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 7 LYS NZ :NH3+ -170:sc= 0.199 (180deg=0.17) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -168:sc= -0.766 (180deg=-1.2) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.836 K(o=-0.84,f=-3.9!) USER MOD Single : A 6 GLN : amide:sc= -1.09 K(o=-1.1,f=-5.6!) USER MOD Single : A 10 GLN : amide:sc= -0.256 X(o=-0.26,f=-0.31) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -154:sc= 1.08 USER MOD Single : A 19 LYS NZ :NH3+ 155:sc= -0.0814 (180deg=-0.496) USER MOD Single : A 21 ASN : amide:sc= -0.244 K(o=-0.24,f=-7.1!) USER MOD Single : A 24 ASN : amide:sc= -0.522 X(o=-0.52,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.316 12.107 -4.836 1.00 0.00 N ATOM 2 CA CYS A 1 -0.932 11.239 -3.796 1.00 0.00 C ATOM 3 C CYS A 1 -1.723 10.157 -4.556 1.00 0.00 C ATOM 4 O CYS A 1 -2.727 10.437 -5.184 1.00 0.00 O ATOM 5 CB CYS A 1 -1.846 12.133 -2.894 1.00 0.00 C ATOM 6 SG CYS A 1 -3.643 12.154 -3.122 1.00 0.00 S ATOM 0 H1 CYS A 1 0.234 12.861 -4.377 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.312 11.536 -5.437 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.064 12.531 -5.421 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.205 10.758 -3.141 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.658 11.842 -1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.498 13.160 -3.004 1.00 0.00 H new ATOM 13 N ARG A 2 -1.238 8.940 -4.477 1.00 0.00 N ATOM 14 CA ARG A 2 -1.897 7.784 -5.172 1.00 0.00 C ATOM 15 C ARG A 2 -3.285 7.466 -4.605 1.00 0.00 C ATOM 16 O ARG A 2 -3.584 7.779 -3.472 1.00 0.00 O ATOM 17 CB ARG A 2 -0.981 6.545 -5.039 1.00 0.00 C ATOM 18 CG ARG A 2 -0.114 6.383 -6.305 1.00 0.00 C ATOM 19 CD ARG A 2 0.987 5.357 -6.001 1.00 0.00 C ATOM 20 NE ARG A 2 1.450 4.725 -7.272 1.00 0.00 N ATOM 21 CZ ARG A 2 2.079 3.578 -7.237 1.00 0.00 C ATOM 22 NH1 ARG A 2 2.953 3.348 -6.294 1.00 0.00 N ATOM 23 NH2 ARG A 2 1.811 2.691 -8.154 1.00 0.00 N ATOM 0 H ARG A 2 -0.399 8.694 -3.952 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.040 8.056 -6.218 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.341 6.649 -4.163 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.586 5.651 -4.887 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.724 6.049 -7.144 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.325 7.339 -6.591 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.823 5.844 -5.500 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.609 4.594 -5.321 1.00 0.00 H new ATOM 0 HE ARG A 2 1.276 5.186 -8.165 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.142 4.061 -5.589 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.446 2.456 -6.262 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.124 2.898 -8.878 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.289 1.790 -8.147 1.00 0.00 H new ATOM 37 N ILE A 3 -4.096 6.844 -5.421 1.00 0.00 N ATOM 38 CA ILE A 3 -5.479 6.471 -5.008 1.00 0.00 C ATOM 39 C ILE A 3 -5.446 5.276 -4.032 1.00 0.00 C ATOM 40 O ILE A 3 -4.402 4.688 -3.835 1.00 0.00 O ATOM 41 CB ILE A 3 -6.259 6.129 -6.298 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.511 5.014 -7.085 1.00 0.00 C ATOM 43 CG2 ILE A 3 -6.342 7.397 -7.180 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.459 4.330 -8.068 1.00 0.00 C ATOM 0 H ILE A 3 -3.852 6.575 -6.374 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.968 7.291 -4.481 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.259 5.781 -6.039 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.666 5.444 -7.624 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.105 4.279 -6.390 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.890 7.169 -8.094 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.858 8.187 -6.634 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.336 7.730 -7.434 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.921 3.553 -8.611 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -7.289 3.883 -7.521 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.844 5.066 -8.774 1.00 0.00 H new ATOM 71 N ASN A 5 -6.218 1.330 -3.500 1.00 0.00 N ATOM 72 CA ASN A 5 -5.929 0.112 -4.334 1.00 0.00 C ATOM 73 C ASN A 5 -4.658 0.204 -5.201 1.00 0.00 C ATOM 74 O ASN A 5 -4.240 -0.791 -5.759 1.00 0.00 O ATOM 75 CB ASN A 5 -7.188 -0.195 -5.247 1.00 0.00 C ATOM 76 CG ASN A 5 -7.091 0.255 -6.727 1.00 0.00 C ATOM 77 OD1 ASN A 5 -6.366 1.152 -7.112 1.00 0.00 O ATOM 78 ND2 ASN A 5 -7.830 -0.367 -7.603 1.00 0.00 N ATOM 0 HA ASN A 5 -5.735 -0.700 -3.633 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.370 -1.269 -5.228 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.059 0.284 -4.800 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.791 -0.098 -8.586 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -8.447 -1.123 -7.305 1.00 0.00 H new ATOM 85 N GLN A 6 -4.078 1.377 -5.296 1.00 0.00 N ATOM 86 CA GLN A 6 -2.837 1.554 -6.118 1.00 0.00 C ATOM 87 C GLN A 6 -1.703 0.650 -5.620 1.00 0.00 C ATOM 88 O GLN A 6 -1.345 0.687 -4.459 1.00 0.00 O ATOM 89 CB GLN A 6 -2.379 3.034 -6.049 1.00 0.00 C ATOM 90 CG GLN A 6 -2.563 3.708 -7.420 1.00 0.00 C ATOM 91 CD GLN A 6 -1.385 3.378 -8.344 1.00 0.00 C ATOM 92 OE1 GLN A 6 -0.944 2.249 -8.448 1.00 0.00 O ATOM 93 NE2 GLN A 6 -0.851 4.347 -9.034 1.00 0.00 N ATOM 0 H GLN A 6 -4.412 2.224 -4.837 1.00 0.00 H new ATOM 0 HA GLN A 6 -3.069 1.277 -7.146 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.956 3.567 -5.293 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.333 3.086 -5.747 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.495 3.372 -7.875 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.642 4.788 -7.293 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.218 5.295 -8.950 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.067 4.157 -9.658 1.00 0.00 H new ATOM 102 N LYS A 7 -1.179 -0.134 -6.529 1.00 0.00 N ATOM 103 CA LYS A 7 -0.066 -1.072 -6.188 1.00 0.00 C ATOM 104 C LYS A 7 1.116 -0.324 -5.547 1.00 0.00 C ATOM 105 O LYS A 7 1.851 0.386 -6.209 1.00 0.00 O ATOM 106 CB LYS A 7 0.381 -1.787 -7.486 1.00 0.00 C ATOM 107 CG LYS A 7 -0.492 -3.045 -7.722 1.00 0.00 C ATOM 108 CD LYS A 7 -0.002 -4.200 -6.818 1.00 0.00 C ATOM 109 CE LYS A 7 -0.837 -5.460 -7.082 1.00 0.00 C ATOM 110 NZ LYS A 7 -0.508 -6.498 -6.064 1.00 0.00 N ATOM 0 H LYS A 7 -1.479 -0.164 -7.504 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.416 -1.803 -5.459 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.293 -1.108 -8.334 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.431 -2.071 -7.412 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.536 -2.820 -7.506 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.440 -3.344 -8.769 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.051 -4.404 -7.012 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.083 -3.912 -5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.899 -5.220 -7.042 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.634 -5.840 -8.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.941 -7.403 -6.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.524 -6.612 -6.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.877 -6.204 -5.137 1.00 0.00 H new ATOM 124 N CYS A 8 1.237 -0.521 -4.257 1.00 0.00 N ATOM 125 CA CYS A 8 2.323 0.117 -3.454 1.00 0.00 C ATOM 126 C CYS A 8 2.872 -0.871 -2.423 1.00 0.00 C ATOM 127 O CYS A 8 2.205 -1.814 -2.044 1.00 0.00 O ATOM 128 CB CYS A 8 1.748 1.343 -2.760 1.00 0.00 C ATOM 129 SG CYS A 8 0.265 1.149 -1.742 1.00 0.00 S ATOM 0 H CYS A 8 0.610 -1.114 -3.714 1.00 0.00 H new ATOM 0 HA CYS A 8 3.145 0.411 -4.107 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.531 1.762 -2.128 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.527 2.084 -3.528 1.00 0.00 H new ATOM 134 N PHE A 9 4.079 -0.614 -1.995 1.00 0.00 N ATOM 135 CA PHE A 9 4.735 -1.503 -0.989 1.00 0.00 C ATOM 136 C PHE A 9 4.425 -1.047 0.437 1.00 0.00 C ATOM 137 O PHE A 9 4.199 0.122 0.691 1.00 0.00 O ATOM 138 CB PHE A 9 6.259 -1.483 -1.219 1.00 0.00 C ATOM 139 CG PHE A 9 6.576 -1.821 -2.689 1.00 0.00 C ATOM 140 CD1 PHE A 9 6.544 -0.835 -3.663 1.00 0.00 C ATOM 141 CD2 PHE A 9 6.899 -3.114 -3.058 1.00 0.00 C ATOM 142 CE1 PHE A 9 6.828 -1.137 -4.978 1.00 0.00 C ATOM 143 CE2 PHE A 9 7.183 -3.416 -4.374 1.00 0.00 C ATOM 144 CZ PHE A 9 7.148 -2.429 -5.335 1.00 0.00 C ATOM 0 H PHE A 9 4.643 0.179 -2.300 1.00 0.00 H new ATOM 0 HA PHE A 9 4.348 -2.514 -1.112 1.00 0.00 H new ATOM 0 HB2 PHE A 9 6.660 -0.501 -0.969 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.744 -2.203 -0.559 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.294 0.179 -3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.929 -3.893 -2.311 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.800 -0.361 -5.728 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.434 -4.429 -4.652 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.371 -2.667 -6.365 1.00 0.00 H new ATOM 154 N GLN A 10 4.428 -2.016 1.317 1.00 0.00 N ATOM 155 CA GLN A 10 4.152 -1.784 2.764 1.00 0.00 C ATOM 156 C GLN A 10 5.130 -0.765 3.375 1.00 0.00 C ATOM 157 O GLN A 10 4.888 -0.244 4.447 1.00 0.00 O ATOM 158 CB GLN A 10 4.265 -3.132 3.523 1.00 0.00 C ATOM 159 CG GLN A 10 3.470 -4.262 2.812 1.00 0.00 C ATOM 160 CD GLN A 10 1.990 -3.878 2.666 1.00 0.00 C ATOM 161 OE1 GLN A 10 1.592 -3.233 1.717 1.00 0.00 O ATOM 162 NE2 GLN A 10 1.147 -4.257 3.588 1.00 0.00 N ATOM 0 H GLN A 10 4.617 -2.990 1.081 1.00 0.00 H new ATOM 0 HA GLN A 10 3.146 -1.376 2.859 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.314 -3.419 3.601 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.892 -3.009 4.540 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.900 -4.452 1.829 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.556 -5.187 3.382 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.475 -4.799 4.387 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.160 -4.011 3.509 1.00 0.00 H new ATOM 171 N HIS A 11 6.202 -0.527 2.659 1.00 0.00 N ATOM 172 CA HIS A 11 7.260 0.436 3.093 1.00 0.00 C ATOM 173 C HIS A 11 7.131 1.710 2.254 1.00 0.00 C ATOM 174 O HIS A 11 7.178 2.809 2.776 1.00 0.00 O ATOM 175 CB HIS A 11 8.650 -0.199 2.875 1.00 0.00 C ATOM 176 CG HIS A 11 8.662 -1.632 3.422 1.00 0.00 C ATOM 177 ND1 HIS A 11 9.099 -2.666 2.783 1.00 0.00 N ATOM 178 CD2 HIS A 11 8.239 -2.137 4.640 1.00 0.00 C ATOM 179 CE1 HIS A 11 8.967 -3.722 3.521 1.00 0.00 C ATOM 180 NE2 HIS A 11 8.437 -3.439 4.684 1.00 0.00 N ATOM 0 H HIS A 11 6.392 -0.976 1.763 1.00 0.00 H new ATOM 0 HA HIS A 11 7.143 0.677 4.150 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.894 -0.204 1.813 1.00 0.00 H new ATOM 0 HB3 HIS A 11 9.414 0.397 3.375 1.00 0.00 H new ATOM 0 HD2 HIS A 11 7.809 -1.549 5.438 1.00 0.00 H new ATOM 0 HE1 HIS A 11 9.259 -4.716 3.214 1.00 0.00 H new ATOM 0 HE2 HIS A 11 8.226 -4.080 5.449 1.00 0.00 H new ATOM 188 N LEU A 12 6.969 1.510 0.970 1.00 0.00 N ATOM 189 CA LEU A 12 6.828 2.656 0.018 1.00 0.00 C ATOM 190 C LEU A 12 5.336 2.988 -0.134 1.00 0.00 C ATOM 191 O LEU A 12 4.760 2.887 -1.201 1.00 0.00 O ATOM 192 CB LEU A 12 7.445 2.254 -1.347 1.00 0.00 C ATOM 193 CG LEU A 12 8.949 1.885 -1.182 1.00 0.00 C ATOM 194 CD1 LEU A 12 9.389 1.032 -2.392 1.00 0.00 C ATOM 195 CD2 LEU A 12 9.809 3.169 -1.125 1.00 0.00 C ATOM 0 H LEU A 12 6.928 0.589 0.535 1.00 0.00 H new ATOM 0 HA LEU A 12 7.350 3.537 0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.901 1.406 -1.763 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.342 3.077 -2.055 1.00 0.00 H new ATOM 0 HG LEU A 12 9.084 1.326 -0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.441 0.768 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.789 0.123 -2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.248 1.603 -3.310 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.859 2.899 -1.010 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.679 3.735 -2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.496 3.779 -0.278 1.00 0.00 H new ATOM 207 N ASP A 13 4.762 3.375 0.977 1.00 0.00 N ATOM 208 CA ASP A 13 3.314 3.740 1.014 1.00 0.00 C ATOM 209 C ASP A 13 3.186 5.173 0.483 1.00 0.00 C ATOM 210 O ASP A 13 3.172 6.142 1.217 1.00 0.00 O ATOM 211 CB ASP A 13 2.814 3.630 2.474 1.00 0.00 C ATOM 212 CG ASP A 13 3.336 2.322 3.099 1.00 0.00 C ATOM 213 OD1 ASP A 13 2.651 1.324 2.943 1.00 0.00 O ATOM 214 OD2 ASP A 13 4.397 2.397 3.697 1.00 0.00 O ATOM 0 H ASP A 13 5.243 3.454 1.873 1.00 0.00 H new ATOM 0 HA ASP A 13 2.709 3.074 0.398 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.160 4.486 3.054 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.724 3.648 2.499 1.00 0.00 H new ATOM 219 N ASP A 14 3.099 5.225 -0.817 1.00 0.00 N ATOM 220 CA ASP A 14 2.970 6.510 -1.575 1.00 0.00 C ATOM 221 C ASP A 14 1.497 6.914 -1.763 1.00 0.00 C ATOM 222 O ASP A 14 1.203 7.885 -2.434 1.00 0.00 O ATOM 223 CB ASP A 14 3.667 6.324 -2.951 1.00 0.00 C ATOM 224 CG ASP A 14 3.524 4.868 -3.457 1.00 0.00 C ATOM 225 OD1 ASP A 14 2.394 4.409 -3.494 1.00 0.00 O ATOM 226 OD2 ASP A 14 4.551 4.292 -3.774 1.00 0.00 O ATOM 0 H ASP A 14 3.112 4.397 -1.412 1.00 0.00 H new ATOM 0 HA ASP A 14 3.444 7.313 -1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.231 7.009 -3.678 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.723 6.580 -2.865 1.00 0.00 H new ATOM 231 N CYS A 15 0.617 6.155 -1.159 1.00 0.00 N ATOM 232 CA CYS A 15 -0.845 6.427 -1.255 1.00 0.00 C ATOM 233 C CYS A 15 -1.203 7.760 -0.602 1.00 0.00 C ATOM 234 O CYS A 15 -0.458 8.271 0.211 1.00 0.00 O ATOM 235 CB CYS A 15 -1.581 5.293 -0.564 1.00 0.00 C ATOM 236 SG CYS A 15 -0.964 3.629 -0.896 1.00 0.00 S ATOM 0 H CYS A 15 0.859 5.342 -0.592 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.135 6.489 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.544 5.465 0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.630 5.335 -0.857 1.00 0.00 H new ATOM 241 N CYS A 16 -2.341 8.283 -0.978 1.00 0.00 N ATOM 242 CA CYS A 16 -2.798 9.585 -0.404 1.00 0.00 C ATOM 243 C CYS A 16 -3.021 9.344 1.099 1.00 0.00 C ATOM 244 O CYS A 16 -2.780 10.204 1.923 1.00 0.00 O ATOM 245 CB CYS A 16 -4.105 10.006 -1.099 1.00 0.00 C ATOM 246 SG CYS A 16 -4.372 11.786 -1.273 1.00 0.00 S ATOM 0 H CYS A 16 -2.975 7.865 -1.659 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.070 10.383 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.126 9.557 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.942 9.586 -0.541 1.00 0.00 H new ATOM 251 N SER A 17 -3.480 8.148 1.379 1.00 0.00 N ATOM 252 CA SER A 17 -3.762 7.690 2.767 1.00 0.00 C ATOM 253 C SER A 17 -2.452 7.165 3.390 1.00 0.00 C ATOM 254 O SER A 17 -2.353 6.999 4.591 1.00 0.00 O ATOM 255 CB SER A 17 -4.807 6.576 2.693 1.00 0.00 C ATOM 256 OG SER A 17 -4.192 5.563 1.906 1.00 0.00 O ATOM 0 H SER A 17 -3.677 7.445 0.667 1.00 0.00 H new ATOM 0 HA SER A 17 -4.142 8.504 3.384 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.064 6.206 3.686 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.731 6.928 2.235 1.00 0.00 H new ATOM 0 HG SER A 17 -4.884 5.022 1.471 1.00 0.00 H new ATOM 262 N ARG A 18 -1.498 6.921 2.522 1.00 0.00 N ATOM 263 CA ARG A 18 -0.144 6.401 2.903 1.00 0.00 C ATOM 264 C ARG A 18 -0.289 5.040 3.607 1.00 0.00 C ATOM 265 O ARG A 18 0.497 4.686 4.466 1.00 0.00 O ATOM 266 CB ARG A 18 0.564 7.428 3.847 1.00 0.00 C ATOM 267 CG ARG A 18 0.632 8.830 3.186 1.00 0.00 C ATOM 268 CD ARG A 18 1.745 8.855 2.121 1.00 0.00 C ATOM 269 NE ARG A 18 1.568 10.075 1.276 1.00 0.00 N ATOM 270 CZ ARG A 18 1.934 10.060 0.021 1.00 0.00 C ATOM 271 NH1 ARG A 18 3.163 9.742 -0.282 1.00 0.00 N ATOM 272 NH2 ARG A 18 1.056 10.363 -0.894 1.00 0.00 N ATOM 0 H ARG A 18 -1.609 7.068 1.519 1.00 0.00 H new ATOM 0 HA ARG A 18 0.461 6.269 2.006 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.024 7.492 4.792 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.571 7.081 4.079 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.327 9.072 2.728 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.825 9.590 3.944 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.725 8.864 2.598 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.699 7.957 1.504 1.00 0.00 H new ATOM 0 HE ARG A 18 1.162 10.919 1.679 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.826 9.509 0.457 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.460 9.727 -1.258 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.103 10.606 -0.625 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.323 10.357 -1.879 1.00 0.00 H new ATOM 286 N LYS A 19 -1.309 4.321 3.203 1.00 0.00 N ATOM 287 CA LYS A 19 -1.612 2.979 3.765 1.00 0.00 C ATOM 288 C LYS A 19 -1.747 1.951 2.630 1.00 0.00 C ATOM 289 O LYS A 19 -2.568 2.123 1.750 1.00 0.00 O ATOM 290 CB LYS A 19 -2.917 3.091 4.535 1.00 0.00 C ATOM 291 CG LYS A 19 -2.694 3.788 5.903 1.00 0.00 C ATOM 292 CD LYS A 19 -3.457 3.035 7.019 1.00 0.00 C ATOM 293 CE LYS A 19 -2.647 1.806 7.481 1.00 0.00 C ATOM 294 NZ LYS A 19 -1.402 2.239 8.178 1.00 0.00 N ATOM 0 H LYS A 19 -1.962 4.626 2.482 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.810 2.646 4.424 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.643 3.655 3.949 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.337 2.098 4.693 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.629 3.816 6.136 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.036 4.822 5.852 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.633 3.702 7.863 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.434 2.719 6.653 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.252 1.194 8.150 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.394 1.185 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.092 1.492 8.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.655 2.417 7.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.589 3.111 8.713 1.00 0.00 H new ATOM 308 N CYS A 20 -0.935 0.922 2.686 1.00 0.00 N ATOM 309 CA CYS A 20 -0.952 -0.152 1.664 1.00 0.00 C ATOM 310 C CYS A 20 -1.272 -1.472 2.380 1.00 0.00 C ATOM 311 O CYS A 20 -0.509 -1.924 3.213 1.00 0.00 O ATOM 312 CB CYS A 20 0.423 -0.167 1.018 1.00 0.00 C ATOM 313 SG CYS A 20 0.887 1.362 0.169 1.00 0.00 S ATOM 0 H CYS A 20 -0.244 0.786 3.423 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.703 0.002 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.167 -0.378 1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.463 -0.988 0.302 1.00 0.00 H new ATOM 318 N ASN A 21 -2.396 -2.048 2.036 1.00 0.00 N ATOM 319 CA ASN A 21 -2.837 -3.337 2.655 1.00 0.00 C ATOM 320 C ASN A 21 -1.950 -4.547 2.316 1.00 0.00 C ATOM 321 O ASN A 21 -0.946 -4.435 1.639 1.00 0.00 O ATOM 322 CB ASN A 21 -4.292 -3.607 2.207 1.00 0.00 C ATOM 323 CG ASN A 21 -4.390 -3.870 0.694 1.00 0.00 C ATOM 324 OD1 ASN A 21 -3.414 -3.983 -0.022 1.00 0.00 O ATOM 325 ND2 ASN A 21 -5.575 -3.975 0.168 1.00 0.00 N ATOM 0 H ASN A 21 -3.039 -1.673 1.339 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.756 -3.220 3.736 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.685 -4.466 2.751 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.916 -2.752 2.468 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.675 -4.150 -0.832 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.404 -3.883 0.755 1.00 0.00 H new ATOM 332 N ARG A 22 -2.391 -5.674 2.817 1.00 0.00 N ATOM 333 CA ARG A 22 -1.703 -6.978 2.626 1.00 0.00 C ATOM 334 C ARG A 22 -1.567 -7.386 1.153 1.00 0.00 C ATOM 335 O ARG A 22 -0.726 -8.196 0.812 1.00 0.00 O ATOM 336 CB ARG A 22 -2.493 -8.056 3.395 1.00 0.00 C ATOM 337 CG ARG A 22 -4.016 -7.958 3.084 1.00 0.00 C ATOM 338 CD ARG A 22 -4.656 -9.358 3.144 1.00 0.00 C ATOM 339 NE ARG A 22 -4.591 -9.855 4.551 1.00 0.00 N ATOM 340 CZ ARG A 22 -5.583 -9.624 5.369 1.00 0.00 C ATOM 341 NH1 ARG A 22 -5.620 -8.490 6.011 1.00 0.00 N ATOM 342 NH2 ARG A 22 -6.504 -10.537 5.515 1.00 0.00 N ATOM 0 H ARG A 22 -3.241 -5.739 3.377 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.687 -6.877 3.007 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.125 -9.045 3.123 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.328 -7.938 4.466 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.501 -7.296 3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.167 -7.522 2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.691 -9.315 2.806 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.131 -10.042 2.477 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.774 -10.374 4.873 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.882 -7.800 5.871 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.387 -8.293 6.654 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.441 -11.412 4.995 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.286 -10.375 6.149 1.00 0.00 H new ATOM 356 N PHE A 23 -2.400 -6.805 0.327 1.00 0.00 N ATOM 357 CA PHE A 23 -2.380 -7.110 -1.137 1.00 0.00 C ATOM 358 C PHE A 23 -1.404 -6.158 -1.849 1.00 0.00 C ATOM 359 O PHE A 23 -1.427 -6.040 -3.059 1.00 0.00 O ATOM 360 CB PHE A 23 -3.816 -6.935 -1.685 1.00 0.00 C ATOM 361 CG PHE A 23 -4.623 -8.247 -1.607 1.00 0.00 C ATOM 362 CD1 PHE A 23 -4.538 -9.087 -0.508 1.00 0.00 C ATOM 363 CD2 PHE A 23 -5.457 -8.602 -2.653 1.00 0.00 C ATOM 364 CE1 PHE A 23 -5.273 -10.253 -0.456 1.00 0.00 C ATOM 365 CE2 PHE A 23 -6.193 -9.767 -2.601 1.00 0.00 C ATOM 366 CZ PHE A 23 -6.101 -10.595 -1.503 1.00 0.00 C ATOM 0 H PHE A 23 -3.103 -6.122 0.609 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.045 -8.132 -1.314 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.329 -6.158 -1.118 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.771 -6.597 -2.720 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.890 -8.826 0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.532 -7.960 -3.518 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.199 -10.899 0.407 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.843 -10.031 -3.422 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.676 -11.508 -1.463 1.00 0.00 H new ATOM 376 N ASN A 24 -0.573 -5.515 -1.061 1.00 0.00 N ATOM 377 CA ASN A 24 0.444 -4.546 -1.582 1.00 0.00 C ATOM 378 C ASN A 24 -0.214 -3.536 -2.527 1.00 0.00 C ATOM 379 O ASN A 24 0.337 -3.136 -3.533 1.00 0.00 O ATOM 380 CB ASN A 24 1.555 -5.344 -2.306 1.00 0.00 C ATOM 381 CG ASN A 24 2.211 -6.289 -1.293 1.00 0.00 C ATOM 382 OD1 ASN A 24 3.282 -6.028 -0.782 1.00 0.00 O ATOM 383 ND2 ASN A 24 1.597 -7.398 -0.979 1.00 0.00 N ATOM 0 H ASN A 24 -0.559 -5.626 -0.047 1.00 0.00 H new ATOM 0 HA ASN A 24 0.881 -3.983 -0.757 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.135 -5.911 -3.137 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.297 -4.665 -2.727 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.017 -8.041 -0.307 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.698 -7.621 -1.405 1.00 0.00 H new ATOM 390 N LYS A 25 -1.404 -3.174 -2.131 1.00 0.00 N ATOM 391 CA LYS A 25 -2.247 -2.202 -2.874 1.00 0.00 C ATOM 392 C LYS A 25 -2.650 -1.133 -1.857 1.00 0.00 C ATOM 393 O LYS A 25 -2.679 -1.405 -0.673 1.00 0.00 O ATOM 394 CB LYS A 25 -3.457 -2.961 -3.423 1.00 0.00 C ATOM 395 CG LYS A 25 -3.112 -3.506 -4.830 1.00 0.00 C ATOM 396 CD LYS A 25 -4.388 -4.008 -5.545 1.00 0.00 C ATOM 397 CE LYS A 25 -4.822 -5.379 -4.989 1.00 0.00 C ATOM 398 NZ LYS A 25 -3.744 -6.390 -5.193 1.00 0.00 N ATOM 0 H LYS A 25 -1.842 -3.532 -1.282 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.739 -1.731 -3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.722 -3.781 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.323 -2.301 -3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.640 -2.723 -5.424 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.392 -4.320 -4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.193 -3.285 -5.413 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.203 -4.087 -6.616 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.051 -5.292 -3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.735 -5.707 -5.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.120 -7.341 -5.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.404 -6.341 -6.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.956 -6.193 -4.543 1.00 0.00 H new ATOM 412 N CYS A 26 -2.957 0.049 -2.326 1.00 0.00 N ATOM 413 CA CYS A 26 -3.351 1.137 -1.392 1.00 0.00 C ATOM 414 C CYS A 26 -4.701 0.901 -0.713 1.00 0.00 C ATOM 415 O CYS A 26 -5.436 -0.009 -1.048 1.00 0.00 O ATOM 416 CB CYS A 26 -3.386 2.446 -2.172 1.00 0.00 C ATOM 417 SG CYS A 26 -1.797 3.146 -2.670 1.00 0.00 S ATOM 0 H CYS A 26 -2.951 0.304 -3.314 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.613 1.168 -0.590 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.984 2.289 -3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.908 3.187 -1.567 1.00 0.00 H new ATOM 422 N VAL A 27 -4.955 1.759 0.238 1.00 0.00 N ATOM 423 CA VAL A 27 -6.219 1.720 1.037 1.00 0.00 C ATOM 424 C VAL A 27 -6.930 3.092 0.941 1.00 0.00 C ATOM 425 O VAL A 27 -8.138 3.091 1.118 1.00 0.00 O ATOM 426 CB VAL A 27 -5.841 1.375 2.507 1.00 0.00 C ATOM 427 CG1 VAL A 27 -7.114 1.236 3.373 1.00 0.00 C ATOM 428 CG2 VAL A 27 -5.079 0.029 2.532 1.00 0.00 C ATOM 429 OXT VAL A 27 -6.237 4.066 0.694 1.00 0.00 O ATOM 0 H VAL A 27 -4.319 2.510 0.504 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.906 0.965 0.656 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.219 2.176 2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.832 0.995 4.398 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.667 2.175 3.360 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.742 0.440 2.972 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.811 -0.218 3.559 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.715 -0.757 2.123 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.173 0.112 1.931 1.00 0.00 H new