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 Single : A 7 LYS NZ :NH3+ 160:sc= -0.0727 (180deg=-0.46) USER MOD Single : A 10 ASN : amide:sc= -0.751 X(o=-0.75,f=-1.2!) USER MOD Single : A 15 GLN : amide:sc= -0.284 K(o=-0.28,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -140:sc= -1.2 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0802 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 154:sc= 1.52 USER MOD Single : A 32 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.194) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.638 -1.809 -0.252 1.00 0.00 N ATOM 17 CA CYS A 2 4.377 -3.064 -0.306 1.00 0.00 C ATOM 18 C CYS A 2 4.062 -3.934 0.908 1.00 0.00 C ATOM 19 O CYS A 2 3.683 -3.429 1.966 1.00 0.00 O ATOM 20 CB CYS A 2 5.881 -2.792 -0.375 1.00 0.00 C ATOM 21 SG CYS A 2 6.464 -1.530 0.803 1.00 0.00 S ATOM 0 HA CYS A 2 4.069 -3.599 -1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.417 -3.723 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.136 -2.475 -1.386 1.00 0.00 H new ATOM 26 N LEU A 3 4.221 -5.243 0.748 1.00 0.00 N ATOM 27 CA LEU A 3 3.954 -6.184 1.830 1.00 0.00 C ATOM 28 C LEU A 3 4.882 -5.930 3.014 1.00 0.00 C ATOM 29 O LEU A 3 5.995 -6.453 3.066 1.00 0.00 O ATOM 30 CB LEU A 3 4.123 -7.622 1.335 1.00 0.00 C ATOM 31 CG LEU A 3 5.373 -7.903 0.501 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.390 -8.690 1.313 1.00 0.00 C ATOM 33 CD2 LEU A 3 5.008 -8.653 -0.771 1.00 0.00 C ATOM 0 H LEU A 3 4.533 -5.677 -0.121 1.00 0.00 H new ATOM 0 HA LEU A 3 2.925 -6.038 2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.132 -8.284 2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.248 -7.886 0.741 1.00 0.00 H new ATOM 0 HG LEU A 3 5.821 -6.950 0.221 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.273 -8.881 0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.675 -8.116 2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.952 -9.638 1.624 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.910 -8.844 -1.352 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.535 -9.600 -0.512 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.316 -8.052 -1.362 1.00 0.00 H new ATOM 45 N GLU A 4 4.414 -5.126 3.964 1.00 0.00 N ATOM 46 CA GLU A 4 5.202 -4.805 5.148 1.00 0.00 C ATOM 47 C GLU A 4 4.922 -5.796 6.274 1.00 0.00 C ATOM 48 O GLU A 4 5.429 -6.918 6.267 1.00 0.00 O ATOM 49 CB GLU A 4 4.897 -3.381 5.620 1.00 0.00 C ATOM 50 CG GLU A 4 5.537 -2.305 4.759 1.00 0.00 C ATOM 51 CD GLU A 4 5.721 -0.996 5.503 1.00 0.00 C ATOM 52 OE1 GLU A 4 6.417 -0.995 6.539 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.169 0.027 5.047 1.00 0.00 O ATOM 0 H GLU A 4 3.494 -4.686 3.937 1.00 0.00 H new ATOM 0 HA GLU A 4 6.256 -4.874 4.881 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.817 -3.233 5.628 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.242 -3.266 6.647 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.506 -2.657 4.405 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.918 -2.134 3.878 1.00 0.00 H new ATOM 60 N ILE A 5 4.112 -5.373 7.239 1.00 0.00 N ATOM 61 CA ILE A 5 3.764 -6.223 8.370 1.00 0.00 C ATOM 62 C ILE A 5 2.509 -7.040 8.079 1.00 0.00 C ATOM 63 O ILE A 5 1.564 -6.547 7.463 1.00 0.00 O ATOM 64 CB ILE A 5 3.539 -5.395 9.649 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.451 -6.313 10.869 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.277 -4.554 9.519 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.740 -6.398 11.655 1.00 0.00 C ATOM 0 H ILE A 5 3.685 -4.447 7.260 1.00 0.00 H new ATOM 0 HA ILE A 5 4.605 -6.898 8.527 1.00 0.00 H new ATOM 0 HB ILE A 5 4.388 -4.724 9.784 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.657 -5.956 11.526 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.168 -7.313 10.541 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.131 -3.974 10.430 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.377 -3.877 8.670 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.419 -5.208 9.363 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.604 -7.066 12.506 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.532 -6.784 11.014 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.014 -5.406 12.013 1.00 0.00 H new ATOM 79 N PHE A 6 2.506 -8.290 8.529 1.00 0.00 N ATOM 80 CA PHE A 6 1.367 -9.176 8.318 1.00 0.00 C ATOM 81 C PHE A 6 1.011 -9.260 6.836 1.00 0.00 C ATOM 82 O PHE A 6 -0.096 -9.659 6.473 1.00 0.00 O ATOM 83 CB PHE A 6 0.158 -8.685 9.117 1.00 0.00 C ATOM 84 CG PHE A 6 0.426 -8.553 10.589 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.703 -9.671 11.359 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.400 -7.311 11.202 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.950 -9.553 12.714 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.647 -7.187 12.557 1.00 0.00 C ATOM 89 CZ PHE A 6 0.921 -8.309 13.314 1.00 0.00 C ATOM 0 H PHE A 6 3.280 -8.713 9.042 1.00 0.00 H new ATOM 0 HA PHE A 6 1.643 -10.172 8.665 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.158 -7.718 8.725 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.671 -9.376 8.967 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.726 -10.646 10.895 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.185 -6.430 10.615 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.165 -10.432 13.303 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.626 -6.213 13.023 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.112 -8.214 14.373 1.00 0.00 H new ATOM 99 N LYS A 7 1.958 -8.882 5.984 1.00 0.00 N ATOM 100 CA LYS A 7 1.747 -8.915 4.542 1.00 0.00 C ATOM 101 C LYS A 7 2.407 -10.144 3.923 1.00 0.00 C ATOM 102 O LYS A 7 3.582 -10.417 4.166 1.00 0.00 O ATOM 103 CB LYS A 7 2.304 -7.644 3.895 1.00 0.00 C ATOM 104 CG LYS A 7 1.728 -6.364 4.475 1.00 0.00 C ATOM 105 CD LYS A 7 0.260 -6.526 4.834 1.00 0.00 C ATOM 106 CE LYS A 7 -0.388 -5.186 5.146 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.396 -4.284 3.961 1.00 0.00 N ATOM 0 H LYS A 7 2.879 -8.549 6.268 1.00 0.00 H new ATOM 0 HA LYS A 7 0.674 -8.969 4.358 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.388 -7.631 4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.100 -7.672 2.825 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.292 -6.080 5.364 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.840 -5.554 3.754 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.267 -7.003 4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.166 -7.187 5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.411 -5.348 5.486 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.148 -4.705 5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.117 -3.546 4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.539 -3.840 3.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.615 -4.835 3.107 1.00 0.00 H new ATOM 121 N ALA A 8 1.643 -10.880 3.123 1.00 0.00 N ATOM 122 CA ALA A 8 2.155 -12.077 2.467 1.00 0.00 C ATOM 123 C ALA A 8 3.257 -11.729 1.471 1.00 0.00 C ATOM 124 O ALA A 8 3.168 -10.731 0.755 1.00 0.00 O ATOM 125 CB ALA A 8 1.026 -12.820 1.769 1.00 0.00 C ATOM 0 H ALA A 8 0.667 -10.669 2.913 1.00 0.00 H new ATOM 0 HA ALA A 8 2.584 -12.725 3.232 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.423 -13.712 1.283 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.274 -13.110 2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.571 -12.171 1.020 1.00 0.00 H new ATOM 131 N CYS A 9 4.295 -12.557 1.431 1.00 0.00 N ATOM 132 CA CYS A 9 5.415 -12.337 0.524 1.00 0.00 C ATOM 133 C CYS A 9 5.417 -13.371 -0.598 1.00 0.00 C ATOM 134 O CYS A 9 5.267 -14.568 -0.354 1.00 0.00 O ATOM 135 CB CYS A 9 6.738 -12.397 1.290 1.00 0.00 C ATOM 136 SG CYS A 9 6.972 -13.927 2.250 1.00 0.00 S ATOM 0 H CYS A 9 4.384 -13.387 2.017 1.00 0.00 H new ATOM 0 HA CYS A 9 5.303 -11.347 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.560 -12.296 0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.793 -11.544 1.967 1.00 0.00 H new ATOM 141 N ASN A 10 5.588 -12.900 -1.829 1.00 0.00 N ATOM 142 CA ASN A 10 5.609 -13.783 -2.990 1.00 0.00 C ATOM 143 C ASN A 10 6.873 -14.637 -3.000 1.00 0.00 C ATOM 144 O ASN A 10 7.927 -14.236 -2.506 1.00 0.00 O ATOM 145 CB ASN A 10 5.522 -12.966 -4.280 1.00 0.00 C ATOM 146 CG ASN A 10 6.520 -11.824 -4.310 1.00 0.00 C ATOM 147 OD1 ASN A 10 7.647 -11.958 -3.833 1.00 0.00 O ATOM 148 ND2 ASN A 10 6.110 -10.694 -4.873 1.00 0.00 N ATOM 0 H ASN A 10 5.714 -11.912 -2.048 1.00 0.00 H new ATOM 0 HA ASN A 10 4.745 -14.444 -2.928 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.697 -13.621 -5.134 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.513 -12.566 -4.386 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.738 -9.892 -4.923 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.167 -10.628 -5.256 1.00 0.00 H new ATOM 206 N GLN A 15 11.504 -10.939 -0.655 1.00 0.00 N ATOM 207 CA GLN A 15 12.190 -9.854 0.036 1.00 0.00 C ATOM 208 C GLN A 15 11.193 -8.821 0.552 1.00 0.00 C ATOM 209 O GLN A 15 10.639 -8.038 -0.221 1.00 0.00 O ATOM 210 CB GLN A 15 13.200 -9.184 -0.897 1.00 0.00 C ATOM 211 CG GLN A 15 12.604 -8.747 -2.225 1.00 0.00 C ATOM 212 CD GLN A 15 12.569 -7.240 -2.383 1.00 0.00 C ATOM 213 OE1 GLN A 15 13.459 -6.534 -1.907 1.00 0.00 O ATOM 214 NE2 GLN A 15 11.538 -6.738 -3.052 1.00 0.00 N ATOM 0 HA GLN A 15 12.720 -10.278 0.889 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.625 -8.315 -0.395 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.021 -9.875 -1.087 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.185 -9.180 -3.039 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.591 -9.141 -2.311 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.823 -7.360 -3.429 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.461 -5.730 -3.189 1.00 0.00 H new ATOM 223 N CYS A 16 10.969 -8.824 1.861 1.00 0.00 N ATOM 224 CA CYS A 16 10.038 -7.889 2.481 1.00 0.00 C ATOM 225 C CYS A 16 10.470 -6.447 2.232 1.00 0.00 C ATOM 226 O CYS A 16 11.660 -6.157 2.099 1.00 0.00 O ATOM 227 CB CYS A 16 9.943 -8.152 3.985 1.00 0.00 C ATOM 228 SG CYS A 16 8.271 -7.930 4.674 1.00 0.00 S ATOM 0 H CYS A 16 11.420 -9.464 2.514 1.00 0.00 H new ATOM 0 HA CYS A 16 9.057 -8.039 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.275 -9.170 4.187 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.630 -7.484 4.504 1.00 0.00 H new ATOM 233 N CYS A 17 9.496 -5.545 2.171 1.00 0.00 N ATOM 234 CA CYS A 17 9.773 -4.133 1.938 1.00 0.00 C ATOM 235 C CYS A 17 10.857 -3.628 2.887 1.00 0.00 C ATOM 236 O CYS A 17 10.998 -4.122 4.005 1.00 0.00 O ATOM 237 CB CYS A 17 8.499 -3.305 2.115 1.00 0.00 C ATOM 238 SG CYS A 17 8.428 -1.816 1.068 1.00 0.00 S ATOM 0 H CYS A 17 8.507 -5.768 2.280 1.00 0.00 H new ATOM 0 HA CYS A 17 10.130 -4.023 0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.636 -3.933 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.415 -3.006 3.160 1.00 0.00 H new ATOM 243 N LYS A 18 11.620 -2.641 2.431 1.00 0.00 N ATOM 244 CA LYS A 18 12.691 -2.066 3.238 1.00 0.00 C ATOM 245 C LYS A 18 12.169 -0.918 4.096 1.00 0.00 C ATOM 246 O LYS A 18 12.811 0.126 4.209 1.00 0.00 O ATOM 247 CB LYS A 18 13.825 -1.570 2.338 1.00 0.00 C ATOM 248 CG LYS A 18 14.443 -2.661 1.481 1.00 0.00 C ATOM 249 CD LYS A 18 15.222 -3.658 2.323 1.00 0.00 C ATOM 250 CE LYS A 18 16.294 -4.361 1.504 1.00 0.00 C ATOM 251 NZ LYS A 18 17.421 -4.833 2.355 1.00 0.00 N ATOM 0 H LYS A 18 11.517 -2.222 1.507 1.00 0.00 H new ATOM 0 HA LYS A 18 13.073 -2.845 3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.444 -0.782 1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.602 -1.124 2.959 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.658 -3.182 0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 18 15.106 -2.212 0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.685 -3.142 3.164 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.538 -4.397 2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.853 -5.210 0.981 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.674 -3.680 0.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 18.131 -5.307 1.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 17.858 -4.020 2.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 17.063 -5.502 3.066 1.00 0.00 H new ATOM 265 N SER A 19 11.003 -1.119 4.700 1.00 0.00 N ATOM 266 CA SER A 19 10.394 -0.100 5.547 1.00 0.00 C ATOM 267 C SER A 19 10.427 -0.520 7.013 1.00 0.00 C ATOM 268 O SER A 19 10.052 0.248 7.899 1.00 0.00 O ATOM 269 CB SER A 19 8.951 0.160 5.112 1.00 0.00 C ATOM 270 OG SER A 19 8.362 -1.012 4.574 1.00 0.00 O ATOM 0 H SER A 19 10.460 -1.979 4.619 1.00 0.00 H new ATOM 0 HA SER A 19 10.970 0.819 5.437 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.367 0.506 5.965 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.930 0.956 4.368 1.00 0.00 H new ATOM 0 HG SER A 19 7.813 -0.775 3.797 1.00 0.00 H new ATOM 276 N SER A 20 10.880 -1.745 7.261 1.00 0.00 N ATOM 277 CA SER A 20 10.960 -2.270 8.619 1.00 0.00 C ATOM 278 C SER A 20 11.633 -3.639 8.633 1.00 0.00 C ATOM 279 O SER A 20 11.544 -4.399 7.668 1.00 0.00 O ATOM 280 CB SER A 20 9.562 -2.371 9.232 1.00 0.00 C ATOM 281 OG SER A 20 9.505 -1.708 10.483 1.00 0.00 O ATOM 0 H SER A 20 11.197 -2.392 6.539 1.00 0.00 H new ATOM 0 HA SER A 20 11.561 -1.582 9.213 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.831 -1.934 8.552 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.292 -3.419 9.360 1.00 0.00 H new ATOM 0 HG SER A 20 8.601 -1.785 10.853 1.00 0.00 H new ATOM 287 N LYS A 21 12.308 -3.948 9.735 1.00 0.00 N ATOM 288 CA LYS A 21 12.997 -5.225 9.879 1.00 0.00 C ATOM 289 C LYS A 21 11.998 -6.370 10.012 1.00 0.00 C ATOM 290 O LYS A 21 11.660 -6.787 11.121 1.00 0.00 O ATOM 291 CB LYS A 21 13.920 -5.196 11.099 1.00 0.00 C ATOM 292 CG LYS A 21 15.313 -4.672 10.795 1.00 0.00 C ATOM 293 CD LYS A 21 16.072 -4.334 12.067 1.00 0.00 C ATOM 294 CE LYS A 21 17.158 -3.301 11.811 1.00 0.00 C ATOM 295 NZ LYS A 21 18.331 -3.892 11.108 1.00 0.00 N ATOM 0 H LYS A 21 12.393 -3.331 10.542 1.00 0.00 H new ATOM 0 HA LYS A 21 13.595 -5.389 8.983 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.468 -4.574 11.872 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.001 -6.203 11.507 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.868 -5.419 10.227 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.240 -3.784 10.167 1.00 0.00 H new ATOM 0 HD2 LYS A 21 15.377 -3.955 12.816 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.519 -5.240 12.476 1.00 0.00 H new ATOM 0 HE2 LYS A 21 16.750 -2.485 11.214 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.481 -2.871 12.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.049 -3.156 10.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.736 -4.654 11.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 18.028 -4.279 10.192 1.00 0.00 H new ATOM 309 N LEU A 22 11.530 -6.876 8.876 1.00 0.00 N ATOM 310 CA LEU A 22 10.570 -7.974 8.866 1.00 0.00 C ATOM 311 C LEU A 22 11.108 -9.160 8.070 1.00 0.00 C ATOM 312 O LEU A 22 11.865 -8.987 7.115 1.00 0.00 O ATOM 313 CB LEU A 22 9.239 -7.510 8.272 1.00 0.00 C ATOM 314 CG LEU A 22 8.535 -6.372 9.013 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.409 -5.800 8.166 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.003 -6.857 10.353 1.00 0.00 C ATOM 0 H LEU A 22 11.800 -6.543 7.950 1.00 0.00 H new ATOM 0 HA LEU A 22 10.410 -8.292 9.896 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.413 -7.194 7.243 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.563 -8.365 8.233 1.00 0.00 H new ATOM 0 HG LEU A 22 9.261 -5.580 9.198 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.920 -4.992 8.709 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.816 -5.415 7.231 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.683 -6.583 7.949 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.505 -6.034 10.866 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.292 -7.667 10.191 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.830 -7.218 10.964 1.00 0.00 H new ATOM 328 N VAL A 23 10.711 -10.363 8.470 1.00 0.00 N ATOM 329 CA VAL A 23 11.150 -11.578 7.793 1.00 0.00 C ATOM 330 C VAL A 23 9.980 -12.523 7.545 1.00 0.00 C ATOM 331 O VAL A 23 9.033 -12.575 8.330 1.00 0.00 O ATOM 332 CB VAL A 23 12.228 -12.316 8.608 1.00 0.00 C ATOM 333 CG1 VAL A 23 12.930 -13.355 7.747 1.00 0.00 C ATOM 334 CG2 VAL A 23 13.228 -11.327 9.187 1.00 0.00 C ATOM 0 H VAL A 23 10.086 -10.523 9.260 1.00 0.00 H new ATOM 0 HA VAL A 23 11.574 -11.272 6.837 1.00 0.00 H new ATOM 0 HB VAL A 23 11.743 -12.833 9.436 1.00 0.00 H new ATOM 0 HG11 VAL A 23 13.688 -13.866 8.340 1.00 0.00 H new ATOM 0 HG12 VAL A 23 12.201 -14.081 7.386 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.404 -12.863 6.897 1.00 0.00 H new ATOM 0 HG21 VAL A 23 13.983 -11.866 9.760 1.00 0.00 H new ATOM 0 HG22 VAL A 23 13.710 -10.780 8.377 1.00 0.00 H new ATOM 0 HG23 VAL A 23 12.709 -10.625 9.840 1.00 0.00 H new ATOM 344 N CYS A 24 10.051 -13.269 6.448 1.00 0.00 N ATOM 345 CA CYS A 24 8.998 -14.213 6.095 1.00 0.00 C ATOM 346 C CYS A 24 9.584 -15.461 5.441 1.00 0.00 C ATOM 347 O CYS A 24 8.887 -16.188 4.732 1.00 0.00 O ATOM 348 CB CYS A 24 7.989 -13.555 5.151 1.00 0.00 C ATOM 349 SG CYS A 24 8.596 -13.340 3.447 1.00 0.00 S ATOM 0 H CYS A 24 10.828 -13.238 5.788 1.00 0.00 H new ATOM 0 HA CYS A 24 8.488 -14.509 7.011 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.081 -14.158 5.129 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.714 -12.580 5.553 1.00 0.00 H new ATOM 354 N SER A 25 10.868 -15.703 5.684 1.00 0.00 N ATOM 355 CA SER A 25 11.548 -16.861 5.117 1.00 0.00 C ATOM 356 C SER A 25 10.989 -18.158 5.695 1.00 0.00 C ATOM 357 O SER A 25 10.251 -18.881 5.027 1.00 0.00 O ATOM 358 CB SER A 25 13.052 -16.777 5.385 1.00 0.00 C ATOM 359 OG SER A 25 13.313 -16.216 6.660 1.00 0.00 O ATOM 0 H SER A 25 11.458 -15.112 6.270 1.00 0.00 H new ATOM 0 HA SER A 25 11.377 -16.860 4.041 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.491 -17.773 5.326 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.529 -16.172 4.614 1.00 0.00 H new ATOM 0 HG SER A 25 14.281 -16.175 6.807 1.00 0.00 H new ATOM 365 N ARG A 26 11.347 -18.445 6.943 1.00 0.00 N ATOM 366 CA ARG A 26 10.883 -19.654 7.612 1.00 0.00 C ATOM 367 C ARG A 26 9.651 -19.365 8.464 1.00 0.00 C ATOM 368 O ARG A 26 8.895 -20.273 8.810 1.00 0.00 O ATOM 369 CB ARG A 26 11.995 -20.238 8.486 1.00 0.00 C ATOM 370 CG ARG A 26 12.650 -19.216 9.401 1.00 0.00 C ATOM 371 CD ARG A 26 13.642 -19.872 10.348 1.00 0.00 C ATOM 372 NE ARG A 26 14.604 -20.711 9.639 1.00 0.00 N ATOM 373 CZ ARG A 26 15.570 -20.228 8.866 1.00 0.00 C ATOM 374 NH1 ARG A 26 15.702 -18.918 8.704 1.00 0.00 N ATOM 375 NH2 ARG A 26 16.407 -21.055 8.253 1.00 0.00 N ATOM 0 H ARG A 26 11.957 -17.856 7.511 1.00 0.00 H new ATOM 0 HA ARG A 26 10.612 -20.381 6.847 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.583 -21.045 9.092 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.757 -20.679 7.843 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.161 -18.463 8.801 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.884 -18.698 9.977 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.175 -19.101 10.905 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.102 -20.476 11.077 1.00 0.00 H new ATOM 0 HE ARG A 26 14.530 -21.723 9.743 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.061 -18.279 9.174 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.445 -18.550 8.110 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.309 -22.063 8.375 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.148 -20.683 7.660 1.00 0.00 H new ATOM 389 N LYS A 27 9.454 -18.094 8.799 1.00 0.00 N ATOM 390 CA LYS A 27 8.314 -17.684 9.609 1.00 0.00 C ATOM 391 C LYS A 27 7.005 -17.897 8.855 1.00 0.00 C ATOM 392 O LYS A 27 6.973 -18.569 7.824 1.00 0.00 O ATOM 393 CB LYS A 27 8.450 -16.213 10.010 1.00 0.00 C ATOM 394 CG LYS A 27 9.803 -15.868 10.608 1.00 0.00 C ATOM 395 CD LYS A 27 9.959 -16.446 12.004 1.00 0.00 C ATOM 396 CE LYS A 27 11.188 -15.887 12.704 1.00 0.00 C ATOM 397 NZ LYS A 27 12.444 -16.509 12.202 1.00 0.00 N ATOM 0 H LYS A 27 10.070 -17.330 8.521 1.00 0.00 H new ATOM 0 HA LYS A 27 8.299 -18.300 10.508 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.280 -15.589 9.133 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.670 -15.968 10.731 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.595 -16.251 9.964 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.919 -14.785 10.647 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.070 -16.222 12.593 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.036 -17.532 11.943 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.232 -14.808 12.554 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.103 -16.056 13.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.258 -16.101 12.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.414 -17.535 12.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.539 -16.326 11.183 1.00 0.00 H new ATOM 411 N THR A 28 5.927 -17.319 9.375 1.00 0.00 N ATOM 412 CA THR A 28 4.616 -17.445 8.750 1.00 0.00 C ATOM 413 C THR A 28 4.626 -16.887 7.332 1.00 0.00 C ATOM 414 O THR A 28 5.569 -16.205 6.930 1.00 0.00 O ATOM 415 CB THR A 28 3.532 -16.719 9.568 1.00 0.00 C ATOM 416 OG1 THR A 28 4.098 -15.586 10.236 1.00 0.00 O ATOM 417 CG2 THR A 28 2.906 -17.656 10.591 1.00 0.00 C ATOM 0 H THR A 28 5.936 -16.759 10.227 1.00 0.00 H new ATOM 0 HA THR A 28 4.383 -18.509 8.716 1.00 0.00 H new ATOM 0 HB THR A 28 2.754 -16.385 8.881 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.399 -14.919 10.399 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.143 -17.120 11.156 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.450 -18.502 10.078 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.676 -18.017 11.273 1.00 0.00 H new ATOM 425 N ARG A 29 3.571 -17.179 6.578 1.00 0.00 N ATOM 426 CA ARG A 29 3.460 -16.706 5.204 1.00 0.00 C ATOM 427 C ARG A 29 3.488 -15.181 5.150 1.00 0.00 C ATOM 428 O ARG A 29 3.770 -14.592 4.106 1.00 0.00 O ATOM 429 CB ARG A 29 2.170 -17.225 4.566 1.00 0.00 C ATOM 430 CG ARG A 29 2.312 -18.604 3.942 1.00 0.00 C ATOM 431 CD ARG A 29 1.035 -19.029 3.234 1.00 0.00 C ATOM 432 NE ARG A 29 0.990 -18.556 1.854 1.00 0.00 N ATOM 433 CZ ARG A 29 1.775 -19.025 0.890 1.00 0.00 C ATOM 434 NH1 ARG A 29 2.660 -19.976 1.156 1.00 0.00 N ATOM 435 NH2 ARG A 29 1.675 -18.543 -0.342 1.00 0.00 N ATOM 0 H ARG A 29 2.781 -17.741 6.896 1.00 0.00 H new ATOM 0 HA ARG A 29 4.314 -17.089 4.645 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.387 -17.257 5.324 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.844 -16.521 3.801 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.139 -18.600 3.232 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.560 -19.331 4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.958 -20.116 3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.173 -18.642 3.778 1.00 0.00 H new ATOM 0 HE ARG A 29 0.319 -17.825 1.617 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.739 -20.349 2.102 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.262 -20.335 0.415 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.995 -17.812 -0.550 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.278 -18.904 -1.081 1.00 0.00 H new ATOM 449 N TRP A 30 3.194 -14.549 6.280 1.00 0.00 N ATOM 450 CA TRP A 30 3.185 -13.093 6.362 1.00 0.00 C ATOM 451 C TRP A 30 4.430 -12.580 7.077 1.00 0.00 C ATOM 452 O TRP A 30 4.920 -13.205 8.018 1.00 0.00 O ATOM 453 CB TRP A 30 1.929 -12.610 7.088 1.00 0.00 C ATOM 454 CG TRP A 30 1.787 -13.175 8.469 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.289 -12.651 9.626 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.099 -14.376 8.837 1.00 0.00 C ATOM 457 NE1 TRP A 30 1.955 -13.453 10.690 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.224 -14.517 10.233 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.387 -15.344 8.123 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.664 -15.588 10.925 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.167 -16.406 8.812 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.027 -16.521 10.201 1.00 0.00 C ATOM 0 H TRP A 30 2.959 -15.022 7.153 1.00 0.00 H new ATOM 0 HA TRP A 30 3.183 -12.697 5.346 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.949 -11.522 7.149 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.052 -12.881 6.500 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.864 -11.740 9.694 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.210 -13.283 11.663 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.272 -15.263 7.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.771 -15.679 11.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.718 -17.161 8.270 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.473 -17.362 10.710 1.00 0.00 H new ATOM 473 N CYS A 31 4.939 -11.438 6.625 1.00 0.00 N ATOM 474 CA CYS A 31 6.127 -10.841 7.221 1.00 0.00 C ATOM 475 C CYS A 31 5.897 -10.529 8.697 1.00 0.00 C ATOM 476 O CYS A 31 4.895 -9.916 9.065 1.00 0.00 O ATOM 477 CB CYS A 31 6.512 -9.563 6.473 1.00 0.00 C ATOM 478 SG CYS A 31 7.719 -9.821 5.133 1.00 0.00 S ATOM 0 H CYS A 31 4.546 -10.908 5.847 1.00 0.00 H new ATOM 0 HA CYS A 31 6.942 -11.560 7.142 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.611 -9.114 6.055 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.923 -8.848 7.185 1.00 0.00 H new ATOM 483 N LYS A 32 6.833 -10.956 9.539 1.00 0.00 N ATOM 484 CA LYS A 32 6.735 -10.723 10.975 1.00 0.00 C ATOM 485 C LYS A 32 8.025 -10.116 11.516 1.00 0.00 C ATOM 486 O LYS A 32 9.109 -10.367 10.990 1.00 0.00 O ATOM 487 CB LYS A 32 6.428 -12.032 11.706 1.00 0.00 C ATOM 488 CG LYS A 32 4.982 -12.478 11.574 1.00 0.00 C ATOM 489 CD LYS A 32 4.138 -11.984 12.737 1.00 0.00 C ATOM 490 CE LYS A 32 4.049 -13.026 13.842 1.00 0.00 C ATOM 491 NZ LYS A 32 5.153 -12.881 14.831 1.00 0.00 N ATOM 0 H LYS A 32 7.668 -11.466 9.251 1.00 0.00 H new ATOM 0 HA LYS A 32 5.922 -10.019 11.149 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.078 -12.816 11.318 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.668 -11.913 12.763 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.569 -12.103 10.638 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.939 -13.566 11.528 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.568 -11.065 13.136 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.136 -11.740 12.383 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.090 -12.934 14.352 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.082 -14.024 13.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.949 -13.465 15.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.047 -13.192 14.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.234 -11.884 15.117 1.00 0.00 H new ATOM 505 N TYR A 33 7.901 -9.318 12.571 1.00 0.00 N ATOM 506 CA TYR A 33 9.057 -8.675 13.183 1.00 0.00 C ATOM 507 C TYR A 33 9.937 -9.699 13.894 1.00 0.00 C ATOM 508 O TYR A 33 9.450 -10.717 14.385 1.00 0.00 O ATOM 509 CB TYR A 33 8.605 -7.600 14.173 1.00 0.00 C ATOM 510 CG TYR A 33 7.554 -8.079 15.149 1.00 0.00 C ATOM 511 CD1 TYR A 33 7.860 -9.024 16.121 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.255 -7.588 15.099 1.00 0.00 C ATOM 513 CE1 TYR A 33 6.904 -9.465 17.015 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.293 -8.023 15.990 1.00 0.00 C ATOM 515 CZ TYR A 33 5.622 -8.961 16.945 1.00 0.00 C ATOM 516 OH TYR A 33 4.665 -9.398 17.833 1.00 0.00 O ATOM 0 H TYR A 33 7.011 -9.101 13.020 1.00 0.00 H new ATOM 0 HA TYR A 33 9.642 -8.207 12.391 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.471 -7.244 14.731 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.212 -6.749 13.617 1.00 0.00 H new ATOM 0 HD1 TYR A 33 8.863 -9.420 16.178 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.993 -6.854 14.351 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.159 -10.200 17.764 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.288 -7.630 15.939 1.00 0.00 H new ATOM 0 HH TYR A 33 3.816 -8.944 17.649 1.00 0.00 H new