USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 SER OG : rot 50:sc= -2.36 USER MOD Set 1.2: A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= -0.0268 (180deg=-0.252) USER MOD Single : A 10 ASN : amide:sc= -0.0841 X(o=-0.084,f=-0.34) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= -0.137 (180deg=-0.685) USER MOD Single : A 28 THR OG1 : rot 155:sc= 1.7 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.581 -1.704 -0.225 1.00 0.00 N ATOM 17 CA CYS A 2 4.372 -2.928 -0.254 1.00 0.00 C ATOM 18 C CYS A 2 4.053 -3.810 0.950 1.00 0.00 C ATOM 19 O CYS A 2 3.688 -3.315 2.018 1.00 0.00 O ATOM 20 CB CYS A 2 5.865 -2.596 -0.275 1.00 0.00 C ATOM 21 SG CYS A 2 6.361 -1.325 0.931 1.00 0.00 S ATOM 0 HA CYS A 2 4.116 -3.475 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.432 -3.507 -0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.137 -2.259 -1.275 1.00 0.00 H new ATOM 26 N LEU A 3 4.192 -5.119 0.771 1.00 0.00 N ATOM 27 CA LEU A 3 3.920 -6.071 1.842 1.00 0.00 C ATOM 28 C LEU A 3 4.841 -5.829 3.033 1.00 0.00 C ATOM 29 O LEU A 3 5.956 -6.348 3.082 1.00 0.00 O ATOM 30 CB LEU A 3 4.090 -7.504 1.334 1.00 0.00 C ATOM 31 CG LEU A 3 5.340 -7.774 0.496 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.361 -8.565 1.300 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.976 -8.515 -0.782 1.00 0.00 C ATOM 0 H LEU A 3 4.492 -5.545 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 3 2.890 -5.928 2.168 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.101 -8.174 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.215 -7.764 0.739 1.00 0.00 H new ATOM 0 HG LEU A 3 5.785 -6.817 0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.244 -8.748 0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.645 -7.997 2.186 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.926 -9.517 1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.878 -8.698 -1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.507 -9.466 -0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.282 -7.912 -1.367 1.00 0.00 H new ATOM 45 N GLU A 4 4.367 -5.040 3.992 1.00 0.00 N ATOM 46 CA GLU A 4 5.148 -4.731 5.184 1.00 0.00 C ATOM 47 C GLU A 4 4.867 -5.739 6.295 1.00 0.00 C ATOM 48 O GLU A 4 5.376 -6.860 6.274 1.00 0.00 O ATOM 49 CB GLU A 4 4.836 -3.316 5.673 1.00 0.00 C ATOM 50 CG GLU A 4 5.419 -2.225 4.791 1.00 0.00 C ATOM 51 CD GLU A 4 5.465 -0.877 5.484 1.00 0.00 C ATOM 52 OE1 GLU A 4 6.031 -0.798 6.594 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.935 0.101 4.915 1.00 0.00 O ATOM 0 H GLU A 4 3.446 -4.603 3.967 1.00 0.00 H new ATOM 0 HA GLU A 4 6.204 -4.791 4.921 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.755 -3.189 5.726 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.221 -3.197 6.686 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.427 -2.508 4.488 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.824 -2.142 3.881 1.00 0.00 H new ATOM 60 N ILE A 5 4.055 -5.331 7.264 1.00 0.00 N ATOM 61 CA ILE A 5 3.706 -6.197 8.383 1.00 0.00 C ATOM 62 C ILE A 5 2.453 -7.012 8.077 1.00 0.00 C ATOM 63 O ILE A 5 1.508 -6.512 7.467 1.00 0.00 O ATOM 64 CB ILE A 5 3.476 -5.387 9.672 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.385 -6.322 10.879 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.214 -4.545 9.550 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.688 -6.465 11.633 1.00 0.00 C ATOM 0 H ILE A 5 3.626 -4.406 7.297 1.00 0.00 H new ATOM 0 HA ILE A 5 4.548 -6.872 8.534 1.00 0.00 H new ATOM 0 HB ILE A 5 4.323 -4.717 9.819 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.620 -5.949 11.560 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.060 -7.306 10.542 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.065 -3.978 10.469 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.316 -3.856 8.711 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.357 -5.197 9.382 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.548 -7.142 12.476 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.452 -6.867 10.967 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.005 -5.489 12.001 1.00 0.00 H new ATOM 79 N PHE A 6 2.452 -8.269 8.508 1.00 0.00 N ATOM 80 CA PHE A 6 1.315 -9.154 8.281 1.00 0.00 C ATOM 81 C PHE A 6 0.961 -9.216 6.798 1.00 0.00 C ATOM 82 O PHE A 6 -0.146 -9.607 6.428 1.00 0.00 O ATOM 83 CB PHE A 6 0.104 -8.679 9.087 1.00 0.00 C ATOM 84 CG PHE A 6 0.370 -8.572 10.561 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.629 -9.705 11.316 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.361 -7.339 11.193 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.874 -9.610 12.673 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.606 -7.237 12.549 1.00 0.00 C ATOM 89 CZ PHE A 6 0.861 -8.375 13.291 1.00 0.00 C ATOM 0 H PHE A 6 3.225 -8.698 9.016 1.00 0.00 H new ATOM 0 HA PHE A 6 1.593 -10.155 8.612 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.213 -7.706 8.712 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.724 -9.369 8.924 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.640 -10.674 10.838 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.160 -6.447 10.619 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.075 -10.501 13.250 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.598 -6.269 13.029 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.050 -8.299 14.352 1.00 0.00 H new ATOM 99 N LYS A 7 1.909 -8.826 5.953 1.00 0.00 N ATOM 100 CA LYS A 7 1.700 -8.836 4.510 1.00 0.00 C ATOM 101 C LYS A 7 2.358 -10.056 3.874 1.00 0.00 C ATOM 102 O LYS A 7 3.540 -10.321 4.094 1.00 0.00 O ATOM 103 CB LYS A 7 2.259 -7.557 3.883 1.00 0.00 C ATOM 104 CG LYS A 7 1.679 -6.285 4.477 1.00 0.00 C ATOM 105 CD LYS A 7 0.210 -6.452 4.828 1.00 0.00 C ATOM 106 CE LYS A 7 -0.439 -5.118 5.160 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.556 -4.244 3.960 1.00 0.00 N ATOM 0 H LYS A 7 2.831 -8.499 6.243 1.00 0.00 H new ATOM 0 HA LYS A 7 0.627 -8.885 4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.342 -7.545 4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.061 -7.571 2.811 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.239 -6.012 5.372 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.793 -5.466 3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.314 -6.915 3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.113 -7.127 5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.429 -5.291 5.581 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.148 -4.609 5.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.230 -3.476 4.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.375 -3.838 3.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.894 -4.806 3.153 1.00 0.00 H new ATOM 121 N ALA A 8 1.586 -10.795 3.083 1.00 0.00 N ATOM 122 CA ALA A 8 2.096 -11.984 2.413 1.00 0.00 C ATOM 123 C ALA A 8 3.213 -11.629 1.438 1.00 0.00 C ATOM 124 O ALA A 8 3.160 -10.599 0.765 1.00 0.00 O ATOM 125 CB ALA A 8 0.969 -12.705 1.687 1.00 0.00 C ATOM 0 H ALA A 8 0.605 -10.591 2.891 1.00 0.00 H new ATOM 0 HA ALA A 8 2.509 -12.649 3.172 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.364 -13.591 1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.205 -13.002 2.405 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.530 -12.039 0.944 1.00 0.00 H new ATOM 131 N CYS A 9 4.225 -12.487 1.366 1.00 0.00 N ATOM 132 CA CYS A 9 5.357 -12.264 0.475 1.00 0.00 C ATOM 133 C CYS A 9 5.392 -13.313 -0.633 1.00 0.00 C ATOM 134 O CYS A 9 5.087 -14.482 -0.404 1.00 0.00 O ATOM 135 CB CYS A 9 6.668 -12.294 1.263 1.00 0.00 C ATOM 136 SG CYS A 9 6.932 -13.829 2.207 1.00 0.00 S ATOM 0 H CYS A 9 4.284 -13.345 1.915 1.00 0.00 H new ATOM 0 HA CYS A 9 5.239 -11.282 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.499 -12.158 0.571 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.685 -11.449 1.951 1.00 0.00 H new ATOM 141 N ASN A 10 5.767 -12.885 -1.834 1.00 0.00 N ATOM 142 CA ASN A 10 5.842 -13.786 -2.978 1.00 0.00 C ATOM 143 C ASN A 10 7.001 -14.766 -2.823 1.00 0.00 C ATOM 144 O ASN A 10 8.022 -14.465 -2.204 1.00 0.00 O ATOM 145 CB ASN A 10 6.004 -12.988 -4.273 1.00 0.00 C ATOM 146 CG ASN A 10 4.824 -13.161 -5.210 1.00 0.00 C ATOM 147 OD1 ASN A 10 3.673 -13.204 -4.775 1.00 0.00 O ATOM 148 ND2 ASN A 10 5.105 -13.262 -6.504 1.00 0.00 N ATOM 0 H ASN A 10 6.024 -11.920 -2.040 1.00 0.00 H new ATOM 0 HA ASN A 10 4.913 -14.354 -3.023 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.122 -11.931 -4.033 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.916 -13.304 -4.780 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.352 -13.380 -7.182 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.074 -13.221 -6.820 1.00 0.00 H new ATOM 206 N GLN A 15 11.498 -10.795 -0.517 1.00 0.00 N ATOM 207 CA GLN A 15 12.181 -9.617 0.004 1.00 0.00 C ATOM 208 C GLN A 15 11.179 -8.602 0.545 1.00 0.00 C ATOM 209 O GLN A 15 10.639 -7.788 -0.204 1.00 0.00 O ATOM 210 CB GLN A 15 13.038 -8.974 -1.087 1.00 0.00 C ATOM 211 CG GLN A 15 14.178 -9.859 -1.566 1.00 0.00 C ATOM 212 CD GLN A 15 15.359 -9.061 -2.081 1.00 0.00 C ATOM 213 OE1 GLN A 15 15.266 -8.383 -3.105 1.00 0.00 O ATOM 214 NE2 GLN A 15 16.480 -9.138 -1.373 1.00 0.00 N ATOM 0 HA GLN A 15 12.827 -9.935 0.823 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.402 -8.723 -1.936 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.450 -8.038 -0.710 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.506 -10.498 -0.746 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.816 -10.516 -2.357 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.513 -9.712 -0.531 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.308 -8.623 -1.672 1.00 0.00 H new ATOM 223 N CYS A 16 10.936 -8.656 1.850 1.00 0.00 N ATOM 224 CA CYS A 16 9.999 -7.742 2.492 1.00 0.00 C ATOM 225 C CYS A 16 10.438 -6.293 2.306 1.00 0.00 C ATOM 226 O CYS A 16 11.630 -6.003 2.201 1.00 0.00 O ATOM 227 CB CYS A 16 9.881 -8.064 3.983 1.00 0.00 C ATOM 228 SG CYS A 16 8.219 -7.782 4.675 1.00 0.00 S ATOM 0 H CYS A 16 11.375 -9.323 2.484 1.00 0.00 H new ATOM 0 HA CYS A 16 9.024 -7.871 2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.157 -9.106 4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.600 -7.457 4.533 1.00 0.00 H new ATOM 233 N CYS A 17 9.468 -5.386 2.266 1.00 0.00 N ATOM 234 CA CYS A 17 9.753 -3.967 2.093 1.00 0.00 C ATOM 235 C CYS A 17 10.824 -3.503 3.076 1.00 0.00 C ATOM 236 O CYS A 17 10.930 -4.023 4.187 1.00 0.00 O ATOM 237 CB CYS A 17 8.478 -3.143 2.284 1.00 0.00 C ATOM 238 SG CYS A 17 8.385 -1.662 1.227 1.00 0.00 S ATOM 0 H CYS A 17 8.476 -5.609 2.351 1.00 0.00 H new ATOM 0 HA CYS A 17 10.126 -3.818 1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.615 -3.777 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.409 -2.836 3.328 1.00 0.00 H new ATOM 243 N LYS A 18 11.616 -2.521 2.660 1.00 0.00 N ATOM 244 CA LYS A 18 12.678 -1.985 3.502 1.00 0.00 C ATOM 245 C LYS A 18 12.110 -1.046 4.562 1.00 0.00 C ATOM 246 O LYS A 18 12.834 -0.575 5.439 1.00 0.00 O ATOM 247 CB LYS A 18 13.709 -1.243 2.648 1.00 0.00 C ATOM 248 CG LYS A 18 14.326 -2.101 1.558 1.00 0.00 C ATOM 249 CD LYS A 18 15.468 -2.948 2.094 1.00 0.00 C ATOM 250 CE LYS A 18 16.070 -3.825 1.006 1.00 0.00 C ATOM 251 NZ LYS A 18 17.165 -4.686 1.531 1.00 0.00 N ATOM 0 H LYS A 18 11.542 -2.080 1.743 1.00 0.00 H new ATOM 0 HA LYS A 18 13.165 -2.820 4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.233 -0.376 2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.501 -0.867 3.295 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.562 -2.749 1.128 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.692 -1.462 0.754 1.00 0.00 H new ATOM 0 HD2 LYS A 18 16.240 -2.300 2.509 1.00 0.00 H new ATOM 0 HD3 LYS A 18 15.106 -3.575 2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.291 -4.452 0.572 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.456 -3.196 0.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 17.549 -5.268 0.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 17.920 -4.087 1.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.792 -5.305 2.279 1.00 0.00 H new ATOM 265 N SER A 19 10.811 -0.780 4.475 1.00 0.00 N ATOM 266 CA SER A 19 10.147 0.104 5.426 1.00 0.00 C ATOM 267 C SER A 19 10.263 -0.439 6.846 1.00 0.00 C ATOM 268 O SER A 19 10.103 0.297 7.820 1.00 0.00 O ATOM 269 CB SER A 19 8.673 0.275 5.052 1.00 0.00 C ATOM 270 OG SER A 19 8.116 -0.948 4.603 1.00 0.00 O ATOM 0 H SER A 19 10.197 -1.164 3.756 1.00 0.00 H new ATOM 0 HA SER A 19 10.640 1.075 5.386 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.115 0.637 5.916 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.578 1.030 4.272 1.00 0.00 H new ATOM 0 HG SER A 19 8.325 -1.658 5.245 1.00 0.00 H new ATOM 276 N SER A 20 10.544 -1.734 6.957 1.00 0.00 N ATOM 277 CA SER A 20 10.679 -2.379 8.258 1.00 0.00 C ATOM 278 C SER A 20 11.476 -3.674 8.142 1.00 0.00 C ATOM 279 O SER A 20 11.405 -4.373 7.131 1.00 0.00 O ATOM 280 CB SER A 20 9.299 -2.667 8.853 1.00 0.00 C ATOM 281 OG SER A 20 8.311 -2.738 7.839 1.00 0.00 O ATOM 0 H SER A 20 10.683 -2.357 6.161 1.00 0.00 H new ATOM 0 HA SER A 20 11.217 -1.700 8.919 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.326 -3.607 9.405 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.037 -1.886 9.566 1.00 0.00 H new ATOM 0 HG SER A 20 7.439 -2.924 8.245 1.00 0.00 H new ATOM 287 N LYS A 21 12.235 -3.989 9.186 1.00 0.00 N ATOM 288 CA LYS A 21 13.046 -5.201 9.205 1.00 0.00 C ATOM 289 C LYS A 21 12.189 -6.424 9.512 1.00 0.00 C ATOM 290 O LYS A 21 12.284 -7.005 10.594 1.00 0.00 O ATOM 291 CB LYS A 21 14.165 -5.074 10.241 1.00 0.00 C ATOM 292 CG LYS A 21 15.301 -4.166 9.803 1.00 0.00 C ATOM 293 CD LYS A 21 16.437 -4.169 10.811 1.00 0.00 C ATOM 294 CE LYS A 21 17.424 -5.294 10.536 1.00 0.00 C ATOM 295 NZ LYS A 21 18.281 -5.581 11.720 1.00 0.00 N ATOM 0 H LYS A 21 12.306 -3.421 10.031 1.00 0.00 H new ATOM 0 HA LYS A 21 13.488 -5.329 8.217 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.745 -4.693 11.172 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.565 -6.065 10.454 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.674 -4.491 8.832 1.00 0.00 H new ATOM 0 HG3 LYS A 21 14.928 -3.150 9.677 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.957 -3.211 10.778 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.032 -4.277 11.817 1.00 0.00 H new ATOM 0 HE2 LYS A 21 16.879 -6.195 10.255 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.054 -5.025 9.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 18.940 -6.353 11.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.821 -4.729 11.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.682 -5.862 12.522 1.00 0.00 H new ATOM 309 N LEU A 22 11.354 -6.812 8.555 1.00 0.00 N ATOM 310 CA LEU A 22 10.481 -7.969 8.723 1.00 0.00 C ATOM 311 C LEU A 22 10.979 -9.151 7.899 1.00 0.00 C ATOM 312 O LEU A 22 11.591 -8.974 6.846 1.00 0.00 O ATOM 313 CB LEU A 22 9.049 -7.615 8.315 1.00 0.00 C ATOM 314 CG LEU A 22 8.373 -6.512 9.130 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.013 -6.171 8.540 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.234 -6.933 10.586 1.00 0.00 C ATOM 0 H LEU A 22 11.263 -6.342 7.654 1.00 0.00 H new ATOM 0 HA LEU A 22 10.493 -8.253 9.775 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.055 -7.314 7.267 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.439 -8.516 8.384 1.00 0.00 H new ATOM 0 HG LEU A 22 8.999 -5.621 9.089 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.546 -5.384 9.133 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.138 -5.826 7.513 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.379 -7.058 8.551 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.751 -6.136 11.151 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.630 -7.838 10.647 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.222 -7.127 11.005 1.00 0.00 H new ATOM 328 N VAL A 23 10.710 -10.359 8.385 1.00 0.00 N ATOM 329 CA VAL A 23 11.128 -11.572 7.691 1.00 0.00 C ATOM 330 C VAL A 23 9.950 -12.516 7.476 1.00 0.00 C ATOM 331 O VAL A 23 9.021 -12.560 8.282 1.00 0.00 O ATOM 332 CB VAL A 23 12.229 -12.314 8.473 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.498 -11.477 8.533 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.745 -12.665 9.871 1.00 0.00 C ATOM 0 H VAL A 23 10.205 -10.524 9.256 1.00 0.00 H new ATOM 0 HA VAL A 23 11.524 -11.263 6.724 1.00 0.00 H new ATOM 0 HB VAL A 23 12.459 -13.242 7.950 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.264 -12.017 9.089 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.853 -11.282 7.521 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.287 -10.531 9.032 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.535 -13.189 10.409 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.485 -11.752 10.406 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.867 -13.307 9.802 1.00 0.00 H new ATOM 344 N CYS A 24 9.995 -13.269 6.382 1.00 0.00 N ATOM 345 CA CYS A 24 8.932 -14.213 6.059 1.00 0.00 C ATOM 346 C CYS A 24 9.499 -15.464 5.395 1.00 0.00 C ATOM 347 O CYS A 24 8.768 -16.234 4.771 1.00 0.00 O ATOM 348 CB CYS A 24 7.901 -13.556 5.138 1.00 0.00 C ATOM 349 SG CYS A 24 8.472 -13.335 3.422 1.00 0.00 S ATOM 0 H CYS A 24 10.757 -13.244 5.704 1.00 0.00 H new ATOM 0 HA CYS A 24 8.445 -14.506 6.989 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.995 -14.162 5.133 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.631 -12.583 5.548 1.00 0.00 H new ATOM 354 N SER A 25 10.806 -15.661 5.535 1.00 0.00 N ATOM 355 CA SER A 25 11.472 -16.817 4.946 1.00 0.00 C ATOM 356 C SER A 25 10.923 -18.116 5.529 1.00 0.00 C ATOM 357 O SER A 25 10.149 -18.821 4.883 1.00 0.00 O ATOM 358 CB SER A 25 12.982 -16.737 5.182 1.00 0.00 C ATOM 359 OG SER A 25 13.630 -16.067 4.114 1.00 0.00 O ATOM 0 H SER A 25 11.425 -15.035 6.051 1.00 0.00 H new ATOM 0 HA SER A 25 11.278 -16.810 3.873 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.180 -16.214 6.117 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.391 -17.742 5.286 1.00 0.00 H new ATOM 0 HG SER A 25 14.593 -16.027 4.289 1.00 0.00 H new ATOM 365 N ARG A 26 11.331 -18.425 6.756 1.00 0.00 N ATOM 366 CA ARG A 26 10.882 -19.639 7.427 1.00 0.00 C ATOM 367 C ARG A 26 9.665 -19.357 8.303 1.00 0.00 C ATOM 368 O ARG A 26 8.919 -20.269 8.660 1.00 0.00 O ATOM 369 CB ARG A 26 12.011 -20.225 8.277 1.00 0.00 C ATOM 370 CG ARG A 26 13.365 -20.206 7.587 1.00 0.00 C ATOM 371 CD ARG A 26 14.474 -20.658 8.524 1.00 0.00 C ATOM 372 NE ARG A 26 15.668 -21.081 7.796 1.00 0.00 N ATOM 373 CZ ARG A 26 16.573 -20.237 7.315 1.00 0.00 C ATOM 374 NH1 ARG A 26 16.422 -18.930 7.483 1.00 0.00 N ATOM 375 NH2 ARG A 26 17.633 -20.699 6.663 1.00 0.00 N ATOM 0 H ARG A 26 11.971 -17.852 7.305 1.00 0.00 H new ATOM 0 HA ARG A 26 10.599 -20.363 6.663 1.00 0.00 H new ATOM 0 HB2 ARG A 26 12.080 -19.665 9.210 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.761 -21.253 8.540 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.338 -20.856 6.713 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.578 -19.199 7.229 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.732 -19.843 9.200 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.114 -21.482 9.140 1.00 0.00 H new ATOM 0 HE ARG A 26 15.814 -22.080 7.649 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.609 -18.571 7.983 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.119 -18.284 7.112 1.00 0.00 H new ATOM 0 HH21 ARG A 26 17.753 -21.703 6.531 1.00 0.00 H new ATOM 0 HH22 ARG A 26 18.328 -20.050 6.294 1.00 0.00 H new ATOM 389 N LYS A 27 9.471 -18.089 8.647 1.00 0.00 N ATOM 390 CA LYS A 27 8.345 -17.685 9.481 1.00 0.00 C ATOM 391 C LYS A 27 7.024 -17.884 8.745 1.00 0.00 C ATOM 392 O LYS A 27 6.970 -18.557 7.715 1.00 0.00 O ATOM 393 CB LYS A 27 8.493 -16.220 9.899 1.00 0.00 C ATOM 394 CG LYS A 27 8.141 -15.964 11.354 1.00 0.00 C ATOM 395 CD LYS A 27 8.909 -14.778 11.913 1.00 0.00 C ATOM 396 CE LYS A 27 10.322 -15.170 12.319 1.00 0.00 C ATOM 397 NZ LYS A 27 10.324 -16.187 13.407 1.00 0.00 N ATOM 0 H LYS A 27 10.080 -17.322 8.361 1.00 0.00 H new ATOM 0 HA LYS A 27 8.342 -18.312 10.373 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.520 -15.902 9.721 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.855 -15.604 9.266 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.070 -15.780 11.443 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.362 -16.853 11.945 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.951 -13.985 11.166 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.380 -14.375 12.776 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.853 -15.564 11.452 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.864 -14.284 12.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.216 -16.125 13.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.525 -16.010 14.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.233 -17.137 12.994 1.00 0.00 H new ATOM 411 N THR A 28 5.959 -17.294 9.279 1.00 0.00 N ATOM 412 CA THR A 28 4.639 -17.407 8.673 1.00 0.00 C ATOM 413 C THR A 28 4.636 -16.849 7.254 1.00 0.00 C ATOM 414 O THR A 28 5.569 -16.158 6.847 1.00 0.00 O ATOM 415 CB THR A 28 3.574 -16.668 9.505 1.00 0.00 C ATOM 416 OG1 THR A 28 4.142 -15.494 10.097 1.00 0.00 O ATOM 417 CG2 THR A 28 3.015 -17.571 10.594 1.00 0.00 C ATOM 0 H THR A 28 5.985 -16.733 10.130 1.00 0.00 H new ATOM 0 HA THR A 28 4.394 -18.469 8.644 1.00 0.00 H new ATOM 0 HB THR A 28 2.760 -16.381 8.839 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.433 -14.840 10.271 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.265 -17.027 11.168 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.557 -18.449 10.139 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.822 -17.885 11.256 1.00 0.00 H new ATOM 425 N ARG A 29 3.580 -17.154 6.506 1.00 0.00 N ATOM 426 CA ARG A 29 3.456 -16.683 5.132 1.00 0.00 C ATOM 427 C ARG A 29 3.470 -15.158 5.077 1.00 0.00 C ATOM 428 O ARG A 29 3.740 -14.567 4.031 1.00 0.00 O ATOM 429 CB ARG A 29 2.168 -17.215 4.502 1.00 0.00 C ATOM 430 CG ARG A 29 2.322 -18.589 3.870 1.00 0.00 C ATOM 431 CD ARG A 29 1.044 -19.027 3.171 1.00 0.00 C ATOM 432 NE ARG A 29 0.874 -18.369 1.878 1.00 0.00 N ATOM 433 CZ ARG A 29 1.507 -18.747 0.773 1.00 0.00 C ATOM 434 NH1 ARG A 29 2.346 -19.773 0.803 1.00 0.00 N ATOM 435 NH2 ARG A 29 1.299 -18.099 -0.366 1.00 0.00 N ATOM 0 H ARG A 29 2.799 -17.725 6.829 1.00 0.00 H new ATOM 0 HA ARG A 29 4.310 -17.058 4.567 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.392 -17.261 5.266 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.827 -16.511 3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.143 -18.571 3.153 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.586 -19.316 4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.061 -20.107 3.028 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.188 -18.803 3.807 1.00 0.00 H new ATOM 0 HE ARG A 29 0.235 -17.576 1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.507 -20.275 1.676 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.830 -20.061 -0.047 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.653 -17.310 -0.393 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.785 -18.390 -1.214 1.00 0.00 H new ATOM 449 N TRP A 30 3.177 -14.527 6.208 1.00 0.00 N ATOM 450 CA TRP A 30 3.154 -13.071 6.288 1.00 0.00 C ATOM 451 C TRP A 30 4.402 -12.545 6.989 1.00 0.00 C ATOM 452 O TRP A 30 4.911 -13.167 7.922 1.00 0.00 O ATOM 453 CB TRP A 30 1.902 -12.600 7.028 1.00 0.00 C ATOM 454 CG TRP A 30 1.811 -13.116 8.432 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.345 -12.544 9.552 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.150 -14.309 8.866 1.00 0.00 C ATOM 457 NE1 TRP A 30 2.055 -13.310 10.655 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.322 -14.398 10.261 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.427 -15.310 8.211 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.798 -15.448 11.010 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.092 -16.352 8.956 1.00 0.00 C ATOM 462 CH2 TRP A 30 0.095 -16.415 10.343 1.00 0.00 C ATOM 0 H TRP A 30 2.952 -15.001 7.083 1.00 0.00 H new ATOM 0 HA TRP A 30 3.137 -12.676 5.272 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.889 -11.510 7.048 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.020 -12.919 6.474 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.912 -11.625 9.568 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.339 -13.102 11.612 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.277 -15.270 7.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.941 -15.498 12.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.652 -17.131 8.460 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.324 -17.242 10.897 1.00 0.00 H new ATOM 473 N CYS A 31 4.891 -11.397 6.534 1.00 0.00 N ATOM 474 CA CYS A 31 6.080 -10.787 7.117 1.00 0.00 C ATOM 475 C CYS A 31 5.865 -10.483 8.597 1.00 0.00 C ATOM 476 O CYS A 31 4.862 -9.881 8.980 1.00 0.00 O ATOM 477 CB CYS A 31 6.440 -9.502 6.368 1.00 0.00 C ATOM 478 SG CYS A 31 7.560 -9.755 4.954 1.00 0.00 S ATOM 0 H CYS A 31 4.482 -10.870 5.763 1.00 0.00 H new ATOM 0 HA CYS A 31 6.903 -11.495 7.025 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.523 -9.033 6.012 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.905 -8.805 7.066 1.00 0.00 H new ATOM 483 N LYS A 32 6.815 -10.903 9.426 1.00 0.00 N ATOM 484 CA LYS A 32 6.733 -10.675 10.864 1.00 0.00 C ATOM 485 C LYS A 32 8.089 -10.265 11.428 1.00 0.00 C ATOM 486 O LYS A 32 9.134 -10.662 10.910 1.00 0.00 O ATOM 487 CB LYS A 32 6.233 -11.936 11.573 1.00 0.00 C ATOM 488 CG LYS A 32 4.720 -12.009 11.687 1.00 0.00 C ATOM 489 CD LYS A 32 4.246 -11.610 13.075 1.00 0.00 C ATOM 490 CE LYS A 32 4.571 -12.682 14.104 1.00 0.00 C ATOM 491 NZ LYS A 32 4.027 -12.342 15.448 1.00 0.00 N ATOM 0 H LYS A 32 7.652 -11.404 9.126 1.00 0.00 H new ATOM 0 HA LYS A 32 6.027 -9.863 11.039 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.591 -12.813 11.033 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.667 -11.977 12.572 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.266 -11.353 10.944 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.386 -13.022 11.465 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.717 -10.671 13.365 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.170 -11.435 13.057 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.160 -13.637 13.776 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.652 -12.806 14.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.269 -13.097 16.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.439 -11.444 15.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.993 -12.248 15.390 1.00 0.00 H new ATOM 505 N TYR A 33 8.066 -9.472 12.493 1.00 0.00 N ATOM 506 CA TYR A 33 9.295 -9.008 13.128 1.00 0.00 C ATOM 507 C TYR A 33 10.009 -10.156 13.835 1.00 0.00 C ATOM 508 O TYR A 33 9.375 -11.100 14.305 1.00 0.00 O ATOM 509 CB TYR A 33 8.987 -7.891 14.126 1.00 0.00 C ATOM 510 CG TYR A 33 7.847 -8.215 15.065 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.971 -9.217 16.020 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.646 -7.521 14.997 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.932 -9.517 16.880 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.602 -7.813 15.853 1.00 0.00 C ATOM 515 CZ TYR A 33 5.750 -8.812 16.793 1.00 0.00 C ATOM 516 OH TYR A 33 4.712 -9.107 17.646 1.00 0.00 O ATOM 0 H TYR A 33 7.210 -9.137 12.935 1.00 0.00 H new ATOM 0 HA TYR A 33 9.953 -8.620 12.350 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.882 -7.683 14.713 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.747 -6.981 13.577 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.895 -9.771 16.091 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.526 -6.739 14.262 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.045 -10.299 17.616 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.675 -7.262 15.787 1.00 0.00 H new ATOM 0 HH TYR A 33 3.953 -8.518 17.453 1.00 0.00 H new