USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 325 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 34 ASN :FLIP amide:sc= 0.378 F(o=-4.2,f=-0.37) USER MOD Set 1.2: A 37 GLN : amide:sc= -0.748 K(o=-0.37,f=-4.2!) USER MOD Set 2.1: A 21 THR OG1 : rot -23:sc= -0.0874 USER MOD Set 2.2: A 38 LYS NZ :NH3+ -147:sc= 0.931 (180deg=-0.482) USER MOD Single : A 1 PHE N :NH3+ -164:sc= 1.22 (180deg=0.9) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0346 X(o=-0.035,f=-0.0004) USER MOD Single : A 11 SER OG : rot 176:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -2.25! C(o=-3.3!,f=-2.2!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 127:sc= 0.144 USER MOD Single : A 42 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.246) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.137 21.201 5.054 1.00 0.00 N ATOM 2 CA PHE A 1 0.814 21.076 4.389 1.00 0.00 C ATOM 3 C PHE A 1 0.576 19.651 3.902 1.00 0.00 C ATOM 4 O PHE A 1 1.009 18.686 4.533 1.00 0.00 O ATOM 5 CB PHE A 1 0.766 22.052 3.213 1.00 0.00 C ATOM 6 CG PHE A 1 2.029 22.846 3.040 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.196 22.231 2.618 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.048 24.207 3.298 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.360 22.959 2.457 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.209 24.940 3.138 1.00 0.00 C ATOM 11 CZ PHE A 1 4.366 24.315 2.718 1.00 0.00 C ATOM 0 H1 PHE A 1 2.166 22.082 5.606 1.00 0.00 H new ATOM 0 H2 PHE A 1 2.285 20.390 5.688 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.887 21.219 4.334 1.00 0.00 H new ATOM 0 HA PHE A 1 0.028 21.313 5.106 1.00 0.00 H new ATOM 0 HB2 PHE A 1 0.568 21.495 2.297 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.069 22.739 3.355 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.197 21.171 2.412 1.00 0.00 H new ATOM 0 HD2 PHE A 1 1.146 24.701 3.628 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.264 22.468 2.127 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.211 26.001 3.341 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.274 24.886 2.594 1.00 0.00 H new ATOM 23 N VAL A 2 -0.116 19.524 2.774 1.00 0.00 N ATOM 24 CA VAL A 2 -0.411 18.217 2.201 1.00 0.00 C ATOM 25 C VAL A 2 0.353 18.001 0.900 1.00 0.00 C ATOM 26 O VAL A 2 1.287 18.741 0.587 1.00 0.00 O ATOM 27 CB VAL A 2 -1.917 18.047 1.933 1.00 0.00 C ATOM 28 CG1 VAL A 2 -2.490 16.926 2.788 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.654 19.353 2.187 1.00 0.00 C ATOM 0 H VAL A 2 -0.483 20.311 2.239 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.094 17.474 2.933 1.00 0.00 H new ATOM 0 HB VAL A 2 -2.053 17.777 0.886 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.556 16.821 2.584 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.982 15.991 2.551 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.344 17.161 3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.718 19.214 1.993 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.511 19.656 3.224 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.262 20.126 1.526 1.00 0.00 H new ATOM 39 N GLN A 3 -0.048 16.985 0.143 1.00 0.00 N ATOM 40 CA GLN A 3 0.601 16.672 -1.124 1.00 0.00 C ATOM 41 C GLN A 3 1.898 15.905 -0.891 1.00 0.00 C ATOM 42 O GLN A 3 2.896 16.128 -1.577 1.00 0.00 O ATOM 43 CB GLN A 3 0.888 17.957 -1.904 1.00 0.00 C ATOM 44 CG GLN A 3 0.442 17.902 -3.356 1.00 0.00 C ATOM 45 CD GLN A 3 1.403 18.614 -4.289 1.00 0.00 C ATOM 46 OE1 GLN A 3 2.027 17.992 -5.148 1.00 0.00 O ATOM 47 NE2 GLN A 3 1.526 19.926 -4.123 1.00 0.00 N ATOM 0 H GLN A 3 -0.820 16.364 0.386 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.073 16.045 -1.707 1.00 0.00 H new ATOM 0 HB2 GLN A 3 0.388 18.790 -1.411 1.00 0.00 H new ATOM 0 HB3 GLN A 3 1.958 18.162 -1.869 1.00 0.00 H new ATOM 0 HG2 GLN A 3 0.347 16.861 -3.664 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -0.547 18.352 -3.446 1.00 0.00 H new ATOM 0 HE21 GLN A 3 0.989 20.401 -3.398 1.00 0.00 H new ATOM 0 HE22 GLN A 3 2.158 20.459 -4.721 1.00 0.00 H new ATOM 56 N HIS A 4 1.879 15.002 0.084 1.00 0.00 N ATOM 57 CA HIS A 4 3.054 14.204 0.412 1.00 0.00 C ATOM 58 C HIS A 4 2.909 12.776 -0.102 1.00 0.00 C ATOM 59 O HIS A 4 3.831 12.227 -0.705 1.00 0.00 O ATOM 60 CB HIS A 4 3.281 14.194 1.924 1.00 0.00 C ATOM 61 CG HIS A 4 4.716 14.015 2.315 1.00 0.00 C ATOM 62 ND1 HIS A 4 5.175 14.204 3.602 1.00 0.00 N ATOM 63 CD2 HIS A 4 5.797 13.661 1.580 1.00 0.00 C ATOM 64 CE1 HIS A 4 6.476 13.975 3.642 1.00 0.00 C ATOM 65 NE2 HIS A 4 6.877 13.644 2.428 1.00 0.00 N ATOM 0 H HIS A 4 1.061 14.805 0.661 1.00 0.00 H new ATOM 0 HA HIS A 4 3.916 14.657 -0.077 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.913 15.130 2.344 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.690 13.392 2.366 1.00 0.00 H new ATOM 0 HD2 HIS A 4 5.808 13.434 0.524 1.00 0.00 H new ATOM 0 HE1 HIS A 4 7.104 14.046 4.518 1.00 0.00 H new ATOM 0 HE2 HIS A 4 7.834 13.413 2.163 1.00 0.00 H new ATOM 74 N ARG A 5 1.749 12.176 0.144 1.00 0.00 N ATOM 75 CA ARG A 5 1.490 10.809 -0.292 1.00 0.00 C ATOM 76 C ARG A 5 0.163 10.713 -1.039 1.00 0.00 C ATOM 77 O ARG A 5 -0.756 11.495 -0.798 1.00 0.00 O ATOM 78 CB ARG A 5 1.481 9.864 0.909 1.00 0.00 C ATOM 79 CG ARG A 5 2.849 9.292 1.244 1.00 0.00 C ATOM 80 CD ARG A 5 3.071 9.228 2.747 1.00 0.00 C ATOM 81 NE ARG A 5 4.338 8.584 3.085 1.00 0.00 N ATOM 82 CZ ARG A 5 4.446 7.302 3.415 1.00 0.00 C ATOM 83 NH1 ARG A 5 3.368 6.530 3.452 1.00 0.00 N ATOM 84 NH2 ARG A 5 5.633 6.789 3.709 1.00 0.00 N ATOM 0 H ARG A 5 0.974 12.614 0.642 1.00 0.00 H new ATOM 0 HA ARG A 5 2.289 10.516 -0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.097 10.398 1.778 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.792 9.043 0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.941 8.293 0.818 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.624 9.907 0.786 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.056 10.237 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.251 8.681 3.212 1.00 0.00 H new ATOM 0 HE ARG A 5 5.186 9.150 3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.453 6.921 3.227 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.454 5.546 3.706 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.465 7.379 3.682 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.714 5.804 3.962 1.00 0.00 H new ATOM 98 N PRO A 6 0.051 9.742 -1.957 1.00 0.00 N ATOM 99 CA PRO A 6 -1.168 9.532 -2.746 1.00 0.00 C ATOM 100 C PRO A 6 -2.356 9.139 -1.874 1.00 0.00 C ATOM 101 O PRO A 6 -3.260 9.943 -1.640 1.00 0.00 O ATOM 102 CB PRO A 6 -0.796 8.384 -3.691 1.00 0.00 C ATOM 103 CG PRO A 6 0.354 7.700 -3.033 1.00 0.00 C ATOM 104 CD PRO A 6 1.103 8.771 -2.294 1.00 0.00 C ATOM 0 HA PRO A 6 -1.478 10.440 -3.264 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.634 7.701 -3.831 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.521 8.758 -4.677 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.008 6.924 -2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.993 7.214 -3.770 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.591 8.379 -1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.881 9.218 -2.912 1.00 0.00 H new ATOM 112 N ARG A 7 -2.347 7.899 -1.393 1.00 0.00 N ATOM 113 CA ARG A 7 -3.423 7.400 -0.544 1.00 0.00 C ATOM 114 C ARG A 7 -2.926 6.277 0.359 1.00 0.00 C ATOM 115 O ARG A 7 -2.219 5.378 -0.088 1.00 0.00 O ATOM 116 CB ARG A 7 -4.592 6.905 -1.397 1.00 0.00 C ATOM 117 CG ARG A 7 -4.393 7.122 -2.888 1.00 0.00 C ATOM 118 CD ARG A 7 -5.343 6.262 -3.705 1.00 0.00 C ATOM 119 NE ARG A 7 -6.662 6.162 -3.089 1.00 0.00 N ATOM 120 CZ ARG A 7 -7.760 6.701 -3.610 1.00 0.00 C ATOM 121 NH1 ARG A 7 -7.694 7.368 -4.753 1.00 0.00 N ATOM 122 NH2 ARG A 7 -8.924 6.569 -2.989 1.00 0.00 N ATOM 0 H ARG A 7 -1.607 7.222 -1.577 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.766 8.223 0.083 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.742 5.842 -1.210 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.502 7.416 -1.082 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.553 8.173 -3.129 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.363 6.886 -3.157 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.442 6.683 -4.706 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.920 5.264 -3.819 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.746 5.651 -2.211 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.800 7.468 -5.234 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.537 7.781 -5.152 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.978 6.053 -2.111 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.766 6.983 -3.390 1.00 0.00 H new ATOM 136 N ASP A 8 -3.302 6.340 1.632 1.00 0.00 N ATOM 137 CA ASP A 8 -2.901 5.339 2.601 1.00 0.00 C ATOM 138 C ASP A 8 -3.608 4.013 2.344 1.00 0.00 C ATOM 139 O ASP A 8 -4.711 3.981 1.800 1.00 0.00 O ATOM 140 CB ASP A 8 -3.221 5.841 4.004 1.00 0.00 C ATOM 141 CG ASP A 8 -3.954 7.168 3.989 1.00 0.00 C ATOM 142 OD1 ASP A 8 -5.005 7.257 3.321 1.00 0.00 O ATOM 143 OD2 ASP A 8 -3.478 8.117 4.646 1.00 0.00 O ATOM 0 H ASP A 8 -3.889 7.082 2.014 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.828 5.170 2.507 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.828 5.099 4.523 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.295 5.947 4.569 1.00 0.00 H new ATOM 148 N CYS A 9 -2.965 2.921 2.742 1.00 0.00 N ATOM 149 CA CYS A 9 -3.533 1.591 2.557 1.00 0.00 C ATOM 150 C CYS A 9 -4.698 1.359 3.512 1.00 0.00 C ATOM 151 O CYS A 9 -5.768 0.916 3.103 1.00 0.00 O ATOM 152 CB CYS A 9 -2.461 0.521 2.775 1.00 0.00 C ATOM 153 SG CYS A 9 -3.070 -1.187 2.599 1.00 0.00 S ATOM 0 H CYS A 9 -2.051 2.931 3.194 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.905 1.522 1.535 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.652 0.682 2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.038 0.644 3.772 1.00 0.00 H new ATOM 158 N GLU A 10 -4.480 1.657 4.787 1.00 0.00 N ATOM 159 CA GLU A 10 -5.512 1.478 5.799 1.00 0.00 C ATOM 160 C GLU A 10 -6.737 2.338 5.499 1.00 0.00 C ATOM 161 O GLU A 10 -7.869 1.947 5.788 1.00 0.00 O ATOM 162 CB GLU A 10 -4.961 1.822 7.183 1.00 0.00 C ATOM 163 CG GLU A 10 -5.196 0.735 8.220 1.00 0.00 C ATOM 164 CD GLU A 10 -6.603 0.759 8.781 1.00 0.00 C ATOM 165 OE1 GLU A 10 -7.084 1.858 9.131 1.00 0.00 O ATOM 166 OE2 GLU A 10 -7.224 -0.321 8.871 1.00 0.00 O ATOM 0 H GLU A 10 -3.598 2.024 5.144 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.818 0.432 5.783 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.890 2.010 7.102 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.422 2.748 7.528 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.005 -0.239 7.770 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.482 0.855 9.035 1.00 0.00 H new ATOM 173 N SER A 11 -6.505 3.512 4.921 1.00 0.00 N ATOM 174 CA SER A 11 -7.592 4.428 4.587 1.00 0.00 C ATOM 175 C SER A 11 -8.502 3.836 3.516 1.00 0.00 C ATOM 176 O SER A 11 -9.663 4.227 3.389 1.00 0.00 O ATOM 177 CB SER A 11 -7.029 5.766 4.107 1.00 0.00 C ATOM 178 OG SER A 11 -8.010 6.787 4.174 1.00 0.00 O ATOM 0 H SER A 11 -5.576 3.852 4.674 1.00 0.00 H new ATOM 0 HA SER A 11 -8.183 4.589 5.489 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.170 6.043 4.718 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.672 5.667 3.082 1.00 0.00 H new ATOM 0 HG SER A 11 -7.608 7.644 3.919 1.00 0.00 H new ATOM 184 N ILE A 12 -7.971 2.894 2.745 1.00 0.00 N ATOM 185 CA ILE A 12 -8.733 2.255 1.683 1.00 0.00 C ATOM 186 C ILE A 12 -9.260 0.895 2.122 1.00 0.00 C ATOM 187 O ILE A 12 -9.891 0.179 1.346 1.00 0.00 O ATOM 188 CB ILE A 12 -7.871 2.062 0.432 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.536 1.415 0.799 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.652 3.390 -0.277 1.00 0.00 C ATOM 191 CD1 ILE A 12 -6.003 0.484 -0.268 1.00 0.00 C ATOM 0 H ILE A 12 -7.013 2.556 2.837 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.572 2.912 1.455 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.397 1.396 -0.252 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.801 2.198 0.987 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.654 0.859 1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.037 3.232 -1.163 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.614 3.808 -0.573 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.147 4.083 0.396 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -5.053 0.061 0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.719 -0.320 -0.440 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.852 1.040 -1.194 1.00 0.00 H new ATOM 203 N ASN A 13 -8.984 0.548 3.368 1.00 0.00 N ATOM 204 CA ASN A 13 -9.415 -0.729 3.927 1.00 0.00 C ATOM 205 C ASN A 13 -8.465 -1.847 3.513 1.00 0.00 C ATOM 206 O ASN A 13 -8.892 -2.951 3.181 1.00 0.00 O ATOM 207 CB ASN A 13 -10.836 -1.060 3.469 1.00 0.00 C ATOM 208 CG ASN A 13 -11.295 -2.421 3.954 1.00 0.00 C ATOM 209 OD1 ASN A 13 -11.150 -3.432 3.104 1.00 0.00 O flip ATOM 210 ND2 ASN A 13 -11.774 -2.565 5.079 1.00 0.00 N flip ATOM 0 H ASN A 13 -8.460 1.135 4.018 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.403 -0.644 5.014 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.521 -0.296 3.837 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.880 -1.031 2.380 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.867 -1.761 5.700 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -12.077 -3.488 5.390 1.00 0.00 H new ATOM 217 N GLY A 14 -7.171 -1.548 3.544 1.00 0.00 N ATOM 218 CA GLY A 14 -6.169 -2.529 3.176 1.00 0.00 C ATOM 219 C GLY A 14 -5.172 -2.774 4.291 1.00 0.00 C ATOM 220 O GLY A 14 -5.221 -2.116 5.330 1.00 0.00 O ATOM 0 H GLY A 14 -6.798 -0.639 3.819 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.659 -3.467 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.640 -2.189 2.286 1.00 0.00 H new ATOM 224 N VAL A 15 -4.266 -3.722 4.079 1.00 0.00 N ATOM 225 CA VAL A 15 -3.256 -4.050 5.078 1.00 0.00 C ATOM 226 C VAL A 15 -1.872 -3.596 4.633 1.00 0.00 C ATOM 227 O VAL A 15 -1.663 -3.259 3.469 1.00 0.00 O ATOM 228 CB VAL A 15 -3.223 -5.563 5.360 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.834 -6.332 4.109 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.268 -5.873 6.503 1.00 0.00 C ATOM 0 H VAL A 15 -4.210 -4.277 3.225 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.529 -3.521 5.991 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.223 -5.879 5.656 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.816 -7.399 4.329 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.561 -6.136 3.321 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.845 -6.013 3.779 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.258 -6.947 6.688 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.264 -5.541 6.238 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.597 -5.353 7.403 1.00 0.00 H new ATOM 240 N CYS A 16 -0.930 -3.589 5.568 1.00 0.00 N ATOM 241 CA CYS A 16 0.435 -3.178 5.266 1.00 0.00 C ATOM 242 C CYS A 16 1.408 -4.327 5.505 1.00 0.00 C ATOM 243 O CYS A 16 1.775 -4.616 6.644 1.00 0.00 O ATOM 244 CB CYS A 16 0.835 -1.970 6.116 1.00 0.00 C ATOM 245 SG CYS A 16 2.509 -1.343 5.766 1.00 0.00 S ATOM 0 H CYS A 16 -1.085 -3.862 6.538 1.00 0.00 H new ATOM 0 HA CYS A 16 0.477 -2.896 4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.115 -1.168 5.951 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.773 -2.243 7.169 1.00 0.00 H new ATOM 250 N ARG A 17 1.819 -4.981 4.424 1.00 0.00 N ATOM 251 CA ARG A 17 2.747 -6.101 4.518 1.00 0.00 C ATOM 252 C ARG A 17 4.091 -5.751 3.887 1.00 0.00 C ATOM 253 O ARG A 17 4.445 -4.580 3.764 1.00 0.00 O ATOM 254 CB ARG A 17 2.158 -7.338 3.838 1.00 0.00 C ATOM 255 CG ARG A 17 1.572 -8.347 4.813 1.00 0.00 C ATOM 256 CD ARG A 17 0.372 -9.065 4.218 1.00 0.00 C ATOM 257 NE ARG A 17 -0.681 -9.281 5.207 1.00 0.00 N ATOM 258 CZ ARG A 17 -1.781 -9.987 4.968 1.00 0.00 C ATOM 259 NH1 ARG A 17 -1.969 -10.544 3.780 1.00 0.00 N ATOM 260 NH2 ARG A 17 -2.693 -10.140 5.919 1.00 0.00 N ATOM 0 H ARG A 17 1.524 -4.755 3.474 1.00 0.00 H new ATOM 0 HA ARG A 17 2.908 -6.317 5.574 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.380 -7.024 3.142 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.936 -7.824 3.249 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.335 -9.076 5.086 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.275 -7.838 5.730 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.025 -8.481 3.387 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.689 -10.025 3.810 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.566 -8.867 6.132 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.269 -10.431 3.047 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.814 -11.086 3.599 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.550 -9.715 6.835 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.537 -10.682 5.734 1.00 0.00 H new ATOM 274 N HIS A 18 4.834 -6.778 3.487 1.00 0.00 N ATOM 275 CA HIS A 18 6.137 -6.585 2.869 1.00 0.00 C ATOM 276 C HIS A 18 6.002 -6.429 1.359 1.00 0.00 C ATOM 277 O HIS A 18 5.277 -7.183 0.709 1.00 0.00 O ATOM 278 CB HIS A 18 7.051 -7.765 3.190 1.00 0.00 C ATOM 279 CG HIS A 18 8.271 -7.385 3.971 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.535 -7.338 3.419 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.418 -7.034 5.270 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.404 -6.975 4.345 1.00 0.00 C ATOM 283 NE2 HIS A 18 9.752 -6.785 5.477 1.00 0.00 N ATOM 0 H HIS A 18 4.553 -7.754 3.581 1.00 0.00 H new ATOM 0 HA HIS A 18 6.575 -5.672 3.273 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.486 -8.508 3.753 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.360 -8.238 2.258 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.632 -6.963 6.007 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.467 -6.854 4.201 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.171 -6.500 6.362 1.00 0.00 H new ATOM 292 N LYS A 19 6.706 -5.449 0.810 1.00 0.00 N ATOM 293 CA LYS A 19 6.670 -5.195 -0.625 1.00 0.00 C ATOM 294 C LYS A 19 7.354 -6.322 -1.388 1.00 0.00 C ATOM 295 O LYS A 19 7.600 -6.216 -2.589 1.00 0.00 O ATOM 296 CB LYS A 19 7.342 -3.859 -0.945 1.00 0.00 C ATOM 297 CG LYS A 19 8.087 -3.254 0.234 1.00 0.00 C ATOM 298 CD LYS A 19 8.476 -1.811 -0.035 1.00 0.00 C ATOM 299 CE LYS A 19 9.569 -1.714 -1.086 1.00 0.00 C ATOM 300 NZ LYS A 19 10.027 -0.312 -1.285 1.00 0.00 N ATOM 0 H LYS A 19 7.309 -4.816 1.336 1.00 0.00 H new ATOM 0 HA LYS A 19 5.627 -5.149 -0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.040 -4.001 -1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.584 -3.153 -1.286 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.461 -3.303 1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.982 -3.841 0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.600 -1.253 -0.367 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.818 -1.347 0.890 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.415 -2.333 -0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.200 -2.113 -2.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.773 -0.290 -2.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.226 0.274 -1.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.403 0.061 -0.390 1.00 0.00 H new ATOM 314 N ASP A 20 7.656 -7.404 -0.678 1.00 0.00 N ATOM 315 CA ASP A 20 8.307 -8.559 -1.279 1.00 0.00 C ATOM 316 C ASP A 20 7.713 -9.853 -0.733 1.00 0.00 C ATOM 317 O ASP A 20 8.371 -10.892 -0.714 1.00 0.00 O ATOM 318 CB ASP A 20 9.812 -8.522 -1.010 1.00 0.00 C ATOM 319 CG ASP A 20 10.630 -8.781 -2.259 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.858 -7.824 -3.029 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.042 -9.941 -2.469 1.00 0.00 O ATOM 0 H ASP A 20 7.459 -7.504 0.318 1.00 0.00 H new ATOM 0 HA ASP A 20 8.139 -8.524 -2.355 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.081 -7.549 -0.599 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.062 -9.267 -0.255 1.00 0.00 H new ATOM 326 N THR A 21 6.462 -9.778 -0.292 1.00 0.00 N ATOM 327 CA THR A 21 5.773 -10.940 0.254 1.00 0.00 C ATOM 328 C THR A 21 5.915 -12.135 -0.678 1.00 0.00 C ATOM 329 O THR A 21 6.971 -12.764 -0.740 1.00 0.00 O ATOM 330 CB THR A 21 4.294 -10.625 0.480 1.00 0.00 C ATOM 331 OG1 THR A 21 4.108 -9.242 0.727 1.00 0.00 O ATOM 332 CG2 THR A 21 3.690 -11.384 1.642 1.00 0.00 C ATOM 0 H THR A 21 5.905 -8.924 -0.302 1.00 0.00 H new ATOM 0 HA THR A 21 6.231 -11.189 1.211 1.00 0.00 H new ATOM 0 HB THR A 21 3.790 -10.935 -0.436 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.945 -8.853 1.058 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.639 -11.114 1.746 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.773 -12.455 1.459 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.223 -11.130 2.559 1.00 0.00 H new ATOM 340 N VAL A 22 4.845 -12.448 -1.400 1.00 0.00 N ATOM 341 CA VAL A 22 4.860 -13.570 -2.323 1.00 0.00 C ATOM 342 C VAL A 22 3.572 -13.649 -3.130 1.00 0.00 C ATOM 343 O VAL A 22 3.581 -13.508 -4.353 1.00 0.00 O ATOM 344 CB VAL A 22 5.074 -14.892 -1.561 1.00 0.00 C ATOM 345 CG1 VAL A 22 3.861 -15.807 -1.673 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.321 -15.588 -2.067 1.00 0.00 C ATOM 0 H VAL A 22 3.961 -11.941 -1.362 1.00 0.00 H new ATOM 0 HA VAL A 22 5.688 -13.411 -3.014 1.00 0.00 H new ATOM 0 HB VAL A 22 5.205 -14.656 -0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.049 -16.729 -1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 22 2.988 -15.307 -1.254 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.677 -16.041 -2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.463 -16.521 -1.522 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.212 -15.802 -3.130 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.186 -14.943 -1.913 1.00 0.00 H new ATOM 356 N ASN A 23 2.472 -13.890 -2.437 1.00 0.00 N ATOM 357 CA ASN A 23 1.173 -14.006 -3.080 1.00 0.00 C ATOM 358 C ASN A 23 0.160 -13.071 -2.426 1.00 0.00 C ATOM 359 O ASN A 23 -1.049 -13.278 -2.525 1.00 0.00 O ATOM 360 CB ASN A 23 0.688 -15.454 -3.001 1.00 0.00 C ATOM 361 CG ASN A 23 0.194 -15.973 -4.335 1.00 0.00 C ATOM 362 OD1 ASN A 23 -0.949 -15.733 -4.726 1.00 0.00 O ATOM 363 ND2 ASN A 23 1.057 -16.692 -5.044 1.00 0.00 N ATOM 0 H ASN A 23 2.452 -14.010 -1.424 1.00 0.00 H new ATOM 0 HA ASN A 23 1.273 -13.717 -4.126 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.501 -16.087 -2.647 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.115 -15.526 -2.267 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.782 -17.070 -5.951 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.994 -16.866 -4.682 1.00 0.00 H new ATOM 370 N CYS A 24 0.668 -12.040 -1.760 1.00 0.00 N ATOM 371 CA CYS A 24 -0.180 -11.065 -1.086 1.00 0.00 C ATOM 372 C CYS A 24 -0.446 -9.865 -1.988 1.00 0.00 C ATOM 373 O CYS A 24 0.349 -8.926 -2.038 1.00 0.00 O ATOM 374 CB CYS A 24 0.475 -10.609 0.218 1.00 0.00 C ATOM 375 SG CYS A 24 -0.629 -9.667 1.316 1.00 0.00 S ATOM 0 H CYS A 24 1.668 -11.858 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.134 -11.540 -0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.841 -11.485 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.343 -9.995 -0.020 1.00 0.00 H new ATOM 380 N ARG A 25 -1.567 -9.905 -2.700 1.00 0.00 N ATOM 381 CA ARG A 25 -1.939 -8.822 -3.603 1.00 0.00 C ATOM 382 C ARG A 25 -1.659 -7.464 -2.968 1.00 0.00 C ATOM 383 O ARG A 25 -2.076 -7.197 -1.841 1.00 0.00 O ATOM 384 CB ARG A 25 -3.418 -8.927 -3.979 1.00 0.00 C ATOM 385 CG ARG A 25 -3.925 -10.357 -4.060 1.00 0.00 C ATOM 386 CD ARG A 25 -5.432 -10.426 -3.872 1.00 0.00 C ATOM 387 NE ARG A 25 -5.976 -11.717 -4.279 1.00 0.00 N ATOM 388 CZ ARG A 25 -5.916 -12.811 -3.526 1.00 0.00 C ATOM 389 NH1 ARG A 25 -5.336 -12.768 -2.334 1.00 0.00 N ATOM 390 NH2 ARG A 25 -6.437 -13.949 -3.964 1.00 0.00 N ATOM 0 H ARG A 25 -2.234 -10.676 -2.669 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.335 -8.913 -4.506 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.011 -8.381 -3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.575 -8.440 -4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.658 -10.784 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.434 -10.962 -3.297 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.675 -10.244 -2.825 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.906 -9.634 -4.452 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.427 -11.784 -5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.935 -11.894 -1.993 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.291 -13.609 -1.758 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.885 -13.986 -4.880 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.390 -14.788 -3.385 1.00 0.00 H new ATOM 404 N GLU A 26 -0.953 -6.609 -3.700 1.00 0.00 N ATOM 405 CA GLU A 26 -0.620 -5.277 -3.208 1.00 0.00 C ATOM 406 C GLU A 26 -1.564 -4.232 -3.792 1.00 0.00 C ATOM 407 O GLU A 26 -2.079 -4.397 -4.899 1.00 0.00 O ATOM 408 CB GLU A 26 0.827 -4.926 -3.558 1.00 0.00 C ATOM 409 CG GLU A 26 1.180 -3.472 -3.296 1.00 0.00 C ATOM 410 CD GLU A 26 2.337 -2.989 -4.148 1.00 0.00 C ATOM 411 OE1 GLU A 26 3.480 -3.425 -3.899 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.099 -2.174 -5.064 1.00 0.00 O ATOM 0 H GLU A 26 -0.601 -6.814 -4.635 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.733 -5.279 -2.124 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.497 -5.564 -2.981 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.002 -5.150 -4.610 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.306 -2.850 -3.490 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.433 -3.348 -2.243 1.00 0.00 H new ATOM 419 N ILE A 27 -1.790 -3.162 -3.041 1.00 0.00 N ATOM 420 CA ILE A 27 -2.674 -2.093 -3.482 1.00 0.00 C ATOM 421 C ILE A 27 -1.885 -0.843 -3.855 1.00 0.00 C ATOM 422 O ILE A 27 -1.736 0.072 -3.047 1.00 0.00 O ATOM 423 CB ILE A 27 -3.697 -1.729 -2.389 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.852 -2.730 -2.384 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.214 -0.316 -2.597 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.538 -2.851 -1.039 1.00 0.00 C ATOM 0 H ILE A 27 -1.372 -3.012 -2.123 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.202 -2.462 -4.361 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.200 -1.774 -1.420 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.586 -2.430 -3.132 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.476 -3.709 -2.681 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.936 -0.074 -1.817 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.382 0.386 -2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.696 -0.245 -3.572 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.347 -3.578 -1.107 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.817 -3.180 -0.291 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.944 -1.882 -0.749 1.00 0.00 H new ATOM 438 N PHE A 28 -1.385 -0.808 -5.086 1.00 0.00 N ATOM 439 CA PHE A 28 -0.615 0.335 -5.564 1.00 0.00 C ATOM 440 C PHE A 28 -1.263 1.641 -5.119 1.00 0.00 C ATOM 441 O PHE A 28 -0.727 2.362 -4.279 1.00 0.00 O ATOM 442 CB PHE A 28 -0.513 0.307 -7.090 1.00 0.00 C ATOM 443 CG PHE A 28 -0.737 -1.054 -7.684 1.00 0.00 C ATOM 444 CD1 PHE A 28 -2.014 -1.474 -8.018 1.00 0.00 C ATOM 445 CD2 PHE A 28 0.329 -1.910 -7.911 1.00 0.00 C ATOM 446 CE1 PHE A 28 -2.225 -2.725 -8.566 1.00 0.00 C ATOM 447 CE2 PHE A 28 0.124 -3.161 -8.458 1.00 0.00 C ATOM 448 CZ PHE A 28 -1.154 -3.570 -8.787 1.00 0.00 C ATOM 0 H PHE A 28 -1.499 -1.556 -5.770 1.00 0.00 H new ATOM 0 HA PHE A 28 0.386 0.273 -5.137 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.243 1.001 -7.507 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.473 0.666 -7.386 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.854 -0.817 -7.848 1.00 0.00 H new ATOM 0 HD2 PHE A 28 1.330 -1.595 -7.657 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.225 -3.042 -8.821 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.963 -3.820 -8.629 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.316 -4.548 -9.216 1.00 0.00 H new ATOM 458 N LEU A 29 -2.423 1.931 -5.695 1.00 0.00 N ATOM 459 CA LEU A 29 -3.164 3.143 -5.372 1.00 0.00 C ATOM 460 C LEU A 29 -2.896 3.589 -3.939 1.00 0.00 C ATOM 461 O LEU A 29 -2.622 4.761 -3.683 1.00 0.00 O ATOM 462 CB LEU A 29 -4.658 2.900 -5.572 1.00 0.00 C ATOM 463 CG LEU A 29 -5.069 2.596 -7.013 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.824 1.278 -7.086 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.912 3.730 -7.578 1.00 0.00 C ATOM 0 H LEU A 29 -2.873 1.339 -6.393 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.830 3.937 -6.040 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.965 2.068 -4.938 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.204 3.779 -5.231 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.166 2.507 -7.617 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.108 1.078 -8.119 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.186 0.472 -6.723 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.720 1.337 -6.468 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.195 3.496 -8.604 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.810 3.852 -6.973 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.335 4.655 -7.562 1.00 0.00 H new ATOM 477 N ALA A 30 -2.977 2.645 -3.011 1.00 0.00 N ATOM 478 CA ALA A 30 -2.746 2.934 -1.601 1.00 0.00 C ATOM 479 C ALA A 30 -1.333 2.541 -1.185 1.00 0.00 C ATOM 480 O ALA A 30 -0.774 1.568 -1.691 1.00 0.00 O ATOM 481 CB ALA A 30 -3.769 2.210 -0.740 1.00 0.00 C ATOM 0 H ALA A 30 -3.201 1.670 -3.209 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.856 4.008 -1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.585 2.435 0.311 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.772 2.540 -1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.685 1.135 -0.901 1.00 0.00 H new ATOM 487 N ASP A 31 -0.762 3.304 -0.259 1.00 0.00 N ATOM 488 CA ASP A 31 0.587 3.038 0.229 1.00 0.00 C ATOM 489 C ASP A 31 0.556 2.512 1.656 1.00 0.00 C ATOM 490 O ASP A 31 -0.513 2.282 2.221 1.00 0.00 O ATOM 491 CB ASP A 31 1.435 4.308 0.159 1.00 0.00 C ATOM 492 CG ASP A 31 1.951 4.583 -1.239 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.155 4.480 -2.197 1.00 0.00 O ATOM 494 OD2 ASP A 31 3.151 4.901 -1.378 1.00 0.00 O ATOM 0 H ASP A 31 -1.213 4.113 0.169 1.00 0.00 H new ATOM 0 HA ASP A 31 1.033 2.275 -0.409 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.841 5.157 0.497 1.00 0.00 H new ATOM 0 HB3 ASP A 31 2.279 4.216 0.843 1.00 0.00 H new ATOM 499 N CYS A 32 1.737 2.328 2.235 1.00 0.00 N ATOM 500 CA CYS A 32 1.845 1.838 3.596 1.00 0.00 C ATOM 501 C CYS A 32 2.079 2.999 4.547 1.00 0.00 C ATOM 502 O CYS A 32 1.509 4.077 4.378 1.00 0.00 O ATOM 503 CB CYS A 32 2.991 0.832 3.712 1.00 0.00 C ATOM 504 SG CYS A 32 2.452 -0.907 3.786 1.00 0.00 S ATOM 0 H CYS A 32 2.631 2.512 1.780 1.00 0.00 H new ATOM 0 HA CYS A 32 0.913 1.339 3.862 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.658 0.958 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.571 1.060 4.607 1.00 0.00 H new ATOM 509 N TYR A 33 2.914 2.775 5.547 1.00 0.00 N ATOM 510 CA TYR A 33 3.215 3.798 6.520 1.00 0.00 C ATOM 511 C TYR A 33 4.500 3.462 7.258 1.00 0.00 C ATOM 512 O TYR A 33 4.996 4.244 8.070 1.00 0.00 O ATOM 513 CB TYR A 33 2.061 3.905 7.497 1.00 0.00 C ATOM 514 CG TYR A 33 1.211 5.138 7.295 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.792 6.358 6.972 1.00 0.00 C ATOM 516 CD2 TYR A 33 -0.170 5.081 7.420 1.00 0.00 C ATOM 517 CE1 TYR A 33 1.019 7.487 6.782 1.00 0.00 C ATOM 518 CE2 TYR A 33 -0.951 6.206 7.231 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.351 7.406 6.913 1.00 0.00 C ATOM 520 OH TYR A 33 -1.125 8.529 6.724 1.00 0.00 O ATOM 0 H TYR A 33 3.395 1.889 5.702 1.00 0.00 H new ATOM 0 HA TYR A 33 3.353 4.753 6.013 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.432 3.020 7.402 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.455 3.908 8.513 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.865 6.425 6.868 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.642 4.142 7.669 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.486 8.428 6.532 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.025 6.145 7.332 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.820 8.339 6.060 1.00 0.00 H new ATOM 530 N ASN A 34 5.028 2.282 6.965 1.00 0.00 N ATOM 531 CA ASN A 34 6.251 1.806 7.585 1.00 0.00 C ATOM 532 C ASN A 34 7.470 2.235 6.780 1.00 0.00 C ATOM 533 O ASN A 34 8.591 2.249 7.287 1.00 0.00 O ATOM 534 CB ASN A 34 6.205 0.286 7.690 1.00 0.00 C ATOM 535 CG ASN A 34 5.568 -0.188 8.977 1.00 0.00 C ATOM 536 OD1 ASN A 34 4.358 -0.718 8.871 1.00 0.00 O flip ATOM 537 ND2 ASN A 34 6.156 -0.080 10.053 1.00 0.00 N flip ATOM 0 H ASN A 34 4.621 1.632 6.293 1.00 0.00 H new ATOM 0 HA ASN A 34 6.332 2.241 8.581 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.649 -0.116 6.844 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.218 -0.110 7.623 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.087 0.335 10.086 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.712 -0.406 10.912 1.00 0.00 H new ATOM 544 N ASP A 35 7.238 2.582 5.521 1.00 0.00 N ATOM 545 CA ASP A 35 8.312 3.011 4.633 1.00 0.00 C ATOM 546 C ASP A 35 8.916 1.819 3.900 1.00 0.00 C ATOM 547 O ASP A 35 9.565 1.977 2.865 1.00 0.00 O ATOM 548 CB ASP A 35 9.396 3.743 5.424 1.00 0.00 C ATOM 549 CG ASP A 35 9.396 5.236 5.161 1.00 0.00 C ATOM 550 OD1 ASP A 35 8.459 5.720 4.493 1.00 0.00 O ATOM 551 OD2 ASP A 35 10.332 5.921 5.624 1.00 0.00 O ATOM 0 H ASP A 35 6.313 2.575 5.090 1.00 0.00 H new ATOM 0 HA ASP A 35 7.890 3.694 3.895 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.248 3.565 6.489 1.00 0.00 H new ATOM 0 HB3 ASP A 35 10.371 3.331 5.165 1.00 0.00 H new ATOM 556 N GLY A 36 8.696 0.626 4.441 1.00 0.00 N ATOM 557 CA GLY A 36 9.224 -0.577 3.826 1.00 0.00 C ATOM 558 C GLY A 36 8.139 -1.590 3.515 1.00 0.00 C ATOM 559 O GLY A 36 8.425 -2.686 3.034 1.00 0.00 O ATOM 0 H GLY A 36 8.161 0.471 5.295 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.745 -0.313 2.906 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.960 -1.029 4.491 1.00 0.00 H new ATOM 563 N GLN A 37 6.893 -1.222 3.793 1.00 0.00 N ATOM 564 CA GLN A 37 5.762 -2.108 3.541 1.00 0.00 C ATOM 565 C GLN A 37 4.805 -1.494 2.526 1.00 0.00 C ATOM 566 O GLN A 37 4.803 -0.282 2.313 1.00 0.00 O ATOM 567 CB GLN A 37 5.021 -2.405 4.845 1.00 0.00 C ATOM 568 CG GLN A 37 5.910 -2.988 5.930 1.00 0.00 C ATOM 569 CD GLN A 37 5.185 -3.992 6.804 1.00 0.00 C ATOM 570 OE1 GLN A 37 5.025 -5.154 6.432 1.00 0.00 O ATOM 571 NE2 GLN A 37 4.740 -3.546 7.973 1.00 0.00 N ATOM 0 H GLN A 37 6.641 -0.318 4.192 1.00 0.00 H new ATOM 0 HA GLN A 37 6.147 -3.041 3.130 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.568 -1.485 5.214 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.207 -3.101 4.641 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.771 -3.470 5.468 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.293 -2.180 6.553 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.895 -2.574 8.241 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.243 -4.175 8.603 1.00 0.00 H new ATOM 580 N LYS A 38 3.990 -2.340 1.902 1.00 0.00 N ATOM 581 CA LYS A 38 3.026 -1.881 0.910 1.00 0.00 C ATOM 582 C LYS A 38 1.610 -2.296 1.298 1.00 0.00 C ATOM 583 O LYS A 38 1.382 -2.810 2.394 1.00 0.00 O ATOM 584 CB LYS A 38 3.375 -2.442 -0.469 1.00 0.00 C ATOM 585 CG LYS A 38 4.352 -3.605 -0.423 1.00 0.00 C ATOM 586 CD LYS A 38 3.644 -4.935 -0.620 1.00 0.00 C ATOM 587 CE LYS A 38 3.906 -5.506 -2.005 1.00 0.00 C ATOM 588 NZ LYS A 38 4.219 -6.961 -1.956 1.00 0.00 N ATOM 0 H LYS A 38 3.979 -3.347 2.067 1.00 0.00 H new ATOM 0 HA LYS A 38 3.070 -0.793 0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.459 -2.767 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.800 -1.645 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.109 -3.476 -1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.872 -3.607 0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.981 -5.643 0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.572 -4.802 -0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.032 -5.344 -2.636 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.736 -4.971 -2.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.894 -7.196 -2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.636 -7.195 -1.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.345 -7.509 -2.090 1.00 0.00 H new ATOM 602 N CYS A 39 0.662 -2.069 0.393 1.00 0.00 N ATOM 603 CA CYS A 39 -0.731 -2.418 0.644 1.00 0.00 C ATOM 604 C CYS A 39 -1.031 -3.843 0.191 1.00 0.00 C ATOM 605 O CYS A 39 -0.443 -4.341 -0.768 1.00 0.00 O ATOM 606 CB CYS A 39 -1.661 -1.438 -0.075 1.00 0.00 C ATOM 607 SG CYS A 39 -3.353 -1.393 0.599 1.00 0.00 S ATOM 0 H CYS A 39 0.834 -1.646 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.904 -2.355 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.232 -0.438 -0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.708 -1.706 -1.131 1.00 0.00 H new ATOM 612 N CYS A 40 -1.949 -4.493 0.897 1.00 0.00 N ATOM 613 CA CYS A 40 -2.340 -5.860 0.587 1.00 0.00 C ATOM 614 C CYS A 40 -3.854 -6.016 0.684 1.00 0.00 C ATOM 615 O CYS A 40 -4.508 -5.319 1.458 1.00 0.00 O ATOM 616 CB CYS A 40 -1.657 -6.828 1.550 1.00 0.00 C ATOM 617 SG CYS A 40 -0.256 -7.735 0.823 1.00 0.00 S ATOM 0 H CYS A 40 -2.439 -4.089 1.695 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.029 -6.088 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.304 -6.271 2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.394 -7.546 1.910 1.00 0.00 H new ATOM 622 N ARG A 41 -4.406 -6.933 -0.101 1.00 0.00 N ATOM 623 CA ARG A 41 -5.843 -7.171 -0.090 1.00 0.00 C ATOM 624 C ARG A 41 -6.257 -7.894 1.185 1.00 0.00 C ATOM 625 O ARG A 41 -7.022 -8.856 1.149 1.00 0.00 O ATOM 626 CB ARG A 41 -6.262 -7.984 -1.316 1.00 0.00 C ATOM 627 CG ARG A 41 -6.744 -7.128 -2.478 1.00 0.00 C ATOM 628 CD ARG A 41 -5.945 -7.403 -3.741 1.00 0.00 C ATOM 629 NE ARG A 41 -5.326 -6.192 -4.272 1.00 0.00 N ATOM 630 CZ ARG A 41 -6.011 -5.111 -4.630 1.00 0.00 C ATOM 631 NH1 ARG A 41 -7.331 -5.092 -4.512 1.00 0.00 N ATOM 632 NH2 ARG A 41 -5.377 -4.048 -5.106 1.00 0.00 N ATOM 0 H ARG A 41 -3.883 -7.521 -0.750 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.348 -6.206 -0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.418 -8.589 -1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.056 -8.674 -1.030 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.800 -7.326 -2.664 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.659 -6.074 -2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.172 -8.141 -3.527 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.600 -7.837 -4.497 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.311 -6.175 -4.374 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.822 -5.908 -4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.856 -4.262 -4.787 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.361 -4.059 -5.198 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.905 -3.220 -5.380 1.00 0.00 H new ATOM 646 N LYS A 42 -5.740 -7.418 2.312 1.00 0.00 N ATOM 647 CA LYS A 42 -6.047 -8.008 3.607 1.00 0.00 C ATOM 648 C LYS A 42 -5.870 -9.523 3.571 1.00 0.00 C ATOM 649 O LYS A 42 -6.888 -10.240 3.667 1.00 0.00 O ATOM 650 CB LYS A 42 -7.476 -7.658 4.026 1.00 0.00 C ATOM 651 CG LYS A 42 -7.546 -6.655 5.167 1.00 0.00 C ATOM 652 CD LYS A 42 -6.615 -5.477 4.931 1.00 0.00 C ATOM 653 CE LYS A 42 -6.398 -4.674 6.204 1.00 0.00 C ATOM 654 NZ LYS A 42 -7.680 -4.383 6.902 1.00 0.00 N ATOM 655 OXT LYS A 42 -4.715 -9.980 3.446 1.00 0.00 O ATOM 0 H LYS A 42 -5.104 -6.622 2.353 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.352 -7.597 4.339 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.010 -7.255 3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.993 -8.571 4.323 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.569 -6.295 5.274 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.281 -7.148 6.103 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.656 -5.839 4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.033 -4.831 4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.737 -5.226 6.873 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.896 -3.737 5.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.532 -3.623 7.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.393 -4.083 6.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.011 -5.239 7.391 1.00 0.00 H new TER 669 LYS A 42