USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 180:sc= 0.0234 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.739 (180deg=0.271) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0027 X(o=-0.0027,f=-0.38) USER MOD Single : A 12 THR OG1 : rot -78:sc= 1.05 USER MOD Single : A 18 SER OG : rot 180:sc= 0.263 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -1.65! K(o=-1.7!,f=-0.026) USER MOD Single : A 21 LYS NZ :NH3+ -131:sc= 1.13 (180deg=-0.799) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.314 -0.067 -4.460 1.00 0.00 N ATOM 2 CA CYS A 1 3.003 -1.415 -4.012 1.00 0.00 C ATOM 3 C CYS A 1 1.944 -2.051 -4.904 1.00 0.00 C ATOM 4 O CYS A 1 2.027 -3.223 -5.257 1.00 0.00 O ATOM 5 CB CYS A 1 2.521 -1.358 -2.574 1.00 0.00 C ATOM 6 SG CYS A 1 3.546 -0.287 -1.513 1.00 0.00 S ATOM 0 H3 CYS A 1 3.582 0.517 -3.643 1.00 0.00 H new ATOM 0 HA CYS A 1 3.901 -2.030 -4.073 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.492 -0.998 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.512 -2.366 -2.161 1.00 0.00 H new ATOM 11 N GLY A 2 0.953 -1.251 -5.268 1.00 0.00 N ATOM 12 CA GLY A 2 -0.117 -1.716 -6.126 1.00 0.00 C ATOM 13 C GLY A 2 -1.207 -2.463 -5.382 1.00 0.00 C ATOM 14 O GLY A 2 -2.394 -2.283 -5.669 1.00 0.00 O ATOM 0 H GLY A 2 0.871 -0.276 -4.980 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.558 -0.861 -6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.300 -2.368 -6.893 1.00 0.00 H new ATOM 18 N GLU A 3 -0.805 -3.304 -4.436 1.00 0.00 N ATOM 19 CA GLU A 3 -1.745 -4.097 -3.647 1.00 0.00 C ATOM 20 C GLU A 3 -2.716 -3.220 -2.862 1.00 0.00 C ATOM 21 O GLU A 3 -2.484 -2.022 -2.661 1.00 0.00 O ATOM 22 CB GLU A 3 -1.011 -5.018 -2.683 1.00 0.00 C ATOM 23 CG GLU A 3 -0.116 -6.043 -3.360 1.00 0.00 C ATOM 24 CD GLU A 3 0.513 -6.999 -2.366 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.238 -7.695 -1.655 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.759 -7.045 -2.287 1.00 0.00 O ATOM 0 H GLU A 3 0.174 -3.456 -4.194 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.316 -4.695 -4.357 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.405 -4.412 -2.009 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.744 -5.541 -2.069 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.699 -6.609 -4.087 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.669 -5.528 -3.913 1.00 0.00 H new ATOM 33 N THR A 4 -3.807 -3.830 -2.436 1.00 0.00 N ATOM 34 CA THR A 4 -4.835 -3.163 -1.690 1.00 0.00 C ATOM 35 C THR A 4 -4.885 -3.670 -0.254 1.00 0.00 C ATOM 36 O THR A 4 -4.563 -4.827 0.011 1.00 0.00 O ATOM 37 CB THR A 4 -6.188 -3.432 -2.335 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.341 -4.837 -2.573 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.346 -2.673 -3.643 1.00 0.00 C ATOM 0 H THR A 4 -3.998 -4.817 -2.606 1.00 0.00 H new ATOM 0 HA THR A 4 -4.611 -2.096 -1.689 1.00 0.00 H new ATOM 0 HB THR A 4 -6.960 -3.085 -1.648 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.213 -5.006 -2.986 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.323 -2.890 -4.074 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.262 -1.603 -3.455 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.566 -2.982 -4.339 1.00 0.00 H new ATOM 47 N CYS A 5 -5.324 -2.824 0.659 1.00 0.00 N ATOM 48 CA CYS A 5 -5.443 -3.223 2.052 1.00 0.00 C ATOM 49 C CYS A 5 -6.847 -3.731 2.347 1.00 0.00 C ATOM 50 O CYS A 5 -7.826 -2.987 2.265 1.00 0.00 O ATOM 51 CB CYS A 5 -5.049 -2.085 2.995 1.00 0.00 C ATOM 52 SG CYS A 5 -5.472 -0.414 2.419 1.00 0.00 S ATOM 0 H CYS A 5 -5.603 -1.862 0.465 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.746 -4.042 2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.530 -2.251 3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.973 -2.131 3.164 1.00 0.00 H new ATOM 57 N VAL A 6 -6.933 -5.011 2.687 1.00 0.00 N ATOM 58 CA VAL A 6 -8.202 -5.658 2.991 1.00 0.00 C ATOM 59 C VAL A 6 -8.541 -5.476 4.464 1.00 0.00 C ATOM 60 O VAL A 6 -8.764 -6.434 5.203 1.00 0.00 O ATOM 61 CB VAL A 6 -8.171 -7.164 2.637 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.580 -7.744 2.601 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.466 -7.392 1.308 1.00 0.00 C ATOM 0 H VAL A 6 -6.125 -5.629 2.760 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.972 -5.186 2.381 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.610 -7.680 3.416 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.531 -8.804 2.350 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.048 -7.624 3.578 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.170 -7.220 1.849 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.456 -8.458 1.080 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.995 -6.857 0.519 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.442 -7.025 1.372 1.00 0.00 H new ATOM 73 N GLY A 7 -8.553 -4.228 4.879 1.00 0.00 N ATOM 74 CA GLY A 7 -8.845 -3.903 6.258 1.00 0.00 C ATOM 75 C GLY A 7 -7.665 -3.251 6.933 1.00 0.00 C ATOM 76 O GLY A 7 -7.334 -3.566 8.073 1.00 0.00 O ATOM 0 H GLY A 7 -8.364 -3.423 4.282 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.705 -3.235 6.301 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.118 -4.810 6.797 1.00 0.00 H new ATOM 80 N GLY A 8 -7.027 -2.338 6.213 1.00 0.00 N ATOM 81 CA GLY A 8 -5.875 -1.638 6.744 1.00 0.00 C ATOM 82 C GLY A 8 -4.664 -2.539 6.885 1.00 0.00 C ATOM 83 O GLY A 8 -3.818 -2.322 7.749 1.00 0.00 O ATOM 0 H GLY A 8 -7.289 -2.069 5.265 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.628 -0.802 6.089 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.126 -1.217 7.718 1.00 0.00 H new ATOM 87 N THR A 9 -4.569 -3.540 6.021 1.00 0.00 N ATOM 88 CA THR A 9 -3.448 -4.460 6.047 1.00 0.00 C ATOM 89 C THR A 9 -2.869 -4.599 4.656 1.00 0.00 C ATOM 90 O THR A 9 -3.601 -4.626 3.675 1.00 0.00 O ATOM 91 CB THR A 9 -3.856 -5.845 6.562 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.072 -6.264 5.927 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.037 -5.840 8.074 1.00 0.00 C ATOM 0 H THR A 9 -5.257 -3.733 5.294 1.00 0.00 H new ATOM 0 HA THR A 9 -2.703 -4.050 6.729 1.00 0.00 H new ATOM 0 HB THR A 9 -3.058 -6.546 6.318 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.326 -7.150 6.259 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.326 -6.836 8.409 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.100 -5.554 8.552 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.815 -5.126 8.345 1.00 0.00 H new ATOM 101 N CYS A 10 -1.560 -4.669 4.570 1.00 0.00 N ATOM 102 CA CYS A 10 -0.900 -4.779 3.291 1.00 0.00 C ATOM 103 C CYS A 10 0.195 -5.834 3.327 1.00 0.00 C ATOM 104 O CYS A 10 1.010 -5.865 4.249 1.00 0.00 O ATOM 105 CB CYS A 10 -0.345 -3.413 2.894 1.00 0.00 C ATOM 106 SG CYS A 10 -1.610 -2.259 2.287 1.00 0.00 S ATOM 0 H CYS A 10 -0.931 -4.652 5.373 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.623 -5.099 2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.155 -2.970 3.755 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.411 -3.549 2.121 1.00 0.00 H new ATOM 111 N ASN A 11 0.185 -6.708 2.327 1.00 0.00 N ATOM 112 CA ASN A 11 1.153 -7.793 2.230 1.00 0.00 C ATOM 113 C ASN A 11 2.521 -7.291 1.799 1.00 0.00 C ATOM 114 O ASN A 11 3.546 -7.850 2.192 1.00 0.00 O ATOM 115 CB ASN A 11 0.664 -8.867 1.256 1.00 0.00 C ATOM 116 CG ASN A 11 -0.443 -9.727 1.837 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.481 -9.226 2.268 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.231 -11.034 1.847 1.00 0.00 N ATOM 0 H ASN A 11 -0.491 -6.685 1.564 1.00 0.00 H new ATOM 0 HA ASN A 11 1.250 -8.228 3.225 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.306 -8.389 0.344 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.502 -9.504 0.973 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.941 -11.663 2.221 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.643 -11.412 1.481 1.00 0.00 H new ATOM 125 N THR A 12 2.536 -6.248 0.982 1.00 0.00 N ATOM 126 CA THR A 12 3.768 -5.684 0.492 1.00 0.00 C ATOM 127 C THR A 12 4.602 -5.131 1.649 1.00 0.00 C ATOM 128 O THR A 12 4.140 -4.272 2.412 1.00 0.00 O ATOM 129 CB THR A 12 3.467 -4.568 -0.506 1.00 0.00 C ATOM 130 OG1 THR A 12 2.200 -4.795 -1.133 1.00 0.00 O ATOM 131 CG2 THR A 12 4.556 -4.475 -1.566 1.00 0.00 C ATOM 0 H THR A 12 1.696 -5.777 0.646 1.00 0.00 H new ATOM 0 HA THR A 12 4.337 -6.470 -0.005 1.00 0.00 H new ATOM 0 HB THR A 12 3.436 -3.626 0.041 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.297 -5.480 -1.827 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.317 -3.673 -2.264 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.513 -4.267 -1.087 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.619 -5.419 -2.107 1.00 0.00 H new ATOM 139 N PRO A 13 5.836 -5.631 1.811 1.00 0.00 N ATOM 140 CA PRO A 13 6.723 -5.209 2.892 1.00 0.00 C ATOM 141 C PRO A 13 6.999 -3.714 2.902 1.00 0.00 C ATOM 142 O PRO A 13 7.498 -3.138 1.928 1.00 0.00 O ATOM 143 CB PRO A 13 8.017 -5.992 2.648 1.00 0.00 C ATOM 144 CG PRO A 13 7.915 -6.514 1.254 1.00 0.00 C ATOM 145 CD PRO A 13 6.448 -6.669 0.969 1.00 0.00 C ATOM 0 HA PRO A 13 6.268 -5.408 3.862 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.891 -5.350 2.763 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.123 -6.807 3.365 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.378 -5.826 0.546 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.433 -7.468 1.157 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.224 -6.516 -0.087 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.089 -7.664 1.231 1.00 0.00 H new ATOM 153 N GLY A 14 6.678 -3.101 4.029 1.00 0.00 N ATOM 154 CA GLY A 14 6.889 -1.681 4.205 1.00 0.00 C ATOM 155 C GLY A 14 5.816 -0.837 3.549 1.00 0.00 C ATOM 156 O GLY A 14 5.975 0.378 3.428 1.00 0.00 O ATOM 0 H GLY A 14 6.269 -3.570 4.837 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.921 -1.454 5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.860 -1.410 3.791 1.00 0.00 H new ATOM 160 N CYS A 15 4.721 -1.457 3.128 1.00 0.00 N ATOM 161 CA CYS A 15 3.649 -0.698 2.500 1.00 0.00 C ATOM 162 C CYS A 15 2.515 -0.423 3.474 1.00 0.00 C ATOM 163 O CYS A 15 1.825 -1.336 3.924 1.00 0.00 O ATOM 164 CB CYS A 15 3.105 -1.410 1.262 1.00 0.00 C ATOM 165 SG CYS A 15 4.302 -1.533 -0.101 1.00 0.00 S ATOM 0 H CYS A 15 4.554 -2.460 3.207 1.00 0.00 H new ATOM 0 HA CYS A 15 4.081 0.254 2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.785 -2.413 1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.220 -0.880 0.909 1.00 0.00 H new ATOM 170 N THR A 16 2.316 0.849 3.770 1.00 0.00 N ATOM 171 CA THR A 16 1.254 1.274 4.654 1.00 0.00 C ATOM 172 C THR A 16 -0.042 1.405 3.866 1.00 0.00 C ATOM 173 O THR A 16 -0.031 1.880 2.727 1.00 0.00 O ATOM 174 CB THR A 16 1.600 2.618 5.324 1.00 0.00 C ATOM 175 OG1 THR A 16 2.187 3.508 4.363 1.00 0.00 O ATOM 176 CG2 THR A 16 2.560 2.413 6.484 1.00 0.00 C ATOM 0 H THR A 16 2.886 1.612 3.404 1.00 0.00 H new ATOM 0 HA THR A 16 1.132 0.525 5.437 1.00 0.00 H new ATOM 0 HB THR A 16 0.679 3.055 5.709 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.403 4.360 4.796 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.789 3.376 6.941 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.100 1.760 7.226 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.480 1.956 6.119 1.00 0.00 H new ATOM 184 N CYS A 17 -1.146 0.972 4.457 1.00 0.00 N ATOM 185 CA CYS A 17 -2.436 1.043 3.791 1.00 0.00 C ATOM 186 C CYS A 17 -2.822 2.495 3.511 1.00 0.00 C ATOM 187 O CYS A 17 -2.677 3.362 4.373 1.00 0.00 O ATOM 188 CB CYS A 17 -3.520 0.371 4.639 1.00 0.00 C ATOM 189 SG CYS A 17 -5.236 0.707 4.096 1.00 0.00 S ATOM 0 H CYS A 17 -1.174 0.569 5.394 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.353 0.513 2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.355 -0.706 4.628 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.410 0.700 5.672 1.00 0.00 H new ATOM 194 N SER A 18 -3.319 2.746 2.313 1.00 0.00 N ATOM 195 CA SER A 18 -3.744 4.073 1.912 1.00 0.00 C ATOM 196 C SER A 18 -5.023 3.940 1.090 1.00 0.00 C ATOM 197 O SER A 18 -5.610 2.861 1.064 1.00 0.00 O ATOM 198 CB SER A 18 -2.640 4.773 1.107 1.00 0.00 C ATOM 199 OG SER A 18 -2.938 6.145 0.896 1.00 0.00 O ATOM 0 H SER A 18 -3.439 2.035 1.592 1.00 0.00 H new ATOM 0 HA SER A 18 -3.939 4.685 2.793 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.691 4.683 1.635 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.518 4.274 0.145 1.00 0.00 H new ATOM 0 HG SER A 18 -2.215 6.562 0.382 1.00 0.00 H new ATOM 205 N LYS A 19 -5.437 5.032 0.439 1.00 0.00 N ATOM 206 CA LYS A 19 -6.660 5.085 -0.384 1.00 0.00 C ATOM 207 C LYS A 19 -6.807 3.889 -1.339 1.00 0.00 C ATOM 208 O LYS A 19 -6.493 3.980 -2.529 1.00 0.00 O ATOM 209 CB LYS A 19 -6.694 6.397 -1.178 1.00 0.00 C ATOM 210 CG LYS A 19 -5.391 6.717 -1.897 1.00 0.00 C ATOM 211 CD LYS A 19 -5.534 7.922 -2.813 1.00 0.00 C ATOM 212 CE LYS A 19 -6.511 7.646 -3.945 1.00 0.00 C ATOM 213 NZ LYS A 19 -6.635 8.808 -4.867 1.00 0.00 N ATOM 0 H LYS A 19 -4.930 5.917 0.466 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.503 5.036 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.499 6.346 -1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.933 7.215 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.608 6.909 -1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.076 5.852 -2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.877 8.781 -2.236 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.560 8.184 -3.227 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.180 6.772 -4.505 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.490 7.406 -3.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.310 8.580 -5.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.975 9.636 -4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.706 9.021 -5.284 1.00 0.00 H new ATOM 227 N ASN A 20 -7.279 2.771 -0.786 1.00 0.00 N ATOM 228 CA ASN A 20 -7.478 1.525 -1.524 1.00 0.00 C ATOM 229 C ASN A 20 -6.181 1.049 -2.169 1.00 0.00 C ATOM 230 O ASN A 20 -6.209 0.302 -3.146 1.00 0.00 O ATOM 231 CB ASN A 20 -8.561 1.687 -2.599 1.00 0.00 C ATOM 232 CG ASN A 20 -9.974 1.726 -2.034 1.00 0.00 C ATOM 233 OD1 ASN A 20 -10.932 1.949 -2.766 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.116 1.493 -0.737 1.00 0.00 N ATOM 0 H ASN A 20 -7.537 2.705 0.199 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.805 0.774 -0.805 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.375 2.605 -3.156 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.484 0.863 -3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.046 1.495 -0.317 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.296 1.311 -0.159 1.00 0.00 H new ATOM 241 N LYS A 21 -5.046 1.504 -1.637 1.00 0.00 N ATOM 242 CA LYS A 21 -3.739 1.142 -2.180 1.00 0.00 C ATOM 243 C LYS A 21 -2.667 1.147 -1.102 1.00 0.00 C ATOM 244 O LYS A 21 -2.693 1.978 -0.205 1.00 0.00 O ATOM 245 CB LYS A 21 -3.335 2.138 -3.265 1.00 0.00 C ATOM 246 CG LYS A 21 -4.247 2.124 -4.469 1.00 0.00 C ATOM 247 CD LYS A 21 -3.873 1.009 -5.430 1.00 0.00 C ATOM 248 CE LYS A 21 -4.946 0.795 -6.483 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.225 0.326 -5.880 1.00 0.00 N ATOM 0 H LYS A 21 -5.007 2.125 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.822 0.136 -2.592 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.324 3.141 -2.839 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.317 1.918 -3.588 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.280 1.996 -4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.190 3.084 -4.982 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.928 1.249 -5.917 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.719 0.085 -4.873 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.118 1.727 -7.022 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.599 0.064 -7.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.573 -0.502 -6.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.065 0.065 -4.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.931 1.088 -5.928 1.00 0.00 H new ATOM 263 N CYS A 22 -1.710 0.246 -1.215 1.00 0.00 N ATOM 264 CA CYS A 22 -0.613 0.190 -0.266 1.00 0.00 C ATOM 265 C CYS A 22 0.498 1.110 -0.752 1.00 0.00 C ATOM 266 O CYS A 22 0.768 1.184 -1.954 1.00 0.00 O ATOM 267 CB CYS A 22 -0.108 -1.240 -0.110 1.00 0.00 C ATOM 268 SG CYS A 22 -1.429 -2.426 0.279 1.00 0.00 S ATOM 0 H CYS A 22 -1.669 -0.457 -1.953 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.957 0.522 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.387 -1.546 -1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.642 -1.270 0.680 1.00 0.00 H new ATOM 273 N THR A 23 1.111 1.844 0.162 1.00 0.00 N ATOM 274 CA THR A 23 2.156 2.786 -0.205 1.00 0.00 C ATOM 275 C THR A 23 3.418 2.595 0.631 1.00 0.00 C ATOM 276 O THR A 23 3.345 2.377 1.836 1.00 0.00 O ATOM 277 CB THR A 23 1.654 4.232 -0.022 1.00 0.00 C ATOM 278 OG1 THR A 23 1.111 4.395 1.295 1.00 0.00 O ATOM 279 CG2 THR A 23 0.587 4.580 -1.051 1.00 0.00 C ATOM 0 H THR A 23 0.904 1.806 1.160 1.00 0.00 H new ATOM 0 HA THR A 23 2.403 2.598 -1.250 1.00 0.00 H new ATOM 0 HB THR A 23 2.502 4.902 -0.162 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.795 5.316 1.407 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.253 5.606 -0.896 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.003 4.481 -2.054 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.260 3.902 -0.941 1.00 0.00 H new ATOM 287 N ARG A 24 4.574 2.712 -0.006 1.00 0.00 N ATOM 288 CA ARG A 24 5.839 2.590 0.693 1.00 0.00 C ATOM 289 C ARG A 24 6.238 3.959 1.194 1.00 0.00 C ATOM 290 O ARG A 24 6.806 4.756 0.445 1.00 0.00 O ATOM 291 CB ARG A 24 6.939 2.035 -0.216 1.00 0.00 C ATOM 292 CG ARG A 24 6.598 0.706 -0.859 1.00 0.00 C ATOM 293 CD ARG A 24 7.836 -0.144 -1.116 1.00 0.00 C ATOM 294 NE ARG A 24 8.306 -0.823 0.097 1.00 0.00 N ATOM 295 CZ ARG A 24 9.117 -0.282 1.011 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.645 0.923 0.821 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.412 -0.966 2.110 1.00 0.00 N ATOM 0 H ARG A 24 4.659 2.891 -1.006 1.00 0.00 H new ATOM 0 HA ARG A 24 5.716 1.892 1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.149 2.763 -1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.853 1.921 0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.911 0.158 -0.214 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.079 0.883 -1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.612 -0.887 -1.882 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.633 0.488 -1.508 1.00 0.00 H new ATOM 0 HE ARG A 24 7.990 -1.780 0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.432 1.445 -0.029 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.263 1.326 1.526 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.020 -1.897 2.252 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.030 -0.560 2.813 1.00 0.00 H new ATOM 311 N ASN A 25 5.902 4.237 2.447 1.00 0.00 N ATOM 312 CA ASN A 25 6.190 5.530 3.060 1.00 0.00 C ATOM 313 C ASN A 25 5.541 6.646 2.246 1.00 0.00 C ATOM 314 O ASN A 25 6.072 7.752 2.148 1.00 0.00 O ATOM 315 CB ASN A 25 7.703 5.771 3.174 1.00 0.00 C ATOM 316 CG ASN A 25 8.403 4.758 4.064 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.472 3.569 3.747 1.00 0.00 O ATOM 318 ND2 ASN A 25 8.930 5.221 5.188 1.00 0.00 N ATOM 0 H ASN A 25 5.426 3.579 3.064 1.00 0.00 H new ATOM 0 HA ASN A 25 5.775 5.527 4.068 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.146 5.738 2.179 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.877 6.773 3.568 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.413 4.586 5.824 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.853 6.212 5.417 1.00 0.00 H new ATOM 325 N GLY A 26 4.383 6.344 1.664 1.00 0.00 N ATOM 326 CA GLY A 26 3.676 7.324 0.866 1.00 0.00 C ATOM 327 C GLY A 26 3.727 7.031 -0.626 1.00 0.00 C ATOM 328 O GLY A 26 2.859 7.479 -1.371 1.00 0.00 O ATOM 0 H GLY A 26 3.923 5.436 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.635 7.362 1.187 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.103 8.310 1.051 1.00 0.00 H new ATOM 332 N LEU A 27 4.745 6.297 -1.070 1.00 0.00 N ATOM 333 CA LEU A 27 4.894 5.974 -2.490 1.00 0.00 C ATOM 334 C LEU A 27 3.962 4.828 -2.899 1.00 0.00 C ATOM 335 O LEU A 27 4.141 3.687 -2.471 1.00 0.00 O ATOM 336 CB LEU A 27 6.349 5.610 -2.787 1.00 0.00 C ATOM 337 CG LEU A 27 6.730 5.619 -4.266 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.583 7.017 -4.849 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.150 5.107 -4.451 1.00 0.00 C ATOM 0 H LEU A 27 5.477 5.915 -0.471 1.00 0.00 H new ATOM 0 HA LEU A 27 4.617 6.852 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.997 6.307 -2.256 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.549 4.618 -2.382 1.00 0.00 H new ATOM 0 HG LEU A 27 6.052 4.954 -4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.859 7.002 -5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.549 7.346 -4.749 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.236 7.705 -4.312 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.406 5.120 -5.510 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.842 5.747 -3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.221 4.087 -4.073 1.00 0.00 H new ATOM 351 N PRO A 28 2.947 5.115 -3.732 1.00 0.00 N ATOM 352 CA PRO A 28 1.975 4.113 -4.187 1.00 0.00 C ATOM 353 C PRO A 28 2.500 3.202 -5.292 1.00 0.00 C ATOM 354 O PRO A 28 1.925 3.120 -6.375 1.00 0.00 O ATOM 355 CB PRO A 28 0.819 4.960 -4.704 1.00 0.00 C ATOM 356 CG PRO A 28 1.454 6.226 -5.168 1.00 0.00 C ATOM 357 CD PRO A 28 2.656 6.451 -4.288 1.00 0.00 C ATOM 0 HA PRO A 28 1.711 3.428 -3.381 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.294 4.459 -5.518 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.085 5.149 -3.920 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.749 6.151 -6.215 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.756 7.060 -5.092 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.501 6.839 -4.858 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.444 7.174 -3.500 1.00 0.00 H new ATOM 365 N VAL A 29 3.587 2.522 -5.006 1.00 0.00 N ATOM 366 CA VAL A 29 4.195 1.615 -5.967 1.00 0.00 C ATOM 367 C VAL A 29 3.920 0.158 -5.618 1.00 0.00 C ATOM 368 O VAL A 29 4.257 -0.743 -6.382 1.00 0.00 O ATOM 369 CB VAL A 29 5.718 1.832 -6.070 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.024 3.160 -6.742 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.368 1.760 -4.694 1.00 0.00 C ATOM 0 H VAL A 29 4.074 2.577 -4.112 1.00 0.00 H new ATOM 0 HA VAL A 29 3.739 1.840 -6.931 1.00 0.00 H new ATOM 0 HB VAL A 29 6.136 1.034 -6.684 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.104 3.295 -6.806 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.598 3.167 -7.745 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.590 3.972 -6.158 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.442 1.916 -4.791 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.946 2.532 -4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.182 0.780 -4.254 1.00 0.00 H new TER 381 VAL A 29