USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 207 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 10 GLN : amide:sc= 0.906 K(o=0.52,f=-0.55) USER MOD Set 1.2: A 24 ASN : amide:sc= -0.385 K(o=0.52,f=-2.4!) USER MOD Single : A 1 CYS N :NH3+ -143:sc= 0.0995 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.104 K(o=-0.1,f=-2.4!) USER MOD Single : A 6 GLN : amide:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= -0.0328 (180deg=-0.284) USER MOD Single : A 11 HIS : no HD1:sc= -0.486 X(o=-0.49,f=-0.066) USER MOD Single : A 17 SER OG : rot -171:sc= 1.23 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.02 K(o=1,f=-5.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.918 9.874 3.952 1.00 0.00 N ATOM 2 CA CYS A 1 -4.630 8.660 3.113 1.00 0.00 C ATOM 3 C CYS A 1 -3.213 8.174 3.378 1.00 0.00 C ATOM 4 O CYS A 1 -2.653 8.480 4.429 1.00 0.00 O ATOM 5 CB CYS A 1 -4.894 9.015 1.602 1.00 0.00 C ATOM 6 SG CYS A 1 -3.812 10.296 0.852 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.906 9.845 4.277 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.283 9.885 4.776 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.765 10.732 3.385 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.292 7.835 3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.795 8.101 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.928 9.345 1.506 1.00 0.00 H new ATOM 13 N ARG A 2 -2.598 7.439 2.412 1.00 0.00 N ATOM 14 CA ARG A 2 -1.205 7.016 2.470 1.00 0.00 C ATOM 15 C ARG A 2 -0.696 6.960 1.051 1.00 0.00 C ATOM 16 O ARG A 2 -1.411 6.530 0.151 1.00 0.00 O ATOM 17 CB ARG A 2 -0.938 5.711 3.295 1.00 0.00 C ATOM 18 CG ARG A 2 0.331 5.734 4.172 1.00 0.00 C ATOM 19 CD ARG A 2 0.265 6.550 5.490 1.00 0.00 C ATOM 20 NE ARG A 2 -0.031 8.000 5.180 1.00 0.00 N ATOM 21 CZ ARG A 2 0.881 8.933 4.848 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.151 8.639 4.625 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.557 10.209 4.660 1.00 0.00 N ATOM 0 H ARG A 2 -3.078 7.129 1.567 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.638 7.749 3.044 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.799 5.523 3.936 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.867 4.872 2.603 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.587 4.705 4.424 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.150 6.128 3.571 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.508 6.143 6.142 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.210 6.469 6.027 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.006 8.297 5.226 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.472 7.674 4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.809 9.377 4.376 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.412 10.510 4.767 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.277 10.886 4.409 1.00 0.00 H new ATOM 37 N ILE A 3 0.537 7.459 0.804 1.00 0.00 N ATOM 38 CA ILE A 3 1.111 7.637 -0.527 1.00 0.00 C ATOM 39 C ILE A 3 1.842 6.402 -1.090 1.00 0.00 C ATOM 40 O ILE A 3 2.074 5.441 -0.351 1.00 0.00 O ATOM 41 CB ILE A 3 1.933 8.930 -0.563 1.00 0.00 C ATOM 42 CG1 ILE A 3 3.203 8.915 0.323 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.958 10.074 -0.202 1.00 0.00 C ATOM 44 CD1 ILE A 3 4.039 10.195 0.159 1.00 0.00 C ATOM 0 H ILE A 3 1.167 7.753 1.551 1.00 0.00 H new ATOM 0 HA ILE A 3 0.283 7.743 -1.228 1.00 0.00 H new ATOM 0 HB ILE A 3 2.350 9.066 -1.561 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.914 8.803 1.368 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.813 8.049 0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.492 11.024 -0.212 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.148 10.105 -0.931 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.545 9.900 0.792 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.919 10.139 0.799 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.352 10.294 -0.880 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.439 11.060 0.441 1.00 0.00 H new ATOM 71 N ASN A 5 4.476 3.474 -2.447 1.00 0.00 N ATOM 72 CA ASN A 5 5.731 2.860 -1.995 1.00 0.00 C ATOM 73 C ASN A 5 6.117 3.035 -0.532 1.00 0.00 C ATOM 74 O ASN A 5 7.204 2.630 -0.128 1.00 0.00 O ATOM 75 CB ASN A 5 6.950 3.128 -2.931 1.00 0.00 C ATOM 76 CG ASN A 5 6.643 2.480 -4.267 1.00 0.00 C ATOM 77 OD1 ASN A 5 5.978 1.456 -4.369 1.00 0.00 O ATOM 78 ND2 ASN A 5 7.147 3.060 -5.369 1.00 0.00 N ATOM 0 HA ASN A 5 5.462 1.807 -2.074 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.114 4.199 -3.052 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.862 2.712 -2.503 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.975 2.648 -6.286 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.701 3.913 -5.289 1.00 0.00 H new ATOM 85 N GLN A 6 5.204 3.590 0.309 1.00 0.00 N ATOM 86 CA GLN A 6 5.344 3.686 1.758 1.00 0.00 C ATOM 87 C GLN A 6 4.513 2.526 2.302 1.00 0.00 C ATOM 88 O GLN A 6 3.402 2.263 1.845 1.00 0.00 O ATOM 89 CB GLN A 6 4.996 5.095 2.313 1.00 0.00 C ATOM 90 CG GLN A 6 5.982 6.158 1.741 1.00 0.00 C ATOM 91 CD GLN A 6 6.114 7.425 2.591 1.00 0.00 C ATOM 92 OE1 GLN A 6 7.153 8.076 2.608 1.00 0.00 O ATOM 93 NE2 GLN A 6 5.070 7.805 3.349 1.00 0.00 N ATOM 0 H GLN A 6 4.329 3.991 -0.029 1.00 0.00 H new ATOM 0 HA GLN A 6 6.377 3.589 2.092 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.972 5.357 2.045 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.049 5.088 3.402 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.967 5.702 1.636 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.653 6.440 0.741 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.206 7.264 3.335 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.143 8.635 3.938 1.00 0.00 H new ATOM 102 N LYS A 7 5.120 1.716 3.201 1.00 0.00 N ATOM 103 CA LYS A 7 4.695 0.371 3.580 1.00 0.00 C ATOM 104 C LYS A 7 3.286 0.106 4.142 1.00 0.00 C ATOM 105 O LYS A 7 2.846 0.747 5.090 1.00 0.00 O ATOM 106 CB LYS A 7 5.834 -0.291 4.410 1.00 0.00 C ATOM 107 CG LYS A 7 6.955 -0.926 3.546 1.00 0.00 C ATOM 108 CD LYS A 7 7.702 0.007 2.563 1.00 0.00 C ATOM 109 CE LYS A 7 8.932 -0.633 1.905 1.00 0.00 C ATOM 110 NZ LYS A 7 9.958 -0.966 2.921 1.00 0.00 N ATOM 0 H LYS A 7 5.960 2.009 3.700 1.00 0.00 H new ATOM 0 HA LYS A 7 4.533 -0.116 2.619 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.275 0.460 5.066 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.403 -1.060 5.051 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.691 -1.368 4.218 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.518 -1.742 2.971 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.010 0.325 1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.014 0.905 3.097 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.636 -1.536 1.371 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.352 0.050 1.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.869 -1.139 2.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.057 -0.173 3.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.669 -1.820 3.440 1.00 0.00 H new ATOM 124 N CYS A 8 2.550 -0.861 3.525 1.00 0.00 N ATOM 125 CA CYS A 8 1.180 -1.254 3.842 1.00 0.00 C ATOM 126 C CYS A 8 1.065 -2.684 4.349 1.00 0.00 C ATOM 127 O CYS A 8 2.018 -3.290 4.833 1.00 0.00 O ATOM 128 CB CYS A 8 0.172 -0.937 2.666 1.00 0.00 C ATOM 129 SG CYS A 8 0.250 -1.984 1.150 1.00 0.00 S ATOM 0 H CYS A 8 2.934 -1.407 2.753 1.00 0.00 H new ATOM 0 HA CYS A 8 0.879 -0.626 4.681 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.840 -1.005 3.066 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.327 0.099 2.364 1.00 0.00 H new ATOM 134 N PHE A 9 -0.180 -3.188 4.266 1.00 0.00 N ATOM 135 CA PHE A 9 -0.687 -4.436 4.750 1.00 0.00 C ATOM 136 C PHE A 9 -1.853 -4.703 3.810 1.00 0.00 C ATOM 137 O PHE A 9 -2.546 -3.767 3.406 1.00 0.00 O ATOM 138 CB PHE A 9 -1.217 -4.196 6.198 1.00 0.00 C ATOM 139 CG PHE A 9 -0.205 -4.556 7.255 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.036 -5.903 7.587 1.00 0.00 C ATOM 141 CD2 PHE A 9 0.455 -3.551 7.992 1.00 0.00 C ATOM 142 CE1 PHE A 9 0.909 -6.239 8.635 1.00 0.00 C ATOM 143 CE2 PHE A 9 1.324 -3.880 9.045 1.00 0.00 C ATOM 144 CZ PHE A 9 1.546 -5.227 9.369 1.00 0.00 C ATOM 0 H PHE A 9 -0.916 -2.654 3.804 1.00 0.00 H new ATOM 0 HA PHE A 9 0.035 -5.252 4.777 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.496 -3.148 6.309 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.122 -4.784 6.352 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.456 -6.687 7.030 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.290 -2.513 7.743 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.090 -7.276 8.876 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.819 -3.099 9.603 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.207 -5.485 10.183 1.00 0.00 H new ATOM 154 N GLN A 10 -2.138 -5.989 3.461 1.00 0.00 N ATOM 155 CA GLN A 10 -3.204 -6.412 2.539 1.00 0.00 C ATOM 156 C GLN A 10 -4.649 -6.240 3.033 1.00 0.00 C ATOM 157 O GLN A 10 -5.600 -6.379 2.270 1.00 0.00 O ATOM 158 CB GLN A 10 -3.006 -7.878 2.054 1.00 0.00 C ATOM 159 CG GLN A 10 -1.613 -8.234 1.507 1.00 0.00 C ATOM 160 CD GLN A 10 -1.117 -7.277 0.423 1.00 0.00 C ATOM 161 OE1 GLN A 10 -1.780 -6.848 -0.513 1.00 0.00 O ATOM 162 NE2 GLN A 10 0.182 -6.948 0.501 1.00 0.00 N ATOM 0 H GLN A 10 -1.608 -6.777 3.832 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.089 -5.709 1.714 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.228 -8.546 2.886 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.741 -8.083 1.276 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.899 -8.238 2.330 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.639 -9.246 1.102 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.751 -7.296 1.273 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.600 -6.350 -0.212 1.00 0.00 H new ATOM 171 N HIS A 11 -4.822 -5.899 4.337 1.00 0.00 N ATOM 172 CA HIS A 11 -6.086 -5.583 4.989 1.00 0.00 C ATOM 173 C HIS A 11 -6.362 -4.079 5.135 1.00 0.00 C ATOM 174 O HIS A 11 -7.374 -3.697 5.715 1.00 0.00 O ATOM 175 CB HIS A 11 -6.129 -6.218 6.419 1.00 0.00 C ATOM 176 CG HIS A 11 -5.038 -5.747 7.365 1.00 0.00 C ATOM 177 ND1 HIS A 11 -3.984 -6.530 7.787 1.00 0.00 N ATOM 178 CD2 HIS A 11 -4.867 -4.540 7.983 1.00 0.00 C ATOM 179 CE1 HIS A 11 -3.237 -5.771 8.629 1.00 0.00 C ATOM 180 NE2 HIS A 11 -3.732 -4.557 8.771 1.00 0.00 N ATOM 0 H HIS A 11 -4.033 -5.839 4.980 1.00 0.00 H new ATOM 0 HA HIS A 11 -6.854 -5.998 4.336 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.098 -5.999 6.868 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.061 -7.301 6.321 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.526 -3.692 7.871 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.343 -6.120 9.124 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.358 -3.796 9.339 1.00 0.00 H new ATOM 188 N LEU A 12 -5.481 -3.146 4.674 1.00 0.00 N ATOM 189 CA LEU A 12 -5.650 -1.715 4.926 1.00 0.00 C ATOM 190 C LEU A 12 -5.849 -0.939 3.633 1.00 0.00 C ATOM 191 O LEU A 12 -4.941 -0.741 2.827 1.00 0.00 O ATOM 192 CB LEU A 12 -4.463 -1.266 5.837 1.00 0.00 C ATOM 193 CG LEU A 12 -4.244 0.213 6.264 1.00 0.00 C ATOM 194 CD1 LEU A 12 -3.684 0.279 7.691 1.00 0.00 C ATOM 195 CD2 LEU A 12 -3.256 0.863 5.305 1.00 0.00 C ATOM 0 H LEU A 12 -4.651 -3.376 4.127 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.569 -1.492 5.468 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.540 -1.847 6.756 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.549 -1.583 5.335 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.198 0.739 6.236 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.536 1.321 7.976 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.387 -0.189 8.380 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.731 -0.248 7.732 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.096 1.901 5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.308 0.326 5.340 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.656 0.828 4.292 1.00 0.00 H new ATOM 207 N ASP A 13 -7.100 -0.441 3.410 1.00 0.00 N ATOM 208 CA ASP A 13 -7.569 0.306 2.237 1.00 0.00 C ATOM 209 C ASP A 13 -7.398 1.834 2.380 1.00 0.00 C ATOM 210 O ASP A 13 -8.070 2.649 1.746 1.00 0.00 O ATOM 211 CB ASP A 13 -9.077 -0.085 2.015 1.00 0.00 C ATOM 212 CG ASP A 13 -9.598 0.191 0.591 1.00 0.00 C ATOM 213 OD1 ASP A 13 -8.767 0.285 -0.353 1.00 0.00 O ATOM 214 OD2 ASP A 13 -10.848 0.233 0.437 1.00 0.00 O ATOM 0 H ASP A 13 -7.844 -0.566 4.097 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.961 0.039 1.373 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.202 -1.145 2.237 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.692 0.465 2.728 1.00 0.00 H new ATOM 219 N ASP A 14 -6.461 2.262 3.256 1.00 0.00 N ATOM 220 CA ASP A 14 -6.187 3.646 3.610 1.00 0.00 C ATOM 221 C ASP A 14 -4.941 4.189 2.909 1.00 0.00 C ATOM 222 O ASP A 14 -4.002 4.648 3.550 1.00 0.00 O ATOM 223 CB ASP A 14 -6.053 3.756 5.159 1.00 0.00 C ATOM 224 CG ASP A 14 -7.318 3.196 5.818 1.00 0.00 C ATOM 225 OD1 ASP A 14 -8.342 3.926 5.771 1.00 0.00 O ATOM 226 OD2 ASP A 14 -7.275 2.067 6.376 1.00 0.00 O ATOM 0 H ASP A 14 -5.854 1.609 3.751 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.020 4.261 3.269 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.177 3.204 5.500 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.908 4.796 5.450 1.00 0.00 H new ATOM 231 N CYS A 15 -4.949 4.150 1.553 1.00 0.00 N ATOM 232 CA CYS A 15 -3.915 4.614 0.634 1.00 0.00 C ATOM 233 C CYS A 15 -4.556 5.583 -0.351 1.00 0.00 C ATOM 234 O CYS A 15 -5.767 5.675 -0.462 1.00 0.00 O ATOM 235 CB CYS A 15 -3.157 3.465 -0.106 1.00 0.00 C ATOM 236 SG CYS A 15 -1.858 2.759 0.955 1.00 0.00 S ATOM 0 H CYS A 15 -5.746 3.761 1.049 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.144 5.113 1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.862 2.685 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.714 3.849 -1.025 1.00 0.00 H new ATOM 241 N CYS A 16 -3.737 6.389 -1.065 1.00 0.00 N ATOM 242 CA CYS A 16 -4.097 7.467 -2.001 1.00 0.00 C ATOM 243 C CYS A 16 -4.005 7.017 -3.465 1.00 0.00 C ATOM 244 O CYS A 16 -3.629 7.729 -4.395 1.00 0.00 O ATOM 245 CB CYS A 16 -3.206 8.700 -1.666 1.00 0.00 C ATOM 246 SG CYS A 16 -4.171 10.157 -1.147 1.00 0.00 S ATOM 0 H CYS A 16 -2.724 6.290 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.143 7.746 -1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.508 8.432 -0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.610 8.959 -2.541 1.00 0.00 H new ATOM 251 N SER A 17 -4.398 5.746 -3.620 1.00 0.00 N ATOM 252 CA SER A 17 -4.432 4.943 -4.829 1.00 0.00 C ATOM 253 C SER A 17 -5.458 3.856 -4.615 1.00 0.00 C ATOM 254 O SER A 17 -6.395 3.731 -5.399 1.00 0.00 O ATOM 255 CB SER A 17 -3.042 4.366 -5.228 1.00 0.00 C ATOM 256 OG SER A 17 -2.372 3.672 -4.161 1.00 0.00 O ATOM 0 H SER A 17 -4.731 5.211 -2.818 1.00 0.00 H new ATOM 0 HA SER A 17 -4.710 5.574 -5.673 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.170 3.684 -6.068 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.406 5.181 -5.574 1.00 0.00 H new ATOM 0 HG SER A 17 -1.457 3.455 -4.436 1.00 0.00 H new ATOM 262 N ARG A 18 -5.283 3.071 -3.523 1.00 0.00 N ATOM 263 CA ARG A 18 -6.181 2.024 -3.031 1.00 0.00 C ATOM 264 C ARG A 18 -5.965 0.643 -3.619 1.00 0.00 C ATOM 265 O ARG A 18 -6.892 -0.118 -3.888 1.00 0.00 O ATOM 266 CB ARG A 18 -7.687 2.423 -2.857 1.00 0.00 C ATOM 267 CG ARG A 18 -7.883 3.321 -1.616 1.00 0.00 C ATOM 268 CD ARG A 18 -9.126 4.190 -1.610 1.00 0.00 C ATOM 269 NE ARG A 18 -9.101 4.946 -0.301 1.00 0.00 N ATOM 270 CZ ARG A 18 -9.062 6.281 -0.206 1.00 0.00 C ATOM 271 NH1 ARG A 18 -9.328 7.120 -1.200 1.00 0.00 N ATOM 272 NH2 ARG A 18 -8.698 6.820 0.941 1.00 0.00 N ATOM 0 H ARG A 18 -4.456 3.167 -2.933 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.837 1.925 -2.002 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.033 2.947 -3.748 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.296 1.524 -2.760 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.906 2.684 -0.732 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.011 3.968 -1.520 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.126 4.876 -2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.027 3.582 -1.692 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.115 4.405 0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.585 6.758 -2.118 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.276 8.127 -1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.454 6.222 1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.660 7.835 1.039 1.00 0.00 H new ATOM 286 N LYS A 19 -4.674 0.279 -3.768 1.00 0.00 N ATOM 287 CA LYS A 19 -4.260 -1.069 -4.117 1.00 0.00 C ATOM 288 C LYS A 19 -2.863 -1.263 -3.540 1.00 0.00 C ATOM 289 O LYS A 19 -1.991 -0.406 -3.699 1.00 0.00 O ATOM 290 CB LYS A 19 -4.338 -1.374 -5.649 1.00 0.00 C ATOM 291 CG LYS A 19 -4.460 -2.855 -6.021 1.00 0.00 C ATOM 292 CD LYS A 19 -4.655 -3.058 -7.531 1.00 0.00 C ATOM 293 CE LYS A 19 -3.817 -4.221 -8.059 1.00 0.00 C ATOM 294 NZ LYS A 19 -3.971 -4.363 -9.520 1.00 0.00 N ATOM 0 H LYS A 19 -3.895 0.927 -3.646 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.954 -1.791 -3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.193 -0.841 -6.065 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.447 -0.969 -6.128 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.564 -3.384 -5.697 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.301 -3.295 -5.485 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.708 -3.245 -7.740 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.382 -2.144 -8.059 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.767 -4.058 -7.814 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.119 -5.145 -7.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.392 -5.160 -9.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.970 -4.541 -9.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.660 -3.488 -9.989 1.00 0.00 H new ATOM 308 N CYS A 20 -2.619 -2.415 -2.851 1.00 0.00 N ATOM 309 CA CYS A 20 -1.363 -2.877 -2.258 1.00 0.00 C ATOM 310 C CYS A 20 -0.777 -4.015 -3.125 1.00 0.00 C ATOM 311 O CYS A 20 -1.488 -4.579 -3.955 1.00 0.00 O ATOM 312 CB CYS A 20 -1.640 -3.410 -0.810 1.00 0.00 C ATOM 313 SG CYS A 20 -1.681 -2.119 0.482 1.00 0.00 S ATOM 0 H CYS A 20 -3.369 -3.088 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.652 -2.052 -2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.594 -3.938 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.872 -4.139 -0.552 1.00 0.00 H new ATOM 318 N ASN A 21 0.517 -4.392 -2.934 1.00 0.00 N ATOM 319 CA ASN A 21 1.160 -5.512 -3.642 1.00 0.00 C ATOM 320 C ASN A 21 1.987 -6.358 -2.671 1.00 0.00 C ATOM 321 O ASN A 21 2.018 -6.070 -1.475 1.00 0.00 O ATOM 322 CB ASN A 21 1.920 -5.109 -4.951 1.00 0.00 C ATOM 323 CG ASN A 21 3.153 -4.231 -4.759 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.290 -4.678 -4.656 1.00 0.00 O ATOM 325 ND2 ASN A 21 2.940 -2.909 -4.752 1.00 0.00 N ATOM 0 H ASN A 21 1.139 -3.918 -2.279 1.00 0.00 H new ATOM 0 HA ASN A 21 0.358 -6.145 -4.022 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.223 -6.020 -5.468 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.224 -4.586 -5.607 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.727 -2.266 -4.661 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.991 -2.545 -4.838 1.00 0.00 H new ATOM 332 N ARG A 22 2.675 -7.445 -3.155 1.00 0.00 N ATOM 333 CA ARG A 22 3.405 -8.431 -2.347 1.00 0.00 C ATOM 334 C ARG A 22 4.673 -8.021 -1.590 1.00 0.00 C ATOM 335 O ARG A 22 5.163 -8.767 -0.741 1.00 0.00 O ATOM 336 CB ARG A 22 3.677 -9.720 -3.171 1.00 0.00 C ATOM 337 CG ARG A 22 4.745 -9.672 -4.293 1.00 0.00 C ATOM 338 CD ARG A 22 4.305 -9.229 -5.696 1.00 0.00 C ATOM 339 NE ARG A 22 4.413 -7.736 -5.828 1.00 0.00 N ATOM 340 CZ ARG A 22 4.579 -7.147 -7.019 1.00 0.00 C ATOM 341 NH1 ARG A 22 4.495 -7.797 -8.170 1.00 0.00 N ATOM 342 NH2 ARG A 22 4.866 -5.858 -7.049 1.00 0.00 N ATOM 0 H ARG A 22 2.726 -7.647 -4.154 1.00 0.00 H new ATOM 0 HA ARG A 22 2.700 -8.583 -1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.966 -10.505 -2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.735 -10.028 -3.624 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.541 -9.002 -3.967 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.182 -10.667 -4.380 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.926 -9.714 -6.449 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.278 -9.544 -5.879 1.00 0.00 H new ATOM 0 HE ARG A 22 4.359 -7.157 -4.990 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.295 -8.797 -8.177 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.630 -7.297 -9.049 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.956 -5.335 -6.178 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.997 -5.385 -7.943 1.00 0.00 H new ATOM 356 N PHE A 23 5.221 -6.802 -1.851 1.00 0.00 N ATOM 357 CA PHE A 23 6.381 -6.271 -1.130 1.00 0.00 C ATOM 358 C PHE A 23 5.949 -5.348 0.011 1.00 0.00 C ATOM 359 O PHE A 23 6.773 -4.723 0.677 1.00 0.00 O ATOM 360 CB PHE A 23 7.336 -5.500 -2.087 1.00 0.00 C ATOM 361 CG PHE A 23 7.740 -6.379 -3.241 1.00 0.00 C ATOM 362 CD1 PHE A 23 8.381 -7.615 -3.034 1.00 0.00 C ATOM 363 CD2 PHE A 23 7.478 -5.970 -4.557 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.769 -8.412 -4.119 1.00 0.00 C ATOM 365 CE2 PHE A 23 7.890 -6.747 -5.649 1.00 0.00 C ATOM 366 CZ PHE A 23 8.531 -7.973 -5.428 1.00 0.00 C ATOM 0 H PHE A 23 4.862 -6.172 -2.568 1.00 0.00 H new ATOM 0 HA PHE A 23 6.915 -7.124 -0.712 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.842 -4.603 -2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 23 8.222 -5.173 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.576 -7.953 -2.027 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.951 -5.043 -4.732 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.251 -9.363 -3.947 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.714 -6.402 -6.657 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.841 -8.579 -6.266 1.00 0.00 H new ATOM 376 N ASN A 24 4.598 -5.243 0.227 1.00 0.00 N ATOM 377 CA ASN A 24 3.878 -4.425 1.203 1.00 0.00 C ATOM 378 C ASN A 24 3.957 -2.950 0.914 1.00 0.00 C ATOM 379 O ASN A 24 4.108 -2.129 1.796 1.00 0.00 O ATOM 380 CB ASN A 24 4.160 -4.805 2.691 1.00 0.00 C ATOM 381 CG ASN A 24 3.274 -5.996 3.040 1.00 0.00 C ATOM 382 OD1 ASN A 24 2.186 -6.217 2.509 1.00 0.00 O ATOM 383 ND2 ASN A 24 3.726 -6.829 3.996 1.00 0.00 N ATOM 0 H ASN A 24 3.947 -5.786 -0.340 1.00 0.00 H new ATOM 0 HA ASN A 24 2.827 -4.682 1.067 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.211 -5.057 2.829 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.945 -3.963 3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.168 -7.636 4.275 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.627 -6.653 4.441 1.00 0.00 H new ATOM 390 N LYS A 25 3.818 -2.609 -0.376 1.00 0.00 N ATOM 391 CA LYS A 25 3.842 -1.286 -0.940 1.00 0.00 C ATOM 392 C LYS A 25 2.482 -0.996 -1.518 1.00 0.00 C ATOM 393 O LYS A 25 1.868 -1.894 -2.086 1.00 0.00 O ATOM 394 CB LYS A 25 4.867 -1.330 -2.105 1.00 0.00 C ATOM 395 CG LYS A 25 6.289 -1.290 -1.583 1.00 0.00 C ATOM 396 CD LYS A 25 7.308 -1.431 -2.718 1.00 0.00 C ATOM 397 CE LYS A 25 8.780 -1.393 -2.284 1.00 0.00 C ATOM 398 NZ LYS A 25 9.169 -0.035 -1.831 1.00 0.00 N ATOM 0 H LYS A 25 3.676 -3.320 -1.093 1.00 0.00 H new ATOM 0 HA LYS A 25 4.101 -0.531 -0.198 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.717 -2.237 -2.691 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.698 -0.486 -2.774 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.458 -0.351 -1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.435 -2.092 -0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.123 -2.372 -3.236 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.138 -0.631 -3.439 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.943 -2.109 -1.479 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.415 -1.698 -3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.168 -0.038 -1.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.034 0.642 -2.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.577 0.244 -1.023 1.00 0.00 H new ATOM 412 N CYS A 26 2.011 0.273 -1.451 1.00 0.00 N ATOM 413 CA CYS A 26 0.802 0.780 -2.104 1.00 0.00 C ATOM 414 C CYS A 26 1.211 1.287 -3.474 1.00 0.00 C ATOM 415 O CYS A 26 2.238 1.953 -3.627 1.00 0.00 O ATOM 416 CB CYS A 26 0.070 1.920 -1.310 1.00 0.00 C ATOM 417 SG CYS A 26 -1.091 1.209 -0.102 1.00 0.00 S ATOM 0 H CYS A 26 2.492 0.995 -0.914 1.00 0.00 H new ATOM 0 HA CYS A 26 0.082 -0.037 -2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.803 2.542 -0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.468 2.567 -2.003 1.00 0.00 H new ATOM 422 N VAL A 27 0.409 0.954 -4.511 1.00 0.00 N ATOM 423 CA VAL A 27 0.696 1.286 -5.881 1.00 0.00 C ATOM 424 C VAL A 27 0.575 2.820 -6.163 1.00 0.00 C ATOM 425 O VAL A 27 -0.014 3.623 -5.431 1.00 0.00 O ATOM 426 CB VAL A 27 -0.208 0.489 -6.801 1.00 0.00 C ATOM 427 CG1 VAL A 27 -0.116 -1.032 -6.488 1.00 0.00 C ATOM 428 CG2 VAL A 27 -1.651 1.028 -6.746 1.00 0.00 C ATOM 0 H VAL A 27 -0.464 0.439 -4.393 1.00 0.00 H new ATOM 0 HA VAL A 27 1.734 1.019 -6.078 1.00 0.00 H new ATOM 0 HB VAL A 27 0.134 0.614 -7.828 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.773 -1.582 -7.161 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.911 -1.371 -6.626 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.421 -1.210 -5.457 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.284 0.443 -7.413 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.029 0.951 -5.727 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.662 2.072 -7.059 1.00 0.00 H new