USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=12 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 34 THR OG1 : rot 149:sc= 0.275 USER MOD Set 1.2: A 36 HIS : no HE2:sc= -1.84! C(o=-1.6!,f=-7.9!) USER MOD Set 2.1: A 10 TYR OH : rot 43:sc= -0.989 USER MOD Set 2.2: A 19 SER OG : rot -115:sc= 1.05 USER MOD Single : A 2 THR OG1 : rot -26:sc= 0.0633 USER MOD Single : A 5 HIS : no HD1:sc= -0.0516 X(o=-0.052,f=-0.068) USER MOD Single : A 9 THR OG1 : rot 60:sc= 0.141 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -12.5! C(o=-13!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ -141:sc= 0.374! (180deg=-1.66!) USER MOD Single : A 26 ASN : amide:sc= -0.046 X(o=-0.046,f=-0.14) USER MOD Single : A 27 LYS NZ :NH3+ 136:sc= 0.51 (180deg=-0.756!) USER MOD Single : A 29 HIS : no HD1:sc= -0.076 X(o=-0.076,f=-0.076) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0457 USER MOD Single : A 37 ASN : amide:sc= -1.74 K(o=-1.7,f=-5.3!) USER MOD Single : A 39 LYS NZ :NH3+ -170:sc= -0.0124 (180deg=-0.144) USER MOD Single : A 43 THR OG1 : rot 24:sc= 0.353 USER MOD Single : A 44 GLN : amide:sc= -0.333 K(o=-0.33,f=-3.6!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.515 -3.783 11.306 1.00 0.00 N ATOM 26 CA THR A 2 -7.866 -2.616 10.691 1.00 0.00 C ATOM 27 C THR A 2 -8.535 -2.249 9.367 1.00 0.00 C ATOM 28 O THR A 2 -9.375 -2.993 8.855 1.00 0.00 O ATOM 29 CB THR A 2 -6.367 -2.859 10.457 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.157 -4.002 9.642 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.558 -3.031 11.731 1.00 0.00 C ATOM 0 HA THR A 2 -7.978 -1.787 11.390 1.00 0.00 H new ATOM 0 HB THR A 2 -6.016 -1.954 9.961 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.918 -4.613 9.733 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.511 -3.198 11.477 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.645 -2.132 12.341 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.937 -3.887 12.290 1.00 0.00 H new ATOM 39 N CYS A 3 -8.155 -1.094 8.821 1.00 0.00 N ATOM 40 CA CYS A 3 -8.712 -0.619 7.555 1.00 0.00 C ATOM 41 C CYS A 3 -7.651 -0.591 6.459 1.00 0.00 C ATOM 42 O CYS A 3 -6.523 -0.133 6.674 1.00 0.00 O ATOM 43 CB CYS A 3 -9.326 0.776 7.715 1.00 0.00 C ATOM 44 SG CYS A 3 -10.739 0.848 8.864 1.00 0.00 S ATOM 0 H CYS A 3 -7.463 -0.470 9.236 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.495 -1.319 7.263 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.554 1.462 8.064 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.650 1.132 6.737 1.00 0.00 H new ATOM 49 N GLU A 4 -8.031 -1.078 5.280 1.00 0.00 N ATOM 50 CA GLU A 4 -7.132 -1.115 4.127 1.00 0.00 C ATOM 51 C GLU A 4 -7.584 -0.134 3.048 1.00 0.00 C ATOM 52 O GLU A 4 -8.774 -0.036 2.743 1.00 0.00 O ATOM 53 CB GLU A 4 -7.058 -2.533 3.549 1.00 0.00 C ATOM 54 CG GLU A 4 -6.478 -3.554 4.520 1.00 0.00 C ATOM 55 CD GLU A 4 -6.423 -4.957 3.946 1.00 0.00 C ATOM 56 OE1 GLU A 4 -7.495 -5.506 3.620 1.00 0.00 O ATOM 57 OE2 GLU A 4 -5.307 -5.503 3.818 1.00 0.00 O ATOM 0 H GLU A 4 -8.961 -1.455 5.097 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.140 -0.819 4.467 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.059 -2.850 3.255 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.450 -2.517 2.644 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.472 -3.245 4.805 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.078 -3.563 5.430 1.00 0.00 H new ATOM 64 N HIS A 5 -6.627 0.596 2.478 1.00 0.00 N ATOM 65 CA HIS A 5 -6.934 1.574 1.438 1.00 0.00 C ATOM 66 C HIS A 5 -5.895 1.555 0.317 1.00 0.00 C ATOM 67 O HIS A 5 -4.686 1.587 0.570 1.00 0.00 O ATOM 68 CB HIS A 5 -7.026 2.983 2.039 1.00 0.00 C ATOM 69 CG HIS A 5 -8.127 3.146 3.040 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.456 2.948 2.737 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.089 3.497 4.346 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.190 3.170 3.813 1.00 0.00 C ATOM 73 NE2 HIS A 5 -9.384 3.505 4.804 1.00 0.00 N ATOM 0 H HIS A 5 -5.638 0.529 2.718 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.897 1.300 1.008 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.076 3.227 2.515 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.172 3.702 1.233 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.205 3.728 4.922 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.265 3.091 3.872 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.676 3.733 5.755 1.00 0.00 H new ATOM 82 N LEU A 6 -6.382 1.515 -0.920 1.00 0.00 N ATOM 83 CA LEU A 6 -5.524 1.512 -2.101 1.00 0.00 C ATOM 84 C LEU A 6 -5.079 2.933 -2.457 1.00 0.00 C ATOM 85 O LEU A 6 -5.908 3.814 -2.676 1.00 0.00 O ATOM 86 CB LEU A 6 -6.272 0.894 -3.284 1.00 0.00 C ATOM 87 CG LEU A 6 -5.579 1.044 -4.634 1.00 0.00 C ATOM 88 CD1 LEU A 6 -4.274 0.276 -4.651 1.00 0.00 C ATOM 89 CD2 LEU A 6 -6.485 0.578 -5.754 1.00 0.00 C ATOM 0 H LEU A 6 -7.379 1.484 -1.132 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.637 0.918 -1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.422 -0.167 -3.085 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.260 1.349 -3.347 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.358 2.100 -4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.794 0.395 -5.622 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.616 0.660 -3.872 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.471 -0.781 -4.471 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.972 0.693 -6.709 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.740 -0.471 -5.603 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.396 1.176 -5.757 1.00 0.00 H new ATOM 101 N ALA A 7 -3.767 3.142 -2.525 1.00 0.00 N ATOM 102 CA ALA A 7 -3.213 4.453 -2.864 1.00 0.00 C ATOM 103 C ALA A 7 -3.170 4.665 -4.381 1.00 0.00 C ATOM 104 O ALA A 7 -2.622 3.841 -5.115 1.00 0.00 O ATOM 105 CB ALA A 7 -1.823 4.598 -2.263 1.00 0.00 C ATOM 0 H ALA A 7 -3.066 2.422 -2.350 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.864 5.219 -2.444 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.416 5.576 -2.519 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.884 4.503 -1.179 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.172 3.819 -2.660 1.00 0.00 H new ATOM 111 N ASP A 8 -3.754 5.773 -4.838 1.00 0.00 N ATOM 112 CA ASP A 8 -3.794 6.097 -6.262 1.00 0.00 C ATOM 113 C ASP A 8 -2.486 6.769 -6.729 1.00 0.00 C ATOM 114 O ASP A 8 -2.282 6.989 -7.921 1.00 0.00 O ATOM 115 CB ASP A 8 -4.998 7.006 -6.535 1.00 0.00 C ATOM 116 CG ASP A 8 -5.350 7.125 -8.009 1.00 0.00 C ATOM 117 OD1 ASP A 8 -4.796 6.362 -8.828 1.00 0.00 O ATOM 118 OD2 ASP A 8 -6.216 7.959 -8.335 1.00 0.00 O ATOM 0 H ASP A 8 -4.207 6.463 -4.239 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.897 5.172 -6.829 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.863 6.622 -5.994 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.789 8.000 -6.139 1.00 0.00 H new ATOM 123 N THR A 9 -1.587 7.081 -5.791 1.00 0.00 N ATOM 124 CA THR A 9 -0.311 7.711 -6.138 1.00 0.00 C ATOM 125 C THR A 9 0.835 6.714 -5.983 1.00 0.00 C ATOM 126 O THR A 9 1.772 6.922 -5.201 1.00 0.00 O ATOM 127 CB THR A 9 -0.068 8.947 -5.267 1.00 0.00 C ATOM 128 OG1 THR A 9 -0.075 8.597 -3.890 1.00 0.00 O ATOM 129 CG2 THR A 9 -1.100 10.034 -5.480 1.00 0.00 C ATOM 0 H THR A 9 -1.718 6.909 -4.794 1.00 0.00 H new ATOM 0 HA THR A 9 -0.355 8.028 -7.180 1.00 0.00 H new ATOM 0 HB THR A 9 0.906 9.334 -5.566 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.634 7.944 -3.715 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.873 10.883 -4.835 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.081 10.355 -6.522 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.090 9.648 -5.237 1.00 0.00 H new ATOM 137 N TYR A 10 0.745 5.629 -6.748 1.00 0.00 N ATOM 138 CA TYR A 10 1.743 4.563 -6.735 1.00 0.00 C ATOM 139 C TYR A 10 2.578 4.617 -8.034 1.00 0.00 C ATOM 140 O TYR A 10 2.540 5.620 -8.748 1.00 0.00 O ATOM 141 CB TYR A 10 1.007 3.214 -6.564 1.00 0.00 C ATOM 142 CG TYR A 10 1.903 1.993 -6.446 1.00 0.00 C ATOM 143 CD1 TYR A 10 3.027 1.990 -5.621 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.640 0.853 -7.192 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.855 0.881 -5.546 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.465 -0.255 -7.123 1.00 0.00 C ATOM 147 CZ TYR A 10 3.569 -0.237 -6.300 1.00 0.00 C ATOM 148 OH TYR A 10 4.391 -1.339 -6.232 1.00 0.00 O ATOM 0 H TYR A 10 -0.025 5.464 -7.397 1.00 0.00 H new ATOM 0 HA TYR A 10 2.439 4.684 -5.905 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.381 3.271 -5.674 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.340 3.073 -7.414 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.256 2.865 -5.031 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.775 0.830 -7.838 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.720 0.893 -4.900 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.244 -1.132 -7.713 1.00 0.00 H new ATOM 0 HH TYR A 10 4.628 -1.513 -5.297 1.00 0.00 H new ATOM 158 N ARG A 11 3.350 3.569 -8.327 1.00 0.00 N ATOM 159 CA ARG A 11 4.196 3.540 -9.509 1.00 0.00 C ATOM 160 C ARG A 11 3.627 2.588 -10.567 1.00 0.00 C ATOM 161 O ARG A 11 4.368 2.024 -11.374 1.00 0.00 O ATOM 162 CB ARG A 11 5.594 3.077 -9.103 1.00 0.00 C ATOM 163 CG ARG A 11 6.095 3.727 -7.827 1.00 0.00 C ATOM 164 CD ARG A 11 7.554 3.402 -7.591 1.00 0.00 C ATOM 165 NE ARG A 11 8.095 4.143 -6.457 1.00 0.00 N ATOM 166 CZ ARG A 11 9.334 4.002 -6.006 1.00 0.00 C ATOM 167 NH1 ARG A 11 10.171 3.184 -6.613 1.00 0.00 N ATOM 168 NH2 ARG A 11 9.740 4.693 -4.960 1.00 0.00 N ATOM 0 H ARG A 11 3.403 2.727 -7.754 1.00 0.00 H new ATOM 0 HA ARG A 11 4.238 4.541 -9.939 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.587 1.995 -8.973 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.291 3.296 -9.912 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.965 4.807 -7.889 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.500 3.382 -6.981 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.664 2.332 -7.413 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.129 3.637 -8.487 1.00 0.00 H new ATOM 0 HE ARG A 11 7.484 4.809 -5.983 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.866 2.658 -7.432 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.123 3.078 -6.264 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.101 5.338 -4.495 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.693 4.583 -4.615 1.00 0.00 H new ATOM 182 N GLY A 12 2.307 2.416 -10.555 1.00 0.00 N ATOM 183 CA GLY A 12 1.659 1.531 -11.509 1.00 0.00 C ATOM 184 C GLY A 12 1.811 0.065 -11.147 1.00 0.00 C ATOM 185 O GLY A 12 1.042 -0.463 -10.344 1.00 0.00 O ATOM 0 H GLY A 12 1.674 2.875 -9.900 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.599 1.779 -11.566 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.080 1.702 -12.500 1.00 0.00 H new ATOM 189 N VAL A 13 2.804 -0.592 -11.743 1.00 0.00 N ATOM 190 CA VAL A 13 3.057 -2.016 -11.491 1.00 0.00 C ATOM 191 C VAL A 13 3.986 -2.234 -10.289 1.00 0.00 C ATOM 192 O VAL A 13 4.877 -1.426 -10.020 1.00 0.00 O ATOM 193 CB VAL A 13 3.678 -2.699 -12.732 1.00 0.00 C ATOM 194 CG1 VAL A 13 3.938 -4.177 -12.471 1.00 0.00 C ATOM 195 CG2 VAL A 13 2.782 -2.525 -13.951 1.00 0.00 C ATOM 0 H VAL A 13 3.450 -0.163 -12.406 1.00 0.00 H new ATOM 0 HA VAL A 13 2.088 -2.464 -11.270 1.00 0.00 H new ATOM 0 HB VAL A 13 4.634 -2.215 -12.934 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.375 -4.632 -13.360 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.627 -4.283 -11.633 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.998 -4.675 -12.233 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.239 -3.014 -14.811 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.808 -2.974 -13.754 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.656 -1.463 -14.161 1.00 0.00 H new ATOM 205 N CYS A 14 3.780 -3.350 -9.582 1.00 0.00 N ATOM 206 CA CYS A 14 4.608 -3.701 -8.420 1.00 0.00 C ATOM 207 C CYS A 14 5.510 -4.904 -8.714 1.00 0.00 C ATOM 208 O CYS A 14 5.155 -5.779 -9.504 1.00 0.00 O ATOM 209 CB CYS A 14 3.744 -4.017 -7.194 1.00 0.00 C ATOM 210 SG CYS A 14 4.701 -4.718 -5.804 1.00 0.00 S ATOM 0 H CYS A 14 3.047 -4.027 -9.793 1.00 0.00 H new ATOM 0 HA CYS A 14 5.230 -2.831 -8.209 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.247 -3.105 -6.862 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.962 -4.720 -7.480 1.00 0.00 H new ATOM 215 N PHE A 15 6.670 -4.942 -8.052 1.00 0.00 N ATOM 216 CA PHE A 15 7.630 -6.040 -8.217 1.00 0.00 C ATOM 217 C PHE A 15 7.883 -6.766 -6.888 1.00 0.00 C ATOM 218 O PHE A 15 7.959 -7.995 -6.850 1.00 0.00 O ATOM 219 CB PHE A 15 8.964 -5.527 -8.782 1.00 0.00 C ATOM 220 CG PHE A 15 8.856 -4.874 -10.136 1.00 0.00 C ATOM 221 CD1 PHE A 15 8.084 -3.737 -10.322 1.00 0.00 C ATOM 222 CD2 PHE A 15 9.544 -5.395 -11.221 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.996 -3.135 -11.562 1.00 0.00 C ATOM 224 CE2 PHE A 15 9.460 -4.797 -12.464 1.00 0.00 C ATOM 225 CZ PHE A 15 8.685 -3.666 -12.635 1.00 0.00 C ATOM 0 H PHE A 15 6.969 -4.222 -7.394 1.00 0.00 H new ATOM 0 HA PHE A 15 7.192 -6.745 -8.923 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.391 -4.811 -8.080 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.661 -6.362 -8.849 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.544 -3.317 -9.486 1.00 0.00 H new ATOM 0 HD2 PHE A 15 10.152 -6.278 -11.093 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.390 -2.251 -11.692 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.000 -5.214 -13.301 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.618 -3.198 -13.606 1.00 0.00 H new ATOM 235 N THR A 16 8.022 -6.000 -5.800 1.00 0.00 N ATOM 236 CA THR A 16 8.274 -6.575 -4.473 1.00 0.00 C ATOM 237 C THR A 16 7.445 -5.865 -3.398 1.00 0.00 C ATOM 238 O THR A 16 7.065 -4.700 -3.559 1.00 0.00 O ATOM 239 CB THR A 16 9.766 -6.482 -4.124 1.00 0.00 C ATOM 240 OG1 THR A 16 10.176 -5.130 -4.020 1.00 0.00 O ATOM 241 CG2 THR A 16 10.666 -7.155 -5.141 1.00 0.00 C ATOM 0 H THR A 16 7.964 -4.982 -5.812 1.00 0.00 H new ATOM 0 HA THR A 16 7.977 -7.623 -4.502 1.00 0.00 H new ATOM 0 HB THR A 16 9.868 -7.001 -3.171 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.129 -5.094 -3.795 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.706 -7.051 -4.832 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.412 -8.213 -5.208 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.529 -6.686 -6.115 1.00 0.00 H new ATOM 249 N ASN A 17 7.171 -6.573 -2.298 1.00 0.00 N ATOM 250 CA ASN A 17 6.389 -6.020 -1.189 1.00 0.00 C ATOM 251 C ASN A 17 6.969 -4.692 -0.675 1.00 0.00 C ATOM 252 O ASN A 17 6.219 -3.803 -0.264 1.00 0.00 O ATOM 253 CB ASN A 17 6.313 -7.038 -0.049 1.00 0.00 C ATOM 254 CG ASN A 17 5.562 -8.299 -0.441 1.00 0.00 C ATOM 255 OD1 ASN A 17 4.400 -8.242 -0.838 1.00 0.00 O ATOM 256 ND2 ASN A 17 6.218 -9.446 -0.326 1.00 0.00 N ATOM 0 H ASN A 17 7.481 -7.534 -2.152 1.00 0.00 H new ATOM 0 HA ASN A 17 5.387 -5.812 -1.564 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.323 -7.303 0.264 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.823 -6.580 0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.759 -10.323 -0.571 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.182 -9.451 0.007 1.00 0.00 H new ATOM 263 N ALA A 18 8.300 -4.561 -0.708 1.00 0.00 N ATOM 264 CA ALA A 18 8.970 -3.340 -0.252 1.00 0.00 C ATOM 265 C ALA A 18 8.409 -2.093 -0.944 1.00 0.00 C ATOM 266 O ALA A 18 8.329 -1.022 -0.337 1.00 0.00 O ATOM 267 CB ALA A 18 10.472 -3.448 -0.487 1.00 0.00 C ATOM 0 H ALA A 18 8.933 -5.286 -1.046 1.00 0.00 H new ATOM 0 HA ALA A 18 8.781 -3.235 0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.960 -2.536 -0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.866 -4.300 0.066 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.665 -3.586 -1.551 1.00 0.00 H new ATOM 273 N SER A 19 8.022 -2.241 -2.214 1.00 0.00 N ATOM 274 CA SER A 19 7.467 -1.131 -2.999 1.00 0.00 C ATOM 275 C SER A 19 6.297 -0.457 -2.277 1.00 0.00 C ATOM 276 O SER A 19 6.354 0.737 -1.976 1.00 0.00 O ATOM 277 CB SER A 19 7.010 -1.632 -4.370 1.00 0.00 C ATOM 278 OG SER A 19 5.969 -2.589 -4.242 1.00 0.00 O ATOM 0 H SER A 19 8.083 -3.122 -2.724 1.00 0.00 H new ATOM 0 HA SER A 19 8.256 -0.390 -3.125 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.664 -0.791 -4.971 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.854 -2.076 -4.899 1.00 0.00 H new ATOM 0 HG SER A 19 6.282 -3.458 -4.569 1.00 0.00 H new ATOM 284 N CYS A 20 5.238 -1.227 -2.008 1.00 0.00 N ATOM 285 CA CYS A 20 4.048 -0.713 -1.324 1.00 0.00 C ATOM 286 C CYS A 20 4.369 -0.186 0.070 1.00 0.00 C ATOM 287 O CYS A 20 3.821 0.836 0.484 1.00 0.00 O ATOM 288 CB CYS A 20 2.984 -1.800 -1.216 1.00 0.00 C ATOM 289 SG CYS A 20 2.255 -2.301 -2.807 1.00 0.00 S ATOM 0 H CYS A 20 5.181 -2.215 -2.256 1.00 0.00 H new ATOM 0 HA CYS A 20 3.673 0.117 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.424 -2.676 -0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.188 -1.448 -0.560 1.00 0.00 H new ATOM 294 N ASP A 21 5.243 -0.887 0.791 1.00 0.00 N ATOM 295 CA ASP A 21 5.625 -0.477 2.144 1.00 0.00 C ATOM 296 C ASP A 21 6.103 0.984 2.141 1.00 0.00 C ATOM 297 O ASP A 21 5.406 1.875 2.646 1.00 0.00 O ATOM 298 CB ASP A 21 6.718 -1.411 2.678 1.00 0.00 C ATOM 299 CG ASP A 21 7.057 -1.165 4.136 1.00 0.00 C ATOM 300 OD1 ASP A 21 6.422 -0.290 4.761 1.00 0.00 O ATOM 301 OD2 ASP A 21 7.953 -1.859 4.655 1.00 0.00 O ATOM 0 H ASP A 21 5.699 -1.739 0.464 1.00 0.00 H new ATOM 0 HA ASP A 21 4.758 -0.547 2.801 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.394 -2.445 2.557 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.619 -1.286 2.077 1.00 0.00 H new ATOM 306 N ASP A 22 7.273 1.224 1.528 1.00 0.00 N ATOM 307 CA ASP A 22 7.831 2.578 1.401 1.00 0.00 C ATOM 308 C ASP A 22 6.740 3.524 0.938 1.00 0.00 C ATOM 309 O ASP A 22 6.409 4.515 1.597 1.00 0.00 O ATOM 310 CB ASP A 22 8.977 2.562 0.379 1.00 0.00 C ATOM 311 CG ASP A 22 9.497 3.945 0.036 1.00 0.00 C ATOM 312 OD1 ASP A 22 8.762 4.714 -0.624 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.628 4.268 0.440 1.00 0.00 O ATOM 0 H ASP A 22 7.852 0.495 1.112 1.00 0.00 H new ATOM 0 HA ASP A 22 8.215 2.913 2.364 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.797 1.961 0.773 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.634 2.074 -0.533 1.00 0.00 H new ATOM 318 N HIS A 23 6.171 3.158 -0.195 1.00 0.00 N ATOM 319 CA HIS A 23 5.079 3.883 -0.807 1.00 0.00 C ATOM 320 C HIS A 23 4.033 4.275 0.233 1.00 0.00 C ATOM 321 O HIS A 23 3.783 5.460 0.448 1.00 0.00 O ATOM 322 CB HIS A 23 4.499 2.984 -1.898 1.00 0.00 C ATOM 323 CG HIS A 23 3.222 3.449 -2.490 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.943 4.755 -2.730 1.00 0.00 N ATOM 325 CD2 HIS A 23 2.155 2.753 -2.899 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.732 4.858 -3.250 1.00 0.00 C ATOM 327 NE2 HIS A 23 1.229 3.648 -3.362 1.00 0.00 N ATOM 0 H HIS A 23 6.461 2.335 -0.723 1.00 0.00 H new ATOM 0 HA HIS A 23 5.427 4.818 -1.246 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.236 2.887 -2.695 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.346 1.988 -1.482 1.00 0.00 H new ATOM 0 HD2 HIS A 23 2.044 1.679 -2.869 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.241 5.777 -3.534 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.307 3.416 -3.731 1.00 0.00 H new ATOM 336 N CYS A 24 3.447 3.280 0.889 1.00 0.00 N ATOM 337 CA CYS A 24 2.447 3.531 1.930 1.00 0.00 C ATOM 338 C CYS A 24 2.973 4.479 3.008 1.00 0.00 C ATOM 339 O CYS A 24 2.340 5.490 3.303 1.00 0.00 O ATOM 340 CB CYS A 24 1.982 2.224 2.572 1.00 0.00 C ATOM 341 SG CYS A 24 0.828 1.260 1.545 1.00 0.00 S ATOM 0 H CYS A 24 3.644 2.293 0.722 1.00 0.00 H new ATOM 0 HA CYS A 24 1.597 4.009 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.855 1.610 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.502 2.450 3.524 1.00 0.00 H new ATOM 346 N LYS A 25 4.128 4.153 3.593 1.00 0.00 N ATOM 347 CA LYS A 25 4.719 4.993 4.642 1.00 0.00 C ATOM 348 C LYS A 25 4.932 6.436 4.171 1.00 0.00 C ATOM 349 O LYS A 25 4.657 7.386 4.908 1.00 0.00 O ATOM 350 CB LYS A 25 6.054 4.407 5.125 1.00 0.00 C ATOM 351 CG LYS A 25 5.924 3.069 5.840 1.00 0.00 C ATOM 352 CD LYS A 25 7.258 2.626 6.430 1.00 0.00 C ATOM 353 CE LYS A 25 7.118 1.354 7.253 1.00 0.00 C ATOM 354 NZ LYS A 25 6.139 1.518 8.365 1.00 0.00 N ATOM 0 H LYS A 25 4.670 3.321 3.362 1.00 0.00 H new ATOM 0 HA LYS A 25 4.010 5.007 5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.716 4.286 4.268 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.530 5.121 5.797 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.181 3.149 6.634 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.564 2.314 5.141 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.974 2.461 5.625 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.660 3.422 7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.800 0.536 6.606 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.090 1.077 7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.490 1.027 9.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.019 2.529 8.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.224 1.112 8.084 1.00 0.00 H new ATOM 368 N ASN A 26 5.449 6.591 2.954 1.00 0.00 N ATOM 369 CA ASN A 26 5.735 7.914 2.397 1.00 0.00 C ATOM 370 C ASN A 26 4.507 8.608 1.787 1.00 0.00 C ATOM 371 O ASN A 26 4.390 9.828 1.877 1.00 0.00 O ATOM 372 CB ASN A 26 6.864 7.801 1.368 1.00 0.00 C ATOM 373 CG ASN A 26 8.191 7.523 2.009 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.624 8.228 2.917 1.00 0.00 O ATOM 375 ND2 ASN A 26 8.862 6.524 1.509 1.00 0.00 N ATOM 0 H ASN A 26 5.679 5.816 2.332 1.00 0.00 H new ATOM 0 HA ASN A 26 6.045 8.549 3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.630 7.005 0.661 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.926 8.727 0.796 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.789 6.300 1.872 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.461 5.967 0.755 1.00 0.00 H new ATOM 382 N LYS A 27 3.605 7.851 1.162 1.00 0.00 N ATOM 383 CA LYS A 27 2.410 8.443 0.539 1.00 0.00 C ATOM 384 C LYS A 27 1.263 8.635 1.532 1.00 0.00 C ATOM 385 O LYS A 27 0.711 9.728 1.644 1.00 0.00 O ATOM 386 CB LYS A 27 1.937 7.582 -0.637 1.00 0.00 C ATOM 387 CG LYS A 27 2.913 7.546 -1.798 1.00 0.00 C ATOM 388 CD LYS A 27 3.085 8.919 -2.432 1.00 0.00 C ATOM 389 CE LYS A 27 4.162 8.912 -3.505 1.00 0.00 C ATOM 390 NZ LYS A 27 3.890 7.909 -4.581 1.00 0.00 N ATOM 0 H LYS A 27 3.673 6.837 1.071 1.00 0.00 H new ATOM 0 HA LYS A 27 2.701 9.430 0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.767 6.564 -0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.979 7.961 -0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.880 7.182 -1.450 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.559 6.840 -2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.139 9.240 -2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.343 9.646 -1.662 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.236 9.905 -3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.127 8.696 -3.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.074 8.338 -5.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.510 7.084 -4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.896 7.606 -4.530 1.00 0.00 H new ATOM 404 N ALA A 28 0.911 7.572 2.248 1.00 0.00 N ATOM 405 CA ALA A 28 -0.166 7.622 3.227 1.00 0.00 C ATOM 406 C ALA A 28 0.327 7.139 4.586 1.00 0.00 C ATOM 407 O ALA A 28 0.157 5.975 4.927 1.00 0.00 O ATOM 408 CB ALA A 28 -1.357 6.797 2.752 1.00 0.00 C ATOM 0 H ALA A 28 1.360 6.660 2.167 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.493 8.656 3.334 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.153 6.845 3.495 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.721 7.195 1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.050 5.760 2.616 1.00 0.00 H new ATOM 414 N HIS A 29 0.962 8.067 5.312 1.00 0.00 N ATOM 415 CA HIS A 29 1.556 7.858 6.645 1.00 0.00 C ATOM 416 C HIS A 29 0.857 6.768 7.464 1.00 0.00 C ATOM 417 O HIS A 29 0.136 7.038 8.429 1.00 0.00 O ATOM 418 CB HIS A 29 1.539 9.188 7.410 1.00 0.00 C ATOM 419 CG HIS A 29 2.214 9.143 8.747 1.00 0.00 C ATOM 420 ND1 HIS A 29 3.552 8.858 8.908 1.00 0.00 N ATOM 421 CD2 HIS A 29 1.726 9.363 9.989 1.00 0.00 C ATOM 422 CE1 HIS A 29 3.859 8.905 10.192 1.00 0.00 C ATOM 423 NE2 HIS A 29 2.768 9.209 10.870 1.00 0.00 N ATOM 0 H HIS A 29 1.083 9.023 4.977 1.00 0.00 H new ATOM 0 HA HIS A 29 2.578 7.509 6.494 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.021 9.951 6.799 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.504 9.499 7.550 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.706 9.613 10.241 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.836 8.725 10.615 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.709 9.313 11.883 1.00 0.00 H new ATOM 432 N LEU A 30 1.101 5.538 7.056 1.00 0.00 N ATOM 433 CA LEU A 30 0.542 4.354 7.707 1.00 0.00 C ATOM 434 C LEU A 30 1.647 3.409 8.177 1.00 0.00 C ATOM 435 O LEU A 30 2.838 3.702 8.036 1.00 0.00 O ATOM 436 CB LEU A 30 -0.418 3.615 6.766 1.00 0.00 C ATOM 437 CG LEU A 30 -1.888 4.042 6.835 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.055 5.519 6.534 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.718 3.208 5.873 1.00 0.00 C ATOM 0 H LEU A 30 1.697 5.323 6.257 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.016 4.692 8.580 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.068 3.751 5.743 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.359 2.549 6.984 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.240 3.872 7.853 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.110 5.785 6.592 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.492 6.104 7.261 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.682 5.730 5.532 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.761 3.519 5.929 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.351 3.352 4.857 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.638 2.155 6.142 1.00 0.00 H new ATOM 451 N ILE A 31 1.241 2.274 8.744 1.00 0.00 N ATOM 452 CA ILE A 31 2.182 1.287 9.247 1.00 0.00 C ATOM 453 C ILE A 31 2.840 0.476 8.124 1.00 0.00 C ATOM 454 O ILE A 31 4.068 0.385 8.077 1.00 0.00 O ATOM 455 CB ILE A 31 1.516 0.337 10.266 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.351 -0.409 9.626 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.056 1.108 11.496 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.362 -1.356 10.566 1.00 0.00 C ATOM 0 H ILE A 31 0.261 2.019 8.865 1.00 0.00 H new ATOM 0 HA ILE A 31 2.967 1.849 9.753 1.00 0.00 H new ATOM 0 HB ILE A 31 2.255 -0.399 10.583 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.367 0.317 9.244 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.720 -0.973 8.769 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.589 0.421 12.202 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.914 1.586 11.968 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.334 1.869 11.199 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.178 -1.848 10.037 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.341 -2.106 10.929 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.763 -0.796 11.411 1.00 0.00 H new ATOM 470 N SER A 32 2.040 -0.108 7.223 1.00 0.00 N ATOM 471 CA SER A 32 2.599 -0.911 6.125 1.00 0.00 C ATOM 472 C SER A 32 1.708 -0.909 4.871 1.00 0.00 C ATOM 473 O SER A 32 0.645 -0.278 4.841 1.00 0.00 O ATOM 474 CB SER A 32 2.817 -2.355 6.601 1.00 0.00 C ATOM 475 OG SER A 32 3.696 -2.402 7.712 1.00 0.00 O ATOM 0 H SER A 32 1.022 -0.043 7.230 1.00 0.00 H new ATOM 0 HA SER A 32 3.548 -0.455 5.845 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.860 -2.799 6.873 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.226 -2.952 5.785 1.00 0.00 H new ATOM 0 HG SER A 32 3.816 -3.332 7.995 1.00 0.00 H new ATOM 481 N GLY A 33 2.168 -1.630 3.837 1.00 0.00 N ATOM 482 CA GLY A 33 1.437 -1.731 2.576 1.00 0.00 C ATOM 483 C GLY A 33 1.731 -3.031 1.841 1.00 0.00 C ATOM 484 O GLY A 33 2.804 -3.609 2.011 1.00 0.00 O ATOM 0 H GLY A 33 3.045 -2.151 3.855 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.367 -1.661 2.772 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.700 -0.888 1.938 1.00 0.00 H new ATOM 488 N THR A 34 0.779 -3.500 1.033 1.00 0.00 N ATOM 489 CA THR A 34 0.954 -4.760 0.291 1.00 0.00 C ATOM 490 C THR A 34 0.630 -4.620 -1.201 1.00 0.00 C ATOM 491 O THR A 34 -0.183 -3.777 -1.598 1.00 0.00 O ATOM 492 CB THR A 34 0.062 -5.852 0.894 1.00 0.00 C ATOM 493 OG1 THR A 34 -1.304 -5.463 0.877 1.00 0.00 O ATOM 494 CG2 THR A 34 0.406 -6.202 2.323 1.00 0.00 C ATOM 0 H THR A 34 -0.115 -3.035 0.873 1.00 0.00 H new ATOM 0 HA THR A 34 2.006 -5.031 0.379 1.00 0.00 H new ATOM 0 HB THR A 34 0.239 -6.726 0.267 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.869 -6.257 0.772 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.268 -6.981 2.679 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.434 -6.561 2.372 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.301 -5.317 2.950 1.00 0.00 H new ATOM 502 N CYS A 35 1.260 -5.477 -2.017 1.00 0.00 N ATOM 503 CA CYS A 35 1.040 -5.481 -3.469 1.00 0.00 C ATOM 504 C CYS A 35 -0.021 -6.501 -3.880 1.00 0.00 C ATOM 505 O CYS A 35 0.297 -7.638 -4.231 1.00 0.00 O ATOM 506 CB CYS A 35 2.342 -5.771 -4.219 1.00 0.00 C ATOM 507 SG CYS A 35 3.553 -4.416 -4.160 1.00 0.00 S ATOM 0 H CYS A 35 1.927 -6.178 -1.694 1.00 0.00 H new ATOM 0 HA CYS A 35 0.683 -4.486 -3.736 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.797 -6.669 -3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.107 -5.989 -5.261 1.00 0.00 H new ATOM 512 N HIS A 36 -1.280 -6.079 -3.853 1.00 0.00 N ATOM 513 CA HIS A 36 -2.391 -6.947 -4.239 1.00 0.00 C ATOM 514 C HIS A 36 -2.620 -6.894 -5.748 1.00 0.00 C ATOM 515 O HIS A 36 -2.887 -5.824 -6.305 1.00 0.00 O ATOM 516 CB HIS A 36 -3.661 -6.539 -3.494 1.00 0.00 C ATOM 517 CG HIS A 36 -3.583 -6.780 -2.024 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.622 -8.034 -1.469 1.00 0.00 N ATOM 519 CD2 HIS A 36 -3.426 -5.921 -0.997 1.00 0.00 C ATOM 520 CE1 HIS A 36 -3.497 -7.934 -0.162 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.371 -6.661 0.157 1.00 0.00 N ATOM 0 H HIS A 36 -1.559 -5.140 -3.568 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.138 -7.972 -3.968 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.855 -5.481 -3.672 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.507 -7.092 -3.902 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -3.731 -8.906 -1.987 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.356 -4.846 -1.069 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.498 -8.759 0.534 1.00 0.00 H new ATOM 530 N ASN A 37 -2.498 -8.053 -6.404 1.00 0.00 N ATOM 531 CA ASN A 37 -2.676 -8.156 -7.853 1.00 0.00 C ATOM 532 C ASN A 37 -1.544 -7.404 -8.563 1.00 0.00 C ATOM 533 O ASN A 37 -0.567 -8.010 -8.998 1.00 0.00 O ATOM 534 CB ASN A 37 -4.067 -7.623 -8.242 1.00 0.00 C ATOM 535 CG ASN A 37 -4.386 -7.776 -9.715 1.00 0.00 C ATOM 536 OD1 ASN A 37 -3.754 -7.160 -10.563 1.00 0.00 O ATOM 537 ND2 ASN A 37 -5.374 -8.602 -10.028 1.00 0.00 N ATOM 0 H ASN A 37 -2.275 -8.938 -5.949 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.626 -9.198 -8.168 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.824 -8.148 -7.659 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.131 -6.569 -7.973 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.631 -8.742 -11.005 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.877 -9.097 -9.292 1.00 0.00 H new ATOM 544 N TRP A 38 -1.669 -6.086 -8.620 1.00 0.00 N ATOM 545 CA TRP A 38 -0.650 -5.212 -9.223 1.00 0.00 C ATOM 546 C TRP A 38 -0.781 -3.778 -8.691 1.00 0.00 C ATOM 547 O TRP A 38 -0.412 -2.821 -9.369 1.00 0.00 O ATOM 548 CB TRP A 38 -0.740 -5.198 -10.759 1.00 0.00 C ATOM 549 CG TRP A 38 -0.424 -6.503 -11.418 1.00 0.00 C ATOM 550 CD1 TRP A 38 -1.315 -7.349 -11.992 1.00 0.00 C ATOM 551 CD2 TRP A 38 0.865 -7.114 -11.561 1.00 0.00 C ATOM 552 NE1 TRP A 38 -0.668 -8.448 -12.500 1.00 0.00 N ATOM 553 CE2 TRP A 38 0.673 -8.329 -12.245 1.00 0.00 C ATOM 554 CE3 TRP A 38 2.162 -6.753 -11.183 1.00 0.00 C ATOM 555 CZ2 TRP A 38 1.726 -9.183 -12.559 1.00 0.00 C ATOM 556 CZ3 TRP A 38 3.208 -7.601 -11.494 1.00 0.00 C ATOM 557 CH2 TRP A 38 2.985 -8.804 -12.177 1.00 0.00 C ATOM 0 H TRP A 38 -2.477 -5.584 -8.252 1.00 0.00 H new ATOM 0 HA TRP A 38 0.322 -5.618 -8.942 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.747 -4.896 -11.047 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.058 -4.439 -11.142 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.381 -7.182 -12.042 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.113 -9.226 -12.987 1.00 0.00 H new ATOM 0 HE3 TRP A 38 2.343 -5.827 -10.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.556 -10.111 -13.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.214 -7.332 -11.206 1.00 0.00 H new ATOM 0 HH2 TRP A 38 3.823 -9.445 -12.407 1.00 0.00 H new ATOM 568 N LYS A 39 -1.314 -3.631 -7.476 1.00 0.00 N ATOM 569 CA LYS A 39 -1.496 -2.309 -6.873 1.00 0.00 C ATOM 570 C LYS A 39 -0.950 -2.274 -5.440 1.00 0.00 C ATOM 571 O LYS A 39 -0.323 -3.231 -4.989 1.00 0.00 O ATOM 572 CB LYS A 39 -2.980 -1.937 -6.874 1.00 0.00 C ATOM 573 CG LYS A 39 -3.629 -1.958 -8.248 1.00 0.00 C ATOM 574 CD LYS A 39 -5.123 -1.677 -8.146 1.00 0.00 C ATOM 575 CE LYS A 39 -5.798 -1.674 -9.509 1.00 0.00 C ATOM 576 NZ LYS A 39 -5.282 -0.584 -10.386 1.00 0.00 N ATOM 0 H LYS A 39 -1.626 -4.407 -6.893 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.939 -1.584 -7.467 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.516 -2.626 -6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.093 -0.941 -6.447 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.157 -1.213 -8.889 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.468 -2.929 -8.716 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.591 -2.430 -7.512 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.278 -0.712 -7.663 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.638 -2.637 -9.995 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.874 -1.557 -9.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.879 -0.509 -11.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.302 0.317 -9.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.305 -0.799 -10.669 1.00 0.00 H new ATOM 590 N CYS A 40 -1.190 -1.171 -4.722 1.00 0.00 N ATOM 591 CA CYS A 40 -0.716 -1.035 -3.351 1.00 0.00 C ATOM 592 C CYS A 40 -1.824 -0.670 -2.381 1.00 0.00 C ATOM 593 O CYS A 40 -2.425 0.401 -2.482 1.00 0.00 O ATOM 594 CB CYS A 40 0.377 0.018 -3.263 1.00 0.00 C ATOM 595 SG CYS A 40 2.006 -0.561 -3.815 1.00 0.00 S ATOM 0 H CYS A 40 -1.709 -0.365 -5.071 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.324 -2.012 -3.067 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.086 0.880 -3.864 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.455 0.361 -2.231 1.00 0.00 H new ATOM 600 N PHE A 41 -2.046 -1.544 -1.409 1.00 0.00 N ATOM 601 CA PHE A 41 -3.044 -1.304 -0.377 1.00 0.00 C ATOM 602 C PHE A 41 -2.333 -1.017 0.937 1.00 0.00 C ATOM 603 O PHE A 41 -1.392 -1.725 1.308 1.00 0.00 O ATOM 604 CB PHE A 41 -3.985 -2.503 -0.205 1.00 0.00 C ATOM 605 CG PHE A 41 -4.778 -2.862 -1.432 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.157 -3.056 -2.655 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.151 -3.018 -1.352 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.889 -3.397 -3.774 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.889 -3.358 -2.467 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.258 -3.549 -3.681 1.00 0.00 C ATOM 0 H PHE A 41 -1.546 -2.428 -1.314 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.652 -0.450 -0.678 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.396 -3.369 0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.678 -2.290 0.609 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.086 -2.939 -2.734 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.650 -2.872 -0.406 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.392 -3.545 -4.721 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.960 -3.475 -2.391 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.834 -3.816 -4.555 1.00 0.00 H new ATOM 620 N CYS A 42 -2.766 0.030 1.622 1.00 0.00 N ATOM 621 CA CYS A 42 -2.157 0.422 2.876 1.00 0.00 C ATOM 622 C CYS A 42 -3.090 0.092 4.038 1.00 0.00 C ATOM 623 O CYS A 42 -4.312 0.204 3.911 1.00 0.00 O ATOM 624 CB CYS A 42 -1.859 1.919 2.845 1.00 0.00 C ATOM 625 SG CYS A 42 -0.817 2.448 1.443 1.00 0.00 S ATOM 0 H CYS A 42 -3.541 0.624 1.326 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.226 -0.127 3.015 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.802 2.465 2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.365 2.199 3.776 1.00 0.00 H new ATOM 630 N THR A 43 -2.515 -0.333 5.160 1.00 0.00 N ATOM 631 CA THR A 43 -3.299 -0.706 6.332 1.00 0.00 C ATOM 632 C THR A 43 -3.175 0.326 7.446 1.00 0.00 C ATOM 633 O THR A 43 -2.066 0.663 7.869 1.00 0.00 O ATOM 634 CB THR A 43 -2.825 -2.063 6.855 1.00 0.00 C ATOM 635 OG1 THR A 43 -1.446 -2.024 7.185 1.00 0.00 O ATOM 636 CG2 THR A 43 -3.024 -3.197 5.877 1.00 0.00 C ATOM 0 H THR A 43 -1.507 -0.427 5.281 1.00 0.00 H new ATOM 0 HA THR A 43 -4.345 -0.758 6.029 1.00 0.00 H new ATOM 0 HB THR A 43 -3.441 -2.253 7.734 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.181 -1.100 7.374 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.664 -4.126 6.319 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.084 -3.293 5.643 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.468 -2.991 4.963 1.00 0.00 H new ATOM 644 N GLN A 44 -4.322 0.811 7.928 1.00 0.00 N ATOM 645 CA GLN A 44 -4.354 1.794 9.010 1.00 0.00 C ATOM 646 C GLN A 44 -5.175 1.271 10.190 1.00 0.00 C ATOM 647 O GLN A 44 -6.135 0.513 10.010 1.00 0.00 O ATOM 648 CB GLN A 44 -4.939 3.127 8.518 1.00 0.00 C ATOM 649 CG GLN A 44 -4.909 4.233 9.567 1.00 0.00 C ATOM 650 CD GLN A 44 -5.442 5.560 9.054 1.00 0.00 C ATOM 651 OE1 GLN A 44 -4.942 6.104 8.072 1.00 0.00 O ATOM 652 NE2 GLN A 44 -6.450 6.099 9.727 1.00 0.00 N ATOM 0 H GLN A 44 -5.242 0.537 7.584 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.329 1.962 9.341 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.383 3.456 7.640 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.970 2.967 8.201 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.497 3.922 10.430 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.884 4.370 9.912 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.838 5.616 10.537 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.837 6.996 9.434 1.00 0.00 H new ATOM 661 N ASN A 45 -4.796 1.690 11.396 1.00 0.00 N ATOM 662 CA ASN A 45 -5.491 1.284 12.612 1.00 0.00 C ATOM 663 C ASN A 45 -6.867 1.953 12.687 1.00 0.00 C ATOM 664 O ASN A 45 -6.979 3.169 12.521 1.00 0.00 O ATOM 665 CB ASN A 45 -4.647 1.653 13.838 1.00 0.00 C ATOM 666 CG ASN A 45 -3.271 1.008 13.815 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.144 -0.212 13.778 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.228 1.828 13.833 1.00 0.00 N ATOM 0 H ASN A 45 -4.006 2.315 11.555 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.636 0.204 12.596 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.536 2.736 13.885 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.173 1.347 14.742 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.281 1.449 13.816 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.373 2.837 13.864 1.00 0.00 H new ATOM 675 N CYS A 46 -7.909 1.155 12.920 1.00 0.00 N ATOM 676 CA CYS A 46 -9.276 1.675 13.001 1.00 0.00 C ATOM 677 C CYS A 46 -10.171 0.767 13.845 1.00 0.00 C ATOM 678 O CYS A 46 -11.051 1.305 14.548 1.00 0.00 O ATOM 679 CB CYS A 46 -9.867 1.832 11.597 1.00 0.00 C ATOM 680 SG CYS A 46 -9.956 0.281 10.647 1.00 0.00 S ATOM 681 OXT CYS A 46 -9.987 -0.470 13.797 1.00 0.00 O ATOM 0 H CYS A 46 -7.834 0.147 13.056 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.232 2.651 13.485 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.870 2.251 11.682 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.267 2.552 11.041 1.00 0.00 H new