USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -90:sc= -1.9 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 13 ASN : amide:sc= -0.0981 K(o=-0.098,f=-2.1!) USER MOD Single : A 20 TYR OH : rot 71:sc= 0.329 USER MOD Single : A 27 LYS NZ :NH3+ -167:sc=-0.000893 (180deg=-0.0395) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.701 -8.506 9.204 1.00 1.00 N ATOM 16 CA ASP A 2 0.768 -8.488 8.087 1.00 1.00 C ATOM 17 C ASP A 2 0.857 -7.167 7.327 1.00 1.00 C ATOM 18 O ASP A 2 0.672 -7.131 6.111 1.00 1.00 O ATOM 19 CB ASP A 2 -0.658 -8.713 8.594 1.00 1.00 C ATOM 20 CG ASP A 2 -1.696 -8.605 7.492 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.356 -8.899 6.326 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.847 -8.227 7.795 1.00 1.00 O ATOM 0 HA ASP A 2 1.033 -9.293 7.402 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.724 -9.699 9.054 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.882 -7.983 9.371 1.00 1.00 H new ATOM 27 N CYS A 3 1.143 -6.089 8.061 1.00 1.00 N ATOM 28 CA CYS A 3 1.264 -4.746 7.484 1.00 1.00 C ATOM 29 C CYS A 3 0.175 -4.455 6.455 1.00 1.00 C ATOM 30 O CYS A 3 -0.718 -5.269 6.222 1.00 1.00 O ATOM 31 CB CYS A 3 2.640 -4.543 6.855 1.00 1.00 C ATOM 32 SG CYS A 3 3.112 -5.804 5.628 1.00 1.00 S ATOM 0 H CYS A 3 1.297 -6.121 9.069 1.00 1.00 H new ATOM 0 HA CYS A 3 1.139 -4.043 8.307 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.665 -3.564 6.377 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.388 -4.530 7.648 1.00 1.00 H new ATOM 37 N GLY A 4 0.241 -3.265 5.864 1.00 1.00 N ATOM 38 CA GLY A 4 -0.736 -2.860 4.900 1.00 1.00 C ATOM 39 C GLY A 4 -0.989 -3.897 3.820 1.00 1.00 C ATOM 40 O GLY A 4 -0.293 -4.909 3.744 1.00 1.00 O ATOM 0 H GLY A 4 0.969 -2.574 6.047 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.673 -2.645 5.413 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.409 -1.932 4.432 1.00 1.00 H new ATOM 44 N LYS A 5 -1.986 -3.636 2.981 1.00 1.00 N ATOM 45 CA LYS A 5 -2.333 -4.542 1.894 1.00 1.00 C ATOM 46 C LYS A 5 -2.479 -3.784 0.579 1.00 1.00 C ATOM 47 O LYS A 5 -2.431 -2.557 0.553 1.00 1.00 O ATOM 48 CB LYS A 5 -3.632 -5.286 2.202 1.00 1.00 C ATOM 49 CG LYS A 5 -3.778 -5.693 3.651 1.00 1.00 C ATOM 50 CD LYS A 5 -5.223 -5.607 4.116 1.00 1.00 C ATOM 51 CE LYS A 5 -6.125 -6.525 3.307 1.00 1.00 C ATOM 52 NZ LYS A 5 -7.184 -7.147 4.150 1.00 1.00 N ATOM 0 H LYS A 5 -2.569 -2.801 3.034 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.523 -5.265 1.797 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.475 -4.653 1.926 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.685 -6.178 1.578 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -3.414 -6.712 3.781 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.156 -5.050 4.274 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -5.283 -5.874 5.171 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.574 -4.579 4.027 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -6.590 -5.958 2.500 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -5.524 -7.307 2.843 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -7.778 -7.766 3.561 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -6.741 -7.709 4.905 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -7.773 -6.402 4.573 1.00 1.00 H new ATOM 66 N LEU A 6 -2.657 -4.525 -0.509 1.00 1.00 N ATOM 67 CA LEU A 6 -2.808 -3.928 -1.834 1.00 1.00 C ATOM 68 C LEU A 6 -4.047 -3.041 -1.906 1.00 1.00 C ATOM 69 O LEU A 6 -5.165 -3.506 -1.680 1.00 1.00 O ATOM 70 CB LEU A 6 -2.897 -5.029 -2.893 1.00 1.00 C ATOM 71 CG LEU A 6 -1.570 -5.419 -3.546 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.199 -4.422 -4.632 1.00 1.00 C ATOM 73 CD2 LEU A 6 -0.463 -5.517 -2.505 1.00 1.00 C ATOM 0 H LEU A 6 -2.701 -5.544 -0.501 1.00 1.00 H new ATOM 0 HA LEU A 6 -1.934 -3.305 -2.025 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.332 -5.917 -2.434 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -3.585 -4.704 -3.673 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.690 -6.400 -4.005 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.252 -4.714 -5.086 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -1.978 -4.408 -5.394 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.100 -3.428 -4.195 1.00 1.00 H new ATOM 0 HD21 LEU A 6 0.471 -5.796 -2.992 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.341 -4.553 -2.011 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -0.725 -6.273 -1.765 1.00 1.00 H new ATOM 85 N PHE A 7 -3.848 -1.760 -2.227 1.00 1.00 N ATOM 86 CA PHE A 7 -4.972 -0.814 -2.333 1.00 1.00 C ATOM 87 C PHE A 7 -5.562 -0.470 -0.963 1.00 1.00 C ATOM 88 O PHE A 7 -6.459 0.366 -0.861 1.00 1.00 O ATOM 89 CB PHE A 7 -6.070 -1.393 -3.231 1.00 1.00 C ATOM 90 CG PHE A 7 -5.546 -2.037 -4.482 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.911 -1.279 -5.454 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.687 -3.400 -4.687 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.428 -1.869 -6.606 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.206 -3.996 -5.838 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.576 -3.229 -6.799 1.00 1.00 C ATOM 0 H PHE A 7 -2.932 -1.353 -2.417 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.581 0.104 -2.772 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.640 -2.129 -2.665 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.762 -0.596 -3.505 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.793 -0.215 -5.309 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.179 -4.004 -3.939 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.935 -1.267 -7.355 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.323 -5.059 -5.986 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.200 -3.692 -7.699 1.00 1.00 H new ATOM 105 N SER A 8 -5.063 -1.117 0.086 1.00 1.00 N ATOM 106 CA SER A 8 -5.553 -0.875 1.437 1.00 1.00 C ATOM 107 C SER A 8 -5.129 0.493 1.948 1.00 1.00 C ATOM 108 O SER A 8 -4.306 0.599 2.858 1.00 1.00 O ATOM 109 CB SER A 8 -5.055 -1.967 2.380 1.00 1.00 C ATOM 110 OG SER A 8 -5.957 -3.060 2.418 1.00 1.00 O ATOM 0 H SER A 8 -4.320 -1.813 0.025 1.00 1.00 H new ATOM 0 HA SER A 8 -6.642 -0.896 1.406 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.074 -2.313 2.055 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.933 -1.558 3.383 1.00 1.00 H new ATOM 0 HG SER A 8 -6.617 -2.915 3.128 1.00 1.00 H new ATOM 116 N GLY A 9 -5.715 1.531 1.362 1.00 1.00 N ATOM 117 CA GLY A 9 -5.418 2.905 1.759 1.00 1.00 C ATOM 118 C GLY A 9 -4.010 3.094 2.292 1.00 1.00 C ATOM 119 O GLY A 9 -3.067 2.452 1.831 1.00 1.00 O ATOM 0 H GLY A 9 -6.399 1.449 0.610 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.564 3.561 0.901 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.131 3.216 2.523 1.00 1.00 H new ATOM 123 N CYS A 10 -3.879 3.978 3.270 1.00 1.00 N ATOM 124 CA CYS A 10 -2.594 4.262 3.887 1.00 1.00 C ATOM 125 C CYS A 10 -2.737 4.382 5.404 1.00 1.00 C ATOM 126 O CYS A 10 -3.020 5.460 5.928 1.00 1.00 O ATOM 127 CB CYS A 10 -1.993 5.543 3.305 1.00 1.00 C ATOM 128 SG CYS A 10 -0.978 5.273 1.815 1.00 1.00 S ATOM 0 H CYS A 10 -4.656 4.515 3.656 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.921 3.433 3.671 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.801 6.234 3.062 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.380 6.024 4.067 1.00 1.00 H new ATOM 133 N ASP A 11 -2.550 3.263 6.100 1.00 1.00 N ATOM 134 CA ASP A 11 -2.667 3.230 7.557 1.00 1.00 C ATOM 135 C ASP A 11 -1.517 3.976 8.231 1.00 1.00 C ATOM 136 O ASP A 11 -0.704 4.619 7.569 1.00 1.00 O ATOM 137 CB ASP A 11 -2.710 1.781 8.049 1.00 1.00 C ATOM 138 CG ASP A 11 -4.073 1.394 8.588 1.00 1.00 C ATOM 139 OD1 ASP A 11 -4.751 2.266 9.171 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.464 0.218 8.428 1.00 1.00 O ATOM 0 H ASP A 11 -2.316 2.364 5.678 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.596 3.733 7.827 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.444 1.114 7.229 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -1.961 1.643 8.829 1.00 1.00 H new ATOM 145 N THR A 12 -1.468 3.889 9.559 1.00 1.00 N ATOM 146 CA THR A 12 -0.430 4.553 10.340 1.00 1.00 C ATOM 147 C THR A 12 0.938 3.888 10.144 1.00 1.00 C ATOM 148 O THR A 12 1.587 4.083 9.117 1.00 1.00 O ATOM 149 CB THR A 12 -0.818 4.576 11.823 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.262 3.298 12.248 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.909 5.576 12.142 1.00 1.00 C ATOM 0 H THR A 12 -2.139 3.362 10.118 1.00 1.00 H new ATOM 0 HA THR A 12 -0.345 5.579 9.983 1.00 1.00 H new ATOM 0 HB THR A 12 0.087 4.872 12.353 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.503 3.334 13.197 1.00 1.00 H new ATOM 0 HG21 THR A 12 -2.135 5.540 13.208 1.00 1.00 H new ATOM 0 HG22 THR A 12 -1.573 6.578 11.876 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.805 5.330 11.573 1.00 1.00 H new ATOM 159 N ASN A 13 1.376 3.110 11.137 1.00 1.00 N ATOM 160 CA ASN A 13 2.668 2.430 11.072 1.00 1.00 C ATOM 161 C ASN A 13 2.661 1.334 10.011 1.00 1.00 C ATOM 162 O ASN A 13 3.375 1.421 9.012 1.00 1.00 O ATOM 163 CB ASN A 13 3.020 1.832 12.435 1.00 1.00 C ATOM 164 CG ASN A 13 4.517 1.705 12.640 1.00 1.00 C ATOM 165 OD1 ASN A 13 5.306 2.375 11.974 1.00 1.00 O ATOM 166 ND2 ASN A 13 4.916 0.841 13.567 1.00 1.00 N ATOM 0 H ASN A 13 0.853 2.936 11.995 1.00 1.00 H new ATOM 0 HA ASN A 13 3.422 3.168 10.797 1.00 1.00 H new ATOM 0 HB2 ASN A 13 2.600 2.457 13.223 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.558 0.849 12.528 1.00 1.00 H new ATOM 0 HD21 ASN A 13 5.911 0.713 13.750 1.00 1.00 H new ATOM 0 HD22 ASN A 13 4.227 0.306 14.096 1.00 1.00 H new ATOM 173 N ALA A 14 1.846 0.306 10.231 1.00 1.00 N ATOM 174 CA ALA A 14 1.738 -0.806 9.292 1.00 1.00 C ATOM 175 C ALA A 14 1.030 -0.387 8.003 1.00 1.00 C ATOM 176 O ALA A 14 0.452 -1.226 7.303 1.00 1.00 O ATOM 177 CB ALA A 14 1.007 -1.971 9.942 1.00 1.00 C ATOM 0 H ALA A 14 1.249 0.220 11.054 1.00 1.00 H new ATOM 0 HA ALA A 14 2.748 -1.120 9.028 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.932 -2.795 9.232 1.00 1.00 H new ATOM 0 HB2 ALA A 14 1.558 -2.300 10.823 1.00 1.00 H new ATOM 0 HB3 ALA A 14 0.007 -1.654 10.237 1.00 1.00 H new ATOM 183 N ASP A 15 1.081 0.913 7.695 1.00 1.00 N ATOM 184 CA ASP A 15 0.444 1.465 6.503 1.00 1.00 C ATOM 185 C ASP A 15 0.588 0.531 5.313 1.00 1.00 C ATOM 186 O ASP A 15 -0.374 0.288 4.586 1.00 1.00 O ATOM 187 CB ASP A 15 1.067 2.820 6.165 1.00 1.00 C ATOM 188 CG ASP A 15 0.357 3.516 5.022 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.182 2.884 3.959 1.00 1.00 O ATOM 190 OD2 ASP A 15 -0.020 4.694 5.188 1.00 1.00 O ATOM 0 H ASP A 15 1.564 1.607 8.265 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.618 1.586 6.715 1.00 1.00 H new ATOM 0 HB2 ASP A 15 1.040 3.459 7.048 1.00 1.00 H new ATOM 0 HB3 ASP A 15 2.116 2.679 5.905 1.00 1.00 H new ATOM 195 N CYS A 16 1.789 0.003 5.123 1.00 1.00 N ATOM 196 CA CYS A 16 2.047 -0.913 4.023 1.00 1.00 C ATOM 197 C CYS A 16 3.518 -1.263 3.926 1.00 1.00 C ATOM 198 O CYS A 16 4.375 -0.394 3.766 1.00 1.00 O ATOM 199 CB CYS A 16 1.577 -0.314 2.703 1.00 1.00 C ATOM 200 SG CYS A 16 0.035 -1.040 2.065 1.00 1.00 S ATOM 0 H CYS A 16 2.598 0.193 5.715 1.00 1.00 H new ATOM 0 HA CYS A 16 1.487 -1.827 4.224 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.434 0.759 2.834 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.362 -0.443 1.958 1.00 1.00 H new ATOM 205 N CYS A 17 3.791 -2.551 4.014 1.00 1.00 N ATOM 206 CA CYS A 17 5.161 -3.058 3.925 1.00 1.00 C ATOM 207 C CYS A 17 5.903 -2.423 2.750 1.00 1.00 C ATOM 208 O CYS A 17 5.292 -1.798 1.883 1.00 1.00 O ATOM 209 CB CYS A 17 5.161 -4.579 3.770 1.00 1.00 C ATOM 210 SG CYS A 17 5.095 -5.486 5.347 1.00 1.00 S ATOM 0 H CYS A 17 3.084 -3.274 4.148 1.00 1.00 H new ATOM 0 HA CYS A 17 5.675 -2.792 4.849 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.307 -4.871 3.159 1.00 1.00 H new ATOM 0 HB3 CYS A 17 6.058 -4.878 3.228 1.00 1.00 H new ATOM 215 N GLU A 18 7.222 -2.578 2.734 1.00 1.00 N ATOM 216 CA GLU A 18 8.047 -2.011 1.673 1.00 1.00 C ATOM 217 C GLU A 18 7.832 -2.731 0.339 1.00 1.00 C ATOM 218 O GLU A 18 8.348 -3.826 0.116 1.00 1.00 O ATOM 219 CB GLU A 18 9.530 -2.041 2.075 1.00 1.00 C ATOM 220 CG GLU A 18 10.193 -3.410 1.971 1.00 1.00 C ATOM 221 CD GLU A 18 9.348 -4.525 2.556 1.00 1.00 C ATOM 222 OE1 GLU A 18 8.936 -4.405 3.729 1.00 1.00 O ATOM 223 OE2 GLU A 18 9.098 -5.519 1.841 1.00 1.00 O ATOM 0 H GLU A 18 7.744 -3.092 3.444 1.00 1.00 H new ATOM 0 HA GLU A 18 7.741 -0.974 1.534 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.077 -1.339 1.445 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.621 -1.686 3.101 1.00 1.00 H new ATOM 0 HG2 GLU A 18 10.398 -3.629 0.923 1.00 1.00 H new ATOM 0 HG3 GLU A 18 11.154 -3.382 2.485 1.00 1.00 H new ATOM 230 N GLY A 19 7.065 -2.103 -0.548 1.00 1.00 N ATOM 231 CA GLY A 19 6.797 -2.685 -1.849 1.00 1.00 C ATOM 232 C GLY A 19 5.899 -1.799 -2.687 1.00 1.00 C ATOM 233 O GLY A 19 6.264 -1.387 -3.787 1.00 1.00 O ATOM 0 H GLY A 19 6.623 -1.198 -0.387 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.738 -2.850 -2.374 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.328 -3.661 -1.721 1.00 1.00 H new ATOM 237 N TYR A 20 4.721 -1.509 -2.154 1.00 1.00 N ATOM 238 CA TYR A 20 3.748 -0.670 -2.829 1.00 1.00 C ATOM 239 C TYR A 20 3.878 0.784 -2.385 1.00 1.00 C ATOM 240 O TYR A 20 4.567 1.087 -1.411 1.00 1.00 O ATOM 241 CB TYR A 20 2.330 -1.184 -2.562 1.00 1.00 C ATOM 242 CG TYR A 20 2.213 -2.175 -1.422 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.502 -1.811 -0.114 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.816 -3.482 -1.668 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.399 -2.725 0.918 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.710 -4.401 -0.641 1.00 1.00 C ATOM 247 CZ TYR A 20 2.003 -4.018 0.649 1.00 1.00 C ATOM 248 OH TYR A 20 1.899 -4.930 1.675 1.00 1.00 O ATOM 0 H TYR A 20 4.415 -1.849 -1.242 1.00 1.00 H new ATOM 0 HA TYR A 20 3.944 -0.715 -3.900 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.684 -0.332 -2.350 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.952 -1.652 -3.471 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.812 -0.799 0.101 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.586 -3.786 -2.679 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.628 -2.428 1.931 1.00 1.00 H new ATOM 0 HE2 TYR A 20 1.399 -5.414 -0.849 1.00 1.00 H new ATOM 0 HH TYR A 20 1.129 -4.704 2.237 1.00 1.00 H new ATOM 258 N VAL A 21 3.215 1.680 -3.110 1.00 1.00 N ATOM 259 CA VAL A 21 3.263 3.104 -2.793 1.00 1.00 C ATOM 260 C VAL A 21 2.151 3.495 -1.825 1.00 1.00 C ATOM 261 O VAL A 21 1.254 2.701 -1.544 1.00 1.00 O ATOM 262 CB VAL A 21 3.146 3.967 -4.063 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.423 3.886 -4.884 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.943 3.540 -4.889 1.00 1.00 C ATOM 0 H VAL A 21 2.639 1.446 -3.919 1.00 1.00 H new ATOM 0 HA VAL A 21 4.229 3.287 -2.323 1.00 1.00 H new ATOM 0 HB VAL A 21 3.001 5.005 -3.763 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.321 4.502 -5.777 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.262 4.246 -4.288 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.603 2.851 -5.176 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.876 4.161 -5.782 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.054 2.496 -5.180 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.035 3.657 -4.297 1.00 1.00 H new ATOM 274 N CYS A 22 2.215 4.724 -1.319 1.00 1.00 N ATOM 275 CA CYS A 22 1.209 5.216 -0.384 1.00 1.00 C ATOM 276 C CYS A 22 0.310 6.250 -1.049 1.00 1.00 C ATOM 277 O CYS A 22 -0.196 7.166 -0.401 1.00 1.00 O ATOM 278 CB CYS A 22 1.878 5.810 0.860 1.00 1.00 C ATOM 279 SG CYS A 22 0.725 6.318 2.185 1.00 1.00 S ATOM 0 H CYS A 22 2.951 5.395 -1.540 1.00 1.00 H new ATOM 0 HA CYS A 22 0.590 4.373 -0.077 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.574 5.076 1.266 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.467 6.676 0.559 1.00 1.00 H new ATOM 284 N ARG A 23 0.104 6.083 -2.347 1.00 1.00 N ATOM 285 CA ARG A 23 -0.749 6.983 -3.112 1.00 1.00 C ATOM 286 C ARG A 23 -2.210 6.777 -2.711 1.00 1.00 C ATOM 287 O ARG A 23 -2.487 6.323 -1.601 1.00 1.00 O ATOM 288 CB ARG A 23 -0.549 6.743 -4.608 1.00 1.00 C ATOM 289 CG ARG A 23 0.808 7.203 -5.107 1.00 1.00 C ATOM 290 CD ARG A 23 0.913 7.085 -6.616 1.00 1.00 C ATOM 291 NE ARG A 23 2.116 7.732 -7.135 1.00 1.00 N ATOM 292 CZ ARG A 23 2.282 9.051 -7.194 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.325 9.867 -6.768 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.407 9.557 -7.680 1.00 1.00 N ATOM 0 H ARG A 23 0.518 5.329 -2.895 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.477 8.016 -2.894 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.666 5.680 -4.818 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.329 7.265 -5.161 1.00 1.00 H new ATOM 0 HG2 ARG A 23 0.975 8.238 -4.809 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.591 6.606 -4.639 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.918 6.032 -6.897 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.033 7.534 -7.077 1.00 1.00 H new ATOM 0 HE ARG A 23 2.873 7.137 -7.472 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.457 9.484 -6.393 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.458 10.877 -6.816 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.146 8.935 -8.009 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.534 10.568 -7.725 1.00 1.00 H new ATOM 308 N LEU A 24 -3.146 7.092 -3.609 1.00 1.00 N ATOM 309 CA LEU A 24 -4.567 6.911 -3.318 1.00 1.00 C ATOM 310 C LEU A 24 -4.816 5.526 -2.722 1.00 1.00 C ATOM 311 O LEU A 24 -5.742 5.331 -1.935 1.00 1.00 O ATOM 312 CB LEU A 24 -5.399 7.091 -4.589 1.00 1.00 C ATOM 313 CG LEU A 24 -5.294 8.472 -5.241 1.00 1.00 C ATOM 314 CD1 LEU A 24 -4.221 8.473 -6.318 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.636 8.890 -5.823 1.00 1.00 C ATOM 0 H LEU A 24 -2.947 7.470 -4.535 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.868 7.666 -2.591 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.092 6.339 -5.316 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.445 6.897 -4.351 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.012 9.194 -4.475 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.161 9.463 -6.770 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.259 8.218 -5.873 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.473 7.739 -7.083 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.543 9.874 -6.282 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.947 8.166 -6.576 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -7.381 8.930 -5.028 1.00 1.00 H new ATOM 327 N TRP A 25 -3.967 4.574 -3.099 1.00 1.00 N ATOM 328 CA TRP A 25 -4.065 3.207 -2.605 1.00 1.00 C ATOM 329 C TRP A 25 -2.694 2.632 -2.336 1.00 1.00 C ATOM 330 O TRP A 25 -1.669 3.220 -2.683 1.00 1.00 O ATOM 331 CB TRP A 25 -4.745 2.281 -3.620 1.00 1.00 C ATOM 332 CG TRP A 25 -4.699 2.775 -5.034 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.580 2.904 -5.804 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.799 3.193 -5.849 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.912 3.363 -7.053 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.270 3.555 -7.105 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.178 3.295 -5.643 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.074 4.010 -8.147 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.973 3.748 -6.679 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.420 4.100 -7.917 1.00 1.00 C ATOM 0 H TRP A 25 -3.198 4.728 -3.751 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.655 3.258 -1.690 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.271 1.301 -3.575 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.787 2.145 -3.329 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.576 2.677 -5.477 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.258 3.533 -7.817 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.614 3.025 -4.692 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.650 4.282 -9.102 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -9.040 3.832 -6.531 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.069 4.450 -8.706 1.00 1.00 H new ATOM 351 N CYS A 26 -2.698 1.443 -1.767 1.00 1.00 N ATOM 352 CA CYS A 26 -1.478 0.722 -1.502 1.00 1.00 C ATOM 353 C CYS A 26 -1.141 -0.117 -2.726 1.00 1.00 C ATOM 354 O CYS A 26 -1.026 -1.341 -2.649 1.00 1.00 O ATOM 355 CB CYS A 26 -1.642 -0.163 -0.276 1.00 1.00 C ATOM 356 SG CYS A 26 -0.939 0.537 1.247 1.00 1.00 S ATOM 0 H CYS A 26 -3.546 0.955 -1.478 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.668 1.422 -1.301 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.704 -0.354 -0.119 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.171 -1.126 -0.471 1.00 1.00 H new ATOM 361 N LYS A 27 -1.046 0.563 -3.863 1.00 1.00 N ATOM 362 CA LYS A 27 -0.755 -0.066 -5.145 1.00 1.00 C ATOM 363 C LYS A 27 0.705 -0.507 -5.236 1.00 1.00 C ATOM 364 O LYS A 27 1.603 0.178 -4.741 1.00 1.00 O ATOM 365 CB LYS A 27 -1.104 0.901 -6.283 1.00 1.00 C ATOM 366 CG LYS A 27 -0.576 0.487 -7.646 1.00 1.00 C ATOM 367 CD LYS A 27 0.399 1.515 -8.198 1.00 1.00 C ATOM 368 CE LYS A 27 -0.264 2.415 -9.229 1.00 1.00 C ATOM 369 NZ LYS A 27 -0.504 1.703 -10.515 1.00 1.00 N ATOM 0 H LYS A 27 -1.170 1.574 -3.921 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.368 -0.963 -5.236 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.188 0.997 -6.341 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.709 1.887 -6.039 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.081 -0.481 -7.568 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.409 0.364 -8.339 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.790 2.122 -7.382 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.249 1.005 -8.652 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -1.212 2.782 -8.835 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.365 3.287 -9.409 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.748 2.393 -11.254 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.356 1.189 -10.793 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.288 1.029 -10.398 1.00 1.00 H new ATOM 383 N LEU A 28 0.936 -1.637 -5.898 1.00 1.00 N ATOM 384 CA LEU A 28 2.283 -2.156 -6.083 1.00 1.00 C ATOM 385 C LEU A 28 3.126 -1.192 -6.904 1.00 1.00 C ATOM 386 O LEU A 28 2.606 -0.359 -7.642 1.00 1.00 O ATOM 387 CB LEU A 28 2.233 -3.525 -6.765 1.00 1.00 C ATOM 388 CG LEU A 28 2.821 -4.672 -5.943 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.736 -5.350 -5.122 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.516 -5.677 -6.848 1.00 1.00 C ATOM 0 H LEU A 28 0.203 -2.211 -6.316 1.00 1.00 H new ATOM 0 HA LEU A 28 2.745 -2.265 -5.102 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.195 -3.760 -7.001 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.769 -3.463 -7.712 1.00 1.00 H new ATOM 0 HG LEU A 28 3.562 -4.260 -5.258 1.00 1.00 H new ATOM 0 HD11 LEU A 28 2.173 -6.164 -4.543 1.00 1.00 H new ATOM 0 HD12 LEU A 28 1.285 -4.624 -4.445 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.971 -5.748 -5.788 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.928 -6.486 -6.245 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.797 -6.084 -7.559 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.322 -5.182 -7.390 1.00 1.00 H new ATOM 402 N ASP A 29 4.432 -1.317 -6.758 1.00 1.00 N ATOM 403 CA ASP A 29 5.374 -0.465 -7.475 1.00 1.00 C ATOM 404 C ASP A 29 5.328 -0.738 -8.975 1.00 1.00 C ATOM 405 O ASP A 29 6.254 -1.320 -9.540 1.00 1.00 O ATOM 406 CB ASP A 29 6.794 -0.682 -6.948 1.00 1.00 C ATOM 407 CG ASP A 29 7.619 0.590 -6.966 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.024 1.684 -6.868 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.859 0.493 -7.076 1.00 1.00 O ATOM 0 H ASP A 29 4.871 -2.004 -6.146 1.00 1.00 H new ATOM 0 HA ASP A 29 5.085 0.572 -7.306 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.746 -1.066 -5.929 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.290 -1.442 -7.552 1.00 1.00 H new