USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 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 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -133:sc= 0.189 (180deg=-0.0411) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 1.03 (180deg=0.98) USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= 0.687 (180deg=0.436) USER MOD Single : A 19 SER OG : rot -150:sc= 0.391 USER MOD Single : A 30 ASN : amide:sc= -0.137 K(o=-0.14,f=-4.5!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.209 0.663 -1.129 1.00 0.00 N ATOM 2 CA SER A 1 2.503 1.937 -1.361 1.00 0.00 C ATOM 3 C SER A 1 2.099 2.123 -2.836 1.00 0.00 C ATOM 4 O SER A 1 2.946 2.029 -3.729 1.00 0.00 O ATOM 5 CB SER A 1 3.356 3.114 -0.889 1.00 0.00 C ATOM 6 OG SER A 1 2.559 4.285 -0.847 1.00 0.00 O ATOM 0 H1 SER A 1 2.807 0.190 -0.295 1.00 0.00 H new ATOM 0 H3 SER A 1 4.219 0.850 -0.967 1.00 0.00 H new ATOM 0 HA SER A 1 1.583 1.905 -0.777 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.768 2.906 0.098 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.200 3.259 -1.563 1.00 0.00 H new ATOM 0 HG SER A 1 3.104 5.041 -0.543 1.00 0.00 H new ATOM 12 N GLY A 2 0.808 2.368 -3.093 1.00 0.00 N ATOM 13 CA GLY A 2 0.221 2.525 -4.432 1.00 0.00 C ATOM 14 C GLY A 2 -0.361 3.921 -4.672 1.00 0.00 C ATOM 15 O GLY A 2 0.072 4.631 -5.583 1.00 0.00 O ATOM 0 H GLY A 2 0.118 2.466 -2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.984 2.322 -5.183 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.565 1.782 -4.567 1.00 0.00 H new ATOM 19 N SER A 3 -1.359 4.311 -3.873 1.00 0.00 N ATOM 20 CA SER A 3 -2.106 5.574 -4.003 1.00 0.00 C ATOM 21 C SER A 3 -1.274 6.796 -3.576 1.00 0.00 C ATOM 22 O SER A 3 -1.127 7.084 -2.388 1.00 0.00 O ATOM 23 CB SER A 3 -3.415 5.515 -3.204 1.00 0.00 C ATOM 24 OG SER A 3 -4.242 4.464 -3.685 1.00 0.00 O ATOM 0 H SER A 3 -1.682 3.741 -3.092 1.00 0.00 H new ATOM 0 HA SER A 3 -2.339 5.695 -5.061 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.197 5.360 -2.147 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.941 6.466 -3.285 1.00 0.00 H new ATOM 0 HG SER A 3 -5.072 4.437 -3.165 1.00 0.00 H new ATOM 30 N ASP A 4 -0.739 7.541 -4.547 1.00 0.00 N ATOM 31 CA ASP A 4 0.138 8.710 -4.346 1.00 0.00 C ATOM 32 C ASP A 4 -0.486 9.850 -3.503 1.00 0.00 C ATOM 33 O ASP A 4 0.235 10.636 -2.886 1.00 0.00 O ATOM 34 CB ASP A 4 0.564 9.226 -5.729 1.00 0.00 C ATOM 35 CG ASP A 4 1.603 10.359 -5.649 1.00 0.00 C ATOM 36 OD1 ASP A 4 2.766 10.088 -5.267 1.00 0.00 O ATOM 37 OD2 ASP A 4 1.270 11.516 -6.007 1.00 0.00 O ATOM 0 H ASP A 4 -0.908 7.344 -5.533 1.00 0.00 H new ATOM 0 HA ASP A 4 0.995 8.378 -3.760 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.977 8.400 -6.308 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.315 9.583 -6.265 1.00 0.00 H new ATOM 42 N GLY A 5 -1.822 9.914 -3.420 1.00 0.00 N ATOM 43 CA GLY A 5 -2.577 10.862 -2.588 1.00 0.00 C ATOM 44 C GLY A 5 -2.638 10.522 -1.086 1.00 0.00 C ATOM 45 O GLY A 5 -3.248 11.274 -0.321 1.00 0.00 O ATOM 0 H GLY A 5 -2.428 9.286 -3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.134 11.851 -2.701 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.596 10.923 -2.971 1.00 0.00 H new ATOM 49 N GLY A 6 -2.034 9.409 -0.652 1.00 0.00 N ATOM 50 CA GLY A 6 -2.008 8.924 0.736 1.00 0.00 C ATOM 51 C GLY A 6 -0.648 8.352 1.161 1.00 0.00 C ATOM 52 O GLY A 6 0.385 8.630 0.544 1.00 0.00 O ATOM 0 H GLY A 6 -1.526 8.793 -1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.273 9.744 1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.771 8.155 0.858 1.00 0.00 H new ATOM 56 N VAL A 7 -0.634 7.630 2.288 1.00 0.00 N ATOM 57 CA VAL A 7 0.552 6.965 2.867 1.00 0.00 C ATOM 58 C VAL A 7 0.251 5.515 3.258 1.00 0.00 C ATOM 59 O VAL A 7 -0.885 5.166 3.583 1.00 0.00 O ATOM 60 CB VAL A 7 1.086 7.784 4.066 1.00 0.00 C ATOM 61 CG1 VAL A 7 0.135 7.812 5.272 1.00 0.00 C ATOM 62 CG2 VAL A 7 2.469 7.322 4.541 1.00 0.00 C ATOM 0 H VAL A 7 -1.475 7.484 2.846 1.00 0.00 H new ATOM 0 HA VAL A 7 1.331 6.926 2.106 1.00 0.00 H new ATOM 0 HB VAL A 7 1.164 8.796 3.668 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.579 8.405 6.072 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.815 8.256 4.976 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.034 6.795 5.626 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.788 7.935 5.384 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.417 6.278 4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.186 7.423 3.726 1.00 0.00 H new ATOM 72 N CYS A 8 1.277 4.664 3.246 1.00 0.00 N ATOM 73 CA CYS A 8 1.236 3.312 3.798 1.00 0.00 C ATOM 74 C CYS A 8 2.488 3.038 4.665 1.00 0.00 C ATOM 75 O CYS A 8 3.602 3.342 4.228 1.00 0.00 O ATOM 76 CB CYS A 8 1.142 2.277 2.671 1.00 0.00 C ATOM 77 SG CYS A 8 1.015 0.604 3.320 1.00 0.00 S ATOM 0 H CYS A 8 2.182 4.903 2.841 1.00 0.00 H new ATOM 0 HA CYS A 8 0.351 3.228 4.429 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.274 2.494 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.021 2.354 2.031 1.00 0.00 H new ATOM 82 N PRO A 9 2.342 2.415 5.855 1.00 0.00 N ATOM 83 CA PRO A 9 3.446 1.889 6.673 1.00 0.00 C ATOM 84 C PRO A 9 4.401 0.876 5.998 1.00 0.00 C ATOM 85 O PRO A 9 5.460 0.591 6.560 1.00 0.00 O ATOM 86 CB PRO A 9 2.762 1.242 7.882 1.00 0.00 C ATOM 87 CG PRO A 9 1.483 2.056 8.048 1.00 0.00 C ATOM 88 CD PRO A 9 1.093 2.362 6.605 1.00 0.00 C ATOM 0 HA PRO A 9 4.114 2.718 6.907 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.547 0.188 7.704 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.389 1.294 8.772 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.708 1.492 8.566 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.653 2.966 8.623 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.431 1.592 6.208 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.557 3.309 6.538 1.00 0.00 H new ATOM 96 N LYS A 10 4.056 0.342 4.812 1.00 0.00 N ATOM 97 CA LYS A 10 4.843 -0.609 3.987 1.00 0.00 C ATOM 98 C LYS A 10 5.380 -1.808 4.790 1.00 0.00 C ATOM 99 O LYS A 10 6.586 -2.054 4.873 1.00 0.00 O ATOM 100 CB LYS A 10 5.938 0.158 3.215 1.00 0.00 C ATOM 101 CG LYS A 10 5.360 1.062 2.113 1.00 0.00 C ATOM 102 CD LYS A 10 6.397 2.059 1.573 1.00 0.00 C ATOM 103 CE LYS A 10 6.662 3.182 2.585 1.00 0.00 C ATOM 104 NZ LYS A 10 7.634 4.177 2.056 1.00 0.00 N ATOM 0 H LYS A 10 3.166 0.574 4.372 1.00 0.00 H new ATOM 0 HA LYS A 10 4.174 -1.063 3.256 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.513 0.765 3.914 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.631 -0.556 2.769 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.993 0.443 1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.504 1.609 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.328 1.537 1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.041 2.486 0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.725 3.682 2.828 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.045 2.755 3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.790 4.921 2.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.536 3.704 1.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.256 4.602 1.185 1.00 0.00 H new ATOM 118 N ILE A 11 4.452 -2.568 5.367 1.00 0.00 N ATOM 119 CA ILE A 11 4.703 -3.787 6.147 1.00 0.00 C ATOM 120 C ILE A 11 4.988 -4.995 5.238 1.00 0.00 C ATOM 121 O ILE A 11 4.559 -5.053 4.085 1.00 0.00 O ATOM 122 CB ILE A 11 3.508 -4.070 7.094 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.153 -4.176 6.349 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.465 -2.988 8.185 1.00 0.00 C ATOM 125 CD1 ILE A 11 0.975 -4.589 7.242 1.00 0.00 C ATOM 0 H ILE A 11 3.459 -2.345 5.303 1.00 0.00 H new ATOM 0 HA ILE A 11 5.596 -3.624 6.751 1.00 0.00 H new ATOM 0 HB ILE A 11 3.665 -5.047 7.550 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.927 -3.213 5.891 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.252 -4.899 5.539 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.627 -3.180 8.855 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.395 -3.007 8.753 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.342 -2.009 7.722 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.065 -4.640 6.644 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.176 -5.566 7.680 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.846 -3.854 8.037 1.00 0.00 H new ATOM 137 N LEU A 12 5.669 -6.000 5.791 1.00 0.00 N ATOM 138 CA LEU A 12 6.036 -7.272 5.134 1.00 0.00 C ATOM 139 C LEU A 12 4.882 -8.298 5.078 1.00 0.00 C ATOM 140 O LEU A 12 5.107 -9.497 4.905 1.00 0.00 O ATOM 141 CB LEU A 12 7.286 -7.873 5.813 1.00 0.00 C ATOM 142 CG LEU A 12 8.537 -6.971 5.812 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.672 -7.672 6.558 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.026 -6.648 4.399 1.00 0.00 C ATOM 0 H LEU A 12 5.999 -5.955 6.755 1.00 0.00 H new ATOM 0 HA LEU A 12 6.264 -7.036 4.094 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.036 -8.117 6.845 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.534 -8.810 5.315 1.00 0.00 H new ATOM 0 HG LEU A 12 8.255 -6.038 6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.556 -7.035 6.557 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.366 -7.867 7.586 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.904 -8.615 6.064 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.908 -6.011 4.456 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.280 -7.573 3.881 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.239 -6.130 3.851 1.00 0.00 H new ATOM 156 N LYS A 13 3.631 -7.849 5.229 1.00 0.00 N ATOM 157 CA LYS A 13 2.417 -8.658 5.068 1.00 0.00 C ATOM 158 C LYS A 13 2.281 -9.156 3.621 1.00 0.00 C ATOM 159 O LYS A 13 2.132 -8.352 2.695 1.00 0.00 O ATOM 160 CB LYS A 13 1.208 -7.817 5.507 1.00 0.00 C ATOM 161 CG LYS A 13 -0.087 -8.634 5.562 1.00 0.00 C ATOM 162 CD LYS A 13 -1.249 -7.767 6.057 1.00 0.00 C ATOM 163 CE LYS A 13 -2.510 -8.624 6.202 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.689 -7.794 6.552 1.00 0.00 N ATOM 0 H LYS A 13 3.429 -6.880 5.475 1.00 0.00 H new ATOM 0 HA LYS A 13 2.472 -9.547 5.696 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.405 -7.389 6.490 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.079 -6.984 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.317 -9.029 4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.044 -9.490 6.225 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.994 -7.314 7.015 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.431 -6.952 5.357 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.700 -9.155 5.269 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.353 -9.379 6.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.495 -8.412 6.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.465 -7.204 7.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.935 -7.183 5.747 1.00 0.00 H new ATOM 178 N LYS A 14 2.344 -10.478 3.414 1.00 0.00 N ATOM 179 CA LYS A 14 2.006 -11.106 2.130 1.00 0.00 C ATOM 180 C LYS A 14 0.510 -10.960 1.850 1.00 0.00 C ATOM 181 O LYS A 14 -0.312 -11.007 2.769 1.00 0.00 O ATOM 182 CB LYS A 14 2.397 -12.594 2.100 1.00 0.00 C ATOM 183 CG LYS A 14 3.916 -12.756 1.950 1.00 0.00 C ATOM 184 CD LYS A 14 4.353 -14.159 1.499 1.00 0.00 C ATOM 185 CE LYS A 14 3.855 -14.565 0.100 1.00 0.00 C ATOM 186 NZ LYS A 14 4.237 -13.587 -0.957 1.00 0.00 N ATOM 0 H LYS A 14 2.631 -11.143 4.133 1.00 0.00 H new ATOM 0 HA LYS A 14 2.576 -10.594 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.064 -13.081 3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.890 -13.091 1.273 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.280 -12.024 1.229 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.392 -12.528 2.904 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.442 -14.208 1.511 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.993 -14.888 2.225 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.260 -15.544 -0.154 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.770 -14.665 0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.204 -14.051 -1.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.573 -12.787 -0.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.201 -13.240 -0.777 1.00 0.00 H new ATOM 200 N CYS A 15 0.164 -10.812 0.579 1.00 0.00 N ATOM 201 CA CYS A 15 -1.220 -10.602 0.127 1.00 0.00 C ATOM 202 C CYS A 15 -1.595 -11.373 -1.152 1.00 0.00 C ATOM 203 O CYS A 15 -0.755 -11.986 -1.820 1.00 0.00 O ATOM 204 CB CYS A 15 -1.431 -9.096 -0.054 1.00 0.00 C ATOM 205 SG CYS A 15 -0.301 -8.368 -1.266 1.00 0.00 S ATOM 0 H CYS A 15 0.840 -10.833 -0.184 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.885 -11.006 0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.459 -8.913 -0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.297 -8.597 0.906 1.00 0.00 H new ATOM 210 N ARG A 16 -2.889 -11.306 -1.487 1.00 0.00 N ATOM 211 CA ARG A 16 -3.545 -11.834 -2.694 1.00 0.00 C ATOM 212 C ARG A 16 -4.309 -10.736 -3.447 1.00 0.00 C ATOM 213 O ARG A 16 -4.472 -10.832 -4.666 1.00 0.00 O ATOM 214 CB ARG A 16 -4.544 -12.956 -2.337 1.00 0.00 C ATOM 215 CG ARG A 16 -4.049 -14.119 -1.449 1.00 0.00 C ATOM 216 CD ARG A 16 -3.876 -13.820 0.053 1.00 0.00 C ATOM 217 NE ARG A 16 -4.990 -13.032 0.624 1.00 0.00 N ATOM 218 CZ ARG A 16 -6.139 -13.462 1.110 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.465 -14.723 1.128 1.00 0.00 N ATOM 220 NH2 ARG A 16 -6.994 -12.613 1.590 1.00 0.00 N ATOM 0 H ARG A 16 -3.560 -10.844 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.752 -12.228 -3.330 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.397 -12.496 -1.838 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.912 -13.383 -3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.750 -14.948 -1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.091 -14.461 -1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.790 -14.761 0.596 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.942 -13.278 0.204 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.852 -12.022 0.645 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.821 -15.422 0.757 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.364 -15.012 1.513 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.777 -11.616 1.591 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.883 -12.942 1.966 1.00 0.00 H new ATOM 234 N ARG A 17 -4.783 -9.706 -2.730 1.00 0.00 N ATOM 235 CA ARG A 17 -5.621 -8.594 -3.228 1.00 0.00 C ATOM 236 C ARG A 17 -5.341 -7.299 -2.466 1.00 0.00 C ATOM 237 O ARG A 17 -4.771 -7.326 -1.382 1.00 0.00 O ATOM 238 CB ARG A 17 -7.114 -8.974 -3.137 1.00 0.00 C ATOM 239 CG ARG A 17 -7.531 -9.567 -1.775 1.00 0.00 C ATOM 240 CD ARG A 17 -9.033 -9.441 -1.494 1.00 0.00 C ATOM 241 NE ARG A 17 -9.877 -9.891 -2.618 1.00 0.00 N ATOM 242 CZ ARG A 17 -10.782 -9.184 -3.279 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.047 -7.935 -3.006 1.00 0.00 N ATOM 244 NH2 ARG A 17 -11.449 -9.732 -4.253 1.00 0.00 N ATOM 0 H ARG A 17 -4.584 -9.618 -1.734 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.367 -8.418 -4.273 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.716 -8.087 -3.335 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.343 -9.696 -3.921 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.249 -10.619 -1.743 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.977 -9.064 -0.982 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.280 -10.025 -0.607 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.267 -8.401 -1.267 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.749 -10.857 -2.921 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.548 -7.460 -2.254 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.753 -7.434 -3.545 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.275 -10.704 -4.507 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.146 -9.189 -4.763 1.00 0.00 H new ATOM 258 N ASP A 18 -5.773 -6.157 -2.995 1.00 0.00 N ATOM 259 CA ASP A 18 -5.490 -4.840 -2.399 1.00 0.00 C ATOM 260 C ASP A 18 -6.185 -4.639 -1.039 1.00 0.00 C ATOM 261 O ASP A 18 -5.706 -3.879 -0.196 1.00 0.00 O ATOM 262 CB ASP A 18 -5.898 -3.722 -3.368 1.00 0.00 C ATOM 263 CG ASP A 18 -5.216 -3.850 -4.738 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.975 -4.012 -4.773 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.920 -3.796 -5.774 1.00 0.00 O ATOM 0 H ASP A 18 -6.329 -6.111 -3.849 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.416 -4.799 -2.218 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.980 -3.739 -3.502 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.646 -2.756 -2.930 1.00 0.00 H new ATOM 270 N SER A 19 -7.280 -5.370 -0.798 1.00 0.00 N ATOM 271 CA SER A 19 -8.048 -5.360 0.458 1.00 0.00 C ATOM 272 C SER A 19 -7.261 -5.940 1.642 1.00 0.00 C ATOM 273 O SER A 19 -7.602 -5.693 2.801 1.00 0.00 O ATOM 274 CB SER A 19 -9.349 -6.164 0.314 1.00 0.00 C ATOM 275 OG SER A 19 -9.952 -6.006 -0.966 1.00 0.00 O ATOM 0 H SER A 19 -7.671 -6.006 -1.493 1.00 0.00 H new ATOM 0 HA SER A 19 -8.264 -4.311 0.661 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.140 -7.220 0.485 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.053 -5.850 1.084 1.00 0.00 H new ATOM 0 HG SER A 19 -10.924 -6.101 -0.884 1.00 0.00 H new ATOM 281 N ASP A 20 -6.198 -6.705 1.367 1.00 0.00 N ATOM 282 CA ASP A 20 -5.275 -7.256 2.368 1.00 0.00 C ATOM 283 C ASP A 20 -4.365 -6.189 3.008 1.00 0.00 C ATOM 284 O ASP A 20 -3.797 -6.436 4.073 1.00 0.00 O ATOM 285 CB ASP A 20 -4.389 -8.315 1.687 1.00 0.00 C ATOM 286 CG ASP A 20 -5.146 -9.576 1.253 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.118 -9.994 1.922 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.719 -10.213 0.263 1.00 0.00 O ATOM 0 H ASP A 20 -5.948 -6.966 0.413 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.881 -7.684 3.167 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.915 -7.869 0.813 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.590 -8.601 2.372 1.00 0.00 H new ATOM 293 N CYS A 21 -4.232 -5.008 2.395 1.00 0.00 N ATOM 294 CA CYS A 21 -3.215 -4.011 2.744 1.00 0.00 C ATOM 295 C CYS A 21 -3.774 -2.721 3.395 1.00 0.00 C ATOM 296 O CYS A 21 -4.891 -2.301 3.072 1.00 0.00 O ATOM 297 CB CYS A 21 -2.434 -3.698 1.463 1.00 0.00 C ATOM 298 SG CYS A 21 -1.677 -5.149 0.678 1.00 0.00 S ATOM 0 H CYS A 21 -4.838 -4.713 1.630 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.571 -4.433 3.516 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.106 -3.222 0.749 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.652 -2.975 1.695 1.00 0.00 H new ATOM 303 N PRO A 22 -3.007 -2.065 4.297 1.00 0.00 N ATOM 304 CA PRO A 22 -3.437 -0.855 5.005 1.00 0.00 C ATOM 305 C PRO A 22 -3.260 0.436 4.181 1.00 0.00 C ATOM 306 O PRO A 22 -2.482 0.488 3.226 1.00 0.00 O ATOM 307 CB PRO A 22 -2.564 -0.820 6.266 1.00 0.00 C ATOM 308 CG PRO A 22 -1.248 -1.434 5.793 1.00 0.00 C ATOM 309 CD PRO A 22 -1.708 -2.504 4.804 1.00 0.00 C ATOM 0 HA PRO A 22 -4.505 -0.893 5.219 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.426 0.197 6.632 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.007 -1.394 7.079 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.605 -0.694 5.317 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.682 -1.864 6.620 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.991 -2.615 3.991 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.789 -3.475 5.292 1.00 0.00 H new ATOM 317 N GLY A 23 -3.935 1.510 4.605 1.00 0.00 N ATOM 318 CA GLY A 23 -3.830 2.875 4.065 1.00 0.00 C ATOM 319 C GLY A 23 -3.815 2.963 2.530 1.00 0.00 C ATOM 320 O GLY A 23 -4.772 2.559 1.864 1.00 0.00 O ATOM 0 H GLY A 23 -4.604 1.450 5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.667 3.464 4.440 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.919 3.334 4.450 1.00 0.00 H new ATOM 324 N ALA A 24 -2.730 3.509 1.975 1.00 0.00 N ATOM 325 CA ALA A 24 -2.513 3.710 0.540 1.00 0.00 C ATOM 326 C ALA A 24 -1.829 2.525 -0.168 1.00 0.00 C ATOM 327 O ALA A 24 -1.573 2.599 -1.375 1.00 0.00 O ATOM 328 CB ALA A 24 -1.675 4.979 0.366 1.00 0.00 C ATOM 0 H ALA A 24 -1.945 3.837 2.538 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.492 3.800 0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.497 5.155 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.210 5.829 0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.721 4.858 0.879 1.00 0.00 H new ATOM 334 N CYS A 25 -1.483 1.454 0.555 1.00 0.00 N ATOM 335 CA CYS A 25 -0.899 0.271 -0.065 1.00 0.00 C ATOM 336 C CYS A 25 -1.860 -0.439 -1.036 1.00 0.00 C ATOM 337 O CYS A 25 -3.088 -0.393 -0.923 1.00 0.00 O ATOM 338 CB CYS A 25 -0.355 -0.732 0.965 1.00 0.00 C ATOM 339 SG CYS A 25 1.294 -0.496 1.668 1.00 0.00 S ATOM 0 H CYS A 25 -1.599 1.387 1.566 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.059 0.649 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.061 -0.760 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.371 -1.717 0.499 1.00 0.00 H new ATOM 344 N ILE A 26 -1.234 -1.173 -1.946 1.00 0.00 N ATOM 345 CA ILE A 26 -1.787 -2.135 -2.900 1.00 0.00 C ATOM 346 C ILE A 26 -1.076 -3.476 -2.707 1.00 0.00 C ATOM 347 O ILE A 26 -0.005 -3.534 -2.096 1.00 0.00 O ATOM 348 CB ILE A 26 -1.593 -1.629 -4.351 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.119 -1.252 -4.641 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.547 -0.450 -4.614 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.237 -1.194 -6.129 1.00 0.00 C ATOM 0 H ILE A 26 -0.221 -1.105 -2.047 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.856 -2.254 -2.725 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.838 -2.439 -5.038 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.090 -0.281 -4.192 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.532 -1.977 -4.152 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.411 -0.093 -5.635 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.577 -0.778 -4.478 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.329 0.358 -3.915 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.287 -0.923 -6.242 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.063 -2.170 -6.583 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.385 -0.448 -6.623 1.00 0.00 H new ATOM 363 N CYS A 27 -1.634 -4.552 -3.252 1.00 0.00 N ATOM 364 CA CYS A 27 -0.941 -5.828 -3.343 1.00 0.00 C ATOM 365 C CYS A 27 -0.060 -5.834 -4.600 1.00 0.00 C ATOM 366 O CYS A 27 -0.554 -5.924 -5.730 1.00 0.00 O ATOM 367 CB CYS A 27 -1.955 -6.971 -3.309 1.00 0.00 C ATOM 368 SG CYS A 27 -1.188 -8.590 -3.083 1.00 0.00 S ATOM 0 H CYS A 27 -2.577 -4.562 -3.641 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.282 -5.974 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.665 -6.796 -2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.524 -6.972 -4.238 1.00 0.00 H new ATOM 373 N ARG A 28 1.247 -5.645 -4.402 1.00 0.00 N ATOM 374 CA ARG A 28 2.271 -5.541 -5.449 1.00 0.00 C ATOM 375 C ARG A 28 2.445 -6.882 -6.182 1.00 0.00 C ATOM 376 O ARG A 28 1.973 -7.933 -5.740 1.00 0.00 O ATOM 377 CB ARG A 28 3.601 -5.091 -4.802 1.00 0.00 C ATOM 378 CG ARG A 28 3.545 -3.748 -4.049 1.00 0.00 C ATOM 379 CD ARG A 28 3.384 -2.531 -4.967 1.00 0.00 C ATOM 380 NE ARG A 28 4.598 -2.287 -5.773 1.00 0.00 N ATOM 381 CZ ARG A 28 4.718 -2.221 -7.087 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.704 -2.357 -7.898 1.00 0.00 N ATOM 383 NH2 ARG A 28 5.885 -2.020 -7.627 1.00 0.00 N ATOM 0 H ARG A 28 1.640 -5.556 -3.465 1.00 0.00 H new ATOM 0 HA ARG A 28 1.959 -4.804 -6.189 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.928 -5.865 -4.108 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.360 -5.020 -5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.714 -3.772 -3.344 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.457 -3.632 -3.464 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.533 -2.686 -5.630 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.164 -1.649 -4.366 1.00 0.00 H new ATOM 0 HE ARG A 28 5.459 -2.151 -5.244 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.770 -2.522 -7.523 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.846 -2.298 -8.906 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.709 -1.913 -7.035 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.976 -1.969 -8.642 1.00 0.00 H new ATOM 397 N GLY A 29 3.186 -6.861 -7.290 1.00 0.00 N ATOM 398 CA GLY A 29 3.382 -8.010 -8.191 1.00 0.00 C ATOM 399 C GLY A 29 4.210 -9.158 -7.593 1.00 0.00 C ATOM 400 O GLY A 29 4.159 -10.287 -8.085 1.00 0.00 O ATOM 0 H GLY A 29 3.682 -6.025 -7.599 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.406 -8.397 -8.482 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.871 -7.662 -9.101 1.00 0.00 H new ATOM 404 N ASN A 30 4.946 -8.878 -6.514 1.00 0.00 N ATOM 405 CA ASN A 30 5.694 -9.854 -5.707 1.00 0.00 C ATOM 406 C ASN A 30 4.835 -10.613 -4.662 1.00 0.00 C ATOM 407 O ASN A 30 5.348 -11.508 -3.983 1.00 0.00 O ATOM 408 CB ASN A 30 6.896 -9.135 -5.058 1.00 0.00 C ATOM 409 CG ASN A 30 6.523 -8.031 -4.077 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.383 -7.872 -3.669 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.472 -7.219 -3.679 1.00 0.00 N ATOM 0 H ASN A 30 5.043 -7.926 -6.162 1.00 0.00 H new ATOM 0 HA ASN A 30 6.042 -10.640 -6.377 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.506 -9.873 -4.538 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.515 -8.708 -5.847 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.256 -6.460 -3.032 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.426 -7.346 -4.016 1.00 0.00 H new ATOM 418 N GLY A 31 3.544 -10.282 -4.514 1.00 0.00 N ATOM 419 CA GLY A 31 2.638 -10.915 -3.545 1.00 0.00 C ATOM 420 C GLY A 31 2.779 -10.393 -2.108 1.00 0.00 C ATOM 421 O GLY A 31 2.549 -11.144 -1.155 1.00 0.00 O ATOM 0 H GLY A 31 3.094 -9.557 -5.072 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.610 -10.763 -3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.818 -11.990 -3.547 1.00 0.00 H new ATOM 425 N TYR A 32 3.168 -9.128 -1.939 1.00 0.00 N ATOM 426 CA TYR A 32 3.223 -8.393 -0.669 1.00 0.00 C ATOM 427 C TYR A 32 2.585 -7.003 -0.802 1.00 0.00 C ATOM 428 O TYR A 32 2.457 -6.457 -1.900 1.00 0.00 O ATOM 429 CB TYR A 32 4.681 -8.207 -0.239 1.00 0.00 C ATOM 430 CG TYR A 32 5.451 -9.421 0.239 1.00 0.00 C ATOM 431 CD1 TYR A 32 6.141 -10.240 -0.675 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.594 -9.640 1.621 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.983 -11.268 -0.205 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.469 -10.634 2.101 1.00 0.00 C ATOM 435 CZ TYR A 32 7.161 -11.457 1.184 1.00 0.00 C ATOM 436 OH TYR A 32 7.995 -12.437 1.630 1.00 0.00 O ATOM 0 H TYR A 32 3.470 -8.555 -2.727 1.00 0.00 H new ATOM 0 HA TYR A 32 2.672 -8.974 0.071 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.224 -7.780 -1.082 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.700 -7.466 0.560 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.025 -10.080 -1.737 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.028 -9.041 2.320 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.492 -11.912 -0.907 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.610 -10.766 3.164 1.00 0.00 H new ATOM 0 HH TYR A 32 8.008 -12.435 2.610 1.00 0.00 H new ATOM 446 N CYS A 33 2.213 -6.403 0.329 1.00 0.00 N ATOM 447 CA CYS A 33 1.736 -5.023 0.370 1.00 0.00 C ATOM 448 C CYS A 33 2.859 -4.007 0.064 1.00 0.00 C ATOM 449 O CYS A 33 4.007 -4.186 0.484 1.00 0.00 O ATOM 450 CB CYS A 33 1.118 -4.769 1.751 1.00 0.00 C ATOM 451 SG CYS A 33 -0.345 -5.785 2.084 1.00 0.00 S ATOM 0 H CYS A 33 2.234 -6.860 1.241 1.00 0.00 H new ATOM 0 HA CYS A 33 0.985 -4.883 -0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.868 -4.963 2.518 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.846 -3.717 1.831 1.00 0.00 H new ATOM 456 N GLY A 34 2.526 -2.909 -0.620 1.00 0.00 N ATOM 457 CA GLY A 34 3.428 -1.773 -0.868 1.00 0.00 C ATOM 458 C GLY A 34 2.667 -0.539 -1.355 1.00 0.00 C ATOM 459 O GLY A 34 1.577 -0.671 -1.907 1.00 0.00 O ATOM 0 H GLY A 34 1.600 -2.779 -1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.967 -1.530 0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.174 -2.057 -1.611 1.00 0.00 H new TER 463 GLY A 34