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 -110:sc= -0.442 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0894 USER MOD Single : A 13 ASN : amide:sc= -0.216 K(o=-0.22,f=-2.4!) USER MOD Single : A 20 TYR OH : rot -10:sc= 1.11 USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= -0.412 (180deg=-0.526) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 2.008 -7.545 8.977 1.00 1.00 N ATOM 16 CA ASP A 2 0.766 -7.327 8.251 1.00 1.00 C ATOM 17 C ASP A 2 0.907 -6.166 7.271 1.00 1.00 C ATOM 18 O ASP A 2 0.819 -6.356 6.058 1.00 1.00 O ATOM 19 CB ASP A 2 -0.373 -7.052 9.236 1.00 1.00 C ATOM 20 CG ASP A 2 -1.680 -6.716 8.542 1.00 1.00 C ATOM 21 OD1 ASP A 2 -2.240 -7.606 7.868 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.143 -5.564 8.673 1.00 1.00 O ATOM 0 HA ASP A 2 0.536 -8.227 7.681 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.518 -7.926 9.871 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.091 -6.227 9.890 1.00 1.00 H new ATOM 27 N CYS A 3 1.129 -4.966 7.813 1.00 1.00 N ATOM 28 CA CYS A 3 1.289 -3.746 7.013 1.00 1.00 C ATOM 29 C CYS A 3 0.258 -3.643 5.889 1.00 1.00 C ATOM 30 O CYS A 3 -0.526 -4.562 5.657 1.00 1.00 O ATOM 31 CB CYS A 3 2.702 -3.634 6.451 1.00 1.00 C ATOM 32 SG CYS A 3 3.388 -5.176 5.768 1.00 1.00 S ATOM 0 H CYS A 3 1.203 -4.811 8.818 1.00 1.00 H new ATOM 0 HA CYS A 3 1.115 -2.910 7.690 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.706 -2.875 5.668 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.363 -3.280 7.242 1.00 1.00 H new ATOM 37 N GLY A 4 0.240 -2.492 5.214 1.00 1.00 N ATOM 38 CA GLY A 4 -0.703 -2.261 4.159 1.00 1.00 C ATOM 39 C GLY A 4 -0.854 -3.429 3.202 1.00 1.00 C ATOM 40 O GLY A 4 -0.081 -4.386 3.242 1.00 1.00 O ATOM 0 H GLY A 4 0.876 -1.714 5.392 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.675 -2.035 4.597 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.395 -1.380 3.596 1.00 1.00 H new ATOM 44 N LYS A 5 -1.850 -3.333 2.331 1.00 1.00 N ATOM 45 CA LYS A 5 -2.115 -4.367 1.340 1.00 1.00 C ATOM 46 C LYS A 5 -2.497 -3.741 0.005 1.00 1.00 C ATOM 47 O LYS A 5 -2.683 -2.534 -0.089 1.00 1.00 O ATOM 48 CB LYS A 5 -3.231 -5.300 1.808 1.00 1.00 C ATOM 49 CG LYS A 5 -3.167 -5.644 3.274 1.00 1.00 C ATOM 50 CD LYS A 5 -4.518 -6.097 3.803 1.00 1.00 C ATOM 51 CE LYS A 5 -4.993 -7.363 3.108 1.00 1.00 C ATOM 52 NZ LYS A 5 -6.472 -7.381 2.937 1.00 1.00 N ATOM 0 H LYS A 5 -2.493 -2.542 2.291 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.202 -4.950 1.214 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.193 -4.834 1.596 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.188 -6.221 1.227 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.431 -6.433 3.431 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.828 -4.775 3.838 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.449 -6.274 4.876 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.251 -5.304 3.657 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -4.514 -7.443 2.132 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -4.684 -8.233 3.687 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -6.756 -8.260 2.459 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -6.930 -7.330 3.869 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -6.765 -6.565 2.363 1.00 1.00 H new ATOM 66 N LEU A 6 -2.614 -4.569 -1.024 1.00 1.00 N ATOM 67 CA LEU A 6 -2.972 -4.089 -2.359 1.00 1.00 C ATOM 68 C LEU A 6 -4.152 -3.115 -2.311 1.00 1.00 C ATOM 69 O LEU A 6 -5.305 -3.533 -2.208 1.00 1.00 O ATOM 70 CB LEU A 6 -3.309 -5.273 -3.271 1.00 1.00 C ATOM 71 CG LEU A 6 -2.550 -5.305 -4.598 1.00 1.00 C ATOM 72 CD1 LEU A 6 -3.031 -6.462 -5.460 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.713 -3.984 -5.337 1.00 1.00 C ATOM 0 H LEU A 6 -2.467 -5.577 -0.964 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.112 -3.553 -2.761 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.105 -6.197 -2.731 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.378 -5.257 -3.482 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.491 -5.452 -4.386 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.480 -6.469 -6.400 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.863 -7.402 -4.934 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.095 -6.346 -5.664 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.166 -4.024 -6.279 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.770 -3.807 -5.538 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.320 -3.173 -4.724 1.00 1.00 H new ATOM 85 N PHE A 7 -3.857 -1.814 -2.392 1.00 1.00 N ATOM 86 CA PHE A 7 -4.906 -0.783 -2.365 1.00 1.00 C ATOM 87 C PHE A 7 -5.495 -0.600 -0.966 1.00 1.00 C ATOM 88 O PHE A 7 -6.414 0.197 -0.776 1.00 1.00 O ATOM 89 CB PHE A 7 -6.025 -1.134 -3.351 1.00 1.00 C ATOM 90 CG PHE A 7 -5.525 -1.619 -4.682 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.492 -0.961 -5.330 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.088 -2.732 -5.284 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.030 -1.405 -6.555 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.630 -3.181 -6.509 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.600 -2.516 -7.145 1.00 1.00 C ATOM 0 H PHE A 7 -2.908 -1.449 -2.476 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.439 0.157 -2.659 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.659 -1.902 -2.909 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.650 -0.255 -3.506 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.043 -0.092 -4.873 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.894 -3.255 -4.791 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.224 -0.884 -7.050 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.077 -4.050 -6.968 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.241 -2.864 -8.102 1.00 1.00 H new ATOM 105 N SER A 8 -4.971 -1.334 0.009 1.00 1.00 N ATOM 106 CA SER A 8 -5.460 -1.238 1.379 1.00 1.00 C ATOM 107 C SER A 8 -5.069 0.088 2.017 1.00 1.00 C ATOM 108 O SER A 8 -4.239 0.133 2.926 1.00 1.00 O ATOM 109 CB SER A 8 -4.931 -2.406 2.207 1.00 1.00 C ATOM 110 OG SER A 8 -5.943 -3.373 2.432 1.00 1.00 O ATOM 0 H SER A 8 -4.210 -2.000 -0.123 1.00 1.00 H new ATOM 0 HA SER A 8 -6.549 -1.284 1.354 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.090 -2.869 1.692 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.557 -2.038 3.162 1.00 1.00 H new ATOM 0 HG SER A 8 -6.202 -3.362 3.377 1.00 1.00 H new ATOM 116 N GLY A 9 -5.691 1.159 1.537 1.00 1.00 N ATOM 117 CA GLY A 9 -5.432 2.499 2.057 1.00 1.00 C ATOM 118 C GLY A 9 -4.013 2.698 2.560 1.00 1.00 C ATOM 119 O GLY A 9 -3.067 2.110 2.035 1.00 1.00 O ATOM 0 H GLY A 9 -6.381 1.126 0.786 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.635 3.228 1.273 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.128 2.704 2.871 1.00 1.00 H new ATOM 123 N CYS A 10 -3.874 3.530 3.586 1.00 1.00 N ATOM 124 CA CYS A 10 -2.576 3.817 4.178 1.00 1.00 C ATOM 125 C CYS A 10 -2.698 4.006 5.689 1.00 1.00 C ATOM 126 O CYS A 10 -2.810 5.131 6.176 1.00 1.00 O ATOM 127 CB CYS A 10 -1.962 5.066 3.544 1.00 1.00 C ATOM 128 SG CYS A 10 -1.012 4.740 2.024 1.00 1.00 S ATOM 0 H CYS A 10 -4.652 4.020 4.027 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.923 2.966 3.986 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.759 5.774 3.316 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.308 5.546 4.272 1.00 1.00 H new ATOM 133 N ASP A 11 -2.679 2.898 6.424 1.00 1.00 N ATOM 134 CA ASP A 11 -2.790 2.940 7.879 1.00 1.00 C ATOM 135 C ASP A 11 -1.532 3.528 8.513 1.00 1.00 C ATOM 136 O ASP A 11 -0.544 3.790 7.827 1.00 1.00 O ATOM 137 CB ASP A 11 -3.043 1.536 8.432 1.00 1.00 C ATOM 138 CG ASP A 11 -4.441 1.036 8.122 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.381 1.858 8.133 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.594 -0.177 7.868 1.00 1.00 O ATOM 0 H ASP A 11 -2.588 1.959 6.036 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.633 3.584 8.131 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.312 0.846 8.012 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.893 1.541 9.512 1.00 1.00 H new ATOM 145 N THR A 12 -1.579 3.733 9.827 1.00 1.00 N ATOM 146 CA THR A 12 -0.447 4.290 10.557 1.00 1.00 C ATOM 147 C THR A 12 0.712 3.299 10.608 1.00 1.00 C ATOM 148 O THR A 12 1.600 3.323 9.755 1.00 1.00 O ATOM 149 CB THR A 12 -0.872 4.690 11.973 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.946 3.882 12.421 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.309 6.135 12.081 1.00 1.00 C ATOM 0 H THR A 12 -2.391 3.521 10.407 1.00 1.00 H new ATOM 0 HA THR A 12 -0.107 5.181 10.029 1.00 1.00 H new ATOM 0 HB THR A 12 0.014 4.548 12.592 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.202 4.152 13.328 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.597 6.352 13.110 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.486 6.787 11.789 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.160 6.308 11.422 1.00 1.00 H new ATOM 159 N ASN A 13 0.696 2.428 11.608 1.00 1.00 N ATOM 160 CA ASN A 13 1.744 1.423 11.769 1.00 1.00 C ATOM 161 C ASN A 13 1.892 0.598 10.496 1.00 1.00 C ATOM 162 O ASN A 13 2.978 0.506 9.923 1.00 1.00 O ATOM 163 CB ASN A 13 1.427 0.507 12.953 1.00 1.00 C ATOM 164 CG ASN A 13 2.677 0.018 13.656 1.00 1.00 C ATOM 165 OD1 ASN A 13 3.765 0.561 13.464 1.00 1.00 O ATOM 166 ND2 ASN A 13 2.528 -1.015 14.478 1.00 1.00 N ATOM 0 H ASN A 13 -0.031 2.395 12.322 1.00 1.00 H new ATOM 0 HA ASN A 13 2.685 1.937 11.964 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.799 1.042 13.665 1.00 1.00 H new ATOM 0 HB3 ASN A 13 0.852 -0.350 12.602 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.334 -1.388 14.979 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.608 -1.435 14.608 1.00 1.00 H new ATOM 173 N ALA A 14 0.784 0.014 10.051 1.00 1.00 N ATOM 174 CA ALA A 14 0.762 -0.792 8.836 1.00 1.00 C ATOM 175 C ALA A 14 0.911 0.076 7.585 1.00 1.00 C ATOM 176 O ALA A 14 0.396 -0.274 6.523 1.00 1.00 O ATOM 177 CB ALA A 14 -0.529 -1.595 8.770 1.00 1.00 C ATOM 0 H ALA A 14 -0.119 0.086 10.520 1.00 1.00 H new ATOM 0 HA ALA A 14 1.611 -1.475 8.868 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.538 -2.195 7.860 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.594 -2.251 9.638 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.381 -0.915 8.765 1.00 1.00 H new ATOM 183 N ASP A 15 1.600 1.211 7.742 1.00 1.00 N ATOM 184 CA ASP A 15 1.831 2.188 6.675 1.00 1.00 C ATOM 185 C ASP A 15 2.398 1.556 5.409 1.00 1.00 C ATOM 186 O ASP A 15 3.442 1.963 4.900 1.00 1.00 O ATOM 187 CB ASP A 15 2.768 3.293 7.176 1.00 1.00 C ATOM 188 CG ASP A 15 2.049 4.612 7.379 1.00 1.00 C ATOM 189 OD1 ASP A 15 1.217 4.973 6.520 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.317 5.284 8.397 1.00 1.00 O ATOM 0 H ASP A 15 2.020 1.481 8.631 1.00 1.00 H new ATOM 0 HA ASP A 15 0.862 2.611 6.411 1.00 1.00 H new ATOM 0 HB2 ASP A 15 3.223 2.982 8.116 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.579 3.430 6.460 1.00 1.00 H new ATOM 195 N CYS A 16 1.677 0.584 4.898 1.00 1.00 N ATOM 196 CA CYS A 16 2.054 -0.104 3.672 1.00 1.00 C ATOM 197 C CYS A 16 3.410 -0.783 3.776 1.00 1.00 C ATOM 198 O CYS A 16 4.422 -0.154 4.083 1.00 1.00 O ATOM 199 CB CYS A 16 2.059 0.879 2.508 1.00 1.00 C ATOM 200 SG CYS A 16 1.269 0.258 0.991 1.00 1.00 S ATOM 0 H CYS A 16 0.811 0.244 5.317 1.00 1.00 H new ATOM 0 HA CYS A 16 1.313 -0.885 3.501 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.552 1.793 2.819 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.091 1.148 2.281 1.00 1.00 H new ATOM 205 N CYS A 17 3.409 -2.076 3.492 1.00 1.00 N ATOM 206 CA CYS A 17 4.631 -2.880 3.520 1.00 1.00 C ATOM 207 C CYS A 17 5.708 -2.258 2.635 1.00 1.00 C ATOM 208 O CYS A 17 5.419 -1.411 1.790 1.00 1.00 O ATOM 209 CB CYS A 17 4.352 -4.307 3.042 1.00 1.00 C ATOM 210 SG CYS A 17 2.894 -5.084 3.805 1.00 1.00 S ATOM 0 H CYS A 17 2.571 -2.599 3.237 1.00 1.00 H new ATOM 0 HA CYS A 17 4.984 -2.908 4.551 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.218 -4.295 1.960 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.227 -4.924 3.248 1.00 1.00 H new ATOM 215 N GLU A 18 6.950 -2.686 2.834 1.00 1.00 N ATOM 216 CA GLU A 18 8.073 -2.176 2.057 1.00 1.00 C ATOM 217 C GLU A 18 8.033 -2.666 0.605 1.00 1.00 C ATOM 218 O GLU A 18 8.991 -3.271 0.122 1.00 1.00 O ATOM 219 CB GLU A 18 9.393 -2.591 2.712 1.00 1.00 C ATOM 220 CG GLU A 18 9.658 -4.087 2.657 1.00 1.00 C ATOM 221 CD GLU A 18 9.513 -4.756 4.011 1.00 1.00 C ATOM 222 OE1 GLU A 18 10.012 -4.193 5.008 1.00 1.00 O ATOM 223 OE2 GLU A 18 8.900 -5.842 4.073 1.00 1.00 O ATOM 0 H GLU A 18 7.205 -3.387 3.529 1.00 1.00 H new ATOM 0 HA GLU A 18 7.997 -1.089 2.041 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.213 -2.067 2.220 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.389 -2.270 3.754 1.00 1.00 H new ATOM 0 HG2 GLU A 18 8.967 -4.549 1.952 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.665 -4.260 2.276 1.00 1.00 H new ATOM 230 N GLY A 19 6.931 -2.396 -0.092 1.00 1.00 N ATOM 231 CA GLY A 19 6.811 -2.813 -1.476 1.00 1.00 C ATOM 232 C GLY A 19 5.955 -1.855 -2.275 1.00 1.00 C ATOM 233 O GLY A 19 6.448 -1.151 -3.156 1.00 1.00 O ATOM 0 H GLY A 19 6.122 -1.897 0.278 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.802 -2.876 -1.925 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.377 -3.812 -1.519 1.00 1.00 H new ATOM 237 N TYR A 20 4.669 -1.823 -1.954 1.00 1.00 N ATOM 238 CA TYR A 20 3.732 -0.944 -2.627 1.00 1.00 C ATOM 239 C TYR A 20 3.847 0.480 -2.089 1.00 1.00 C ATOM 240 O TYR A 20 4.333 0.697 -0.979 1.00 1.00 O ATOM 241 CB TYR A 20 2.290 -1.448 -2.479 1.00 1.00 C ATOM 242 CG TYR A 20 2.085 -2.619 -1.537 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.388 -2.529 -0.185 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.571 -3.818 -2.014 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.187 -3.601 0.662 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.365 -4.893 -1.173 1.00 1.00 C ATOM 247 CZ TYR A 20 1.674 -4.780 0.165 1.00 1.00 C ATOM 248 OH TYR A 20 1.470 -5.848 1.007 1.00 1.00 O ATOM 0 H TYR A 20 4.252 -2.402 -1.225 1.00 1.00 H new ATOM 0 HA TYR A 20 3.985 -0.942 -3.687 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.671 -0.619 -2.136 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.923 -1.733 -3.465 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.787 -1.607 0.210 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.328 -3.911 -3.062 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.431 -3.516 1.711 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.964 -5.817 -1.562 1.00 1.00 H new ATOM 0 HH TYR A 20 1.887 -5.665 1.875 1.00 1.00 H new ATOM 258 N VAL A 21 3.397 1.447 -2.883 1.00 1.00 N ATOM 259 CA VAL A 21 3.451 2.850 -2.487 1.00 1.00 C ATOM 260 C VAL A 21 2.323 3.187 -1.518 1.00 1.00 C ATOM 261 O VAL A 21 1.521 2.323 -1.163 1.00 1.00 O ATOM 262 CB VAL A 21 3.359 3.784 -3.708 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.590 3.634 -4.589 1.00 1.00 C ATOM 264 CG2 VAL A 21 2.091 3.505 -4.499 1.00 1.00 C ATOM 0 H VAL A 21 2.991 1.285 -3.804 1.00 1.00 H new ATOM 0 HA VAL A 21 4.411 3.004 -1.995 1.00 1.00 H new ATOM 0 HB VAL A 21 3.319 4.814 -3.353 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.507 4.302 -5.447 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.481 3.889 -4.015 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.665 2.604 -4.937 1.00 1.00 H new ATOM 0 HG21 VAL A 21 2.043 4.174 -5.358 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.098 2.471 -4.845 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.222 3.669 -3.862 1.00 1.00 H new ATOM 274 N CYS A 22 2.264 4.446 -1.093 1.00 1.00 N ATOM 275 CA CYS A 22 1.228 4.882 -0.165 1.00 1.00 C ATOM 276 C CYS A 22 0.388 6.004 -0.762 1.00 1.00 C ATOM 277 O CYS A 22 -0.086 6.888 -0.048 1.00 1.00 O ATOM 278 CB CYS A 22 1.845 5.336 1.160 1.00 1.00 C ATOM 279 SG CYS A 22 0.924 4.793 2.638 1.00 1.00 S ATOM 0 H CYS A 22 2.917 5.177 -1.375 1.00 1.00 H new ATOM 0 HA CYS A 22 0.575 4.030 0.024 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.865 4.957 1.222 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.908 6.424 1.165 1.00 1.00 H new ATOM 284 N ARG A 23 0.194 5.949 -2.071 1.00 1.00 N ATOM 285 CA ARG A 23 -0.608 6.948 -2.768 1.00 1.00 C ATOM 286 C ARG A 23 -2.081 6.776 -2.393 1.00 1.00 C ATOM 287 O ARG A 23 -2.386 6.337 -1.284 1.00 1.00 O ATOM 288 CB ARG A 23 -0.399 6.822 -4.276 1.00 1.00 C ATOM 289 CG ARG A 23 1.000 7.211 -4.714 1.00 1.00 C ATOM 290 CD ARG A 23 1.132 7.194 -6.225 1.00 1.00 C ATOM 291 NE ARG A 23 2.382 7.802 -6.674 1.00 1.00 N ATOM 292 CZ ARG A 23 2.601 8.212 -7.921 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.658 8.081 -8.845 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.767 8.754 -8.245 1.00 1.00 N ATOM 0 H ARG A 23 0.581 5.223 -2.674 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.294 7.948 -2.468 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.597 5.794 -4.580 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.124 7.452 -4.792 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.237 8.206 -4.338 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.724 6.524 -4.276 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.081 6.165 -6.581 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.291 7.727 -6.668 1.00 1.00 H new ATOM 0 HE ARG A 23 3.131 7.919 -5.992 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.760 7.664 -8.601 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.831 8.397 -9.799 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.496 8.857 -7.539 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.935 9.068 -9.201 1.00 1.00 H new ATOM 308 N LEU A 24 -2.999 7.101 -3.307 1.00 1.00 N ATOM 309 CA LEU A 24 -4.426 6.948 -3.030 1.00 1.00 C ATOM 310 C LEU A 24 -4.703 5.563 -2.446 1.00 1.00 C ATOM 311 O LEU A 24 -5.629 5.378 -1.657 1.00 1.00 O ATOM 312 CB LEU A 24 -5.244 7.154 -4.306 1.00 1.00 C ATOM 313 CG LEU A 24 -4.987 8.474 -5.035 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.059 8.276 -6.542 1.00 1.00 C ATOM 315 CD2 LEU A 24 -5.984 9.532 -4.587 1.00 1.00 C ATOM 0 H LEU A 24 -2.782 7.467 -4.234 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.721 7.704 -2.302 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.034 6.332 -4.990 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.303 7.096 -4.054 1.00 1.00 H new ATOM 0 HG LEU A 24 -3.984 8.817 -4.782 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.874 9.226 -7.043 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.306 7.550 -6.850 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.049 7.910 -6.814 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.787 10.465 -5.115 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.996 9.196 -4.810 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.884 9.695 -3.514 1.00 1.00 H new ATOM 327 N TRP A 25 -3.869 4.601 -2.833 1.00 1.00 N ATOM 328 CA TRP A 25 -3.982 3.230 -2.349 1.00 1.00 C ATOM 329 C TRP A 25 -2.610 2.631 -2.137 1.00 1.00 C ATOM 330 O TRP A 25 -1.598 3.188 -2.564 1.00 1.00 O ATOM 331 CB TRP A 25 -4.723 2.328 -3.346 1.00 1.00 C ATOM 332 CG TRP A 25 -4.809 2.870 -4.740 1.00 1.00 C ATOM 333 CD1 TRP A 25 -4.016 2.513 -5.792 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.727 3.847 -5.243 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.378 3.206 -6.917 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.427 4.034 -6.608 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.771 4.583 -4.675 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.136 4.926 -7.410 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.473 5.467 -5.474 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.153 5.632 -6.827 1.00 1.00 C ATOM 0 H TRP A 25 -3.101 4.750 -3.487 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.540 3.278 -1.414 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.224 1.359 -3.378 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.733 2.154 -2.976 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.217 1.788 -5.744 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.939 3.120 -7.834 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.025 4.464 -3.632 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.892 5.056 -8.454 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.282 6.040 -5.047 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.721 6.331 -7.423 1.00 1.00 H new ATOM 351 N CYS A 26 -2.594 1.460 -1.531 1.00 1.00 N ATOM 352 CA CYS A 26 -1.360 0.740 -1.324 1.00 1.00 C ATOM 353 C CYS A 26 -1.043 -0.010 -2.609 1.00 1.00 C ATOM 354 O CYS A 26 -1.073 -1.242 -2.660 1.00 1.00 O ATOM 355 CB CYS A 26 -1.491 -0.218 -0.150 1.00 1.00 C ATOM 356 SG CYS A 26 -0.717 0.376 1.387 1.00 1.00 S ATOM 0 H CYS A 26 -3.425 0.989 -1.174 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.550 1.430 -1.085 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.549 -0.403 0.037 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.043 -1.174 -0.423 1.00 1.00 H new ATOM 361 N LYS A 27 -0.805 0.773 -3.654 1.00 1.00 N ATOM 362 CA LYS A 27 -0.525 0.261 -4.991 1.00 1.00 C ATOM 363 C LYS A 27 0.849 -0.386 -5.092 1.00 1.00 C ATOM 364 O LYS A 27 1.841 0.155 -4.604 1.00 1.00 O ATOM 365 CB LYS A 27 -0.628 1.396 -6.010 1.00 1.00 C ATOM 366 CG LYS A 27 -1.101 0.945 -7.383 1.00 1.00 C ATOM 367 CD LYS A 27 -0.156 1.416 -8.479 1.00 1.00 C ATOM 368 CE LYS A 27 -0.737 1.209 -9.875 1.00 1.00 C ATOM 369 NZ LYS A 27 -2.089 0.579 -9.848 1.00 1.00 N ATOM 0 H LYS A 27 -0.801 1.791 -3.597 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.267 -0.509 -5.203 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.314 2.152 -5.630 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.347 1.872 -6.110 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.173 -0.142 -7.405 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -2.101 1.335 -7.571 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.067 2.473 -8.334 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.788 0.877 -8.398 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.799 2.171 -10.385 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.060 0.583 -10.457 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.401 0.384 -10.821 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.046 -0.312 -9.313 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.764 1.225 -9.391 1.00 1.00 H new ATOM 383 N LEU A 28 0.902 -1.531 -5.761 1.00 1.00 N ATOM 384 CA LEU A 28 2.155 -2.244 -5.967 1.00 1.00 C ATOM 385 C LEU A 28 3.040 -1.483 -6.938 1.00 1.00 C ATOM 386 O LEU A 28 2.573 -0.624 -7.685 1.00 1.00 O ATOM 387 CB LEU A 28 1.884 -3.656 -6.495 1.00 1.00 C ATOM 388 CG LEU A 28 2.256 -4.789 -5.533 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.005 -5.457 -4.983 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.144 -5.811 -6.228 1.00 1.00 C ATOM 0 H LEU A 28 0.087 -1.987 -6.172 1.00 1.00 H new ATOM 0 HA LEU A 28 2.671 -2.322 -5.010 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.825 -3.740 -6.739 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.437 -3.792 -7.424 1.00 1.00 H new ATOM 0 HG LEU A 28 2.812 -4.361 -4.699 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.290 -6.259 -4.302 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.406 -4.721 -4.447 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.421 -5.870 -5.806 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.398 -6.608 -5.529 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.614 -6.233 -7.082 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.057 -5.325 -6.572 1.00 1.00 H new ATOM 402 N ASP A 29 4.318 -1.807 -6.907 1.00 1.00 N ATOM 403 CA ASP A 29 5.302 -1.168 -7.775 1.00 1.00 C ATOM 404 C ASP A 29 4.992 -1.444 -9.243 1.00 1.00 C ATOM 405 O ASP A 29 5.673 -2.236 -9.895 1.00 1.00 O ATOM 406 CB ASP A 29 6.710 -1.660 -7.435 1.00 1.00 C ATOM 407 CG ASP A 29 7.769 -0.607 -7.693 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.461 0.594 -7.542 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.907 -0.983 -8.045 1.00 1.00 O ATOM 0 H ASP A 29 4.707 -2.516 -6.285 1.00 1.00 H new ATOM 0 HA ASP A 29 5.253 -0.092 -7.609 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.745 -1.957 -6.387 1.00 1.00 H new ATOM 0 HB3 ASP A 29 6.934 -2.548 -8.025 1.00 1.00 H new