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 -96:sc= -2.01 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0609 USER MOD Single : A 13 ASN : amide:sc= -0.0864 K(o=-0.086,f=-1.9!) USER MOD Single : A 20 TYR OH : rot 33:sc= 1.16 USER MOD Single : A 27 LYS NZ :NH3+ -151:sc= -0.324 (180deg=-1.62!) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.339 -7.746 9.060 1.00 1.00 N ATOM 16 CA ASP A 2 0.552 -7.816 7.837 1.00 1.00 C ATOM 17 C ASP A 2 0.764 -6.569 6.983 1.00 1.00 C ATOM 18 O ASP A 2 0.748 -6.640 5.755 1.00 1.00 O ATOM 19 CB ASP A 2 -0.931 -7.979 8.178 1.00 1.00 C ATOM 20 CG ASP A 2 -1.821 -7.957 6.950 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.568 -8.751 6.019 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.770 -7.146 6.919 1.00 1.00 O ATOM 0 HA ASP A 2 0.882 -8.682 7.263 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.076 -8.919 8.710 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.234 -7.180 8.855 1.00 1.00 H new ATOM 27 N CYS A 3 0.961 -5.430 7.651 1.00 1.00 N ATOM 28 CA CYS A 3 1.180 -4.144 6.981 1.00 1.00 C ATOM 29 C CYS A 3 0.246 -3.941 5.793 1.00 1.00 C ATOM 30 O CYS A 3 -0.617 -4.773 5.513 1.00 1.00 O ATOM 31 CB CYS A 3 2.632 -4.001 6.531 1.00 1.00 C ATOM 32 SG CYS A 3 3.253 -5.370 5.501 1.00 1.00 S ATOM 0 H CYS A 3 0.973 -5.372 8.669 1.00 1.00 H new ATOM 0 HA CYS A 3 0.955 -3.370 7.715 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.734 -3.070 5.973 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.264 -3.914 7.415 1.00 1.00 H new ATOM 37 N GLY A 4 0.406 -2.804 5.118 1.00 1.00 N ATOM 38 CA GLY A 4 -0.424 -2.475 3.994 1.00 1.00 C ATOM 39 C GLY A 4 -0.694 -3.643 3.063 1.00 1.00 C ATOM 40 O GLY A 4 -0.067 -4.696 3.168 1.00 1.00 O ATOM 0 H GLY A 4 1.111 -2.101 5.343 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.375 -2.087 4.359 1.00 1.00 H new ATOM 0 HA3 GLY A 4 0.050 -1.674 3.427 1.00 1.00 H new ATOM 44 N LYS A 5 -1.622 -3.437 2.141 1.00 1.00 N ATOM 45 CA LYS A 5 -1.985 -4.453 1.163 1.00 1.00 C ATOM 46 C LYS A 5 -2.250 -3.799 -0.187 1.00 1.00 C ATOM 47 O LYS A 5 -1.972 -2.621 -0.368 1.00 1.00 O ATOM 48 CB LYS A 5 -3.220 -5.229 1.626 1.00 1.00 C ATOM 49 CG LYS A 5 -3.217 -5.561 3.097 1.00 1.00 C ATOM 50 CD LYS A 5 -4.606 -5.927 3.596 1.00 1.00 C ATOM 51 CE LYS A 5 -5.161 -7.138 2.863 1.00 1.00 C ATOM 52 NZ LYS A 5 -6.465 -7.580 3.428 1.00 1.00 N ATOM 0 H LYS A 5 -2.143 -2.565 2.049 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.157 -5.155 1.063 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.111 -4.644 1.397 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.291 -6.155 1.055 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.534 -6.391 3.281 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.841 -4.708 3.661 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.566 -6.134 4.665 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.277 -5.079 3.460 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -5.286 -6.897 1.807 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -4.444 -7.957 2.921 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -6.809 -8.408 2.901 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -6.341 -7.834 4.429 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -7.157 -6.807 3.350 1.00 1.00 H new ATOM 66 N LEU A 6 -2.779 -4.559 -1.136 1.00 1.00 N ATOM 67 CA LEU A 6 -3.064 -4.023 -2.458 1.00 1.00 C ATOM 68 C LEU A 6 -4.234 -3.042 -2.422 1.00 1.00 C ATOM 69 O LEU A 6 -5.393 -3.453 -2.367 1.00 1.00 O ATOM 70 CB LEU A 6 -3.369 -5.161 -3.430 1.00 1.00 C ATOM 71 CG LEU A 6 -2.151 -5.733 -4.154 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.738 -4.820 -5.299 1.00 1.00 C ATOM 73 CD2 LEU A 6 -0.995 -5.935 -3.185 1.00 1.00 C ATOM 0 H LEU A 6 -3.018 -5.543 -1.016 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.181 -3.482 -2.798 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.859 -5.966 -2.882 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.081 -4.803 -4.174 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.421 -6.705 -4.567 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.869 -5.241 -5.805 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.562 -4.729 -6.007 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.487 -3.835 -4.906 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.138 -6.343 -3.721 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.722 -4.978 -2.739 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.295 -6.629 -2.400 1.00 1.00 H new ATOM 85 N PHE A 7 -3.927 -1.743 -2.460 1.00 1.00 N ATOM 86 CA PHE A 7 -4.974 -0.707 -2.440 1.00 1.00 C ATOM 87 C PHE A 7 -5.588 -0.545 -1.050 1.00 1.00 C ATOM 88 O PHE A 7 -6.517 0.240 -0.867 1.00 1.00 O ATOM 89 CB PHE A 7 -6.077 -1.042 -3.450 1.00 1.00 C ATOM 90 CG PHE A 7 -5.556 -1.557 -4.762 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.510 -0.916 -5.407 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.113 -2.681 -5.351 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.029 -1.387 -6.614 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.636 -3.157 -6.557 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.592 -2.509 -7.190 1.00 1.00 C ATOM 0 H PHE A 7 -2.974 -1.382 -2.504 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.500 0.235 -2.714 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.742 -1.788 -3.015 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.675 -0.149 -3.632 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.066 -0.038 -4.961 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.930 -3.191 -4.861 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.214 -0.878 -7.106 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.078 -4.035 -7.005 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.217 -2.879 -8.133 1.00 1.00 H new ATOM 105 N SER A 8 -5.072 -1.285 -0.074 1.00 1.00 N ATOM 106 CA SER A 8 -5.585 -1.206 1.287 1.00 1.00 C ATOM 107 C SER A 8 -5.220 0.120 1.936 1.00 1.00 C ATOM 108 O SER A 8 -4.399 0.173 2.851 1.00 1.00 O ATOM 109 CB SER A 8 -5.052 -2.368 2.124 1.00 1.00 C ATOM 110 OG SER A 8 -5.904 -3.496 2.031 1.00 1.00 O ATOM 0 H SER A 8 -4.303 -1.943 -0.200 1.00 1.00 H new ATOM 0 HA SER A 8 -6.672 -1.272 1.241 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.051 -2.635 1.785 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.964 -2.060 3.166 1.00 1.00 H new ATOM 0 HG SER A 8 -6.520 -3.505 2.793 1.00 1.00 H new ATOM 116 N GLY A 9 -5.853 1.185 1.453 1.00 1.00 N ATOM 117 CA GLY A 9 -5.615 2.524 1.982 1.00 1.00 C ATOM 118 C GLY A 9 -4.199 2.735 2.481 1.00 1.00 C ATOM 119 O GLY A 9 -3.248 2.180 1.933 1.00 1.00 O ATOM 0 H GLY A 9 -6.535 1.147 0.696 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.831 3.257 1.204 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.311 2.712 2.799 1.00 1.00 H new ATOM 123 N CYS A 10 -4.065 3.537 3.528 1.00 1.00 N ATOM 124 CA CYS A 10 -2.765 3.822 4.112 1.00 1.00 C ATOM 125 C CYS A 10 -2.855 3.921 5.633 1.00 1.00 C ATOM 126 O CYS A 10 -3.205 4.967 6.178 1.00 1.00 O ATOM 127 CB CYS A 10 -2.195 5.117 3.531 1.00 1.00 C ATOM 128 SG CYS A 10 -1.173 4.873 2.042 1.00 1.00 S ATOM 0 H CYS A 10 -4.845 4.003 3.991 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.096 2.998 3.865 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -3.019 5.788 3.288 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.595 5.613 4.294 1.00 1.00 H new ATOM 133 N ASP A 11 -2.539 2.820 6.311 1.00 1.00 N ATOM 134 CA ASP A 11 -2.584 2.775 7.771 1.00 1.00 C ATOM 135 C ASP A 11 -1.469 3.618 8.385 1.00 1.00 C ATOM 136 O ASP A 11 -0.704 4.268 7.674 1.00 1.00 O ATOM 137 CB ASP A 11 -2.474 1.330 8.260 1.00 1.00 C ATOM 138 CG ASP A 11 -3.406 0.394 7.516 1.00 1.00 C ATOM 139 OD1 ASP A 11 -4.635 0.612 7.572 1.00 1.00 O ATOM 140 OD2 ASP A 11 -2.908 -0.557 6.878 1.00 1.00 O ATOM 0 H ASP A 11 -2.249 1.946 5.872 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.540 3.190 8.089 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -1.447 0.986 8.140 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.700 1.292 9.326 1.00 1.00 H new ATOM 145 N THR A 12 -1.389 3.604 9.713 1.00 1.00 N ATOM 146 CA THR A 12 -0.374 4.366 10.431 1.00 1.00 C ATOM 147 C THR A 12 1.021 3.769 10.228 1.00 1.00 C ATOM 148 O THR A 12 1.693 4.065 9.241 1.00 1.00 O ATOM 149 CB THR A 12 -0.719 4.442 11.922 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.381 3.262 12.348 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.601 5.622 12.273 1.00 1.00 C ATOM 0 H THR A 12 -2.018 3.071 10.314 1.00 1.00 H new ATOM 0 HA THR A 12 -0.362 5.377 10.023 1.00 1.00 H new ATOM 0 HB THR A 12 0.236 4.561 12.433 1.00 1.00 H new ATOM 0 HG1 THR A 12 -1.590 3.331 13.303 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.807 5.616 13.343 1.00 1.00 H new ATOM 0 HG22 THR A 12 -1.092 6.548 12.006 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.539 5.552 11.722 1.00 1.00 H new ATOM 159 N ASN A 13 1.451 2.933 11.169 1.00 1.00 N ATOM 160 CA ASN A 13 2.765 2.300 11.096 1.00 1.00 C ATOM 161 C ASN A 13 2.815 1.269 9.974 1.00 1.00 C ATOM 162 O ASN A 13 3.562 1.424 9.007 1.00 1.00 O ATOM 163 CB ASN A 13 3.109 1.636 12.430 1.00 1.00 C ATOM 164 CG ASN A 13 4.604 1.500 12.640 1.00 1.00 C ATOM 165 OD1 ASN A 13 5.397 2.204 12.015 1.00 1.00 O ATOM 166 ND2 ASN A 13 4.998 0.591 13.524 1.00 1.00 N ATOM 0 H ASN A 13 0.907 2.677 11.993 1.00 1.00 H new ATOM 0 HA ASN A 13 3.501 3.076 10.883 1.00 1.00 H new ATOM 0 HB2 ASN A 13 2.682 2.221 13.245 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.648 0.649 12.471 1.00 1.00 H new ATOM 0 HD21 ASN A 13 5.992 0.455 13.707 1.00 1.00 H new ATOM 0 HD22 ASN A 13 4.306 0.029 14.020 1.00 1.00 H new ATOM 173 N ALA A 14 2.011 0.219 10.106 1.00 1.00 N ATOM 174 CA ALA A 14 1.951 -0.841 9.105 1.00 1.00 C ATOM 175 C ALA A 14 1.279 -0.366 7.812 1.00 1.00 C ATOM 176 O ALA A 14 0.759 -1.177 7.036 1.00 1.00 O ATOM 177 CB ALA A 14 1.217 -2.047 9.674 1.00 1.00 C ATOM 0 H ALA A 14 1.388 0.079 10.902 1.00 1.00 H new ATOM 0 HA ALA A 14 2.973 -1.125 8.854 1.00 1.00 H new ATOM 0 HB1 ALA A 14 1.175 -2.835 8.922 1.00 1.00 H new ATOM 0 HB2 ALA A 14 1.746 -2.413 10.554 1.00 1.00 H new ATOM 0 HB3 ALA A 14 0.204 -1.758 9.953 1.00 1.00 H new ATOM 183 N ASP A 15 1.293 0.951 7.588 1.00 1.00 N ATOM 184 CA ASP A 15 0.683 1.552 6.405 1.00 1.00 C ATOM 185 C ASP A 15 0.908 0.701 5.164 1.00 1.00 C ATOM 186 O ASP A 15 -0.040 0.159 4.600 1.00 1.00 O ATOM 187 CB ASP A 15 1.258 2.951 6.178 1.00 1.00 C ATOM 188 CG ASP A 15 0.449 3.757 5.181 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.084 3.200 4.124 1.00 1.00 O ATOM 190 OD2 ASP A 15 0.182 4.946 5.456 1.00 1.00 O ATOM 0 H ASP A 15 1.726 1.625 8.220 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.391 1.616 6.581 1.00 1.00 H new ATOM 0 HB2 ASP A 15 1.293 3.484 7.128 1.00 1.00 H new ATOM 0 HB3 ASP A 15 2.285 2.865 5.823 1.00 1.00 H new ATOM 195 N CYS A 16 2.162 0.579 4.748 1.00 1.00 N ATOM 196 CA CYS A 16 2.491 -0.213 3.578 1.00 1.00 C ATOM 197 C CYS A 16 3.932 -0.703 3.623 1.00 1.00 C ATOM 198 O CYS A 16 4.873 0.091 3.611 1.00 1.00 O ATOM 199 CB CYS A 16 2.271 0.602 2.304 1.00 1.00 C ATOM 200 SG CYS A 16 0.529 1.006 1.952 1.00 1.00 S ATOM 0 H CYS A 16 2.962 1.018 5.203 1.00 1.00 H new ATOM 0 HA CYS A 16 1.831 -1.081 3.575 1.00 1.00 H new ATOM 0 HB2 CYS A 16 2.837 1.530 2.380 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.680 0.048 1.459 1.00 1.00 H new ATOM 205 N CYS A 17 4.093 -2.019 3.664 1.00 1.00 N ATOM 206 CA CYS A 17 5.419 -2.630 3.698 1.00 1.00 C ATOM 207 C CYS A 17 6.281 -2.132 2.539 1.00 1.00 C ATOM 208 O CYS A 17 5.810 -1.395 1.673 1.00 1.00 O ATOM 209 CB CYS A 17 5.306 -4.153 3.640 1.00 1.00 C ATOM 210 SG CYS A 17 5.225 -4.953 5.274 1.00 1.00 S ATOM 0 H CYS A 17 3.322 -2.686 3.675 1.00 1.00 H new ATOM 0 HA CYS A 17 5.896 -2.342 4.635 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.415 -4.419 3.072 1.00 1.00 H new ATOM 0 HB3 CYS A 17 6.162 -4.550 3.095 1.00 1.00 H new ATOM 215 N GLU A 18 7.548 -2.533 2.537 1.00 1.00 N ATOM 216 CA GLU A 18 8.485 -2.125 1.497 1.00 1.00 C ATOM 217 C GLU A 18 8.169 -2.780 0.150 1.00 1.00 C ATOM 218 O GLU A 18 8.989 -3.517 -0.398 1.00 1.00 O ATOM 219 CB GLU A 18 9.915 -2.466 1.922 1.00 1.00 C ATOM 220 CG GLU A 18 10.183 -3.960 2.018 1.00 1.00 C ATOM 221 CD GLU A 18 10.374 -4.428 3.447 1.00 1.00 C ATOM 222 OE1 GLU A 18 9.861 -3.755 4.366 1.00 1.00 O ATOM 223 OE2 GLU A 18 11.036 -5.469 3.648 1.00 1.00 O ATOM 0 H GLU A 18 7.951 -3.143 3.248 1.00 1.00 H new ATOM 0 HA GLU A 18 8.386 -1.047 1.368 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.612 -2.026 1.209 1.00 1.00 H new ATOM 0 HB3 GLU A 18 10.117 -2.006 2.890 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.352 -4.504 1.570 1.00 1.00 H new ATOM 0 HG3 GLU A 18 11.073 -4.204 1.438 1.00 1.00 H new ATOM 230 N GLY A 19 6.985 -2.500 -0.388 1.00 1.00 N ATOM 231 CA GLY A 19 6.602 -3.062 -1.670 1.00 1.00 C ATOM 232 C GLY A 19 5.707 -2.122 -2.447 1.00 1.00 C ATOM 233 O GLY A 19 6.101 -1.582 -3.480 1.00 1.00 O ATOM 0 H GLY A 19 6.285 -1.895 0.041 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.496 -3.279 -2.254 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.086 -4.009 -1.513 1.00 1.00 H new ATOM 237 N TYR A 20 4.501 -1.924 -1.937 1.00 1.00 N ATOM 238 CA TYR A 20 3.532 -1.042 -2.562 1.00 1.00 C ATOM 239 C TYR A 20 3.696 0.386 -2.048 1.00 1.00 C ATOM 240 O TYR A 20 4.321 0.612 -1.011 1.00 1.00 O ATOM 241 CB TYR A 20 2.105 -1.549 -2.318 1.00 1.00 C ATOM 242 CG TYR A 20 1.976 -2.621 -1.252 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.288 -2.364 0.075 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.543 -3.898 -1.587 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.172 -3.348 1.039 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.424 -4.886 -0.630 1.00 1.00 C ATOM 247 CZ TYR A 20 1.740 -4.607 0.681 1.00 1.00 C ATOM 248 OH TYR A 20 1.626 -5.590 1.636 1.00 1.00 O ATOM 0 H TYR A 20 4.169 -2.369 -1.081 1.00 1.00 H new ATOM 0 HA TYR A 20 3.712 -1.039 -3.637 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.478 -0.702 -2.038 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.710 -1.941 -3.255 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.627 -1.379 0.360 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.295 -4.122 -2.614 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.419 -3.131 2.068 1.00 1.00 H new ATOM 0 HE2 TYR A 20 1.085 -5.873 -0.908 1.00 1.00 H new ATOM 0 HH TYR A 20 1.365 -5.187 2.490 1.00 1.00 H new ATOM 258 N VAL A 21 3.145 1.347 -2.782 1.00 1.00 N ATOM 259 CA VAL A 21 3.249 2.754 -2.395 1.00 1.00 C ATOM 260 C VAL A 21 2.195 3.115 -1.353 1.00 1.00 C ATOM 261 O VAL A 21 1.563 2.236 -0.767 1.00 1.00 O ATOM 262 CB VAL A 21 3.114 3.712 -3.606 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.115 4.854 -3.494 1.00 1.00 C ATOM 264 CG2 VAL A 21 3.299 2.970 -4.924 1.00 1.00 C ATOM 0 H VAL A 21 2.624 1.182 -3.643 1.00 1.00 H new ATOM 0 HA VAL A 21 4.245 2.880 -1.970 1.00 1.00 H new ATOM 0 HB VAL A 21 2.106 4.126 -3.594 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.007 5.518 -4.352 1.00 1.00 H new ATOM 0 HG12 VAL A 21 3.928 5.413 -2.577 1.00 1.00 H new ATOM 0 HG13 VAL A 21 5.127 4.450 -3.473 1.00 1.00 H new ATOM 0 HG21 VAL A 21 3.198 3.670 -5.753 1.00 1.00 H new ATOM 0 HG22 VAL A 21 4.290 2.517 -4.950 1.00 1.00 H new ATOM 0 HG23 VAL A 21 2.541 2.191 -5.013 1.00 1.00 H new ATOM 274 N CYS A 22 2.010 4.413 -1.121 1.00 1.00 N ATOM 275 CA CYS A 22 1.032 4.878 -0.145 1.00 1.00 C ATOM 276 C CYS A 22 0.228 6.054 -0.685 1.00 1.00 C ATOM 277 O CYS A 22 -0.258 6.894 0.072 1.00 1.00 O ATOM 278 CB CYS A 22 1.729 5.260 1.165 1.00 1.00 C ATOM 279 SG CYS A 22 0.607 5.721 2.531 1.00 1.00 S ATOM 0 H CYS A 22 2.523 5.157 -1.594 1.00 1.00 H new ATOM 0 HA CYS A 22 0.337 4.062 0.051 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.346 4.422 1.489 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.402 6.095 0.971 1.00 1.00 H new ATOM 284 N ARG A 23 0.078 6.094 -1.998 1.00 1.00 N ATOM 285 CA ARG A 23 -0.686 7.151 -2.647 1.00 1.00 C ATOM 286 C ARG A 23 -2.175 6.975 -2.341 1.00 1.00 C ATOM 287 O ARG A 23 -2.536 6.602 -1.225 1.00 1.00 O ATOM 288 CB ARG A 23 -0.424 7.137 -4.151 1.00 1.00 C ATOM 289 CG ARG A 23 1.054 7.141 -4.494 1.00 1.00 C ATOM 290 CD ARG A 23 1.418 5.957 -5.368 1.00 1.00 C ATOM 291 NE ARG A 23 1.302 6.271 -6.791 1.00 1.00 N ATOM 292 CZ ARG A 23 1.340 5.357 -7.758 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.485 4.072 -7.461 1.00 1.00 N ATOM 294 NH2 ARG A 23 1.231 5.730 -9.026 1.00 1.00 N ATOM 0 H ARG A 23 0.475 5.406 -2.638 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.370 8.120 -2.260 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.891 6.254 -4.588 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.899 8.006 -4.605 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.308 8.068 -5.009 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.643 7.114 -3.577 1.00 1.00 H new ATOM 0 HD2 ARG A 23 2.439 5.644 -5.148 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.768 5.116 -5.128 1.00 1.00 H new ATOM 0 HE ARG A 23 1.185 7.248 -7.059 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.568 3.780 -6.487 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.513 3.376 -8.206 1.00 1.00 H new ATOM 0 HH21 ARG A 23 1.118 6.716 -9.260 1.00 1.00 H new ATOM 0 HH22 ARG A 23 1.260 5.030 -9.768 1.00 1.00 H new ATOM 308 N LEU A 24 -3.042 7.217 -3.326 1.00 1.00 N ATOM 309 CA LEU A 24 -4.478 7.049 -3.121 1.00 1.00 C ATOM 310 C LEU A 24 -4.769 5.664 -2.547 1.00 1.00 C ATOM 311 O LEU A 24 -5.761 5.461 -1.847 1.00 1.00 O ATOM 312 CB LEU A 24 -5.231 7.240 -4.440 1.00 1.00 C ATOM 313 CG LEU A 24 -5.064 8.615 -5.089 1.00 1.00 C ATOM 314 CD1 LEU A 24 -3.922 8.595 -6.094 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.358 9.050 -5.759 1.00 1.00 C ATOM 0 H LEU A 24 -2.778 7.526 -4.261 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.819 7.804 -2.412 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.896 6.479 -5.145 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.292 7.065 -4.263 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.823 9.337 -4.309 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.818 9.581 -6.546 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -2.995 8.329 -5.586 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.134 7.861 -6.871 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.220 10.030 -6.215 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.630 8.327 -6.528 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -7.153 9.105 -5.015 1.00 1.00 H new ATOM 327 N TRP A 25 -3.880 4.719 -2.844 1.00 1.00 N ATOM 328 CA TRP A 25 -4.008 3.349 -2.361 1.00 1.00 C ATOM 329 C TRP A 25 -2.648 2.759 -2.055 1.00 1.00 C ATOM 330 O TRP A 25 -1.608 3.351 -2.343 1.00 1.00 O ATOM 331 CB TRP A 25 -4.675 2.440 -3.401 1.00 1.00 C ATOM 332 CG TRP A 25 -4.615 2.955 -4.806 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.528 2.924 -5.627 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.671 3.563 -5.558 1.00 1.00 C ATOM 335 NE1 TRP A 25 -3.838 3.464 -6.848 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.148 3.870 -6.832 1.00 1.00 C ATOM 337 CE3 TRP A 25 -7.005 3.877 -5.284 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -5.915 4.475 -7.824 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.764 4.478 -6.271 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.218 4.771 -7.527 1.00 1.00 C ATOM 0 H TRP A 25 -3.056 4.881 -3.423 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.622 3.397 -1.462 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.200 1.460 -3.366 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.720 2.298 -3.124 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.560 2.530 -5.354 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.199 3.550 -7.639 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.435 3.654 -4.319 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.497 4.703 -8.793 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.796 4.726 -6.070 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.838 5.240 -8.277 1.00 1.00 H new ATOM 351 N CYS A 26 -2.680 1.556 -1.515 1.00 1.00 N ATOM 352 CA CYS A 26 -1.480 0.819 -1.209 1.00 1.00 C ATOM 353 C CYS A 26 -1.186 -0.117 -2.374 1.00 1.00 C ATOM 354 O CYS A 26 -1.094 -1.334 -2.225 1.00 1.00 O ATOM 355 CB CYS A 26 -1.663 0.054 0.091 1.00 1.00 C ATOM 356 SG CYS A 26 -0.118 -0.558 0.832 1.00 1.00 S ATOM 0 H CYS A 26 -3.542 1.066 -1.278 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.635 1.494 -1.074 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.165 0.701 0.811 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.324 -0.793 -0.091 1.00 1.00 H new ATOM 361 N LYS A 27 -1.103 0.493 -3.546 1.00 1.00 N ATOM 362 CA LYS A 27 -0.857 -0.205 -4.806 1.00 1.00 C ATOM 363 C LYS A 27 0.589 -0.683 -4.919 1.00 1.00 C ATOM 364 O LYS A 27 1.510 -0.026 -4.432 1.00 1.00 O ATOM 365 CB LYS A 27 -1.219 0.714 -5.980 1.00 1.00 C ATOM 366 CG LYS A 27 -0.719 0.247 -7.339 1.00 1.00 C ATOM 367 CD LYS A 27 0.211 1.272 -7.972 1.00 1.00 C ATOM 368 CE LYS A 27 -0.508 2.102 -9.023 1.00 1.00 C ATOM 369 NZ LYS A 27 -1.229 1.248 -10.007 1.00 1.00 N ATOM 0 H LYS A 27 -1.206 1.502 -3.654 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.488 -1.093 -4.833 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.304 0.814 -6.023 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.815 1.707 -5.783 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.195 -0.702 -7.229 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.568 0.068 -7.999 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.611 1.929 -7.199 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.060 0.762 -8.428 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -1.217 2.771 -8.535 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.214 2.729 -9.547 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.279 1.740 -10.922 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.720 0.349 -10.125 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.192 1.058 -9.662 1.00 1.00 H new ATOM 383 N LEU A 28 0.780 -1.812 -5.595 1.00 1.00 N ATOM 384 CA LEU A 28 2.110 -2.366 -5.807 1.00 1.00 C ATOM 385 C LEU A 28 2.971 -1.405 -6.614 1.00 1.00 C ATOM 386 O LEU A 28 2.464 -0.552 -7.341 1.00 1.00 O ATOM 387 CB LEU A 28 2.014 -3.715 -6.525 1.00 1.00 C ATOM 388 CG LEU A 28 2.537 -4.907 -5.725 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.417 -5.533 -4.909 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.165 -5.937 -6.651 1.00 1.00 C ATOM 0 H LEU A 28 0.026 -2.362 -6.006 1.00 1.00 H new ATOM 0 HA LEU A 28 2.578 -2.515 -4.834 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.971 -3.899 -6.784 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.569 -3.652 -7.461 1.00 1.00 H new ATOM 0 HG LEU A 28 3.305 -4.551 -5.038 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.807 -6.380 -4.345 1.00 1.00 H new ATOM 0 HD12 LEU A 28 1.013 -4.793 -4.218 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.627 -5.875 -5.578 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.532 -6.779 -6.064 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.419 -6.289 -7.363 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.995 -5.482 -7.191 1.00 1.00 H new ATOM 402 N ASP A 29 4.275 -1.556 -6.472 1.00 1.00 N ATOM 403 CA ASP A 29 5.230 -0.709 -7.178 1.00 1.00 C ATOM 404 C ASP A 29 5.183 -0.969 -8.681 1.00 1.00 C ATOM 405 O ASP A 29 6.105 -1.553 -9.251 1.00 1.00 O ATOM 406 CB ASP A 29 6.646 -0.951 -6.650 1.00 1.00 C ATOM 407 CG ASP A 29 7.486 0.311 -6.650 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.278 1.163 -7.539 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.353 0.447 -5.761 1.00 1.00 O ATOM 0 H ASP A 29 4.703 -2.261 -5.871 1.00 1.00 H new ATOM 0 HA ASP A 29 4.956 0.331 -7.000 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.590 -1.347 -5.636 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.134 -1.709 -7.262 1.00 1.00 H new