USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 324 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= -2.57 K(o=-6.2,f=-9.7!) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -3.63 K(o=-6.2,f=-6.8!) USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0774 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -56:sc= 0.255 USER MOD Single : A 5 SER OG : rot 30:sc= 0.539! USER MOD Single : A 6 SER OG : rot 180:sc= -0.198 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0314) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.251 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 20 LYS NZ :NH3+ 146:sc= -0.52 (180deg=-1.58!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.695 (180deg=-1.24) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -3.57! C(o=-3.6!,f=-5.5!) USER MOD Single : A 36 THR OG1 : rot -97:sc= 1.23 USER MOD Single : A 39 LYS NZ :NH3+ -142:sc= -0.651 (180deg=-2.54!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.118 3.334 13.833 1.00 0.00 N ATOM 2 CA GLY A 1 4.937 1.929 13.521 1.00 0.00 C ATOM 3 C GLY A 1 6.253 1.182 13.425 1.00 0.00 C ATOM 4 O GLY A 1 7.321 1.793 13.407 1.00 0.00 O ATOM 0 H1 GLY A 1 4.693 3.541 14.759 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.134 3.555 13.861 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.657 3.914 13.103 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.316 1.467 14.288 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.400 1.836 12.577 1.00 0.00 H new ATOM 8 N SER A 2 6.176 -0.144 13.365 1.00 0.00 N ATOM 9 CA SER A 2 7.371 -0.975 13.277 1.00 0.00 C ATOM 10 C SER A 2 7.821 -1.127 11.827 1.00 0.00 C ATOM 11 O SER A 2 8.120 -2.230 11.371 1.00 0.00 O ATOM 12 CB SER A 2 7.106 -2.352 13.888 1.00 0.00 C ATOM 13 OG SER A 2 7.216 -2.314 15.300 1.00 0.00 O ATOM 0 H SER A 2 5.299 -0.665 13.376 1.00 0.00 H new ATOM 0 HA SER A 2 8.167 -0.484 13.837 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.109 -2.692 13.607 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.815 -3.075 13.484 1.00 0.00 H new ATOM 0 HG SER A 2 7.040 -3.206 15.666 1.00 0.00 H new ATOM 19 N SER A 3 7.865 -0.010 11.108 1.00 0.00 N ATOM 20 CA SER A 3 8.275 -0.018 9.708 1.00 0.00 C ATOM 21 C SER A 3 7.726 -1.247 8.989 1.00 0.00 C ATOM 22 O SER A 3 8.432 -1.896 8.218 1.00 0.00 O ATOM 23 CB SER A 3 9.801 0.010 9.601 1.00 0.00 C ATOM 24 OG SER A 3 10.214 0.261 8.269 1.00 0.00 O ATOM 0 H SER A 3 7.622 0.912 11.471 1.00 0.00 H new ATOM 0 HA SER A 3 7.868 0.873 9.231 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.201 0.780 10.260 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.210 -0.942 9.939 1.00 0.00 H new ATOM 0 HG SER A 3 9.817 -0.407 7.672 1.00 0.00 H new ATOM 30 N GLY A 4 6.459 -1.559 9.247 1.00 0.00 N ATOM 31 CA GLY A 4 5.836 -2.709 8.617 1.00 0.00 C ATOM 32 C GLY A 4 6.688 -3.958 8.718 1.00 0.00 C ATOM 33 O GLY A 4 7.643 -4.006 9.493 1.00 0.00 O ATOM 0 H GLY A 4 5.854 -1.037 9.880 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.868 -2.895 9.083 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.647 -2.486 7.567 1.00 0.00 H new ATOM 37 N SER A 5 6.342 -4.974 7.933 1.00 0.00 N ATOM 38 CA SER A 5 7.079 -6.232 7.941 1.00 0.00 C ATOM 39 C SER A 5 7.438 -6.660 6.521 1.00 0.00 C ATOM 40 O SER A 5 6.560 -6.929 5.701 1.00 0.00 O ATOM 41 CB SER A 5 6.254 -7.326 8.623 1.00 0.00 C ATOM 42 OG SER A 5 5.166 -7.726 7.808 1.00 0.00 O ATOM 0 H SER A 5 5.556 -4.950 7.284 1.00 0.00 H new ATOM 0 HA SER A 5 8.002 -6.081 8.501 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.889 -8.186 8.835 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.881 -6.961 9.580 1.00 0.00 H new ATOM 0 HG SER A 5 5.403 -7.606 6.865 1.00 0.00 H new ATOM 48 N SER A 6 8.735 -6.721 6.239 1.00 0.00 N ATOM 49 CA SER A 6 9.212 -7.113 4.918 1.00 0.00 C ATOM 50 C SER A 6 10.628 -7.676 4.997 1.00 0.00 C ATOM 51 O SER A 6 11.547 -7.011 5.472 1.00 0.00 O ATOM 52 CB SER A 6 9.179 -5.916 3.965 1.00 0.00 C ATOM 53 OG SER A 6 7.872 -5.378 3.868 1.00 0.00 O ATOM 0 H SER A 6 9.474 -6.504 6.907 1.00 0.00 H new ATOM 0 HA SER A 6 8.551 -7.891 4.536 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.867 -5.147 4.317 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.523 -6.224 2.978 1.00 0.00 H new ATOM 0 HG SER A 6 7.878 -4.614 3.255 1.00 0.00 H new ATOM 59 N GLY A 7 10.795 -8.908 4.526 1.00 0.00 N ATOM 60 CA GLY A 7 12.101 -9.541 4.552 1.00 0.00 C ATOM 61 C GLY A 7 12.078 -10.941 3.970 1.00 0.00 C ATOM 62 O GLY A 7 12.681 -11.862 4.522 1.00 0.00 O ATOM 0 H GLY A 7 10.050 -9.479 4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.809 -8.930 3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.460 -9.584 5.580 1.00 0.00 H new ATOM 66 N THR A 8 11.379 -11.104 2.851 1.00 0.00 N ATOM 67 CA THR A 8 11.278 -12.401 2.195 1.00 0.00 C ATOM 68 C THR A 8 11.486 -12.275 0.690 1.00 0.00 C ATOM 69 O THR A 8 10.659 -11.699 -0.015 1.00 0.00 O ATOM 70 CB THR A 8 9.909 -13.058 2.459 1.00 0.00 C ATOM 71 OG1 THR A 8 9.859 -14.350 1.842 1.00 0.00 O ATOM 72 CG2 THR A 8 8.780 -12.191 1.923 1.00 0.00 C ATOM 0 H THR A 8 10.874 -10.353 2.380 1.00 0.00 H new ATOM 0 HA THR A 8 12.063 -13.030 2.616 1.00 0.00 H new ATOM 0 HB THR A 8 9.784 -13.165 3.536 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.987 -14.762 2.015 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.824 -12.675 2.121 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.803 -11.219 2.415 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.903 -12.057 0.848 1.00 0.00 H new ATOM 80 N GLY A 9 12.598 -12.818 0.204 1.00 0.00 N ATOM 81 CA GLY A 9 12.895 -12.756 -1.215 1.00 0.00 C ATOM 82 C GLY A 9 12.679 -11.371 -1.792 1.00 0.00 C ATOM 83 O GLY A 9 12.861 -10.369 -1.102 1.00 0.00 O ATOM 0 H GLY A 9 13.298 -13.300 0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.929 -13.058 -1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.266 -13.470 -1.746 1.00 0.00 H new ATOM 87 N GLU A 10 12.291 -11.314 -3.063 1.00 0.00 N ATOM 88 CA GLU A 10 12.053 -10.041 -3.732 1.00 0.00 C ATOM 89 C GLU A 10 10.727 -10.063 -4.488 1.00 0.00 C ATOM 90 O GLU A 10 10.291 -11.109 -4.968 1.00 0.00 O ATOM 91 CB GLU A 10 13.197 -9.725 -4.697 1.00 0.00 C ATOM 92 CG GLU A 10 13.389 -10.774 -5.779 1.00 0.00 C ATOM 93 CD GLU A 10 12.535 -10.510 -7.005 1.00 0.00 C ATOM 94 OE1 GLU A 10 12.370 -9.328 -7.370 1.00 0.00 O ATOM 95 OE2 GLU A 10 12.033 -11.487 -7.598 1.00 0.00 O ATOM 0 H GLU A 10 12.135 -12.134 -3.649 1.00 0.00 H new ATOM 0 HA GLU A 10 12.004 -9.263 -2.970 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.008 -8.760 -5.168 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.123 -9.627 -4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.439 -10.802 -6.071 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.145 -11.756 -5.375 1.00 0.00 H new ATOM 102 N LYS A 11 10.091 -8.901 -4.589 1.00 0.00 N ATOM 103 CA LYS A 11 8.816 -8.784 -5.286 1.00 0.00 C ATOM 104 C LYS A 11 8.954 -7.914 -6.531 1.00 0.00 C ATOM 105 O LYS A 11 9.688 -6.926 -6.548 1.00 0.00 O ATOM 106 CB LYS A 11 7.754 -8.196 -4.354 1.00 0.00 C ATOM 107 CG LYS A 11 7.036 -9.239 -3.515 1.00 0.00 C ATOM 108 CD LYS A 11 6.358 -8.613 -2.308 1.00 0.00 C ATOM 109 CE LYS A 11 7.357 -8.309 -1.202 1.00 0.00 C ATOM 110 NZ LYS A 11 7.767 -9.541 -0.472 1.00 0.00 N ATOM 0 H LYS A 11 10.438 -8.026 -4.196 1.00 0.00 H new ATOM 0 HA LYS A 11 8.506 -9.782 -5.595 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.226 -7.471 -3.691 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.020 -7.653 -4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.293 -9.750 -4.127 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.749 -9.994 -3.182 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.855 -7.694 -2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.590 -9.288 -1.930 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.238 -7.830 -1.630 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.918 -7.600 -0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.325 -9.279 0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.920 -10.066 -0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.342 -10.140 -1.098 1.00 0.00 H new ATOM 124 N PRO A 12 8.231 -8.286 -7.598 1.00 0.00 N ATOM 125 CA PRO A 12 8.255 -7.551 -8.866 1.00 0.00 C ATOM 126 C PRO A 12 7.577 -6.189 -8.759 1.00 0.00 C ATOM 127 O PRO A 12 8.063 -5.198 -9.305 1.00 0.00 O ATOM 128 CB PRO A 12 7.477 -8.461 -9.819 1.00 0.00 C ATOM 129 CG PRO A 12 6.580 -9.257 -8.934 1.00 0.00 C ATOM 130 CD PRO A 12 7.334 -9.453 -7.648 1.00 0.00 C ATOM 0 HA PRO A 12 9.272 -7.338 -9.194 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.905 -7.880 -10.543 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.148 -9.106 -10.386 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.640 -8.734 -8.759 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.331 -10.215 -9.391 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.663 -9.482 -6.789 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.892 -10.389 -7.648 1.00 0.00 H new ATOM 138 N TYR A 13 6.453 -6.146 -8.052 1.00 0.00 N ATOM 139 CA TYR A 13 5.708 -4.906 -7.875 1.00 0.00 C ATOM 140 C TYR A 13 6.209 -4.138 -6.655 1.00 0.00 C ATOM 141 O TYR A 13 6.219 -4.662 -5.540 1.00 0.00 O ATOM 142 CB TYR A 13 4.214 -5.200 -7.729 1.00 0.00 C ATOM 143 CG TYR A 13 3.648 -6.033 -8.856 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.510 -5.506 -10.135 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.251 -7.347 -8.644 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.993 -6.263 -11.168 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.734 -8.112 -9.671 1.00 0.00 C ATOM 148 CZ TYR A 13 2.606 -7.565 -10.931 1.00 0.00 C ATOM 149 OH TYR A 13 2.091 -8.323 -11.958 1.00 0.00 O ATOM 0 H TYR A 13 6.038 -6.956 -7.592 1.00 0.00 H new ATOM 0 HA TYR A 13 5.865 -4.289 -8.759 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.045 -5.718 -6.785 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.670 -4.257 -7.677 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.812 -4.487 -10.324 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.348 -7.778 -7.659 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.892 -5.838 -12.156 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.432 -9.133 -9.489 1.00 0.00 H new ATOM 0 HH TYR A 13 1.869 -9.217 -11.625 1.00 0.00 H new ATOM 159 N ILE A 14 6.622 -2.895 -6.875 1.00 0.00 N ATOM 160 CA ILE A 14 7.121 -2.054 -5.794 1.00 0.00 C ATOM 161 C ILE A 14 6.770 -0.589 -6.030 1.00 0.00 C ATOM 162 O ILE A 14 7.308 0.053 -6.932 1.00 0.00 O ATOM 163 CB ILE A 14 8.648 -2.185 -5.639 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.026 -3.630 -5.305 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.155 -1.237 -4.562 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.519 -3.860 -5.221 1.00 0.00 C ATOM 0 H ILE A 14 6.621 -2.448 -7.792 1.00 0.00 H new ATOM 0 HA ILE A 14 6.639 -2.398 -4.879 1.00 0.00 H new ATOM 0 HB ILE A 14 9.119 -1.915 -6.584 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.570 -3.906 -4.354 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.607 -4.291 -6.063 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.236 -1.342 -4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.913 -0.211 -4.838 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.680 -1.479 -3.611 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.713 -4.905 -4.981 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.979 -3.616 -6.178 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.942 -3.225 -4.443 1.00 0.00 H new ATOM 178 N CYS A 15 5.864 -0.065 -5.210 1.00 0.00 N ATOM 179 CA CYS A 15 5.441 1.325 -5.327 1.00 0.00 C ATOM 180 C CYS A 15 6.642 2.266 -5.280 1.00 0.00 C ATOM 181 O CYS A 15 7.655 1.963 -4.652 1.00 0.00 O ATOM 182 CB CYS A 15 4.459 1.677 -4.208 1.00 0.00 C ATOM 183 SG CYS A 15 3.913 3.415 -4.216 1.00 0.00 S ATOM 0 H CYS A 15 5.409 -0.582 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 15 4.944 1.447 -6.289 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.584 1.032 -4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.926 1.459 -3.248 1.00 0.00 H new ATOM 188 N ASN A 16 6.519 3.408 -5.949 1.00 0.00 N ATOM 189 CA ASN A 16 7.593 4.393 -5.984 1.00 0.00 C ATOM 190 C ASN A 16 7.237 5.617 -5.145 1.00 0.00 C ATOM 191 O ASN A 16 8.118 6.342 -4.683 1.00 0.00 O ATOM 192 CB ASN A 16 7.880 4.815 -7.426 1.00 0.00 C ATOM 193 CG ASN A 16 8.703 3.786 -8.177 1.00 0.00 C ATOM 194 OD1 ASN A 16 9.799 3.420 -7.751 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.177 3.314 -9.301 1.00 0.00 N ATOM 0 H ASN A 16 5.686 3.674 -6.474 1.00 0.00 H new ATOM 0 HA ASN A 16 8.487 3.933 -5.562 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.937 4.974 -7.949 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.409 5.768 -7.424 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.684 2.619 -9.849 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.265 3.646 -9.616 1.00 0.00 H new ATOM 202 N GLU A 17 5.941 5.839 -4.954 1.00 0.00 N ATOM 203 CA GLU A 17 5.469 6.975 -4.171 1.00 0.00 C ATOM 204 C GLU A 17 5.934 6.868 -2.721 1.00 0.00 C ATOM 205 O GLU A 17 6.550 7.790 -2.185 1.00 0.00 O ATOM 206 CB GLU A 17 3.942 7.060 -4.223 1.00 0.00 C ATOM 207 CG GLU A 17 3.390 7.246 -5.626 1.00 0.00 C ATOM 208 CD GLU A 17 4.002 8.436 -6.341 1.00 0.00 C ATOM 209 OE1 GLU A 17 5.102 8.282 -6.913 1.00 0.00 O ATOM 210 OE2 GLU A 17 3.383 9.520 -6.327 1.00 0.00 O ATOM 0 H GLU A 17 5.200 5.248 -5.330 1.00 0.00 H new ATOM 0 HA GLU A 17 5.891 7.882 -4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.521 6.151 -3.794 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.611 7.890 -3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.575 6.343 -6.208 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.309 7.375 -5.573 1.00 0.00 H new ATOM 217 N CYS A 18 5.635 5.737 -2.092 1.00 0.00 N ATOM 218 CA CYS A 18 6.020 5.508 -0.705 1.00 0.00 C ATOM 219 C CYS A 18 7.217 4.565 -0.622 1.00 0.00 C ATOM 220 O CYS A 18 8.180 4.830 0.096 1.00 0.00 O ATOM 221 CB CYS A 18 4.844 4.928 0.084 1.00 0.00 C ATOM 222 SG CYS A 18 4.223 3.343 -0.565 1.00 0.00 S ATOM 0 H CYS A 18 5.127 4.964 -2.521 1.00 0.00 H new ATOM 0 HA CYS A 18 6.303 6.466 -0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.149 4.789 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.029 5.652 0.086 1.00 0.00 H new ATOM 227 N GLY A 19 7.148 3.463 -1.362 1.00 0.00 N ATOM 228 CA GLY A 19 8.231 2.497 -1.358 1.00 0.00 C ATOM 229 C GLY A 19 7.829 1.176 -0.733 1.00 0.00 C ATOM 230 O GLY A 19 8.532 0.648 0.129 1.00 0.00 O ATOM 0 H GLY A 19 6.361 3.222 -1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.563 2.325 -2.382 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.080 2.910 -0.813 1.00 0.00 H new ATOM 234 N LYS A 20 6.692 0.641 -1.166 1.00 0.00 N ATOM 235 CA LYS A 20 6.195 -0.627 -0.644 1.00 0.00 C ATOM 236 C LYS A 20 6.360 -1.741 -1.672 1.00 0.00 C ATOM 237 O LYS A 20 6.793 -1.499 -2.799 1.00 0.00 O ATOM 238 CB LYS A 20 4.723 -0.496 -0.248 1.00 0.00 C ATOM 239 CG LYS A 20 4.262 -1.556 0.738 1.00 0.00 C ATOM 240 CD LYS A 20 3.140 -1.043 1.624 1.00 0.00 C ATOM 241 CE LYS A 20 3.681 -0.287 2.828 1.00 0.00 C ATOM 242 NZ LYS A 20 3.959 1.140 2.507 1.00 0.00 N ATOM 0 H LYS A 20 6.097 1.066 -1.877 1.00 0.00 H new ATOM 0 HA LYS A 20 6.781 -0.883 0.239 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.559 0.490 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.107 -0.554 -1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.923 -2.437 0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.103 -1.868 1.358 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.488 -0.389 1.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.531 -1.881 1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.961 -0.342 3.645 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.596 -0.766 3.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.763 1.728 3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.957 1.247 2.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.351 1.443 1.719 1.00 0.00 H new ATOM 256 N SER A 21 6.009 -2.961 -1.278 1.00 0.00 N ATOM 257 CA SER A 21 6.120 -4.112 -2.165 1.00 0.00 C ATOM 258 C SER A 21 4.899 -5.018 -2.036 1.00 0.00 C ATOM 259 O SER A 21 4.299 -5.121 -0.966 1.00 0.00 O ATOM 260 CB SER A 21 7.391 -4.904 -1.852 1.00 0.00 C ATOM 261 OG SER A 21 8.515 -4.046 -1.753 1.00 0.00 O ATOM 0 H SER A 21 5.645 -3.177 -0.350 1.00 0.00 H new ATOM 0 HA SER A 21 6.172 -3.745 -3.190 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.262 -5.449 -0.917 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.563 -5.645 -2.632 1.00 0.00 H new ATOM 0 HG SER A 21 9.314 -4.576 -1.551 1.00 0.00 H new ATOM 267 N PHE A 22 4.536 -5.671 -3.134 1.00 0.00 N ATOM 268 CA PHE A 22 3.385 -6.568 -3.146 1.00 0.00 C ATOM 269 C PHE A 22 3.675 -7.814 -3.978 1.00 0.00 C ATOM 270 O PHE A 22 4.616 -7.838 -4.771 1.00 0.00 O ATOM 271 CB PHE A 22 2.155 -5.846 -3.699 1.00 0.00 C ATOM 272 CG PHE A 22 1.782 -4.616 -2.921 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.389 -3.400 -3.190 1.00 0.00 C ATOM 274 CD2 PHE A 22 0.825 -4.676 -1.921 1.00 0.00 C ATOM 275 CE1 PHE A 22 2.048 -2.266 -2.477 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.479 -3.546 -1.205 1.00 0.00 C ATOM 277 CZ PHE A 22 1.092 -2.339 -1.483 1.00 0.00 C ATOM 0 H PHE A 22 5.022 -5.597 -4.028 1.00 0.00 H new ATOM 0 HA PHE A 22 3.185 -6.877 -2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.343 -5.567 -4.736 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.310 -6.535 -3.702 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.138 -3.337 -3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.344 -5.617 -1.699 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.529 -1.324 -2.697 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.270 -3.606 -0.429 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.824 -1.455 -0.924 1.00 0.00 H new ATOM 287 N ILE A 23 2.859 -8.846 -3.790 1.00 0.00 N ATOM 288 CA ILE A 23 3.027 -10.094 -4.523 1.00 0.00 C ATOM 289 C ILE A 23 2.047 -10.184 -5.688 1.00 0.00 C ATOM 290 O ILE A 23 2.362 -10.753 -6.733 1.00 0.00 O ATOM 291 CB ILE A 23 2.829 -11.316 -3.606 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.801 -11.258 -2.425 1.00 0.00 C ATOM 293 CG2 ILE A 23 3.020 -12.604 -4.392 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.418 -12.170 -1.281 1.00 0.00 C ATOM 0 H ILE A 23 2.076 -8.842 -3.137 1.00 0.00 H new ATOM 0 HA ILE A 23 4.047 -10.099 -4.908 1.00 0.00 H new ATOM 0 HB ILE A 23 1.811 -11.298 -3.216 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.799 -11.525 -2.773 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.854 -10.233 -2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.877 -13.458 -3.731 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.293 -12.647 -5.203 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.028 -12.631 -4.807 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.151 -12.077 -0.480 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.434 -11.890 -0.906 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.393 -13.202 -1.631 1.00 0.00 H new ATOM 306 N GLN A 24 0.860 -9.616 -5.501 1.00 0.00 N ATOM 307 CA GLN A 24 -0.165 -9.631 -6.537 1.00 0.00 C ATOM 308 C GLN A 24 -0.250 -8.279 -7.238 1.00 0.00 C ATOM 309 O GLN A 24 -0.190 -7.230 -6.596 1.00 0.00 O ATOM 310 CB GLN A 24 -1.524 -9.992 -5.935 1.00 0.00 C ATOM 311 CG GLN A 24 -2.438 -10.734 -6.897 1.00 0.00 C ATOM 312 CD GLN A 24 -3.776 -11.086 -6.277 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.334 -10.314 -5.498 1.00 0.00 O ATOM 314 NE2 GLN A 24 -4.298 -12.257 -6.622 1.00 0.00 N ATOM 0 H GLN A 24 0.585 -9.140 -4.642 1.00 0.00 H new ATOM 0 HA GLN A 24 0.110 -10.386 -7.274 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.368 -10.607 -5.048 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.021 -9.079 -5.606 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.603 -10.120 -7.782 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.945 -11.647 -7.230 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.800 -12.866 -7.272 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.197 -12.548 -6.237 1.00 0.00 H new ATOM 323 N LYS A 25 -0.390 -8.311 -8.559 1.00 0.00 N ATOM 324 CA LYS A 25 -0.484 -7.088 -9.349 1.00 0.00 C ATOM 325 C LYS A 25 -1.578 -6.174 -8.807 1.00 0.00 C ATOM 326 O LYS A 25 -1.321 -5.020 -8.463 1.00 0.00 O ATOM 327 CB LYS A 25 -0.765 -7.424 -10.815 1.00 0.00 C ATOM 328 CG LYS A 25 -0.175 -6.422 -11.792 1.00 0.00 C ATOM 329 CD LYS A 25 -1.193 -5.368 -12.193 1.00 0.00 C ATOM 330 CE LYS A 25 -1.140 -4.162 -11.268 1.00 0.00 C ATOM 331 NZ LYS A 25 -1.486 -2.901 -11.980 1.00 0.00 N ATOM 0 H LYS A 25 -0.441 -9.171 -9.106 1.00 0.00 H new ATOM 0 HA LYS A 25 0.470 -6.565 -9.279 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.364 -8.413 -11.036 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.843 -7.476 -10.967 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.691 -5.939 -11.340 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.179 -6.944 -12.681 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.004 -5.050 -13.218 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.193 -5.800 -12.172 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.830 -4.311 -10.437 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.141 -4.075 -10.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.214 -2.086 -11.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.976 -2.863 -12.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.510 -2.873 -12.158 1.00 0.00 H new ATOM 345 N SER A 26 -2.797 -6.697 -8.733 1.00 0.00 N ATOM 346 CA SER A 26 -3.931 -5.926 -8.235 1.00 0.00 C ATOM 347 C SER A 26 -3.579 -5.226 -6.926 1.00 0.00 C ATOM 348 O SER A 26 -3.722 -4.010 -6.802 1.00 0.00 O ATOM 349 CB SER A 26 -5.143 -6.837 -8.030 1.00 0.00 C ATOM 350 OG SER A 26 -5.576 -7.395 -9.259 1.00 0.00 O ATOM 0 H SER A 26 -3.025 -7.651 -9.011 1.00 0.00 H new ATOM 0 HA SER A 26 -4.177 -5.167 -8.978 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.887 -7.636 -7.334 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.956 -6.269 -7.578 1.00 0.00 H new ATOM 0 HG SER A 26 -6.350 -7.974 -9.100 1.00 0.00 H new ATOM 356 N HIS A 27 -3.118 -6.004 -5.952 1.00 0.00 N ATOM 357 CA HIS A 27 -2.745 -5.460 -4.651 1.00 0.00 C ATOM 358 C HIS A 27 -2.020 -4.126 -4.808 1.00 0.00 C ATOM 359 O HIS A 27 -2.265 -3.183 -4.055 1.00 0.00 O ATOM 360 CB HIS A 27 -1.857 -6.450 -3.896 1.00 0.00 C ATOM 361 CG HIS A 27 -2.578 -7.688 -3.458 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.087 -8.543 -2.494 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.761 -8.211 -3.857 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.936 -9.540 -2.321 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.961 -9.362 -3.136 1.00 0.00 N ATOM 0 H HIS A 27 -2.994 -7.013 -6.039 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.658 -5.293 -4.079 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.020 -6.734 -4.533 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.438 -5.955 -3.020 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.424 -7.799 -4.604 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.813 -10.361 -1.631 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.769 -9.979 -3.216 1.00 0.00 H new ATOM 373 N LEU A 28 -1.128 -4.055 -5.789 1.00 0.00 N ATOM 374 CA LEU A 28 -0.367 -2.837 -6.044 1.00 0.00 C ATOM 375 C LEU A 28 -1.272 -1.732 -6.581 1.00 0.00 C ATOM 376 O LEU A 28 -1.308 -0.628 -6.040 1.00 0.00 O ATOM 377 CB LEU A 28 0.762 -3.116 -7.038 1.00 0.00 C ATOM 378 CG LEU A 28 1.417 -1.888 -7.672 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.510 -1.340 -6.769 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.978 -2.232 -9.044 1.00 0.00 C ATOM 0 H LEU A 28 -0.914 -4.826 -6.421 1.00 0.00 H new ATOM 0 HA LEU A 28 0.063 -2.502 -5.100 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.534 -3.692 -6.528 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.369 -3.746 -7.836 1.00 0.00 H new ATOM 0 HG LEU A 28 0.656 -1.117 -7.795 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.965 -0.467 -7.237 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.080 -1.055 -5.809 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.271 -2.105 -6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.440 -1.347 -9.480 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.725 -3.020 -8.945 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.171 -2.576 -9.691 1.00 0.00 H new ATOM 392 N ASN A 29 -2.002 -2.039 -7.648 1.00 0.00 N ATOM 393 CA ASN A 29 -2.909 -1.073 -8.258 1.00 0.00 C ATOM 394 C ASN A 29 -3.932 -0.572 -7.243 1.00 0.00 C ATOM 395 O ASN A 29 -4.406 0.561 -7.331 1.00 0.00 O ATOM 396 CB ASN A 29 -3.626 -1.700 -9.455 1.00 0.00 C ATOM 397 CG ASN A 29 -4.684 -0.784 -10.039 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.441 -0.086 -11.024 1.00 0.00 O ATOM 399 ND2 ASN A 29 -5.865 -0.783 -9.434 1.00 0.00 N ATOM 0 H ASN A 29 -1.983 -2.949 -8.108 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.318 -0.224 -8.602 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.895 -1.944 -10.226 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.090 -2.637 -9.147 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.616 -0.187 -9.783 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.022 -1.378 -8.620 1.00 0.00 H new ATOM 406 N ARG A 30 -4.267 -1.424 -6.279 1.00 0.00 N ATOM 407 CA ARG A 30 -5.235 -1.068 -5.248 1.00 0.00 C ATOM 408 C ARG A 30 -4.564 -0.292 -4.118 1.00 0.00 C ATOM 409 O ARG A 30 -5.235 0.332 -3.295 1.00 0.00 O ATOM 410 CB ARG A 30 -5.903 -2.326 -4.690 1.00 0.00 C ATOM 411 CG ARG A 30 -6.574 -2.112 -3.343 1.00 0.00 C ATOM 412 CD ARG A 30 -7.683 -3.126 -3.107 1.00 0.00 C ATOM 413 NE ARG A 30 -8.531 -2.755 -1.977 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.598 -3.451 -1.599 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.945 -4.548 -2.258 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.319 -3.050 -0.560 1.00 0.00 N ATOM 0 H ARG A 30 -3.883 -2.365 -6.191 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.995 -0.432 -5.702 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.646 -2.680 -5.405 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.154 -3.112 -4.593 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.832 -2.191 -2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.985 -1.104 -3.296 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.294 -3.212 -4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.245 -4.107 -2.925 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.291 -1.916 -1.449 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.392 -4.859 -3.057 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.764 -5.081 -1.966 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.054 -2.207 -0.051 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.138 -3.585 -0.271 1.00 0.00 H new ATOM 430 N HIS A 31 -3.236 -0.335 -4.085 1.00 0.00 N ATOM 431 CA HIS A 31 -2.474 0.365 -3.056 1.00 0.00 C ATOM 432 C HIS A 31 -2.064 1.754 -3.534 1.00 0.00 C ATOM 433 O HIS A 31 -2.247 2.744 -2.826 1.00 0.00 O ATOM 434 CB HIS A 31 -1.233 -0.443 -2.673 1.00 0.00 C ATOM 435 CG HIS A 31 -0.100 0.401 -2.177 1.00 0.00 C ATOM 436 ND1 HIS A 31 0.075 0.721 -0.847 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.922 0.990 -2.841 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.153 1.472 -0.715 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.686 1.649 -1.910 1.00 0.00 N ATOM 0 H HIS A 31 -2.665 -0.847 -4.758 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.111 0.476 -2.179 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.503 -1.164 -1.902 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.899 -1.013 -3.540 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.533 0.424 -0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.103 0.949 -3.905 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.534 1.873 0.213 1.00 0.00 H new ATOM 447 N ARG A 32 -1.507 1.820 -4.739 1.00 0.00 N ATOM 448 CA ARG A 32 -1.069 3.087 -5.311 1.00 0.00 C ATOM 449 C ARG A 32 -2.133 4.165 -5.124 1.00 0.00 C ATOM 450 O ARG A 32 -1.821 5.353 -5.047 1.00 0.00 O ATOM 451 CB ARG A 32 -0.754 2.919 -6.798 1.00 0.00 C ATOM 452 CG ARG A 32 0.371 1.936 -7.075 1.00 0.00 C ATOM 453 CD ARG A 32 0.696 1.865 -8.559 1.00 0.00 C ATOM 454 NE ARG A 32 -0.369 1.220 -9.322 1.00 0.00 N ATOM 455 CZ ARG A 32 -1.434 1.864 -9.785 1.00 0.00 C ATOM 456 NH1 ARG A 32 -1.576 3.163 -9.563 1.00 0.00 N ATOM 457 NH2 ARG A 32 -2.361 1.207 -10.471 1.00 0.00 N ATOM 0 H ARG A 32 -1.348 1.010 -5.338 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.165 3.399 -4.788 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.653 2.584 -7.316 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.488 3.890 -7.216 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.261 2.234 -6.520 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.088 0.947 -6.716 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.858 2.872 -8.943 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.627 1.316 -8.700 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.291 0.220 -9.510 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.866 3.671 -9.035 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.395 3.655 -9.920 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.255 0.207 -10.643 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.179 1.702 -10.826 1.00 0.00 H new ATOM 471 N ARG A 33 -3.391 3.741 -5.052 1.00 0.00 N ATOM 472 CA ARG A 33 -4.501 4.669 -4.876 1.00 0.00 C ATOM 473 C ARG A 33 -4.295 5.535 -3.636 1.00 0.00 C ATOM 474 O ARG A 33 -4.469 6.753 -3.682 1.00 0.00 O ATOM 475 CB ARG A 33 -5.821 3.903 -4.762 1.00 0.00 C ATOM 476 CG ARG A 33 -5.831 2.591 -5.529 1.00 0.00 C ATOM 477 CD ARG A 33 -7.240 2.204 -5.951 1.00 0.00 C ATOM 478 NE ARG A 33 -7.747 3.062 -7.019 1.00 0.00 N ATOM 479 CZ ARG A 33 -7.484 2.866 -8.306 1.00 0.00 C ATOM 480 NH1 ARG A 33 -6.725 1.846 -8.684 1.00 0.00 N ATOM 481 NH2 ARG A 33 -7.981 3.690 -9.219 1.00 0.00 N ATOM 0 H ARG A 33 -3.666 2.761 -5.113 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.540 5.319 -5.750 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.025 3.701 -3.710 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.631 4.534 -5.128 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.197 2.679 -6.411 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.406 1.802 -4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.246 1.167 -6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.906 2.265 -5.090 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.335 3.855 -6.762 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.341 1.209 -7.985 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.525 1.698 -9.673 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.566 4.475 -8.933 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.778 3.538 -10.207 1.00 0.00 H new ATOM 495 N ILE A 34 -3.923 4.897 -2.531 1.00 0.00 N ATOM 496 CA ILE A 34 -3.692 5.609 -1.280 1.00 0.00 C ATOM 497 C ILE A 34 -3.067 6.977 -1.533 1.00 0.00 C ATOM 498 O ILE A 34 -3.292 7.923 -0.778 1.00 0.00 O ATOM 499 CB ILE A 34 -2.779 4.806 -0.335 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.327 4.877 -0.813 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.244 3.360 -0.250 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.347 4.216 0.131 1.00 0.00 C ATOM 0 H ILE A 34 -3.775 3.889 -2.477 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.665 5.739 -0.807 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.837 5.244 0.661 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.252 4.404 -1.792 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.046 5.922 -0.942 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.588 2.806 0.422 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.265 3.328 0.131 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.212 2.909 -1.242 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.662 4.305 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.394 4.704 1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.602 3.162 0.241 1.00 0.00 H new ATOM 514 N HIS A 35 -2.283 7.075 -2.602 1.00 0.00 N ATOM 515 CA HIS A 35 -1.627 8.328 -2.956 1.00 0.00 C ATOM 516 C HIS A 35 -2.482 9.132 -3.931 1.00 0.00 C ATOM 517 O HIS A 35 -1.977 9.675 -4.915 1.00 0.00 O ATOM 518 CB HIS A 35 -0.254 8.053 -3.570 1.00 0.00 C ATOM 519 CG HIS A 35 0.528 7.002 -2.844 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.901 7.120 -1.522 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.005 5.807 -3.263 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.576 6.044 -1.160 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.653 5.231 -2.198 1.00 0.00 N ATOM 0 H HIS A 35 -2.087 6.302 -3.238 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.499 8.913 -2.045 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.384 7.745 -4.607 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.321 8.979 -3.582 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.689 7.914 -0.918 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.896 5.385 -4.251 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.994 5.860 -0.181 1.00 0.00 H new ATOM 531 N THR A 36 -3.780 9.203 -3.653 1.00 0.00 N ATOM 532 CA THR A 36 -4.705 9.939 -4.506 1.00 0.00 C ATOM 533 C THR A 36 -5.499 10.962 -3.702 1.00 0.00 C ATOM 534 O THR A 36 -5.374 11.038 -2.481 1.00 0.00 O ATOM 535 CB THR A 36 -5.687 8.990 -5.219 1.00 0.00 C ATOM 536 OG1 THR A 36 -6.437 8.245 -4.253 1.00 0.00 O ATOM 537 CG2 THR A 36 -4.943 8.033 -6.139 1.00 0.00 C ATOM 0 H THR A 36 -4.214 8.760 -2.844 1.00 0.00 H new ATOM 0 HA THR A 36 -4.103 10.456 -5.253 1.00 0.00 H new ATOM 0 HB THR A 36 -6.368 9.592 -5.821 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.026 7.364 -4.128 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.657 7.373 -6.631 1.00 0.00 H new ATOM 0 HG22 THR A 36 -4.397 8.602 -6.891 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.242 7.438 -5.554 1.00 0.00 H new ATOM 545 N GLY A 37 -6.316 11.748 -4.396 1.00 0.00 N ATOM 546 CA GLY A 37 -7.119 12.757 -3.730 1.00 0.00 C ATOM 547 C GLY A 37 -6.724 14.166 -4.125 1.00 0.00 C ATOM 548 O GLY A 37 -6.160 14.382 -5.197 1.00 0.00 O ATOM 0 H GLY A 37 -6.436 11.704 -5.408 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.170 12.597 -3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.017 12.644 -2.651 1.00 0.00 H new ATOM 552 N GLU A 38 -7.023 15.128 -3.258 1.00 0.00 N ATOM 553 CA GLU A 38 -6.698 16.525 -3.525 1.00 0.00 C ATOM 554 C GLU A 38 -5.415 16.931 -2.806 1.00 0.00 C ATOM 555 O GLU A 38 -5.086 16.396 -1.747 1.00 0.00 O ATOM 556 CB GLU A 38 -7.850 17.432 -3.087 1.00 0.00 C ATOM 557 CG GLU A 38 -9.168 17.116 -3.774 1.00 0.00 C ATOM 558 CD GLU A 38 -10.265 18.098 -3.410 1.00 0.00 C ATOM 559 OE1 GLU A 38 -10.788 18.009 -2.279 1.00 0.00 O ATOM 560 OE2 GLU A 38 -10.601 18.953 -4.255 1.00 0.00 O ATOM 0 H GLU A 38 -7.489 14.966 -2.365 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.544 16.638 -4.598 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.982 17.343 -2.009 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.583 18.469 -3.291 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.022 17.124 -4.854 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.483 16.108 -3.503 1.00 0.00 H new ATOM 567 N LYS A 39 -4.692 17.881 -3.390 1.00 0.00 N ATOM 568 CA LYS A 39 -3.445 18.362 -2.808 1.00 0.00 C ATOM 569 C LYS A 39 -3.633 19.740 -2.181 1.00 0.00 C ATOM 570 O LYS A 39 -3.461 20.772 -2.830 1.00 0.00 O ATOM 571 CB LYS A 39 -2.349 18.420 -3.874 1.00 0.00 C ATOM 572 CG LYS A 39 -0.942 18.351 -3.305 1.00 0.00 C ATOM 573 CD LYS A 39 0.074 17.986 -4.374 1.00 0.00 C ATOM 574 CE LYS A 39 0.496 19.204 -5.181 1.00 0.00 C ATOM 575 NZ LYS A 39 -0.594 19.682 -6.075 1.00 0.00 N ATOM 0 H LYS A 39 -4.949 18.333 -4.267 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.146 17.664 -2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.490 17.596 -4.573 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.457 19.343 -4.444 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.679 19.313 -2.865 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.909 17.614 -2.503 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.950 17.537 -3.906 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.351 17.236 -5.041 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.787 20.006 -4.503 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.374 18.957 -5.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.188 19.999 -6.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.264 18.907 -6.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.092 20.475 -5.622 1.00 0.00 H new ATOM 589 N PRO A 40 -3.992 19.759 -0.888 1.00 0.00 N ATOM 590 CA PRO A 40 -4.208 21.004 -0.146 1.00 0.00 C ATOM 591 C PRO A 40 -2.910 21.764 0.102 1.00 0.00 C ATOM 592 O PRO A 40 -2.287 21.622 1.155 1.00 0.00 O ATOM 593 CB PRO A 40 -4.809 20.527 1.179 1.00 0.00 C ATOM 594 CG PRO A 40 -4.316 19.130 1.337 1.00 0.00 C ATOM 595 CD PRO A 40 -4.213 18.567 -0.053 1.00 0.00 C ATOM 0 HA PRO A 40 -4.844 21.699 -0.693 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.488 21.156 2.009 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.898 20.562 1.155 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.348 19.112 1.838 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -5.001 18.541 1.947 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.390 17.858 -0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -5.121 18.038 -0.341 1.00 0.00 H new ATOM 603 N SER A 41 -2.506 22.572 -0.874 1.00 0.00 N ATOM 604 CA SER A 41 -1.280 23.352 -0.762 1.00 0.00 C ATOM 605 C SER A 41 -0.218 22.587 0.022 1.00 0.00 C ATOM 606 O SER A 41 0.422 23.134 0.919 1.00 0.00 O ATOM 607 CB SER A 41 -1.563 24.694 -0.084 1.00 0.00 C ATOM 608 OG SER A 41 -0.641 25.684 -0.505 1.00 0.00 O ATOM 0 H SER A 41 -3.010 22.703 -1.751 1.00 0.00 H new ATOM 0 HA SER A 41 -0.903 23.534 -1.768 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.578 25.016 -0.317 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.506 24.577 0.998 1.00 0.00 H new ATOM 0 HG SER A 41 -0.845 26.532 -0.058 1.00 0.00 H new ATOM 614 N GLY A 42 -0.038 21.316 -0.323 1.00 0.00 N ATOM 615 CA GLY A 42 0.947 20.494 0.358 1.00 0.00 C ATOM 616 C GLY A 42 2.325 21.125 0.362 1.00 0.00 C ATOM 617 O GLY A 42 2.758 21.729 -0.620 1.00 0.00 O ATOM 0 H GLY A 42 -0.556 20.840 -1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.626 20.324 1.386 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.999 19.519 -0.126 1.00 0.00 H new ATOM 621 N PRO A 43 3.038 20.990 1.490 1.00 0.00 N ATOM 622 CA PRO A 43 4.385 21.546 1.646 1.00 0.00 C ATOM 623 C PRO A 43 5.416 20.817 0.791 1.00 0.00 C ATOM 624 O PRO A 43 6.503 21.335 0.536 1.00 0.00 O ATOM 625 CB PRO A 43 4.684 21.341 3.133 1.00 0.00 C ATOM 626 CG PRO A 43 3.831 20.188 3.536 1.00 0.00 C ATOM 627 CD PRO A 43 2.584 20.284 2.700 1.00 0.00 C ATOM 0 HA PRO A 43 4.435 22.587 1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.740 21.129 3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.443 22.233 3.712 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.345 19.243 3.363 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.593 20.231 4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.182 19.299 2.463 1.00 0.00 H new ATOM 0 HD3 PRO A 43 1.796 20.834 3.215 1.00 0.00 H new ATOM 635 N SER A 44 5.067 19.612 0.351 1.00 0.00 N ATOM 636 CA SER A 44 5.964 18.810 -0.474 1.00 0.00 C ATOM 637 C SER A 44 7.372 18.793 0.114 1.00 0.00 C ATOM 638 O SER A 44 8.351 19.052 -0.585 1.00 0.00 O ATOM 639 CB SER A 44 6.002 19.356 -1.902 1.00 0.00 C ATOM 640 OG SER A 44 4.993 18.764 -2.702 1.00 0.00 O ATOM 0 H SER A 44 4.170 19.170 0.552 1.00 0.00 H new ATOM 0 HA SER A 44 5.584 17.788 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.869 20.438 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.980 19.162 -2.343 1.00 0.00 H new ATOM 0 HG SER A 44 5.038 19.131 -3.610 1.00 0.00 H new ATOM 646 N SER A 45 7.464 18.485 1.404 1.00 0.00 N ATOM 647 CA SER A 45 8.751 18.437 2.088 1.00 0.00 C ATOM 648 C SER A 45 9.033 17.034 2.617 1.00 0.00 C ATOM 649 O SER A 45 8.222 16.122 2.455 1.00 0.00 O ATOM 650 CB SER A 45 8.777 19.443 3.240 1.00 0.00 C ATOM 651 OG SER A 45 7.715 19.207 4.148 1.00 0.00 O ATOM 0 H SER A 45 6.663 18.265 1.996 1.00 0.00 H new ATOM 0 HA SER A 45 9.527 18.698 1.369 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.730 19.375 3.765 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.703 20.456 2.844 1.00 0.00 H new ATOM 0 HG SER A 45 7.755 19.862 4.876 1.00 0.00 H new ATOM 657 N GLY A 46 10.190 16.868 3.251 1.00 0.00 N ATOM 658 CA GLY A 46 10.560 15.574 3.794 1.00 0.00 C ATOM 659 C GLY A 46 9.670 15.154 4.946 1.00 0.00 C ATOM 660 O GLY A 46 8.516 15.577 4.998 1.00 0.00 O ATOM 0 H GLY A 46 10.878 17.607 3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.507 14.824 3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.596 15.608 4.132 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.677 3.479 -2.172 1.00 0.00 ZN