USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 183 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 1 GLU N :NH3+ -143:sc= 0.0533 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -175:sc= -4.53! USER MOD Set 1.3: A 10 CYS SG : rot -91:sc= 2.09 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -8.61! K(o=-16!,f=-14) USER MOD Set 1.5: A 20 MET CE :methyl -137:sc= 0 (180deg=-0.62) USER MOD Set 1.6: A 22 HIS : no HE2:sc= -3.93! C(o=-16!,f=-23!) USER MOD Set 1.7: A 23 CYS SG : rot -164:sc= -0.875 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0794 X(o=-0.079,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -1.5 K(o=-1.5,f=-0.72!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.0072) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.334 -3.403 3.781 1.00 0.00 N ATOM 2 CA GLU A 1 2.122 -3.104 2.557 1.00 0.00 C ATOM 3 C GLU A 1 1.218 -2.966 1.339 1.00 0.00 C ATOM 4 O GLU A 1 0.334 -3.791 1.108 1.00 0.00 O ATOM 5 CB GLU A 1 3.135 -4.230 2.339 1.00 0.00 C ATOM 6 CG GLU A 1 4.348 -4.141 3.250 1.00 0.00 C ATOM 7 CD GLU A 1 5.313 -5.293 3.050 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.131 -6.340 3.707 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.249 -5.149 2.237 1.00 0.00 O ATOM 0 H1 GLU A 1 1.755 -2.910 4.594 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.354 -3.081 3.650 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.341 -4.428 3.956 1.00 0.00 H new ATOM 0 HA GLU A 1 2.640 -2.154 2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.641 -5.188 2.499 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.468 -4.212 1.301 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.868 -3.201 3.066 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.017 -4.125 4.289 1.00 0.00 H new ATOM 18 N VAL A 2 1.448 -1.912 0.567 1.00 0.00 N ATOM 19 CA VAL A 2 0.661 -1.649 -0.628 1.00 0.00 C ATOM 20 C VAL A 2 0.749 -2.810 -1.615 1.00 0.00 C ATOM 21 O VAL A 2 -0.206 -3.100 -2.336 1.00 0.00 O ATOM 22 CB VAL A 2 1.124 -0.351 -1.317 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.500 -0.529 -1.944 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.108 0.098 -2.356 1.00 0.00 C ATOM 0 H VAL A 2 2.177 -1.223 0.749 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.376 -1.535 -0.314 1.00 0.00 H new ATOM 0 HB VAL A 2 1.200 0.427 -0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.804 0.401 -2.424 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.221 -0.791 -1.170 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.461 -1.325 -2.688 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.454 1.016 -2.831 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.008 -0.679 -3.111 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.852 0.279 -1.872 1.00 0.00 H new ATOM 34 N ARG A 3 1.902 -3.471 -1.640 1.00 0.00 N ATOM 35 CA ARG A 3 2.115 -4.601 -2.536 1.00 0.00 C ATOM 36 C ARG A 3 1.129 -5.725 -2.239 1.00 0.00 C ATOM 37 O ARG A 3 0.766 -6.496 -3.128 1.00 0.00 O ATOM 38 CB ARG A 3 3.550 -5.117 -2.406 1.00 0.00 C ATOM 39 CG ARG A 3 3.945 -6.096 -3.500 1.00 0.00 C ATOM 40 CD ARG A 3 4.700 -5.401 -4.622 1.00 0.00 C ATOM 41 NE ARG A 3 4.953 -6.297 -5.748 1.00 0.00 N ATOM 42 CZ ARG A 3 5.868 -6.068 -6.687 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.619 -4.975 -6.638 1.00 0.00 N ATOM 44 NH2 ARG A 3 6.034 -6.935 -7.676 1.00 0.00 N ATOM 0 H ARG A 3 2.702 -3.243 -1.050 1.00 0.00 H new ATOM 0 HA ARG A 3 1.950 -4.259 -3.558 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.235 -4.269 -2.423 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.667 -5.601 -1.437 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.566 -6.886 -3.077 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.052 -6.574 -3.902 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.127 -4.540 -4.966 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.648 -5.021 -4.240 1.00 0.00 H new ATOM 0 HE ARG A 3 4.395 -7.148 -5.819 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.496 -4.306 -5.878 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.319 -4.804 -7.360 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.460 -7.777 -7.717 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.735 -6.760 -8.396 1.00 0.00 H new ATOM 58 N ALA A 4 0.698 -5.814 -0.984 1.00 0.00 N ATOM 59 CA ALA A 4 -0.246 -6.847 -0.574 1.00 0.00 C ATOM 60 C ALA A 4 -1.678 -6.317 -0.533 1.00 0.00 C ATOM 61 O ALA A 4 -2.604 -7.041 -0.168 1.00 0.00 O ATOM 62 CB ALA A 4 0.148 -7.411 0.783 1.00 0.00 C ATOM 0 H ALA A 4 0.987 -5.184 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.210 -7.644 -1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.565 -8.181 1.078 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.146 -7.845 0.721 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.145 -6.612 1.524 1.00 0.00 H new ATOM 68 N CYS A 5 -1.858 -5.055 -0.910 1.00 0.00 N ATOM 69 CA CYS A 5 -3.181 -4.443 -0.915 1.00 0.00 C ATOM 70 C CYS A 5 -4.006 -4.943 -2.095 1.00 0.00 C ATOM 71 O CYS A 5 -3.463 -5.450 -3.076 1.00 0.00 O ATOM 72 CB CYS A 5 -3.071 -2.921 -0.984 1.00 0.00 C ATOM 73 SG CYS A 5 -4.622 -2.059 -0.583 1.00 0.00 S ATOM 0 H CYS A 5 -1.106 -4.438 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.679 -4.725 0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.293 -2.590 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.754 -2.633 -1.986 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.470 -0.782 -0.771 1.00 0.00 H new ATOM 78 N SER A 6 -5.321 -4.785 -1.998 1.00 0.00 N ATOM 79 CA SER A 6 -6.222 -5.208 -3.062 1.00 0.00 C ATOM 80 C SER A 6 -6.985 -4.015 -3.634 1.00 0.00 C ATOM 81 O SER A 6 -8.023 -4.183 -4.274 1.00 0.00 O ATOM 82 CB SER A 6 -7.206 -6.256 -2.539 1.00 0.00 C ATOM 83 OG SER A 6 -7.698 -5.900 -1.259 1.00 0.00 O ATOM 0 H SER A 6 -5.787 -4.367 -1.193 1.00 0.00 H new ATOM 0 HA SER A 6 -5.623 -5.649 -3.859 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.038 -6.358 -3.236 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.714 -7.227 -2.486 1.00 0.00 H new ATOM 0 HG SER A 6 -8.326 -6.585 -0.948 1.00 0.00 H new ATOM 89 N LEU A 7 -6.469 -2.808 -3.399 1.00 0.00 N ATOM 90 CA LEU A 7 -7.113 -1.596 -3.895 1.00 0.00 C ATOM 91 C LEU A 7 -6.355 -1.017 -5.088 1.00 0.00 C ATOM 92 O LEU A 7 -5.127 -1.080 -5.143 1.00 0.00 O ATOM 93 CB LEU A 7 -7.205 -0.546 -2.785 1.00 0.00 C ATOM 94 CG LEU A 7 -8.055 -0.950 -1.577 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.380 -0.531 -0.278 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.446 -0.340 -1.679 1.00 0.00 C ATOM 0 H LEU A 7 -5.611 -2.646 -2.871 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.118 -1.865 -4.220 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.197 -0.316 -2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.615 0.372 -3.207 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.153 -2.036 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.001 -0.828 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.407 -1.016 -0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.248 0.551 -0.269 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.038 -0.637 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.365 0.747 -1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.932 -0.693 -2.589 1.00 0.00 H new ATOM 108 N PRO A 8 -7.081 -0.434 -6.059 1.00 0.00 N ATOM 109 CA PRO A 8 -6.473 0.166 -7.248 1.00 0.00 C ATOM 110 C PRO A 8 -5.892 1.550 -6.967 1.00 0.00 C ATOM 111 O PRO A 8 -5.165 2.107 -7.790 1.00 0.00 O ATOM 112 CB PRO A 8 -7.647 0.266 -8.217 1.00 0.00 C ATOM 113 CG PRO A 8 -8.839 0.452 -7.342 1.00 0.00 C ATOM 114 CD PRO A 8 -8.553 -0.307 -6.071 1.00 0.00 C ATOM 0 HA PRO A 8 -5.634 -0.420 -7.624 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.524 1.103 -8.904 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.738 -0.634 -8.825 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.008 1.509 -7.134 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.740 0.074 -7.826 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.915 0.230 -5.194 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.039 -1.283 -6.070 1.00 0.00 H new ATOM 122 N HIS A 9 -6.216 2.099 -5.798 1.00 0.00 N ATOM 123 CA HIS A 9 -5.727 3.415 -5.405 1.00 0.00 C ATOM 124 C HIS A 9 -4.292 3.328 -4.909 1.00 0.00 C ATOM 125 O HIS A 9 -3.402 4.017 -5.408 1.00 0.00 O ATOM 126 CB HIS A 9 -6.609 4.001 -4.301 1.00 0.00 C ATOM 127 CG HIS A 9 -6.384 5.462 -4.072 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.283 6.434 -4.458 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.352 6.115 -3.488 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.812 7.623 -4.123 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.643 7.456 -3.533 1.00 0.00 N ATOM 0 H HIS A 9 -6.817 1.650 -5.106 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.763 4.064 -6.280 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.656 3.838 -4.558 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.421 3.462 -3.372 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.466 5.665 -3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.300 8.570 -4.302 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.051 8.203 -3.169 1.00 0.00 H new ATOM 140 N CYS A 10 -4.083 2.475 -3.917 1.00 0.00 N ATOM 141 CA CYS A 10 -2.764 2.283 -3.333 1.00 0.00 C ATOM 142 C CYS A 10 -1.772 1.791 -4.383 1.00 0.00 C ATOM 143 O CYS A 10 -0.569 2.025 -4.271 1.00 0.00 O ATOM 144 CB CYS A 10 -2.840 1.288 -2.173 1.00 0.00 C ATOM 145 SG CYS A 10 -4.288 1.515 -1.087 1.00 0.00 S ATOM 0 H CYS A 10 -4.815 1.902 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.414 3.244 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.858 0.276 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.933 1.375 -1.574 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.981 2.325 -0.118 1.00 0.00 H new ATOM 150 N ARG A 11 -2.286 1.114 -5.406 1.00 0.00 N ATOM 151 CA ARG A 11 -1.442 0.597 -6.476 1.00 0.00 C ATOM 152 C ARG A 11 -0.918 1.736 -7.345 1.00 0.00 C ATOM 153 O ARG A 11 -1.502 2.061 -8.379 1.00 0.00 O ATOM 154 CB ARG A 11 -2.222 -0.399 -7.335 1.00 0.00 C ATOM 155 CG ARG A 11 -1.378 -1.072 -8.405 1.00 0.00 C ATOM 156 CD ARG A 11 -1.974 -2.405 -8.829 1.00 0.00 C ATOM 157 NE ARG A 11 -1.043 -3.190 -9.635 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.034 -3.895 -9.126 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.176 -3.915 -7.816 1.00 0.00 N ATOM 160 NH2 ARG A 11 0.766 -4.581 -9.930 1.00 0.00 N ATOM 0 H ARG A 11 -3.280 0.912 -5.516 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.593 0.085 -6.024 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.652 -1.164 -6.689 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.054 0.119 -7.813 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.297 -0.416 -9.272 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.367 -1.228 -8.028 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.255 -2.974 -7.943 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.887 -2.229 -9.398 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.173 -3.199 -10.647 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.437 -3.389 -7.193 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.950 -4.457 -7.432 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.609 -4.569 -10.938 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.539 -5.121 -9.541 1.00 0.00 H new ATOM 174 N THR A 12 0.184 2.342 -6.915 1.00 0.00 N ATOM 175 CA THR A 12 0.785 3.450 -7.650 1.00 0.00 C ATOM 176 C THR A 12 2.246 3.156 -7.984 1.00 0.00 C ATOM 177 O THR A 12 2.567 2.754 -9.103 1.00 0.00 O ATOM 178 CB THR A 12 0.679 4.740 -6.833 1.00 0.00 C ATOM 179 OG1 THR A 12 -0.676 5.060 -6.576 1.00 0.00 O ATOM 180 CG2 THR A 12 1.312 5.936 -7.512 1.00 0.00 C ATOM 0 H THR A 12 0.679 2.085 -6.061 1.00 0.00 H new ATOM 0 HA THR A 12 0.241 3.575 -8.586 1.00 0.00 H new ATOM 0 HB THR A 12 1.221 4.540 -5.909 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.723 5.886 -6.051 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.200 6.816 -6.878 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.371 5.741 -7.679 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.821 6.114 -8.469 1.00 0.00 H new ATOM 188 N MET A 13 3.127 3.360 -7.009 1.00 0.00 N ATOM 189 CA MET A 13 4.551 3.116 -7.202 1.00 0.00 C ATOM 190 C MET A 13 5.129 2.299 -6.049 1.00 0.00 C ATOM 191 O MET A 13 6.343 2.265 -5.855 1.00 0.00 O ATOM 192 CB MET A 13 5.303 4.442 -7.329 1.00 0.00 C ATOM 193 CG MET A 13 4.765 5.344 -8.427 1.00 0.00 C ATOM 194 SD MET A 13 5.778 6.815 -8.677 1.00 0.00 S ATOM 195 CE MET A 13 5.167 7.382 -10.263 1.00 0.00 C ATOM 0 H MET A 13 2.879 3.694 -6.078 1.00 0.00 H new ATOM 0 HA MET A 13 4.673 2.545 -8.122 1.00 0.00 H new ATOM 0 HB2 MET A 13 5.252 4.972 -6.378 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.356 4.236 -7.523 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.711 4.782 -9.359 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.748 5.646 -8.178 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.698 8.288 -10.555 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.330 6.608 -11.013 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.101 7.595 -10.187 1.00 0.00 H new ATOM 205 N LYS A 14 4.249 1.644 -5.290 1.00 0.00 N ATOM 206 CA LYS A 14 4.656 0.820 -4.151 1.00 0.00 C ATOM 207 C LYS A 14 4.918 1.678 -2.911 1.00 0.00 C ATOM 208 O LYS A 14 5.583 1.240 -1.972 1.00 0.00 O ATOM 209 CB LYS A 14 5.891 -0.031 -4.507 1.00 0.00 C ATOM 210 CG LYS A 14 7.211 0.512 -3.976 1.00 0.00 C ATOM 211 CD LYS A 14 8.383 0.070 -4.838 1.00 0.00 C ATOM 212 CE LYS A 14 9.712 0.475 -4.222 1.00 0.00 C ATOM 213 NZ LYS A 14 10.831 -0.383 -4.700 1.00 0.00 N ATOM 0 H LYS A 14 3.241 1.669 -5.446 1.00 0.00 H new ATOM 0 HA LYS A 14 3.834 0.144 -3.915 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.745 -1.039 -4.118 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.958 -0.114 -5.592 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.171 1.601 -3.945 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.361 0.169 -2.952 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.355 -1.012 -4.965 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.292 0.510 -5.831 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.923 1.516 -4.467 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.643 0.410 -3.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.719 -0.074 -4.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.643 -1.373 -4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.914 -0.302 -5.734 1.00 0.00 H new ATOM 227 N ASN A 15 4.384 2.897 -2.910 1.00 0.00 N ATOM 228 CA ASN A 15 4.554 3.804 -1.787 1.00 0.00 C ATOM 229 C ASN A 15 3.825 3.278 -0.554 1.00 0.00 C ATOM 230 O ASN A 15 2.762 3.778 -0.187 1.00 0.00 O ATOM 231 CB ASN A 15 4.035 5.194 -2.152 1.00 0.00 C ATOM 232 CG ASN A 15 2.676 5.152 -2.824 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.748 4.506 -2.335 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.552 5.842 -3.951 1.00 0.00 N ATOM 0 H ASN A 15 3.830 3.276 -3.678 1.00 0.00 H new ATOM 0 HA ASN A 15 5.617 3.871 -1.556 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.971 5.802 -1.250 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.749 5.682 -2.815 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.661 5.851 -4.448 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.347 6.363 -4.320 1.00 0.00 H new ATOM 241 N VAL A 16 4.404 2.262 0.078 1.00 0.00 N ATOM 242 CA VAL A 16 3.812 1.657 1.268 1.00 0.00 C ATOM 243 C VAL A 16 3.453 2.710 2.311 1.00 0.00 C ATOM 244 O VAL A 16 2.484 2.553 3.054 1.00 0.00 O ATOM 245 CB VAL A 16 4.760 0.626 1.904 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.054 -0.138 3.013 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.300 -0.327 0.848 1.00 0.00 C ATOM 0 H VAL A 16 5.285 1.839 -0.214 1.00 0.00 H new ATOM 0 HA VAL A 16 2.902 1.154 0.941 1.00 0.00 H new ATOM 0 HB VAL A 16 5.603 1.159 2.343 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.741 -0.862 3.450 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.724 0.560 3.783 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.190 -0.660 2.602 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.969 -1.049 1.317 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.471 -0.854 0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.848 0.238 0.094 1.00 0.00 H new ATOM 257 N LEU A 17 4.236 3.783 2.365 1.00 0.00 N ATOM 258 CA LEU A 17 3.988 4.855 3.323 1.00 0.00 C ATOM 259 C LEU A 17 2.595 5.435 3.130 1.00 0.00 C ATOM 260 O LEU A 17 1.924 5.812 4.090 1.00 0.00 O ATOM 261 CB LEU A 17 5.040 5.956 3.177 1.00 0.00 C ATOM 262 CG LEU A 17 6.380 5.666 3.856 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.502 6.428 3.168 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.316 6.024 5.333 1.00 0.00 C ATOM 0 H LEU A 17 5.043 3.933 1.760 1.00 0.00 H new ATOM 0 HA LEU A 17 4.054 4.437 4.327 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.218 6.129 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.635 6.881 3.587 1.00 0.00 H new ATOM 0 HG LEU A 17 6.588 4.599 3.770 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.448 6.210 3.664 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.562 6.123 2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.302 7.498 3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.277 5.812 5.801 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.086 7.084 5.441 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.538 5.433 5.817 1.00 0.00 H new ATOM 276 N ASN A 18 2.166 5.489 1.879 1.00 0.00 N ATOM 277 CA ASN A 18 0.847 6.007 1.540 1.00 0.00 C ATOM 278 C ASN A 18 -0.232 4.989 1.881 1.00 0.00 C ATOM 279 O ASN A 18 -1.318 5.344 2.338 1.00 0.00 O ATOM 280 CB ASN A 18 0.779 6.367 0.055 1.00 0.00 C ATOM 281 CG ASN A 18 -0.070 7.595 -0.204 1.00 0.00 C ATOM 282 OD1 ASN A 18 -1.150 7.750 0.367 1.00 0.00 O ATOM 283 ND2 ASN A 18 0.414 8.478 -1.071 1.00 0.00 N ATOM 0 H ASN A 18 2.714 5.179 1.077 1.00 0.00 H new ATOM 0 HA ASN A 18 0.673 6.909 2.128 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.788 6.540 -0.320 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.372 5.523 -0.502 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.114 9.324 -1.286 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.314 8.310 -1.522 1.00 0.00 H new ATOM 290 N HIS A 19 0.081 3.719 1.655 1.00 0.00 N ATOM 291 CA HIS A 19 -0.854 2.638 1.937 1.00 0.00 C ATOM 292 C HIS A 19 -0.904 2.339 3.434 1.00 0.00 C ATOM 293 O HIS A 19 -1.869 1.760 3.927 1.00 0.00 O ATOM 294 CB HIS A 19 -0.466 1.381 1.147 1.00 0.00 C ATOM 295 CG HIS A 19 -1.061 0.111 1.681 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.345 -0.275 1.376 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.509 -0.818 2.500 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.543 -1.412 2.009 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.459 -1.785 2.703 1.00 0.00 N ATOM 0 H HIS A 19 0.977 3.412 1.276 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.849 2.953 1.623 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.777 1.507 0.110 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.620 1.288 1.145 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -3.009 0.219 0.780 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.489 -0.800 2.913 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.464 -1.974 1.973 1.00 0.00 H new ATOM 307 N MET A 20 0.137 2.738 4.156 1.00 0.00 N ATOM 308 CA MET A 20 0.193 2.507 5.594 1.00 0.00 C ATOM 309 C MET A 20 -0.422 3.671 6.369 1.00 0.00 C ATOM 310 O MET A 20 -0.186 3.821 7.568 1.00 0.00 O ATOM 311 CB MET A 20 1.639 2.286 6.043 1.00 0.00 C ATOM 312 CG MET A 20 2.132 0.865 5.827 1.00 0.00 C ATOM 313 SD MET A 20 3.582 0.474 6.825 1.00 0.00 S ATOM 314 CE MET A 20 3.799 -1.262 6.442 1.00 0.00 C ATOM 0 H MET A 20 0.949 3.220 3.772 1.00 0.00 H new ATOM 0 HA MET A 20 -0.389 1.611 5.809 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.288 2.973 5.501 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.724 2.535 7.101 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.331 0.166 6.068 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.372 0.724 4.773 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.025 -1.811 7.356 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.883 -1.654 6.000 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.621 -1.379 5.736 1.00 0.00 H new ATOM 324 N THR A 21 -1.213 4.489 5.681 1.00 0.00 N ATOM 325 CA THR A 21 -1.861 5.629 6.306 1.00 0.00 C ATOM 326 C THR A 21 -3.387 5.498 6.241 1.00 0.00 C ATOM 327 O THR A 21 -4.109 6.316 6.812 1.00 0.00 O ATOM 328 CB THR A 21 -1.388 6.931 5.637 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.472 7.613 6.475 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.502 7.904 5.300 1.00 0.00 C ATOM 0 H THR A 21 -1.419 4.380 4.688 1.00 0.00 H new ATOM 0 HA THR A 21 -1.580 5.657 7.359 1.00 0.00 H new ATOM 0 HB THR A 21 -0.929 6.610 4.702 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.179 8.438 6.036 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.079 8.793 4.832 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.203 7.431 4.613 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.025 8.188 6.213 1.00 0.00 H new ATOM 338 N HIS A 22 -3.875 4.473 5.542 1.00 0.00 N ATOM 339 CA HIS A 22 -5.317 4.263 5.414 1.00 0.00 C ATOM 340 C HIS A 22 -5.691 2.784 5.431 1.00 0.00 C ATOM 341 O HIS A 22 -6.837 2.432 5.712 1.00 0.00 O ATOM 342 CB HIS A 22 -5.838 4.898 4.123 1.00 0.00 C ATOM 343 CG HIS A 22 -5.126 4.449 2.876 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.851 5.305 1.832 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.637 3.235 2.499 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.229 4.644 0.873 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.083 3.390 1.254 1.00 0.00 N ATOM 0 H HIS A 22 -3.300 3.782 5.060 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.781 4.739 6.278 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.899 4.669 4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.752 5.981 4.205 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -5.091 6.296 1.804 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.678 2.321 3.073 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.896 5.061 -0.066 1.00 0.00 H new ATOM 356 N CYS A 23 -4.740 1.924 5.097 1.00 0.00 N ATOM 357 CA CYS A 23 -4.989 0.503 5.041 1.00 0.00 C ATOM 358 C CYS A 23 -4.397 -0.211 6.253 1.00 0.00 C ATOM 359 O CYS A 23 -3.319 0.144 6.730 1.00 0.00 O ATOM 360 CB CYS A 23 -4.379 -0.034 3.755 1.00 0.00 C ATOM 361 SG CYS A 23 -5.540 -0.140 2.353 1.00 0.00 S ATOM 0 H CYS A 23 -3.785 2.194 4.860 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.063 0.320 5.055 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.543 0.605 3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.971 -1.026 3.948 1.00 0.00 H new ATOM 0 HG CYS A 23 -5.036 -0.903 1.429 1.00 0.00 H new