USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 136:sc= 0.015 (180deg=-0.332) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -35:sc= 0.253 USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.27 USER MOD Single : A 23 SER OG : rot 56:sc= 0.12 USER MOD Single : A 25 HIS : no HD1:sc= -0.0639 X(o=-0.064,f=-0.47) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.194 -19.466 18.457 1.00 0.00 N ATOM 2 CA MET A 1 -4.485 -18.238 17.648 1.00 0.00 C ATOM 3 C MET A 1 -3.182 -17.563 17.189 1.00 0.00 C ATOM 4 O MET A 1 -2.179 -17.606 17.879 1.00 0.00 O ATOM 5 CB MET A 1 -5.316 -17.305 18.551 1.00 0.00 C ATOM 6 CG MET A 1 -4.523 -16.866 19.793 1.00 0.00 C ATOM 7 SD MET A 1 -4.459 -15.058 19.859 1.00 0.00 S ATOM 8 CE MET A 1 -2.845 -14.913 20.666 1.00 0.00 C ATOM 0 H1 MET A 1 -4.813 -19.486 19.293 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.367 -20.312 17.878 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.200 -19.453 18.763 1.00 0.00 H new ATOM 0 HA MET A 1 -5.036 -18.485 16.741 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.621 -16.426 17.984 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.227 -17.816 18.862 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.993 -17.257 20.695 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.513 -17.275 19.757 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.602 -13.860 20.807 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.877 -15.411 21.635 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.083 -15.381 20.042 1.00 0.00 H new ATOM 20 N ASP A 2 -3.200 -16.947 16.029 1.00 0.00 N ATOM 21 CA ASP A 2 -1.976 -16.262 15.498 1.00 0.00 C ATOM 22 C ASP A 2 -2.358 -14.964 14.766 1.00 0.00 C ATOM 23 O ASP A 2 -3.526 -14.666 14.586 1.00 0.00 O ATOM 24 CB ASP A 2 -1.348 -17.272 14.531 1.00 0.00 C ATOM 25 CG ASP A 2 0.177 -17.158 14.583 1.00 0.00 C ATOM 26 OD1 ASP A 2 0.769 -17.796 15.436 1.00 0.00 O ATOM 27 OD2 ASP A 2 0.723 -16.432 13.768 1.00 0.00 O ATOM 0 H ASP A 2 -4.018 -16.889 15.422 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.286 -15.975 16.291 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.656 -18.283 14.796 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.702 -17.087 13.517 1.00 0.00 H new ATOM 32 N ARG A 3 -1.380 -14.194 14.343 1.00 0.00 N ATOM 33 CA ARG A 3 -1.670 -12.913 13.621 1.00 0.00 C ATOM 34 C ARG A 3 -1.193 -12.994 12.161 1.00 0.00 C ATOM 35 O ARG A 3 -0.041 -12.733 11.859 1.00 0.00 O ATOM 36 CB ARG A 3 -0.908 -11.838 14.406 1.00 0.00 C ATOM 37 CG ARG A 3 -1.391 -10.447 13.985 1.00 0.00 C ATOM 38 CD ARG A 3 -1.838 -9.644 15.213 1.00 0.00 C ATOM 39 NE ARG A 3 -0.606 -8.986 15.747 1.00 0.00 N ATOM 40 CZ ARG A 3 -0.009 -8.040 15.064 1.00 0.00 C ATOM 41 NH1 ARG A 3 -0.610 -6.892 14.873 1.00 0.00 N ATOM 42 NH2 ARG A 3 1.188 -8.249 14.578 1.00 0.00 N ATOM 0 H ARG A 3 -0.389 -14.400 14.468 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.736 -12.693 13.574 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -1.062 -11.978 15.476 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.163 -11.932 14.223 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.591 -9.918 13.468 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -2.219 -10.539 13.282 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.590 -8.903 14.942 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -2.288 -10.295 15.962 1.00 0.00 H new ATOM 0 HE ARG A 3 -0.228 -9.275 16.649 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -1.542 -6.734 15.256 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -0.146 -6.156 14.342 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.652 -9.145 14.732 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.657 -7.516 14.046 1.00 0.00 H new ATOM 56 N GLU A 4 -2.076 -13.350 11.255 1.00 0.00 N ATOM 57 CA GLU A 4 -1.693 -13.448 9.808 1.00 0.00 C ATOM 58 C GLU A 4 -1.903 -12.090 9.120 1.00 0.00 C ATOM 59 O GLU A 4 -0.971 -11.523 8.577 1.00 0.00 O ATOM 60 CB GLU A 4 -2.607 -14.525 9.209 1.00 0.00 C ATOM 61 CG GLU A 4 -2.195 -15.902 9.742 1.00 0.00 C ATOM 62 CD GLU A 4 -3.035 -16.996 9.077 1.00 0.00 C ATOM 63 OE1 GLU A 4 -4.185 -17.147 9.458 1.00 0.00 O ATOM 64 OE2 GLU A 4 -2.515 -17.667 8.202 1.00 0.00 O ATOM 0 H GLU A 4 -3.050 -13.578 11.457 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.644 -13.710 9.674 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.646 -14.320 9.467 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.540 -14.510 8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.137 -16.075 9.545 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.328 -15.937 10.823 1.00 0.00 H new ATOM 71 N MET A 5 -3.110 -11.566 9.145 1.00 0.00 N ATOM 72 CA MET A 5 -3.383 -10.240 8.499 1.00 0.00 C ATOM 73 C MET A 5 -2.834 -9.095 9.372 1.00 0.00 C ATOM 74 O MET A 5 -2.296 -8.134 8.852 1.00 0.00 O ATOM 75 CB MET A 5 -4.911 -10.145 8.319 1.00 0.00 C ATOM 76 CG MET A 5 -5.646 -10.148 9.668 1.00 0.00 C ATOM 77 SD MET A 5 -7.250 -10.967 9.486 1.00 0.00 S ATOM 78 CE MET A 5 -7.253 -11.828 11.080 1.00 0.00 C ATOM 0 H MET A 5 -3.919 -12.002 9.587 1.00 0.00 H new ATOM 0 HA MET A 5 -2.886 -10.153 7.533 1.00 0.00 H new ATOM 0 HB2 MET A 5 -5.157 -9.234 7.773 1.00 0.00 H new ATOM 0 HB3 MET A 5 -5.258 -10.982 7.714 1.00 0.00 H new ATOM 0 HG2 MET A 5 -5.047 -10.663 10.419 1.00 0.00 H new ATOM 0 HG3 MET A 5 -5.786 -9.126 10.019 1.00 0.00 H new ATOM 0 HE1 MET A 5 -8.171 -12.407 11.179 1.00 0.00 H new ATOM 0 HE2 MET A 5 -6.395 -12.498 11.133 1.00 0.00 H new ATOM 0 HE3 MET A 5 -7.195 -11.098 11.888 1.00 0.00 H new ATOM 88 N ALA A 6 -2.964 -9.201 10.684 1.00 0.00 N ATOM 89 CA ALA A 6 -2.461 -8.148 11.634 1.00 0.00 C ATOM 90 C ALA A 6 -2.882 -6.731 11.199 1.00 0.00 C ATOM 91 O ALA A 6 -2.086 -5.809 11.242 1.00 0.00 O ATOM 92 CB ALA A 6 -0.937 -8.309 11.620 1.00 0.00 C ATOM 0 H ALA A 6 -3.410 -9.995 11.143 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.880 -8.272 12.633 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.488 -7.576 12.290 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.674 -9.313 11.952 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.564 -8.153 10.608 1.00 0.00 H new ATOM 98 N ALA A 7 -4.124 -6.568 10.781 1.00 0.00 N ATOM 99 CA ALA A 7 -4.646 -5.237 10.325 1.00 0.00 C ATOM 100 C ALA A 7 -3.807 -4.726 9.146 1.00 0.00 C ATOM 101 O ALA A 7 -2.824 -4.027 9.318 1.00 0.00 O ATOM 102 CB ALA A 7 -4.562 -4.292 11.529 1.00 0.00 C ATOM 0 H ALA A 7 -4.809 -7.322 10.738 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.677 -5.305 9.976 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.932 -3.307 11.245 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.169 -4.687 12.344 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.525 -4.210 11.855 1.00 0.00 H new ATOM 108 N SER A 8 -4.194 -5.084 7.947 1.00 0.00 N ATOM 109 CA SER A 8 -3.433 -4.645 6.730 1.00 0.00 C ATOM 110 C SER A 8 -4.016 -3.355 6.116 1.00 0.00 C ATOM 111 O SER A 8 -3.817 -3.100 4.940 1.00 0.00 O ATOM 112 CB SER A 8 -3.542 -5.808 5.731 1.00 0.00 C ATOM 113 OG SER A 8 -3.452 -7.058 6.410 1.00 0.00 O ATOM 0 H SER A 8 -5.010 -5.665 7.755 1.00 0.00 H new ATOM 0 HA SER A 8 -2.399 -4.414 6.986 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.488 -5.746 5.194 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.748 -5.733 4.988 1.00 0.00 H new ATOM 0 HG SER A 8 -2.825 -6.979 7.159 1.00 0.00 H new ATOM 119 N ALA A 9 -4.719 -2.545 6.894 1.00 0.00 N ATOM 120 CA ALA A 9 -5.321 -1.266 6.382 1.00 0.00 C ATOM 121 C ALA A 9 -5.969 -1.481 5.003 1.00 0.00 C ATOM 122 O ALA A 9 -5.492 -1.001 3.989 1.00 0.00 O ATOM 123 CB ALA A 9 -4.159 -0.268 6.322 1.00 0.00 C ATOM 0 H ALA A 9 -4.901 -2.726 7.881 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.120 -0.898 7.026 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.523 0.692 5.956 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.737 -0.140 7.319 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.390 -0.645 5.648 1.00 0.00 H new ATOM 129 N GLY A 10 -7.055 -2.221 4.974 1.00 0.00 N ATOM 130 CA GLY A 10 -7.764 -2.508 3.688 1.00 0.00 C ATOM 131 C GLY A 10 -6.925 -3.445 2.800 1.00 0.00 C ATOM 132 O GLY A 10 -7.175 -3.539 1.614 1.00 0.00 O ATOM 0 H GLY A 10 -7.483 -2.642 5.798 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.732 -2.965 3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.959 -1.575 3.159 1.00 0.00 H new ATOM 136 N GLY A 11 -5.940 -4.127 3.356 1.00 0.00 N ATOM 137 CA GLY A 11 -5.075 -5.052 2.555 1.00 0.00 C ATOM 138 C GLY A 11 -4.431 -4.301 1.381 1.00 0.00 C ATOM 139 O GLY A 11 -4.217 -4.866 0.324 1.00 0.00 O ATOM 0 H GLY A 11 -5.700 -4.077 4.346 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.300 -5.478 3.192 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.671 -5.884 2.180 1.00 0.00 H new ATOM 143 N ALA A 12 -4.125 -3.037 1.567 1.00 0.00 N ATOM 144 CA ALA A 12 -3.495 -2.221 0.484 1.00 0.00 C ATOM 145 C ALA A 12 -2.693 -1.080 1.118 1.00 0.00 C ATOM 146 O ALA A 12 -1.506 -0.962 0.890 1.00 0.00 O ATOM 147 CB ALA A 12 -4.658 -1.681 -0.355 1.00 0.00 C ATOM 0 H ALA A 12 -4.289 -2.531 2.438 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.807 -2.798 -0.134 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.267 -1.072 -1.170 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.228 -2.514 -0.766 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.308 -1.072 0.273 1.00 0.00 H new ATOM 153 N VAL A 13 -3.336 -0.252 1.917 1.00 0.00 N ATOM 154 CA VAL A 13 -2.623 0.888 2.588 1.00 0.00 C ATOM 155 C VAL A 13 -1.450 0.343 3.423 1.00 0.00 C ATOM 156 O VAL A 13 -0.402 0.957 3.494 1.00 0.00 O ATOM 157 CB VAL A 13 -3.676 1.575 3.475 1.00 0.00 C ATOM 158 CG1 VAL A 13 -3.021 2.639 4.362 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.732 2.252 2.595 1.00 0.00 C ATOM 0 H VAL A 13 -4.331 -0.319 2.133 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.201 1.595 1.874 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.141 0.816 4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.781 3.114 4.982 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.273 2.170 5.001 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.542 3.391 3.735 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.476 2.737 3.227 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.253 2.998 1.960 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.220 1.503 1.971 1.00 0.00 H new ATOM 169 N PHE A 14 -1.617 -0.805 4.043 1.00 0.00 N ATOM 170 CA PHE A 14 -0.511 -1.398 4.862 1.00 0.00 C ATOM 171 C PHE A 14 0.441 -2.189 3.955 1.00 0.00 C ATOM 172 O PHE A 14 1.633 -2.211 4.187 1.00 0.00 O ATOM 173 CB PHE A 14 -1.192 -2.331 5.867 1.00 0.00 C ATOM 174 CG PHE A 14 -0.355 -2.447 7.120 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.677 -3.391 7.191 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.613 -1.610 8.214 1.00 0.00 C ATOM 177 CE1 PHE A 14 1.451 -3.498 8.352 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.161 -1.718 9.375 1.00 0.00 C ATOM 179 CZ PHE A 14 1.192 -2.662 9.444 1.00 0.00 C ATOM 0 H PHE A 14 -2.475 -1.357 4.016 1.00 0.00 H new ATOM 0 HA PHE A 14 0.079 -0.633 5.367 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.182 -1.949 6.116 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.333 -3.316 5.422 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.876 -4.037 6.349 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.409 -0.882 8.161 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.248 -4.225 8.405 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.037 -1.073 10.218 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.788 -2.745 10.341 1.00 0.00 H new ATOM 189 N VAL A 15 -0.083 -2.833 2.929 1.00 0.00 N ATOM 190 CA VAL A 15 0.778 -3.631 1.989 1.00 0.00 C ATOM 191 C VAL A 15 1.862 -2.728 1.368 1.00 0.00 C ATOM 192 O VAL A 15 3.008 -3.125 1.255 1.00 0.00 O ATOM 193 CB VAL A 15 -0.181 -4.179 0.915 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.604 -4.912 -0.179 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.167 -5.165 1.552 1.00 0.00 C ATOM 0 H VAL A 15 -1.078 -2.839 2.703 1.00 0.00 H new ATOM 0 HA VAL A 15 1.302 -4.442 2.495 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.720 -3.339 0.477 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.088 -5.293 -0.930 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.305 -4.222 -0.648 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.154 -5.743 0.263 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.842 -5.549 0.788 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.616 -5.993 1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.744 -4.655 2.323 1.00 0.00 H new ATOM 205 N GLY A 16 1.504 -1.523 0.980 1.00 0.00 N ATOM 206 CA GLY A 16 2.501 -0.582 0.373 1.00 0.00 C ATOM 207 C GLY A 16 3.580 -0.223 1.405 1.00 0.00 C ATOM 208 O GLY A 16 4.757 -0.202 1.088 1.00 0.00 O ATOM 0 H GLY A 16 0.558 -1.150 1.059 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.961 -1.041 -0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.998 0.322 0.031 1.00 0.00 H new ATOM 212 N LEU A 17 3.184 0.054 2.632 1.00 0.00 N ATOM 213 CA LEU A 17 4.174 0.410 3.703 1.00 0.00 C ATOM 214 C LEU A 17 5.096 -0.783 4.007 1.00 0.00 C ATOM 215 O LEU A 17 6.285 -0.601 4.187 1.00 0.00 O ATOM 216 CB LEU A 17 3.347 0.791 4.942 1.00 0.00 C ATOM 217 CG LEU A 17 3.924 2.060 5.584 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.872 2.701 6.492 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.160 1.704 6.417 1.00 0.00 C ATOM 0 H LEU A 17 2.211 0.048 2.936 1.00 0.00 H new ATOM 0 HA LEU A 17 4.817 1.233 3.391 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.307 0.956 4.659 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.356 -0.028 5.662 1.00 0.00 H new ATOM 0 HG LEU A 17 4.205 2.761 4.798 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.284 3.602 6.947 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.993 2.962 5.903 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.589 1.997 7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.566 2.608 6.871 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.880 0.999 7.200 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.914 1.251 5.774 1.00 0.00 H new ATOM 231 N VAL A 18 4.568 -1.991 4.056 1.00 0.00 N ATOM 232 CA VAL A 18 5.430 -3.191 4.340 1.00 0.00 C ATOM 233 C VAL A 18 6.526 -3.293 3.262 1.00 0.00 C ATOM 234 O VAL A 18 7.682 -3.521 3.568 1.00 0.00 O ATOM 235 CB VAL A 18 4.486 -4.408 4.305 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.292 -5.713 4.301 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.582 -4.393 5.542 1.00 0.00 C ATOM 0 H VAL A 18 3.579 -2.196 3.912 1.00 0.00 H new ATOM 0 HA VAL A 18 5.932 -3.129 5.305 1.00 0.00 H new ATOM 0 HB VAL A 18 3.885 -4.352 3.398 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.609 -6.562 4.276 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.937 -5.740 3.422 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.904 -5.766 5.202 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.915 -5.255 5.516 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.196 -4.437 6.442 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.991 -3.477 5.550 1.00 0.00 H new ATOM 247 N LEU A 19 6.161 -3.110 2.011 1.00 0.00 N ATOM 248 CA LEU A 19 7.162 -3.175 0.896 1.00 0.00 C ATOM 249 C LEU A 19 8.155 -2.009 1.033 1.00 0.00 C ATOM 250 O LEU A 19 9.337 -2.161 0.789 1.00 0.00 O ATOM 251 CB LEU A 19 6.340 -3.052 -0.397 1.00 0.00 C ATOM 252 CG LEU A 19 6.930 -3.957 -1.485 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.720 -5.428 -1.113 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.227 -3.667 -2.814 1.00 0.00 C ATOM 0 H LEU A 19 5.204 -2.917 1.714 1.00 0.00 H new ATOM 0 HA LEU A 19 7.744 -4.097 0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.303 -3.329 -0.206 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.336 -2.016 -0.737 1.00 0.00 H new ATOM 0 HG LEU A 19 7.998 -3.760 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.142 -6.064 -1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.215 -5.638 -0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.653 -5.631 -1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.642 -4.307 -3.592 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.160 -3.865 -2.712 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.378 -2.622 -3.085 1.00 0.00 H new ATOM 266 N LEU A 20 7.664 -0.854 1.435 1.00 0.00 N ATOM 267 CA LEU A 20 8.537 0.352 1.619 1.00 0.00 C ATOM 268 C LEU A 20 9.624 0.056 2.667 1.00 0.00 C ATOM 269 O LEU A 20 10.772 0.427 2.499 1.00 0.00 O ATOM 270 CB LEU A 20 7.592 1.463 2.105 1.00 0.00 C ATOM 271 CG LEU A 20 7.569 2.614 1.095 1.00 0.00 C ATOM 272 CD1 LEU A 20 6.712 2.229 -0.115 1.00 0.00 C ATOM 273 CD2 LEU A 20 6.974 3.859 1.759 1.00 0.00 C ATOM 0 H LEU A 20 6.679 -0.697 1.646 1.00 0.00 H new ATOM 0 HA LEU A 20 9.051 0.639 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.586 1.064 2.236 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.919 1.829 3.078 1.00 0.00 H new ATOM 0 HG LEU A 20 8.587 2.821 0.764 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.700 3.052 -0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.131 1.342 -0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.694 2.018 0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.956 4.680 1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.958 3.644 2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.584 4.140 2.618 1.00 0.00 H new ATOM 285 N THR A 21 9.265 -0.617 3.739 1.00 0.00 N ATOM 286 CA THR A 21 10.261 -0.959 4.809 1.00 0.00 C ATOM 287 C THR A 21 11.189 -2.089 4.327 1.00 0.00 C ATOM 288 O THR A 21 12.343 -2.146 4.711 1.00 0.00 O ATOM 289 CB THR A 21 9.430 -1.412 6.019 1.00 0.00 C ATOM 290 OG1 THR A 21 8.480 -0.405 6.343 1.00 0.00 O ATOM 291 CG2 THR A 21 10.337 -1.650 7.228 1.00 0.00 C ATOM 0 H THR A 21 8.317 -0.946 3.919 1.00 0.00 H new ATOM 0 HA THR A 21 10.898 -0.111 5.061 1.00 0.00 H new ATOM 0 HB THR A 21 8.920 -2.341 5.766 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.715 -0.469 5.734 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.734 -1.970 8.078 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.067 -2.423 6.989 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.857 -0.726 7.480 1.00 0.00 H new ATOM 299 N LEU A 22 10.691 -2.980 3.495 1.00 0.00 N ATOM 300 CA LEU A 22 11.523 -4.114 2.974 1.00 0.00 C ATOM 301 C LEU A 22 12.718 -3.591 2.157 1.00 0.00 C ATOM 302 O LEU A 22 13.791 -4.163 2.204 1.00 0.00 O ATOM 303 CB LEU A 22 10.575 -4.939 2.091 1.00 0.00 C ATOM 304 CG LEU A 22 11.261 -6.235 1.638 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.273 -7.401 1.726 1.00 0.00 C ATOM 306 CD2 LEU A 22 11.736 -6.084 0.189 1.00 0.00 C ATOM 0 H LEU A 22 9.731 -2.967 3.152 1.00 0.00 H new ATOM 0 HA LEU A 22 11.945 -4.710 3.783 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.666 -5.175 2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.277 -4.354 1.221 1.00 0.00 H new ATOM 0 HG LEU A 22 12.115 -6.433 2.285 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.764 -8.319 1.403 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.934 -7.513 2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.417 -7.202 1.082 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.223 -7.005 -0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.880 -5.882 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.443 -5.257 0.122 1.00 0.00 H new ATOM 318 N SER A 23 12.545 -2.519 1.414 1.00 0.00 N ATOM 319 CA SER A 23 13.675 -1.968 0.597 1.00 0.00 C ATOM 320 C SER A 23 13.910 -0.478 0.919 1.00 0.00 C ATOM 321 O SER A 23 13.581 0.387 0.128 1.00 0.00 O ATOM 322 CB SER A 23 13.250 -2.170 -0.864 1.00 0.00 C ATOM 323 OG SER A 23 11.936 -1.656 -1.062 1.00 0.00 O ATOM 0 H SER A 23 11.669 -2.003 1.339 1.00 0.00 H new ATOM 0 HA SER A 23 14.619 -2.470 0.810 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.951 -1.666 -1.529 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.277 -3.230 -1.117 1.00 0.00 H new ATOM 0 HG SER A 23 11.909 -0.715 -0.791 1.00 0.00 H new ATOM 329 N PRO A 24 14.483 -0.211 2.076 1.00 0.00 N ATOM 330 CA PRO A 24 14.764 1.190 2.491 1.00 0.00 C ATOM 331 C PRO A 24 16.164 1.632 2.019 1.00 0.00 C ATOM 332 O PRO A 24 16.968 2.107 2.804 1.00 0.00 O ATOM 333 CB PRO A 24 14.686 1.105 4.017 1.00 0.00 C ATOM 334 CG PRO A 24 14.995 -0.320 4.369 1.00 0.00 C ATOM 335 CD PRO A 24 14.924 -1.153 3.112 1.00 0.00 C ATOM 0 HA PRO A 24 14.076 1.921 2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.399 1.785 4.482 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.696 1.389 4.373 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.987 -0.393 4.816 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.285 -0.690 5.108 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.893 -1.588 2.868 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.223 -1.980 3.222 1.00 0.00 H new ATOM 343 N HIS A 25 16.468 1.483 0.746 1.00 0.00 N ATOM 344 CA HIS A 25 17.814 1.896 0.233 1.00 0.00 C ATOM 345 C HIS A 25 17.798 2.042 -1.297 1.00 0.00 C ATOM 346 O HIS A 25 18.280 1.183 -2.015 1.00 0.00 O ATOM 347 CB HIS A 25 18.774 0.782 0.678 1.00 0.00 C ATOM 348 CG HIS A 25 20.175 1.327 0.741 1.00 0.00 C ATOM 349 ND1 HIS A 25 20.985 1.418 -0.379 1.00 0.00 N ATOM 350 CD2 HIS A 25 20.921 1.817 1.785 1.00 0.00 C ATOM 351 CE1 HIS A 25 22.159 1.944 0.010 1.00 0.00 C ATOM 352 NE2 HIS A 25 22.174 2.207 1.321 1.00 0.00 N ATOM 0 H HIS A 25 15.840 1.093 0.043 1.00 0.00 H new ATOM 0 HA HIS A 25 18.118 2.867 0.623 1.00 0.00 H new ATOM 0 HB2 HIS A 25 18.477 0.399 1.654 1.00 0.00 H new ATOM 0 HB3 HIS A 25 18.728 -0.054 -0.020 1.00 0.00 H new ATOM 0 HD2 HIS A 25 20.586 1.889 2.809 1.00 0.00 H new ATOM 0 HE1 HIS A 25 22.989 2.131 -0.655 1.00 0.00 H new ATOM 0 HE2 HIS A 25 22.939 2.607 1.864 1.00 0.00 H new ATOM 360 N TYR A 26 17.251 3.135 -1.787 1.00 0.00 N ATOM 361 CA TYR A 26 17.178 3.401 -3.268 1.00 0.00 C ATOM 362 C TYR A 26 16.498 2.230 -3.999 1.00 0.00 C ATOM 363 O TYR A 26 17.123 1.513 -4.761 1.00 0.00 O ATOM 364 CB TYR A 26 18.630 3.593 -3.745 1.00 0.00 C ATOM 365 CG TYR A 26 19.287 4.735 -2.999 1.00 0.00 C ATOM 366 CD1 TYR A 26 19.136 6.051 -3.451 1.00 0.00 C ATOM 367 CD2 TYR A 26 20.047 4.471 -1.853 1.00 0.00 C ATOM 368 CE1 TYR A 26 19.744 7.103 -2.756 1.00 0.00 C ATOM 369 CE2 TYR A 26 20.655 5.522 -1.159 1.00 0.00 C ATOM 370 CZ TYR A 26 20.504 6.838 -1.611 1.00 0.00 C ATOM 371 OH TYR A 26 21.103 7.877 -0.927 1.00 0.00 O ATOM 0 H TYR A 26 16.843 3.871 -1.210 1.00 0.00 H new ATOM 0 HA TYR A 26 16.580 4.286 -3.484 1.00 0.00 H new ATOM 0 HB2 TYR A 26 19.195 2.675 -3.587 1.00 0.00 H new ATOM 0 HB3 TYR A 26 18.643 3.795 -4.816 1.00 0.00 H new ATOM 0 HD1 TYR A 26 18.551 6.255 -4.336 1.00 0.00 H new ATOM 0 HD2 TYR A 26 20.164 3.455 -1.505 1.00 0.00 H new ATOM 0 HE1 TYR A 26 19.627 8.119 -3.103 1.00 0.00 H new ATOM 0 HE2 TYR A 26 21.241 5.318 -0.275 1.00 0.00 H new ATOM 0 HH TYR A 26 21.592 7.522 -0.156 1.00 0.00 H new ATOM 381 N LYS A 27 15.215 2.045 -3.751 1.00 0.00 N ATOM 382 CA LYS A 27 14.422 0.936 -4.387 1.00 0.00 C ATOM 383 C LYS A 27 14.978 -0.449 -3.984 1.00 0.00 C ATOM 384 O LYS A 27 15.535 -0.555 -2.900 1.00 0.00 O ATOM 385 CB LYS A 27 14.496 1.179 -5.910 1.00 0.00 C ATOM 386 CG LYS A 27 13.191 1.816 -6.405 1.00 0.00 C ATOM 387 CD LYS A 27 12.493 0.870 -7.388 1.00 0.00 C ATOM 388 CE LYS A 27 11.460 1.652 -8.211 1.00 0.00 C ATOM 389 NZ LYS A 27 10.740 0.632 -9.030 1.00 0.00 N ATOM 390 OXT LYS A 27 14.833 -1.388 -4.752 1.00 0.00 O ATOM 0 H LYS A 27 14.673 2.633 -3.118 1.00 0.00 H new ATOM 0 HA LYS A 27 13.385 0.938 -4.051 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.339 1.830 -6.142 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.670 0.236 -6.429 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.535 2.027 -5.560 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.402 2.769 -6.890 1.00 0.00 H new ATOM 0 HD2 LYS A 27 13.227 0.411 -8.050 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.003 0.062 -6.845 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.770 2.191 -7.562 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.945 2.393 -8.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.020 1.102 -9.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.418 0.139 -9.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.279 -0.056 -8.401 1.00 0.00 H new TER 404 LYS A 27