 1.271 6.095 -0.520 1.00 0.00 N ATOM 258 CZ ARG A 21 1.727 6.883 -1.495 1.00 0.00 C ATOM 259 NH1 ARG A 21 2.950 7.399 -1.421 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.958 7.151 -2.544 1.00 0.00 N ATOM 0 H ARG A 21 1.834 0.824 0.518 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.033 2.469 2.058 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.493 2.952 1.681 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.041 3.382 0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.216 4.850 1.462 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.559 4.833 2.589 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.085 6.704 1.316 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.007 5.470 0.480 1.00 0.00 H new ATOM 0 HE ARG A 21 0.352 5.670 -0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.543 7.193 -0.617 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.296 8.001 -2.168 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.020 6.755 -2.603 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.305 7.753 -3.290 1.00 0.00 H new ATOM 274 N PRO A 22 -1.601 3.154 0.227 1.00 0.00 N ATOM 275 CA PRO A 22 -2.568 3.476 -0.813 1.00 0.00 C ATOM 276 C PRO A 22 -2.107 4.673 -1.626 1.00 0.00 C ATOM 277 O PRO A 22 -1.261 5.447 -1.170 1.00 0.00 O ATOM 278 CB PRO A 22 -3.843 3.808 -0.045 1.00 0.00 C ATOM 279 CG PRO A 22 -3.385 4.242 1.308 1.00 0.00 C ATOM 280 CD PRO A 22 -2.064 3.561 1.565 1.00 0.00 C ATOM 0 HA PRO A 22 -2.705 2.660 -1.523 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.407 4.598 -0.541 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.500 2.941 0.021 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.275 5.326 1.349 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.115 3.967 2.069 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.354 4.236 2.044 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.181 2.701 2.225 1.00 0.00 H new ATOM 288 N ASP A 23 -2.645 4.817 -2.823 1.00 0.00 N ATOM 289 CA ASP A 23 -2.270 5.923 -3.697 1.00 0.00 C ATOM 290 C ASP A 23 -2.586 7.255 -3.027 1.00 0.00 C ATOM 291 O ASP A 23 -1.713 8.110 -2.872 1.00 0.00 O ATOM 292 CB ASP A 23 -3.008 5.823 -5.029 1.00 0.00 C ATOM 293 CG ASP A 23 -2.453 6.775 -6.072 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.385 7.373 -5.826 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.078 6.903 -7.145 1.00 0.00 O ATOM 0 H ASP A 23 -3.343 4.185 -3.216 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.198 5.866 -3.885 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.941 4.801 -5.402 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.065 6.037 -4.872 1.00 0.00 H new ATOM 300 N GLY A 24 -3.829 7.412 -2.598 1.00 0.00 N ATOM 301 CA GLY A 24 -4.229 8.626 -1.931 1.00 0.00 C ATOM 302 C GLY A 24 -5.469 8.428 -1.089 1.00 0.00 C ATOM 303 O GLY A 24 -5.650 7.379 -0.470 1.00 0.00 O ATOM 0 H GLY A 24 -4.568 6.716 -2.702 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.414 8.978 -1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.415 9.403 -2.673 1.00 0.00 H new ATOM 307 N VAL A 25 -6.325 9.435 -1.068 1.00 0.00 N ATOM 308 CA VAL A 25 -7.554 9.376 -0.297 1.00 0.00 C ATOM 309 C VAL A 25 -8.644 8.612 -1.040 1.00 0.00 C ATOM 310 O VAL A 25 -8.914 8.867 -2.212 1.00 0.00 O ATOM 311 CB VAL A 25 -8.066 10.788 0.074 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.138 11.440 1.087 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.199 11.667 -1.164 1.00 0.00 C ATOM 0 H VAL A 25 -6.190 10.307 -1.579 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.318 8.842 0.623 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.054 10.681 0.521 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.512 12.433 1.337 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.097 10.829 1.989 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.138 11.526 0.662 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.561 12.653 -0.873 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.227 11.765 -1.647 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.905 11.212 -1.859 1.00 0.00 H new ATOM 323 N GLY A 26 -9.263 7.677 -0.335 1.00 0.00 N ATOM 324 CA GLY A 26 -10.329 6.874 -0.909 1.00 0.00 C ATOM 325 C GLY A 26 -9.860 5.959 -2.024 1.00 0.00 C ATOM 326 O GLY A 26 -10.611 5.671 -2.953 1.00 0.00 O ATOM 0 H GLY A 26 -9.044 7.456 0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.784 6.272 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.105 7.535 -1.294 1.00 0.00 H new ATOM 330 N ILE A 27 -8.624 5.487 -1.929 1.00 0.00 N ATOM 331 CA ILE A 27 -8.080 4.591 -2.938 1.00 0.00 C ATOM 332 C ILE A 27 -7.499 3.354 -2.272 1.00 0.00 C ATOM 333 O ILE A 27 -6.766 3.450 -1.291 1.00 0.00 O ATOM 334 CB ILE A 27 -6.983 5.261 -3.791 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.432 6.652 -4.257 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.640 4.387 -4.991 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.383 7.402 -5.051 1.00 0.00 C ATOM 0 H ILE A 27 -7.983 5.709 -1.167 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.903 4.321 -3.600 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.092 5.377 -3.175 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.329 6.548 -4.867 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.706 7.245 -3.385 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.865 4.872 -5.584 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.280 3.418 -4.645 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.530 4.245 -5.604 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.776 8.376 -5.344 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.492 7.540 -4.438 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.125 6.831 -5.943 1.00 0.00 H new ATOM 349 N VAL A 28 -7.841 2.197 -2.808 1.00 0.00 N ATOM 350 CA VAL A 28 -7.366 0.928 -2.271 1.00 0.00 C ATOM 351 C VAL A 28 -6.046 0.514 -2.911 1.00 0.00 C ATOM 352 O VAL A 28 -5.233 -0.176 -2.299 1.00 0.00 O ATOM 353 CB VAL A 28 -8.405 -0.200 -2.463 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.626 0.049 -1.591 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.808 -0.323 -3.926 1.00 0.00 C ATOM 0 H VAL A 28 -8.450 2.106 -3.621 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.211 1.081 -1.203 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.947 -1.141 -2.158 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.348 -0.754 -1.738 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.325 0.079 -0.544 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.081 1.001 -1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.540 -1.123 -4.036 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.245 0.617 -4.263 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.928 -0.551 -4.528 1.00 0.00 H new ATOM 365 N ALA A 29 -5.841 0.929 -4.150 1.00 0.00 N ATOM 366 CA ALA A 29 -4.622 0.602 -4.870 1.00 0.00 C ATOM 367 C ALA A 29 -3.526 1.594 -4.518 1.00 0.00 C ATOM 368 O ALA A 29 -3.815 2.740 -4.176 1.00 0.00 O ATOM 369 CB ALA A 29 -4.880 0.583 -6.368 1.00 0.00 C ATOM 0 H ALA A 29 -6.505 1.494 -4.679 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.291 -0.393 -4.573 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.957 0.337 -6.893 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.639 -0.165 -6.597 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.229 1.564 -6.690 1.00 0.00 H new ATOM 375 N GLY A 30 -2.279 1.156 -4.586 1.00 0.00 N ATOM 376 CA GLY A 30 -1.173 2.032 -4.263 1.00 0.00 C ATOM 377 C GLY A 30 0.171 1.394 -4.535 1.00 0.00 C ATOM 378 O GLY A 30 0.362 0.739 -5.560 1.00 0.00 O ATOM 0 H GLY A 30 -2.013 0.210 -4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.260 2.950 -4.844 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.232 2.313 -3.212 1.00 0.00 H new ATOM 382 N VAL A 31 1.104 1.576 -3.613 1.00 0.00 N ATOM 383 CA VAL A 31 2.438 1.016 -3.751 1.00 0.00 C ATOM 384 C VAL A 31 3.040 0.738 -2.374 1.00 0.00 C ATOM 385 O VAL A 31 2.825 1.496 -1.428 1.00 0.00 O ATOM 386 CB VAL A 31 3.365 1.960 -4.561 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.551 3.295 -3.853 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.710 1.300 -4.834 1.00 0.00 C ATOM 0 H VAL A 31 0.960 2.111 -2.756 1.00 0.00 H new ATOM 0 HA VAL A 31 2.353 0.077 -4.299 1.00 0.00 H new ATOM 0 HB VAL A 31 2.882 2.156 -5.518 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.206 3.933 -4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.583 3.781 -3.732 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.998 3.128 -2.873 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.341 1.982 -5.403 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.196 1.060 -3.888 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.557 0.385 -5.406 1.00 0.00 H new ATOM 398 N CYS A 32 3.776 -0.357 -2.265 1.00 0.00 N ATOM 399 CA CYS A 32 4.400 -0.729 -1.007 1.00 0.00 C ATOM 400 C CYS A 32 5.608 0.167 -0.754 1.00 0.00 C ATOM 401 O CYS A 32 6.377 0.449 -1.674 1.00 0.00 O ATOM 402 CB CYS A 32 4.816 -2.201 -1.042 1.00 0.00 C ATOM 403 SG CYS A 32 4.964 -2.971 0.600 1.00 0.00 S ATOM 0 H CYS A 32 3.955 -1.003 -3.033 1.00 0.00 H new ATOM 0 HA CYS A 32 3.686 -0.596 -0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.087 -2.760 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.772 -2.285 -1.558 1.00 0.00 H new ATOM 408 N VAL A 33 5.755 0.634 0.479 1.00 0.00 N ATOM 409 CA VAL A 33 6.858 1.520 0.838 1.00 0.00 C ATOM 410 C VAL A 33 8.178 0.765 0.956 1.00 0.00 C ATOM 411 O VAL A 33 8.179 -0.475 0.827 1.00 0.00 O ATOM 412 CB VAL A 33 6.580 2.258 2.163 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.361 3.156 2.027 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.398 1.267 3.303 1.00 0.00 C ATOM 415 OXT VAL A 33 9.216 1.414 1.196 1.00 0.00 O ATOM 0 H VAL A 33 5.124 0.414 1.250 1.00 0.00 H new ATOM 0 HA VAL A 33 6.940 2.248 0.031 1.00 0.00 H new ATOM 0 HB VAL A 33 7.441 2.885 2.395 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.180 3.669 2.972 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.537 3.892 1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.491 2.552 1.769 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.203 1.809 4.228 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.557 0.610 3.083 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.304 0.671 3.415 1.00 0.00 H new