USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 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 21 ASN : amide:sc= 0.701 K(o=0.7,f=-5.9!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -133:sc=-0.00635 (180deg=-1.08) USER MOD Set 2.1: A 10 GLN : amide:sc= 1.16 K(o=1.1,f=-0.55) USER MOD Set 2.2: A 24 ASN : amide:sc= -0.0605 K(o=1.1,f=-1.4) USER MOD Single : A 1 CYS N :NH3+ -115:sc= 0.111 (180deg=0) USER MOD Single : A 5 ASN : amide:sc=-0.000949 X(o=-0.00095,f=-0.005) USER MOD Single : A 6 GLN : amide:sc= -0.042 X(o=-0.042,f=-0.3) USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= -1.83 (180deg=-2.46!) USER MOD Single : A 11 HIS : no HD1:sc= -0.489 X(o=-0.49,f=-0.35) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00394 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.660 9.010 4.445 1.00 0.00 N ATOM 2 CA CYS A 1 -3.442 7.846 3.526 1.00 0.00 C ATOM 3 C CYS A 1 -1.970 7.626 3.282 1.00 0.00 C ATOM 4 O CYS A 1 -1.141 8.429 3.692 1.00 0.00 O ATOM 5 CB CYS A 1 -4.204 8.056 2.161 1.00 0.00 C ATOM 6 SG CYS A 1 -3.656 9.475 1.127 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.086 8.676 5.333 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.748 9.467 4.648 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.298 9.695 3.992 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.847 6.956 4.008 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.105 7.145 1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.265 8.181 2.378 1.00 0.00 H new ATOM 13 N ARG A 2 -1.630 6.536 2.566 1.00 0.00 N ATOM 14 CA ARG A 2 -0.308 6.178 2.092 1.00 0.00 C ATOM 15 C ARG A 2 -0.297 6.332 0.574 1.00 0.00 C ATOM 16 O ARG A 2 -1.235 5.963 -0.138 1.00 0.00 O ATOM 17 CB ARG A 2 0.047 4.721 2.541 1.00 0.00 C ATOM 18 CG ARG A 2 0.454 4.710 4.030 1.00 0.00 C ATOM 19 CD ARG A 2 0.137 3.517 4.988 1.00 0.00 C ATOM 20 NE ARG A 2 0.978 3.714 6.245 1.00 0.00 N ATOM 21 CZ ARG A 2 0.816 4.745 7.101 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.224 5.564 7.108 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.731 5.091 7.992 1.00 0.00 N ATOM 0 H ARG A 2 -2.330 5.846 2.293 1.00 0.00 H new ATOM 0 HA ARG A 2 0.453 6.832 2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.809 4.065 2.385 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.862 4.332 1.930 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.535 4.850 4.057 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.006 5.596 4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.924 3.493 5.235 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.375 2.566 4.511 1.00 0.00 H new ATOM 0 HE ARG A 2 1.704 3.028 6.450 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.977 5.438 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.272 6.322 7.789 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.606 4.570 8.053 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.562 5.879 8.617 1.00 0.00 H new ATOM 37 N ILE A 3 0.817 6.880 0.035 1.00 0.00 N ATOM 38 CA ILE A 3 1.112 7.040 -1.380 1.00 0.00 C ATOM 39 C ILE A 3 2.099 5.926 -1.770 1.00 0.00 C ATOM 40 O ILE A 3 2.657 5.303 -0.860 1.00 0.00 O ATOM 41 CB ILE A 3 1.624 8.447 -1.698 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.841 8.885 -0.842 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.416 9.392 -1.540 1.00 0.00 C ATOM 44 CD1 ILE A 3 3.467 10.204 -1.303 1.00 0.00 C ATOM 0 H ILE A 3 1.569 7.239 0.624 1.00 0.00 H new ATOM 0 HA ILE A 3 0.207 6.940 -1.979 1.00 0.00 H new ATOM 0 HB ILE A 3 2.017 8.475 -2.714 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.528 8.984 0.197 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.598 8.102 -0.873 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.724 10.415 -1.756 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.371 9.096 -2.234 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.040 9.334 -0.519 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.312 10.450 -0.660 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.811 10.103 -2.332 1.00 0.00 H new ATOM 0 HD13 ILE A 3 2.724 10.999 -1.245 1.00 0.00 H new ATOM 71 N ASN A 5 4.928 4.479 -1.914 1.00 0.00 N ATOM 72 CA ASN A 5 6.248 4.256 -1.336 1.00 0.00 C ATOM 73 C ASN A 5 6.250 4.194 0.191 1.00 0.00 C ATOM 74 O ASN A 5 7.313 4.197 0.811 1.00 0.00 O ATOM 75 CB ASN A 5 7.320 5.282 -1.865 1.00 0.00 C ATOM 76 CG ASN A 5 7.054 6.727 -1.403 1.00 0.00 C ATOM 77 OD1 ASN A 5 5.945 7.243 -1.393 1.00 0.00 O ATOM 78 ND2 ASN A 5 8.099 7.440 -0.953 1.00 0.00 N ATOM 0 HA ASN A 5 6.538 3.264 -1.683 1.00 0.00 H new ATOM 0 HB2 ASN A 5 8.308 4.974 -1.524 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.336 5.252 -2.954 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.959 8.391 -0.612 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.033 7.030 -0.952 1.00 0.00 H new ATOM 85 N GLN A 6 5.065 4.143 0.855 1.00 0.00 N ATOM 86 CA GLN A 6 4.918 4.005 2.290 1.00 0.00 C ATOM 87 C GLN A 6 4.201 2.691 2.429 1.00 0.00 C ATOM 88 O GLN A 6 3.382 2.288 1.598 1.00 0.00 O ATOM 89 CB GLN A 6 4.226 5.188 3.029 1.00 0.00 C ATOM 90 CG GLN A 6 4.997 6.538 2.983 1.00 0.00 C ATOM 91 CD GLN A 6 6.384 6.560 3.660 1.00 0.00 C ATOM 92 OE1 GLN A 6 6.645 7.188 4.682 1.00 0.00 O ATOM 93 NE2 GLN A 6 7.381 5.896 3.047 1.00 0.00 N ATOM 0 H GLN A 6 4.169 4.200 0.371 1.00 0.00 H new ATOM 0 HA GLN A 6 5.886 4.028 2.790 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.237 5.338 2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.078 4.908 4.072 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.122 6.825 1.939 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.376 7.302 3.451 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.193 5.366 2.196 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.325 5.923 3.433 1.00 0.00 H new ATOM 102 N LYS A 7 4.631 1.946 3.462 1.00 0.00 N ATOM 103 CA LYS A 7 4.315 0.554 3.731 1.00 0.00 C ATOM 104 C LYS A 7 2.942 0.328 4.375 1.00 0.00 C ATOM 105 O LYS A 7 2.525 1.078 5.258 1.00 0.00 O ATOM 106 CB LYS A 7 5.519 -0.078 4.508 1.00 0.00 C ATOM 107 CG LYS A 7 6.704 -0.530 3.608 1.00 0.00 C ATOM 108 CD LYS A 7 7.445 0.515 2.730 1.00 0.00 C ATOM 109 CE LYS A 7 8.395 1.462 3.482 1.00 0.00 C ATOM 110 NZ LYS A 7 7.660 2.476 4.272 1.00 0.00 N ATOM 0 H LYS A 7 5.250 2.338 4.172 1.00 0.00 H new ATOM 0 HA LYS A 7 4.197 0.026 2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.887 0.647 5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.159 -0.939 5.072 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.446 -0.996 4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.329 -1.308 2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.018 -0.016 1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.701 1.116 2.207 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.036 0.881 4.145 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.048 1.963 2.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.285 3.285 4.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.830 2.800 3.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.348 2.056 5.171 1.00 0.00 H new ATOM 124 N CYS A 8 2.196 -0.702 3.885 1.00 0.00 N ATOM 125 CA CYS A 8 0.829 -1.029 4.275 1.00 0.00 C ATOM 126 C CYS A 8 0.621 -2.513 4.603 1.00 0.00 C ATOM 127 O CYS A 8 1.555 -3.271 4.856 1.00 0.00 O ATOM 128 CB CYS A 8 -0.177 -0.516 3.183 1.00 0.00 C ATOM 129 SG CYS A 8 0.112 -1.176 1.494 1.00 0.00 S ATOM 0 H CYS A 8 2.562 -1.342 3.180 1.00 0.00 H new ATOM 0 HA CYS A 8 0.628 -0.508 5.211 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.189 -0.777 3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.126 0.572 3.146 1.00 0.00 H new ATOM 134 N PHE A 9 -0.669 -2.915 4.623 1.00 0.00 N ATOM 135 CA PHE A 9 -1.196 -4.214 4.934 1.00 0.00 C ATOM 136 C PHE A 9 -2.273 -4.436 3.888 1.00 0.00 C ATOM 137 O PHE A 9 -3.025 -3.519 3.544 1.00 0.00 O ATOM 138 CB PHE A 9 -1.744 -4.314 6.391 1.00 0.00 C ATOM 139 CG PHE A 9 -0.616 -4.300 7.387 1.00 0.00 C ATOM 140 CD1 PHE A 9 0.201 -5.431 7.560 1.00 0.00 C ATOM 141 CD2 PHE A 9 -0.350 -3.148 8.154 1.00 0.00 C ATOM 142 CE1 PHE A 9 1.265 -5.413 8.475 1.00 0.00 C ATOM 143 CE2 PHE A 9 0.712 -3.123 9.070 1.00 0.00 C ATOM 144 CZ PHE A 9 1.521 -4.258 9.228 1.00 0.00 C ATOM 0 H PHE A 9 -1.417 -2.259 4.397 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.426 -4.985 4.903 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.420 -3.482 6.588 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.324 -5.230 6.504 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.008 -6.323 6.983 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.972 -2.273 8.035 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.886 -6.288 8.599 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.906 -2.234 9.651 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.342 -4.242 9.930 1.00 0.00 H new ATOM 154 N GLN A 10 -2.345 -5.682 3.337 1.00 0.00 N ATOM 155 CA GLN A 10 -3.200 -6.123 2.218 1.00 0.00 C ATOM 156 C GLN A 10 -4.710 -5.973 2.410 1.00 0.00 C ATOM 157 O GLN A 10 -5.467 -5.862 1.451 1.00 0.00 O ATOM 158 CB GLN A 10 -2.888 -7.594 1.755 1.00 0.00 C ATOM 159 CG GLN A 10 -1.403 -7.917 1.450 1.00 0.00 C ATOM 160 CD GLN A 10 -0.854 -7.070 0.298 1.00 0.00 C ATOM 161 OE1 GLN A 10 -1.525 -6.577 -0.602 1.00 0.00 O ATOM 162 NE2 GLN A 10 0.463 -6.853 0.295 1.00 0.00 N ATOM 0 H GLN A 10 -1.768 -6.445 3.691 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.923 -5.412 1.439 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.235 -8.278 2.530 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.474 -7.803 0.860 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -0.804 -7.744 2.344 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.306 -8.974 1.201 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.047 -7.250 1.031 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.885 -6.290 -0.443 1.00 0.00 H new ATOM 171 N HIS A 11 -5.144 -5.943 3.689 1.00 0.00 N ATOM 172 CA HIS A 11 -6.515 -5.783 4.140 1.00 0.00 C ATOM 173 C HIS A 11 -6.861 -4.375 4.638 1.00 0.00 C ATOM 174 O HIS A 11 -7.928 -4.199 5.218 1.00 0.00 O ATOM 175 CB HIS A 11 -6.762 -6.774 5.326 1.00 0.00 C ATOM 176 CG HIS A 11 -5.752 -6.618 6.464 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.761 -7.542 6.721 1.00 0.00 N ATOM 178 CD2 HIS A 11 -5.535 -5.599 7.354 1.00 0.00 C ATOM 179 CE1 HIS A 11 -4.008 -7.050 7.736 1.00 0.00 C ATOM 180 NE2 HIS A 11 -4.432 -5.871 8.143 1.00 0.00 N ATOM 0 H HIS A 11 -4.495 -6.037 4.470 1.00 0.00 H new ATOM 0 HA HIS A 11 -7.145 -5.980 3.273 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.767 -6.618 5.718 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -6.721 -7.797 4.951 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.141 -4.708 7.429 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.159 -7.565 8.161 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.034 -5.287 8.879 1.00 0.00 H new ATOM 188 N LEU A 12 -5.989 -3.331 4.501 1.00 0.00 N ATOM 189 CA LEU A 12 -6.253 -2.039 5.125 1.00 0.00 C ATOM 190 C LEU A 12 -6.482 -0.917 4.141 1.00 0.00 C ATOM 191 O LEU A 12 -5.624 -0.568 3.326 1.00 0.00 O ATOM 192 CB LEU A 12 -5.127 -1.660 6.095 1.00 0.00 C ATOM 193 CG LEU A 12 -5.452 -0.581 7.148 1.00 0.00 C ATOM 194 CD1 LEU A 12 -6.632 -0.910 8.082 1.00 0.00 C ATOM 195 CD2 LEU A 12 -4.206 -0.432 7.997 1.00 0.00 C ATOM 0 H LEU A 12 -5.119 -3.377 3.970 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.187 -2.167 5.672 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.812 -2.562 6.619 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.274 -1.317 5.509 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.748 0.321 6.612 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.779 -0.090 8.785 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.537 -1.048 7.490 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.416 -1.825 8.633 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.377 0.323 8.764 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.973 -1.385 8.471 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.371 -0.126 7.367 1.00 0.00 H new ATOM 207 N ASP A 13 -7.668 -0.275 4.256 1.00 0.00 N ATOM 208 CA ASP A 13 -8.161 0.852 3.482 1.00 0.00 C ATOM 209 C ASP A 13 -7.475 2.209 3.797 1.00 0.00 C ATOM 210 O ASP A 13 -8.083 3.140 4.318 1.00 0.00 O ATOM 211 CB ASP A 13 -9.706 0.864 3.738 1.00 0.00 C ATOM 212 CG ASP A 13 -10.473 1.854 2.868 1.00 0.00 C ATOM 213 OD1 ASP A 13 -10.210 1.896 1.637 1.00 0.00 O ATOM 214 OD2 ASP A 13 -11.343 2.571 3.430 1.00 0.00 O ATOM 0 H ASP A 13 -8.350 -0.569 4.955 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.920 0.727 2.426 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.100 -0.137 3.564 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.888 1.101 4.786 1.00 0.00 H new ATOM 219 N ASP A 14 -6.165 2.335 3.460 1.00 0.00 N ATOM 220 CA ASP A 14 -5.382 3.543 3.678 1.00 0.00 C ATOM 221 C ASP A 14 -4.429 3.842 2.525 1.00 0.00 C ATOM 222 O ASP A 14 -3.529 4.664 2.692 1.00 0.00 O ATOM 223 CB ASP A 14 -4.569 3.514 5.020 1.00 0.00 C ATOM 224 CG ASP A 14 -5.494 3.584 6.238 1.00 0.00 C ATOM 225 OD1 ASP A 14 -6.307 4.543 6.315 1.00 0.00 O ATOM 226 OD2 ASP A 14 -5.355 2.707 7.125 1.00 0.00 O ATOM 0 H ASP A 14 -5.632 1.582 3.025 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.122 4.341 3.740 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.973 2.602 5.066 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.872 4.352 5.043 1.00 0.00 H new ATOM 231 N CYS A 15 -4.588 3.246 1.311 1.00 0.00 N ATOM 232 CA CYS A 15 -3.758 3.565 0.140 1.00 0.00 C ATOM 233 C CYS A 15 -4.481 4.556 -0.746 1.00 0.00 C ATOM 234 O CYS A 15 -5.644 4.394 -1.106 1.00 0.00 O ATOM 235 CB CYS A 15 -3.355 2.356 -0.753 1.00 0.00 C ATOM 236 SG CYS A 15 -2.071 1.328 0.012 1.00 0.00 S ATOM 0 H CYS A 15 -5.296 2.535 1.128 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.837 3.963 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.236 1.745 -0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.998 2.722 -1.716 1.00 0.00 H new ATOM 241 N CYS A 16 -3.761 5.627 -1.155 1.00 0.00 N ATOM 242 CA CYS A 16 -4.257 6.735 -1.974 1.00 0.00 C ATOM 243 C CYS A 16 -4.297 6.450 -3.481 1.00 0.00 C ATOM 244 O CYS A 16 -4.702 7.282 -4.289 1.00 0.00 O ATOM 245 CB CYS A 16 -3.497 8.043 -1.582 1.00 0.00 C ATOM 246 SG CYS A 16 -4.573 9.204 -0.669 1.00 0.00 S ATOM 0 H CYS A 16 -2.778 5.738 -0.907 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.314 6.874 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.631 7.791 -0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.120 8.528 -2.482 1.00 0.00 H new ATOM 251 N SER A 17 -3.896 5.212 -3.842 1.00 0.00 N ATOM 252 CA SER A 17 -3.955 4.566 -5.132 1.00 0.00 C ATOM 253 C SER A 17 -4.986 3.444 -5.095 1.00 0.00 C ATOM 254 O SER A 17 -5.143 2.726 -6.077 1.00 0.00 O ATOM 255 CB SER A 17 -2.567 3.971 -5.465 1.00 0.00 C ATOM 256 OG SER A 17 -1.982 3.337 -4.314 1.00 0.00 O ATOM 0 H SER A 17 -3.481 4.590 -3.148 1.00 0.00 H new ATOM 0 HA SER A 17 -4.238 5.294 -5.892 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.664 3.246 -6.273 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.907 4.761 -5.823 1.00 0.00 H new ATOM 0 HG SER A 17 -1.106 2.968 -4.553 1.00 0.00 H new ATOM 262 N ARG A 18 -5.676 3.252 -3.941 1.00 0.00 N ATOM 263 CA ARG A 18 -6.721 2.278 -3.671 1.00 0.00 C ATOM 264 C ARG A 18 -6.238 0.958 -3.106 1.00 0.00 C ATOM 265 O ARG A 18 -6.958 0.386 -2.297 1.00 0.00 O ATOM 266 CB ARG A 18 -7.793 2.029 -4.800 1.00 0.00 C ATOM 267 CG ARG A 18 -8.621 3.265 -5.249 1.00 0.00 C ATOM 268 CD ARG A 18 -9.402 4.036 -4.164 1.00 0.00 C ATOM 269 NE ARG A 18 -10.549 3.193 -3.683 1.00 0.00 N ATOM 270 CZ ARG A 18 -11.346 3.559 -2.681 1.00 0.00 C ATOM 271 NH1 ARG A 18 -11.017 4.524 -1.841 1.00 0.00 N ATOM 272 NH2 ARG A 18 -12.523 2.966 -2.534 1.00 0.00 N ATOM 0 H ARG A 18 -5.487 3.829 -3.122 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.253 2.813 -2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.282 1.624 -5.673 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.485 1.262 -4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.942 3.965 -5.735 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.334 2.935 -6.005 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.743 4.283 -3.332 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.773 4.978 -4.567 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.725 2.301 -4.145 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.129 5.014 -1.949 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.651 4.779 -1.084 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.811 2.236 -3.186 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.140 3.240 -1.769 1.00 0.00 H new ATOM 286 N LYS A 19 -5.051 0.421 -3.503 1.00 0.00 N ATOM 287 CA LYS A 19 -4.609 -0.909 -3.061 1.00 0.00 C ATOM 288 C LYS A 19 -3.117 -0.939 -2.787 1.00 0.00 C ATOM 289 O LYS A 19 -2.390 0.006 -3.094 1.00 0.00 O ATOM 290 CB LYS A 19 -4.952 -2.059 -4.088 1.00 0.00 C ATOM 291 CG LYS A 19 -6.436 -2.134 -4.491 1.00 0.00 C ATOM 292 CD LYS A 19 -6.818 -3.390 -5.284 1.00 0.00 C ATOM 293 CE LYS A 19 -6.287 -3.426 -6.723 1.00 0.00 C ATOM 294 NZ LYS A 19 -6.761 -4.646 -7.412 1.00 0.00 N ATOM 0 H LYS A 19 -4.395 0.894 -4.124 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.164 -1.097 -2.142 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.351 -1.917 -4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.657 -3.015 -3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.047 -2.090 -3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.682 -1.255 -5.087 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.446 -4.266 -4.752 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.905 -3.470 -5.310 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.621 -2.541 -7.264 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.197 -3.403 -6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.395 -4.659 -8.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.421 -5.487 -6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.801 -4.651 -7.433 1.00 0.00 H new ATOM 308 N CYS A 20 -2.641 -2.090 -2.227 1.00 0.00 N ATOM 309 CA CYS A 20 -1.265 -2.487 -1.899 1.00 0.00 C ATOM 310 C CYS A 20 -0.735 -3.497 -2.933 1.00 0.00 C ATOM 311 O CYS A 20 -1.483 -3.979 -3.781 1.00 0.00 O ATOM 312 CB CYS A 20 -1.144 -3.130 -0.465 1.00 0.00 C ATOM 313 SG CYS A 20 -1.645 -2.014 0.890 1.00 0.00 S ATOM 0 H CYS A 20 -3.293 -2.832 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.671 -1.573 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.758 -4.030 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.112 -3.442 -0.303 1.00 0.00 H new ATOM 318 N ASN A 21 0.574 -3.856 -2.865 1.00 0.00 N ATOM 319 CA ASN A 21 1.223 -4.860 -3.714 1.00 0.00 C ATOM 320 C ASN A 21 2.074 -5.784 -2.834 1.00 0.00 C ATOM 321 O ASN A 21 2.118 -5.602 -1.617 1.00 0.00 O ATOM 322 CB ASN A 21 1.954 -4.257 -4.968 1.00 0.00 C ATOM 323 CG ASN A 21 3.189 -3.389 -4.707 1.00 0.00 C ATOM 324 OD1 ASN A 21 4.321 -3.826 -4.855 1.00 0.00 O ATOM 325 ND2 ASN A 21 3.059 -2.105 -4.370 1.00 0.00 N ATOM 0 H ASN A 21 1.216 -3.435 -2.194 1.00 0.00 H new ATOM 0 HA ASN A 21 0.458 -5.478 -4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.251 -5.082 -5.615 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.232 -3.659 -5.525 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.888 -1.524 -4.245 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.131 -1.704 -4.238 1.00 0.00 H new ATOM 332 N ARG A 22 2.783 -6.812 -3.405 1.00 0.00 N ATOM 333 CA ARG A 22 3.569 -7.831 -2.681 1.00 0.00 C ATOM 334 C ARG A 22 4.911 -7.401 -2.067 1.00 0.00 C ATOM 335 O ARG A 22 5.558 -8.159 -1.344 1.00 0.00 O ATOM 336 CB ARG A 22 3.691 -9.166 -3.479 1.00 0.00 C ATOM 337 CG ARG A 22 4.593 -9.258 -4.722 1.00 0.00 C ATOM 338 CD ARG A 22 4.132 -8.571 -6.031 1.00 0.00 C ATOM 339 NE ARG A 22 4.394 -7.080 -6.028 1.00 0.00 N ATOM 340 CZ ARG A 22 4.669 -6.400 -7.147 1.00 0.00 C ATOM 341 NH1 ARG A 22 4.510 -6.888 -8.369 1.00 0.00 N ATOM 342 NH2 ARG A 22 5.123 -5.166 -7.047 1.00 0.00 N ATOM 0 H ARG A 22 2.814 -6.945 -4.416 1.00 0.00 H new ATOM 0 HA ARG A 22 2.954 -7.999 -1.797 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.031 -9.929 -2.778 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.685 -9.446 -3.791 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.565 -8.843 -4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.747 -10.315 -4.940 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.648 -9.025 -6.877 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.066 -8.749 -6.175 1.00 0.00 H new ATOM 0 HE ARG A 22 4.360 -6.576 -5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.158 -7.837 -8.497 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.739 -6.315 -9.181 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.259 -4.746 -6.128 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.338 -4.632 -7.889 1.00 0.00 H new ATOM 356 N PHE A 23 5.306 -6.116 -2.315 1.00 0.00 N ATOM 357 CA PHE A 23 6.462 -5.410 -1.762 1.00 0.00 C ATOM 358 C PHE A 23 6.109 -4.737 -0.422 1.00 0.00 C ATOM 359 O PHE A 23 6.980 -4.205 0.264 1.00 0.00 O ATOM 360 CB PHE A 23 6.936 -4.280 -2.745 1.00 0.00 C ATOM 361 CG PHE A 23 7.604 -4.735 -4.026 1.00 0.00 C ATOM 362 CD1 PHE A 23 7.820 -6.081 -4.391 1.00 0.00 C ATOM 363 CD2 PHE A 23 8.069 -3.733 -4.901 1.00 0.00 C ATOM 364 CE1 PHE A 23 8.496 -6.409 -5.579 1.00 0.00 C ATOM 365 CE2 PHE A 23 8.745 -4.049 -6.090 1.00 0.00 C ATOM 366 CZ PHE A 23 8.962 -5.392 -6.426 1.00 0.00 C ATOM 0 H PHE A 23 4.776 -5.522 -2.953 1.00 0.00 H new ATOM 0 HA PHE A 23 7.249 -6.149 -1.615 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.071 -3.672 -3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.630 -3.631 -2.210 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.461 -6.871 -3.748 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.901 -2.696 -4.651 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.657 -7.445 -5.840 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.096 -3.262 -6.742 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.487 -5.644 -7.336 1.00 0.00 H new ATOM 376 N ASN A 24 4.783 -4.750 -0.082 1.00 0.00 N ATOM 377 CA ASN A 24 4.078 -4.220 1.084 1.00 0.00 C ATOM 378 C ASN A 24 3.910 -2.719 1.075 1.00 0.00 C ATOM 379 O ASN A 24 3.685 -2.058 2.078 1.00 0.00 O ATOM 380 CB ASN A 24 4.459 -4.913 2.421 1.00 0.00 C ATOM 381 CG ASN A 24 4.154 -6.395 2.197 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.062 -6.730 1.747 1.00 0.00 O ATOM 383 ND2 ASN A 24 5.101 -7.317 2.422 1.00 0.00 N ATOM 0 H ASN A 24 4.117 -5.194 -0.714 1.00 0.00 H new ATOM 0 HA ASN A 24 3.038 -4.532 0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.511 -4.758 2.661 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.880 -4.512 3.253 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.915 -8.299 2.219 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.008 -7.036 2.796 1.00 0.00 H new ATOM 390 N LYS A 25 3.954 -2.190 -0.159 1.00 0.00 N ATOM 391 CA LYS A 25 3.766 -0.823 -0.589 1.00 0.00 C ATOM 392 C LYS A 25 2.385 -0.718 -1.231 1.00 0.00 C ATOM 393 O LYS A 25 1.832 -1.730 -1.665 1.00 0.00 O ATOM 394 CB LYS A 25 4.888 -0.553 -1.660 1.00 0.00 C ATOM 395 CG LYS A 25 6.130 0.130 -1.095 1.00 0.00 C ATOM 396 CD LYS A 25 7.354 0.132 -2.038 1.00 0.00 C ATOM 397 CE LYS A 25 7.137 0.672 -3.471 1.00 0.00 C ATOM 398 NZ LYS A 25 6.588 -0.360 -4.395 1.00 0.00 N ATOM 0 H LYS A 25 4.145 -2.792 -0.960 1.00 0.00 H new ATOM 0 HA LYS A 25 3.829 -0.105 0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.180 -1.501 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.475 0.066 -2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.879 1.161 -0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.407 -0.364 -0.164 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.141 0.722 -1.569 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.724 -0.890 -2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.456 1.522 -3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.085 1.039 -3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.128 -0.352 -5.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.664 -1.298 -3.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.589 -0.151 -4.595 1.00 0.00 H new ATOM 412 N CYS A 26 1.839 0.524 -1.377 1.00 0.00 N ATOM 413 CA CYS A 26 0.657 0.924 -2.131 1.00 0.00 C ATOM 414 C CYS A 26 0.918 0.810 -3.651 1.00 0.00 C ATOM 415 O CYS A 26 2.063 0.913 -4.092 1.00 0.00 O ATOM 416 CB CYS A 26 0.305 2.375 -1.703 1.00 0.00 C ATOM 417 SG CYS A 26 -0.385 2.473 -0.019 1.00 0.00 S ATOM 0 H CYS A 26 2.269 1.329 -0.921 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.186 0.267 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.202 2.992 -1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.413 2.792 -2.409 1.00 0.00 H new ATOM 422 N VAL A 27 -0.122 0.528 -4.481 1.00 0.00 N ATOM 423 CA VAL A 27 0.012 0.294 -5.925 1.00 0.00 C ATOM 424 C VAL A 27 0.683 1.459 -6.695 1.00 0.00 C ATOM 425 O VAL A 27 0.166 2.536 -6.976 1.00 0.00 O ATOM 426 CB VAL A 27 -1.287 -0.116 -6.614 1.00 0.00 C ATOM 427 CG1 VAL A 27 -1.175 -0.075 -8.159 1.00 0.00 C ATOM 428 CG2 VAL A 27 -1.583 -1.568 -6.206 1.00 0.00 C ATOM 0 H VAL A 27 -1.085 0.458 -4.151 1.00 0.00 H new ATOM 0 HA VAL A 27 0.688 -0.560 -5.971 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.070 0.580 -6.314 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.125 -0.375 -8.601 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.930 0.938 -8.479 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.391 -0.759 -8.485 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.507 -1.898 -6.680 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.762 -2.210 -6.525 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.690 -1.627 -5.123 1.00 0.00 H new