USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 1 GLY N :NH3+ 134:sc= 0.012 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc=-0.00318 K(o=-0.0032,f=-0.52) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0241 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -82:sc= 0.876 USER MOD Single : A 27 GLN : amide:sc= -0.302 K(o=-0.3,f=-2.7!) USER MOD Single : A 29 ASN : amide:sc= -0.0997 X(o=-0.1,f=-0.57) USER MOD Single : A 31 ASN : amide:sc= -0.0146 X(o=-0.015,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.203 13.521 -8.040 1.00 0.00 N ATOM 2 CA GLY A 1 13.231 12.072 -8.388 1.00 0.00 C ATOM 3 C GLY A 1 14.269 11.750 -9.448 1.00 0.00 C ATOM 4 O GLY A 1 14.529 12.560 -10.338 1.00 0.00 O ATOM 0 H1 GLY A 1 12.218 13.853 -8.014 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.640 13.662 -7.107 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.731 14.060 -8.755 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.440 11.490 -7.490 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.247 11.768 -8.743 1.00 0.00 H new ATOM 10 N SER A 2 14.864 10.564 -9.351 1.00 0.00 N ATOM 11 CA SER A 2 15.880 10.138 -10.308 1.00 0.00 C ATOM 12 C SER A 2 16.217 8.663 -10.123 1.00 0.00 C ATOM 13 O SER A 2 16.328 7.913 -11.092 1.00 0.00 O ATOM 14 CB SER A 2 17.146 10.980 -10.143 1.00 0.00 C ATOM 15 OG SER A 2 17.725 11.281 -11.400 1.00 0.00 O ATOM 0 H SER A 2 14.660 9.882 -8.620 1.00 0.00 H new ATOM 0 HA SER A 2 15.480 10.280 -11.312 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.906 11.905 -9.619 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.866 10.442 -9.527 1.00 0.00 H new ATOM 0 HG SER A 2 18.532 11.821 -11.268 1.00 0.00 H new ATOM 21 N GLN A 3 16.378 8.256 -8.869 1.00 0.00 N ATOM 22 CA GLN A 3 16.703 6.869 -8.546 1.00 0.00 C ATOM 23 C GLN A 3 16.495 6.579 -7.061 1.00 0.00 C ATOM 24 O GLN A 3 16.314 5.428 -6.667 1.00 0.00 O ATOM 25 CB GLN A 3 18.146 6.552 -8.940 1.00 0.00 C ATOM 26 CG GLN A 3 18.410 5.067 -9.124 1.00 0.00 C ATOM 27 CD GLN A 3 19.762 4.788 -9.747 1.00 0.00 C ATOM 28 OE1 GLN A 3 20.179 5.472 -10.682 1.00 0.00 O ATOM 29 NE2 GLN A 3 20.456 3.779 -9.233 1.00 0.00 N ATOM 0 H GLN A 3 16.289 8.867 -8.057 1.00 0.00 H new ATOM 0 HA GLN A 3 16.027 6.231 -9.116 1.00 0.00 H new ATOM 0 HB2 GLN A 3 18.384 7.073 -9.867 1.00 0.00 H new ATOM 0 HB3 GLN A 3 18.817 6.941 -8.174 1.00 0.00 H new ATOM 0 HG2 GLN A 3 18.350 4.569 -8.156 1.00 0.00 H new ATOM 0 HG3 GLN A 3 17.629 4.638 -9.752 1.00 0.00 H new ATOM 0 HE21 GLN A 3 20.072 3.238 -8.458 1.00 0.00 H new ATOM 0 HE22 GLN A 3 21.373 3.545 -9.613 1.00 0.00 H new ATOM 38 N ILE A 4 16.524 7.627 -6.238 1.00 0.00 N ATOM 39 CA ILE A 4 16.339 7.484 -4.803 1.00 0.00 C ATOM 40 C ILE A 4 14.882 7.673 -4.435 1.00 0.00 C ATOM 41 O ILE A 4 14.540 8.243 -3.398 1.00 0.00 O ATOM 42 CB ILE A 4 17.206 8.493 -4.045 1.00 0.00 C ATOM 43 CG1 ILE A 4 18.652 8.456 -4.560 1.00 0.00 C ATOM 44 CG2 ILE A 4 17.163 8.223 -2.550 1.00 0.00 C ATOM 45 CD1 ILE A 4 19.089 7.103 -5.100 1.00 0.00 C ATOM 0 H ILE A 4 16.675 8.587 -6.547 1.00 0.00 H new ATOM 0 HA ILE A 4 16.645 6.477 -4.519 1.00 0.00 H new ATOM 0 HB ILE A 4 16.804 9.490 -4.223 1.00 0.00 H new ATOM 0 HG12 ILE A 4 18.764 9.202 -5.347 1.00 0.00 H new ATOM 0 HG13 ILE A 4 19.322 8.744 -3.750 1.00 0.00 H new ATOM 0 HG21 ILE A 4 17.786 8.951 -2.031 1.00 0.00 H new ATOM 0 HG22 ILE A 4 16.136 8.305 -2.195 1.00 0.00 H new ATOM 0 HG23 ILE A 4 17.537 7.219 -2.351 1.00 0.00 H new ATOM 0 HD11 ILE A 4 20.122 7.164 -5.443 1.00 0.00 H new ATOM 0 HD12 ILE A 4 19.012 6.354 -4.311 1.00 0.00 H new ATOM 0 HD13 ILE A 4 18.446 6.819 -5.933 1.00 0.00 H new ATOM 57 N THR A 5 14.037 7.174 -5.310 1.00 0.00 N ATOM 58 CA THR A 5 12.588 7.247 -5.132 1.00 0.00 C ATOM 59 C THR A 5 11.934 5.916 -5.486 1.00 0.00 C ATOM 60 O THR A 5 12.617 4.942 -5.805 1.00 0.00 O ATOM 61 CB THR A 5 11.978 8.375 -5.974 1.00 0.00 C ATOM 62 OG1 THR A 5 10.607 8.553 -5.647 1.00 0.00 O ATOM 63 CG2 THR A 5 12.074 8.149 -7.473 1.00 0.00 C ATOM 0 H THR A 5 14.327 6.704 -6.168 1.00 0.00 H new ATOM 0 HA THR A 5 12.396 7.465 -4.081 1.00 0.00 H new ATOM 0 HB THR A 5 12.566 9.260 -5.732 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.232 9.277 -6.191 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.621 8.990 -7.998 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.122 8.063 -7.762 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.549 7.231 -7.737 1.00 0.00 H new ATOM 71 N GLY A 6 10.607 5.880 -5.425 1.00 0.00 N ATOM 72 CA GLY A 6 9.890 4.658 -5.737 1.00 0.00 C ATOM 73 C GLY A 6 8.498 4.908 -6.284 1.00 0.00 C ATOM 74 O GLY A 6 8.320 5.059 -7.492 1.00 0.00 O ATOM 0 H GLY A 6 10.018 6.671 -5.166 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.462 4.084 -6.466 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.816 4.047 -4.837 1.00 0.00 H new ATOM 78 N THR A 7 7.510 4.947 -5.395 1.00 0.00 N ATOM 79 CA THR A 7 6.125 5.175 -5.802 1.00 0.00 C ATOM 80 C THR A 7 5.305 5.775 -4.666 1.00 0.00 C ATOM 81 O THR A 7 4.726 6.853 -4.801 1.00 0.00 O ATOM 82 CB THR A 7 5.489 3.867 -6.277 1.00 0.00 C ATOM 83 OG1 THR A 7 6.243 3.301 -7.334 1.00 0.00 O ATOM 84 CG2 THR A 7 4.068 4.035 -6.768 1.00 0.00 C ATOM 0 H THR A 7 7.641 4.824 -4.391 1.00 0.00 H new ATOM 0 HA THR A 7 6.132 5.888 -6.626 1.00 0.00 H new ATOM 0 HB THR A 7 5.479 3.216 -5.403 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.823 2.465 -7.624 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.678 3.069 -7.090 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.448 4.427 -5.961 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.053 4.730 -7.607 1.00 0.00 H new ATOM 92 N CYS A 8 5.198 5.028 -3.580 1.00 0.00 N ATOM 93 CA CYS A 8 4.377 5.430 -2.454 1.00 0.00 C ATOM 94 C CYS A 8 4.977 6.610 -1.687 1.00 0.00 C ATOM 95 O CYS A 8 6.114 6.539 -1.221 1.00 0.00 O ATOM 96 CB CYS A 8 4.258 4.266 -1.500 1.00 0.00 C ATOM 97 SG CYS A 8 3.249 2.901 -2.127 1.00 0.00 S ATOM 0 H CYS A 8 5.674 4.134 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 8 3.407 5.735 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.256 3.892 -1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.830 4.620 -0.562 1.00 0.00 H new ATOM 102 N PRO A 9 4.219 7.727 -1.551 1.00 0.00 N ATOM 103 CA PRO A 9 4.706 8.913 -0.847 1.00 0.00 C ATOM 104 C PRO A 9 4.828 8.718 0.660 1.00 0.00 C ATOM 105 O PRO A 9 4.511 7.660 1.204 1.00 0.00 O ATOM 106 CB PRO A 9 3.667 9.995 -1.181 1.00 0.00 C ATOM 107 CG PRO A 9 2.430 9.265 -1.552 1.00 0.00 C ATOM 108 CD PRO A 9 2.850 7.926 -2.085 1.00 0.00 C ATOM 0 HA PRO A 9 5.718 9.169 -1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.494 10.649 -0.326 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.009 10.626 -2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.778 9.148 -0.687 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.867 9.819 -2.303 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.176 7.137 -1.752 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.843 7.913 -3.175 1.00 0.00 H new ATOM 116 N SER A 10 5.244 9.789 1.314 1.00 0.00 N ATOM 117 CA SER A 10 5.375 9.833 2.760 1.00 0.00 C ATOM 118 C SER A 10 4.093 9.436 3.444 1.00 0.00 C ATOM 119 O SER A 10 4.087 8.649 4.391 1.00 0.00 O ATOM 120 CB SER A 10 5.773 11.223 3.217 1.00 0.00 C ATOM 121 OG SER A 10 7.014 11.619 2.657 1.00 0.00 O ATOM 0 H SER A 10 5.503 10.661 0.852 1.00 0.00 H new ATOM 0 HA SER A 10 6.152 9.120 3.035 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.000 11.936 2.932 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.840 11.244 4.305 1.00 0.00 H new ATOM 0 HG SER A 10 7.241 12.520 2.969 1.00 0.00 H new ATOM 127 N GLY A 11 3.007 10.008 2.965 1.00 0.00 N ATOM 128 CA GLY A 11 1.703 9.742 3.534 1.00 0.00 C ATOM 129 C GLY A 11 1.452 8.266 3.686 1.00 0.00 C ATOM 130 O GLY A 11 0.854 7.833 4.665 1.00 0.00 O ATOM 0 H GLY A 11 3.003 10.661 2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.625 10.226 4.507 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.933 10.178 2.898 1.00 0.00 H new ATOM 134 N CYS A 12 1.931 7.485 2.727 1.00 0.00 N ATOM 135 CA CYS A 12 1.764 6.047 2.795 1.00 0.00 C ATOM 136 C CYS A 12 2.676 5.466 3.858 1.00 0.00 C ATOM 137 O CYS A 12 2.325 4.487 4.507 1.00 0.00 O ATOM 138 CB CYS A 12 2.050 5.369 1.450 1.00 0.00 C ATOM 139 SG CYS A 12 0.612 5.167 0.330 1.00 0.00 S ATOM 0 H CYS A 12 2.432 7.821 1.904 1.00 0.00 H new ATOM 0 HA CYS A 12 0.722 5.855 3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.813 5.948 0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.475 4.384 1.645 1.00 0.00 H new ATOM 144 N SER A 13 3.852 6.065 4.049 1.00 0.00 N ATOM 145 CA SER A 13 4.777 5.562 5.049 1.00 0.00 C ATOM 146 C SER A 13 4.161 5.764 6.412 1.00 0.00 C ATOM 147 O SER A 13 4.107 4.847 7.232 1.00 0.00 O ATOM 148 CB SER A 13 6.124 6.284 4.959 1.00 0.00 C ATOM 149 OG SER A 13 6.595 6.354 3.619 1.00 0.00 O ATOM 0 H SER A 13 4.177 6.883 3.533 1.00 0.00 H new ATOM 0 HA SER A 13 4.961 4.502 4.876 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.024 7.292 5.363 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.857 5.764 5.576 1.00 0.00 H new ATOM 0 HG SER A 13 7.456 6.822 3.599 1.00 0.00 H new ATOM 155 N GLY A 14 3.639 6.954 6.614 1.00 0.00 N ATOM 156 CA GLY A 14 2.954 7.243 7.856 1.00 0.00 C ATOM 157 C GLY A 14 1.515 6.772 7.846 1.00 0.00 C ATOM 158 O GLY A 14 1.188 5.754 8.457 1.00 0.00 O ATOM 0 H GLY A 14 3.674 7.725 5.948 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.484 6.765 8.680 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.980 8.317 8.041 1.00 0.00 H new ATOM 162 N ASP A 15 0.650 7.498 7.143 1.00 0.00 N ATOM 163 CA ASP A 15 -0.747 7.106 7.065 1.00 0.00 C ATOM 164 C ASP A 15 -0.948 6.072 5.978 1.00 0.00 C ATOM 165 O ASP A 15 -0.986 6.386 4.789 1.00 0.00 O ATOM 166 CB ASP A 15 -1.649 8.298 6.818 1.00 0.00 C ATOM 167 CG ASP A 15 -1.495 9.375 7.872 1.00 0.00 C ATOM 168 OD1 ASP A 15 -0.366 9.879 8.046 1.00 0.00 O ATOM 169 OD2 ASP A 15 -2.505 9.715 8.524 1.00 0.00 O ATOM 0 H ASP A 15 0.889 8.346 6.629 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.018 6.672 8.027 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.427 8.720 5.838 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.687 7.965 6.794 1.00 0.00 H new ATOM 174 N CYS A 16 -1.098 4.845 6.403 1.00 0.00 N ATOM 175 CA CYS A 16 -1.318 3.738 5.489 1.00 0.00 C ATOM 176 C CYS A 16 -2.759 3.712 4.990 1.00 0.00 C ATOM 177 O CYS A 16 -3.562 2.914 5.473 1.00 0.00 O ATOM 178 CB CYS A 16 -0.940 2.408 6.152 1.00 0.00 C ATOM 179 SG CYS A 16 -0.746 1.018 4.982 1.00 0.00 S ATOM 0 H CYS A 16 -1.072 4.578 7.387 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.673 3.882 4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.007 2.540 6.700 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.705 2.149 6.883 1.00 0.00 H new ATOM 184 N TYR A 17 -3.099 4.566 4.023 1.00 0.00 N ATOM 185 CA TYR A 17 -4.454 4.574 3.510 1.00 0.00 C ATOM 186 C TYR A 17 -4.688 3.330 2.665 1.00 0.00 C ATOM 187 O TYR A 17 -3.739 2.671 2.237 1.00 0.00 O ATOM 188 CB TYR A 17 -4.767 5.847 2.714 1.00 0.00 C ATOM 189 CG TYR A 17 -3.649 6.367 1.846 1.00 0.00 C ATOM 190 CD1 TYR A 17 -3.526 5.925 0.546 1.00 0.00 C ATOM 191 CD2 TYR A 17 -2.744 7.313 2.308 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.534 6.397 -0.282 1.00 0.00 C ATOM 193 CE2 TYR A 17 -1.744 7.799 1.486 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.643 7.337 0.190 1.00 0.00 C ATOM 195 OH TYR A 17 -0.652 7.818 -0.636 1.00 0.00 O ATOM 0 H TYR A 17 -2.467 5.242 3.594 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.136 4.566 4.360 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.634 5.654 2.082 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.052 6.631 3.415 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.224 5.192 0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.822 7.674 3.323 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.454 6.033 -1.296 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.046 8.536 1.856 1.00 0.00 H new ATOM 0 HH TYR A 17 0.099 7.189 -0.647 1.00 0.00 H new ATOM 205 N PRO A 18 -5.955 2.961 2.458 1.00 0.00 N ATOM 206 CA PRO A 18 -6.318 1.757 1.716 1.00 0.00 C ATOM 207 C PRO A 18 -5.627 1.600 0.373 1.00 0.00 C ATOM 208 O PRO A 18 -5.221 0.493 0.023 1.00 0.00 O ATOM 209 CB PRO A 18 -7.832 1.890 1.551 1.00 0.00 C ATOM 210 CG PRO A 18 -8.253 2.673 2.745 1.00 0.00 C ATOM 211 CD PRO A 18 -7.145 3.661 2.981 1.00 0.00 C ATOM 0 HA PRO A 18 -6.001 0.862 2.252 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.090 2.404 0.625 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.318 0.915 1.521 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.202 3.180 2.569 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.394 2.026 3.610 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.323 4.600 2.456 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.038 3.902 4.039 1.00 0.00 H new ATOM 219 N GLU A 19 -5.532 2.662 -0.411 1.00 0.00 N ATOM 220 CA GLU A 19 -4.931 2.519 -1.731 1.00 0.00 C ATOM 221 C GLU A 19 -3.422 2.336 -1.660 1.00 0.00 C ATOM 222 O GLU A 19 -2.789 2.056 -2.679 1.00 0.00 O ATOM 223 CB GLU A 19 -5.283 3.696 -2.646 1.00 0.00 C ATOM 224 CG GLU A 19 -6.689 3.618 -3.215 1.00 0.00 C ATOM 225 CD GLU A 19 -6.819 2.583 -4.316 1.00 0.00 C ATOM 226 OE1 GLU A 19 -5.970 2.580 -5.232 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.772 1.777 -4.263 1.00 0.00 O ATOM 0 H GLU A 19 -5.850 3.601 -0.171 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.356 1.612 -2.162 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.176 4.626 -2.087 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.568 3.734 -3.468 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.388 3.379 -2.413 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.973 4.595 -3.605 1.00 0.00 H new ATOM 234 N CYS A 20 -2.835 2.437 -0.466 1.00 0.00 N ATOM 235 CA CYS A 20 -1.402 2.209 -0.350 1.00 0.00 C ATOM 236 C CYS A 20 -1.130 0.725 -0.639 1.00 0.00 C ATOM 237 O CYS A 20 -1.701 -0.142 0.023 1.00 0.00 O ATOM 238 CB CYS A 20 -0.892 2.572 1.057 1.00 0.00 C ATOM 239 SG CYS A 20 -0.874 4.359 1.465 1.00 0.00 S ATOM 0 H CYS A 20 -3.314 2.667 0.405 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.876 2.843 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.512 2.058 1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.121 2.184 1.167 1.00 0.00 H new ATOM 244 N PRO A 21 -0.269 0.394 -1.619 1.00 0.00 N ATOM 245 CA PRO A 21 0.034 -1.006 -1.948 1.00 0.00 C ATOM 246 C PRO A 21 0.706 -1.743 -0.786 1.00 0.00 C ATOM 247 O PRO A 21 1.102 -1.128 0.203 1.00 0.00 O ATOM 248 CB PRO A 21 0.972 -0.912 -3.156 1.00 0.00 C ATOM 249 CG PRO A 21 1.502 0.478 -3.139 1.00 0.00 C ATOM 250 CD PRO A 21 0.453 1.336 -2.484 1.00 0.00 C ATOM 0 HA PRO A 21 -0.871 -1.577 -2.156 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.779 -1.641 -3.084 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.439 -1.118 -4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.441 0.527 -2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.709 0.825 -4.151 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.900 2.147 -1.909 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.209 1.793 -3.220 1.00 0.00 H new ATOM 258 N PRO A 22 0.820 -3.081 -0.879 1.00 0.00 N ATOM 259 CA PRO A 22 1.416 -3.907 0.173 1.00 0.00 C ATOM 260 C PRO A 22 2.882 -3.594 0.442 1.00 0.00 C ATOM 261 O PRO A 22 3.673 -3.354 -0.470 1.00 0.00 O ATOM 262 CB PRO A 22 1.277 -5.335 -0.350 1.00 0.00 C ATOM 263 CG PRO A 22 1.123 -5.179 -1.816 1.00 0.00 C ATOM 264 CD PRO A 22 0.351 -3.904 -2.000 1.00 0.00 C ATOM 0 HA PRO A 22 0.916 -3.729 1.125 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.153 -5.935 -0.104 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.414 -5.836 0.089 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.093 -5.126 -2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.591 -6.027 -2.248 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.563 -3.437 -2.962 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.725 -4.072 -1.957 1.00 0.00 H new ATOM 272 N GLY A 23 3.217 -3.618 1.717 1.00 0.00 N ATOM 273 CA GLY A 23 4.580 -3.351 2.151 1.00 0.00 C ATOM 274 C GLY A 23 5.043 -1.945 1.824 1.00 0.00 C ATOM 275 O GLY A 23 6.235 -1.646 1.900 1.00 0.00 O ATOM 0 H GLY A 23 2.564 -3.820 2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.650 -3.509 3.227 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.252 -4.068 1.679 1.00 0.00 H new ATOM 279 N CYS A 24 4.103 -1.070 1.476 1.00 0.00 N ATOM 280 CA CYS A 24 4.459 0.311 1.168 1.00 0.00 C ATOM 281 C CYS A 24 4.570 1.130 2.446 1.00 0.00 C ATOM 282 O CYS A 24 5.503 1.918 2.605 1.00 0.00 O ATOM 283 CB CYS A 24 3.482 0.959 0.183 1.00 0.00 C ATOM 284 SG CYS A 24 4.226 1.261 -1.450 1.00 0.00 S ATOM 0 H CYS A 24 3.109 -1.286 1.401 1.00 0.00 H new ATOM 0 HA CYS A 24 5.432 0.293 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.610 0.316 0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.129 1.903 0.597 1.00 0.00 H new ATOM 289 N CYS A 25 3.611 0.957 3.355 1.00 0.00 N ATOM 290 CA CYS A 25 3.611 1.697 4.601 1.00 0.00 C ATOM 291 C CYS A 25 4.406 0.974 5.676 1.00 0.00 C ATOM 292 O CYS A 25 4.448 -0.256 5.715 1.00 0.00 O ATOM 293 CB CYS A 25 2.180 1.909 5.079 1.00 0.00 C ATOM 294 SG CYS A 25 1.178 0.390 5.238 1.00 0.00 S ATOM 0 H CYS A 25 2.829 0.311 3.246 1.00 0.00 H new ATOM 0 HA CYS A 25 4.085 2.661 4.418 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.208 2.409 6.047 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.679 2.584 4.386 1.00 0.00 H new ATOM 299 N GLY A 26 5.042 1.753 6.545 1.00 0.00 N ATOM 300 CA GLY A 26 5.839 1.179 7.614 1.00 0.00 C ATOM 301 C GLY A 26 7.315 1.122 7.268 1.00 0.00 C ATOM 302 O GLY A 26 7.862 0.045 7.028 1.00 0.00 O ATOM 0 H GLY A 26 5.020 2.773 6.528 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.704 1.768 8.521 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.480 0.173 7.831 1.00 0.00 H new ATOM 306 N GLN A 27 7.959 2.284 7.244 1.00 0.00 N ATOM 307 CA GLN A 27 9.382 2.367 6.926 1.00 0.00 C ATOM 308 C GLN A 27 10.213 2.669 8.169 1.00 0.00 C ATOM 309 O GLN A 27 11.436 2.780 8.099 1.00 0.00 O ATOM 310 CB GLN A 27 9.622 3.442 5.870 1.00 0.00 C ATOM 311 CG GLN A 27 9.359 4.854 6.369 1.00 0.00 C ATOM 312 CD GLN A 27 10.568 5.760 6.247 1.00 0.00 C ATOM 313 OE1 GLN A 27 11.568 5.405 5.622 1.00 0.00 O ATOM 314 NE2 GLN A 27 10.479 6.942 6.846 1.00 0.00 N ATOM 0 H GLN A 27 7.519 3.183 7.441 1.00 0.00 H new ATOM 0 HA GLN A 27 9.694 1.398 6.536 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.653 3.374 5.522 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.982 3.244 5.010 1.00 0.00 H new ATOM 0 HG2 GLN A 27 8.531 5.284 5.805 1.00 0.00 H new ATOM 0 HG3 GLN A 27 9.047 4.812 7.413 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.631 7.194 7.353 1.00 0.00 H new ATOM 0 HE22 GLN A 27 11.259 7.598 6.799 1.00 0.00 H new ATOM 323 N VAL A 28 9.540 2.801 9.301 1.00 0.00 N ATOM 324 CA VAL A 28 10.213 3.092 10.563 1.00 0.00 C ATOM 325 C VAL A 28 10.577 1.811 11.295 1.00 0.00 C ATOM 326 O VAL A 28 10.067 1.514 12.376 1.00 0.00 O ATOM 327 CB VAL A 28 9.368 3.997 11.476 1.00 0.00 C ATOM 328 CG1 VAL A 28 8.067 3.319 11.884 1.00 0.00 C ATOM 329 CG2 VAL A 28 10.173 4.416 12.700 1.00 0.00 C ATOM 0 H VAL A 28 8.527 2.712 9.375 1.00 0.00 H new ATOM 0 HA VAL A 28 11.127 3.631 10.313 1.00 0.00 H new ATOM 0 HB VAL A 28 9.105 4.892 10.912 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.495 3.987 12.528 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.483 3.086 10.993 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.290 2.398 12.423 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.561 5.056 13.336 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.473 3.530 13.259 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.061 4.963 12.382 1.00 0.00 H new ATOM 339 N ASN A 29 11.477 1.067 10.683 1.00 0.00 N ATOM 340 CA ASN A 29 11.955 -0.193 11.233 1.00 0.00 C ATOM 341 C ASN A 29 13.206 -0.664 10.493 1.00 0.00 C ATOM 342 O ASN A 29 13.115 -1.304 9.446 1.00 0.00 O ATOM 343 CB ASN A 29 10.859 -1.259 11.147 1.00 0.00 C ATOM 344 CG ASN A 29 10.302 -1.630 12.507 1.00 0.00 C ATOM 345 OD1 ASN A 29 11.042 -1.755 13.484 1.00 0.00 O ATOM 346 ND2 ASN A 29 8.989 -1.810 12.576 1.00 0.00 N ATOM 0 H ASN A 29 11.900 1.316 9.789 1.00 0.00 H new ATOM 0 HA ASN A 29 12.212 -0.035 12.280 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.050 -0.894 10.514 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.261 -2.151 10.667 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.555 -2.062 13.464 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.414 -1.696 11.741 1.00 0.00 H new ATOM 353 N LEU A 30 14.372 -0.337 11.045 1.00 0.00 N ATOM 354 CA LEU A 30 15.643 -0.721 10.439 1.00 0.00 C ATOM 355 C LEU A 30 15.858 -2.227 10.531 1.00 0.00 C ATOM 356 O LEU A 30 16.016 -2.907 9.518 1.00 0.00 O ATOM 357 CB LEU A 30 16.804 0.009 11.121 1.00 0.00 C ATOM 358 CG LEU A 30 16.765 1.538 11.017 1.00 0.00 C ATOM 359 CD1 LEU A 30 16.904 2.171 12.395 1.00 0.00 C ATOM 360 CD2 LEU A 30 17.853 2.046 10.078 1.00 0.00 C ATOM 0 H LEU A 30 14.462 0.193 11.912 1.00 0.00 H new ATOM 0 HA LEU A 30 15.611 -0.437 9.387 1.00 0.00 H new ATOM 0 HB2 LEU A 30 16.817 -0.267 12.175 1.00 0.00 H new ATOM 0 HB3 LEU A 30 17.739 -0.345 10.688 1.00 0.00 H new ATOM 0 HG LEU A 30 15.799 1.827 10.602 1.00 0.00 H new ATOM 0 HD11 LEU A 30 16.874 3.257 12.301 1.00 0.00 H new ATOM 0 HD12 LEU A 30 16.084 1.839 13.032 1.00 0.00 H new ATOM 0 HD13 LEU A 30 17.853 1.871 12.839 1.00 0.00 H new ATOM 0 HD21 LEU A 30 17.805 3.133 10.020 1.00 0.00 H new ATOM 0 HD22 LEU A 30 18.830 1.745 10.457 1.00 0.00 H new ATOM 0 HD23 LEU A 30 17.703 1.623 9.085 1.00 0.00 H new ATOM 372 N ASN A 31 15.865 -2.741 11.757 1.00 0.00 N ATOM 373 CA ASN A 31 16.061 -4.167 11.985 1.00 0.00 C ATOM 374 C ASN A 31 14.730 -4.908 11.975 1.00 0.00 C ATOM 375 O ASN A 31 14.745 -6.153 12.068 1.00 0.00 O ATOM 376 CB ASN A 31 16.775 -4.399 13.319 1.00 0.00 C ATOM 377 CG ASN A 31 18.248 -4.045 13.257 1.00 0.00 C ATOM 378 OD1 ASN A 31 19.108 -4.924 13.223 1.00 0.00 O ATOM 379 ND2 ASN A 31 18.546 -2.751 13.245 1.00 0.00 N ATOM 380 OXT ASN A 31 13.681 -4.236 11.877 1.00 0.00 O ATOM 0 H ASN A 31 15.737 -2.191 12.607 1.00 0.00 H new ATOM 0 HA ASN A 31 16.680 -4.556 11.176 1.00 0.00 H new ATOM 0 HB2 ASN A 31 16.293 -3.803 14.094 1.00 0.00 H new ATOM 0 HB3 ASN A 31 16.667 -5.444 13.608 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.521 -2.452 13.206 1.00 0.00 H new ATOM 0 HD22 ASN A 31 17.800 -2.056 13.274 1.00 0.00 H new TER 387 ASN A 31