USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 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 2 THR OG1 : rot -178:sc=-0.00319 USER MOD Set 1.2: A 3 THR OG1 : rot 180:sc= 0.111 USER MOD Set 1.3: A 5 LYS NZ :NH3+ -121:sc= 0.0928 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -114:sc= 0.0917 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.441 X(o=-0.44,f=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.92 K(o=-0.92,f=-0.23) USER MOD Single : A 16 ASN : amide:sc= -0.0312 X(o=-0.031,f=-0.031) USER MOD Single : A 17 THR OG1 : rot -46:sc= 0.368 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.954 3.740 7.985 1.00 0.00 N ATOM 2 CA CYS A 1 -1.956 4.438 7.132 1.00 0.00 C ATOM 3 C CYS A 1 -1.623 5.801 7.688 1.00 0.00 C ATOM 4 O CYS A 1 -2.222 6.261 8.661 1.00 0.00 O ATOM 5 CB CYS A 1 -2.462 4.503 5.649 1.00 0.00 C ATOM 6 SG CYS A 1 -3.939 5.544 5.330 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.514 2.904 8.421 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.285 4.385 8.730 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.761 3.441 7.401 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.027 3.867 7.136 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.646 4.870 5.026 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.683 3.488 5.320 1.00 0.00 H new ATOM 13 N THR A 2 -0.665 6.508 7.025 1.00 0.00 N ATOM 14 CA THR A 2 -0.336 7.901 7.217 1.00 0.00 C ATOM 15 C THR A 2 -0.905 8.645 6.017 1.00 0.00 C ATOM 16 O THR A 2 -1.800 9.477 6.157 1.00 0.00 O ATOM 17 CB THR A 2 1.170 8.114 7.396 1.00 0.00 C ATOM 18 OG1 THR A 2 1.967 7.356 6.487 1.00 0.00 O ATOM 19 CG2 THR A 2 1.553 7.721 8.838 1.00 0.00 C ATOM 0 H THR A 2 -0.084 6.073 6.308 1.00 0.00 H new ATOM 0 HA THR A 2 -0.773 8.287 8.138 1.00 0.00 H new ATOM 0 HB THR A 2 1.371 9.165 7.191 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.916 7.514 6.674 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.623 7.867 8.983 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.003 8.344 9.543 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.303 6.674 9.008 1.00 0.00 H new ATOM 27 N THR A 3 -0.385 8.315 4.806 1.00 0.00 N ATOM 28 CA THR A 3 -0.821 8.800 3.510 1.00 0.00 C ATOM 29 C THR A 3 -0.764 7.563 2.624 1.00 0.00 C ATOM 30 O THR A 3 -0.895 6.439 3.105 1.00 0.00 O ATOM 31 CB THR A 3 0.021 9.981 2.975 1.00 0.00 C ATOM 32 OG1 THR A 3 1.424 9.752 3.081 1.00 0.00 O ATOM 33 CG2 THR A 3 -0.333 11.273 3.744 1.00 0.00 C ATOM 0 H THR A 3 0.395 7.663 4.725 1.00 0.00 H new ATOM 0 HA THR A 3 -1.820 9.233 3.549 1.00 0.00 H new ATOM 0 HB THR A 3 -0.221 10.083 1.917 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.909 10.527 2.728 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.265 12.100 3.361 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.391 11.498 3.610 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.123 11.134 4.805 1.00 0.00 H new ATOM 41 N SER A 4 -0.515 7.761 1.296 1.00 0.00 N ATOM 42 CA SER A 4 -0.266 6.798 0.229 1.00 0.00 C ATOM 43 C SER A 4 0.986 5.945 0.401 1.00 0.00 C ATOM 44 O SER A 4 1.038 4.825 -0.100 1.00 0.00 O ATOM 45 CB SER A 4 -0.239 7.513 -1.159 1.00 0.00 C ATOM 46 OG SER A 4 0.690 8.594 -1.215 1.00 0.00 O ATOM 0 H SER A 4 -0.485 8.712 0.928 1.00 0.00 H new ATOM 0 HA SER A 4 -1.101 6.100 0.285 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.013 6.785 -1.931 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.237 7.887 -1.387 1.00 0.00 H new ATOM 0 HG SER A 4 0.664 9.001 -2.106 1.00 0.00 H new ATOM 52 N LYS A 5 2.013 6.480 1.130 1.00 0.00 N ATOM 53 CA LYS A 5 3.359 5.936 1.284 1.00 0.00 C ATOM 54 C LYS A 5 3.506 4.813 2.301 1.00 0.00 C ATOM 55 O LYS A 5 4.579 4.225 2.427 1.00 0.00 O ATOM 56 CB LYS A 5 4.400 7.053 1.561 1.00 0.00 C ATOM 57 CG LYS A 5 4.329 7.656 2.972 1.00 0.00 C ATOM 58 CD LYS A 5 5.172 8.929 3.139 1.00 0.00 C ATOM 59 CE LYS A 5 5.261 9.426 4.590 1.00 0.00 C ATOM 60 NZ LYS A 5 3.930 9.787 5.129 1.00 0.00 N ATOM 0 H LYS A 5 1.895 7.351 1.647 1.00 0.00 H new ATOM 0 HA LYS A 5 3.561 5.474 0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.399 6.648 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.261 7.851 0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.290 7.885 3.209 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.664 6.911 3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.179 8.739 2.767 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.748 9.719 2.519 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.708 8.651 5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.920 10.293 4.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.932 10.786 5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.207 9.641 4.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.714 9.188 5.951 1.00 0.00 H new ATOM 74 N GLU A 6 2.407 4.490 3.041 1.00 0.00 N ATOM 75 CA GLU A 6 2.323 3.450 4.054 1.00 0.00 C ATOM 76 C GLU A 6 1.584 2.246 3.490 1.00 0.00 C ATOM 77 O GLU A 6 1.398 1.233 4.163 1.00 0.00 O ATOM 78 CB GLU A 6 1.633 4.006 5.331 1.00 0.00 C ATOM 79 CG GLU A 6 1.771 3.170 6.621 1.00 0.00 C ATOM 80 CD GLU A 6 3.244 2.984 6.985 1.00 0.00 C ATOM 81 OE1 GLU A 6 3.923 4.011 7.253 1.00 0.00 O ATOM 82 OE2 GLU A 6 3.709 1.812 7.000 1.00 0.00 O ATOM 0 H GLU A 6 1.523 4.985 2.925 1.00 0.00 H new ATOM 0 HA GLU A 6 3.325 3.127 4.336 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.034 5.001 5.527 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.571 4.127 5.117 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.248 3.665 7.439 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.299 2.197 6.483 1.00 0.00 H new ATOM 89 N CYS A 7 1.176 2.337 2.192 1.00 0.00 N ATOM 90 CA CYS A 7 0.553 1.288 1.407 1.00 0.00 C ATOM 91 C CYS A 7 1.542 0.775 0.371 1.00 0.00 C ATOM 92 O CYS A 7 1.181 0.009 -0.520 1.00 0.00 O ATOM 93 CB CYS A 7 -0.741 1.779 0.705 1.00 0.00 C ATOM 94 SG CYS A 7 -1.983 2.436 1.869 1.00 0.00 S ATOM 0 H CYS A 7 1.289 3.199 1.658 1.00 0.00 H new ATOM 0 HA CYS A 7 0.271 0.483 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.484 2.554 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.179 0.953 0.144 1.00 0.00 H new ATOM 99 N TRP A 8 2.836 1.188 0.497 1.00 0.00 N ATOM 100 CA TRP A 8 3.967 0.822 -0.344 1.00 0.00 C ATOM 101 C TRP A 8 4.729 -0.327 0.292 1.00 0.00 C ATOM 102 O TRP A 8 5.463 -1.051 -0.377 1.00 0.00 O ATOM 103 CB TRP A 8 4.941 2.007 -0.554 1.00 0.00 C ATOM 104 CG TRP A 8 4.377 3.212 -1.291 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.143 3.462 -1.821 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.156 4.392 -1.521 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.093 4.733 -2.349 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.327 5.321 -2.183 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.466 4.698 -1.189 1.00 0.00 C ATOM 110 CZ2 TRP A 8 4.803 6.583 -2.523 1.00 0.00 C ATOM 111 CZ3 TRP A 8 6.950 5.968 -1.531 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.130 6.898 -2.189 1.00 0.00 C ATOM 0 H TRP A 8 3.113 1.826 1.243 1.00 0.00 H new ATOM 0 HA TRP A 8 3.567 0.529 -1.315 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.296 2.337 0.422 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.810 1.644 -1.103 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.321 2.761 -1.825 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.280 5.165 -2.788 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.094 3.980 -0.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.171 7.299 -3.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.967 6.235 -1.285 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.526 7.870 -2.442 1.00 0.00 H new ATOM 123 N SER A 9 4.557 -0.486 1.628 1.00 0.00 N ATOM 124 CA SER A 9 5.196 -1.480 2.459 1.00 0.00 C ATOM 125 C SER A 9 4.070 -2.093 3.277 1.00 0.00 C ATOM 126 O SER A 9 3.994 -1.882 4.486 1.00 0.00 O ATOM 127 CB SER A 9 6.294 -0.810 3.343 1.00 0.00 C ATOM 128 OG SER A 9 7.117 -1.748 4.029 1.00 0.00 O ATOM 0 H SER A 9 3.932 0.118 2.161 1.00 0.00 H new ATOM 0 HA SER A 9 5.713 -2.251 1.888 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.922 -0.179 2.714 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.815 -0.157 4.072 1.00 0.00 H new ATOM 0 HG SER A 9 7.784 -1.269 4.563 1.00 0.00 H new ATOM 134 N VAL A 10 3.148 -2.857 2.618 1.00 0.00 N ATOM 135 CA VAL A 10 1.957 -3.405 3.248 1.00 0.00 C ATOM 136 C VAL A 10 1.706 -4.777 2.674 1.00 0.00 C ATOM 137 O VAL A 10 1.558 -5.748 3.410 1.00 0.00 O ATOM 138 CB VAL A 10 0.747 -2.456 3.156 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.065 -2.357 1.770 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.264 -2.777 4.277 1.00 0.00 C ATOM 0 H VAL A 10 3.232 -3.098 1.630 1.00 0.00 H new ATOM 0 HA VAL A 10 2.120 -3.507 4.321 1.00 0.00 H new ATOM 0 HB VAL A 10 1.155 -1.456 3.300 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.772 -1.661 1.825 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.786 -1.999 1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.299 -3.340 1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.116 -2.101 4.203 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.608 -3.806 4.173 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.216 -2.651 5.247 1.00 0.00 H new ATOM 150 N CYS A 11 1.668 -4.862 1.318 1.00 0.00 N ATOM 151 CA CYS A 11 1.463 -6.058 0.513 1.00 0.00 C ATOM 152 C CYS A 11 2.767 -6.454 -0.150 1.00 0.00 C ATOM 153 O CYS A 11 2.812 -7.392 -0.940 1.00 0.00 O ATOM 154 CB CYS A 11 0.391 -5.852 -0.592 1.00 0.00 C ATOM 155 SG CYS A 11 -1.305 -5.684 0.039 1.00 0.00 S ATOM 0 H CYS A 11 1.790 -4.033 0.736 1.00 0.00 H new ATOM 0 HA CYS A 11 1.112 -6.840 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.643 -4.960 -1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.429 -6.696 -1.281 1.00 0.00 H new ATOM 160 N GLN A 12 3.872 -5.741 0.186 1.00 0.00 N ATOM 161 CA GLN A 12 5.245 -5.997 -0.208 1.00 0.00 C ATOM 162 C GLN A 12 5.906 -6.834 0.871 1.00 0.00 C ATOM 163 O GLN A 12 6.797 -7.641 0.609 1.00 0.00 O ATOM 164 CB GLN A 12 5.975 -4.637 -0.375 1.00 0.00 C ATOM 165 CG GLN A 12 7.455 -4.711 -0.783 1.00 0.00 C ATOM 166 CD GLN A 12 7.996 -3.287 -0.959 1.00 0.00 C ATOM 167 OE1 GLN A 12 8.608 -2.731 -0.040 1.00 0.00 O ATOM 168 NE2 GLN A 12 7.750 -2.695 -2.167 1.00 0.00 N ATOM 0 H GLN A 12 3.801 -4.917 0.783 1.00 0.00 H new ATOM 0 HA GLN A 12 5.288 -6.538 -1.153 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.442 -4.051 -1.123 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.905 -4.092 0.566 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.029 -5.241 -0.023 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.562 -5.272 -1.711 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.239 -3.203 -2.889 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.077 -1.746 -2.346 1.00 0.00 H new ATOM 177 N ARG A 13 5.423 -6.638 2.127 1.00 0.00 N ATOM 178 CA ARG A 13 5.836 -7.283 3.357 1.00 0.00 C ATOM 179 C ARG A 13 4.923 -8.443 3.720 1.00 0.00 C ATOM 180 O ARG A 13 5.180 -9.143 4.698 1.00 0.00 O ATOM 181 CB ARG A 13 5.841 -6.261 4.527 1.00 0.00 C ATOM 182 CG ARG A 13 6.734 -5.027 4.279 1.00 0.00 C ATOM 183 CD ARG A 13 8.217 -5.321 3.989 1.00 0.00 C ATOM 184 NE ARG A 13 8.806 -6.072 5.151 1.00 0.00 N ATOM 185 CZ ARG A 13 10.087 -6.557 5.156 1.00 0.00 C ATOM 186 NH1 ARG A 13 10.911 -6.369 4.085 1.00 0.00 N ATOM 187 NH2 ARG A 13 10.543 -7.238 6.247 1.00 0.00 N ATOM 0 H ARG A 13 4.675 -5.966 2.295 1.00 0.00 H new ATOM 0 HA ARG A 13 6.842 -7.670 3.194 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.819 -5.927 4.708 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.177 -6.764 5.434 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.323 -4.467 3.439 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.676 -4.378 5.153 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.312 -5.907 3.075 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.761 -4.390 3.829 1.00 0.00 H new ATOM 0 HE ARG A 13 8.224 -6.228 5.974 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.575 -5.862 3.266 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.863 -6.736 4.103 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.931 -7.382 7.050 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.496 -7.603 6.259 1.00 0.00 H new ATOM 201 N LEU A 14 3.832 -8.666 2.932 1.00 0.00 N ATOM 202 CA LEU A 14 2.850 -9.721 3.128 1.00 0.00 C ATOM 203 C LEU A 14 2.941 -10.651 1.939 1.00 0.00 C ATOM 204 O LEU A 14 3.148 -11.853 2.103 1.00 0.00 O ATOM 205 CB LEU A 14 1.414 -9.154 3.319 1.00 0.00 C ATOM 206 CG LEU A 14 0.474 -9.956 4.260 1.00 0.00 C ATOM 207 CD1 LEU A 14 -0.819 -9.156 4.518 1.00 0.00 C ATOM 208 CD2 LEU A 14 0.137 -11.383 3.789 1.00 0.00 C ATOM 0 H LEU A 14 3.624 -8.084 2.120 1.00 0.00 H new ATOM 0 HA LEU A 14 3.066 -10.267 4.046 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.497 -8.138 3.704 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.940 -9.086 2.340 1.00 0.00 H new ATOM 0 HG LEU A 14 1.035 -10.091 5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.473 -9.725 5.179 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.570 -8.203 4.986 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.329 -8.973 3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.524 -11.859 4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.359 -11.338 2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.055 -11.963 3.700 1.00 0.00 H new ATOM 220 N HIS A 15 2.790 -10.097 0.701 1.00 0.00 N ATOM 221 CA HIS A 15 2.831 -10.816 -0.561 1.00 0.00 C ATOM 222 C HIS A 15 4.145 -10.485 -1.256 1.00 0.00 C ATOM 223 O HIS A 15 5.205 -10.691 -0.667 1.00 0.00 O ATOM 224 CB HIS A 15 1.574 -10.547 -1.432 1.00 0.00 C ATOM 225 CG HIS A 15 0.290 -10.666 -0.660 1.00 0.00 C ATOM 226 ND1 HIS A 15 -0.196 -11.843 -0.132 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.625 -9.711 -0.336 1.00 0.00 C ATOM 228 CE1 HIS A 15 -1.372 -11.543 0.476 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.672 -10.262 0.380 1.00 0.00 N ATOM 0 H HIS A 15 2.631 -9.097 0.575 1.00 0.00 H new ATOM 0 HA HIS A 15 2.801 -11.891 -0.380 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.643 -9.547 -1.861 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.558 -11.250 -2.264 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.544 -8.667 -0.602 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.991 -12.270 0.981 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.493 -9.784 0.751 1.00 0.00 H new ATOM 237 N ASN A 16 4.126 -9.987 -2.527 1.00 0.00 N ATOM 238 CA ASN A 16 5.307 -9.848 -3.362 1.00 0.00 C ATOM 239 C ASN A 16 5.042 -8.740 -4.354 1.00 0.00 C ATOM 240 O ASN A 16 5.437 -8.836 -5.515 1.00 0.00 O ATOM 241 CB ASN A 16 5.602 -11.140 -4.199 1.00 0.00 C ATOM 242 CG ASN A 16 6.018 -12.332 -3.320 1.00 0.00 C ATOM 243 OD1 ASN A 16 5.269 -13.307 -3.187 1.00 0.00 O ATOM 244 ND2 ASN A 16 7.245 -12.237 -2.724 1.00 0.00 N ATOM 0 H ASN A 16 3.270 -9.674 -2.984 1.00 0.00 H new ATOM 0 HA ASN A 16 6.156 -9.650 -2.708 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.714 -11.408 -4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.394 -10.930 -4.918 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.585 -12.996 -2.133 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.820 -11.407 -2.870 1.00 0.00 H new ATOM 251 N THR A 17 4.347 -7.648 -3.933 1.00 0.00 N ATOM 252 CA THR A 17 3.902 -6.569 -4.790 1.00 0.00 C ATOM 253 C THR A 17 4.692 -5.329 -4.409 1.00 0.00 C ATOM 254 O THR A 17 5.728 -5.424 -3.754 1.00 0.00 O ATOM 255 CB THR A 17 2.376 -6.430 -4.774 1.00 0.00 C ATOM 256 OG1 THR A 17 1.844 -6.169 -3.483 1.00 0.00 O ATOM 257 CG2 THR A 17 1.770 -7.747 -5.316 1.00 0.00 C ATOM 0 H THR A 17 4.085 -7.512 -2.957 1.00 0.00 H new ATOM 0 HA THR A 17 4.109 -6.769 -5.841 1.00 0.00 H new ATOM 0 HB THR A 17 2.116 -5.572 -5.394 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.255 -6.774 -2.831 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.682 -7.674 -5.315 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.122 -7.918 -6.334 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.079 -8.578 -4.681 1.00 0.00 H new ATOM 265 N SER A 18 4.232 -4.138 -4.861 1.00 0.00 N ATOM 266 CA SER A 18 4.998 -2.906 -4.847 1.00 0.00 C ATOM 267 C SER A 18 4.200 -1.840 -4.130 1.00 0.00 C ATOM 268 O SER A 18 4.109 -1.832 -2.904 1.00 0.00 O ATOM 269 CB SER A 18 5.421 -2.514 -6.299 1.00 0.00 C ATOM 270 OG SER A 18 6.375 -1.455 -6.349 1.00 0.00 O ATOM 0 H SER A 18 3.296 -4.023 -5.250 1.00 0.00 H new ATOM 0 HA SER A 18 5.929 -3.032 -4.295 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.837 -3.390 -6.797 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.534 -2.220 -6.860 1.00 0.00 H new ATOM 0 HG SER A 18 6.598 -1.260 -7.283 1.00 0.00 H new ATOM 276 N LYS A 19 3.636 -0.895 -4.924 1.00 0.00 N ATOM 277 CA LYS A 19 3.082 0.395 -4.549 1.00 0.00 C ATOM 278 C LYS A 19 1.634 0.298 -4.099 1.00 0.00 C ATOM 279 O LYS A 19 1.060 -0.786 -4.020 1.00 0.00 O ATOM 280 CB LYS A 19 3.252 1.383 -5.742 1.00 0.00 C ATOM 281 CG LYS A 19 3.440 2.860 -5.350 1.00 0.00 C ATOM 282 CD LYS A 19 3.764 3.774 -6.539 1.00 0.00 C ATOM 283 CE LYS A 19 3.963 5.235 -6.113 1.00 0.00 C ATOM 284 NZ LYS A 19 4.274 6.094 -7.278 1.00 0.00 N ATOM 0 H LYS A 19 3.559 -1.048 -5.930 1.00 0.00 H new ATOM 0 HA LYS A 19 3.631 0.772 -3.686 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.112 1.069 -6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.376 1.304 -6.386 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.532 3.217 -4.865 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.243 2.933 -4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.667 3.416 -7.034 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.956 3.717 -7.269 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.062 5.599 -5.620 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.772 5.298 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.403 7.076 -6.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.147 5.759 -7.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.490 6.051 -7.960 1.00 0.00 H new ATOM 298 N GLY A 20 1.028 1.456 -3.765 1.00 0.00 N ATOM 299 CA GLY A 20 -0.307 1.538 -3.239 1.00 0.00 C ATOM 300 C GLY A 20 -0.641 2.976 -3.033 1.00 0.00 C ATOM 301 O GLY A 20 0.181 3.866 -3.247 1.00 0.00 O ATOM 0 H GLY A 20 1.480 2.365 -3.864 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.016 1.079 -3.928 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.379 0.993 -2.298 1.00 0.00 H new ATOM 305 N TRP A 21 -1.888 3.228 -2.572 1.00 0.00 N ATOM 306 CA TRP A 21 -2.353 4.502 -2.101 1.00 0.00 C ATOM 307 C TRP A 21 -3.397 4.169 -1.074 1.00 0.00 C ATOM 308 O TRP A 21 -3.920 3.058 -1.047 1.00 0.00 O ATOM 309 CB TRP A 21 -2.894 5.446 -3.214 1.00 0.00 C ATOM 310 CG TRP A 21 -3.916 4.865 -4.188 1.00 0.00 C ATOM 311 CD1 TRP A 21 -5.276 4.832 -4.059 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.611 4.198 -5.428 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.844 4.168 -5.121 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.840 3.762 -5.972 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.407 3.946 -6.080 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.881 3.050 -7.166 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.451 3.237 -7.288 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.669 2.790 -7.821 1.00 0.00 C ATOM 0 H TRP A 21 -2.606 2.505 -2.527 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.526 5.080 -1.688 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.343 6.314 -2.731 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.044 5.807 -3.793 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.827 5.266 -3.238 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.842 4.004 -5.256 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.469 4.286 -5.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.819 2.707 -7.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.532 3.031 -7.817 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.673 2.238 -8.749 1.00 0.00 H new ATOM 329 N CYS A 22 -3.722 5.141 -0.184 1.00 0.00 N ATOM 330 CA CYS A 22 -4.625 4.944 0.931 1.00 0.00 C ATOM 331 C CYS A 22 -5.938 5.634 0.645 1.00 0.00 C ATOM 332 O CYS A 22 -5.996 6.847 0.454 1.00 0.00 O ATOM 333 CB CYS A 22 -4.011 5.439 2.272 1.00 0.00 C ATOM 334 SG CYS A 22 -4.823 4.684 3.726 1.00 0.00 S ATOM 0 H CYS A 22 -3.348 6.089 -0.239 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.800 3.874 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.947 5.205 2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.100 6.524 2.331 1.00 0.00 H new ATOM 339 N ASP A 23 -7.035 4.827 0.662 1.00 0.00 N ATOM 340 CA ASP A 23 -8.419 5.238 0.644 1.00 0.00 C ATOM 341 C ASP A 23 -8.934 5.010 2.054 1.00 0.00 C ATOM 342 O ASP A 23 -8.202 4.528 2.919 1.00 0.00 O ATOM 343 CB ASP A 23 -9.195 4.391 -0.403 1.00 0.00 C ATOM 344 CG ASP A 23 -8.830 4.863 -1.813 1.00 0.00 C ATOM 345 OD1 ASP A 23 -9.069 6.063 -2.116 1.00 0.00 O ATOM 346 OD2 ASP A 23 -8.318 4.031 -2.606 1.00 0.00 O ATOM 0 H ASP A 23 -6.942 3.812 0.690 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.547 6.282 0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.950 3.335 -0.286 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.269 4.488 -0.242 1.00 0.00 H new ATOM 351 N HIS A 24 -10.223 5.359 2.333 1.00 0.00 N ATOM 352 CA HIS A 24 -10.856 5.297 3.647 1.00 0.00 C ATOM 353 C HIS A 24 -11.525 3.959 3.932 1.00 0.00 C ATOM 354 O HIS A 24 -12.339 3.842 4.846 1.00 0.00 O ATOM 355 CB HIS A 24 -11.880 6.448 3.820 1.00 0.00 C ATOM 356 CG HIS A 24 -11.253 7.794 3.564 1.00 0.00 C ATOM 357 ND1 HIS A 24 -10.268 8.344 4.356 1.00 0.00 N ATOM 358 CD2 HIS A 24 -11.452 8.683 2.551 1.00 0.00 C ATOM 359 CE1 HIS A 24 -9.926 9.529 3.789 1.00 0.00 C ATOM 360 NE2 HIS A 24 -10.617 9.777 2.693 1.00 0.00 N ATOM 0 H HIS A 24 -10.857 5.701 1.611 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.051 5.410 4.373 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.714 6.299 3.135 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.289 6.423 4.830 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.163 8.552 1.749 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.174 10.193 4.189 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -10.550 10.594 2.085 1.00 0.00 H new ATOM 368 N ARG A 25 -11.152 2.915 3.145 1.00 0.00 N ATOM 369 CA ARG A 25 -11.539 1.534 3.266 1.00 0.00 C ATOM 370 C ARG A 25 -10.330 0.686 3.614 1.00 0.00 C ATOM 371 O ARG A 25 -10.484 -0.453 4.052 1.00 0.00 O ATOM 372 CB ARG A 25 -12.269 1.052 1.982 1.00 0.00 C ATOM 373 CG ARG A 25 -11.656 1.417 0.605 1.00 0.00 C ATOM 374 CD ARG A 25 -10.415 0.633 0.144 1.00 0.00 C ATOM 375 NE ARG A 25 -10.725 -0.838 0.192 1.00 0.00 N ATOM 376 CZ ARG A 25 -9.769 -1.811 0.072 1.00 0.00 C ATOM 377 NH1 ARG A 25 -8.460 -1.483 -0.118 1.00 0.00 N ATOM 378 NH2 ARG A 25 -10.134 -3.124 0.146 1.00 0.00 N ATOM 0 H ARG A 25 -10.523 3.057 2.355 1.00 0.00 H new ATOM 0 HA ARG A 25 -12.253 1.426 4.082 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.348 -0.034 2.033 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -13.284 1.447 2.009 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.431 1.292 -0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.396 2.475 0.624 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.137 0.927 -0.868 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.565 0.861 0.787 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.695 -1.125 0.320 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.183 -0.503 -0.172 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.758 -2.218 -0.206 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.112 -3.374 0.290 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.428 -3.855 0.058 1.00 0.00 H new ATOM 392 N GLY A 26 -9.094 1.229 3.422 1.00 0.00 N ATOM 393 CA GLY A 26 -7.851 0.549 3.725 1.00 0.00 C ATOM 394 C GLY A 26 -6.838 0.944 2.697 1.00 0.00 C ATOM 395 O GLY A 26 -6.999 1.937 1.989 1.00 0.00 O ATOM 0 H GLY A 26 -8.958 2.167 3.045 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.504 0.818 4.723 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.997 -0.531 3.719 1.00 0.00 H new ATOM 399 N CYS A 27 -5.752 0.129 2.581 1.00 0.00 N ATOM 400 CA CYS A 27 -4.680 0.263 1.607 1.00 0.00 C ATOM 401 C CYS A 27 -5.004 -0.521 0.354 1.00 0.00 C ATOM 402 O CYS A 27 -5.394 -1.687 0.403 1.00 0.00 O ATOM 403 CB CYS A 27 -3.304 -0.260 2.128 1.00 0.00 C ATOM 404 SG CYS A 27 -2.392 0.922 3.162 1.00 0.00 S ATOM 0 H CYS A 27 -5.613 -0.669 3.201 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.601 1.332 1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.470 -1.172 2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.684 -0.529 1.273 1.00 0.00 H new ATOM 409 N ILE A 28 -4.749 0.142 -0.808 1.00 0.00 N ATOM 410 CA ILE A 28 -4.726 -0.381 -2.166 1.00 0.00 C ATOM 411 C ILE A 28 -3.338 -0.957 -2.400 1.00 0.00 C ATOM 412 O ILE A 28 -2.349 -0.373 -1.965 1.00 0.00 O ATOM 413 CB ILE A 28 -5.045 0.713 -3.193 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.391 1.405 -2.846 1.00 0.00 C ATOM 415 CG2 ILE A 28 -5.039 0.160 -4.636 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.651 0.578 -3.109 1.00 0.00 C ATOM 0 H ILE A 28 -4.539 1.140 -0.796 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.489 -1.150 -2.288 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.257 1.465 -3.144 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.374 1.682 -1.792 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.460 2.330 -3.418 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.269 0.964 -5.335 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.055 -0.249 -4.865 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.789 -0.626 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.531 1.158 -2.831 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.704 0.322 -4.167 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.617 -0.336 -2.516 1.00 0.00 H new ATOM 428 N CYS A 29 -3.249 -2.140 -3.060 1.00 0.00 N ATOM 429 CA CYS A 29 -2.025 -2.868 -3.291 1.00 0.00 C ATOM 430 C CYS A 29 -1.937 -3.126 -4.777 1.00 0.00 C ATOM 431 O CYS A 29 -2.740 -3.874 -5.334 1.00 0.00 O ATOM 432 CB CYS A 29 -2.038 -4.205 -2.510 1.00 0.00 C ATOM 433 SG CYS A 29 -1.890 -3.900 -0.724 1.00 0.00 S ATOM 0 H CYS A 29 -4.067 -2.608 -3.449 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.163 -2.296 -2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.962 -4.745 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.216 -4.838 -2.846 1.00 0.00 H new ATOM 438 N GLU A 30 -0.930 -2.499 -5.447 1.00 0.00 N ATOM 439 CA GLU A 30 -0.618 -2.637 -6.858 1.00 0.00 C ATOM 440 C GLU A 30 0.713 -3.344 -6.962 1.00 0.00 C ATOM 441 O GLU A 30 1.575 -3.186 -6.102 1.00 0.00 O ATOM 442 CB GLU A 30 -0.514 -1.265 -7.581 1.00 0.00 C ATOM 443 CG GLU A 30 -1.789 -0.404 -7.485 1.00 0.00 C ATOM 444 CD GLU A 30 -2.969 -1.111 -8.150 1.00 0.00 C ATOM 445 OE1 GLU A 30 -2.891 -1.361 -9.383 1.00 0.00 O ATOM 446 OE2 GLU A 30 -3.965 -1.406 -7.438 1.00 0.00 O ATOM 0 H GLU A 30 -0.295 -1.856 -4.974 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.421 -3.196 -7.338 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.321 -0.706 -7.159 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.283 -1.437 -8.632 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.021 -0.204 -6.439 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.620 0.560 -7.964 1.00 0.00 H new ATOM 453 N SER A 31 0.893 -4.135 -8.047 1.00 0.00 N ATOM 454 CA SER A 31 2.077 -4.929 -8.329 1.00 0.00 C ATOM 455 C SER A 31 3.148 -4.078 -9.035 1.00 0.00 C ATOM 456 O SER A 31 2.777 -3.140 -9.790 1.00 0.00 O ATOM 457 CB SER A 31 1.765 -6.129 -9.252 1.00 0.00 C ATOM 458 OG SER A 31 0.806 -6.989 -8.651 1.00 0.00 O ATOM 459 OXT SER A 31 4.354 -4.394 -8.851 1.00 0.00 O ATOM 0 H SER A 31 0.179 -4.230 -8.769 1.00 0.00 H new ATOM 0 HA SER A 31 2.436 -5.290 -7.365 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.389 -5.769 -10.210 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.680 -6.684 -9.457 1.00 0.00 H new ATOM 0 HG SER A 31 0.620 -7.741 -9.251 1.00 0.00 H new