USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 311 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 10 TYR OH : rot 50:sc= -1.97 USER MOD Set 1.2: A 19 SER OG : rot -132:sc= 0.0834 USER MOD Single : A 2 THR OG1 : rot -36:sc= 0.0217 USER MOD Single : A 5 HIS : no HD1:sc=-0.00961 X(o=-0.0096,f=-0.0096) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0325 X(o=-0.032,f=-0.032) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -8.59! C(o=-10!,f=-8.6!) USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 0.865 (180deg=0.778) USER MOD Single : A 26 ASN : amide:sc= -0.566 X(o=-0.57,f=-0.14) USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.411) USER MOD Single : A 29 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.11) USER MOD Single : A 32 SER OG : rot 4:sc= 0.634 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.317 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -1.94! C(o=-4.9!,f=-1.9!) USER MOD Single : A 37 ASN :FLIP amide:sc= 0 F(o=-0.96,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 79:sc= 0.00812 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.33 K(o=-0.33,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -9.426 -4.011 11.380 1.00 0.00 N ATOM 26 CA THR A 2 -8.559 -3.053 10.685 1.00 0.00 C ATOM 27 C THR A 2 -9.000 -2.897 9.232 1.00 0.00 C ATOM 28 O THR A 2 -9.443 -3.858 8.601 1.00 0.00 O ATOM 29 CB THR A 2 -7.086 -3.483 10.733 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.894 -4.718 10.070 1.00 0.00 O ATOM 31 CG2 THR A 2 -6.540 -3.629 12.136 1.00 0.00 C ATOM 0 HA THR A 2 -8.651 -2.096 11.200 1.00 0.00 H new ATOM 0 HB THR A 2 -6.546 -2.678 10.234 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.669 -5.297 10.225 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.495 -3.935 12.090 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.616 -2.675 12.657 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.115 -4.383 12.674 1.00 0.00 H new ATOM 39 N CYS A 3 -8.886 -1.684 8.705 1.00 0.00 N ATOM 40 CA CYS A 3 -9.281 -1.410 7.325 1.00 0.00 C ATOM 41 C CYS A 3 -8.085 -0.999 6.472 1.00 0.00 C ATOM 42 O CYS A 3 -7.260 -0.184 6.885 1.00 0.00 O ATOM 43 CB CYS A 3 -10.368 -0.332 7.299 1.00 0.00 C ATOM 44 SG CYS A 3 -9.996 1.113 8.319 1.00 0.00 S ATOM 0 H CYS A 3 -8.524 -0.875 9.209 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.683 -2.327 6.895 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.519 -0.008 6.269 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -11.307 -0.770 7.636 1.00 0.00 H new ATOM 49 N GLU A 4 -7.997 -1.574 5.276 1.00 0.00 N ATOM 50 CA GLU A 4 -6.902 -1.276 4.359 1.00 0.00 C ATOM 51 C GLU A 4 -7.397 -0.439 3.184 1.00 0.00 C ATOM 52 O GLU A 4 -8.549 -0.564 2.757 1.00 0.00 O ATOM 53 CB GLU A 4 -6.266 -2.572 3.842 1.00 0.00 C ATOM 54 CG GLU A 4 -5.681 -3.456 4.936 1.00 0.00 C ATOM 55 CD GLU A 4 -5.095 -4.747 4.396 1.00 0.00 C ATOM 56 OE1 GLU A 4 -4.140 -4.679 3.590 1.00 0.00 O ATOM 57 OE2 GLU A 4 -5.597 -5.826 4.775 1.00 0.00 O ATOM 0 H GLU A 4 -8.672 -2.250 4.919 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.150 -0.706 4.905 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.018 -3.140 3.294 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.478 -2.320 3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.905 -2.904 5.467 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.459 -3.691 5.662 1.00 0.00 H new ATOM 64 N HIS A 5 -6.524 0.420 2.669 1.00 0.00 N ATOM 65 CA HIS A 5 -6.879 1.283 1.548 1.00 0.00 C ATOM 66 C HIS A 5 -5.797 1.275 0.468 1.00 0.00 C ATOM 67 O HIS A 5 -4.598 1.266 0.769 1.00 0.00 O ATOM 68 CB HIS A 5 -7.122 2.714 2.042 1.00 0.00 C ATOM 69 CG HIS A 5 -8.225 2.819 3.048 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.520 2.433 2.785 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.219 3.261 4.327 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.265 2.633 3.856 1.00 0.00 C ATOM 73 NE2 HIS A 5 -9.499 3.135 4.808 1.00 0.00 N ATOM 0 H HIS A 5 -5.569 0.537 3.008 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.795 0.894 1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.202 3.099 2.482 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.358 3.349 1.188 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.366 3.642 4.869 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.321 2.422 3.940 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.808 3.388 5.747 1.00 0.00 H new ATOM 82 N LEU A 6 -6.236 1.287 -0.789 1.00 0.00 N ATOM 83 CA LEU A 6 -5.330 1.301 -1.934 1.00 0.00 C ATOM 84 C LEU A 6 -5.035 2.746 -2.352 1.00 0.00 C ATOM 85 O LEU A 6 -5.951 3.537 -2.581 1.00 0.00 O ATOM 86 CB LEU A 6 -5.939 0.482 -3.084 1.00 0.00 C ATOM 87 CG LEU A 6 -5.135 0.410 -4.383 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.782 -0.582 -5.333 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.049 1.770 -5.050 1.00 0.00 C ATOM 0 H LEU A 6 -7.224 1.287 -1.041 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.381 0.840 -1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.100 -0.535 -2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.920 0.898 -3.315 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.124 0.082 -4.139 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.206 -0.630 -6.257 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.806 -1.568 -4.869 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.800 -0.261 -5.556 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.472 1.688 -5.971 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.053 2.126 -5.282 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.560 2.475 -4.377 1.00 0.00 H new ATOM 101 N ALA A 7 -3.752 3.087 -2.427 1.00 0.00 N ATOM 102 CA ALA A 7 -3.331 4.441 -2.793 1.00 0.00 C ATOM 103 C ALA A 7 -3.354 4.665 -4.306 1.00 0.00 C ATOM 104 O ALA A 7 -2.782 3.887 -5.073 1.00 0.00 O ATOM 105 CB ALA A 7 -1.945 4.731 -2.230 1.00 0.00 C ATOM 0 H ALA A 7 -2.982 2.445 -2.239 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.048 5.136 -2.356 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.643 5.741 -2.509 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.969 4.646 -1.144 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.231 4.014 -2.634 1.00 0.00 H new ATOM 111 N ASP A 8 -4.016 5.742 -4.719 1.00 0.00 N ATOM 112 CA ASP A 8 -4.128 6.095 -6.134 1.00 0.00 C ATOM 113 C ASP A 8 -2.838 6.713 -6.691 1.00 0.00 C ATOM 114 O ASP A 8 -2.701 6.878 -7.904 1.00 0.00 O ATOM 115 CB ASP A 8 -5.291 7.064 -6.330 1.00 0.00 C ATOM 116 CG ASP A 8 -6.617 6.462 -5.919 1.00 0.00 C ATOM 117 OD1 ASP A 8 -7.013 5.438 -6.514 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.254 7.009 -4.997 1.00 0.00 O ATOM 0 H ASP A 8 -4.487 6.391 -4.089 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.308 5.172 -6.686 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.109 7.968 -5.749 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.339 7.363 -7.377 1.00 0.00 H new ATOM 123 N THR A 9 -1.892 7.049 -5.813 1.00 0.00 N ATOM 124 CA THR A 9 -0.628 7.645 -6.248 1.00 0.00 C ATOM 125 C THR A 9 0.509 6.632 -6.111 1.00 0.00 C ATOM 126 O THR A 9 1.457 6.831 -5.346 1.00 0.00 O ATOM 127 CB THR A 9 -0.320 8.912 -5.438 1.00 0.00 C ATOM 128 OG1 THR A 9 -1.384 9.842 -5.524 1.00 0.00 O ATOM 129 CG2 THR A 9 0.923 9.634 -5.901 1.00 0.00 C ATOM 0 H THR A 9 -1.975 6.920 -4.805 1.00 0.00 H new ATOM 0 HA THR A 9 -0.721 7.925 -7.297 1.00 0.00 H new ATOM 0 HB THR A 9 -0.173 8.559 -4.417 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.165 10.640 -4.998 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.080 10.519 -5.285 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.784 8.971 -5.811 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.803 9.933 -6.942 1.00 0.00 H new ATOM 137 N TYR A 10 0.399 5.547 -6.874 1.00 0.00 N ATOM 138 CA TYR A 10 1.393 4.476 -6.877 1.00 0.00 C ATOM 139 C TYR A 10 2.200 4.540 -8.196 1.00 0.00 C ATOM 140 O TYR A 10 2.110 5.531 -8.918 1.00 0.00 O ATOM 141 CB TYR A 10 0.656 3.129 -6.684 1.00 0.00 C ATOM 142 CG TYR A 10 1.538 1.902 -6.691 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.677 1.824 -5.896 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.249 0.834 -7.528 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.501 0.717 -5.943 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.062 -0.278 -7.570 1.00 0.00 C ATOM 147 CZ TYR A 10 3.185 -0.330 -6.780 1.00 0.00 C ATOM 148 OH TYR A 10 4.005 -1.424 -6.842 1.00 0.00 O ATOM 0 H TYR A 10 -0.383 5.385 -7.509 1.00 0.00 H new ATOM 0 HA TYR A 10 2.107 4.584 -6.061 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.116 3.162 -5.738 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.089 3.025 -7.473 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.920 2.641 -5.233 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.372 0.875 -8.157 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.387 0.673 -5.328 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.818 -1.105 -8.221 1.00 0.00 H new ATOM 0 HH TYR A 10 4.195 -1.743 -5.935 1.00 0.00 H new ATOM 158 N ARG A 11 3.008 3.523 -8.504 1.00 0.00 N ATOM 159 CA ARG A 11 3.824 3.535 -9.712 1.00 0.00 C ATOM 160 C ARG A 11 3.277 2.571 -10.766 1.00 0.00 C ATOM 161 O ARG A 11 4.027 2.057 -11.600 1.00 0.00 O ATOM 162 CB ARG A 11 5.251 3.126 -9.361 1.00 0.00 C ATOM 163 CG ARG A 11 5.795 3.802 -8.120 1.00 0.00 C ATOM 164 CD ARG A 11 7.274 3.511 -7.960 1.00 0.00 C ATOM 165 NE ARG A 11 7.859 4.257 -6.853 1.00 0.00 N ATOM 166 CZ ARG A 11 9.135 4.172 -6.494 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.961 3.390 -7.167 1.00 0.00 N ATOM 168 NH2 ARG A 11 9.584 4.871 -5.471 1.00 0.00 N ATOM 0 H ARG A 11 3.112 2.684 -7.933 1.00 0.00 H new ATOM 0 HA ARG A 11 3.804 4.544 -10.123 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.284 2.046 -9.219 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.902 3.357 -10.204 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.635 4.878 -8.186 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.253 3.453 -7.241 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.418 2.443 -7.794 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.795 3.763 -8.883 1.00 0.00 H new ATOM 0 HE ARG A 11 7.252 4.882 -6.322 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.619 2.851 -7.963 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.941 3.325 -6.891 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.951 5.480 -4.952 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.564 4.803 -5.198 1.00 0.00 H new ATOM 182 N GLY A 12 1.971 2.329 -10.723 1.00 0.00 N ATOM 183 CA GLY A 12 1.345 1.425 -11.674 1.00 0.00 C ATOM 184 C GLY A 12 1.541 -0.038 -11.311 1.00 0.00 C ATOM 185 O GLY A 12 0.697 -0.632 -10.643 1.00 0.00 O ATOM 0 H GLY A 12 1.332 2.744 -10.045 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.278 1.642 -11.727 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.757 1.607 -12.667 1.00 0.00 H new ATOM 189 N VAL A 13 2.648 -0.621 -11.765 1.00 0.00 N ATOM 190 CA VAL A 13 2.949 -2.032 -11.498 1.00 0.00 C ATOM 191 C VAL A 13 3.806 -2.228 -10.232 1.00 0.00 C ATOM 192 O VAL A 13 4.479 -1.305 -9.763 1.00 0.00 O ATOM 193 CB VAL A 13 3.662 -2.679 -12.710 1.00 0.00 C ATOM 194 CG1 VAL A 13 3.924 -4.158 -12.471 1.00 0.00 C ATOM 195 CG2 VAL A 13 2.845 -2.489 -13.980 1.00 0.00 C ATOM 0 H VAL A 13 3.355 -0.140 -12.321 1.00 0.00 H new ATOM 0 HA VAL A 13 1.991 -2.524 -11.328 1.00 0.00 H new ATOM 0 HB VAL A 13 4.623 -2.179 -12.833 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.426 -4.584 -13.340 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.557 -4.278 -11.592 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.977 -4.674 -12.310 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.364 -2.951 -14.819 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.867 -2.955 -13.857 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.717 -1.424 -14.174 1.00 0.00 H new ATOM 205 N CYS A 14 3.788 -3.454 -9.698 1.00 0.00 N ATOM 206 CA CYS A 14 4.571 -3.811 -8.509 1.00 0.00 C ATOM 207 C CYS A 14 5.584 -4.913 -8.825 1.00 0.00 C ATOM 208 O CYS A 14 5.303 -5.820 -9.608 1.00 0.00 O ATOM 209 CB CYS A 14 3.658 -4.266 -7.363 1.00 0.00 C ATOM 210 SG CYS A 14 4.559 -4.991 -5.949 1.00 0.00 S ATOM 0 H CYS A 14 3.234 -4.223 -10.075 1.00 0.00 H new ATOM 0 HA CYS A 14 5.110 -2.917 -8.197 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.077 -3.413 -7.013 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.949 -5.000 -7.745 1.00 0.00 H new ATOM 215 N PHE A 15 6.762 -4.824 -8.203 1.00 0.00 N ATOM 216 CA PHE A 15 7.824 -5.812 -8.408 1.00 0.00 C ATOM 217 C PHE A 15 8.182 -6.532 -7.101 1.00 0.00 C ATOM 218 O PHE A 15 8.316 -7.756 -7.078 1.00 0.00 O ATOM 219 CB PHE A 15 9.079 -5.154 -8.999 1.00 0.00 C ATOM 220 CG PHE A 15 8.873 -4.509 -10.347 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.936 -3.502 -10.522 1.00 0.00 C ATOM 222 CD2 PHE A 15 9.621 -4.917 -11.440 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.750 -2.915 -11.758 1.00 0.00 C ATOM 224 CE2 PHE A 15 9.439 -4.333 -12.679 1.00 0.00 C ATOM 225 CZ PHE A 15 8.503 -3.331 -12.839 1.00 0.00 C ATOM 0 H PHE A 15 7.005 -4.077 -7.552 1.00 0.00 H new ATOM 0 HA PHE A 15 7.445 -6.550 -9.115 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.441 -4.399 -8.301 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.861 -5.908 -9.087 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.344 -3.173 -9.681 1.00 0.00 H new ATOM 0 HD2 PHE A 15 10.355 -5.701 -11.322 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.017 -2.132 -11.879 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.029 -4.660 -13.522 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.360 -2.873 -13.807 1.00 0.00 H new ATOM 235 N THR A 16 8.345 -5.768 -6.016 1.00 0.00 N ATOM 236 CA THR A 16 8.691 -6.344 -4.711 1.00 0.00 C ATOM 237 C THR A 16 7.858 -5.714 -3.590 1.00 0.00 C ATOM 238 O THR A 16 7.443 -4.555 -3.687 1.00 0.00 O ATOM 239 CB THR A 16 10.187 -6.161 -4.416 1.00 0.00 C ATOM 240 OG1 THR A 16 10.519 -4.788 -4.320 1.00 0.00 O ATOM 241 CG2 THR A 16 11.090 -6.777 -5.465 1.00 0.00 C ATOM 0 H THR A 16 8.244 -4.753 -6.014 1.00 0.00 H new ATOM 0 HA THR A 16 8.466 -7.410 -4.751 1.00 0.00 H new ATOM 0 HB THR A 16 10.353 -6.676 -3.470 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.476 -4.695 -4.130 1.00 0.00 H new ATOM 0 HG21 THR A 16 12.132 -6.610 -5.192 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.899 -7.848 -5.526 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.890 -6.317 -6.433 1.00 0.00 H new ATOM 249 N ASN A 17 7.619 -6.488 -2.526 1.00 0.00 N ATOM 250 CA ASN A 17 6.832 -6.029 -1.375 1.00 0.00 C ATOM 251 C ASN A 17 7.296 -4.658 -0.847 1.00 0.00 C ATOM 252 O ASN A 17 6.509 -3.922 -0.247 1.00 0.00 O ATOM 253 CB ASN A 17 6.900 -7.070 -0.249 1.00 0.00 C ATOM 254 CG ASN A 17 6.365 -8.425 -0.670 1.00 0.00 C ATOM 255 OD1 ASN A 17 5.226 -8.543 -1.110 1.00 0.00 O ATOM 256 ND2 ASN A 17 7.181 -9.459 -0.526 1.00 0.00 N ATOM 0 H ASN A 17 7.963 -7.444 -2.438 1.00 0.00 H new ATOM 0 HA ASN A 17 5.803 -5.911 -1.716 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.934 -7.178 0.078 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.331 -6.710 0.608 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.869 -10.395 -0.785 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.121 -9.319 -0.156 1.00 0.00 H new ATOM 263 N ALA A 18 8.569 -4.323 -1.065 1.00 0.00 N ATOM 264 CA ALA A 18 9.123 -3.049 -0.602 1.00 0.00 C ATOM 265 C ALA A 18 8.534 -1.844 -1.349 1.00 0.00 C ATOM 266 O ALA A 18 8.509 -0.736 -0.810 1.00 0.00 O ATOM 267 CB ALA A 18 10.641 -3.060 -0.737 1.00 0.00 C ATOM 0 H ALA A 18 9.236 -4.916 -1.559 1.00 0.00 H new ATOM 0 HA ALA A 18 8.848 -2.940 0.447 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.044 -2.108 -0.390 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.054 -3.870 -0.135 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.912 -3.210 -1.782 1.00 0.00 H new ATOM 273 N SER A 19 8.079 -2.052 -2.589 1.00 0.00 N ATOM 274 CA SER A 19 7.516 -0.959 -3.391 1.00 0.00 C ATOM 275 C SER A 19 6.310 -0.311 -2.697 1.00 0.00 C ATOM 276 O SER A 19 6.207 0.914 -2.649 1.00 0.00 O ATOM 277 CB SER A 19 7.124 -1.455 -4.789 1.00 0.00 C ATOM 278 OG SER A 19 6.783 -0.368 -5.638 1.00 0.00 O ATOM 0 H SER A 19 8.089 -2.958 -3.057 1.00 0.00 H new ATOM 0 HA SER A 19 8.290 -0.199 -3.494 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.951 -2.016 -5.225 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.280 -2.140 -4.712 1.00 0.00 H new ATOM 0 HG SER A 19 5.940 -0.564 -6.098 1.00 0.00 H new ATOM 284 N CYS A 20 5.405 -1.132 -2.148 1.00 0.00 N ATOM 285 CA CYS A 20 4.222 -0.617 -1.449 1.00 0.00 C ATOM 286 C CYS A 20 4.583 -0.052 -0.076 1.00 0.00 C ATOM 287 O CYS A 20 4.080 1.002 0.314 1.00 0.00 O ATOM 288 CB CYS A 20 3.168 -1.711 -1.279 1.00 0.00 C ATOM 289 SG CYS A 20 2.414 -2.304 -2.831 1.00 0.00 S ATOM 0 H CYS A 20 5.469 -2.150 -2.174 1.00 0.00 H new ATOM 0 HA CYS A 20 3.815 0.186 -2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.625 -2.558 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.378 -1.335 -0.629 1.00 0.00 H new ATOM 294 N ASP A 21 5.447 -0.763 0.651 1.00 0.00 N ATOM 295 CA ASP A 21 5.878 -0.337 1.987 1.00 0.00 C ATOM 296 C ASP A 21 6.378 1.117 1.954 1.00 0.00 C ATOM 297 O ASP A 21 5.766 2.010 2.553 1.00 0.00 O ATOM 298 CB ASP A 21 6.977 -1.277 2.499 1.00 0.00 C ATOM 299 CG ASP A 21 7.376 -0.992 3.929 1.00 0.00 C ATOM 300 OD1 ASP A 21 6.511 -1.112 4.820 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.555 -0.640 4.163 1.00 0.00 O ATOM 0 H ASP A 21 5.864 -1.639 0.337 1.00 0.00 H new ATOM 0 HA ASP A 21 5.028 -0.385 2.667 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.631 -2.308 2.422 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.854 -1.186 1.858 1.00 0.00 H new ATOM 306 N ASP A 22 7.472 1.345 1.216 1.00 0.00 N ATOM 307 CA ASP A 22 8.044 2.689 1.055 1.00 0.00 C ATOM 308 C ASP A 22 6.945 3.653 0.616 1.00 0.00 C ATOM 309 O ASP A 22 6.684 4.680 1.251 1.00 0.00 O ATOM 310 CB ASP A 22 9.156 2.647 -0.003 1.00 0.00 C ATOM 311 CG ASP A 22 9.838 3.983 -0.197 1.00 0.00 C ATOM 312 OD1 ASP A 22 10.497 4.455 0.752 1.00 0.00 O ATOM 313 OD2 ASP A 22 9.698 4.567 -1.294 1.00 0.00 O ATOM 0 H ASP A 22 7.981 0.614 0.719 1.00 0.00 H new ATOM 0 HA ASP A 22 8.464 3.028 2.002 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.899 1.905 0.288 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.734 2.319 -0.953 1.00 0.00 H new ATOM 318 N HIS A 23 6.288 3.264 -0.466 1.00 0.00 N ATOM 319 CA HIS A 23 5.171 4.003 -1.045 1.00 0.00 C ATOM 320 C HIS A 23 4.164 4.396 0.030 1.00 0.00 C ATOM 321 O HIS A 23 3.938 5.583 0.265 1.00 0.00 O ATOM 322 CB HIS A 23 4.552 3.116 -2.133 1.00 0.00 C ATOM 323 CG HIS A 23 3.220 3.538 -2.663 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.154 2.792 -3.017 1.00 0.00 N flip ATOM 325 CD2 HIS A 23 2.870 4.837 -2.912 1.00 0.00 C flip ATOM 326 CE1 HIS A 23 1.178 3.642 -3.454 1.00 0.00 C flip ATOM 327 NE2 HIS A 23 1.633 4.872 -3.381 1.00 0.00 N flip ATOM 0 H HIS A 23 6.518 2.412 -0.977 1.00 0.00 H new ATOM 0 HA HIS A 23 5.509 4.939 -1.490 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.250 3.064 -2.968 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.456 2.106 -1.735 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.503 5.697 -2.751 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.197 3.352 -3.801 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.119 5.713 -3.642 1.00 0.00 H new ATOM 336 N CYS A 24 3.587 3.406 0.698 1.00 0.00 N ATOM 337 CA CYS A 24 2.632 3.672 1.775 1.00 0.00 C ATOM 338 C CYS A 24 3.216 4.634 2.809 1.00 0.00 C ATOM 339 O CYS A 24 2.660 5.703 3.044 1.00 0.00 O ATOM 340 CB CYS A 24 2.207 2.378 2.469 1.00 0.00 C ATOM 341 SG CYS A 24 0.944 1.420 1.572 1.00 0.00 S ATOM 0 H CYS A 24 3.759 2.417 0.518 1.00 0.00 H new ATOM 0 HA CYS A 24 1.757 4.133 1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.087 1.751 2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.825 2.621 3.460 1.00 0.00 H new ATOM 346 N LYS A 25 4.342 4.249 3.415 1.00 0.00 N ATOM 347 CA LYS A 25 5.011 5.080 4.428 1.00 0.00 C ATOM 348 C LYS A 25 5.184 6.529 3.959 1.00 0.00 C ATOM 349 O LYS A 25 4.944 7.468 4.721 1.00 0.00 O ATOM 350 CB LYS A 25 6.376 4.477 4.787 1.00 0.00 C ATOM 351 CG LYS A 25 6.287 3.157 5.539 1.00 0.00 C ATOM 352 CD LYS A 25 7.648 2.483 5.655 1.00 0.00 C ATOM 353 CE LYS A 25 7.569 1.213 6.486 1.00 0.00 C ATOM 354 NZ LYS A 25 8.821 0.411 6.385 1.00 0.00 N ATOM 0 H LYS A 25 4.813 3.365 3.223 1.00 0.00 H new ATOM 0 HA LYS A 25 4.374 5.094 5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.947 4.325 3.871 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.931 5.193 5.393 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.881 3.332 6.535 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.594 2.491 5.025 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.024 2.246 4.660 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.360 3.173 6.109 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.385 1.471 7.529 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.723 0.612 6.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.758 -0.413 7.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.947 0.087 5.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.633 0.999 6.663 1.00 0.00 H new ATOM 368 N ASN A 26 5.611 6.697 2.710 1.00 0.00 N ATOM 369 CA ASN A 26 5.833 8.026 2.136 1.00 0.00 C ATOM 370 C ASN A 26 4.532 8.701 1.680 1.00 0.00 C ATOM 371 O ASN A 26 4.364 9.906 1.862 1.00 0.00 O ATOM 372 CB ASN A 26 6.821 7.923 0.974 1.00 0.00 C ATOM 373 CG ASN A 26 8.217 7.627 1.429 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.788 8.340 2.251 1.00 0.00 O ATOM 375 ND2 ASN A 26 8.782 6.596 0.870 1.00 0.00 N ATOM 0 H ASN A 26 5.812 5.927 2.072 1.00 0.00 H new ATOM 0 HA ASN A 26 6.249 8.657 2.921 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.492 7.140 0.291 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.816 8.858 0.414 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.742 6.349 1.109 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.264 6.036 0.193 1.00 0.00 H new ATOM 382 N LYS A 27 3.619 7.934 1.086 1.00 0.00 N ATOM 383 CA LYS A 27 2.344 8.487 0.610 1.00 0.00 C ATOM 384 C LYS A 27 1.348 8.682 1.751 1.00 0.00 C ATOM 385 O LYS A 27 0.837 9.782 1.957 1.00 0.00 O ATOM 386 CB LYS A 27 1.732 7.584 -0.465 1.00 0.00 C ATOM 387 CG LYS A 27 2.546 7.532 -1.742 1.00 0.00 C ATOM 388 CD LYS A 27 2.689 8.913 -2.366 1.00 0.00 C ATOM 389 CE LYS A 27 3.475 8.869 -3.665 1.00 0.00 C ATOM 390 NZ LYS A 27 3.710 10.239 -4.210 1.00 0.00 N ATOM 0 H LYS A 27 3.733 6.934 0.922 1.00 0.00 H new ATOM 0 HA LYS A 27 2.559 9.465 0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.630 6.575 -0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.727 7.938 -0.697 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.534 7.123 -1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.068 6.858 -2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.700 9.331 -2.554 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.188 9.579 -1.662 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.432 8.375 -3.496 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.933 8.272 -4.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.916 10.177 -5.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.861 10.821 -4.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.517 10.674 -3.719 1.00 0.00 H new ATOM 404 N ALA A 28 1.084 7.614 2.493 1.00 0.00 N ATOM 405 CA ALA A 28 0.164 7.660 3.616 1.00 0.00 C ATOM 406 C ALA A 28 0.842 7.090 4.856 1.00 0.00 C ATOM 407 O ALA A 28 0.731 5.902 5.139 1.00 0.00 O ATOM 408 CB ALA A 28 -1.123 6.911 3.287 1.00 0.00 C ATOM 0 H ALA A 28 1.501 6.697 2.332 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.107 8.696 3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.799 6.957 4.141 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.600 7.370 2.421 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.891 5.870 3.064 1.00 0.00 H new ATOM 414 N HIS A 29 1.577 7.969 5.539 1.00 0.00 N ATOM 415 CA HIS A 29 2.357 7.670 6.751 1.00 0.00 C ATOM 416 C HIS A 29 1.659 6.695 7.708 1.00 0.00 C ATOM 417 O HIS A 29 1.199 7.066 8.791 1.00 0.00 O ATOM 418 CB HIS A 29 2.685 8.985 7.473 1.00 0.00 C ATOM 419 CG HIS A 29 3.558 8.828 8.681 1.00 0.00 C ATOM 420 ND1 HIS A 29 4.828 8.298 8.627 1.00 0.00 N ATOM 421 CD2 HIS A 29 3.341 9.149 9.978 1.00 0.00 C ATOM 422 CE1 HIS A 29 5.357 8.299 9.840 1.00 0.00 C ATOM 423 NE2 HIS A 29 4.473 8.812 10.678 1.00 0.00 N ATOM 0 H HIS A 29 1.651 8.946 5.256 1.00 0.00 H new ATOM 0 HA HIS A 29 3.270 7.168 6.431 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.176 9.658 6.770 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.752 9.463 7.774 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.443 9.589 10.387 1.00 0.00 H new ATOM 0 HE1 HIS A 29 6.342 7.942 10.101 1.00 0.00 H new ATOM 0 HE2 HIS A 29 4.609 8.937 11.681 1.00 0.00 H new ATOM 432 N LEU A 30 1.612 5.445 7.290 1.00 0.00 N ATOM 433 CA LEU A 30 1.011 4.365 8.075 1.00 0.00 C ATOM 434 C LEU A 30 2.068 3.327 8.472 1.00 0.00 C ATOM 435 O LEU A 30 3.263 3.540 8.262 1.00 0.00 O ATOM 436 CB LEU A 30 -0.146 3.704 7.309 1.00 0.00 C ATOM 437 CG LEU A 30 -1.516 4.379 7.460 1.00 0.00 C ATOM 438 CD1 LEU A 30 -1.964 4.354 8.914 1.00 0.00 C ATOM 439 CD2 LEU A 30 -1.489 5.807 6.941 1.00 0.00 C ATOM 0 H LEU A 30 1.989 5.140 6.393 1.00 0.00 H new ATOM 0 HA LEU A 30 0.603 4.799 8.988 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.111 3.679 6.250 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.233 2.669 7.641 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.232 3.817 6.861 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.937 4.837 9.003 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.039 3.321 9.254 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.237 4.886 9.528 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.474 6.257 7.062 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.755 6.384 7.503 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.218 5.805 5.885 1.00 0.00 H new ATOM 451 N ILE A 31 1.631 2.219 9.074 1.00 0.00 N ATOM 452 CA ILE A 31 2.552 1.179 9.529 1.00 0.00 C ATOM 453 C ILE A 31 3.163 0.346 8.396 1.00 0.00 C ATOM 454 O ILE A 31 4.381 0.179 8.354 1.00 0.00 O ATOM 455 CB ILE A 31 1.895 0.247 10.568 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.631 -0.403 10.010 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.587 1.013 11.843 1.00 0.00 C ATOM 458 CD1 ILE A 31 0.006 -1.415 10.945 1.00 0.00 C ATOM 0 H ILE A 31 0.647 2.020 9.257 1.00 0.00 H new ATOM 0 HA ILE A 31 3.372 1.723 9.999 1.00 0.00 H new ATOM 0 HB ILE A 31 2.601 -0.550 10.801 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.100 0.375 9.789 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.871 -0.893 9.066 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.124 0.343 12.567 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.511 1.414 12.259 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.905 1.833 11.619 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.887 -1.835 10.482 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.720 -2.214 11.147 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.266 -0.927 11.881 1.00 0.00 H new ATOM 470 N SER A 32 2.338 -0.192 7.495 1.00 0.00 N ATOM 471 CA SER A 32 2.852 -1.023 6.393 1.00 0.00 C ATOM 472 C SER A 32 1.885 -1.092 5.205 1.00 0.00 C ATOM 473 O SER A 32 0.708 -0.732 5.317 1.00 0.00 O ATOM 474 CB SER A 32 3.139 -2.450 6.888 1.00 0.00 C ATOM 475 OG SER A 32 4.202 -2.477 7.828 1.00 0.00 O ATOM 0 H SER A 32 1.325 -0.073 7.501 1.00 0.00 H new ATOM 0 HA SER A 32 3.772 -0.549 6.050 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.240 -2.865 7.344 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.388 -3.086 6.039 1.00 0.00 H new ATOM 0 HG SER A 32 4.494 -1.561 8.018 1.00 0.00 H new ATOM 481 N GLY A 33 2.401 -1.580 4.070 1.00 0.00 N ATOM 482 CA GLY A 33 1.597 -1.725 2.859 1.00 0.00 C ATOM 483 C GLY A 33 2.174 -2.766 1.909 1.00 0.00 C ATOM 484 O GLY A 33 3.380 -2.775 1.656 1.00 0.00 O ATOM 0 H GLY A 33 3.371 -1.880 3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.580 -2.008 3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.535 -0.764 2.348 1.00 0.00 H new ATOM 488 N THR A 34 1.322 -3.647 1.382 1.00 0.00 N ATOM 489 CA THR A 34 1.778 -4.699 0.461 1.00 0.00 C ATOM 490 C THR A 34 1.115 -4.588 -0.917 1.00 0.00 C ATOM 491 O THR A 34 0.219 -3.763 -1.131 1.00 0.00 O ATOM 492 CB THR A 34 1.526 -6.091 1.057 1.00 0.00 C ATOM 493 OG1 THR A 34 1.966 -7.103 0.159 1.00 0.00 O ATOM 494 CG2 THR A 34 0.071 -6.358 1.394 1.00 0.00 C ATOM 0 H THR A 34 0.320 -3.657 1.573 1.00 0.00 H new ATOM 0 HA THR A 34 2.850 -4.558 0.324 1.00 0.00 H new ATOM 0 HB THR A 34 2.093 -6.114 1.988 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.800 -7.985 0.553 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.028 -7.361 1.810 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.273 -5.626 2.125 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.532 -6.279 0.490 1.00 0.00 H new ATOM 502 N CYS A 35 1.574 -5.427 -1.849 1.00 0.00 N ATOM 503 CA CYS A 35 1.047 -5.439 -3.217 1.00 0.00 C ATOM 504 C CYS A 35 -0.097 -6.443 -3.390 1.00 0.00 C ATOM 505 O CYS A 35 0.039 -7.623 -3.063 1.00 0.00 O ATOM 506 CB CYS A 35 2.164 -5.753 -4.223 1.00 0.00 C ATOM 507 SG CYS A 35 3.467 -4.480 -4.315 1.00 0.00 S ATOM 0 H CYS A 35 2.313 -6.110 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 35 0.649 -4.443 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.621 -6.706 -3.956 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.723 -5.877 -5.212 1.00 0.00 H new ATOM 512 N HIS A 36 -1.213 -5.958 -3.933 1.00 0.00 N ATOM 513 CA HIS A 36 -2.395 -6.784 -4.194 1.00 0.00 C ATOM 514 C HIS A 36 -2.843 -6.604 -5.643 1.00 0.00 C ATOM 515 O HIS A 36 -3.139 -5.484 -6.062 1.00 0.00 O ATOM 516 CB HIS A 36 -3.546 -6.384 -3.270 1.00 0.00 C ATOM 517 CG HIS A 36 -3.287 -6.607 -1.817 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.169 -5.726 -0.804 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.151 -7.853 -1.255 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -2.975 -6.441 0.351 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -2.968 -7.726 0.047 1.00 0.00 N flip ATOM 0 H HIS A 36 -1.325 -4.981 -4.205 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.131 -7.825 -4.010 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.770 -5.329 -3.427 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.436 -6.945 -3.557 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.188 -8.789 -1.793 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.850 -6.024 1.339 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -2.842 -8.493 0.708 1.00 0.00 H new ATOM 530 N ASN A 37 -2.885 -7.691 -6.413 1.00 0.00 N ATOM 531 CA ASN A 37 -3.296 -7.611 -7.823 1.00 0.00 C ATOM 532 C ASN A 37 -2.482 -6.537 -8.567 1.00 0.00 C ATOM 533 O ASN A 37 -3.017 -5.809 -9.406 1.00 0.00 O ATOM 534 CB ASN A 37 -4.796 -7.279 -7.919 1.00 0.00 C ATOM 535 CG ASN A 37 -5.719 -8.338 -7.328 1.00 0.00 C ATOM 536 OD1 ASN A 37 -5.182 -9.479 -6.911 1.00 0.00 O flip ATOM 537 ND2 ASN A 37 -6.926 -8.133 -7.264 1.00 0.00 N flip ATOM 0 H ASN A 37 -2.643 -8.629 -6.093 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.109 -8.579 -8.288 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.978 -6.332 -7.411 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.056 -7.133 -8.967 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.311 -7.247 -7.592 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.545 -8.848 -6.883 1.00 0.00 H new ATOM 544 N TRP A 38 -1.189 -6.439 -8.229 1.00 0.00 N ATOM 545 CA TRP A 38 -0.279 -5.451 -8.827 1.00 0.00 C ATOM 546 C TRP A 38 -0.541 -4.031 -8.285 1.00 0.00 C ATOM 547 O TRP A 38 0.061 -3.063 -8.750 1.00 0.00 O ATOM 548 CB TRP A 38 -0.383 -5.460 -10.359 1.00 0.00 C ATOM 549 CG TRP A 38 -0.161 -6.805 -10.968 1.00 0.00 C ATOM 550 CD1 TRP A 38 -1.116 -7.725 -11.233 1.00 0.00 C ATOM 551 CD2 TRP A 38 1.087 -7.392 -11.354 1.00 0.00 C ATOM 552 NE1 TRP A 38 -0.555 -8.850 -11.788 1.00 0.00 N ATOM 553 CE2 TRP A 38 0.801 -8.670 -11.867 1.00 0.00 C ATOM 554 CE3 TRP A 38 2.417 -6.960 -11.322 1.00 0.00 C ATOM 555 CZ2 TRP A 38 1.794 -9.520 -12.346 1.00 0.00 C ATOM 556 CZ3 TRP A 38 3.402 -7.805 -11.796 1.00 0.00 C ATOM 557 CH2 TRP A 38 3.086 -9.072 -12.302 1.00 0.00 C ATOM 0 H TRP A 38 -0.745 -7.040 -7.535 1.00 0.00 H new ATOM 0 HA TRP A 38 0.734 -5.738 -8.544 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.369 -5.098 -10.649 1.00 0.00 H new ATOM 0 HB3 TRP A 38 0.347 -4.761 -10.768 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.170 -7.594 -11.036 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.063 -9.681 -12.091 1.00 0.00 H new ATOM 0 HE3 TRP A 38 2.669 -5.984 -10.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.553 -10.497 -12.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.433 -7.483 -11.776 1.00 0.00 H new ATOM 0 HH2 TRP A 38 3.879 -9.709 -12.665 1.00 0.00 H new ATOM 568 N LYS A 39 -1.435 -3.915 -7.296 1.00 0.00 N ATOM 569 CA LYS A 39 -1.771 -2.625 -6.690 1.00 0.00 C ATOM 570 C LYS A 39 -1.222 -2.541 -5.256 1.00 0.00 C ATOM 571 O LYS A 39 -0.811 -3.555 -4.685 1.00 0.00 O ATOM 572 CB LYS A 39 -3.295 -2.441 -6.695 1.00 0.00 C ATOM 573 CG LYS A 39 -3.913 -2.535 -8.084 1.00 0.00 C ATOM 574 CD LYS A 39 -5.433 -2.490 -8.030 1.00 0.00 C ATOM 575 CE LYS A 39 -6.043 -2.599 -9.420 1.00 0.00 C ATOM 576 NZ LYS A 39 -7.537 -2.566 -9.381 1.00 0.00 N ATOM 0 H LYS A 39 -1.941 -4.706 -6.897 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.312 -1.826 -7.273 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.747 -3.197 -6.053 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.537 -1.470 -6.263 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.547 -1.715 -8.701 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.593 -3.461 -8.562 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.800 -3.304 -7.405 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.754 -1.559 -7.562 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.679 -1.781 -10.041 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.713 -3.526 -9.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.911 -2.643 -10.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.887 -3.362 -8.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.854 -1.670 -8.957 1.00 0.00 H new ATOM 590 N CYS A 40 -1.211 -1.340 -4.672 1.00 0.00 N ATOM 591 CA CYS A 40 -0.705 -1.160 -3.313 1.00 0.00 C ATOM 592 C CYS A 40 -1.800 -0.797 -2.325 1.00 0.00 C ATOM 593 O CYS A 40 -2.561 0.148 -2.534 1.00 0.00 O ATOM 594 CB CYS A 40 0.383 -0.088 -3.263 1.00 0.00 C ATOM 595 SG CYS A 40 2.000 -0.628 -3.898 1.00 0.00 S ATOM 0 H CYS A 40 -1.545 -0.485 -5.117 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.286 -2.123 -3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.051 0.777 -3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.503 0.242 -2.231 1.00 0.00 H new ATOM 600 N PHE A 41 -1.834 -1.541 -1.226 1.00 0.00 N ATOM 601 CA PHE A 41 -2.787 -1.304 -0.154 1.00 0.00 C ATOM 602 C PHE A 41 -2.018 -1.013 1.125 1.00 0.00 C ATOM 603 O PHE A 41 -1.005 -1.658 1.406 1.00 0.00 O ATOM 604 CB PHE A 41 -3.704 -2.511 0.069 1.00 0.00 C ATOM 605 CG PHE A 41 -4.578 -2.869 -1.104 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.055 -2.989 -2.384 1.00 0.00 C ATOM 607 CD2 PHE A 41 -5.930 -3.102 -0.917 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.864 -3.329 -3.450 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.744 -3.442 -1.979 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.211 -3.555 -3.249 1.00 0.00 C ATOM 0 H PHE A 41 -1.202 -2.323 -1.055 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.415 -0.457 -0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.089 -3.374 0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.341 -2.310 0.930 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.002 -2.814 -2.548 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.353 -3.017 0.073 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.443 -3.418 -4.441 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.797 -3.620 -1.817 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.846 -3.819 -4.082 1.00 0.00 H new ATOM 620 N CYS A 42 -2.484 -0.047 1.894 1.00 0.00 N ATOM 621 CA CYS A 42 -1.814 0.310 3.127 1.00 0.00 C ATOM 622 C CYS A 42 -2.621 -0.196 4.323 1.00 0.00 C ATOM 623 O CYS A 42 -3.794 -0.551 4.182 1.00 0.00 O ATOM 624 CB CYS A 42 -1.640 1.826 3.191 1.00 0.00 C ATOM 625 SG CYS A 42 -0.739 2.548 1.770 1.00 0.00 S ATOM 0 H CYS A 42 -3.319 0.501 1.687 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.829 -0.156 3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.624 2.290 3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.109 2.080 4.108 1.00 0.00 H new ATOM 630 N THR A 43 -1.988 -0.248 5.490 1.00 0.00 N ATOM 631 CA THR A 43 -2.652 -0.747 6.694 1.00 0.00 C ATOM 632 C THR A 43 -2.989 0.395 7.643 1.00 0.00 C ATOM 633 O THR A 43 -2.100 1.115 8.101 1.00 0.00 O ATOM 634 CB THR A 43 -1.750 -1.756 7.411 1.00 0.00 C ATOM 635 OG1 THR A 43 -1.396 -2.819 6.548 1.00 0.00 O ATOM 636 CG2 THR A 43 -2.384 -2.369 8.638 1.00 0.00 C ATOM 0 H THR A 43 -1.022 0.047 5.630 1.00 0.00 H new ATOM 0 HA THR A 43 -3.579 -1.235 6.391 1.00 0.00 H new ATOM 0 HB THR A 43 -0.876 -1.181 7.718 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.675 -2.529 5.951 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.688 -3.073 9.094 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.626 -1.583 9.354 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.296 -2.893 8.353 1.00 0.00 H new ATOM 644 N GLN A 44 -4.281 0.560 7.930 1.00 0.00 N ATOM 645 CA GLN A 44 -4.734 1.623 8.821 1.00 0.00 C ATOM 646 C GLN A 44 -5.748 1.103 9.845 1.00 0.00 C ATOM 647 O GLN A 44 -6.729 0.440 9.497 1.00 0.00 O ATOM 648 CB GLN A 44 -5.337 2.769 8.001 1.00 0.00 C ATOM 649 CG GLN A 44 -5.744 3.976 8.837 1.00 0.00 C ATOM 650 CD GLN A 44 -6.302 5.108 7.998 1.00 0.00 C ATOM 651 OE1 GLN A 44 -5.637 5.615 7.096 1.00 0.00 O ATOM 652 NE2 GLN A 44 -7.528 5.521 8.293 1.00 0.00 N ATOM 0 H GLN A 44 -5.028 -0.027 7.559 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.871 1.994 9.374 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.613 3.086 7.250 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.211 2.399 7.465 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.491 3.670 9.570 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.879 4.335 9.395 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.048 5.075 9.049 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.950 6.284 7.764 1.00 0.00 H new ATOM 661 N ASN A 45 -5.493 1.402 11.114 1.00 0.00 N ATOM 662 CA ASN A 45 -6.361 0.972 12.208 1.00 0.00 C ATOM 663 C ASN A 45 -7.641 1.819 12.262 1.00 0.00 C ATOM 664 O ASN A 45 -7.583 3.048 12.184 1.00 0.00 O ATOM 665 CB ASN A 45 -5.600 1.092 13.529 1.00 0.00 C ATOM 666 CG ASN A 45 -4.273 0.355 13.502 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.424 0.621 12.656 1.00 0.00 O ATOM 668 ND2 ASN A 45 -4.079 -0.567 14.431 1.00 0.00 N ATOM 0 H ASN A 45 -4.684 1.946 11.414 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.651 -0.065 12.039 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.423 2.145 13.749 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.216 0.697 14.337 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -3.200 -1.084 14.461 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -4.808 -0.760 15.118 1.00 0.00 H new ATOM 675 N CYS A 46 -8.793 1.158 12.398 1.00 0.00 N ATOM 676 CA CYS A 46 -10.082 1.857 12.464 1.00 0.00 C ATOM 677 C CYS A 46 -11.114 1.062 13.270 1.00 0.00 C ATOM 678 O CYS A 46 -11.016 -0.184 13.305 1.00 0.00 O ATOM 679 CB CYS A 46 -10.624 2.121 11.056 1.00 0.00 C ATOM 680 SG CYS A 46 -10.898 0.633 10.068 1.00 0.00 S ATOM 681 OXT CYS A 46 -12.020 1.695 13.850 1.00 0.00 O ATOM 0 H CYS A 46 -8.861 0.142 12.465 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.910 2.807 12.970 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.565 2.665 11.139 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.926 2.770 10.527 1.00 0.00 H new