USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 236 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 9 THR OG1 : rot 180:sc= 0.0118 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.0364 K(o=-0.025,f=-1.2!) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -2.14! USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HE2:sc= -2.36! C(o=-0.56!,f=-12!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= -0.0136 (180deg=-0.132) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0.454 X(o=0.45,f=0) USER MOD Single : A 34 SER OG : rot 2:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.547 3.224 5.317 1.00 0.00 N ATOM 2 CA ASP A 1 -13.986 3.555 5.278 1.00 0.00 C ATOM 3 C ASP A 1 -14.265 4.806 6.098 1.00 0.00 C ATOM 4 O ASP A 1 -14.492 4.736 7.307 1.00 0.00 O ATOM 5 CB ASP A 1 -14.813 2.386 5.813 1.00 0.00 C ATOM 6 CG ASP A 1 -16.298 2.664 5.777 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.873 2.704 4.669 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.904 2.825 6.856 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.372 2.368 4.753 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.998 4.015 4.925 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.256 3.055 6.301 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.269 3.744 4.242 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.599 1.494 5.224 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.512 2.171 6.838 1.00 0.00 H new ATOM 15 N GLU A 2 -14.221 5.956 5.441 1.00 0.00 N ATOM 16 CA GLU A 2 -14.490 7.227 6.108 1.00 0.00 C ATOM 17 C GLU A 2 -15.526 8.024 5.327 1.00 0.00 C ATOM 18 O GLU A 2 -15.934 9.112 5.735 1.00 0.00 O ATOM 19 CB GLU A 2 -13.199 8.037 6.239 1.00 0.00 C ATOM 20 CG GLU A 2 -12.099 7.315 7.001 1.00 0.00 C ATOM 21 CD GLU A 2 -10.857 8.161 7.168 1.00 0.00 C ATOM 22 OE1 GLU A 2 -10.790 8.935 8.144 1.00 0.00 O ATOM 23 OE2 GLU A 2 -9.943 8.061 6.322 1.00 0.00 O ATOM 0 H GLU A 2 -14.002 6.038 4.448 1.00 0.00 H new ATOM 0 HA GLU A 2 -14.882 7.021 7.104 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -12.835 8.287 5.243 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.420 8.978 6.743 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.472 7.026 7.983 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -11.840 6.396 6.475 1.00 0.00 H new ATOM 30 N THR A 3 -15.949 7.453 4.212 1.00 0.00 N ATOM 31 CA THR A 3 -16.825 8.113 3.258 1.00 0.00 C ATOM 32 C THR A 3 -16.913 7.174 2.044 1.00 0.00 C ATOM 33 O THR A 3 -16.343 6.084 2.114 1.00 0.00 O ATOM 34 CB THR A 3 -16.225 9.505 2.883 1.00 0.00 C ATOM 35 OG1 THR A 3 -17.200 10.364 2.283 1.00 0.00 O ATOM 36 CG2 THR A 3 -15.028 9.361 1.950 1.00 0.00 C ATOM 0 H THR A 3 -15.690 6.505 3.940 1.00 0.00 H new ATOM 0 HA THR A 3 -17.822 8.299 3.658 1.00 0.00 H new ATOM 0 HB THR A 3 -15.894 9.960 3.817 1.00 0.00 H new ATOM 0 HG1 THR A 3 -16.787 11.225 2.064 1.00 0.00 H new ATOM 0 HG21 THR A 3 -14.634 10.348 1.708 1.00 0.00 H new ATOM 0 HG22 THR A 3 -14.253 8.771 2.440 1.00 0.00 H new ATOM 0 HG23 THR A 3 -15.339 8.860 1.033 1.00 0.00 H new ATOM 44 N PRO A 4 -17.645 7.494 0.952 1.00 0.00 N ATOM 45 CA PRO A 4 -17.490 6.757 -0.314 1.00 0.00 C ATOM 46 C PRO A 4 -16.076 6.909 -0.895 1.00 0.00 C ATOM 47 O PRO A 4 -15.889 7.425 -2.002 1.00 0.00 O ATOM 48 CB PRO A 4 -18.527 7.398 -1.243 1.00 0.00 C ATOM 49 CG PRO A 4 -19.517 8.027 -0.329 1.00 0.00 C ATOM 50 CD PRO A 4 -18.732 8.487 0.866 1.00 0.00 C ATOM 0 HA PRO A 4 -17.636 5.685 -0.182 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -18.067 8.138 -1.898 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -18.998 6.653 -1.884 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -20.020 8.864 -0.813 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -20.290 7.315 -0.039 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -18.346 9.497 0.731 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -19.342 8.497 1.770 1.00 0.00 H new ATOM 58 N ASP A 5 -15.087 6.461 -0.133 1.00 0.00 N ATOM 59 CA ASP A 5 -13.688 6.567 -0.520 1.00 0.00 C ATOM 60 C ASP A 5 -13.261 5.326 -1.290 1.00 0.00 C ATOM 61 O ASP A 5 -14.080 4.453 -1.588 1.00 0.00 O ATOM 62 CB ASP A 5 -12.789 6.767 0.715 1.00 0.00 C ATOM 63 CG ASP A 5 -12.832 5.607 1.698 1.00 0.00 C ATOM 64 OD1 ASP A 5 -12.088 4.623 1.495 1.00 0.00 O ATOM 65 OD2 ASP A 5 -13.598 5.680 2.688 1.00 0.00 O ATOM 0 H ASP A 5 -15.233 6.013 0.772 1.00 0.00 H new ATOM 0 HA ASP A 5 -13.576 7.439 -1.165 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.761 6.914 0.385 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.092 7.679 1.230 1.00 0.00 H new ATOM 70 N GLU A 6 -11.985 5.251 -1.615 1.00 0.00 N ATOM 71 CA GLU A 6 -11.468 4.151 -2.406 1.00 0.00 C ATOM 72 C GLU A 6 -10.174 3.619 -1.802 1.00 0.00 C ATOM 73 O GLU A 6 -9.078 4.029 -2.194 1.00 0.00 O ATOM 74 CB GLU A 6 -11.227 4.618 -3.839 1.00 0.00 C ATOM 75 CG GLU A 6 -10.843 3.510 -4.800 1.00 0.00 C ATOM 76 CD GLU A 6 -10.394 4.052 -6.135 1.00 0.00 C ATOM 77 OE1 GLU A 6 -11.259 4.453 -6.941 1.00 0.00 O ATOM 78 OE2 GLU A 6 -9.171 4.093 -6.379 1.00 0.00 O ATOM 0 H GLU A 6 -11.285 5.941 -1.342 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.201 3.345 -2.409 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.130 5.105 -4.207 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -10.438 5.370 -3.836 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -10.043 2.912 -4.363 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -11.694 2.845 -4.946 1.00 0.00 H new ATOM 85 N CYS A 7 -10.301 2.721 -0.842 1.00 0.00 N ATOM 86 CA CYS A 7 -9.134 2.118 -0.220 1.00 0.00 C ATOM 87 C CYS A 7 -8.662 0.925 -1.043 1.00 0.00 C ATOM 88 O CYS A 7 -9.444 0.034 -1.378 1.00 0.00 O ATOM 89 CB CYS A 7 -9.438 1.697 1.219 1.00 0.00 C ATOM 90 SG CYS A 7 -10.781 0.471 1.383 1.00 0.00 S ATOM 0 H CYS A 7 -11.195 2.394 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.336 2.860 -0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.531 1.285 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.701 2.584 1.796 1.00 0.00 H new ATOM 95 N VAL A 8 -7.385 0.925 -1.380 1.00 0.00 N ATOM 96 CA VAL A 8 -6.818 -0.106 -2.230 1.00 0.00 C ATOM 97 C VAL A 8 -6.395 -1.319 -1.401 1.00 0.00 C ATOM 98 O VAL A 8 -5.907 -1.184 -0.277 1.00 0.00 O ATOM 99 CB VAL A 8 -5.625 0.443 -3.044 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.450 0.783 -2.145 1.00 0.00 C ATOM 101 CG2 VAL A 8 -5.209 -0.540 -4.123 1.00 0.00 C ATOM 0 H VAL A 8 -6.717 1.633 -1.075 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.588 -0.424 -2.933 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.951 1.364 -3.527 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.628 1.166 -2.750 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.752 1.540 -1.422 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.125 -0.113 -1.617 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.368 -0.131 -4.683 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.915 -1.483 -3.662 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.046 -0.713 -4.800 1.00 0.00 H new ATOM 111 N THR A 9 -6.615 -2.500 -1.956 1.00 0.00 N ATOM 112 CA THR A 9 -6.321 -3.744 -1.266 1.00 0.00 C ATOM 113 C THR A 9 -4.860 -4.164 -1.427 1.00 0.00 C ATOM 114 O THR A 9 -4.108 -3.575 -2.208 1.00 0.00 O ATOM 115 CB THR A 9 -7.236 -4.867 -1.773 1.00 0.00 C ATOM 116 OG1 THR A 9 -7.242 -4.876 -3.207 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.653 -4.681 -1.255 1.00 0.00 C ATOM 0 H THR A 9 -7.000 -2.622 -2.892 1.00 0.00 H new ATOM 0 HA THR A 9 -6.504 -3.569 -0.206 1.00 0.00 H new ATOM 0 HB THR A 9 -6.854 -5.819 -1.404 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.826 -5.595 -3.527 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.285 -5.488 -1.626 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.647 -4.697 -0.165 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.045 -3.725 -1.602 1.00 0.00 H new ATOM 125 N ARG A 10 -4.480 -5.192 -0.679 1.00 0.00 N ATOM 126 CA ARG A 10 -3.109 -5.674 -0.637 1.00 0.00 C ATOM 127 C ARG A 10 -2.646 -6.182 -1.995 1.00 0.00 C ATOM 128 O ARG A 10 -3.373 -6.900 -2.683 1.00 0.00 O ATOM 129 CB ARG A 10 -3.006 -6.794 0.399 1.00 0.00 C ATOM 130 CG ARG A 10 -1.635 -7.441 0.479 1.00 0.00 C ATOM 131 CD ARG A 10 -1.619 -8.565 1.503 1.00 0.00 C ATOM 132 NE ARG A 10 -2.532 -9.647 1.135 1.00 0.00 N ATOM 133 CZ ARG A 10 -3.396 -10.218 1.979 1.00 0.00 C ATOM 134 NH1 ARG A 10 -3.490 -9.795 3.236 1.00 0.00 N ATOM 135 NH2 ARG A 10 -4.172 -11.207 1.561 1.00 0.00 N ATOM 0 H ARG A 10 -5.119 -5.716 -0.082 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.462 -4.842 -0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.264 -6.393 1.379 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.744 -7.561 0.164 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.357 -7.832 -0.499 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.891 -6.691 0.746 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.607 -8.959 1.595 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.898 -8.171 2.480 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.507 -9.987 0.174 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.900 -9.029 3.562 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.152 -10.236 3.874 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.109 -11.531 0.596 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.832 -11.644 2.204 1.00 0.00 H new ATOM 149 N GLY A 11 -1.435 -5.797 -2.373 1.00 0.00 N ATOM 150 CA GLY A 11 -0.841 -6.303 -3.595 1.00 0.00 C ATOM 151 C GLY A 11 -0.940 -5.327 -4.748 1.00 0.00 C ATOM 152 O GLY A 11 -0.197 -5.438 -5.723 1.00 0.00 O ATOM 0 H GLY A 11 -0.851 -5.141 -1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.208 -6.537 -3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.332 -7.236 -3.872 1.00 0.00 H new ATOM 156 N ASN A 12 -1.853 -4.372 -4.639 1.00 0.00 N ATOM 157 CA ASN A 12 -2.050 -3.389 -5.693 1.00 0.00 C ATOM 158 C ASN A 12 -1.115 -2.202 -5.518 1.00 0.00 C ATOM 159 O ASN A 12 -0.567 -1.974 -4.434 1.00 0.00 O ATOM 160 CB ASN A 12 -3.501 -2.916 -5.723 1.00 0.00 C ATOM 161 CG ASN A 12 -4.448 -3.954 -6.293 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.064 -4.775 -7.123 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.698 -3.918 -5.861 1.00 0.00 N ATOM 0 H ASN A 12 -2.467 -4.258 -3.833 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.818 -3.869 -6.643 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.816 -2.661 -4.711 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.569 -2.005 -6.317 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.380 -4.587 -6.218 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.979 -3.221 -5.171 1.00 0.00 H new ATOM 170 N PHE A 13 -0.944 -1.459 -6.603 1.00 0.00 N ATOM 171 CA PHE A 13 -0.039 -0.321 -6.648 1.00 0.00 C ATOM 172 C PHE A 13 -0.527 0.815 -5.754 1.00 0.00 C ATOM 173 O PHE A 13 -1.730 1.030 -5.592 1.00 0.00 O ATOM 174 CB PHE A 13 0.102 0.167 -8.095 1.00 0.00 C ATOM 175 CG PHE A 13 1.098 1.280 -8.278 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.447 1.002 -8.416 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.682 2.601 -8.316 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.363 2.020 -8.587 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.594 3.624 -8.486 1.00 0.00 C ATOM 180 CZ PHE A 13 2.937 3.333 -8.621 1.00 0.00 C ATOM 0 H PHE A 13 -1.433 -1.631 -7.482 1.00 0.00 H new ATOM 0 HA PHE A 13 0.933 -0.642 -6.274 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.395 -0.674 -8.723 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.872 0.505 -8.449 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.786 -0.023 -8.390 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.368 2.833 -8.211 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.413 1.790 -8.694 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.257 4.650 -8.513 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.653 4.131 -8.753 1.00 0.00 H new ATOM 190 N CYS A 14 0.424 1.531 -5.182 1.00 0.00 N ATOM 191 CA CYS A 14 0.139 2.664 -4.323 1.00 0.00 C ATOM 192 C CYS A 14 1.076 3.821 -4.659 1.00 0.00 C ATOM 193 O CYS A 14 2.264 3.615 -4.912 1.00 0.00 O ATOM 194 CB CYS A 14 0.294 2.248 -2.857 1.00 0.00 C ATOM 195 SG CYS A 14 0.194 3.618 -1.662 1.00 0.00 S ATOM 0 H CYS A 14 1.419 1.342 -5.301 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.886 2.996 -4.486 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.479 1.518 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.254 1.747 -2.735 1.00 0.00 H new ATOM 200 N ALA A 15 0.529 5.031 -4.699 1.00 0.00 N ATOM 201 CA ALA A 15 1.323 6.226 -4.965 1.00 0.00 C ATOM 202 C ALA A 15 2.097 6.620 -3.711 1.00 0.00 C ATOM 203 O ALA A 15 1.693 6.252 -2.608 1.00 0.00 O ATOM 204 CB ALA A 15 0.418 7.366 -5.419 1.00 0.00 C ATOM 0 H ALA A 15 -0.464 5.211 -4.550 1.00 0.00 H new ATOM 0 HA ALA A 15 2.035 6.015 -5.763 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.021 8.253 -5.615 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.105 7.075 -6.330 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.309 7.587 -4.638 1.00 0.00 H new ATOM 210 N THR A 16 3.191 7.368 -3.879 1.00 0.00 N ATOM 211 CA THR A 16 4.048 7.766 -2.764 1.00 0.00 C ATOM 212 C THR A 16 3.239 8.241 -1.556 1.00 0.00 C ATOM 213 O THR A 16 2.487 9.216 -1.628 1.00 0.00 O ATOM 214 CB THR A 16 5.033 8.867 -3.182 1.00 0.00 C ATOM 215 OG1 THR A 16 4.382 9.820 -4.035 1.00 0.00 O ATOM 216 CG2 THR A 16 6.243 8.279 -3.892 1.00 0.00 C ATOM 0 H THR A 16 3.504 7.712 -4.787 1.00 0.00 H new ATOM 0 HA THR A 16 4.606 6.876 -2.475 1.00 0.00 H new ATOM 0 HB THR A 16 5.376 9.371 -2.278 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.020 10.518 -4.293 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.923 9.082 -4.177 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.757 7.588 -3.224 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.917 7.746 -4.785 1.00 0.00 H new ATOM 224 N PRO A 17 3.396 7.532 -0.424 1.00 0.00 N ATOM 225 CA PRO A 17 2.575 7.724 0.776 1.00 0.00 C ATOM 226 C PRO A 17 2.593 9.151 1.297 1.00 0.00 C ATOM 227 O PRO A 17 1.579 9.648 1.782 1.00 0.00 O ATOM 228 CB PRO A 17 3.210 6.791 1.816 1.00 0.00 C ATOM 229 CG PRO A 17 3.966 5.783 1.028 1.00 0.00 C ATOM 230 CD PRO A 17 4.406 6.478 -0.234 1.00 0.00 C ATOM 0 HA PRO A 17 1.528 7.511 0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.870 7.341 2.487 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.449 6.316 2.435 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.825 5.415 1.589 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.341 4.920 0.799 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.407 6.897 -0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.432 5.792 -1.080 1.00 0.00 H new ATOM 238 N GLU A 18 3.736 9.811 1.159 1.00 0.00 N ATOM 239 CA GLU A 18 3.959 11.117 1.769 1.00 0.00 C ATOM 240 C GLU A 18 2.901 12.141 1.358 1.00 0.00 C ATOM 241 O GLU A 18 2.524 13.000 2.151 1.00 0.00 O ATOM 242 CB GLU A 18 5.350 11.633 1.399 1.00 0.00 C ATOM 243 CG GLU A 18 5.797 12.834 2.213 1.00 0.00 C ATOM 244 CD GLU A 18 5.823 12.549 3.698 1.00 0.00 C ATOM 245 OE1 GLU A 18 6.434 11.541 4.105 1.00 0.00 O ATOM 246 OE2 GLU A 18 5.220 13.327 4.470 1.00 0.00 O ATOM 0 H GLU A 18 4.530 9.459 0.625 1.00 0.00 H new ATOM 0 HA GLU A 18 3.884 10.987 2.849 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.073 10.828 1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.359 11.899 0.342 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.791 13.140 1.887 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.126 13.671 2.018 1.00 0.00 H new ATOM 253 N VAL A 19 2.401 12.040 0.135 1.00 0.00 N ATOM 254 CA VAL A 19 1.507 13.068 -0.383 1.00 0.00 C ATOM 255 C VAL A 19 0.044 12.864 0.035 1.00 0.00 C ATOM 256 O VAL A 19 -0.721 13.825 0.070 1.00 0.00 O ATOM 257 CB VAL A 19 1.589 13.190 -1.924 1.00 0.00 C ATOM 258 CG1 VAL A 19 2.993 13.600 -2.357 1.00 0.00 C ATOM 259 CG2 VAL A 19 1.182 11.889 -2.599 1.00 0.00 C ATOM 0 H VAL A 19 2.594 11.272 -0.508 1.00 0.00 H new ATOM 0 HA VAL A 19 1.858 13.997 0.067 1.00 0.00 H new ATOM 0 HB VAL A 19 0.890 13.966 -2.236 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.030 13.680 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.244 14.563 -1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.710 12.850 -2.024 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.249 12.004 -3.681 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.848 11.088 -2.277 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.157 11.641 -2.323 1.00 0.00 H new ATOM 269 N HIS A 20 -0.348 11.634 0.371 1.00 0.00 N ATOM 270 CA HIS A 20 -1.766 11.358 0.654 1.00 0.00 C ATOM 271 C HIS A 20 -1.979 10.694 2.021 1.00 0.00 C ATOM 272 O HIS A 20 -2.993 10.920 2.676 1.00 0.00 O ATOM 273 CB HIS A 20 -2.364 10.480 -0.463 1.00 0.00 C ATOM 274 CG HIS A 20 -1.618 9.198 -0.707 1.00 0.00 C ATOM 275 ND1 HIS A 20 -1.976 7.996 -0.141 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.514 8.942 -1.447 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.122 7.060 -0.517 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.229 7.609 -1.308 1.00 0.00 N ATOM 0 H HIS A 20 0.274 10.830 0.454 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.281 12.318 0.685 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.397 10.243 -0.209 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.387 11.055 -1.389 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.777 7.850 0.474 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.040 9.656 -2.038 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.153 6.021 -0.224 1.00 0.00 H new ATOM 287 N GLY A 21 -0.995 9.912 2.446 1.00 0.00 N ATOM 288 CA GLY A 21 -1.032 9.178 3.715 1.00 0.00 C ATOM 289 C GLY A 21 -2.145 8.134 3.841 1.00 0.00 C ATOM 290 O GLY A 21 -1.929 7.068 4.418 1.00 0.00 O ATOM 0 H GLY A 21 -0.136 9.764 1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.073 8.679 3.854 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.139 9.897 4.527 1.00 0.00 H new ATOM 294 N ASP A 22 -3.320 8.415 3.302 1.00 0.00 N ATOM 295 CA ASP A 22 -4.410 7.440 3.255 1.00 0.00 C ATOM 296 C ASP A 22 -4.520 6.845 1.861 1.00 0.00 C ATOM 297 O ASP A 22 -4.395 7.582 0.888 1.00 0.00 O ATOM 298 CB ASP A 22 -5.738 8.090 3.657 1.00 0.00 C ATOM 299 CG ASP A 22 -6.890 7.105 3.656 1.00 0.00 C ATOM 300 OD1 ASP A 22 -6.940 6.244 4.558 1.00 0.00 O ATOM 301 OD2 ASP A 22 -7.749 7.179 2.749 1.00 0.00 O ATOM 0 H ASP A 22 -3.550 9.318 2.886 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.189 6.643 3.965 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.639 8.527 4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.962 8.907 2.970 1.00 0.00 H new ATOM 306 N TRP A 23 -4.738 5.532 1.769 1.00 0.00 N ATOM 307 CA TRP A 23 -4.955 4.863 0.479 1.00 0.00 C ATOM 308 C TRP A 23 -5.126 3.363 0.664 1.00 0.00 C ATOM 309 O TRP A 23 -6.093 2.775 0.181 1.00 0.00 O ATOM 310 CB TRP A 23 -3.800 5.121 -0.490 1.00 0.00 C ATOM 311 CG TRP A 23 -4.232 5.763 -1.777 1.00 0.00 C ATOM 312 CD1 TRP A 23 -4.915 6.938 -1.920 1.00 0.00 C ATOM 313 CD2 TRP A 23 -3.998 5.275 -3.101 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.125 7.204 -3.248 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.573 6.198 -3.995 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.362 4.145 -3.617 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.528 6.023 -5.376 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.318 3.973 -4.988 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.899 4.908 -5.853 1.00 0.00 C ATOM 0 H TRP A 23 -4.770 4.906 2.574 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.868 5.281 0.056 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.063 5.760 -0.003 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.305 4.176 -0.713 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.242 7.566 -1.105 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.613 8.019 -3.619 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.912 3.418 -2.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.974 6.743 -6.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.827 3.103 -5.399 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.849 4.744 -6.919 1.00 0.00 H new ATOM 330 N CYS A 24 -4.186 2.743 1.361 1.00 0.00 N ATOM 331 CA CYS A 24 -4.218 1.302 1.558 1.00 0.00 C ATOM 332 C CYS A 24 -5.313 0.921 2.546 1.00 0.00 C ATOM 333 O CYS A 24 -5.407 1.488 3.636 1.00 0.00 O ATOM 334 CB CYS A 24 -2.870 0.801 2.064 1.00 0.00 C ATOM 335 SG CYS A 24 -1.447 1.294 1.038 1.00 0.00 S ATOM 0 H CYS A 24 -3.394 3.214 1.799 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.431 0.834 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.716 1.171 3.078 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.900 -0.287 2.123 1.00 0.00 H new ATOM 340 N CYS A 25 -6.131 -0.041 2.163 1.00 0.00 N ATOM 341 CA CYS A 25 -7.270 -0.443 2.974 1.00 0.00 C ATOM 342 C CYS A 25 -6.834 -1.359 4.110 1.00 0.00 C ATOM 343 O CYS A 25 -5.803 -2.026 4.026 1.00 0.00 O ATOM 344 CB CYS A 25 -8.319 -1.149 2.114 1.00 0.00 C ATOM 345 SG CYS A 25 -10.033 -0.899 2.682 1.00 0.00 S ATOM 0 H CYS A 25 -6.029 -0.562 1.292 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.709 0.458 3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.232 -0.793 1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.104 -2.217 2.100 1.00 0.00 H new ATOM 350 N GLY A 26 -7.627 -1.377 5.170 1.00 0.00 N ATOM 351 CA GLY A 26 -7.351 -2.237 6.302 1.00 0.00 C ATOM 352 C GLY A 26 -6.094 -1.842 7.050 1.00 0.00 C ATOM 353 O GLY A 26 -5.800 -0.658 7.207 1.00 0.00 O ATOM 0 H GLY A 26 -8.466 -0.805 5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.199 -2.211 6.987 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.253 -3.266 5.955 1.00 0.00 H new ATOM 357 N SER A 27 -5.342 -2.839 7.491 1.00 0.00 N ATOM 358 CA SER A 27 -4.138 -2.613 8.277 1.00 0.00 C ATOM 359 C SER A 27 -2.905 -2.572 7.377 1.00 0.00 C ATOM 360 O SER A 27 -1.776 -2.753 7.834 1.00 0.00 O ATOM 361 CB SER A 27 -3.991 -3.723 9.317 1.00 0.00 C ATOM 362 OG SER A 27 -5.225 -3.961 9.980 1.00 0.00 O ATOM 0 H SER A 27 -5.547 -3.823 7.316 1.00 0.00 H new ATOM 0 HA SER A 27 -4.224 -1.651 8.782 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.651 -4.638 8.833 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.229 -3.446 10.046 1.00 0.00 H new ATOM 0 HG SER A 27 -5.109 -4.676 10.640 1.00 0.00 H new ATOM 368 N LEU A 28 -3.137 -2.343 6.093 1.00 0.00 N ATOM 369 CA LEU A 28 -2.067 -2.290 5.113 1.00 0.00 C ATOM 370 C LEU A 28 -1.243 -1.025 5.268 1.00 0.00 C ATOM 371 O LEU A 28 -1.721 -0.015 5.790 1.00 0.00 O ATOM 372 CB LEU A 28 -2.635 -2.322 3.696 1.00 0.00 C ATOM 373 CG LEU A 28 -2.917 -3.698 3.083 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.556 -4.656 4.074 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.821 -3.524 1.880 1.00 0.00 C ATOM 0 H LEU A 28 -4.068 -2.190 5.704 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.433 -3.160 5.282 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.565 -1.754 3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.939 -1.797 3.042 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.963 -4.135 2.788 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.735 -5.616 3.589 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.889 -4.798 4.925 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.503 -4.243 4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.028 -4.498 1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.757 -3.061 2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.329 -2.887 1.144 1.00 0.00 H new ATOM 387 N LYS A 29 -0.015 -1.087 4.795 1.00 0.00 N ATOM 388 CA LYS A 29 0.862 0.070 4.775 1.00 0.00 C ATOM 389 C LYS A 29 1.470 0.224 3.386 1.00 0.00 C ATOM 390 O LYS A 29 1.874 -0.763 2.766 1.00 0.00 O ATOM 391 CB LYS A 29 1.952 -0.065 5.846 1.00 0.00 C ATOM 392 CG LYS A 29 1.410 0.030 7.266 1.00 0.00 C ATOM 393 CD LYS A 29 2.500 -0.172 8.305 1.00 0.00 C ATOM 394 CE LYS A 29 1.972 0.034 9.717 1.00 0.00 C ATOM 395 NZ LYS A 29 0.874 -0.911 10.054 1.00 0.00 N ATOM 0 H LYS A 29 0.404 -1.936 4.415 1.00 0.00 H new ATOM 0 HA LYS A 29 0.284 0.966 5.003 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.460 -1.021 5.721 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.699 0.714 5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.946 1.005 7.412 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.631 -0.719 7.408 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.910 -1.178 8.212 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.317 0.524 8.116 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.788 -0.092 10.429 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.612 1.058 9.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.651 -0.837 11.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.029 -0.675 9.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.173 -1.883 9.835 1.00 0.00 H new ATOM 409 N CYS A 30 1.496 1.451 2.886 1.00 0.00 N ATOM 410 CA CYS A 30 1.997 1.721 1.544 1.00 0.00 C ATOM 411 C CYS A 30 3.518 1.714 1.538 1.00 0.00 C ATOM 412 O CYS A 30 4.161 2.667 1.981 1.00 0.00 O ATOM 413 CB CYS A 30 1.460 3.064 1.039 1.00 0.00 C ATOM 414 SG CYS A 30 1.957 3.489 -0.662 1.00 0.00 S ATOM 0 H CYS A 30 1.175 2.278 3.390 1.00 0.00 H new ATOM 0 HA CYS A 30 1.648 0.936 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.371 3.048 1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.800 3.852 1.711 1.00 0.00 H new ATOM 419 N VAL A 31 4.087 0.623 1.048 1.00 0.00 N ATOM 420 CA VAL A 31 5.530 0.442 1.039 1.00 0.00 C ATOM 421 C VAL A 31 6.009 0.073 -0.357 1.00 0.00 C ATOM 422 O VAL A 31 5.475 -0.850 -0.976 1.00 0.00 O ATOM 423 CB VAL A 31 5.965 -0.663 2.027 1.00 0.00 C ATOM 424 CG1 VAL A 31 7.480 -0.803 2.049 1.00 0.00 C ATOM 425 CG2 VAL A 31 5.433 -0.381 3.425 1.00 0.00 C ATOM 0 H VAL A 31 3.565 -0.157 0.648 1.00 0.00 H new ATOM 0 HA VAL A 31 5.978 1.386 1.347 1.00 0.00 H new ATOM 0 HB VAL A 31 5.540 -1.606 1.685 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.763 -1.587 2.752 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.836 -1.064 1.052 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.928 0.141 2.359 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.752 -1.173 4.102 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.821 0.575 3.776 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.344 -0.343 3.399 1.00 0.00 H new ATOM 435 N SER A 32 7.002 0.806 -0.850 1.00 0.00 N ATOM 436 CA SER A 32 7.581 0.557 -2.165 1.00 0.00 C ATOM 437 C SER A 32 6.517 0.590 -3.255 1.00 0.00 C ATOM 438 O SER A 32 6.537 -0.215 -4.189 1.00 0.00 O ATOM 439 CB SER A 32 8.303 -0.782 -2.159 1.00 0.00 C ATOM 440 OG SER A 32 9.348 -0.784 -1.202 1.00 0.00 O ATOM 0 H SER A 32 7.427 1.587 -0.351 1.00 0.00 H new ATOM 0 HA SER A 32 8.296 1.350 -2.384 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.596 -1.581 -1.934 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.710 -0.986 -3.149 1.00 0.00 H new ATOM 0 HG SER A 32 9.799 -1.654 -1.212 1.00 0.00 H new ATOM 446 N ASN A 33 5.589 1.528 -3.112 1.00 0.00 N ATOM 447 CA ASN A 33 4.514 1.733 -4.076 1.00 0.00 C ATOM 448 C ASN A 33 3.552 0.551 -4.106 1.00 0.00 C ATOM 449 O ASN A 33 2.857 0.331 -5.097 1.00 0.00 O ATOM 450 CB ASN A 33 5.070 1.995 -5.478 1.00 0.00 C ATOM 451 CG ASN A 33 5.733 3.353 -5.603 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.953 3.476 -5.492 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.932 4.384 -5.812 1.00 0.00 N ATOM 0 H ASN A 33 5.560 2.171 -2.321 1.00 0.00 H new ATOM 0 HA ASN A 33 3.959 2.613 -3.751 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.793 1.218 -5.728 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.260 1.923 -6.204 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.320 5.324 -5.887 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.926 4.239 -5.898 1.00 0.00 H new ATOM 460 N SER A 34 3.512 -0.209 -3.023 1.00 0.00 N ATOM 461 CA SER A 34 2.584 -1.319 -2.913 1.00 0.00 C ATOM 462 C SER A 34 2.015 -1.411 -1.502 1.00 0.00 C ATOM 463 O SER A 34 2.721 -1.181 -0.521 1.00 0.00 O ATOM 464 CB SER A 34 3.277 -2.626 -3.302 1.00 0.00 C ATOM 465 OG SER A 34 4.507 -2.790 -2.607 1.00 0.00 O ATOM 0 H SER A 34 4.112 -0.076 -2.209 1.00 0.00 H new ATOM 0 HA SER A 34 1.755 -1.146 -3.599 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.619 -3.467 -3.083 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.461 -2.636 -4.376 1.00 0.00 H new ATOM 0 HG SER A 34 4.643 -2.033 -2.000 1.00 0.00 H new ATOM 471 N CYS A 35 0.738 -1.728 -1.404 1.00 0.00 N ATOM 472 CA CYS A 35 0.101 -1.889 -0.108 1.00 0.00 C ATOM 473 C CYS A 35 0.245 -3.322 0.377 1.00 0.00 C ATOM 474 O CYS A 35 -0.066 -4.269 -0.351 1.00 0.00 O ATOM 475 CB CYS A 35 -1.372 -1.502 -0.190 1.00 0.00 C ATOM 476 SG CYS A 35 -1.653 0.228 -0.681 1.00 0.00 S ATOM 0 H CYS A 35 0.122 -1.879 -2.203 1.00 0.00 H new ATOM 0 HA CYS A 35 0.594 -1.230 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.871 -2.158 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.838 -1.674 0.780 1.00 0.00 H new ATOM 481 N ARG A 36 0.717 -3.474 1.603 1.00 0.00 N ATOM 482 CA ARG A 36 0.962 -4.788 2.173 1.00 0.00 C ATOM 483 C ARG A 36 0.461 -4.837 3.607 1.00 0.00 C ATOM 484 O ARG A 36 -0.105 -5.877 4.006 1.00 0.00 O ATOM 485 CB ARG A 36 2.455 -5.149 2.111 1.00 0.00 C ATOM 486 CG ARG A 36 3.357 -4.225 2.922 1.00 0.00 C ATOM 487 CD ARG A 36 4.822 -4.653 2.852 1.00 0.00 C ATOM 488 NE ARG A 36 5.024 -6.038 3.288 1.00 0.00 N ATOM 489 CZ ARG A 36 6.206 -6.546 3.642 1.00 0.00 C ATOM 490 NH1 ARG A 36 7.290 -5.778 3.658 1.00 0.00 N ATOM 491 NH2 ARG A 36 6.298 -7.821 3.995 1.00 0.00 N ATOM 492 OXT ARG A 36 0.603 -3.820 4.318 1.00 0.00 O ATOM 0 H ARG A 36 0.939 -2.698 2.226 1.00 0.00 H new ATOM 0 HA ARG A 36 0.416 -5.524 1.583 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.585 -6.170 2.468 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.778 -5.132 1.070 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.259 -3.205 2.551 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.030 -4.219 3.962 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.181 -4.542 1.829 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.421 -3.989 3.474 1.00 0.00 H new ATOM 0 HE ARG A 36 4.210 -6.652 3.323 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.222 -4.794 3.399 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.191 -6.173 3.930 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.466 -8.411 3.996 1.00 0.00 H new ATOM 0 HH22 ARG A 36 7.201 -8.211 4.266 1.00 0.00 H new TER 506 ARG A 36