USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 220 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 16 ASN : amide:sc= 0.219 X(o=0.46,f=-0.0036) USER MOD Set 1.2: A 17 THR OG1 : rot -64:sc= 0.239 USER MOD Set 1.3: A 31 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 9 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 CYS N :NH3+ -129:sc= 0.0762 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -173:sc=-0.00595 (180deg=-0.0581) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -106:sc= 0.325 USER MOD Single : A 19 LYS NZ :NH3+ -130:sc= 0.012 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0119 X(o=-0.012,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.722 3.043 7.645 1.00 0.00 N ATOM 2 CA CYS A 1 -2.911 4.057 6.922 1.00 0.00 C ATOM 3 C CYS A 1 -3.363 5.458 7.232 1.00 0.00 C ATOM 4 O CYS A 1 -4.423 5.682 7.815 1.00 0.00 O ATOM 5 CB CYS A 1 -2.884 3.763 5.386 1.00 0.00 C ATOM 6 SG CYS A 1 -4.496 3.684 4.517 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.090 2.383 8.142 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.338 3.519 8.335 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.306 2.516 6.965 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.884 3.981 7.281 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.279 4.532 4.906 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.371 2.813 5.233 1.00 0.00 H new ATOM 13 N THR A 2 -2.537 6.447 6.808 1.00 0.00 N ATOM 14 CA THR A 2 -2.785 7.866 6.958 1.00 0.00 C ATOM 15 C THR A 2 -2.217 8.531 5.716 1.00 0.00 C ATOM 16 O THR A 2 -2.715 9.568 5.281 1.00 0.00 O ATOM 17 CB THR A 2 -2.246 8.425 8.290 1.00 0.00 C ATOM 18 OG1 THR A 2 -2.637 9.777 8.525 1.00 0.00 O ATOM 19 CG2 THR A 2 -0.712 8.274 8.436 1.00 0.00 C ATOM 0 H THR A 2 -1.653 6.250 6.338 1.00 0.00 H new ATOM 0 HA THR A 2 -3.852 8.080 7.026 1.00 0.00 H new ATOM 0 HB THR A 2 -2.712 7.807 9.057 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.270 10.079 9.382 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.395 8.686 9.394 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.444 7.218 8.389 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.215 8.811 7.628 1.00 0.00 H new ATOM 27 N THR A 3 -1.147 7.929 5.125 1.00 0.00 N ATOM 28 CA THR A 3 -0.451 8.395 3.938 1.00 0.00 C ATOM 29 C THR A 3 -0.471 7.258 2.938 1.00 0.00 C ATOM 30 O THR A 3 -0.729 6.107 3.287 1.00 0.00 O ATOM 31 CB THR A 3 0.987 8.868 4.220 1.00 0.00 C ATOM 32 OG1 THR A 3 1.725 7.949 5.025 1.00 0.00 O ATOM 33 CG2 THR A 3 0.934 10.236 4.935 1.00 0.00 C ATOM 0 H THR A 3 -0.745 7.068 5.496 1.00 0.00 H new ATOM 0 HA THR A 3 -0.960 9.276 3.546 1.00 0.00 H new ATOM 0 HB THR A 3 1.500 8.942 3.261 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.630 8.296 5.172 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.948 10.579 5.139 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.427 10.960 4.298 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.389 10.135 5.874 1.00 0.00 H new ATOM 41 N SER A 4 -0.131 7.586 1.658 1.00 0.00 N ATOM 42 CA SER A 4 0.013 6.717 0.497 1.00 0.00 C ATOM 43 C SER A 4 1.257 5.850 0.562 1.00 0.00 C ATOM 44 O SER A 4 1.272 4.749 0.019 1.00 0.00 O ATOM 45 CB SER A 4 0.048 7.529 -0.825 1.00 0.00 C ATOM 46 OG SER A 4 -1.154 8.273 -0.977 1.00 0.00 O ATOM 0 H SER A 4 0.062 8.557 1.412 1.00 0.00 H new ATOM 0 HA SER A 4 -0.864 6.070 0.512 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.904 8.204 -0.823 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.176 6.854 -1.671 1.00 0.00 H new ATOM 0 HG SER A 4 -1.120 8.783 -1.813 1.00 0.00 H new ATOM 52 N LYS A 5 2.310 6.346 1.278 1.00 0.00 N ATOM 53 CA LYS A 5 3.637 5.772 1.446 1.00 0.00 C ATOM 54 C LYS A 5 3.727 4.807 2.623 1.00 0.00 C ATOM 55 O LYS A 5 4.815 4.372 2.997 1.00 0.00 O ATOM 56 CB LYS A 5 4.695 6.891 1.629 1.00 0.00 C ATOM 57 CG LYS A 5 4.686 7.913 0.478 1.00 0.00 C ATOM 58 CD LYS A 5 5.752 9.015 0.605 1.00 0.00 C ATOM 59 CE LYS A 5 5.577 9.952 1.813 1.00 0.00 C ATOM 60 NZ LYS A 5 4.265 10.642 1.783 1.00 0.00 N ATOM 0 H LYS A 5 2.222 7.228 1.784 1.00 0.00 H new ATOM 0 HA LYS A 5 3.837 5.205 0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.511 7.409 2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.685 6.441 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.836 7.385 -0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.702 8.379 0.428 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.733 8.545 0.668 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.744 9.615 -0.305 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.666 9.378 2.735 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.378 10.692 1.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.228 11.351 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.141 11.113 0.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.504 9.947 1.921 1.00 0.00 H new ATOM 74 N GLU A 6 2.553 4.436 3.209 1.00 0.00 N ATOM 75 CA GLU A 6 2.355 3.446 4.255 1.00 0.00 C ATOM 76 C GLU A 6 1.909 2.152 3.593 1.00 0.00 C ATOM 77 O GLU A 6 2.086 1.059 4.128 1.00 0.00 O ATOM 78 CB GLU A 6 1.302 3.955 5.286 1.00 0.00 C ATOM 79 CG GLU A 6 1.380 3.363 6.713 1.00 0.00 C ATOM 80 CD GLU A 6 0.866 1.924 6.799 1.00 0.00 C ATOM 81 OE1 GLU A 6 -0.320 1.692 6.446 1.00 0.00 O ATOM 82 OE2 GLU A 6 1.655 1.039 7.226 1.00 0.00 O ATOM 0 H GLU A 6 1.671 4.864 2.928 1.00 0.00 H new ATOM 0 HA GLU A 6 3.281 3.272 4.804 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.397 5.038 5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.309 3.749 4.887 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.414 3.393 7.056 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.801 3.990 7.391 1.00 0.00 H new ATOM 89 N CYS A 7 1.326 2.281 2.367 1.00 0.00 N ATOM 90 CA CYS A 7 0.757 1.227 1.551 1.00 0.00 C ATOM 91 C CYS A 7 1.724 0.777 0.466 1.00 0.00 C ATOM 92 O CYS A 7 1.347 0.022 -0.427 1.00 0.00 O ATOM 93 CB CYS A 7 -0.566 1.700 0.892 1.00 0.00 C ATOM 94 SG CYS A 7 -1.784 2.295 2.110 1.00 0.00 S ATOM 0 H CYS A 7 1.248 3.192 1.915 1.00 0.00 H new ATOM 0 HA CYS A 7 0.556 0.383 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.349 2.498 0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.999 0.877 0.324 1.00 0.00 H new ATOM 99 N TRP A 8 3.011 1.223 0.538 1.00 0.00 N ATOM 100 CA TRP A 8 4.099 0.896 -0.377 1.00 0.00 C ATOM 101 C TRP A 8 4.887 -0.290 0.137 1.00 0.00 C ATOM 102 O TRP A 8 5.616 -0.922 -0.621 1.00 0.00 O ATOM 103 CB TRP A 8 5.077 2.083 -0.576 1.00 0.00 C ATOM 104 CG TRP A 8 4.529 3.258 -1.371 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.259 3.536 -1.786 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.347 4.342 -1.833 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.213 4.758 -2.416 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.494 5.262 -2.479 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.711 4.571 -1.729 1.00 0.00 C ATOM 110 CZ2 TRP A 8 4.999 6.434 -3.033 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.223 5.752 -2.286 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.378 6.670 -2.929 1.00 0.00 C ATOM 0 H TRP A 8 3.313 1.852 1.282 1.00 0.00 H new ATOM 0 HA TRP A 8 3.636 0.660 -1.335 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.387 2.444 0.405 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.972 1.714 -1.077 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.408 2.887 -1.640 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.374 5.213 -2.775 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.359 3.862 -1.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.349 7.141 -3.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.281 5.958 -2.219 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.796 7.572 -3.350 1.00 0.00 H new ATOM 123 N SER A 9 4.747 -0.593 1.452 1.00 0.00 N ATOM 124 CA SER A 9 5.331 -1.732 2.128 1.00 0.00 C ATOM 125 C SER A 9 4.207 -2.335 2.954 1.00 0.00 C ATOM 126 O SER A 9 4.180 -2.170 4.173 1.00 0.00 O ATOM 127 CB SER A 9 6.552 -1.306 3.003 1.00 0.00 C ATOM 128 OG SER A 9 7.279 -2.418 3.523 1.00 0.00 O ATOM 0 H SER A 9 4.195 -0.010 2.081 1.00 0.00 H new ATOM 0 HA SER A 9 5.730 -2.464 1.425 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.222 -0.688 2.406 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.202 -0.689 3.830 1.00 0.00 H new ATOM 0 HG SER A 9 8.032 -2.094 4.061 1.00 0.00 H new ATOM 134 N VAL A 10 3.234 -3.044 2.304 1.00 0.00 N ATOM 135 CA VAL A 10 2.071 -3.608 2.972 1.00 0.00 C ATOM 136 C VAL A 10 1.815 -4.983 2.401 1.00 0.00 C ATOM 137 O VAL A 10 1.687 -5.957 3.139 1.00 0.00 O ATOM 138 CB VAL A 10 0.862 -2.664 2.934 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.168 -2.520 1.561 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.132 -3.019 4.059 1.00 0.00 C ATOM 0 H VAL A 10 3.256 -3.227 1.301 1.00 0.00 H new ATOM 0 HA VAL A 10 2.267 -3.723 4.038 1.00 0.00 H new ATOM 0 HB VAL A 10 1.267 -1.668 3.112 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.672 -1.831 1.648 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.880 -2.134 0.832 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.195 -3.494 1.233 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.984 -2.341 4.019 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.478 -4.044 3.929 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.363 -2.923 5.025 1.00 0.00 H new ATOM 150 N CYS A 11 1.755 -5.077 1.048 1.00 0.00 N ATOM 151 CA CYS A 11 1.570 -6.300 0.274 1.00 0.00 C ATOM 152 C CYS A 11 2.874 -6.743 -0.357 1.00 0.00 C ATOM 153 O CYS A 11 2.891 -7.702 -1.119 1.00 0.00 O ATOM 154 CB CYS A 11 0.502 -6.165 -0.849 1.00 0.00 C ATOM 155 SG CYS A 11 -1.194 -5.987 -0.221 1.00 0.00 S ATOM 0 H CYS A 11 1.840 -4.254 0.452 1.00 0.00 H new ATOM 0 HA CYS A 11 1.216 -7.043 0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.744 -5.301 -1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.552 -7.042 -1.494 1.00 0.00 H new ATOM 160 N GLN A 12 4.005 -6.050 -0.060 1.00 0.00 N ATOM 161 CA GLN A 12 5.355 -6.460 -0.416 1.00 0.00 C ATOM 162 C GLN A 12 6.141 -6.745 0.841 1.00 0.00 C ATOM 163 O GLN A 12 7.333 -7.042 0.794 1.00 0.00 O ATOM 164 CB GLN A 12 6.048 -5.456 -1.369 1.00 0.00 C ATOM 165 CG GLN A 12 6.083 -3.984 -0.946 1.00 0.00 C ATOM 166 CD GLN A 12 7.513 -3.511 -0.660 1.00 0.00 C ATOM 167 OE1 GLN A 12 8.139 -2.874 -1.517 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.027 -3.822 0.567 1.00 0.00 N ATOM 0 H GLN A 12 3.982 -5.167 0.449 1.00 0.00 H new ATOM 0 HA GLN A 12 5.304 -7.384 -0.991 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.076 -5.788 -1.516 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.552 -5.515 -2.338 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.646 -3.369 -1.733 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.469 -3.846 -0.056 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.466 -4.350 1.236 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.971 -3.526 0.814 1.00 0.00 H new ATOM 177 N ARG A 13 5.429 -6.704 2.002 1.00 0.00 N ATOM 178 CA ARG A 13 5.839 -7.150 3.317 1.00 0.00 C ATOM 179 C ARG A 13 5.205 -8.512 3.564 1.00 0.00 C ATOM 180 O ARG A 13 5.757 -9.339 4.289 1.00 0.00 O ATOM 181 CB ARG A 13 5.422 -6.093 4.380 1.00 0.00 C ATOM 182 CG ARG A 13 5.995 -6.260 5.802 1.00 0.00 C ATOM 183 CD ARG A 13 5.093 -7.042 6.770 1.00 0.00 C ATOM 184 NE ARG A 13 5.731 -7.043 8.132 1.00 0.00 N ATOM 185 CZ ARG A 13 5.181 -7.686 9.210 1.00 0.00 C ATOM 186 NH1 ARG A 13 4.006 -8.371 9.092 1.00 0.00 N ATOM 187 NH2 ARG A 13 5.818 -7.639 10.416 1.00 0.00 N ATOM 0 H ARG A 13 4.482 -6.324 2.018 1.00 0.00 H new ATOM 0 HA ARG A 13 6.922 -7.254 3.387 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.714 -5.110 4.011 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.334 -6.097 4.451 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.958 -6.767 5.734 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.184 -5.272 6.221 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.104 -6.586 6.817 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.956 -8.064 6.416 1.00 0.00 H new ATOM 0 HE ARG A 13 6.611 -6.543 8.259 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.526 -8.409 8.193 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.608 -8.845 9.903 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.696 -7.128 10.509 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.416 -8.115 11.224 1.00 0.00 H new ATOM 201 N LEU A 14 4.019 -8.769 2.933 1.00 0.00 N ATOM 202 CA LEU A 14 3.227 -9.986 3.011 1.00 0.00 C ATOM 203 C LEU A 14 3.492 -10.844 1.787 1.00 0.00 C ATOM 204 O LEU A 14 3.955 -11.976 1.918 1.00 0.00 O ATOM 205 CB LEU A 14 1.701 -9.681 3.125 1.00 0.00 C ATOM 206 CG LEU A 14 1.158 -9.552 4.574 1.00 0.00 C ATOM 207 CD1 LEU A 14 1.930 -8.574 5.480 1.00 0.00 C ATOM 208 CD2 LEU A 14 -0.343 -9.202 4.548 1.00 0.00 C ATOM 0 H LEU A 14 3.585 -8.074 2.325 1.00 0.00 H new ATOM 0 HA LEU A 14 3.524 -10.522 3.913 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.492 -8.754 2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.150 -10.472 2.617 1.00 0.00 H new ATOM 0 HG LEU A 14 1.312 -10.531 5.029 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.472 -8.556 6.469 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.967 -8.899 5.566 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.898 -7.574 5.047 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.714 -9.114 5.569 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.487 -8.256 4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.891 -9.989 4.030 1.00 0.00 H new ATOM 220 N HIS A 15 3.161 -10.331 0.565 1.00 0.00 N ATOM 221 CA HIS A 15 3.109 -11.094 -0.679 1.00 0.00 C ATOM 222 C HIS A 15 4.380 -10.939 -1.497 1.00 0.00 C ATOM 223 O HIS A 15 5.313 -11.720 -1.312 1.00 0.00 O ATOM 224 CB HIS A 15 1.836 -10.789 -1.516 1.00 0.00 C ATOM 225 CG HIS A 15 0.574 -10.873 -0.697 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.206 -11.970 0.054 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.405 -9.946 -0.503 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.963 -11.650 0.664 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.373 -10.433 0.356 1.00 0.00 N ATOM 0 H HIS A 15 2.920 -9.348 0.436 1.00 0.00 H new ATOM 0 HA HIS A 15 3.041 -12.143 -0.391 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.919 -9.792 -1.948 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.774 -11.492 -2.347 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.423 -8.966 -0.957 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.497 -12.315 1.326 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.216 -9.958 0.680 1.00 0.00 H new ATOM 237 N ASN A 16 4.448 -9.951 -2.437 1.00 0.00 N ATOM 238 CA ASN A 16 5.560 -9.825 -3.365 1.00 0.00 C ATOM 239 C ASN A 16 5.835 -8.382 -3.736 1.00 0.00 C ATOM 240 O ASN A 16 6.947 -7.908 -3.511 1.00 0.00 O ATOM 241 CB ASN A 16 5.481 -10.769 -4.619 1.00 0.00 C ATOM 242 CG ASN A 16 4.234 -10.597 -5.515 1.00 0.00 C ATOM 243 OD1 ASN A 16 4.341 -10.068 -6.628 1.00 0.00 O ATOM 244 ND2 ASN A 16 3.052 -11.077 -5.024 1.00 0.00 N ATOM 0 H ASN A 16 3.729 -9.237 -2.554 1.00 0.00 H new ATOM 0 HA ASN A 16 6.426 -10.187 -2.812 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.369 -10.605 -5.230 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.517 -11.803 -4.275 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.202 -11.008 -5.583 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.020 -11.504 -4.098 1.00 0.00 H new ATOM 251 N THR A 17 4.857 -7.651 -4.346 1.00 0.00 N ATOM 252 CA THR A 17 5.046 -6.314 -4.890 1.00 0.00 C ATOM 253 C THR A 17 3.866 -5.467 -4.456 1.00 0.00 C ATOM 254 O THR A 17 2.715 -5.899 -4.505 1.00 0.00 O ATOM 255 CB THR A 17 5.243 -6.256 -6.412 1.00 0.00 C ATOM 256 OG1 THR A 17 4.258 -6.999 -7.130 1.00 0.00 O ATOM 257 CG2 THR A 17 6.642 -6.793 -6.784 1.00 0.00 C ATOM 0 H THR A 17 3.906 -8.000 -4.465 1.00 0.00 H new ATOM 0 HA THR A 17 5.984 -5.927 -4.492 1.00 0.00 H new ATOM 0 HB THR A 17 5.142 -5.209 -6.698 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.340 -7.950 -6.908 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.773 -6.748 -7.865 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.406 -6.184 -6.300 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.736 -7.826 -6.450 1.00 0.00 H new ATOM 265 N SER A 18 4.176 -4.216 -4.014 1.00 0.00 N ATOM 266 CA SER A 18 3.221 -3.232 -3.558 1.00 0.00 C ATOM 267 C SER A 18 3.701 -1.851 -3.930 1.00 0.00 C ATOM 268 O SER A 18 4.800 -1.439 -3.563 1.00 0.00 O ATOM 269 CB SER A 18 2.839 -3.293 -2.051 1.00 0.00 C ATOM 270 OG SER A 18 1.579 -2.681 -1.784 1.00 0.00 O ATOM 0 H SER A 18 5.138 -3.879 -3.974 1.00 0.00 H new ATOM 0 HA SER A 18 2.292 -3.479 -4.073 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.810 -4.334 -1.728 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.612 -2.798 -1.463 1.00 0.00 H new ATOM 0 HG SER A 18 1.722 -1.818 -1.342 1.00 0.00 H new ATOM 276 N LYS A 19 2.822 -1.088 -4.631 1.00 0.00 N ATOM 277 CA LYS A 19 2.921 0.338 -4.828 1.00 0.00 C ATOM 278 C LYS A 19 1.492 0.802 -4.674 1.00 0.00 C ATOM 279 O LYS A 19 0.720 0.828 -5.632 1.00 0.00 O ATOM 280 CB LYS A 19 3.525 0.693 -6.211 1.00 0.00 C ATOM 281 CG LYS A 19 4.215 2.073 -6.297 1.00 0.00 C ATOM 282 CD LYS A 19 3.307 3.304 -6.136 1.00 0.00 C ATOM 283 CE LYS A 19 4.063 4.628 -6.306 1.00 0.00 C ATOM 284 NZ LYS A 19 3.159 5.783 -6.094 1.00 0.00 N ATOM 0 H LYS A 19 2.000 -1.489 -5.083 1.00 0.00 H new ATOM 0 HA LYS A 19 3.595 0.825 -4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.251 -0.075 -6.480 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.730 0.656 -6.956 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.988 2.116 -5.530 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.718 2.144 -7.261 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.502 3.254 -6.869 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.842 3.280 -5.150 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.890 4.673 -5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.496 4.679 -7.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.257 6.451 -6.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.175 5.449 -6.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.409 6.261 -5.205 1.00 0.00 H new ATOM 298 N GLY A 20 1.109 1.159 -3.425 1.00 0.00 N ATOM 299 CA GLY A 20 -0.255 1.420 -3.018 1.00 0.00 C ATOM 300 C GLY A 20 -0.531 2.872 -2.795 1.00 0.00 C ATOM 301 O GLY A 20 0.315 3.736 -3.016 1.00 0.00 O ATOM 0 H GLY A 20 1.777 1.272 -2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.935 1.040 -3.780 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.466 0.871 -2.100 1.00 0.00 H new ATOM 305 N TRP A 21 -1.764 3.155 -2.314 1.00 0.00 N ATOM 306 CA TRP A 21 -2.189 4.431 -1.819 1.00 0.00 C ATOM 307 C TRP A 21 -3.240 4.124 -0.783 1.00 0.00 C ATOM 308 O TRP A 21 -3.728 3.001 -0.681 1.00 0.00 O ATOM 309 CB TRP A 21 -2.704 5.401 -2.923 1.00 0.00 C ATOM 310 CG TRP A 21 -3.740 4.853 -3.901 1.00 0.00 C ATOM 311 CD1 TRP A 21 -5.101 4.854 -3.769 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.455 4.184 -5.145 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.687 4.210 -4.833 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.696 3.786 -5.689 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.259 3.902 -5.801 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.759 3.083 -6.887 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.323 3.195 -7.010 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.556 2.789 -7.545 1.00 0.00 C ATOM 0 H TRP A 21 -2.502 2.452 -2.270 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.345 4.975 -1.395 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.131 6.276 -2.433 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.845 5.746 -3.498 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.640 5.298 -2.945 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.689 4.070 -4.966 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.311 4.218 -5.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.708 2.772 -7.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.411 2.959 -7.537 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.578 2.243 -8.476 1.00 0.00 H new ATOM 329 N CYS A 22 -3.608 5.151 0.020 1.00 0.00 N ATOM 330 CA CYS A 22 -4.554 5.081 1.114 1.00 0.00 C ATOM 331 C CYS A 22 -5.785 5.837 0.663 1.00 0.00 C ATOM 332 O CYS A 22 -5.697 7.018 0.330 1.00 0.00 O ATOM 333 CB CYS A 22 -3.921 5.744 2.372 1.00 0.00 C ATOM 334 SG CYS A 22 -4.862 5.590 3.928 1.00 0.00 S ATOM 0 H CYS A 22 -3.223 6.088 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.814 4.055 1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.933 5.311 2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.776 6.804 2.164 1.00 0.00 H new ATOM 339 N ASP A 23 -6.970 5.159 0.642 1.00 0.00 N ATOM 340 CA ASP A 23 -8.241 5.716 0.216 1.00 0.00 C ATOM 341 C ASP A 23 -9.054 6.120 1.430 1.00 0.00 C ATOM 342 O ASP A 23 -9.002 7.278 1.842 1.00 0.00 O ATOM 343 CB ASP A 23 -9.017 4.718 -0.699 1.00 0.00 C ATOM 344 CG ASP A 23 -8.611 4.911 -2.164 1.00 0.00 C ATOM 345 OD1 ASP A 23 -8.729 6.058 -2.670 1.00 0.00 O ATOM 346 OD2 ASP A 23 -8.202 3.907 -2.802 1.00 0.00 O ATOM 0 H ASP A 23 -7.044 4.184 0.934 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.055 6.608 -0.383 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.809 3.694 -0.389 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.090 4.873 -0.589 1.00 0.00 H new ATOM 351 N HIS A 24 -9.849 5.182 2.008 1.00 0.00 N ATOM 352 CA HIS A 24 -10.835 5.480 3.029 1.00 0.00 C ATOM 353 C HIS A 24 -10.830 4.362 4.033 1.00 0.00 C ATOM 354 O HIS A 24 -10.792 4.594 5.241 1.00 0.00 O ATOM 355 CB HIS A 24 -12.269 5.641 2.445 1.00 0.00 C ATOM 356 CG HIS A 24 -12.364 6.748 1.430 1.00 0.00 C ATOM 357 ND1 HIS A 24 -12.276 8.089 1.742 1.00 0.00 N ATOM 358 CD2 HIS A 24 -12.489 6.691 0.075 1.00 0.00 C ATOM 359 CE1 HIS A 24 -12.355 8.768 0.569 1.00 0.00 C ATOM 360 NE2 HIS A 24 -12.483 7.963 -0.469 1.00 0.00 N ATOM 0 H HIS A 24 -9.807 4.193 1.762 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.568 6.430 3.491 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.576 4.703 1.982 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.968 5.839 3.258 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.580 5.779 -0.496 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.317 9.845 0.494 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.560 8.221 -1.453 1.00 0.00 H new ATOM 368 N ARG A 25 -10.903 3.102 3.524 1.00 0.00 N ATOM 369 CA ARG A 25 -11.108 1.871 4.258 1.00 0.00 C ATOM 370 C ARG A 25 -9.801 1.224 4.664 1.00 0.00 C ATOM 371 O ARG A 25 -9.743 0.502 5.657 1.00 0.00 O ATOM 372 CB ARG A 25 -11.948 0.863 3.428 1.00 0.00 C ATOM 373 CG ARG A 25 -13.311 1.443 3.007 1.00 0.00 C ATOM 374 CD ARG A 25 -14.129 0.482 2.127 1.00 0.00 C ATOM 375 NE ARG A 25 -15.434 1.134 1.748 1.00 0.00 N ATOM 376 CZ ARG A 25 -15.579 2.015 0.707 1.00 0.00 C ATOM 377 NH1 ARG A 25 -14.523 2.354 -0.086 1.00 0.00 N ATOM 378 NH2 ARG A 25 -16.806 2.561 0.462 1.00 0.00 N ATOM 0 H ARG A 25 -10.811 2.933 2.522 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.652 2.136 5.165 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.389 0.574 2.538 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.107 -0.043 4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.887 1.688 3.900 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -13.151 2.375 2.465 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.565 0.224 1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.317 -0.448 2.663 1.00 0.00 H new ATOM 0 HE ARG A 25 -16.261 0.906 2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.603 1.950 0.090 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.653 3.011 -0.855 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -17.601 2.312 1.050 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -16.927 3.218 -0.309 1.00 0.00 H new ATOM 392 N GLY A 26 -8.721 1.468 3.880 1.00 0.00 N ATOM 393 CA GLY A 26 -7.432 0.876 4.139 1.00 0.00 C ATOM 394 C GLY A 26 -6.559 1.171 2.970 1.00 0.00 C ATOM 395 O GLY A 26 -6.755 2.147 2.248 1.00 0.00 O ATOM 0 H GLY A 26 -8.742 2.079 3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.000 1.284 5.053 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.527 -0.200 4.284 1.00 0.00 H new ATOM 399 N CYS A 27 -5.545 0.287 2.773 1.00 0.00 N ATOM 400 CA CYS A 27 -4.545 0.326 1.720 1.00 0.00 C ATOM 401 C CYS A 27 -5.033 -0.376 0.469 1.00 0.00 C ATOM 402 O CYS A 27 -5.924 -1.223 0.494 1.00 0.00 O ATOM 403 CB CYS A 27 -3.211 -0.354 2.155 1.00 0.00 C ATOM 404 SG CYS A 27 -2.195 0.671 3.257 1.00 0.00 S ATOM 0 H CYS A 27 -5.413 -0.512 3.393 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.368 1.382 1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.439 -1.295 2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.632 -0.600 1.265 1.00 0.00 H new ATOM 409 N ILE A 28 -4.381 0.003 -0.659 1.00 0.00 N ATOM 410 CA ILE A 28 -4.547 -0.486 -2.007 1.00 0.00 C ATOM 411 C ILE A 28 -3.213 -1.142 -2.292 1.00 0.00 C ATOM 412 O ILE A 28 -2.183 -0.671 -1.815 1.00 0.00 O ATOM 413 CB ILE A 28 -4.858 0.666 -2.970 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.164 1.395 -2.549 1.00 0.00 C ATOM 415 CG2 ILE A 28 -4.916 0.181 -4.435 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.461 0.624 -2.798 1.00 0.00 C ATOM 0 H ILE A 28 -3.664 0.727 -0.619 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.381 -1.176 -2.131 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.042 1.386 -2.910 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.101 1.631 -1.487 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.218 2.343 -3.083 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.139 1.024 -5.089 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.955 -0.251 -4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.696 -0.574 -4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.310 1.223 -2.468 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.559 0.411 -3.862 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.440 -0.313 -2.241 1.00 0.00 H new ATOM 428 N CYS A 29 -3.197 -2.269 -3.051 1.00 0.00 N ATOM 429 CA CYS A 29 -2.008 -3.009 -3.391 1.00 0.00 C ATOM 430 C CYS A 29 -2.039 -3.215 -4.885 1.00 0.00 C ATOM 431 O CYS A 29 -2.929 -3.885 -5.406 1.00 0.00 O ATOM 432 CB CYS A 29 -1.977 -4.378 -2.667 1.00 0.00 C ATOM 433 SG CYS A 29 -1.735 -4.153 -0.882 1.00 0.00 S ATOM 0 H CYS A 29 -4.046 -2.678 -3.441 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.117 -2.462 -3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.910 -4.912 -2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.174 -4.992 -3.074 1.00 0.00 H new ATOM 438 N GLU A 30 -1.034 -2.639 -5.603 1.00 0.00 N ATOM 439 CA GLU A 30 -0.835 -2.779 -7.036 1.00 0.00 C ATOM 440 C GLU A 30 0.455 -3.535 -7.247 1.00 0.00 C ATOM 441 O GLU A 30 1.377 -3.450 -6.438 1.00 0.00 O ATOM 442 CB GLU A 30 -0.748 -1.415 -7.776 1.00 0.00 C ATOM 443 CG GLU A 30 -1.978 -0.507 -7.578 1.00 0.00 C ATOM 444 CD GLU A 30 -3.239 -1.171 -8.132 1.00 0.00 C ATOM 445 OE1 GLU A 30 -3.273 -1.440 -9.363 1.00 0.00 O ATOM 446 OE2 GLU A 30 -4.185 -1.411 -7.336 1.00 0.00 O ATOM 0 H GLU A 30 -0.327 -2.048 -5.165 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.696 -3.306 -7.448 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.140 -0.884 -7.432 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.616 -1.601 -8.842 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.110 -0.293 -6.517 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.815 0.448 -8.078 1.00 0.00 H new ATOM 453 N SER A 31 0.539 -4.289 -8.371 1.00 0.00 N ATOM 454 CA SER A 31 1.689 -5.082 -8.753 1.00 0.00 C ATOM 455 C SER A 31 2.722 -4.173 -9.453 1.00 0.00 C ATOM 456 O SER A 31 2.383 -3.603 -10.524 1.00 0.00 O ATOM 457 CB SER A 31 1.292 -6.246 -9.698 1.00 0.00 C ATOM 458 OG SER A 31 2.389 -7.114 -9.959 1.00 0.00 O ATOM 459 OXT SER A 31 3.852 -4.040 -8.914 1.00 0.00 O ATOM 0 H SER A 31 -0.225 -4.350 -9.044 1.00 0.00 H new ATOM 0 HA SER A 31 2.119 -5.518 -7.851 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.477 -6.815 -9.251 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.919 -5.840 -10.638 1.00 0.00 H new ATOM 0 HG SER A 31 2.100 -7.836 -10.556 1.00 0.00 H new