USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=2 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+ -165:sc= -0.0549 (180deg=-0.33) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 13 THR OG1 : rot -61:sc= 0.616 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 10.199 -1.508 -0.199 1.00 0.00 N ATOM 11 CA CYS A 2 9.715 -2.729 -0.813 1.00 0.00 C ATOM 12 C CYS A 2 8.792 -2.394 -1.978 1.00 0.00 C ATOM 13 O CYS A 2 7.820 -3.102 -2.257 1.00 0.00 O ATOM 14 CB CYS A 2 8.970 -3.561 0.228 1.00 0.00 C ATOM 15 SG CYS A 2 9.889 -3.813 1.787 1.00 0.00 S ATOM 0 HA CYS A 2 10.560 -3.304 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.021 -3.074 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.734 -4.534 -0.203 1.00 0.00 H new ATOM 20 N ALA A 3 9.104 -1.297 -2.650 1.00 0.00 N ATOM 21 CA ALA A 3 8.319 -0.832 -3.783 1.00 0.00 C ATOM 22 C ALA A 3 8.619 -1.640 -5.036 1.00 0.00 C ATOM 23 O ALA A 3 9.418 -1.232 -5.875 1.00 0.00 O ATOM 24 CB ALA A 3 8.572 0.641 -4.036 1.00 0.00 C ATOM 0 H ALA A 3 9.905 -0.706 -2.427 1.00 0.00 H new ATOM 0 HA ALA A 3 7.267 -0.973 -3.536 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.977 0.972 -4.887 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.292 1.215 -3.153 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.629 0.797 -4.251 1.00 0.00 H new ATOM 30 N GLY A 4 7.970 -2.785 -5.149 1.00 0.00 N ATOM 31 CA GLY A 4 8.165 -3.646 -6.301 1.00 0.00 C ATOM 32 C GLY A 4 7.640 -3.013 -7.574 1.00 0.00 C ATOM 33 O GLY A 4 8.293 -3.059 -8.615 1.00 0.00 O ATOM 0 H GLY A 4 7.306 -3.139 -4.460 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.227 -3.865 -6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.660 -4.597 -6.133 1.00 0.00 H new ATOM 37 N LYS A 5 6.457 -2.408 -7.474 1.00 0.00 N ATOM 38 CA LYS A 5 5.823 -1.739 -8.606 1.00 0.00 C ATOM 39 C LYS A 5 4.491 -1.137 -8.180 1.00 0.00 C ATOM 40 O LYS A 5 4.179 0.005 -8.507 1.00 0.00 O ATOM 41 CB LYS A 5 5.591 -2.710 -9.770 1.00 0.00 C ATOM 42 CG LYS A 5 5.052 -2.033 -11.020 1.00 0.00 C ATOM 43 CD LYS A 5 4.752 -3.037 -12.119 1.00 0.00 C ATOM 44 CE LYS A 5 4.227 -2.347 -13.369 1.00 0.00 C ATOM 45 NZ LYS A 5 3.000 -1.549 -13.089 1.00 0.00 N ATOM 0 H LYS A 5 5.915 -2.368 -6.611 1.00 0.00 H new ATOM 0 HA LYS A 5 6.495 -0.949 -8.942 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.530 -3.208 -10.011 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.892 -3.484 -9.454 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.144 -1.482 -10.773 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.778 -1.305 -11.381 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.656 -3.595 -12.362 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.017 -3.760 -11.764 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.000 -1.694 -13.775 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.008 -3.094 -14.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.531 -1.307 -13.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.350 -2.107 -12.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.261 -0.676 -12.588 1.00 0.00 H new ATOM 59 N ALA A 6 3.707 -1.926 -7.453 1.00 0.00 N ATOM 60 CA ALA A 6 2.397 -1.497 -6.979 1.00 0.00 C ATOM 61 C ALA A 6 1.888 -2.457 -5.914 1.00 0.00 C ATOM 62 O ALA A 6 2.298 -3.616 -5.874 1.00 0.00 O ATOM 63 CB ALA A 6 1.407 -1.420 -8.134 1.00 0.00 C ATOM 0 H ALA A 6 3.960 -2.875 -7.177 1.00 0.00 H new ATOM 0 HA ALA A 6 2.495 -0.503 -6.543 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.435 -1.098 -7.759 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.766 -0.705 -8.874 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.310 -2.402 -8.596 1.00 0.00 H new ATOM 69 N CYS A 7 1.007 -1.972 -5.055 1.00 0.00 N ATOM 70 CA CYS A 7 0.443 -2.791 -3.993 1.00 0.00 C ATOM 71 C CYS A 7 -0.952 -2.300 -3.628 1.00 0.00 C ATOM 72 O CYS A 7 -1.140 -1.130 -3.310 1.00 0.00 O ATOM 73 CB CYS A 7 1.343 -2.765 -2.752 1.00 0.00 C ATOM 74 SG CYS A 7 0.714 -3.751 -1.352 1.00 0.00 S ATOM 0 H CYS A 7 0.665 -1.011 -5.072 1.00 0.00 H new ATOM 0 HA CYS A 7 0.376 -3.817 -4.356 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.332 -3.133 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.466 -1.732 -2.428 1.00 0.00 H new ATOM 79 N ASN A 8 -1.920 -3.199 -3.662 1.00 0.00 N ATOM 80 CA ASN A 8 -3.289 -2.850 -3.313 1.00 0.00 C ATOM 81 C ASN A 8 -3.495 -3.023 -1.817 1.00 0.00 C ATOM 82 O ASN A 8 -2.994 -3.985 -1.228 1.00 0.00 O ATOM 83 CB ASN A 8 -4.290 -3.713 -4.085 1.00 0.00 C ATOM 84 CG ASN A 8 -4.450 -3.276 -5.529 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.484 -3.213 -6.284 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.679 -2.976 -5.924 1.00 0.00 N ATOM 0 H ASN A 8 -1.786 -4.175 -3.927 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.461 -1.809 -3.585 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.963 -4.753 -4.059 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.259 -3.671 -3.588 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.848 -2.680 -6.886 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.456 -3.041 -5.266 1.00 0.00 H new ATOM 93 N LEU A 9 -4.221 -2.091 -1.210 1.00 0.00 N ATOM 94 CA LEU A 9 -4.497 -2.118 0.227 1.00 0.00 C ATOM 95 C LEU A 9 -5.486 -3.234 0.580 1.00 0.00 C ATOM 96 O LEU A 9 -6.530 -2.996 1.186 1.00 0.00 O ATOM 97 CB LEU A 9 -5.036 -0.755 0.678 1.00 0.00 C ATOM 98 CG LEU A 9 -5.161 -0.563 2.193 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.801 -0.676 2.863 1.00 0.00 C ATOM 100 CD2 LEU A 9 -5.801 0.781 2.505 1.00 0.00 C ATOM 0 H LEU A 9 -4.635 -1.296 -1.696 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.566 -2.324 0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.382 0.023 0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.018 -0.605 0.228 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.801 -1.352 2.588 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.912 -0.537 3.938 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.379 -1.662 2.667 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.135 0.089 2.465 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.883 0.903 3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.185 1.581 2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.794 0.823 2.059 1.00 0.00 H new ATOM 112 N LEU A 10 -5.143 -4.451 0.190 1.00 0.00 N ATOM 113 CA LEU A 10 -5.967 -5.621 0.446 1.00 0.00 C ATOM 114 C LEU A 10 -5.070 -6.803 0.783 1.00 0.00 C ATOM 115 O LEU A 10 -5.389 -7.952 0.486 1.00 0.00 O ATOM 116 CB LEU A 10 -6.826 -5.950 -0.783 1.00 0.00 C ATOM 117 CG LEU A 10 -7.877 -4.901 -1.156 1.00 0.00 C ATOM 118 CD1 LEU A 10 -8.510 -5.235 -2.497 1.00 0.00 C ATOM 119 CD2 LEU A 10 -8.945 -4.808 -0.075 1.00 0.00 C ATOM 0 H LEU A 10 -4.281 -4.656 -0.315 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.630 -5.414 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.165 -6.096 -1.637 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.333 -6.899 -0.606 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.382 -3.933 -1.238 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.255 -4.479 -2.746 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.740 -5.254 -3.268 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.990 -6.212 -2.439 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.684 -4.058 -0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.435 -5.775 0.037 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.482 -4.524 0.870 1.00 0.00 H new ATOM 131 N GLY A 11 -3.937 -6.502 1.403 1.00 0.00 N ATOM 132 CA GLY A 11 -2.995 -7.533 1.777 1.00 0.00 C ATOM 133 C GLY A 11 -1.636 -6.961 2.117 1.00 0.00 C ATOM 134 O GLY A 11 -1.542 -5.912 2.752 1.00 0.00 O ATOM 0 H GLY A 11 -3.654 -5.555 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.382 -8.084 2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.894 -8.246 0.959 1.00 0.00 H new ATOM 138 N LEU A 12 -0.587 -7.649 1.688 1.00 0.00 N ATOM 139 CA LEU A 12 0.785 -7.220 1.940 1.00 0.00 C ATOM 140 C LEU A 12 1.716 -7.963 0.985 1.00 0.00 C ATOM 141 O LEU A 12 2.420 -8.892 1.376 1.00 0.00 O ATOM 142 CB LEU A 12 1.166 -7.500 3.406 1.00 0.00 C ATOM 143 CG LEU A 12 2.172 -6.527 4.042 1.00 0.00 C ATOM 144 CD1 LEU A 12 3.546 -6.650 3.402 1.00 0.00 C ATOM 145 CD2 LEU A 12 1.666 -5.096 3.944 1.00 0.00 C ATOM 0 H LEU A 12 -0.660 -8.517 1.157 1.00 0.00 H new ATOM 0 HA LEU A 12 0.877 -6.147 1.769 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.255 -7.491 4.005 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.578 -8.507 3.467 1.00 0.00 H new ATOM 0 HG LEU A 12 2.270 -6.793 5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.232 -5.948 3.876 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.919 -7.666 3.533 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.473 -6.424 2.338 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.391 -4.422 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.530 -4.829 2.896 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.713 -5.010 4.466 1.00 0.00 H new ATOM 157 N THR A 13 1.687 -7.567 -0.281 1.00 0.00 N ATOM 158 CA THR A 13 2.503 -8.204 -1.308 1.00 0.00 C ATOM 159 C THR A 13 3.943 -7.663 -1.317 1.00 0.00 C ATOM 160 O THR A 13 4.473 -7.260 -2.358 1.00 0.00 O ATOM 161 CB THR A 13 1.848 -8.057 -2.705 1.00 0.00 C ATOM 162 OG1 THR A 13 2.651 -8.690 -3.708 1.00 0.00 O ATOM 163 CG2 THR A 13 1.630 -6.594 -3.071 1.00 0.00 C ATOM 0 H THR A 13 1.104 -6.803 -0.623 1.00 0.00 H new ATOM 0 HA THR A 13 2.558 -9.265 -1.064 1.00 0.00 H new ATOM 0 HB THR A 13 0.875 -8.547 -2.660 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.534 -8.266 -3.735 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.169 -6.530 -4.057 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.976 -6.128 -2.334 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.589 -6.076 -3.085 1.00 0.00 H new ATOM 171 N CYS A 14 4.582 -7.683 -0.157 1.00 0.00 N ATOM 172 CA CYS A 14 5.960 -7.225 -0.031 1.00 0.00 C ATOM 173 C CYS A 14 6.588 -7.756 1.248 1.00 0.00 C ATOM 174 O CYS A 14 5.974 -8.545 1.970 1.00 0.00 O ATOM 175 CB CYS A 14 6.053 -5.693 -0.082 1.00 0.00 C ATOM 176 SG CYS A 14 4.587 -4.803 0.544 1.00 0.00 S ATOM 0 H CYS A 14 4.167 -8.013 0.715 1.00 0.00 H new ATOM 0 HA CYS A 14 6.516 -7.619 -0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.923 -5.379 0.495 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.229 -5.390 -1.114 1.00 0.00 H new ATOM 181 N ASP A 15 7.820 -7.338 1.502 1.00 0.00 N ATOM 182 CA ASP A 15 8.569 -7.777 2.677 1.00 0.00 C ATOM 183 C ASP A 15 7.863 -7.385 3.967 1.00 0.00 C ATOM 184 O ASP A 15 7.216 -6.336 4.043 1.00 0.00 O ATOM 185 CB ASP A 15 9.985 -7.193 2.669 1.00 0.00 C ATOM 186 CG ASP A 15 10.828 -7.687 1.505 1.00 0.00 C ATOM 187 OD1 ASP A 15 10.312 -8.477 0.686 1.00 0.00 O ATOM 188 OD2 ASP A 15 12.002 -7.280 1.412 1.00 0.00 O ATOM 0 H ASP A 15 8.329 -6.688 0.904 1.00 0.00 H new ATOM 0 HA ASP A 15 8.629 -8.864 2.633 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.923 -6.106 2.629 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.482 -7.449 3.604 1.00 0.00 H new ATOM 193 N ALA A 16 7.994 -8.243 4.976 1.00 0.00 N ATOM 194 CA ALA A 16 7.380 -8.026 6.284 1.00 0.00 C ATOM 195 C ALA A 16 8.036 -6.862 7.027 1.00 0.00 C ATOM 196 O ALA A 16 8.771 -7.057 7.995 1.00 0.00 O ATOM 197 CB ALA A 16 7.456 -9.299 7.115 1.00 0.00 C ATOM 0 H ALA A 16 8.529 -9.109 4.910 1.00 0.00 H new ATOM 0 HA ALA A 16 6.334 -7.766 6.125 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.996 -9.126 8.088 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.927 -10.101 6.601 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.500 -9.582 7.253 1.00 0.00 H new ATOM 203 N GLY A 17 7.766 -5.657 6.555 1.00 0.00 N ATOM 204 CA GLY A 17 8.320 -4.463 7.155 1.00 0.00 C ATOM 205 C GLY A 17 7.763 -3.224 6.497 1.00 0.00 C ATOM 206 O GLY A 17 7.474 -2.226 7.158 1.00 0.00 O ATOM 0 H GLY A 17 7.162 -5.483 5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.093 -4.447 8.221 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.406 -4.473 7.061 1.00 0.00 H new ATOM 210 N CYS A 18 7.590 -3.301 5.188 1.00 0.00 N ATOM 211 CA CYS A 18 7.045 -2.206 4.421 1.00 0.00 C ATOM 212 C CYS A 18 5.533 -2.331 4.364 1.00 0.00 C ATOM 213 O CYS A 18 4.999 -3.339 3.906 1.00 0.00 O ATOM 214 CB CYS A 18 7.614 -2.216 3.002 1.00 0.00 C ATOM 215 SG CYS A 18 9.436 -2.183 2.914 1.00 0.00 S ATOM 0 H CYS A 18 7.824 -4.124 4.633 1.00 0.00 H new ATOM 0 HA CYS A 18 7.318 -1.267 4.902 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.255 -3.107 2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.222 -1.355 2.461 1.00 0.00 H new ATOM 220 N PHE A 19 4.850 -1.310 4.837 1.00 0.00 N ATOM 221 CA PHE A 19 3.397 -1.311 4.836 1.00 0.00 C ATOM 222 C PHE A 19 2.870 -0.972 3.448 1.00 0.00 C ATOM 223 O PHE A 19 3.417 -0.107 2.757 1.00 0.00 O ATOM 224 CB PHE A 19 2.841 -0.334 5.887 1.00 0.00 C ATOM 225 CG PHE A 19 3.222 1.112 5.681 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.492 1.932 4.830 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.312 1.650 6.347 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.843 3.255 4.647 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.668 2.971 6.168 1.00 0.00 C ATOM 230 CZ PHE A 19 3.933 3.776 5.317 1.00 0.00 C ATOM 0 H PHE A 19 5.274 -0.468 5.227 1.00 0.00 H new ATOM 0 HA PHE A 19 3.056 -2.312 5.102 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.754 -0.410 5.892 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.187 -0.648 6.872 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.639 1.530 4.305 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.890 1.028 7.014 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.267 3.881 3.982 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.521 3.376 6.692 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.211 4.810 5.176 1.00 0.00 H new ATOM 240 N CYS A 20 1.809 -1.649 3.045 1.00 0.00 N ATOM 241 CA CYS A 20 1.206 -1.403 1.749 1.00 0.00 C ATOM 242 C CYS A 20 0.490 -0.060 1.796 1.00 0.00 C ATOM 243 O CYS A 20 -0.550 0.078 2.438 1.00 0.00 O ATOM 244 CB CYS A 20 0.233 -2.528 1.392 1.00 0.00 C ATOM 245 SG CYS A 20 -0.428 -2.440 -0.300 1.00 0.00 S ATOM 0 H CYS A 20 1.348 -2.373 3.597 1.00 0.00 H new ATOM 0 HA CYS A 20 1.976 -1.377 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.739 -3.485 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.599 -2.509 2.096 1.00 0.00 H new ATOM 250 N ARG A 21 1.077 0.936 1.157 1.00 0.00 N ATOM 251 CA ARG A 21 0.516 2.273 1.165 1.00 0.00 C ATOM 252 C ARG A 21 -0.396 2.509 -0.028 1.00 0.00 C ATOM 253 O ARG A 21 0.026 2.369 -1.176 1.00 0.00 O ATOM 254 CB ARG A 21 1.641 3.308 1.147 1.00 0.00 C ATOM 255 CG ARG A 21 1.170 4.737 1.354 1.00 0.00 C ATOM 256 CD ARG A 21 2.195 5.741 0.838 1.00 0.00 C ATOM 257 NE ARG A 21 2.293 5.728 -0.627 1.00 0.00 N ATOM 258 CZ ARG A 21 1.450 6.377 -1.445 1.00 0.00 C ATOM 259 NH1 ARG A 21 0.546 7.213 -0.948 1.00 0.00 N ATOM 260 NH2 ARG A 21 1.535 6.216 -2.763 1.00 0.00 N ATOM 0 H ARG A 21 1.943 0.843 0.626 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.077 2.375 2.074 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.363 3.058 1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.165 3.244 0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.221 4.887 0.840 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.989 4.912 2.415 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.922 6.742 1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.171 5.515 1.268 1.00 0.00 H new ATOM 0 HE ARG A 21 3.050 5.191 -1.050 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.490 7.364 0.059 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.093 7.704 -1.573 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.244 5.597 -3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.892 6.712 -3.380 1.00 0.00 H new ATOM 274 N PRO A 22 -1.643 2.920 0.228 1.00 0.00 N ATOM 275 CA PRO A 22 -2.592 3.232 -0.832 1.00 0.00 C ATOM 276 C PRO A 22 -2.142 4.484 -1.561 1.00 0.00 C ATOM 277 O PRO A 22 -1.368 5.265 -1.010 1.00 0.00 O ATOM 278 CB PRO A 22 -3.907 3.483 -0.104 1.00 0.00 C ATOM 279 CG PRO A 22 -3.517 3.848 1.291 1.00 0.00 C ATOM 280 CD PRO A 22 -2.203 3.163 1.567 1.00 0.00 C ATOM 0 HA PRO A 22 -2.679 2.438 -1.574 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.473 4.285 -0.578 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.540 2.596 -0.117 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.419 4.929 1.395 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.278 3.526 2.002 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.544 3.790 2.168 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.345 2.232 2.116 1.00 0.00 H new ATOM 288 N ASP A 23 -2.596 4.664 -2.788 1.00 0.00 N ATOM 289 CA ASP A 23 -2.199 5.825 -3.579 1.00 0.00 C ATOM 290 C ASP A 23 -2.494 7.119 -2.826 1.00 0.00 C ATOM 291 O ASP A 23 -1.597 7.936 -2.590 1.00 0.00 O ATOM 292 CB ASP A 23 -2.921 5.830 -4.923 1.00 0.00 C ATOM 293 CG ASP A 23 -2.303 6.810 -5.901 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.215 7.349 -5.598 1.00 0.00 O ATOM 295 OD2 ASP A 23 -2.894 7.022 -6.979 1.00 0.00 O ATOM 0 H ASP A 23 -3.237 4.027 -3.261 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.125 5.761 -3.756 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.896 4.828 -5.351 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.970 6.085 -4.769 1.00 0.00 H new ATOM 300 N GLY A 24 -3.743 7.286 -2.421 1.00 0.00 N ATOM 301 CA GLY A 24 -4.122 8.465 -1.683 1.00 0.00 C ATOM 302 C GLY A 24 -5.397 8.262 -0.897 1.00 0.00 C ATOM 303 O GLY A 24 -5.633 7.185 -0.348 1.00 0.00 O ATOM 0 H GLY A 24 -4.500 6.624 -2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.317 8.739 -1.001 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.252 9.298 -2.374 1.00 0.00 H new ATOM 307 N VAL A 25 -6.220 9.295 -0.843 1.00 0.00 N ATOM 308 CA VAL A 25 -7.478 9.231 -0.116 1.00 0.00 C ATOM 309 C VAL A 25 -8.570 8.570 -0.949 1.00 0.00 C ATOM 310 O VAL A 25 -8.786 8.923 -2.107 1.00 0.00 O ATOM 311 CB VAL A 25 -7.946 10.631 0.345 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.029 11.167 1.434 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.006 11.605 -0.824 1.00 0.00 C ATOM 0 H VAL A 25 -6.040 10.191 -1.295 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.296 8.621 0.769 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.952 10.530 0.752 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.373 12.153 1.747 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.044 10.490 2.288 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.012 11.243 1.049 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.338 12.580 -0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.016 11.699 -1.270 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.707 11.233 -1.572 1.00 0.00 H new ATOM 323 N GLY A 26 -9.252 7.614 -0.336 1.00 0.00 N ATOM 324 CA GLY A 26 -10.329 6.904 -1.004 1.00 0.00 C ATOM 325 C GLY A 26 -9.855 6.053 -2.168 1.00 0.00 C ATOM 326 O GLY A 26 -10.582 5.865 -3.141 1.00 0.00 O ATOM 0 H GLY A 26 -9.078 7.313 0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.838 6.267 -0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.062 7.626 -1.365 1.00 0.00 H new ATOM 330 N ILE A 27 -8.643 5.523 -2.066 1.00 0.00 N ATOM 331 CA ILE A 27 -8.098 4.679 -3.118 1.00 0.00 C ATOM 332 C ILE A 27 -7.589 3.376 -2.523 1.00 0.00 C ATOM 333 O ILE A 27 -6.916 3.372 -1.494 1.00 0.00 O ATOM 334 CB ILE A 27 -6.947 5.365 -3.885 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.330 6.799 -4.269 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.591 4.561 -5.130 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.229 7.562 -4.974 1.00 0.00 C ATOM 0 H ILE A 27 -8.022 5.662 -1.269 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.905 4.487 -3.825 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.075 5.407 -3.232 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.208 6.769 -4.914 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.615 7.342 -3.368 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.778 5.055 -5.662 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.277 3.559 -4.838 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.463 4.493 -5.781 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.578 8.567 -5.212 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.356 7.625 -4.324 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.959 7.044 -5.894 1.00 0.00 H new ATOM 349 N VAL A 28 -7.924 2.274 -3.171 1.00 0.00 N ATOM 350 CA VAL A 28 -7.513 0.953 -2.707 1.00 0.00 C ATOM 351 C VAL A 28 -6.164 0.557 -3.298 1.00 0.00 C ATOM 352 O VAL A 28 -5.370 -0.122 -2.655 1.00 0.00 O ATOM 353 CB VAL A 28 -8.565 -0.125 -3.047 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.842 0.112 -2.256 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.860 -0.149 -4.542 1.00 0.00 C ATOM 0 H VAL A 28 -8.482 2.264 -4.025 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.421 1.014 -1.623 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.157 -1.097 -2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.573 -0.656 -2.507 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.622 0.069 -1.189 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.247 1.093 -2.504 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.604 -0.917 -4.754 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.243 0.823 -4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.944 -0.370 -5.090 1.00 0.00 H new ATOM 365 N ALA A 29 -5.910 0.991 -4.522 1.00 0.00 N ATOM 366 CA ALA A 29 -4.656 0.690 -5.192 1.00 0.00 C ATOM 367 C ALA A 29 -3.566 1.631 -4.704 1.00 0.00 C ATOM 368 O ALA A 29 -3.848 2.772 -4.344 1.00 0.00 O ATOM 369 CB ALA A 29 -4.821 0.795 -6.700 1.00 0.00 C ATOM 0 H ALA A 29 -6.558 1.554 -5.073 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.365 -0.333 -4.952 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.873 0.567 -7.187 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.580 0.087 -7.033 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.129 1.807 -6.963 1.00 0.00 H new ATOM 375 N GLY A 30 -2.332 1.154 -4.683 1.00 0.00 N ATOM 376 CA GLY A 30 -1.232 1.980 -4.232 1.00 0.00 C ATOM 377 C GLY A 30 0.112 1.339 -4.495 1.00 0.00 C ATOM 378 O GLY A 30 0.296 0.661 -5.507 1.00 0.00 O ATOM 0 H GLY A 30 -2.072 0.210 -4.970 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.276 2.946 -4.735 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.338 2.171 -3.164 1.00 0.00 H new ATOM 382 N VAL A 31 1.050 1.537 -3.582 1.00 0.00 N ATOM 383 CA VAL A 31 2.380 0.968 -3.717 1.00 0.00 C ATOM 384 C VAL A 31 3.012 0.741 -2.344 1.00 0.00 C ATOM 385 O VAL A 31 2.879 1.570 -1.442 1.00 0.00 O ATOM 386 CB VAL A 31 3.294 1.868 -4.587 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.480 3.242 -3.958 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.639 1.201 -4.838 1.00 0.00 C ATOM 0 H VAL A 31 0.913 2.090 -2.736 1.00 0.00 H new ATOM 0 HA VAL A 31 2.277 0.006 -4.219 1.00 0.00 H new ATOM 0 HB VAL A 31 2.800 2.006 -5.549 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.126 3.848 -4.593 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.511 3.730 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.937 3.133 -2.974 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.260 1.854 -5.451 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.136 1.015 -3.886 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.485 0.255 -5.357 1.00 0.00 H new ATOM 398 N CYS A 32 3.701 -0.383 -2.192 1.00 0.00 N ATOM 399 CA CYS A 32 4.362 -0.710 -0.939 1.00 0.00 C ATOM 400 C CYS A 32 5.540 0.240 -0.740 1.00 0.00 C ATOM 401 O CYS A 32 6.298 0.490 -1.678 1.00 0.00 O ATOM 402 CB CYS A 32 4.835 -2.169 -0.963 1.00 0.00 C ATOM 403 SG CYS A 32 5.210 -2.871 0.676 1.00 0.00 S ATOM 0 H CYS A 32 3.816 -1.084 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 32 3.666 -0.594 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.066 -2.779 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.727 -2.238 -1.586 1.00 0.00 H new ATOM 408 N VAL A 33 5.674 0.790 0.460 1.00 0.00 N ATOM 409 CA VAL A 33 6.750 1.734 0.752 1.00 0.00 C ATOM 410 C VAL A 33 8.100 1.036 0.872 1.00 0.00 C ATOM 411 O VAL A 33 9.114 1.730 1.085 1.00 0.00 O ATOM 412 CB VAL A 33 6.479 2.527 2.046 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.238 3.390 1.893 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.340 1.587 3.235 1.00 0.00 C ATOM 415 OXT VAL A 33 8.146 -0.204 0.767 1.00 0.00 O ATOM 0 H VAL A 33 5.053 0.600 1.247 1.00 0.00 H new ATOM 0 HA VAL A 33 6.781 2.425 -0.090 1.00 0.00 H new ATOM 0 HB VAL A 33 7.330 3.182 2.231 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.063 3.942 2.816 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.382 4.092 1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.377 2.755 1.681 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.149 2.168 4.138 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.510 0.902 3.062 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.261 1.017 3.358 1.00 0.00 H new