USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 326 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 37 ASN : amide:sc= 0.273 K(o=-2.4,f=-5.9!) USER MOD Set 1.2: A 39 LYS NZ :NH3+ -152:sc= -2.67! (180deg=-2.95!) USER MOD Set 2.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 19 SER OG : rot 85:sc= 0.176 USER MOD Set 3.1: A 9 THR OG1 : rot 114:sc= -0.094 USER MOD Set 3.2: A 23 HIS :FLIP no HD1:sc= -15.4! C(o=-19!,f=-17!) USER MOD Set 3.3: A 27 LYS NZ :NH3+ -176:sc= -1.24! (180deg=-2.68!) USER MOD Single : A 1 LYS N :NH3+ -125:sc= 0.0772 (180deg=-0.215) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= -0.0132 (180deg=-0.139) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.287 K(o=-0.29,f=-0.86) USER MOD Single : A 10 TYR OH : rot 30:sc= -0.016 USER MOD Single : A 17 ASN : amide:sc= 0.215 K(o=0.21,f=-3.3!) USER MOD Single : A 25 LYS NZ :NH3+ 170:sc=-0.00843 (180deg=-0.113) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.087 F(o=-0.65,f=-0.087) USER MOD Single : A 29 HIS : no HD1:sc= -0.0459 X(o=-0.046,f=-0.046) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0932 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.29 USER MOD Single : A 36 HIS :FLIP no HE2:sc= -0.743 F(o=-4.1!,f=-0.74) USER MOD Single : A 43 THR OG1 : rot -74:sc= 0.301 USER MOD Single : A 44 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.434 -5.516 13.957 1.00 0.00 N ATOM 2 CA LYS A 1 -10.069 -5.575 12.511 1.00 0.00 C ATOM 3 C LYS A 1 -9.349 -4.296 12.071 1.00 0.00 C ATOM 4 O LYS A 1 -9.141 -3.391 12.876 1.00 0.00 O ATOM 5 CB LYS A 1 -11.349 -5.779 11.683 1.00 0.00 C ATOM 6 CG LYS A 1 -12.064 -7.098 11.953 1.00 0.00 C ATOM 7 CD LYS A 1 -13.328 -7.222 11.111 1.00 0.00 C ATOM 8 CE LYS A 1 -14.048 -8.544 11.348 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.217 -9.719 10.950 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.043 -6.345 14.448 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.044 -4.649 14.378 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.469 -5.513 14.054 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.386 -6.409 12.350 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.036 -4.958 11.888 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.096 -5.726 10.624 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.394 -7.929 11.733 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.320 -7.166 13.010 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.001 -6.397 11.344 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.070 -7.134 10.056 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.312 -8.628 12.402 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.981 -8.554 10.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.805 -10.577 10.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.832 -9.565 9.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.434 -9.835 11.625 1.00 0.00 H new ATOM 25 N THR A 2 -8.973 -4.233 10.793 1.00 0.00 N ATOM 26 CA THR A 2 -8.278 -3.064 10.244 1.00 0.00 C ATOM 27 C THR A 2 -8.834 -2.699 8.868 1.00 0.00 C ATOM 28 O THR A 2 -9.544 -3.492 8.245 1.00 0.00 O ATOM 29 CB THR A 2 -6.772 -3.324 10.143 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.509 -4.445 9.319 1.00 0.00 O ATOM 31 CG2 THR A 2 -6.112 -3.579 11.479 1.00 0.00 C ATOM 0 H THR A 2 -9.138 -4.978 10.116 1.00 0.00 H new ATOM 0 HA THR A 2 -8.445 -2.228 10.924 1.00 0.00 H new ATOM 0 HB THR A 2 -6.355 -2.411 9.718 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.542 -4.593 9.266 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.047 -3.755 11.331 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.250 -2.712 12.124 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.563 -4.454 11.946 1.00 0.00 H new ATOM 39 N CYS A 3 -8.515 -1.493 8.398 1.00 0.00 N ATOM 40 CA CYS A 3 -8.998 -1.030 7.096 1.00 0.00 C ATOM 41 C CYS A 3 -7.850 -0.801 6.115 1.00 0.00 C ATOM 42 O CYS A 3 -6.862 -0.137 6.442 1.00 0.00 O ATOM 43 CB CYS A 3 -9.810 0.259 7.254 1.00 0.00 C ATOM 44 SG CYS A 3 -11.335 0.064 8.232 1.00 0.00 S ATOM 0 H CYS A 3 -7.928 -0.823 8.895 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.638 -1.813 6.690 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.183 1.015 7.726 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.071 0.634 6.265 1.00 0.00 H new ATOM 49 N GLU A 4 -8.001 -1.345 4.907 1.00 0.00 N ATOM 50 CA GLU A 4 -6.994 -1.199 3.856 1.00 0.00 C ATOM 51 C GLU A 4 -7.562 -0.462 2.647 1.00 0.00 C ATOM 52 O GLU A 4 -8.698 -0.709 2.230 1.00 0.00 O ATOM 53 CB GLU A 4 -6.466 -2.561 3.398 1.00 0.00 C ATOM 54 CG GLU A 4 -5.711 -3.333 4.466 1.00 0.00 C ATOM 55 CD GLU A 4 -5.119 -4.622 3.930 1.00 0.00 C ATOM 56 OE1 GLU A 4 -4.264 -4.549 3.016 1.00 0.00 O ATOM 57 OE2 GLU A 4 -5.517 -5.700 4.414 1.00 0.00 O ATOM 0 H GLU A 4 -8.816 -1.894 4.631 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.175 -0.620 4.283 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.305 -3.166 3.055 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.809 -2.413 2.541 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.913 -2.708 4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.385 -3.560 5.292 1.00 0.00 H new ATOM 64 N HIS A 5 -6.756 0.429 2.078 1.00 0.00 N ATOM 65 CA HIS A 5 -7.166 1.195 0.902 1.00 0.00 C ATOM 66 C HIS A 5 -5.990 1.452 -0.037 1.00 0.00 C ATOM 67 O HIS A 5 -4.836 1.554 0.399 1.00 0.00 O ATOM 68 CB HIS A 5 -7.806 2.526 1.314 1.00 0.00 C ATOM 69 CG HIS A 5 -9.058 2.361 2.116 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.161 1.676 1.654 1.00 0.00 N ATOM 71 CD2 HIS A 5 -9.378 2.792 3.357 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.106 1.691 2.577 1.00 0.00 C ATOM 73 NE2 HIS A 5 -10.656 2.361 3.619 1.00 0.00 N ATOM 0 H HIS A 5 -5.815 0.640 2.411 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.905 0.597 0.368 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -7.085 3.103 1.894 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.031 3.105 0.418 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.747 3.367 4.018 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.080 1.233 2.492 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.173 2.532 4.481 1.00 0.00 H new ATOM 82 N LEU A 6 -6.301 1.559 -1.328 1.00 0.00 N ATOM 83 CA LEU A 6 -5.297 1.813 -2.356 1.00 0.00 C ATOM 84 C LEU A 6 -5.053 3.317 -2.488 1.00 0.00 C ATOM 85 O LEU A 6 -5.997 4.105 -2.561 1.00 0.00 O ATOM 86 CB LEU A 6 -5.763 1.200 -3.686 1.00 0.00 C ATOM 87 CG LEU A 6 -4.830 1.376 -4.888 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.255 0.454 -6.015 1.00 0.00 C ATOM 89 CD2 LEU A 6 -4.846 2.810 -5.378 1.00 0.00 C ATOM 0 H LEU A 6 -7.251 1.472 -1.688 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.353 1.347 -2.075 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.922 0.133 -3.532 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.731 1.633 -3.940 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.818 1.125 -4.571 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.586 0.586 -6.865 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.210 -0.581 -5.675 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.275 0.693 -6.316 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.176 2.910 -6.232 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.858 3.081 -5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.515 3.472 -4.578 1.00 0.00 H new ATOM 101 N ALA A 7 -3.782 3.709 -2.505 1.00 0.00 N ATOM 102 CA ALA A 7 -3.416 5.120 -2.614 1.00 0.00 C ATOM 103 C ALA A 7 -3.357 5.573 -4.077 1.00 0.00 C ATOM 104 O ALA A 7 -2.554 5.063 -4.864 1.00 0.00 O ATOM 105 CB ALA A 7 -2.086 5.366 -1.913 1.00 0.00 C ATOM 0 H ALA A 7 -2.988 3.071 -2.445 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.188 5.713 -2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.819 6.419 -1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.175 5.098 -0.860 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.311 4.757 -2.378 1.00 0.00 H new ATOM 111 N ASP A 8 -4.214 6.533 -4.432 1.00 0.00 N ATOM 112 CA ASP A 8 -4.275 7.058 -5.799 1.00 0.00 C ATOM 113 C ASP A 8 -3.133 8.042 -6.081 1.00 0.00 C ATOM 114 O ASP A 8 -3.351 9.201 -6.440 1.00 0.00 O ATOM 115 CB ASP A 8 -5.641 7.707 -6.044 1.00 0.00 C ATOM 116 CG ASP A 8 -6.776 6.705 -5.968 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.774 5.742 -6.765 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.662 6.882 -5.109 1.00 0.00 O ATOM 0 H ASP A 8 -4.878 6.964 -3.789 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.151 6.226 -6.492 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.804 8.494 -5.308 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.644 8.183 -7.025 1.00 0.00 H new ATOM 123 N THR A 9 -1.912 7.546 -5.928 1.00 0.00 N ATOM 124 CA THR A 9 -0.695 8.332 -6.172 1.00 0.00 C ATOM 125 C THR A 9 0.409 7.442 -6.758 1.00 0.00 C ATOM 126 O THR A 9 1.075 7.820 -7.721 1.00 0.00 O ATOM 127 CB THR A 9 -0.226 9.036 -4.888 1.00 0.00 C ATOM 128 OG1 THR A 9 -0.182 8.136 -3.792 1.00 0.00 O ATOM 129 CG2 THR A 9 -1.104 10.199 -4.480 1.00 0.00 C ATOM 0 H THR A 9 -1.730 6.587 -5.631 1.00 0.00 H new ATOM 0 HA THR A 9 -0.926 9.107 -6.902 1.00 0.00 H new ATOM 0 HB THR A 9 0.768 9.413 -5.129 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.747 8.015 -3.505 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.713 10.647 -3.567 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.113 10.945 -5.275 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.119 9.844 -4.304 1.00 0.00 H new ATOM 137 N TYR A 10 0.561 6.240 -6.198 1.00 0.00 N ATOM 138 CA TYR A 10 1.539 5.263 -6.686 1.00 0.00 C ATOM 139 C TYR A 10 0.813 3.997 -7.143 1.00 0.00 C ATOM 140 O TYR A 10 0.267 3.256 -6.315 1.00 0.00 O ATOM 141 CB TYR A 10 2.553 4.911 -5.598 1.00 0.00 C ATOM 142 CG TYR A 10 3.491 3.788 -5.983 1.00 0.00 C ATOM 143 CD1 TYR A 10 4.303 3.883 -7.104 1.00 0.00 C ATOM 144 CD2 TYR A 10 3.563 2.631 -5.218 1.00 0.00 C ATOM 145 CE1 TYR A 10 5.160 2.853 -7.451 1.00 0.00 C ATOM 146 CE2 TYR A 10 4.418 1.599 -5.557 1.00 0.00 C ATOM 147 CZ TYR A 10 5.213 1.716 -6.673 1.00 0.00 C ATOM 148 OH TYR A 10 6.063 0.689 -7.016 1.00 0.00 O ATOM 0 H TYR A 10 0.015 5.917 -5.399 1.00 0.00 H new ATOM 0 HA TYR A 10 2.077 5.704 -7.525 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.140 5.798 -5.360 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.017 4.631 -4.691 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.266 4.773 -7.714 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.939 2.536 -4.342 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.785 2.940 -8.328 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.461 0.707 -4.950 1.00 0.00 H new ATOM 0 HH TYR A 10 6.847 1.053 -7.478 1.00 0.00 H new ATOM 158 N ARG A 11 0.786 3.765 -8.458 1.00 0.00 N ATOM 159 CA ARG A 11 0.097 2.596 -9.006 1.00 0.00 C ATOM 160 C ARG A 11 0.774 2.072 -10.279 1.00 0.00 C ATOM 161 O ARG A 11 0.742 2.720 -11.327 1.00 0.00 O ATOM 162 CB ARG A 11 -1.368 2.952 -9.282 1.00 0.00 C ATOM 163 CG ARG A 11 -2.109 3.443 -8.042 1.00 0.00 C ATOM 164 CD ARG A 11 -3.557 3.804 -8.350 1.00 0.00 C ATOM 165 NE ARG A 11 -3.662 4.865 -9.361 1.00 0.00 N ATOM 166 CZ ARG A 11 -4.810 5.384 -9.786 1.00 0.00 C ATOM 167 NH1 ARG A 11 -5.954 5.001 -9.256 1.00 0.00 N ATOM 168 NH2 ARG A 11 -4.808 6.305 -10.730 1.00 0.00 N ATOM 0 H ARG A 11 1.228 4.364 -9.155 1.00 0.00 H new ATOM 0 HA ARG A 11 0.148 1.795 -8.268 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.409 3.723 -10.052 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.880 2.076 -9.680 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.083 2.670 -7.274 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.597 4.314 -7.634 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.084 2.917 -8.701 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.052 4.127 -7.434 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.797 5.227 -9.763 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.963 4.301 -8.514 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.830 5.404 -9.588 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.926 6.619 -11.134 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.689 6.703 -11.056 1.00 0.00 H new ATOM 182 N GLY A 12 1.377 0.887 -10.172 1.00 0.00 N ATOM 183 CA GLY A 12 2.052 0.268 -11.308 1.00 0.00 C ATOM 184 C GLY A 12 2.260 -1.225 -11.108 1.00 0.00 C ATOM 185 O GLY A 12 1.502 -1.871 -10.380 1.00 0.00 O ATOM 0 H GLY A 12 1.410 0.340 -9.312 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.465 0.434 -12.212 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.017 0.750 -11.462 1.00 0.00 H new ATOM 189 N VAL A 13 3.290 -1.773 -11.745 1.00 0.00 N ATOM 190 CA VAL A 13 3.596 -3.198 -11.622 1.00 0.00 C ATOM 191 C VAL A 13 4.548 -3.446 -10.451 1.00 0.00 C ATOM 192 O VAL A 13 5.718 -3.069 -10.507 1.00 0.00 O ATOM 193 CB VAL A 13 4.233 -3.758 -12.914 1.00 0.00 C ATOM 194 CG1 VAL A 13 4.453 -5.259 -12.799 1.00 0.00 C ATOM 195 CG2 VAL A 13 3.377 -3.431 -14.129 1.00 0.00 C ATOM 0 H VAL A 13 3.927 -1.255 -12.351 1.00 0.00 H new ATOM 0 HA VAL A 13 2.652 -3.713 -11.445 1.00 0.00 H new ATOM 0 HB VAL A 13 5.203 -3.279 -13.046 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.902 -5.632 -13.719 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.118 -5.466 -11.961 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.497 -5.755 -12.635 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.847 -3.836 -15.025 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.388 -3.873 -14.007 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.282 -2.350 -14.227 1.00 0.00 H new ATOM 205 N CYS A 14 4.045 -4.080 -9.387 1.00 0.00 N ATOM 206 CA CYS A 14 4.876 -4.368 -8.208 1.00 0.00 C ATOM 207 C CYS A 14 5.464 -5.776 -8.256 1.00 0.00 C ATOM 208 O CYS A 14 4.780 -6.734 -8.615 1.00 0.00 O ATOM 209 CB CYS A 14 4.083 -4.206 -6.908 1.00 0.00 C ATOM 210 SG CYS A 14 5.035 -4.666 -5.419 1.00 0.00 S ATOM 0 H CYS A 14 3.080 -4.401 -9.315 1.00 0.00 H new ATOM 0 HA CYS A 14 5.690 -3.644 -8.227 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.757 -3.170 -6.816 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.184 -4.820 -6.960 1.00 0.00 H new ATOM 215 N PHE A 15 6.735 -5.887 -7.869 1.00 0.00 N ATOM 216 CA PHE A 15 7.436 -7.172 -7.840 1.00 0.00 C ATOM 217 C PHE A 15 7.841 -7.549 -6.411 1.00 0.00 C ATOM 218 O PHE A 15 7.695 -8.703 -6.001 1.00 0.00 O ATOM 219 CB PHE A 15 8.686 -7.134 -8.733 1.00 0.00 C ATOM 220 CG PHE A 15 8.405 -6.836 -10.182 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.888 -5.609 -10.574 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.677 -7.783 -11.156 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.645 -5.337 -11.907 1.00 0.00 C ATOM 224 CE2 PHE A 15 8.437 -7.515 -12.490 1.00 0.00 C ATOM 225 CZ PHE A 15 7.919 -6.291 -12.866 1.00 0.00 C ATOM 0 H PHE A 15 7.304 -5.096 -7.569 1.00 0.00 H new ATOM 0 HA PHE A 15 6.748 -7.926 -8.221 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.372 -6.380 -8.346 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.196 -8.095 -8.664 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.673 -4.858 -9.828 1.00 0.00 H new ATOM 0 HD2 PHE A 15 9.082 -8.742 -10.869 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.241 -4.379 -12.198 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.654 -8.262 -13.239 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.729 -6.081 -13.908 1.00 0.00 H new ATOM 235 N THR A 16 8.354 -6.572 -5.657 1.00 0.00 N ATOM 236 CA THR A 16 8.783 -6.806 -4.277 1.00 0.00 C ATOM 237 C THR A 16 7.909 -6.031 -3.290 1.00 0.00 C ATOM 238 O THR A 16 7.438 -4.929 -3.585 1.00 0.00 O ATOM 239 CB THR A 16 10.255 -6.412 -4.099 1.00 0.00 C ATOM 240 OG1 THR A 16 10.440 -5.027 -4.335 1.00 0.00 O ATOM 241 CG2 THR A 16 11.188 -7.153 -5.031 1.00 0.00 C ATOM 0 H THR A 16 8.482 -5.613 -5.980 1.00 0.00 H new ATOM 0 HA THR A 16 8.674 -7.870 -4.068 1.00 0.00 H new ATOM 0 HB THR A 16 10.498 -6.676 -3.070 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.385 -4.798 -4.214 1.00 0.00 H new ATOM 0 HG21 THR A 16 12.213 -6.828 -4.854 1.00 0.00 H new ATOM 0 HG22 THR A 16 11.110 -8.225 -4.847 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.914 -6.941 -6.064 1.00 0.00 H new ATOM 249 N ASN A 17 7.695 -6.622 -2.113 1.00 0.00 N ATOM 250 CA ASN A 17 6.876 -6.015 -1.059 1.00 0.00 C ATOM 251 C ASN A 17 7.288 -4.559 -0.771 1.00 0.00 C ATOM 252 O ASN A 17 6.444 -3.722 -0.439 1.00 0.00 O ATOM 253 CB ASN A 17 6.985 -6.859 0.218 1.00 0.00 C ATOM 254 CG ASN A 17 6.547 -8.302 0.016 1.00 0.00 C ATOM 255 OD1 ASN A 17 7.131 -9.032 -0.783 1.00 0.00 O ATOM 256 ND2 ASN A 17 5.519 -8.724 0.740 1.00 0.00 N ATOM 0 H ASN A 17 8.083 -7.532 -1.863 1.00 0.00 H new ATOM 0 HA ASN A 17 5.843 -5.993 -1.405 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.017 -6.844 0.570 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.375 -6.406 1.000 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.188 -9.684 0.644 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.060 -8.089 1.393 1.00 0.00 H new ATOM 263 N ALA A 18 8.587 -4.271 -0.900 1.00 0.00 N ATOM 264 CA ALA A 18 9.129 -2.927 -0.654 1.00 0.00 C ATOM 265 C ALA A 18 8.482 -1.844 -1.531 1.00 0.00 C ATOM 266 O ALA A 18 8.475 -0.666 -1.158 1.00 0.00 O ATOM 267 CB ALA A 18 10.638 -2.936 -0.868 1.00 0.00 C ATOM 0 H ALA A 18 9.290 -4.957 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 18 8.893 -2.674 0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.037 -1.938 -0.685 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.099 -3.643 -0.179 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.858 -3.233 -1.893 1.00 0.00 H new ATOM 273 N SER A 19 7.960 -2.235 -2.699 1.00 0.00 N ATOM 274 CA SER A 19 7.335 -1.283 -3.631 1.00 0.00 C ATOM 275 C SER A 19 6.228 -0.454 -2.962 1.00 0.00 C ATOM 276 O SER A 19 6.244 0.778 -3.026 1.00 0.00 O ATOM 277 CB SER A 19 6.780 -2.031 -4.853 1.00 0.00 C ATOM 278 OG SER A 19 7.816 -2.684 -5.578 1.00 0.00 O ATOM 0 H SER A 19 7.957 -3.202 -3.023 1.00 0.00 H new ATOM 0 HA SER A 19 8.108 -0.584 -3.953 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.043 -2.765 -4.528 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.263 -1.329 -5.507 1.00 0.00 H new ATOM 0 HG SER A 19 7.998 -3.558 -5.174 1.00 0.00 H new ATOM 284 N CYS A 20 5.273 -1.135 -2.320 1.00 0.00 N ATOM 285 CA CYS A 20 4.156 -0.468 -1.638 1.00 0.00 C ATOM 286 C CYS A 20 4.570 0.085 -0.289 1.00 0.00 C ATOM 287 O CYS A 20 4.145 1.174 0.098 1.00 0.00 O ATOM 288 CB CYS A 20 3.005 -1.447 -1.455 1.00 0.00 C ATOM 289 SG CYS A 20 2.266 -2.001 -3.029 1.00 0.00 S ATOM 0 H CYS A 20 5.251 -2.153 -2.258 1.00 0.00 H new ATOM 0 HA CYS A 20 3.839 0.368 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.362 -2.317 -0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.233 -0.978 -0.845 1.00 0.00 H new ATOM 294 N ASP A 21 5.393 -0.674 0.429 1.00 0.00 N ATOM 295 CA ASP A 21 5.869 -0.255 1.743 1.00 0.00 C ATOM 296 C ASP A 21 6.381 1.184 1.662 1.00 0.00 C ATOM 297 O ASP A 21 5.849 2.085 2.321 1.00 0.00 O ATOM 298 CB ASP A 21 6.979 -1.193 2.222 1.00 0.00 C ATOM 299 CG ASP A 21 7.362 -0.950 3.668 1.00 0.00 C ATOM 300 OD1 ASP A 21 6.506 -1.177 4.552 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.512 -0.527 3.915 1.00 0.00 O ATOM 0 H ASP A 21 5.744 -1.582 0.123 1.00 0.00 H new ATOM 0 HA ASP A 21 5.048 -0.300 2.459 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.652 -2.226 2.105 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.858 -1.063 1.590 1.00 0.00 H new ATOM 306 N ASP A 22 7.388 1.392 0.806 1.00 0.00 N ATOM 307 CA ASP A 22 7.954 2.724 0.582 1.00 0.00 C ATOM 308 C ASP A 22 6.819 3.698 0.273 1.00 0.00 C ATOM 309 O ASP A 22 6.698 4.760 0.889 1.00 0.00 O ATOM 310 CB ASP A 22 8.941 2.684 -0.590 1.00 0.00 C ATOM 311 CG ASP A 22 9.738 3.967 -0.730 1.00 0.00 C ATOM 312 OD1 ASP A 22 10.552 4.264 0.169 1.00 0.00 O ATOM 313 OD2 ASP A 22 9.527 4.687 -1.726 1.00 0.00 O ATOM 0 H ASP A 22 7.827 0.653 0.257 1.00 0.00 H new ATOM 0 HA ASP A 22 8.487 3.051 1.475 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.627 1.848 -0.453 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.394 2.499 -1.514 1.00 0.00 H new ATOM 318 N HIS A 23 5.964 3.292 -0.671 1.00 0.00 N ATOM 319 CA HIS A 23 4.796 4.077 -1.065 1.00 0.00 C ATOM 320 C HIS A 23 3.976 4.467 0.153 1.00 0.00 C ATOM 321 O HIS A 23 3.823 5.645 0.452 1.00 0.00 O ATOM 322 CB HIS A 23 3.941 3.262 -2.035 1.00 0.00 C ATOM 323 CG HIS A 23 2.590 3.840 -2.323 1.00 0.00 C ATOM 324 ND1 HIS A 23 1.381 3.243 -2.384 1.00 0.00 N flip ATOM 325 CD2 HIS A 23 2.377 5.154 -2.657 1.00 0.00 C flip ATOM 326 CE1 HIS A 23 0.468 4.192 -2.758 1.00 0.00 C flip ATOM 327 NE2 HIS A 23 1.094 5.336 -2.913 1.00 0.00 N flip ATOM 0 H HIS A 23 6.064 2.414 -1.180 1.00 0.00 H new ATOM 0 HA HIS A 23 5.133 4.990 -1.555 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.483 3.157 -2.975 1.00 0.00 H new ATOM 0 HB3 HIS A 23 3.812 2.259 -1.628 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.138 5.919 -2.703 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.590 4.027 -2.902 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.661 6.218 -3.186 1.00 0.00 H new ATOM 336 N CYS A 24 3.465 3.471 0.856 1.00 0.00 N ATOM 337 CA CYS A 24 2.669 3.714 2.055 1.00 0.00 C ATOM 338 C CYS A 24 3.439 4.547 3.077 1.00 0.00 C ATOM 339 O CYS A 24 2.865 5.422 3.717 1.00 0.00 O ATOM 340 CB CYS A 24 2.213 2.393 2.670 1.00 0.00 C ATOM 341 SG CYS A 24 0.878 1.578 1.737 1.00 0.00 S ATOM 0 H CYS A 24 3.585 2.486 0.621 1.00 0.00 H new ATOM 0 HA CYS A 24 1.788 4.284 1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.066 1.717 2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.874 2.574 3.690 1.00 0.00 H new ATOM 346 N LYS A 25 4.737 4.282 3.216 1.00 0.00 N ATOM 347 CA LYS A 25 5.574 5.023 4.160 1.00 0.00 C ATOM 348 C LYS A 25 5.728 6.495 3.744 1.00 0.00 C ATOM 349 O LYS A 25 5.697 7.391 4.590 1.00 0.00 O ATOM 350 CB LYS A 25 6.947 4.350 4.268 1.00 0.00 C ATOM 351 CG LYS A 25 7.857 4.963 5.321 1.00 0.00 C ATOM 352 CD LYS A 25 9.196 4.238 5.381 1.00 0.00 C ATOM 353 CE LYS A 25 10.119 4.836 6.432 1.00 0.00 C ATOM 354 NZ LYS A 25 9.580 4.658 7.813 1.00 0.00 N ATOM 0 H LYS A 25 5.231 3.562 2.689 1.00 0.00 H new ATOM 0 HA LYS A 25 5.086 5.009 5.134 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.805 3.294 4.496 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.443 4.403 3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.021 6.017 5.095 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.372 4.918 6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.028 3.184 5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.679 4.286 4.405 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.100 4.367 6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.258 5.898 6.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.308 4.923 8.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.744 5.263 7.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.312 3.663 7.956 1.00 0.00 H new ATOM 368 N ASN A 26 5.915 6.723 2.442 1.00 0.00 N ATOM 369 CA ASN A 26 6.102 8.073 1.895 1.00 0.00 C ATOM 370 C ASN A 26 4.786 8.756 1.482 1.00 0.00 C ATOM 371 O ASN A 26 4.697 9.982 1.503 1.00 0.00 O ATOM 372 CB ASN A 26 7.050 7.996 0.696 1.00 0.00 C ATOM 373 CG ASN A 26 8.454 7.643 1.086 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.970 6.625 0.459 1.00 0.00 O flip ATOM 375 ND2 ASN A 26 9.078 8.305 1.912 1.00 0.00 N flip ATOM 0 H ASN A 26 5.941 5.984 1.740 1.00 0.00 H new ATOM 0 HA ASN A 26 6.526 8.688 2.689 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.676 7.254 -0.009 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.052 8.955 0.178 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.629 9.094 2.377 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.045 8.065 2.133 1.00 0.00 H new ATOM 382 N LYS A 27 3.780 7.971 1.098 1.00 0.00 N ATOM 383 CA LYS A 27 2.484 8.515 0.671 1.00 0.00 C ATOM 384 C LYS A 27 1.623 8.861 1.883 1.00 0.00 C ATOM 385 O LYS A 27 1.177 9.996 2.038 1.00 0.00 O ATOM 386 CB LYS A 27 1.757 7.493 -0.227 1.00 0.00 C ATOM 387 CG LYS A 27 0.542 8.038 -0.981 1.00 0.00 C ATOM 388 CD LYS A 27 -0.607 8.446 -0.060 1.00 0.00 C ATOM 389 CE LYS A 27 -1.633 9.315 -0.784 1.00 0.00 C ATOM 390 NZ LYS A 27 -2.255 8.622 -1.951 1.00 0.00 N ATOM 0 H LYS A 27 3.835 6.953 1.073 1.00 0.00 H new ATOM 0 HA LYS A 27 2.657 9.428 0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.469 7.100 -0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.435 6.654 0.391 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.847 8.900 -1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.187 7.281 -1.680 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.096 7.553 0.328 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.210 8.990 0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.414 9.608 -0.083 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.151 10.231 -1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.892 9.279 -2.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.510 8.305 -2.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.797 7.799 -1.618 1.00 0.00 H new ATOM 404 N ALA A 28 1.400 7.868 2.738 1.00 0.00 N ATOM 405 CA ALA A 28 0.601 8.045 3.939 1.00 0.00 C ATOM 406 C ALA A 28 1.225 7.278 5.100 1.00 0.00 C ATOM 407 O ALA A 28 0.933 6.104 5.293 1.00 0.00 O ATOM 408 CB ALA A 28 -0.832 7.595 3.688 1.00 0.00 C ATOM 0 H ALA A 28 1.767 6.924 2.616 1.00 0.00 H new ATOM 0 HA ALA A 28 0.580 9.102 4.203 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.421 7.732 4.595 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.264 8.188 2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.839 6.542 3.407 1.00 0.00 H new ATOM 414 N HIS A 29 2.118 7.968 5.818 1.00 0.00 N ATOM 415 CA HIS A 29 2.882 7.439 6.963 1.00 0.00 C ATOM 416 C HIS A 29 2.067 6.510 7.878 1.00 0.00 C ATOM 417 O HIS A 29 1.747 6.844 9.022 1.00 0.00 O ATOM 418 CB HIS A 29 3.455 8.614 7.775 1.00 0.00 C ATOM 419 CG HIS A 29 4.385 8.208 8.881 1.00 0.00 C ATOM 420 ND1 HIS A 29 5.571 7.544 8.659 1.00 0.00 N ATOM 421 CD2 HIS A 29 4.306 8.394 10.221 1.00 0.00 C ATOM 422 CE1 HIS A 29 6.183 7.337 9.813 1.00 0.00 C ATOM 423 NE2 HIS A 29 5.436 7.843 10.777 1.00 0.00 N ATOM 0 H HIS A 29 2.339 8.943 5.615 1.00 0.00 H new ATOM 0 HA HIS A 29 3.683 6.825 6.552 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.986 9.283 7.098 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.628 9.182 8.202 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.504 8.884 10.753 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.132 6.839 9.944 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.661 7.828 11.772 1.00 0.00 H new ATOM 432 N LEU A 30 1.757 5.341 7.355 1.00 0.00 N ATOM 433 CA LEU A 30 1.007 4.322 8.090 1.00 0.00 C ATOM 434 C LEU A 30 1.943 3.215 8.593 1.00 0.00 C ATOM 435 O LEU A 30 3.167 3.330 8.492 1.00 0.00 O ATOM 436 CB LEU A 30 -0.121 3.735 7.222 1.00 0.00 C ATOM 437 CG LEU A 30 -1.472 4.468 7.285 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.043 4.427 8.693 1.00 0.00 C ATOM 439 CD2 LEU A 30 -1.348 5.907 6.814 1.00 0.00 C ATOM 0 H LEU A 30 2.015 5.063 6.408 1.00 0.00 H new ATOM 0 HA LEU A 30 0.549 4.799 8.957 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.215 3.722 6.185 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.279 2.698 7.519 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.155 3.949 6.612 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.998 4.951 8.714 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.192 3.390 8.995 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.349 4.910 9.381 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.321 6.394 6.872 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.638 6.438 7.449 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.995 5.923 5.783 1.00 0.00 H new ATOM 451 N ILE A 31 1.362 2.155 9.160 1.00 0.00 N ATOM 452 CA ILE A 31 2.141 1.045 9.707 1.00 0.00 C ATOM 453 C ILE A 31 2.870 0.220 8.639 1.00 0.00 C ATOM 454 O ILE A 31 4.056 -0.069 8.797 1.00 0.00 O ATOM 455 CB ILE A 31 1.270 0.124 10.586 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.054 -0.374 9.808 1.00 0.00 C ATOM 457 CG2 ILE A 31 0.847 0.853 11.853 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.824 -1.336 10.584 1.00 0.00 C ATOM 0 H ILE A 31 0.352 2.043 9.252 1.00 0.00 H new ATOM 0 HA ILE A 31 2.909 1.509 10.325 1.00 0.00 H new ATOM 0 HB ILE A 31 1.861 -0.746 10.872 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.546 0.484 9.503 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.395 -0.864 8.896 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.233 0.192 12.465 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.733 1.149 12.415 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.272 1.740 11.588 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.665 -1.643 9.963 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.242 -2.213 10.866 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.197 -0.844 11.482 1.00 0.00 H new ATOM 470 N SER A 32 2.179 -0.171 7.566 1.00 0.00 N ATOM 471 CA SER A 32 2.814 -0.974 6.512 1.00 0.00 C ATOM 472 C SER A 32 2.020 -0.939 5.203 1.00 0.00 C ATOM 473 O SER A 32 0.830 -0.601 5.195 1.00 0.00 O ATOM 474 CB SER A 32 2.978 -2.423 6.983 1.00 0.00 C ATOM 475 OG SER A 32 3.594 -3.220 5.982 1.00 0.00 O ATOM 0 H SER A 32 1.197 0.049 7.402 1.00 0.00 H new ATOM 0 HA SER A 32 3.793 -0.537 6.315 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.579 -2.447 7.892 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.003 -2.839 7.234 1.00 0.00 H new ATOM 0 HG SER A 32 3.689 -4.139 6.308 1.00 0.00 H new ATOM 481 N GLY A 33 2.687 -1.301 4.100 1.00 0.00 N ATOM 482 CA GLY A 33 2.045 -1.319 2.786 1.00 0.00 C ATOM 483 C GLY A 33 2.474 -2.511 1.937 1.00 0.00 C ATOM 484 O GLY A 33 3.658 -2.677 1.645 1.00 0.00 O ATOM 0 H GLY A 33 3.667 -1.584 4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.963 -1.341 2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.284 -0.397 2.257 1.00 0.00 H new ATOM 488 N THR A 34 1.508 -3.337 1.533 1.00 0.00 N ATOM 489 CA THR A 34 1.796 -4.522 0.710 1.00 0.00 C ATOM 490 C THR A 34 1.266 -4.369 -0.718 1.00 0.00 C ATOM 491 O THR A 34 0.469 -3.474 -1.011 1.00 0.00 O ATOM 492 CB THR A 34 1.222 -5.792 1.356 1.00 0.00 C ATOM 493 OG1 THR A 34 1.452 -6.923 0.523 1.00 0.00 O ATOM 494 CG2 THR A 34 -0.265 -5.718 1.645 1.00 0.00 C ATOM 0 H THR A 34 0.521 -3.212 1.759 1.00 0.00 H new ATOM 0 HA THR A 34 2.881 -4.615 0.654 1.00 0.00 H new ATOM 0 HB THR A 34 1.742 -5.887 2.309 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.082 -7.724 0.949 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.594 -6.652 2.100 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.462 -4.892 2.328 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.809 -5.556 0.714 1.00 0.00 H new ATOM 502 N CYS A 35 1.727 -5.253 -1.602 1.00 0.00 N ATOM 503 CA CYS A 35 1.321 -5.234 -3.007 1.00 0.00 C ATOM 504 C CYS A 35 0.235 -6.265 -3.298 1.00 0.00 C ATOM 505 O CYS A 35 0.443 -7.466 -3.118 1.00 0.00 O ATOM 506 CB CYS A 35 2.524 -5.502 -3.919 1.00 0.00 C ATOM 507 SG CYS A 35 3.814 -4.216 -3.861 1.00 0.00 S ATOM 0 H CYS A 35 2.386 -5.996 -1.368 1.00 0.00 H new ATOM 0 HA CYS A 35 0.918 -4.241 -3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.968 -6.458 -3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.171 -5.600 -4.946 1.00 0.00 H new ATOM 512 N HIS A 36 -0.903 -5.791 -3.795 1.00 0.00 N ATOM 513 CA HIS A 36 -2.009 -6.670 -4.170 1.00 0.00 C ATOM 514 C HIS A 36 -1.931 -6.937 -5.675 1.00 0.00 C ATOM 515 O HIS A 36 -0.849 -6.848 -6.251 1.00 0.00 O ATOM 516 CB HIS A 36 -3.352 -6.037 -3.766 1.00 0.00 C ATOM 517 CG HIS A 36 -3.547 -5.967 -2.281 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.610 -4.910 -1.438 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.674 -7.087 -1.491 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -3.773 -5.410 -0.167 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -3.808 -6.724 -0.228 1.00 0.00 N flip ATOM 0 H HIS A 36 -1.085 -4.799 -3.948 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.935 -7.621 -3.643 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.412 -5.031 -4.182 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.166 -6.614 -4.206 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -3.548 -3.925 -1.697 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.665 -8.106 -1.849 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.858 -4.820 0.734 1.00 0.00 H new ATOM 530 N ASN A 37 -3.059 -7.264 -6.310 1.00 0.00 N ATOM 531 CA ASN A 37 -3.089 -7.533 -7.754 1.00 0.00 C ATOM 532 C ASN A 37 -2.548 -6.330 -8.544 1.00 0.00 C ATOM 533 O ASN A 37 -3.316 -5.538 -9.095 1.00 0.00 O ATOM 534 CB ASN A 37 -4.516 -7.845 -8.215 1.00 0.00 C ATOM 535 CG ASN A 37 -5.185 -8.927 -7.391 1.00 0.00 C ATOM 536 OD1 ASN A 37 -5.413 -8.753 -6.196 1.00 0.00 O ATOM 537 ND2 ASN A 37 -5.503 -10.046 -8.023 1.00 0.00 N ATOM 0 H ASN A 37 -3.965 -7.350 -5.849 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.454 -8.398 -7.945 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.115 -6.936 -8.164 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.494 -8.154 -9.260 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.956 -10.807 -7.517 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.295 -10.147 -9.016 1.00 0.00 H new ATOM 544 N TRP A 38 -1.224 -6.211 -8.566 1.00 0.00 N ATOM 545 CA TRP A 38 -0.510 -5.126 -9.258 1.00 0.00 C ATOM 546 C TRP A 38 -0.997 -3.736 -8.816 1.00 0.00 C ATOM 547 O TRP A 38 -1.278 -2.867 -9.644 1.00 0.00 O ATOM 548 CB TRP A 38 -0.627 -5.279 -10.782 1.00 0.00 C ATOM 549 CG TRP A 38 -0.313 -6.660 -11.266 1.00 0.00 C ATOM 550 CD1 TRP A 38 -1.204 -7.562 -11.748 1.00 0.00 C ATOM 551 CD2 TRP A 38 0.965 -7.306 -11.288 1.00 0.00 C ATOM 552 NE1 TRP A 38 -0.566 -8.731 -12.084 1.00 0.00 N ATOM 553 CE2 TRP A 38 0.768 -8.600 -11.808 1.00 0.00 C ATOM 554 CE3 TRP A 38 2.255 -6.918 -10.923 1.00 0.00 C ATOM 555 CZ2 TRP A 38 1.814 -9.503 -11.972 1.00 0.00 C ATOM 556 CZ3 TRP A 38 3.293 -7.816 -11.086 1.00 0.00 C ATOM 557 CH2 TRP A 38 3.066 -9.096 -11.604 1.00 0.00 C ATOM 0 H TRP A 38 -0.602 -6.871 -8.099 1.00 0.00 H new ATOM 0 HA TRP A 38 0.540 -5.206 -8.978 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.639 -5.015 -11.090 1.00 0.00 H new ATOM 0 HB3 TRP A 38 0.047 -4.571 -11.264 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.264 -7.386 -11.853 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.013 -9.560 -12.475 1.00 0.00 H new ATOM 0 HE3 TRP A 38 2.439 -5.933 -10.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.643 -10.490 -12.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.296 -7.525 -10.809 1.00 0.00 H new ATOM 0 HH2 TRP A 38 3.897 -9.776 -11.715 1.00 0.00 H new ATOM 568 N LYS A 39 -1.076 -3.529 -7.500 1.00 0.00 N ATOM 569 CA LYS A 39 -1.504 -2.242 -6.938 1.00 0.00 C ATOM 570 C LYS A 39 -1.107 -2.124 -5.460 1.00 0.00 C ATOM 571 O LYS A 39 -0.826 -3.133 -4.801 1.00 0.00 O ATOM 572 CB LYS A 39 -3.008 -2.034 -7.137 1.00 0.00 C ATOM 573 CG LYS A 39 -3.868 -3.155 -6.592 1.00 0.00 C ATOM 574 CD LYS A 39 -5.344 -2.910 -6.893 1.00 0.00 C ATOM 575 CE LYS A 39 -6.229 -4.012 -6.337 1.00 0.00 C ATOM 576 NZ LYS A 39 -5.900 -5.329 -6.946 1.00 0.00 N ATOM 0 H LYS A 39 -0.849 -4.236 -6.801 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.987 -1.448 -7.477 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.301 -1.100 -6.657 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.210 -1.921 -8.202 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.556 -4.103 -7.031 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.722 -3.239 -5.515 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.647 -1.953 -6.468 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.487 -2.839 -7.971 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.107 -4.068 -5.255 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.275 -3.772 -6.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.746 -5.934 -6.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.578 -5.188 -7.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.146 -5.787 -6.396 1.00 0.00 H new ATOM 590 N CYS A 40 -1.043 -0.889 -4.946 1.00 0.00 N ATOM 591 CA CYS A 40 -0.627 -0.668 -3.563 1.00 0.00 C ATOM 592 C CYS A 40 -1.740 -0.227 -2.629 1.00 0.00 C ATOM 593 O CYS A 40 -2.389 0.799 -2.840 1.00 0.00 O ATOM 594 CB CYS A 40 0.492 0.356 -3.511 1.00 0.00 C ATOM 595 SG CYS A 40 2.071 -0.294 -4.113 1.00 0.00 S ATOM 0 H CYS A 40 -1.272 -0.040 -5.463 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.291 -1.642 -3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.211 1.224 -4.107 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.615 0.701 -2.484 1.00 0.00 H new ATOM 600 N PHE A 41 -1.891 -0.994 -1.552 1.00 0.00 N ATOM 601 CA PHE A 41 -2.857 -0.701 -0.501 1.00 0.00 C ATOM 602 C PHE A 41 -2.113 -0.493 0.809 1.00 0.00 C ATOM 603 O PHE A 41 -1.089 -1.136 1.052 1.00 0.00 O ATOM 604 CB PHE A 41 -3.872 -1.837 -0.333 1.00 0.00 C ATOM 605 CG PHE A 41 -4.885 -1.945 -1.433 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.497 -1.962 -2.760 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.234 -2.046 -1.132 1.00 0.00 C ATOM 608 CE1 PHE A 41 -5.429 -2.071 -3.765 1.00 0.00 C ATOM 609 CE2 PHE A 41 -7.174 -2.157 -2.135 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.771 -2.169 -3.456 1.00 0.00 C ATOM 0 H PHE A 41 -1.344 -1.839 -1.385 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.404 0.199 -0.780 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.331 -2.781 -0.263 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.397 -1.699 0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.449 -1.889 -3.010 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.553 -2.038 -0.100 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -5.111 -2.080 -4.797 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.223 -2.234 -1.888 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.504 -2.255 -4.245 1.00 0.00 H new ATOM 620 N CYS A 42 -2.621 0.397 1.649 1.00 0.00 N ATOM 621 CA CYS A 42 -1.993 0.672 2.930 1.00 0.00 C ATOM 622 C CYS A 42 -2.847 0.117 4.070 1.00 0.00 C ATOM 623 O CYS A 42 -4.046 -0.116 3.899 1.00 0.00 O ATOM 624 CB CYS A 42 -1.783 2.176 3.090 1.00 0.00 C ATOM 625 SG CYS A 42 -0.662 2.902 1.847 1.00 0.00 S ATOM 0 H CYS A 42 -3.465 0.940 1.466 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.021 0.179 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.749 2.676 3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.383 2.373 4.085 1.00 0.00 H new ATOM 630 N THR A 43 -2.221 -0.115 5.221 1.00 0.00 N ATOM 631 CA THR A 43 -2.915 -0.671 6.381 1.00 0.00 C ATOM 632 C THR A 43 -3.109 0.370 7.486 1.00 0.00 C ATOM 633 O THR A 43 -2.162 1.048 7.891 1.00 0.00 O ATOM 634 CB THR A 43 -2.132 -1.872 6.921 1.00 0.00 C ATOM 635 OG1 THR A 43 -0.761 -1.546 7.096 1.00 0.00 O ATOM 636 CG2 THR A 43 -2.204 -3.097 6.034 1.00 0.00 C ATOM 0 H THR A 43 -1.231 0.074 5.376 1.00 0.00 H new ATOM 0 HA THR A 43 -3.906 -0.990 6.057 1.00 0.00 H new ATOM 0 HB THR A 43 -2.607 -2.111 7.873 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.322 -1.498 6.221 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.626 -3.905 6.482 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.243 -3.409 5.929 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.795 -2.860 5.052 1.00 0.00 H new ATOM 644 N GLN A 44 -4.352 0.498 7.959 1.00 0.00 N ATOM 645 CA GLN A 44 -4.684 1.463 9.009 1.00 0.00 C ATOM 646 C GLN A 44 -5.624 0.853 10.056 1.00 0.00 C ATOM 647 O GLN A 44 -6.419 -0.044 9.750 1.00 0.00 O ATOM 648 CB GLN A 44 -5.336 2.701 8.380 1.00 0.00 C ATOM 649 CG GLN A 44 -5.674 3.807 9.377 1.00 0.00 C ATOM 650 CD GLN A 44 -6.363 5.017 8.752 1.00 0.00 C ATOM 651 OE1 GLN A 44 -6.663 4.961 7.458 1.00 0.00 O flip ATOM 652 NE2 GLN A 44 -6.635 6.000 9.438 1.00 0.00 N flip ATOM 0 H GLN A 44 -5.144 -0.055 7.631 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.761 1.747 9.515 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.666 3.104 7.621 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.250 2.396 7.869 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.318 3.397 10.155 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.756 4.136 9.864 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.392 6.014 10.429 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.104 6.802 9.017 1.00 0.00 H new ATOM 661 N ASN A 45 -5.531 1.356 11.291 1.00 0.00 N ATOM 662 CA ASN A 45 -6.369 0.884 12.389 1.00 0.00 C ATOM 663 C ASN A 45 -7.761 1.524 12.325 1.00 0.00 C ATOM 664 O ASN A 45 -7.888 2.739 12.158 1.00 0.00 O ATOM 665 CB ASN A 45 -5.700 1.209 13.728 1.00 0.00 C ATOM 666 CG ASN A 45 -4.331 0.570 13.870 1.00 0.00 C ATOM 667 OD1 ASN A 45 -4.196 -0.649 13.826 1.00 0.00 O ATOM 668 ND2 ASN A 45 -3.305 1.391 14.047 1.00 0.00 N ATOM 0 H ASN A 45 -4.878 2.095 11.553 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.486 -0.196 12.298 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.604 2.290 13.828 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.341 0.869 14.541 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.363 1.015 14.152 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.458 2.399 14.078 1.00 0.00 H new ATOM 675 N CYS A 46 -8.800 0.698 12.449 1.00 0.00 N ATOM 676 CA CYS A 46 -10.184 1.178 12.400 1.00 0.00 C ATOM 677 C CYS A 46 -11.109 0.280 13.220 1.00 0.00 C ATOM 678 O CYS A 46 -10.879 -0.949 13.243 1.00 0.00 O ATOM 679 CB CYS A 46 -10.675 1.240 10.952 1.00 0.00 C ATOM 680 SG CYS A 46 -10.659 -0.368 10.095 1.00 0.00 S ATOM 681 OXT CYS A 46 -12.053 0.815 13.835 1.00 0.00 O ATOM 0 H CYS A 46 -8.711 -0.309 12.584 1.00 0.00 H new ATOM 0 HA CYS A 46 -10.205 2.179 12.831 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.690 1.637 10.940 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.052 1.942 10.398 1.00 0.00 H new TER 686 CYS A 46