USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 184 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 6 ASN : amide:sc= -0.63 K(o=-0.63,f=-1.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.393 X(o=0.39,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N VAL A 4 -5.950 -5.176 0.431 1.00 0.00 N ATOM 40 CA VAL A 4 -5.875 -4.554 1.732 1.00 0.00 C ATOM 41 C VAL A 4 -6.765 -3.315 1.705 1.00 0.00 C ATOM 42 O VAL A 4 -6.920 -2.686 0.656 1.00 0.00 O ATOM 43 CB VAL A 4 -4.420 -4.182 2.100 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.866 -3.128 1.168 1.00 0.00 C ATOM 45 CG2 VAL A 4 -4.315 -3.723 3.543 1.00 0.00 C ATOM 0 HA VAL A 4 -6.218 -5.252 2.496 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.819 -5.084 1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.842 -2.890 1.455 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.878 -3.504 0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.479 -2.229 1.231 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.279 -3.469 3.770 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.945 -2.846 3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.645 -4.524 4.205 1.00 0.00 H new ATOM 55 N GLU A 5 -7.391 -3.010 2.826 1.00 0.00 N ATOM 56 CA GLU A 5 -8.336 -1.906 2.897 1.00 0.00 C ATOM 57 C GLU A 5 -7.623 -0.567 3.018 1.00 0.00 C ATOM 58 O GLU A 5 -6.422 -0.506 3.296 1.00 0.00 O ATOM 59 CB GLU A 5 -9.276 -2.103 4.086 1.00 0.00 C ATOM 60 CG GLU A 5 -10.159 -3.328 3.968 1.00 0.00 C ATOM 61 CD GLU A 5 -10.785 -3.715 5.285 1.00 0.00 C ATOM 62 OE1 GLU A 5 -11.808 -3.109 5.669 1.00 0.00 O ATOM 63 OE2 GLU A 5 -10.256 -4.628 5.945 1.00 0.00 O ATOM 0 H GLU A 5 -7.263 -3.512 3.705 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.912 -1.897 1.971 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.683 -2.180 4.998 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.907 -1.220 4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.945 -3.137 3.237 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.569 -4.163 3.590 1.00 0.00 H new ATOM 70 N ASN A 6 -8.382 0.500 2.807 1.00 0.00 N ATOM 71 CA ASN A 6 -7.867 1.861 2.907 1.00 0.00 C ATOM 72 C ASN A 6 -7.327 2.128 4.303 1.00 0.00 C ATOM 73 O ASN A 6 -8.023 1.944 5.305 1.00 0.00 O ATOM 74 CB ASN A 6 -8.969 2.871 2.555 1.00 0.00 C ATOM 75 CG ASN A 6 -8.572 4.317 2.811 1.00 0.00 C ATOM 76 OD1 ASN A 6 -7.404 4.691 2.709 1.00 0.00 O ATOM 77 ND2 ASN A 6 -9.551 5.147 3.133 1.00 0.00 N ATOM 0 H ASN A 6 -9.371 0.448 2.562 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.048 1.975 2.197 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.234 2.756 1.504 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.862 2.640 3.136 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.349 6.132 3.306 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.508 4.802 3.209 1.00 0.00 H new ATOM 84 N GLY A 7 -6.079 2.558 4.354 1.00 0.00 N ATOM 85 CA GLY A 7 -5.413 2.779 5.617 1.00 0.00 C ATOM 86 C GLY A 7 -4.448 1.660 5.933 1.00 0.00 C ATOM 87 O GLY A 7 -3.685 1.736 6.895 1.00 0.00 O ATOM 0 H GLY A 7 -5.509 2.760 3.533 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.876 3.727 5.586 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.154 2.858 6.412 1.00 0.00 H new ATOM 91 N GLY A 8 -4.484 0.617 5.114 1.00 0.00 N ATOM 92 CA GLY A 8 -3.581 -0.499 5.286 1.00 0.00 C ATOM 93 C GLY A 8 -2.166 -0.156 4.882 1.00 0.00 C ATOM 94 O GLY A 8 -1.946 0.765 4.088 1.00 0.00 O ATOM 0 H GLY A 8 -5.128 0.526 4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.593 -0.816 6.329 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.932 -1.343 4.692 1.00 0.00 H new ATOM 98 N PHE A 9 -1.206 -0.881 5.431 1.00 0.00 N ATOM 99 CA PHE A 9 0.194 -0.647 5.124 1.00 0.00 C ATOM 100 C PHE A 9 0.674 -1.621 4.059 1.00 0.00 C ATOM 101 O PHE A 9 0.590 -2.838 4.234 1.00 0.00 O ATOM 102 CB PHE A 9 1.045 -0.791 6.389 1.00 0.00 C ATOM 103 CG PHE A 9 2.497 -0.449 6.185 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.409 -1.420 5.798 1.00 0.00 C ATOM 105 CD2 PHE A 9 2.949 0.848 6.377 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.739 -1.105 5.606 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.281 1.167 6.186 1.00 0.00 C ATOM 108 CZ PHE A 9 5.175 0.189 5.800 1.00 0.00 C ATOM 0 H PHE A 9 -1.372 -1.639 6.093 1.00 0.00 H new ATOM 0 HA PHE A 9 0.299 0.368 4.742 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.635 -0.147 7.167 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.970 -1.816 6.752 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.074 -2.435 5.645 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.253 1.617 6.679 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.438 -1.871 5.304 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.621 2.181 6.339 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.215 0.437 5.650 1.00 0.00 H new ATOM 118 N CYS A 10 1.174 -1.088 2.961 1.00 0.00 N ATOM 119 CA CYS A 10 1.744 -1.914 1.912 1.00 0.00 C ATOM 120 C CYS A 10 3.217 -1.573 1.739 1.00 0.00 C ATOM 121 O CYS A 10 3.580 -0.403 1.674 1.00 0.00 O ATOM 122 CB CYS A 10 0.984 -1.724 0.589 1.00 0.00 C ATOM 123 SG CYS A 10 0.755 0.016 0.088 1.00 0.00 S ATOM 0 H CYS A 10 1.198 -0.086 2.771 1.00 0.00 H new ATOM 0 HA CYS A 10 1.651 -2.961 2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.521 -2.248 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.005 -2.195 0.677 1.00 0.00 H new ATOM 128 N PRO A 11 4.093 -2.586 1.716 1.00 0.00 N ATOM 129 CA PRO A 11 5.518 -2.381 1.455 1.00 0.00 C ATOM 130 C PRO A 11 5.736 -1.820 0.058 1.00 0.00 C ATOM 131 O PRO A 11 4.816 -1.835 -0.760 1.00 0.00 O ATOM 132 CB PRO A 11 6.119 -3.783 1.578 1.00 0.00 C ATOM 133 CG PRO A 11 4.969 -4.703 1.348 1.00 0.00 C ATOM 134 CD PRO A 11 3.775 -4.002 1.934 1.00 0.00 C ATOM 0 HA PRO A 11 5.973 -1.666 2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.908 -3.943 0.843 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.563 -3.940 2.561 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.828 -4.898 0.285 1.00 0.00 H new ATOM 0 HG3 PRO A 11 5.134 -5.667 1.829 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.850 -4.291 1.434 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.650 -4.231 2.992 1.00 0.00 H new ATOM 142 N ASP A 12 6.948 -1.337 -0.195 1.00 0.00 N ATOM 143 CA ASP A 12 7.297 -0.695 -1.464 1.00 0.00 C ATOM 144 C ASP A 12 6.755 -1.487 -2.654 1.00 0.00 C ATOM 145 O ASP A 12 7.236 -2.583 -2.951 1.00 0.00 O ATOM 146 CB ASP A 12 8.811 -0.550 -1.580 1.00 0.00 C ATOM 147 CG ASP A 12 9.225 0.137 -2.863 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.362 -0.542 -3.897 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.419 1.368 -2.843 1.00 0.00 O ATOM 0 H ASP A 12 7.718 -1.378 0.472 1.00 0.00 H new ATOM 0 HA ASP A 12 6.838 0.294 -1.478 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.186 0.018 -0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.273 -1.536 -1.533 1.00 0.00 H new ATOM 154 N PRO A 13 5.738 -0.937 -3.343 1.00 0.00 N ATOM 155 CA PRO A 13 5.001 -1.651 -4.397 1.00 0.00 C ATOM 156 C PRO A 13 5.874 -2.096 -5.562 1.00 0.00 C ATOM 157 O PRO A 13 5.597 -3.105 -6.209 1.00 0.00 O ATOM 158 CB PRO A 13 3.973 -0.623 -4.880 1.00 0.00 C ATOM 159 CG PRO A 13 3.851 0.357 -3.769 1.00 0.00 C ATOM 160 CD PRO A 13 5.210 0.426 -3.136 1.00 0.00 C ATOM 0 HA PRO A 13 4.570 -2.574 -4.008 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.303 -0.138 -5.799 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.015 -1.096 -5.095 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.543 1.334 -4.141 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.099 0.039 -3.047 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.839 1.180 -3.610 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.151 0.680 -2.078 1.00 0.00 H new ATOM 168 N GLU A 14 6.926 -1.350 -5.825 1.00 0.00 N ATOM 169 CA GLU A 14 7.782 -1.641 -6.961 1.00 0.00 C ATOM 170 C GLU A 14 8.797 -2.731 -6.629 1.00 0.00 C ATOM 171 O GLU A 14 9.289 -3.424 -7.521 1.00 0.00 O ATOM 172 CB GLU A 14 8.487 -0.370 -7.431 1.00 0.00 C ATOM 173 CG GLU A 14 7.526 0.722 -7.883 1.00 0.00 C ATOM 174 CD GLU A 14 6.566 0.253 -8.963 1.00 0.00 C ATOM 175 OE1 GLU A 14 5.488 -0.279 -8.624 1.00 0.00 O ATOM 176 OE2 GLU A 14 6.883 0.411 -10.159 1.00 0.00 O ATOM 0 H GLU A 14 7.210 -0.541 -5.272 1.00 0.00 H new ATOM 0 HA GLU A 14 7.154 -2.013 -7.771 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.107 0.014 -6.621 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.157 -0.618 -8.254 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.955 1.075 -7.024 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.098 1.571 -8.256 1.00 0.00 H new ATOM 183 N LYS A 15 9.115 -2.879 -5.350 1.00 0.00 N ATOM 184 CA LYS A 15 10.068 -3.894 -4.919 1.00 0.00 C ATOM 185 C LYS A 15 9.359 -5.159 -4.431 1.00 0.00 C ATOM 186 O LYS A 15 9.743 -6.270 -4.793 1.00 0.00 O ATOM 187 CB LYS A 15 10.974 -3.331 -3.813 1.00 0.00 C ATOM 188 CG LYS A 15 12.050 -4.294 -3.320 1.00 0.00 C ATOM 189 CD LYS A 15 12.932 -3.651 -2.257 1.00 0.00 C ATOM 190 CE LYS A 15 13.657 -2.423 -2.793 1.00 0.00 C ATOM 191 NZ LYS A 15 14.519 -1.791 -1.761 1.00 0.00 N ATOM 0 H LYS A 15 8.729 -2.312 -4.595 1.00 0.00 H new ATOM 0 HA LYS A 15 10.679 -4.167 -5.779 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.457 -2.426 -4.183 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.353 -3.038 -2.967 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.579 -5.188 -2.911 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.666 -4.614 -4.160 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.321 -3.368 -1.400 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.662 -4.378 -1.901 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.267 -2.708 -3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 15 12.926 -1.697 -3.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.994 -0.960 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.934 -1.496 -0.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 15.233 -2.475 -1.439 1.00 0.00 H new ATOM 205 N MET A 16 8.319 -4.995 -3.618 1.00 0.00 N ATOM 206 CA MET A 16 7.662 -6.143 -2.990 1.00 0.00 C ATOM 207 C MET A 16 6.262 -6.397 -3.541 1.00 0.00 C ATOM 208 O MET A 16 5.556 -7.290 -3.066 1.00 0.00 O ATOM 209 CB MET A 16 7.603 -5.962 -1.471 1.00 0.00 C ATOM 210 CG MET A 16 8.956 -6.114 -0.797 1.00 0.00 C ATOM 211 SD MET A 16 8.872 -5.949 0.996 1.00 0.00 S ATOM 212 CE MET A 16 10.594 -6.190 1.431 1.00 0.00 C ATOM 0 H MET A 16 7.915 -4.090 -3.379 1.00 0.00 H new ATOM 0 HA MET A 16 8.266 -7.018 -3.231 1.00 0.00 H new ATOM 0 HB2 MET A 16 7.200 -4.975 -1.245 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.911 -6.692 -1.051 1.00 0.00 H new ATOM 0 HG2 MET A 16 9.373 -7.089 -1.047 1.00 0.00 H new ATOM 0 HG3 MET A 16 9.640 -5.364 -1.194 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.710 -6.117 2.512 1.00 0.00 H new ATOM 0 HE2 MET A 16 10.919 -7.175 1.097 1.00 0.00 H new ATOM 0 HE3 MET A 16 11.202 -5.424 0.949 1.00 0.00 H new ATOM 222 N GLY A 17 5.860 -5.625 -4.538 1.00 0.00 N ATOM 223 CA GLY A 17 4.569 -5.843 -5.157 1.00 0.00 C ATOM 224 C GLY A 17 3.514 -4.883 -4.652 1.00 0.00 C ATOM 225 O GLY A 17 3.489 -4.538 -3.471 1.00 0.00 O ATOM 0 H GLY A 17 6.402 -4.854 -4.929 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.665 -5.736 -6.237 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.246 -6.866 -4.965 1.00 0.00 H new ATOM 229 N ASP A 18 2.647 -4.451 -5.551 1.00 0.00 N ATOM 230 CA ASP A 18 1.581 -3.520 -5.212 1.00 0.00 C ATOM 231 C ASP A 18 0.313 -4.278 -4.860 1.00 0.00 C ATOM 232 O ASP A 18 -0.237 -5.003 -5.694 1.00 0.00 O ATOM 233 CB ASP A 18 1.307 -2.579 -6.389 1.00 0.00 C ATOM 234 CG ASP A 18 0.194 -1.584 -6.107 1.00 0.00 C ATOM 235 OD1 ASP A 18 -0.981 -1.904 -6.397 1.00 0.00 O ATOM 236 OD2 ASP A 18 0.489 -0.472 -5.623 1.00 0.00 O ATOM 0 H ASP A 18 2.660 -4.733 -6.531 1.00 0.00 H new ATOM 0 HA ASP A 18 1.896 -2.932 -4.350 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.220 -2.035 -6.632 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.045 -3.170 -7.266 1.00 0.00 H new ATOM 241 N TRP A 19 -0.147 -4.129 -3.629 1.00 0.00 N ATOM 242 CA TRP A 19 -1.394 -4.739 -3.218 1.00 0.00 C ATOM 243 C TRP A 19 -2.248 -3.742 -2.447 1.00 0.00 C ATOM 244 O TRP A 19 -1.908 -3.312 -1.348 1.00 0.00 O ATOM 245 CB TRP A 19 -1.141 -6.013 -2.399 1.00 0.00 C ATOM 246 CG TRP A 19 -0.197 -5.850 -1.243 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.137 -5.575 -1.308 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.510 -5.988 0.150 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.669 -5.515 -0.049 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.681 -5.765 0.866 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.680 -6.269 0.864 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.736 -5.821 2.257 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.621 -6.325 2.243 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.421 -6.098 2.926 1.00 0.00 C ATOM 0 H TRP A 19 0.325 -3.592 -2.901 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.944 -5.031 -4.112 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -2.095 -6.378 -2.020 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.747 -6.782 -3.064 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.693 -5.426 -2.222 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.645 -5.316 0.173 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.612 -6.439 0.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.661 -5.651 2.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.517 -6.548 2.804 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.410 -6.143 4.005 1.00 0.00 H new ATOM 265 N CYS A 20 -3.350 -3.374 -3.068 1.00 0.00 N ATOM 266 CA CYS A 20 -4.312 -2.447 -2.505 1.00 0.00 C ATOM 267 C CYS A 20 -5.620 -2.621 -3.243 1.00 0.00 C ATOM 268 O CYS A 20 -5.633 -3.155 -4.353 1.00 0.00 O ATOM 269 CB CYS A 20 -3.805 -1.012 -2.686 1.00 0.00 C ATOM 270 SG CYS A 20 -4.933 0.304 -2.112 1.00 0.00 S ATOM 0 H CYS A 20 -3.607 -3.716 -3.994 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.450 -2.641 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.858 -0.911 -2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.596 -0.851 -3.744 1.00 0.00 H new ATOM 275 N CYS A 21 -6.718 -2.202 -2.655 1.00 0.00 N ATOM 276 CA CYS A 21 -7.904 -2.018 -3.452 1.00 0.00 C ATOM 277 C CYS A 21 -8.037 -0.537 -3.706 1.00 0.00 C ATOM 278 O CYS A 21 -8.448 0.232 -2.839 1.00 0.00 O ATOM 279 CB CYS A 21 -9.155 -2.590 -2.789 1.00 0.00 C ATOM 280 SG CYS A 21 -9.853 -4.037 -3.669 1.00 0.00 S ATOM 0 H CYS A 21 -6.813 -1.989 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.808 -2.567 -4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.914 -2.879 -1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.914 -1.810 -2.730 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.909 -4.460 -3.039 1.00 0.00 H new ATOM 285 N GLY A 22 -7.691 -0.159 -4.912 1.00 0.00 N ATOM 286 CA GLY A 22 -7.545 1.232 -5.241 1.00 0.00 C ATOM 287 C GLY A 22 -6.122 1.525 -5.651 1.00 0.00 C ATOM 288 O GLY A 22 -5.667 1.049 -6.690 1.00 0.00 O ATOM 0 H GLY A 22 -7.505 -0.800 -5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.226 1.495 -6.051 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.818 1.847 -4.383 1.00 0.00 H new ATOM 292 N ARG A 23 -5.404 2.281 -4.830 1.00 0.00 N ATOM 293 CA ARG A 23 -4.015 2.622 -5.122 1.00 0.00 C ATOM 294 C ARG A 23 -3.190 2.685 -3.838 1.00 0.00 C ATOM 295 O ARG A 23 -3.680 3.140 -2.803 1.00 0.00 O ATOM 296 CB ARG A 23 -3.937 3.968 -5.844 1.00 0.00 C ATOM 297 CG ARG A 23 -4.646 3.990 -7.187 1.00 0.00 C ATOM 298 CD ARG A 23 -4.569 5.357 -7.841 1.00 0.00 C ATOM 299 NE ARG A 23 -3.196 5.731 -8.171 1.00 0.00 N ATOM 300 CZ ARG A 23 -2.831 6.956 -8.540 1.00 0.00 C ATOM 301 NH1 ARG A 23 -3.736 7.923 -8.635 1.00 0.00 N ATOM 302 NH2 ARG A 23 -1.560 7.212 -8.817 1.00 0.00 N ATOM 0 H ARG A 23 -5.759 2.670 -3.957 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.607 1.843 -5.766 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.369 4.738 -5.204 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.889 4.228 -5.993 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.199 3.246 -7.846 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.691 3.710 -7.051 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.173 5.359 -8.748 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.997 6.103 -7.172 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.475 5.011 -8.115 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.715 7.728 -8.425 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.452 8.861 -8.918 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.863 6.470 -8.747 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.279 8.151 -9.100 1.00 0.00 H new ATOM 316 N CYS A 24 -1.942 2.235 -3.908 1.00 0.00 N ATOM 317 CA CYS A 24 -1.037 2.323 -2.770 1.00 0.00 C ATOM 318 C CYS A 24 -0.117 3.535 -2.918 1.00 0.00 C ATOM 319 O CYS A 24 0.733 3.583 -3.809 1.00 0.00 O ATOM 320 CB CYS A 24 -0.210 1.038 -2.614 1.00 0.00 C ATOM 321 SG CYS A 24 -0.766 -0.052 -1.259 1.00 0.00 S ATOM 0 H CYS A 24 -1.535 1.807 -4.740 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.639 2.444 -1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.245 0.481 -3.550 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.832 1.309 -2.443 1.00 0.00 H new ATOM 326 N ILE A 25 -0.319 4.520 -2.052 1.00 0.00 N ATOM 327 CA ILE A 25 0.472 5.740 -2.061 1.00 0.00 C ATOM 328 C ILE A 25 1.329 5.816 -0.803 1.00 0.00 C ATOM 329 O ILE A 25 0.799 5.919 0.307 1.00 0.00 O ATOM 330 CB ILE A 25 -0.409 7.019 -2.137 1.00 0.00 C ATOM 331 CG1 ILE A 25 -1.165 7.115 -3.469 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.446 8.262 -1.936 1.00 0.00 C ATOM 333 CD1 ILE A 25 -2.341 6.177 -3.599 1.00 0.00 C ATOM 0 H ILE A 25 -1.035 4.494 -1.326 1.00 0.00 H new ATOM 0 HA ILE A 25 1.097 5.702 -2.953 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.148 6.953 -1.338 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.518 8.138 -3.597 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.467 6.915 -4.282 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.184 9.150 -1.992 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.927 8.219 -0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.208 8.309 -2.714 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.812 6.317 -4.572 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.997 5.147 -3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.064 6.389 -2.812 1.00 0.00 H new ATOM 345 N ARG A 26 2.646 5.748 -0.985 1.00 0.00 N ATOM 346 CA ARG A 26 3.599 5.872 0.117 1.00 0.00 C ATOM 347 C ARG A 26 3.303 4.867 1.222 1.00 0.00 C ATOM 348 O ARG A 26 3.076 5.240 2.374 1.00 0.00 O ATOM 349 CB ARG A 26 3.597 7.297 0.676 1.00 0.00 C ATOM 350 CG ARG A 26 4.070 8.334 -0.322 1.00 0.00 C ATOM 351 CD ARG A 26 4.094 9.721 0.294 1.00 0.00 C ATOM 352 NE ARG A 26 5.069 9.824 1.378 1.00 0.00 N ATOM 353 CZ ARG A 26 5.311 10.943 2.061 1.00 0.00 C ATOM 354 NH1 ARG A 26 4.627 12.051 1.791 1.00 0.00 N ATOM 355 NH2 ARG A 26 6.232 10.952 3.017 1.00 0.00 N ATOM 0 H ARG A 26 3.082 5.606 -1.896 1.00 0.00 H new ATOM 0 HA ARG A 26 4.591 5.654 -0.278 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.588 7.550 1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.236 7.334 1.558 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.068 8.073 -0.675 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.413 8.331 -1.192 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.330 10.455 -0.476 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.102 9.966 0.674 1.00 0.00 H new ATOM 0 HE ARG A 26 5.597 8.988 1.627 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.916 12.046 1.060 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.814 12.906 2.315 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.755 10.102 3.229 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.417 11.809 3.539 1.00 0.00 H new ATOM 369 N ASN A 27 3.284 3.595 0.845 1.00 0.00 N ATOM 370 CA ASN A 27 3.115 2.485 1.784 1.00 0.00 C ATOM 371 C ASN A 27 1.731 2.472 2.427 1.00 0.00 C ATOM 372 O ASN A 27 1.526 1.832 3.457 1.00 0.00 O ATOM 373 CB ASN A 27 4.197 2.514 2.869 1.00 0.00 C ATOM 374 CG ASN A 27 5.592 2.345 2.301 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.295 3.322 2.041 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.987 1.105 2.068 1.00 0.00 N ATOM 0 H ASN A 27 3.386 3.299 -0.126 1.00 0.00 H new ATOM 0 HA ASN A 27 3.217 1.569 1.203 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.140 3.459 3.409 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.004 1.721 3.592 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.905 0.931 1.658 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.374 0.323 2.298 1.00 0.00 H new ATOM 383 N GLU A 28 0.782 3.156 1.813 1.00 0.00 N ATOM 384 CA GLU A 28 -0.581 3.170 2.315 1.00 0.00 C ATOM 385 C GLU A 28 -1.547 2.829 1.195 1.00 0.00 C ATOM 386 O GLU A 28 -1.340 3.214 0.049 1.00 0.00 O ATOM 387 CB GLU A 28 -0.927 4.543 2.911 1.00 0.00 C ATOM 388 CG GLU A 28 -2.351 4.648 3.446 1.00 0.00 C ATOM 389 CD GLU A 28 -2.691 6.037 3.943 1.00 0.00 C ATOM 390 OE1 GLU A 28 -2.390 6.343 5.114 1.00 0.00 O ATOM 391 OE2 GLU A 28 -3.265 6.828 3.168 1.00 0.00 O ATOM 0 H GLU A 28 0.929 3.708 0.968 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.668 2.422 3.103 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.229 4.763 3.719 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.780 5.306 2.147 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.051 4.367 2.659 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.482 3.934 4.259 1.00 0.00 H new ATOM 398 N CYS A 29 -2.612 2.137 1.536 1.00 0.00 N ATOM 399 CA CYS A 29 -3.621 1.765 0.564 1.00 0.00 C ATOM 400 C CYS A 29 -4.798 2.709 0.684 1.00 0.00 C ATOM 401 O CYS A 29 -5.306 2.938 1.778 1.00 0.00 O ATOM 402 CB CYS A 29 -4.074 0.326 0.811 1.00 0.00 C ATOM 403 SG CYS A 29 -5.460 -0.235 -0.232 1.00 0.00 S ATOM 0 H CYS A 29 -2.804 1.818 2.486 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.204 1.832 -0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.225 -0.339 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.363 0.226 1.857 1.00 0.00 H new ATOM 408 N ARG A 30 -5.201 3.285 -0.436 1.00 0.00 N ATOM 409 CA ARG A 30 -6.288 4.247 -0.448 1.00 0.00 C ATOM 410 C ARG A 30 -7.334 3.845 -1.472 1.00 0.00 C ATOM 411 O ARG A 30 -7.000 3.415 -2.581 1.00 0.00 O ATOM 412 CB ARG A 30 -5.767 5.652 -0.765 1.00 0.00 C ATOM 413 CG ARG A 30 -4.683 6.139 0.184 1.00 0.00 C ATOM 414 CD ARG A 30 -4.251 7.562 -0.142 1.00 0.00 C ATOM 415 NE ARG A 30 -3.238 8.050 0.793 1.00 0.00 N ATOM 416 CZ ARG A 30 -2.536 9.169 0.617 1.00 0.00 C ATOM 417 NH1 ARG A 30 -2.713 9.905 -0.472 1.00 0.00 N ATOM 418 NH2 ARG A 30 -1.654 9.550 1.535 1.00 0.00 N ATOM 0 H ARG A 30 -4.790 3.102 -1.351 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.742 4.259 0.543 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.376 5.662 -1.782 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.602 6.353 -0.737 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.050 6.095 1.209 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.821 5.474 0.125 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.856 7.598 -1.157 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.119 8.221 -0.114 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.057 7.499 1.632 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.389 9.615 -1.179 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.173 10.761 -0.602 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.515 8.986 2.373 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.116 10.406 1.401 1.00 0.00 H new