USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 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 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 56 ASN : amide:sc= 1.16 K(o=2.2,f=-0.072) USER MOD Set 1.2: A 70 HEC O2D : rot -140:sc= 1 USER MOD Set 2.1: A 8 ASN : amide:sc= -0.539 K(o=-0.16,f=-2.4!) USER MOD Set 2.2: A 71 HEC O2D : rot -149:sc= 0.379 USER MOD Set 3.1: A 6 TYR OH : rot 0:sc= 0.983 USER MOD Set 3.2: A 69 HEC O2D : rot -82:sc= 1.28 USER MOD Set 4.1: A 5 THR OG1 : rot 21:sc= 1.59 USER MOD Set 4.2: A 14 THR OG1 : rot -56:sc= 0.832 USER MOD Single : A 1 ALA N :NH3+ -178:sc= 1.18 (180deg=1.12) USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= -0.37 (180deg=-0.561) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.34 K(o=-0.34,f=-4.6!) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 1.11 (180deg=0.241) USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= 1.06 (180deg=0.471) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00437 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= -0.0416 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 138:sc= -0.359 (180deg=-1.76) USER MOD Single : A 55 SER OG : rot 23:sc= 0.609 USER MOD Single : A 57 ASN : amide:sc= -2.57 K(o=-2.6,f=-6.5!) USER MOD Single : A 60 THR OG1 : rot 80:sc= 1.21 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2A : rot 165:sc= -0.306 USER MOD Single : A 70 HEC O2A : rot 166:sc= -0.206 USER MOD Single : A 71 HEC O2A : rot -38:sc= 0.926 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.010 -10.387 -12.010 1.00 0.00 N ATOM 2 CA ALA A 1 -4.934 -10.438 -11.010 1.00 0.00 C ATOM 3 C ALA A 1 -4.866 -9.001 -10.591 1.00 0.00 C ATOM 4 O ALA A 1 -5.970 -8.477 -10.434 1.00 0.00 O ATOM 5 CB ALA A 1 -5.316 -11.246 -9.770 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.194 -11.345 -12.372 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.875 -10.011 -11.571 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.724 -9.769 -12.796 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.025 -10.889 -11.408 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.483 -11.249 -9.067 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.189 -10.796 -9.297 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.549 -12.270 -10.061 1.00 0.00 H new ATOM 13 N ASP A 2 -3.698 -8.360 -10.562 1.00 0.00 N ATOM 14 CA ASP A 2 -3.612 -6.919 -10.778 1.00 0.00 C ATOM 15 C ASP A 2 -3.950 -6.117 -9.519 1.00 0.00 C ATOM 16 O ASP A 2 -3.331 -5.085 -9.255 1.00 0.00 O ATOM 17 CB ASP A 2 -4.487 -6.490 -11.985 1.00 0.00 C ATOM 18 CG ASP A 2 -4.331 -7.391 -13.212 1.00 0.00 C ATOM 19 OD1 ASP A 2 -3.425 -7.103 -14.017 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.085 -8.394 -13.287 1.00 0.00 O ATOM 0 H ASP A 2 -2.801 -8.816 -10.391 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.573 -6.689 -11.015 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.533 -6.485 -11.680 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.231 -5.467 -12.262 1.00 0.00 H new ATOM 25 N VAL A 3 -4.906 -6.615 -8.739 1.00 0.00 N ATOM 26 CA VAL A 3 -5.441 -6.023 -7.534 1.00 0.00 C ATOM 27 C VAL A 3 -5.644 -7.167 -6.539 1.00 0.00 C ATOM 28 O VAL A 3 -5.883 -8.306 -6.944 1.00 0.00 O ATOM 29 CB VAL A 3 -6.736 -5.260 -7.878 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.875 -6.186 -8.326 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.216 -4.400 -6.708 1.00 0.00 C ATOM 0 H VAL A 3 -5.353 -7.506 -8.955 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.773 -5.289 -7.084 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.476 -4.614 -8.717 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.759 -5.591 -8.554 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.568 -6.736 -9.216 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.108 -6.890 -7.527 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.131 -3.879 -6.991 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.413 -5.037 -5.845 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.447 -3.671 -6.453 1.00 0.00 H new ATOM 41 N VAL A 4 -5.491 -6.869 -5.251 1.00 0.00 N ATOM 42 CA VAL A 4 -5.607 -7.780 -4.118 1.00 0.00 C ATOM 43 C VAL A 4 -6.450 -7.058 -3.052 1.00 0.00 C ATOM 44 O VAL A 4 -6.687 -5.857 -3.167 1.00 0.00 O ATOM 45 CB VAL A 4 -4.177 -8.156 -3.665 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.119 -8.843 -2.297 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.506 -9.074 -4.698 1.00 0.00 C ATOM 0 H VAL A 4 -5.267 -5.920 -4.952 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.111 -8.719 -4.348 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.646 -7.208 -3.580 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.083 -9.075 -2.050 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.533 -8.179 -1.538 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.700 -9.765 -2.328 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.501 -9.327 -4.361 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.092 -9.986 -4.809 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.448 -8.561 -5.658 1.00 0.00 H new ATOM 57 N THR A 5 -6.964 -7.746 -2.030 1.00 0.00 N ATOM 58 CA THR A 5 -7.762 -7.136 -0.968 1.00 0.00 C ATOM 59 C THR A 5 -7.636 -8.003 0.284 1.00 0.00 C ATOM 60 O THR A 5 -7.464 -9.212 0.144 1.00 0.00 O ATOM 61 CB THR A 5 -9.222 -6.967 -1.442 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.311 -5.860 -2.324 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.235 -6.747 -0.311 1.00 0.00 C ATOM 0 H THR A 5 -6.836 -8.752 -1.917 1.00 0.00 H new ATOM 0 HA THR A 5 -7.400 -6.137 -0.724 1.00 0.00 H new ATOM 0 HB THR A 5 -9.479 -7.907 -1.930 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.426 -5.668 -2.699 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.234 -6.638 -0.733 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.218 -7.602 0.364 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.974 -5.844 0.241 1.00 0.00 H new ATOM 71 N TYR A 6 -7.667 -7.385 1.474 1.00 0.00 N ATOM 72 CA TYR A 6 -7.630 -8.084 2.758 1.00 0.00 C ATOM 73 C TYR A 6 -8.757 -7.576 3.666 1.00 0.00 C ATOM 74 O TYR A 6 -9.005 -6.368 3.768 1.00 0.00 O ATOM 75 CB TYR A 6 -6.293 -7.876 3.486 1.00 0.00 C ATOM 76 CG TYR A 6 -5.079 -8.679 3.031 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.629 -8.650 1.697 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.330 -9.397 3.988 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.519 -9.418 1.305 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.208 -10.149 3.598 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.815 -10.177 2.252 1.00 0.00 C ATOM 82 OH TYR A 6 -1.850 -11.044 1.837 1.00 0.00 O ATOM 0 H TYR A 6 -7.719 -6.371 1.568 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.754 -9.146 2.547 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.037 -6.819 3.412 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.455 -8.091 4.542 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.139 -8.034 0.971 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.621 -9.368 5.028 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.207 -9.424 0.271 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.648 -10.705 4.335 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.780 -11.012 0.860 1.00 0.00 H new ATOM 92 N GLU A 7 -9.402 -8.507 4.368 1.00 0.00 N ATOM 93 CA GLU A 7 -10.472 -8.278 5.322 1.00 0.00 C ATOM 94 C GLU A 7 -9.937 -7.539 6.555 1.00 0.00 C ATOM 95 O GLU A 7 -9.068 -8.060 7.247 1.00 0.00 O ATOM 96 CB GLU A 7 -11.095 -9.630 5.707 1.00 0.00 C ATOM 97 CG GLU A 7 -11.861 -10.305 4.553 1.00 0.00 C ATOM 98 CD GLU A 7 -10.997 -10.722 3.366 1.00 0.00 C ATOM 99 OE1 GLU A 7 -9.803 -11.016 3.603 1.00 0.00 O ATOM 100 OE2 GLU A 7 -11.540 -10.703 2.242 1.00 0.00 O ATOM 0 H GLU A 7 -9.174 -9.497 4.276 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.242 -7.650 4.873 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.306 -10.300 6.050 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.775 -9.482 6.546 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.370 -11.187 4.941 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.633 -9.621 4.200 1.00 0.00 H new ATOM 107 N ASN A 8 -10.438 -6.326 6.830 1.00 0.00 N ATOM 108 CA ASN A 8 -9.973 -5.477 7.931 1.00 0.00 C ATOM 109 C ASN A 8 -11.189 -4.898 8.647 1.00 0.00 C ATOM 110 O ASN A 8 -12.195 -4.592 8.012 1.00 0.00 O ATOM 111 CB ASN A 8 -9.110 -4.312 7.423 1.00 0.00 C ATOM 112 CG ASN A 8 -7.692 -4.702 7.013 1.00 0.00 C ATOM 113 OD1 ASN A 8 -6.729 -4.178 7.562 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.533 -5.590 6.042 1.00 0.00 N ATOM 0 H ASN A 8 -11.189 -5.903 6.284 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.368 -6.088 8.601 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.608 -3.854 6.568 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.053 -3.553 8.203 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.595 -5.850 5.737 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.349 -6.013 5.599 1.00 0.00 H new ATOM 121 N LYS A 9 -11.094 -4.715 9.965 1.00 0.00 N ATOM 122 CA LYS A 9 -12.203 -4.247 10.787 1.00 0.00 C ATOM 123 C LYS A 9 -12.474 -2.768 10.541 1.00 0.00 C ATOM 124 O LYS A 9 -13.633 -2.369 10.467 1.00 0.00 O ATOM 125 CB LYS A 9 -11.937 -4.485 12.281 1.00 0.00 C ATOM 126 CG LYS A 9 -11.820 -5.974 12.647 1.00 0.00 C ATOM 127 CD LYS A 9 -13.175 -6.693 12.769 1.00 0.00 C ATOM 128 CE LYS A 9 -13.787 -6.635 14.179 1.00 0.00 C ATOM 129 NZ LYS A 9 -14.037 -5.257 14.646 1.00 0.00 N ATOM 0 H LYS A 9 -10.238 -4.889 10.492 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.083 -4.823 10.499 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.017 -3.975 12.565 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.743 -4.037 12.863 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.219 -6.478 11.890 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.285 -6.065 13.592 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.875 -6.250 12.061 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.049 -7.737 12.481 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.725 -7.190 14.184 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.118 -7.134 14.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.614 -5.283 15.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.130 -4.789 14.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.543 -4.727 13.908 1.00 0.00 H new ATOM 143 N LYS A 10 -11.427 -1.938 10.459 1.00 0.00 N ATOM 144 CA LYS A 10 -11.628 -0.516 10.199 1.00 0.00 C ATOM 145 C LYS A 10 -12.287 -0.286 8.840 1.00 0.00 C ATOM 146 O LYS A 10 -13.036 0.675 8.680 1.00 0.00 O ATOM 147 CB LYS A 10 -10.297 0.238 10.272 1.00 0.00 C ATOM 148 CG LYS A 10 -9.747 0.284 11.701 1.00 0.00 C ATOM 149 CD LYS A 10 -10.076 1.579 12.460 1.00 0.00 C ATOM 150 CE LYS A 10 -11.587 1.785 12.648 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.895 2.935 13.521 1.00 0.00 N ATOM 0 H LYS A 10 -10.453 -2.223 10.567 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.296 -0.131 10.970 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.570 -0.244 9.618 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.434 1.254 9.902 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.146 -0.563 12.260 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.664 0.161 11.666 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.592 1.557 13.436 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.662 2.429 11.918 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.054 1.936 11.675 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.024 0.882 13.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.926 3.032 13.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.473 2.781 14.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.503 3.803 13.103 1.00 0.00 H new ATOM 165 N GLY A 11 -11.981 -1.151 7.876 1.00 0.00 N ATOM 166 CA GLY A 11 -12.497 -1.085 6.525 1.00 0.00 C ATOM 167 C GLY A 11 -11.583 -1.930 5.652 1.00 0.00 C ATOM 168 O GLY A 11 -10.385 -1.646 5.591 1.00 0.00 O ATOM 0 H GLY A 11 -11.348 -1.937 8.025 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.520 -1.459 6.485 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.520 -0.054 6.172 1.00 0.00 H new ATOM 172 N ASN A 12 -12.134 -2.982 5.033 1.00 0.00 N ATOM 173 CA ASN A 12 -11.419 -3.864 4.112 1.00 0.00 C ATOM 174 C ASN A 12 -10.559 -3.035 3.172 1.00 0.00 C ATOM 175 O ASN A 12 -11.058 -2.096 2.553 1.00 0.00 O ATOM 176 CB ASN A 12 -12.397 -4.715 3.289 1.00 0.00 C ATOM 177 CG ASN A 12 -12.954 -5.891 4.080 1.00 0.00 C ATOM 178 OD1 ASN A 12 -12.899 -5.909 5.306 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.460 -6.907 3.386 1.00 0.00 N ATOM 0 H ASN A 12 -13.110 -3.246 5.164 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.790 -4.532 4.701 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.221 -4.088 2.948 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.890 -5.087 2.399 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.816 -7.730 3.872 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -13.492 -6.863 2.367 1.00 0.00 H new ATOM 186 N VAL A 13 -9.272 -3.363 3.093 1.00 0.00 N ATOM 187 CA VAL A 13 -8.326 -2.583 2.319 1.00 0.00 C ATOM 188 C VAL A 13 -8.079 -3.304 0.999 1.00 0.00 C ATOM 189 O VAL A 13 -7.858 -4.517 0.985 1.00 0.00 O ATOM 190 CB VAL A 13 -7.046 -2.342 3.132 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.243 -3.625 3.335 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.149 -1.301 2.454 1.00 0.00 C ATOM 0 H VAL A 13 -8.863 -4.172 3.562 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.723 -1.594 2.091 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.368 -1.973 4.106 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.347 -3.405 3.915 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.852 -4.354 3.870 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.957 -4.032 2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.250 -1.151 3.052 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.870 -1.653 1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.688 -0.358 2.366 1.00 0.00 H new ATOM 202 N THR A 14 -8.109 -2.546 -0.095 1.00 0.00 N ATOM 203 CA THR A 14 -7.713 -3.010 -1.409 1.00 0.00 C ATOM 204 C THR A 14 -6.258 -2.610 -1.636 1.00 0.00 C ATOM 205 O THR A 14 -5.869 -1.468 -1.391 1.00 0.00 O ATOM 206 CB THR A 14 -8.692 -2.478 -2.463 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.952 -3.072 -2.218 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.271 -2.817 -3.894 1.00 0.00 C ATOM 0 H THR A 14 -8.417 -1.574 -0.085 1.00 0.00 H new ATOM 0 HA THR A 14 -7.762 -4.096 -1.492 1.00 0.00 H new ATOM 0 HB THR A 14 -8.717 -1.391 -2.380 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.862 -4.048 -2.231 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.003 -2.414 -4.594 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.294 -2.380 -4.099 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.216 -3.899 -4.010 1.00 0.00 H new ATOM 216 N PHE A 15 -5.461 -3.586 -2.065 1.00 0.00 N ATOM 217 CA PHE A 15 -4.074 -3.447 -2.459 1.00 0.00 C ATOM 218 C PHE A 15 -4.061 -3.454 -3.978 1.00 0.00 C ATOM 219 O PHE A 15 -4.774 -4.246 -4.586 1.00 0.00 O ATOM 220 CB PHE A 15 -3.283 -4.664 -1.978 1.00 0.00 C ATOM 221 CG PHE A 15 -3.002 -4.754 -0.494 1.00 0.00 C ATOM 222 CD1 PHE A 15 -4.035 -5.092 0.399 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.666 -4.802 -0.059 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.723 -5.532 1.695 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.359 -5.276 1.227 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.387 -5.687 2.086 1.00 0.00 C ATOM 0 H PHE A 15 -5.791 -4.547 -2.149 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.637 -2.540 -2.041 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.826 -5.561 -2.276 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.329 -4.679 -2.506 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.066 -5.013 0.088 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.874 -4.474 -0.715 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.517 -5.752 2.394 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.331 -5.324 1.554 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.150 -6.122 3.046 1.00 0.00 H new ATOM 236 N ASP A 16 -3.227 -2.625 -4.591 1.00 0.00 N ATOM 237 CA ASP A 16 -3.128 -2.529 -6.030 1.00 0.00 C ATOM 238 C ASP A 16 -1.730 -2.999 -6.379 1.00 0.00 C ATOM 239 O ASP A 16 -0.765 -2.516 -5.785 1.00 0.00 O ATOM 240 CB ASP A 16 -3.307 -1.070 -6.417 1.00 0.00 C ATOM 241 CG ASP A 16 -4.761 -0.630 -6.458 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.513 -1.243 -7.243 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.078 0.333 -5.728 1.00 0.00 O ATOM 0 H ASP A 16 -2.597 -1.997 -4.093 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.879 -3.124 -6.551 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.766 -0.445 -5.707 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.857 -0.904 -7.396 1.00 0.00 H new ATOM 248 N HIS A 17 -1.619 -3.953 -7.303 1.00 0.00 N ATOM 249 CA HIS A 17 -0.341 -4.538 -7.663 1.00 0.00 C ATOM 250 C HIS A 17 0.039 -4.043 -9.049 1.00 0.00 C ATOM 251 O HIS A 17 0.973 -3.253 -9.192 1.00 0.00 O ATOM 252 CB HIS A 17 -0.408 -6.073 -7.546 1.00 0.00 C ATOM 253 CG HIS A 17 0.876 -6.712 -7.067 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.409 -7.886 -7.549 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.756 -6.212 -6.139 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.601 -8.060 -6.955 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.867 -7.059 -6.098 1.00 0.00 N ATOM 0 H HIS A 17 -2.412 -4.336 -7.817 1.00 0.00 H new ATOM 0 HA HIS A 17 0.446 -4.226 -6.977 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.212 -6.340 -6.860 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.668 -6.490 -8.519 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.978 -8.509 -8.232 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.615 -5.321 -5.545 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.260 -8.895 -7.142 1.00 0.00 H new ATOM 265 N LYS A 18 -0.726 -4.448 -10.065 1.00 0.00 N ATOM 266 CA LYS A 18 -0.479 -3.932 -11.401 1.00 0.00 C ATOM 267 C LYS A 18 -0.878 -2.466 -11.425 1.00 0.00 C ATOM 268 O LYS A 18 -0.069 -1.627 -11.798 1.00 0.00 O ATOM 269 CB LYS A 18 -1.216 -4.716 -12.486 1.00 0.00 C ATOM 270 CG LYS A 18 -0.507 -6.034 -12.840 1.00 0.00 C ATOM 271 CD LYS A 18 0.221 -5.937 -14.190 1.00 0.00 C ATOM 272 CE LYS A 18 1.373 -4.919 -14.175 1.00 0.00 C ATOM 273 NZ LYS A 18 1.880 -4.632 -15.531 1.00 0.00 N ATOM 0 H LYS A 18 -1.497 -5.111 -9.988 1.00 0.00 H new ATOM 0 HA LYS A 18 0.582 -4.044 -11.625 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.230 -4.931 -12.150 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.301 -4.100 -13.381 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.208 -6.285 -12.057 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.237 -6.843 -12.876 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.613 -6.918 -14.457 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.494 -5.658 -14.964 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.031 -3.993 -13.713 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.186 -5.302 -13.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.808 -4.167 -15.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.976 -5.522 -16.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.214 -4.005 -16.025 1.00 0.00 H new ATOM 287 N ALA A 19 -2.100 -2.159 -10.988 1.00 0.00 N ATOM 288 CA ALA A 19 -2.631 -0.802 -11.008 1.00 0.00 C ATOM 289 C ALA A 19 -1.648 0.222 -10.421 1.00 0.00 C ATOM 290 O ALA A 19 -1.568 1.340 -10.923 1.00 0.00 O ATOM 291 CB ALA A 19 -3.990 -0.774 -10.308 1.00 0.00 C ATOM 0 H ALA A 19 -2.749 -2.849 -10.610 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.771 -0.502 -12.047 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.386 0.241 -10.323 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.680 -1.441 -10.826 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.874 -1.103 -9.275 1.00 0.00 H new ATOM 297 N HIS A 20 -0.870 -0.153 -9.395 1.00 0.00 N ATOM 298 CA HIS A 20 0.250 0.681 -8.962 1.00 0.00 C ATOM 299 C HIS A 20 1.432 0.533 -9.927 1.00 0.00 C ATOM 300 O HIS A 20 1.863 1.522 -10.523 1.00 0.00 O ATOM 301 CB HIS A 20 0.629 0.400 -7.496 1.00 0.00 C ATOM 302 CG HIS A 20 -0.320 1.056 -6.519 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.628 1.344 -6.800 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.047 1.585 -5.280 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.145 1.969 -5.739 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.224 2.163 -4.775 1.00 0.00 N ATOM 0 H HIS A 20 -0.995 -1.013 -8.861 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.059 1.726 -8.994 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.635 -0.677 -7.325 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.642 0.758 -7.310 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.120 1.121 -7.665 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.910 1.561 -4.780 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.176 2.281 -5.663 1.00 0.00 H new ATOM 314 N ALA A 21 1.973 -0.683 -10.080 1.00 0.00 N ATOM 315 CA ALA A 21 3.179 -0.945 -10.864 1.00 0.00 C ATOM 316 C ALA A 21 3.200 -0.263 -12.238 1.00 0.00 C ATOM 317 O ALA A 21 4.253 0.210 -12.657 1.00 0.00 O ATOM 318 CB ALA A 21 3.396 -2.449 -11.022 1.00 0.00 C ATOM 0 H ALA A 21 1.577 -1.521 -9.655 1.00 0.00 H new ATOM 0 HA ALA A 21 3.999 -0.503 -10.297 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.298 -2.627 -11.608 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.506 -2.906 -10.039 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.539 -2.889 -11.532 1.00 0.00 H new ATOM 324 N GLU A 22 2.057 -0.202 -12.930 1.00 0.00 N ATOM 325 CA GLU A 22 1.898 0.472 -14.215 1.00 0.00 C ATOM 326 C GLU A 22 2.549 1.858 -14.224 1.00 0.00 C ATOM 327 O GLU A 22 3.105 2.274 -15.242 1.00 0.00 O ATOM 328 CB GLU A 22 0.405 0.601 -14.551 1.00 0.00 C ATOM 329 CG GLU A 22 -0.232 -0.746 -14.914 1.00 0.00 C ATOM 330 CD GLU A 22 0.277 -1.300 -16.236 1.00 0.00 C ATOM 331 OE1 GLU A 22 0.246 -0.543 -17.226 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.712 -2.475 -16.226 1.00 0.00 O ATOM 0 H GLU A 22 1.195 -0.634 -12.598 1.00 0.00 H new ATOM 0 HA GLU A 22 2.401 -0.134 -14.968 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.121 1.030 -13.698 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.281 1.294 -15.383 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.028 -1.465 -14.121 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.314 -0.629 -14.967 1.00 0.00 H new ATOM 339 N LYS A 23 2.433 2.611 -13.128 1.00 0.00 N ATOM 340 CA LYS A 23 3.058 3.923 -12.981 1.00 0.00 C ATOM 341 C LYS A 23 4.226 3.887 -11.992 1.00 0.00 C ATOM 342 O LYS A 23 5.122 4.720 -12.098 1.00 0.00 O ATOM 343 CB LYS A 23 1.998 4.956 -12.590 1.00 0.00 C ATOM 344 CG LYS A 23 0.910 5.143 -13.663 1.00 0.00 C ATOM 345 CD LYS A 23 1.315 6.054 -14.840 1.00 0.00 C ATOM 346 CE LYS A 23 1.462 5.359 -16.209 1.00 0.00 C ATOM 347 NZ LYS A 23 2.745 4.648 -16.384 1.00 0.00 N ATOM 0 H LYS A 23 1.896 2.322 -12.310 1.00 0.00 H new ATOM 0 HA LYS A 23 3.486 4.218 -13.939 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.529 4.650 -11.655 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.484 5.914 -12.404 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.635 4.164 -14.057 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.020 5.558 -13.190 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.572 6.846 -14.934 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.262 6.534 -14.594 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.644 4.649 -16.335 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.361 6.105 -16.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.909 4.472 -17.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.519 5.230 -16.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.712 3.741 -15.876 1.00 0.00 H new ATOM 361 N LEU A 24 4.217 2.946 -11.043 1.00 0.00 N ATOM 362 CA LEU A 24 5.295 2.762 -10.084 1.00 0.00 C ATOM 363 C LEU A 24 6.367 1.826 -10.652 1.00 0.00 C ATOM 364 O LEU A 24 7.162 2.234 -11.495 1.00 0.00 O ATOM 365 CB LEU A 24 4.704 2.309 -8.735 1.00 0.00 C ATOM 366 CG LEU A 24 4.260 3.530 -7.927 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.925 3.290 -7.221 1.00 0.00 C ATOM 368 CD2 LEU A 24 5.364 3.759 -6.902 1.00 0.00 C ATOM 0 H LEU A 24 3.449 2.286 -10.923 1.00 0.00 H new ATOM 0 HA LEU A 24 5.810 3.704 -9.897 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.856 1.645 -8.904 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.447 1.741 -8.175 1.00 0.00 H new ATOM 0 HG LEU A 24 4.108 4.392 -8.576 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.646 4.181 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.156 3.072 -7.962 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.021 2.445 -6.539 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.114 4.622 -6.284 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.462 2.876 -6.270 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.307 3.943 -7.417 1.00 0.00 H new ATOM 380 N GLY A 25 6.437 0.593 -10.151 1.00 0.00 N ATOM 381 CA GLY A 25 7.561 -0.298 -10.323 1.00 0.00 C ATOM 382 C GLY A 25 7.584 -1.201 -9.094 1.00 0.00 C ATOM 383 O GLY A 25 6.753 -1.043 -8.199 1.00 0.00 O ATOM 0 H GLY A 25 5.684 0.183 -9.598 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.455 -0.885 -11.235 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.492 0.263 -10.411 1.00 0.00 H new ATOM 387 N CYS A 26 8.495 -2.168 -9.071 1.00 0.00 N ATOM 388 CA CYS A 26 8.553 -3.199 -8.047 1.00 0.00 C ATOM 389 C CYS A 26 9.318 -2.657 -6.846 1.00 0.00 C ATOM 390 O CYS A 26 8.790 -2.590 -5.733 1.00 0.00 O ATOM 391 CB CYS A 26 9.145 -4.468 -8.620 1.00 0.00 C ATOM 392 SG CYS A 26 8.488 -4.874 -10.274 1.00 0.00 S ATOM 0 H CYS A 26 9.226 -2.257 -9.777 1.00 0.00 H new ATOM 0 HA CYS A 26 7.553 -3.464 -7.702 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.228 -4.363 -8.681 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.943 -5.296 -7.941 1.00 0.00 H new ATOM 397 N ASP A 27 10.534 -2.173 -7.106 1.00 0.00 N ATOM 398 CA ASP A 27 11.450 -1.584 -6.139 1.00 0.00 C ATOM 399 C ASP A 27 10.909 -0.307 -5.477 1.00 0.00 C ATOM 400 O ASP A 27 11.561 0.271 -4.613 1.00 0.00 O ATOM 401 CB ASP A 27 12.795 -1.318 -6.829 1.00 0.00 C ATOM 402 CG ASP A 27 13.299 -2.554 -7.557 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.684 -2.856 -8.605 1.00 0.00 O ATOM 404 OD2 ASP A 27 14.236 -3.196 -7.034 1.00 0.00 O ATOM 0 H ASP A 27 10.923 -2.184 -8.049 1.00 0.00 H new ATOM 0 HA ASP A 27 11.575 -2.299 -5.326 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.686 -0.496 -7.537 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.530 -1.005 -6.088 1.00 0.00 H new ATOM 409 N ALA A 28 9.724 0.158 -5.884 1.00 0.00 N ATOM 410 CA ALA A 28 9.023 1.233 -5.204 1.00 0.00 C ATOM 411 C ALA A 28 8.403 0.757 -3.886 1.00 0.00 C ATOM 412 O ALA A 28 8.160 1.574 -3.002 1.00 0.00 O ATOM 413 CB ALA A 28 7.943 1.795 -6.124 1.00 0.00 C ATOM 0 H ALA A 28 9.229 -0.207 -6.698 1.00 0.00 H new ATOM 0 HA ALA A 28 9.744 2.014 -4.963 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.416 2.602 -5.615 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.404 2.179 -7.034 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.237 1.005 -6.381 1.00 0.00 H new ATOM 419 N CYS A 29 8.102 -0.544 -3.779 1.00 0.00 N ATOM 420 CA CYS A 29 7.509 -1.156 -2.592 1.00 0.00 C ATOM 421 C CYS A 29 8.441 -2.245 -2.063 1.00 0.00 C ATOM 422 O CYS A 29 8.732 -2.300 -0.870 1.00 0.00 O ATOM 423 CB CYS A 29 6.158 -1.739 -2.920 1.00 0.00 C ATOM 424 SG CYS A 29 4.946 -0.453 -3.326 1.00 0.00 S ATOM 0 H CYS A 29 8.269 -1.210 -4.533 1.00 0.00 H new ATOM 0 HA CYS A 29 7.375 -0.393 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.254 -2.426 -3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.799 -2.322 -2.072 1.00 0.00 H new ATOM 429 N HIS A 30 8.892 -3.128 -2.957 1.00 0.00 N ATOM 430 CA HIS A 30 9.916 -4.119 -2.687 1.00 0.00 C ATOM 431 C HIS A 30 11.293 -3.469 -2.884 1.00 0.00 C ATOM 432 O HIS A 30 11.393 -2.247 -2.918 1.00 0.00 O ATOM 433 CB HIS A 30 9.689 -5.275 -3.664 1.00 0.00 C ATOM 434 CG HIS A 30 8.302 -5.861 -3.591 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.874 -6.806 -2.686 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.298 -5.664 -4.504 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.646 -7.185 -3.069 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.243 -6.515 -4.164 1.00 0.00 N ATOM 0 H HIS A 30 8.540 -3.168 -3.913 1.00 0.00 H new ATOM 0 HA HIS A 30 9.870 -4.496 -1.665 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.873 -4.924 -4.679 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.418 -6.060 -3.461 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.392 -7.152 -1.878 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.319 -4.975 -5.336 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.055 -7.934 -2.562 1.00 0.00 H new ATOM 446 N GLU A 31 12.340 -4.280 -3.066 1.00 0.00 N ATOM 447 CA GLU A 31 13.654 -3.840 -3.512 1.00 0.00 C ATOM 448 C GLU A 31 14.406 -5.078 -4.008 1.00 0.00 C ATOM 449 O GLU A 31 14.430 -6.085 -3.303 1.00 0.00 O ATOM 450 CB GLU A 31 14.404 -3.156 -2.354 1.00 0.00 C ATOM 451 CG GLU A 31 15.705 -2.484 -2.820 1.00 0.00 C ATOM 452 CD GLU A 31 16.484 -1.847 -1.673 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.974 -1.882 -0.532 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.591 -1.342 -1.960 1.00 0.00 O ATOM 0 H GLU A 31 12.290 -5.285 -2.901 1.00 0.00 H new ATOM 0 HA GLU A 31 13.571 -3.109 -4.317 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.756 -2.409 -1.895 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.634 -3.895 -1.586 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.334 -3.224 -3.314 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.469 -1.721 -3.561 1.00 0.00 H new ATOM 461 N GLY A 32 14.992 -5.021 -5.208 1.00 0.00 N ATOM 462 CA GLY A 32 16.009 -5.948 -5.686 1.00 0.00 C ATOM 463 C GLY A 32 15.651 -7.426 -5.522 1.00 0.00 C ATOM 464 O GLY A 32 16.360 -8.155 -4.832 1.00 0.00 O ATOM 0 H GLY A 32 14.760 -4.302 -5.893 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.197 -5.748 -6.741 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.940 -5.752 -5.154 1.00 0.00 H new ATOM 468 N THR A 33 14.611 -7.875 -6.234 1.00 0.00 N ATOM 469 CA THR A 33 14.044 -9.222 -6.257 1.00 0.00 C ATOM 470 C THR A 33 12.942 -9.335 -5.194 1.00 0.00 C ATOM 471 O THR A 33 13.245 -9.545 -4.021 1.00 0.00 O ATOM 472 CB THR A 33 15.101 -10.324 -6.090 1.00 0.00 C ATOM 473 OG1 THR A 33 16.203 -10.085 -6.941 1.00 0.00 O ATOM 474 CG2 THR A 33 14.526 -11.710 -6.403 1.00 0.00 C ATOM 0 H THR A 33 14.104 -7.250 -6.861 1.00 0.00 H new ATOM 0 HA THR A 33 13.611 -9.380 -7.245 1.00 0.00 H new ATOM 0 HB THR A 33 15.423 -10.304 -5.049 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.868 -10.795 -6.822 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.303 -12.464 -6.274 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.699 -11.922 -5.726 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.167 -11.731 -7.432 1.00 0.00 H new ATOM 482 N PRO A 34 11.661 -9.189 -5.569 1.00 0.00 N ATOM 483 CA PRO A 34 10.562 -9.248 -4.620 1.00 0.00 C ATOM 484 C PRO A 34 10.297 -10.688 -4.171 1.00 0.00 C ATOM 485 O PRO A 34 10.866 -11.637 -4.710 1.00 0.00 O ATOM 486 CB PRO A 34 9.367 -8.654 -5.367 1.00 0.00 C ATOM 487 CG PRO A 34 9.643 -9.042 -6.815 1.00 0.00 C ATOM 488 CD PRO A 34 11.164 -8.956 -6.917 1.00 0.00 C ATOM 0 HA PRO A 34 10.776 -8.696 -3.705 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.423 -9.066 -5.011 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.310 -7.573 -5.242 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.281 -10.045 -7.039 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.154 -8.363 -7.514 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.553 -9.700 -7.612 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.477 -7.980 -7.287 1.00 0.00 H new ATOM 496 N ALA A 35 9.413 -10.841 -3.181 1.00 0.00 N ATOM 497 CA ALA A 35 9.076 -12.130 -2.582 1.00 0.00 C ATOM 498 C ALA A 35 7.733 -12.065 -1.861 1.00 0.00 C ATOM 499 O ALA A 35 6.901 -12.954 -1.994 1.00 0.00 O ATOM 500 CB ALA A 35 10.189 -12.570 -1.622 1.00 0.00 C ATOM 0 H ALA A 35 8.905 -10.059 -2.769 1.00 0.00 H new ATOM 0 HA ALA A 35 8.988 -12.869 -3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.929 -13.532 -1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.126 -12.664 -2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.303 -11.827 -0.833 1.00 0.00 H new ATOM 506 N LYS A 36 7.562 -11.000 -1.082 1.00 0.00 N ATOM 507 CA LYS A 36 6.419 -10.601 -0.282 1.00 0.00 C ATOM 508 C LYS A 36 6.689 -9.185 0.238 1.00 0.00 C ATOM 509 O LYS A 36 7.690 -8.583 -0.156 1.00 0.00 O ATOM 510 CB LYS A 36 6.204 -11.602 0.841 1.00 0.00 C ATOM 511 CG LYS A 36 7.406 -11.722 1.772 1.00 0.00 C ATOM 512 CD LYS A 36 7.013 -12.610 2.949 1.00 0.00 C ATOM 513 CE LYS A 36 6.493 -11.774 4.132 1.00 0.00 C ATOM 514 NZ LYS A 36 6.050 -12.617 5.262 1.00 0.00 N ATOM 0 H LYS A 36 8.315 -10.318 -0.990 1.00 0.00 H new ATOM 0 HA LYS A 36 5.501 -10.590 -0.870 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.330 -11.306 1.421 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.985 -12.580 0.412 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.256 -12.150 1.241 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.713 -10.737 2.125 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.244 -13.316 2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.874 -13.198 3.267 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.279 -11.100 4.471 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.662 -11.152 3.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.708 -12.010 6.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.281 -13.243 4.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.848 -13.192 5.600 1.00 0.00 H new ATOM 528 N ILE A 37 5.844 -8.701 1.154 1.00 0.00 N ATOM 529 CA ILE A 37 6.112 -7.594 2.067 1.00 0.00 C ATOM 530 C ILE A 37 5.471 -8.013 3.398 1.00 0.00 C ATOM 531 O ILE A 37 4.549 -8.828 3.395 1.00 0.00 O ATOM 532 CB ILE A 37 5.552 -6.263 1.516 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.192 -5.962 0.147 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.803 -5.101 2.490 1.00 0.00 C ATOM 535 CD1 ILE A 37 5.952 -4.559 -0.415 1.00 0.00 C ATOM 0 H ILE A 37 4.911 -9.092 1.282 1.00 0.00 H new ATOM 0 HA ILE A 37 7.178 -7.406 2.194 1.00 0.00 H new ATOM 0 HB ILE A 37 4.473 -6.366 1.399 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.267 -6.119 0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.818 -6.689 -0.574 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.396 -4.181 2.071 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.316 -5.312 3.442 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.875 -4.985 2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.449 -4.464 -1.380 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.882 -4.395 -0.540 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.354 -3.817 0.275 1.00 0.00 H new ATOM 547 N ALA A 38 5.988 -7.534 4.535 1.00 0.00 N ATOM 548 CA ALA A 38 5.471 -7.867 5.860 1.00 0.00 C ATOM 549 C ALA A 38 4.365 -6.883 6.250 1.00 0.00 C ATOM 550 O ALA A 38 4.652 -5.806 6.772 1.00 0.00 O ATOM 551 CB ALA A 38 6.619 -7.852 6.873 1.00 0.00 C ATOM 0 H ALA A 38 6.785 -6.898 4.558 1.00 0.00 H new ATOM 0 HA ALA A 38 5.038 -8.867 5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.235 -8.100 7.862 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.371 -8.585 6.581 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.070 -6.860 6.897 1.00 0.00 H new ATOM 557 N ILE A 39 3.110 -7.245 5.980 1.00 0.00 N ATOM 558 CA ILE A 39 1.936 -6.411 6.204 1.00 0.00 C ATOM 559 C ILE A 39 1.072 -7.023 7.316 1.00 0.00 C ATOM 560 O ILE A 39 1.105 -8.237 7.511 1.00 0.00 O ATOM 561 CB ILE A 39 1.193 -6.263 4.865 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.069 -5.606 3.779 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.120 -5.497 5.025 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.420 -4.137 4.036 1.00 0.00 C ATOM 0 H ILE A 39 2.879 -8.157 5.587 1.00 0.00 H new ATOM 0 HA ILE A 39 2.210 -5.413 6.546 1.00 0.00 H new ATOM 0 HB ILE A 39 0.959 -7.275 4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.994 -6.175 3.686 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.552 -5.679 2.822 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.613 -5.414 4.057 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.770 -6.030 5.719 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.086 -4.500 5.414 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.038 -3.762 3.220 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.504 -3.549 4.097 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.969 -4.053 4.974 1.00 0.00 H new ATOM 576 N ASP A 40 0.373 -6.158 8.068 1.00 0.00 N ATOM 577 CA ASP A 40 -0.398 -6.448 9.279 1.00 0.00 C ATOM 578 C ASP A 40 -0.862 -5.095 9.849 1.00 0.00 C ATOM 579 O ASP A 40 -1.900 -4.562 9.467 1.00 0.00 O ATOM 580 CB ASP A 40 0.452 -7.287 10.262 1.00 0.00 C ATOM 581 CG ASP A 40 0.086 -7.113 11.730 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.944 -7.671 12.157 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.840 -6.346 12.373 1.00 0.00 O ATOM 0 H ASP A 40 0.331 -5.168 7.825 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.279 -7.056 9.075 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.352 -8.340 9.999 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.501 -7.023 10.130 1.00 0.00 H new ATOM 588 N LYS A 41 -0.049 -4.484 10.706 1.00 0.00 N ATOM 589 CA LYS A 41 -0.290 -3.216 11.373 1.00 0.00 C ATOM 590 C LYS A 41 1.088 -2.695 11.802 1.00 0.00 C ATOM 591 O LYS A 41 1.270 -2.146 12.890 1.00 0.00 O ATOM 592 CB LYS A 41 -1.239 -3.464 12.556 1.00 0.00 C ATOM 593 CG LYS A 41 -1.737 -2.176 13.232 1.00 0.00 C ATOM 594 CD LYS A 41 -1.789 -2.404 14.747 1.00 0.00 C ATOM 595 CE LYS A 41 -2.213 -1.133 15.493 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.185 -1.326 16.958 1.00 0.00 N ATOM 0 H LYS A 41 0.850 -4.889 10.967 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.769 -2.470 10.739 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.099 -4.036 12.206 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.728 -4.078 13.297 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.072 -1.345 12.998 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.725 -1.910 12.856 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.489 -3.209 14.971 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.810 -2.725 15.101 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.549 -0.312 15.221 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.218 -0.846 15.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.477 -0.446 17.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.837 -2.093 17.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.221 -1.575 17.257 1.00 0.00 H new ATOM 610 N LYS A 42 2.073 -2.905 10.925 1.00 0.00 N ATOM 611 CA LYS A 42 3.463 -2.529 11.096 1.00 0.00 C ATOM 612 C LYS A 42 3.883 -1.780 9.834 1.00 0.00 C ATOM 613 O LYS A 42 3.634 -0.582 9.740 1.00 0.00 O ATOM 614 CB LYS A 42 4.307 -3.785 11.392 1.00 0.00 C ATOM 615 CG LYS A 42 4.506 -3.985 12.900 1.00 0.00 C ATOM 616 CD LYS A 42 5.697 -3.131 13.371 1.00 0.00 C ATOM 617 CE LYS A 42 5.980 -3.261 14.873 1.00 0.00 C ATOM 618 NZ LYS A 42 4.921 -2.645 15.697 1.00 0.00 N ATOM 0 H LYS A 42 1.904 -3.367 10.031 1.00 0.00 H new ATOM 0 HA LYS A 42 3.617 -1.868 11.949 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.817 -4.662 10.969 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.278 -3.696 10.904 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.603 -3.700 13.439 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.689 -5.037 13.118 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.587 -3.423 12.814 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.501 -2.085 13.134 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.073 -4.315 15.133 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.936 -2.791 15.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.155 -2.757 16.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.849 -1.633 15.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.012 -3.110 15.499 1.00 0.00 H new ATOM 632 N SER A 43 4.476 -2.475 8.857 1.00 0.00 N ATOM 633 CA SER A 43 5.078 -1.844 7.687 1.00 0.00 C ATOM 634 C SER A 43 4.054 -0.935 7.000 1.00 0.00 C ATOM 635 O SER A 43 4.276 0.270 6.855 1.00 0.00 O ATOM 636 CB SER A 43 5.650 -2.928 6.760 1.00 0.00 C ATOM 637 OG SER A 43 6.592 -2.371 5.873 1.00 0.00 O ATOM 0 H SER A 43 4.550 -3.492 8.859 1.00 0.00 H new ATOM 0 HA SER A 43 5.910 -1.205 7.981 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.120 -3.712 7.354 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.843 -3.396 6.196 1.00 0.00 H new ATOM 0 HG SER A 43 6.948 -3.074 5.291 1.00 0.00 H new ATOM 643 N ALA A 44 2.882 -1.507 6.669 1.00 0.00 N ATOM 644 CA ALA A 44 1.687 -0.819 6.159 1.00 0.00 C ATOM 645 C ALA A 44 1.531 0.577 6.754 1.00 0.00 C ATOM 646 O ALA A 44 1.270 1.571 6.077 1.00 0.00 O ATOM 647 CB ALA A 44 0.455 -1.646 6.534 1.00 0.00 C ATOM 0 H ALA A 44 2.738 -2.513 6.755 1.00 0.00 H new ATOM 0 HA ALA A 44 1.791 -0.716 5.079 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.442 -1.151 6.163 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.533 -2.637 6.088 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.396 -1.740 7.618 1.00 0.00 H new ATOM 653 N HIS A 45 1.690 0.607 8.068 1.00 0.00 N ATOM 654 CA HIS A 45 1.285 1.677 8.950 1.00 0.00 C ATOM 655 C HIS A 45 2.449 2.562 9.371 1.00 0.00 C ATOM 656 O HIS A 45 2.267 3.472 10.184 1.00 0.00 O ATOM 657 CB HIS A 45 0.579 1.035 10.139 1.00 0.00 C ATOM 658 CG HIS A 45 -0.910 1.190 10.023 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.655 1.952 10.882 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.708 0.849 8.956 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.882 2.044 10.362 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.977 1.396 9.184 1.00 0.00 N ATOM 0 H HIS A 45 2.132 -0.163 8.571 1.00 0.00 H new ATOM 0 HA HIS A 45 0.606 2.353 8.430 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.836 -0.023 10.192 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.926 1.494 11.065 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.334 2.371 11.755 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.410 0.265 8.098 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.699 2.574 10.829 1.00 0.00 H new ATOM 670 N LYS A 46 3.621 2.308 8.797 1.00 0.00 N ATOM 671 CA LYS A 46 4.854 2.987 9.142 1.00 0.00 C ATOM 672 C LYS A 46 5.319 3.702 7.882 1.00 0.00 C ATOM 673 O LYS A 46 5.205 4.922 7.777 1.00 0.00 O ATOM 674 CB LYS A 46 5.863 1.953 9.681 1.00 0.00 C ATOM 675 CG LYS A 46 7.250 2.547 9.975 1.00 0.00 C ATOM 676 CD LYS A 46 8.264 1.419 10.227 1.00 0.00 C ATOM 677 CE LYS A 46 9.713 1.926 10.299 1.00 0.00 C ATOM 678 NZ LYS A 46 9.972 2.769 11.481 1.00 0.00 N ATOM 0 H LYS A 46 3.737 1.608 8.064 1.00 0.00 H new ATOM 0 HA LYS A 46 4.733 3.726 9.934 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.465 1.510 10.594 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.968 1.147 8.955 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.577 3.160 9.135 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.197 3.201 10.846 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.014 0.914 11.160 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.182 0.679 9.431 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.390 1.072 10.314 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.938 2.496 9.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.964 3.080 11.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.348 3.601 11.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.787 2.221 12.345 1.00 0.00 H new ATOM 692 N ASP A 47 5.844 2.920 6.945 1.00 0.00 N ATOM 693 CA ASP A 47 6.623 3.361 5.807 1.00 0.00 C ATOM 694 C ASP A 47 6.235 2.601 4.533 1.00 0.00 C ATOM 695 O ASP A 47 6.741 2.932 3.464 1.00 0.00 O ATOM 696 CB ASP A 47 8.117 3.195 6.136 1.00 0.00 C ATOM 697 CG ASP A 47 8.490 1.833 6.720 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.584 0.978 6.848 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.659 1.707 7.139 1.00 0.00 O ATOM 0 H ASP A 47 5.728 1.907 6.966 1.00 0.00 H new ATOM 0 HA ASP A 47 6.415 4.413 5.611 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.696 3.357 5.227 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.409 3.972 6.843 1.00 0.00 H new ATOM 704 N ALA A 48 5.318 1.631 4.610 1.00 0.00 N ATOM 705 CA ALA A 48 4.827 0.928 3.432 1.00 0.00 C ATOM 706 C ALA A 48 3.632 1.656 2.815 1.00 0.00 C ATOM 707 O ALA A 48 3.766 2.201 1.721 1.00 0.00 O ATOM 708 CB ALA A 48 4.489 -0.517 3.778 1.00 0.00 C ATOM 0 H ALA A 48 4.901 1.317 5.486 1.00 0.00 H new ATOM 0 HA ALA A 48 5.618 0.916 2.682 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.124 -1.028 2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.383 -1.022 4.145 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.719 -0.536 4.549 1.00 0.00 H new ATOM 714 N CYS A 49 2.456 1.655 3.466 1.00 0.00 N ATOM 715 CA CYS A 49 1.270 2.238 2.848 1.00 0.00 C ATOM 716 C CYS A 49 1.202 3.734 3.149 1.00 0.00 C ATOM 717 O CYS A 49 1.384 4.561 2.252 1.00 0.00 O ATOM 718 CB CYS A 49 -0.041 1.553 3.170 1.00 0.00 C ATOM 719 SG CYS A 49 -0.221 -0.202 2.757 1.00 0.00 S ATOM 0 H CYS A 49 2.310 1.265 4.397 1.00 0.00 H new ATOM 0 HA CYS A 49 1.395 2.075 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.218 1.662 4.240 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.834 2.098 2.658 1.00 0.00 H new ATOM 724 N LYS A 50 0.929 4.103 4.407 1.00 0.00 N ATOM 725 CA LYS A 50 0.746 5.499 4.788 1.00 0.00 C ATOM 726 C LYS A 50 2.075 6.263 4.890 1.00 0.00 C ATOM 727 O LYS A 50 2.390 6.820 5.942 1.00 0.00 O ATOM 728 CB LYS A 50 -0.094 5.613 6.068 1.00 0.00 C ATOM 729 CG LYS A 50 0.365 4.664 7.177 1.00 0.00 C ATOM 730 CD LYS A 50 -0.022 5.188 8.566 1.00 0.00 C ATOM 731 CE LYS A 50 0.986 6.249 9.037 1.00 0.00 C ATOM 732 NZ LYS A 50 0.781 6.611 10.453 1.00 0.00 N ATOM 0 H LYS A 50 0.830 3.444 5.180 1.00 0.00 H new ATOM 0 HA LYS A 50 0.189 5.983 3.986 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.049 6.639 6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.137 5.406 5.830 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.079 3.681 7.022 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.446 4.537 7.124 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.023 5.617 8.534 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.051 4.363 9.278 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.000 5.872 8.901 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.892 7.140 8.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.480 7.329 10.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.178 6.994 10.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.896 5.766 11.048 1.00 0.00 H new ATOM 746 N THR A 51 2.804 6.363 3.777 1.00 0.00 N ATOM 747 CA THR A 51 3.837 7.370 3.583 1.00 0.00 C ATOM 748 C THR A 51 3.767 7.880 2.141 1.00 0.00 C ATOM 749 O THR A 51 3.393 9.033 1.937 1.00 0.00 O ATOM 750 CB THR A 51 5.217 6.886 4.069 1.00 0.00 C ATOM 751 OG1 THR A 51 6.076 7.998 4.207 1.00 0.00 O ATOM 752 CG2 THR A 51 5.898 5.854 3.168 1.00 0.00 C ATOM 0 H THR A 51 2.689 5.738 2.979 1.00 0.00 H new ATOM 0 HA THR A 51 3.656 8.237 4.218 1.00 0.00 H new ATOM 0 HB THR A 51 5.031 6.383 5.018 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.955 7.696 4.518 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.862 5.577 3.596 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.268 4.968 3.089 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.050 6.281 2.177 1.00 0.00 H new ATOM 760 N CYS A 52 4.018 7.012 1.150 1.00 0.00 N ATOM 761 CA CYS A 52 3.980 7.339 -0.278 1.00 0.00 C ATOM 762 C CYS A 52 2.678 8.055 -0.629 1.00 0.00 C ATOM 763 O CYS A 52 2.667 9.071 -1.321 1.00 0.00 O ATOM 764 CB CYS A 52 4.107 6.070 -1.081 1.00 0.00 C ATOM 765 SG CYS A 52 3.964 6.446 -2.859 1.00 0.00 S ATOM 0 H CYS A 52 4.259 6.037 1.327 1.00 0.00 H new ATOM 0 HA CYS A 52 4.810 8.005 -0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.066 5.594 -0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.331 5.363 -0.786 1.00 0.00 H new ATOM 770 N HIS A 53 1.580 7.518 -0.093 1.00 0.00 N ATOM 771 CA HIS A 53 0.258 8.097 -0.222 1.00 0.00 C ATOM 772 C HIS A 53 0.222 9.579 0.128 1.00 0.00 C ATOM 773 O HIS A 53 -0.384 10.373 -0.590 1.00 0.00 O ATOM 774 CB HIS A 53 -0.730 7.307 0.644 1.00 0.00 C ATOM 775 CG HIS A 53 -1.422 6.241 -0.151 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.761 6.240 -0.445 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.809 5.316 -0.954 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.952 5.314 -1.400 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.789 4.728 -1.761 1.00 0.00 N ATOM 0 H HIS A 53 1.594 6.655 0.450 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.032 8.028 -1.271 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.200 6.853 1.481 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.470 7.987 1.066 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.476 6.830 -0.020 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.245 5.082 -0.963 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.914 5.069 -1.825 1.00 0.00 H new ATOM 787 N LYS A 54 0.833 9.939 1.255 1.00 0.00 N ATOM 788 CA LYS A 54 0.694 11.254 1.844 1.00 0.00 C ATOM 789 C LYS A 54 1.572 12.254 1.097 1.00 0.00 C ATOM 790 O LYS A 54 2.591 12.707 1.618 1.00 0.00 O ATOM 791 CB LYS A 54 1.023 11.172 3.336 1.00 0.00 C ATOM 792 CG LYS A 54 0.162 10.104 4.025 1.00 0.00 C ATOM 793 CD LYS A 54 0.088 10.260 5.548 1.00 0.00 C ATOM 794 CE LYS A 54 1.448 10.167 6.259 1.00 0.00 C ATOM 795 NZ LYS A 54 2.256 11.399 6.135 1.00 0.00 N ATOM 0 H LYS A 54 1.442 9.315 1.784 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.332 11.609 1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.079 10.935 3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.853 12.141 3.805 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.847 10.144 3.615 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.563 9.119 3.789 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.366 11.223 5.781 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.572 9.491 5.949 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.285 9.952 7.315 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.010 9.329 5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.705 11.613 7.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.991 11.261 5.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.641 12.191 5.857 1.00 0.00 H new ATOM 809 N SER A 55 1.185 12.580 -0.134 1.00 0.00 N ATOM 810 CA SER A 55 1.898 13.508 -0.998 1.00 0.00 C ATOM 811 C SER A 55 0.939 14.120 -2.021 1.00 0.00 C ATOM 812 O SER A 55 0.737 15.331 -2.008 1.00 0.00 O ATOM 813 CB SER A 55 3.085 12.793 -1.658 1.00 0.00 C ATOM 814 OG SER A 55 4.124 12.606 -0.714 1.00 0.00 O ATOM 0 H SER A 55 0.345 12.194 -0.566 1.00 0.00 H new ATOM 0 HA SER A 55 2.300 14.331 -0.408 1.00 0.00 H new ATOM 0 HB2 SER A 55 2.765 11.829 -2.054 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.450 13.379 -2.501 1.00 0.00 H new ATOM 0 HG SER A 55 3.751 12.633 0.192 1.00 0.00 H new ATOM 820 N ASN A 56 0.353 13.296 -2.897 1.00 0.00 N ATOM 821 CA ASN A 56 -0.593 13.752 -3.921 1.00 0.00 C ATOM 822 C ASN A 56 -1.953 13.089 -3.737 1.00 0.00 C ATOM 823 O ASN A 56 -2.989 13.745 -3.788 1.00 0.00 O ATOM 824 CB ASN A 56 -0.051 13.445 -5.324 1.00 0.00 C ATOM 825 CG ASN A 56 -0.907 14.128 -6.390 1.00 0.00 C ATOM 826 OD1 ASN A 56 -0.727 15.312 -6.652 1.00 0.00 O ATOM 827 ND2 ASN A 56 -1.836 13.422 -7.026 1.00 0.00 N ATOM 0 H ASN A 56 0.522 12.290 -2.915 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.713 14.830 -3.813 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.981 13.786 -5.404 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.044 12.368 -5.490 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -2.411 13.864 -7.743 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -1.974 12.438 -6.797 1.00 0.00 H new ATOM 834 N ASN A 57 -1.918 11.767 -3.556 1.00 0.00 N ATOM 835 CA ASN A 57 -3.049 10.857 -3.560 1.00 0.00 C ATOM 836 C ASN A 57 -4.230 11.409 -2.769 1.00 0.00 C ATOM 837 O ASN A 57 -4.069 11.772 -1.606 1.00 0.00 O ATOM 838 CB ASN A 57 -2.655 9.500 -2.946 1.00 0.00 C ATOM 839 CG ASN A 57 -1.358 8.887 -3.471 1.00 0.00 C ATOM 840 OD1 ASN A 57 -0.454 9.572 -3.945 1.00 0.00 O ATOM 841 ND2 ASN A 57 -1.228 7.574 -3.354 1.00 0.00 N ATOM 0 H ASN A 57 -1.037 11.279 -3.393 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.344 10.735 -4.602 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.567 9.622 -1.867 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.466 8.793 -3.121 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -0.369 7.117 -3.659 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.987 7.020 -2.959 1.00 0.00 H new ATOM 848 N GLY A 58 -5.424 11.392 -3.367 1.00 0.00 N ATOM 849 CA GLY A 58 -6.684 11.630 -2.670 1.00 0.00 C ATOM 850 C GLY A 58 -6.693 11.003 -1.268 1.00 0.00 C ATOM 851 O GLY A 58 -6.820 11.723 -0.274 1.00 0.00 O ATOM 0 H GLY A 58 -5.541 11.210 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.856 12.703 -2.588 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.506 11.219 -3.256 1.00 0.00 H new ATOM 855 N PRO A 59 -6.523 9.675 -1.151 1.00 0.00 N ATOM 856 CA PRO A 59 -6.391 9.002 0.133 1.00 0.00 C ATOM 857 C PRO A 59 -5.024 9.275 0.778 1.00 0.00 C ATOM 858 O PRO A 59 -4.173 8.387 0.869 1.00 0.00 O ATOM 859 CB PRO A 59 -6.629 7.520 -0.162 1.00 0.00 C ATOM 860 CG PRO A 59 -6.123 7.379 -1.593 1.00 0.00 C ATOM 861 CD PRO A 59 -6.566 8.696 -2.230 1.00 0.00 C ATOM 0 HA PRO A 59 -7.110 9.369 0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.081 6.877 0.527 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.683 7.254 -0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.041 7.253 -1.631 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.562 6.517 -2.096 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.903 8.981 -3.047 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.570 8.614 -2.648 1.00 0.00 H new ATOM 869 N THR A 60 -4.860 10.510 1.258 1.00 0.00 N ATOM 870 CA THR A 60 -3.756 10.988 2.087 1.00 0.00 C ATOM 871 C THR A 60 -4.175 11.075 3.560 1.00 0.00 C ATOM 872 O THR A 60 -3.342 10.845 4.432 1.00 0.00 O ATOM 873 CB THR A 60 -3.291 12.366 1.560 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.396 12.192 0.490 1.00 0.00 O ATOM 875 CG2 THR A 60 -2.586 13.246 2.600 1.00 0.00 C ATOM 0 H THR A 60 -5.538 11.247 1.065 1.00 0.00 H new ATOM 0 HA THR A 60 -2.928 10.282 2.028 1.00 0.00 H new ATOM 0 HB THR A 60 -4.208 12.874 1.263 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.899 11.997 -0.328 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.296 14.191 2.141 1.00 0.00 H new ATOM 0 HG22 THR A 60 -3.263 13.440 3.432 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.697 12.734 2.968 1.00 0.00 H new ATOM 883 N LYS A 61 -5.432 11.463 3.826 1.00 0.00 N ATOM 884 CA LYS A 61 -5.934 11.863 5.141 1.00 0.00 C ATOM 885 C LYS A 61 -5.720 10.794 6.219 1.00 0.00 C ATOM 886 O LYS A 61 -4.684 10.751 6.879 1.00 0.00 O ATOM 887 CB LYS A 61 -7.425 12.229 5.021 1.00 0.00 C ATOM 888 CG LYS A 61 -7.704 13.526 4.267 1.00 0.00 C ATOM 889 CD LYS A 61 -7.153 14.747 5.029 1.00 0.00 C ATOM 890 CE LYS A 61 -7.943 16.038 4.765 1.00 0.00 C ATOM 891 NZ LYS A 61 -7.890 16.470 3.353 1.00 0.00 N ATOM 0 H LYS A 61 -6.149 11.507 3.102 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.359 12.731 5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.946 11.414 4.519 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.847 12.309 6.023 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.251 13.478 3.277 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.778 13.640 4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.165 14.535 6.098 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.112 14.903 4.747 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.983 15.886 5.054 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.549 16.834 5.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.440 17.345 3.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.902 16.644 3.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.291 15.726 2.747 1.00 0.00 H new ATOM 905 N CYS A 62 -6.739 9.959 6.420 1.00 0.00 N ATOM 906 CA CYS A 62 -6.667 8.762 7.228 1.00 0.00 C ATOM 907 C CYS A 62 -7.629 7.745 6.619 1.00 0.00 C ATOM 908 O CYS A 62 -7.212 6.878 5.852 1.00 0.00 O ATOM 909 CB CYS A 62 -6.948 9.048 8.691 1.00 0.00 C ATOM 910 SG CYS A 62 -7.221 7.510 9.640 1.00 0.00 S ATOM 0 H CYS A 62 -7.660 10.109 6.009 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.657 8.353 7.220 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.111 9.598 9.122 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.826 9.688 8.775 1.00 0.00 H new ATOM 915 N GLY A 63 -8.932 7.926 6.854 1.00 0.00 N ATOM 916 CA GLY A 63 -9.979 7.065 6.317 1.00 0.00 C ATOM 917 C GLY A 63 -10.290 7.365 4.849 1.00 0.00 C ATOM 918 O GLY A 63 -11.456 7.409 4.468 1.00 0.00 O ATOM 0 H GLY A 63 -9.290 8.687 7.431 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.674 6.023 6.415 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.886 7.188 6.909 1.00 0.00 H new ATOM 922 N GLY A 64 -9.252 7.588 4.036 1.00 0.00 N ATOM 923 CA GLY A 64 -9.338 7.555 2.587 1.00 0.00 C ATOM 924 C GLY A 64 -8.941 6.174 2.062 1.00 0.00 C ATOM 925 O GLY A 64 -9.606 5.628 1.188 1.00 0.00 O ATOM 0 H GLY A 64 -8.316 7.799 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -10.354 7.793 2.271 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.684 8.315 2.160 1.00 0.00 H new ATOM 929 N CYS A 65 -7.826 5.632 2.566 1.00 0.00 N ATOM 930 CA CYS A 65 -7.261 4.370 2.092 1.00 0.00 C ATOM 931 C CYS A 65 -8.150 3.196 2.500 1.00 0.00 C ATOM 932 O CYS A 65 -8.547 2.386 1.666 1.00 0.00 O ATOM 933 CB CYS A 65 -5.871 4.227 2.641 1.00 0.00 C ATOM 934 SG CYS A 65 -5.136 2.642 2.148 1.00 0.00 S ATOM 0 H CYS A 65 -7.289 6.062 3.319 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.213 4.370 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.249 5.047 2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.897 4.297 3.728 1.00 0.00 H new ATOM 939 N HIS A 66 -8.491 3.133 3.790 1.00 0.00 N ATOM 940 CA HIS A 66 -9.601 2.311 4.245 1.00 0.00 C ATOM 941 C HIS A 66 -10.892 3.042 3.901 1.00 0.00 C ATOM 942 O HIS A 66 -10.983 4.252 4.107 1.00 0.00 O ATOM 943 CB HIS A 66 -9.536 2.094 5.758 1.00 0.00 C ATOM 944 CG HIS A 66 -8.312 1.352 6.212 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.191 -0.012 6.348 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.184 1.928 6.722 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.012 -0.246 6.954 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.363 0.908 7.206 1.00 0.00 N ATOM 0 H HIS A 66 -8.011 3.643 4.532 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.556 1.336 3.759 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.568 3.063 6.256 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.422 1.543 6.075 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.867 -0.714 6.046 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.966 2.985 6.747 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.636 -1.227 7.205 1.00 0.00 H new ATOM 956 N ILE A 67 -11.891 2.306 3.419 1.00 0.00 N ATOM 957 CA ILE A 67 -13.215 2.846 3.180 1.00 0.00 C ATOM 958 C ILE A 67 -13.857 3.095 4.547 1.00 0.00 C ATOM 959 O ILE A 67 -14.116 2.140 5.279 1.00 0.00 O ATOM 960 CB ILE A 67 -14.041 1.872 2.313 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.437 1.670 0.906 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.470 2.412 2.144 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.294 0.650 0.844 1.00 0.00 C ATOM 0 H ILE A 67 -11.799 1.318 3.185 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.169 3.784 2.626 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.037 0.913 2.830 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -14.228 1.351 0.227 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.071 2.629 0.541 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.050 1.722 1.531 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.940 2.511 3.123 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.435 3.387 1.658 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.931 0.572 -0.181 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -11.481 0.975 1.493 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.656 -0.323 1.175 1.00 0.00 H new ATOM 975 N LYS A 68 -14.088 4.363 4.889 1.00 0.00 N ATOM 976 CA LYS A 68 -14.989 4.736 5.969 1.00 0.00 C ATOM 977 C LYS A 68 -16.423 4.621 5.452 1.00 0.00 C ATOM 978 O LYS A 68 -16.618 4.893 4.246 1.00 0.00 O ATOM 979 CB LYS A 68 -14.672 6.166 6.437 1.00 0.00 C ATOM 980 CG LYS A 68 -15.689 6.647 7.484 1.00 0.00 C ATOM 981 CD LYS A 68 -15.406 8.063 8.001 1.00 0.00 C ATOM 982 CE LYS A 68 -14.174 8.109 8.917 1.00 0.00 C ATOM 983 NZ LYS A 68 -13.993 9.446 9.518 1.00 0.00 N ATOM 984 OXT LYS A 68 -17.303 4.310 6.284 1.00 0.00 O ATOM 0 H LYS A 68 -13.653 5.158 4.421 1.00 0.00 H new ATOM 0 HA LYS A 68 -14.864 4.075 6.827 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -13.668 6.199 6.860 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -14.680 6.841 5.582 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -16.688 6.620 7.049 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -15.689 5.954 8.325 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -15.253 8.733 7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -16.276 8.430 8.546 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -14.279 7.366 9.707 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -13.285 7.843 8.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -13.152 9.441 10.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -13.868 10.151 8.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -14.831 9.689 10.083 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.566 -6.799 -5.139 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.699 -9.404 -2.997 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.264 -8.972 -7.170 1.00 0.00 C HETATM 1002 CHC HEC A 69 5.057 -4.186 -7.372 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.246 -4.531 -2.826 1.00 0.00 C HETATM 1004 NA HEC A 69 4.933 -8.815 -5.082 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.469 -9.677 -4.130 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.930 -10.995 -4.485 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.743 -10.866 -5.590 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.678 -9.484 -6.009 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.494 -11.983 -6.276 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.564 -12.272 -3.764 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.087 -12.676 -3.893 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.687 -13.143 -5.292 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.683 -13.881 -5.364 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.371 -12.759 -6.264 1.00 0.00 O HETATM 1015 NB HEC A 69 5.485 -6.615 -6.950 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.119 -7.641 -7.591 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.625 -7.121 -8.840 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.280 -5.784 -8.907 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.548 -5.465 -7.698 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.410 -7.908 -9.868 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.692 -4.805 -9.993 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.931 -4.984 -11.311 1.00 0.00 C HETATM 1023 NC HEC A 69 4.218 -4.719 -5.104 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.488 -3.866 -6.137 1.00 0.00 C HETATM 1025 C2C HEC A 69 4.064 -2.541 -5.726 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.676 -2.629 -4.408 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.687 -4.029 -4.050 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.969 -1.288 -6.572 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.444 -1.464 -3.463 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.252 -0.581 -3.831 1.00 0.00 C HETATM 1031 ND HEC A 69 3.605 -6.946 -3.264 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.194 -5.885 -2.519 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.660 -6.400 -1.284 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.748 -7.772 -1.334 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.363 -8.114 -2.597 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.098 -5.577 -0.153 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.371 -8.704 -0.205 1.00 0.00 C HETATM 1038 CBD HEC A 69 0.860 -8.825 0.007 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.554 -8.972 1.489 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.279 -7.928 2.112 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.625 -10.121 1.976 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.867 -4.903 0.224 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.250 -4.994 -0.513 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.769 -6.238 0.649 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.952 -1.046 -6.976 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.271 -1.455 -7.392 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.615 -0.460 -5.958 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.327 -8.285 -9.415 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.809 -8.746 -10.222 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.660 -7.261 -10.708 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.185 -12.444 -5.570 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.787 -12.732 -6.633 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 7.053 -11.580 -7.121 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.357 -7.944 -0.391 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.475 -9.686 -0.540 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.405 -0.159 -4.824 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.341 -1.179 -3.827 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.159 0.226 -3.104 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 6.106 -5.988 -11.699 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.864 -4.843 -11.137 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 6.281 -4.249 -12.036 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.876 -13.474 -3.181 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.464 -11.827 -3.613 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 2.782 -9.693 -0.408 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.832 -8.350 0.717 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.184 -13.082 -4.149 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.806 -12.160 -2.707 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.923 -3.820 -2.066 1.00 0.00 H new HETATM 0 HHC HEC A 69 5.125 -3.402 -8.126 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.867 -9.643 -7.782 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.344 -10.242 -2.397 1.00 0.00 H new HETATM 0 H2D HEC A 69 -0.206 -10.607 1.791 1.00 0.00 H new HETATM 0 H2A HEC A 69 3.158 -13.304 -7.050 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.523 3.348 -3.182 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.815 4.963 -5.196 1.00 0.00 C HETATM 1076 CHB HEC A 70 -4.014 1.444 -1.719 1.00 0.00 C HETATM 1077 CHC HEC A 70 0.830 1.863 -1.048 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.079 5.128 -4.669 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.554 3.229 -3.408 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.286 3.993 -4.288 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.661 3.556 -4.179 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.706 2.579 -3.205 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.362 2.368 -2.721 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.929 1.814 -2.760 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.816 3.954 -5.077 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.805 4.956 -4.462 1.00 0.00 C HETATM 1087 CGA HEC A 70 -7.389 6.416 -4.629 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.310 7.253 -4.738 1.00 0.00 O HETATM 1089 O2A HEC A 70 -6.170 6.684 -4.622 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.576 1.907 -1.653 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.708 1.281 -1.227 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.334 0.407 -0.131 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.975 0.537 0.078 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.504 1.494 -0.904 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.282 -0.459 0.660 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.076 -0.346 0.947 1.00 0.00 C HETATM 1097 CBB HEC A 70 -0.197 -1.828 0.580 1.00 0.00 C HETATM 1098 NC HEC A 70 0.585 3.441 -2.931 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.300 2.739 -2.009 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.700 3.046 -2.192 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.772 4.004 -3.181 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.422 4.229 -3.658 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.855 2.419 -1.433 1.00 0.00 C HETATM 1104 CAC HEC A 70 3.988 4.792 -3.632 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.370 4.144 -3.469 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.392 4.789 -4.668 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.226 5.338 -5.119 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.565 6.243 -6.188 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.937 6.253 -6.306 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.462 5.290 -5.358 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.413 7.060 -6.998 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.714 7.233 -7.159 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.639 8.638 -6.553 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.068 9.749 -7.496 1.00 0.00 C HETATM 1115 O1D HEC A 70 -3.640 9.425 -8.559 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.797 10.913 -7.127 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.967 7.725 -6.336 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.109 6.394 -7.508 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.130 7.651 -7.735 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.741 2.618 -0.367 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.860 1.342 -1.602 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.795 2.845 -1.784 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -4.032 0.168 1.142 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.775 -1.165 -0.009 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.726 -1.008 1.420 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.674 2.511 -2.376 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.345 1.268 -3.607 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.652 1.110 -1.975 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -3.266 8.671 -5.662 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -1.616 8.827 -6.229 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.549 3.928 -2.416 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.407 3.217 -4.041 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.137 4.826 -3.835 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -1.228 -2.154 0.718 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.092 -1.970 -0.461 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.458 -2.417 1.222 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -8.784 4.813 -4.919 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.914 4.739 -3.400 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.311 7.244 -8.172 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -3.754 6.916 -7.233 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.412 4.383 -5.994 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.363 3.054 -5.360 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.879 5.702 -5.136 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.554 1.432 -0.356 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.803 0.819 -1.300 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.547 5.490 -5.808 1.00 0.00 H new HETATM 0 H2D HEC A 70 -3.546 11.507 -7.343 1.00 0.00 H new HETATM 0 H2A HEC A 70 -6.034 7.597 -4.951 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.676 1.168 8.172 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.459 -2.166 9.031 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.376 1.902 11.081 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.565 4.529 7.326 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.370 0.430 4.973 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.312 0.066 9.767 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.086 -1.275 9.917 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.673 -1.660 11.180 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.154 -0.524 11.784 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.978 0.573 10.854 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.727 -0.486 13.182 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.800 -3.065 11.723 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.775 -3.938 10.927 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.254 -3.712 11.230 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.745 -2.574 11.058 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.902 -4.718 11.584 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.394 2.899 9.023 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.069 2.963 10.215 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.329 4.362 10.484 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.787 5.087 9.446 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.199 4.151 8.518 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.007 4.935 11.707 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.694 6.588 9.294 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.431 7.181 9.925 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.017 2.295 6.469 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.090 3.644 6.380 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.604 4.048 5.080 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.458 2.890 4.342 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.581 1.781 5.279 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.416 5.485 4.609 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.443 2.768 2.820 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.648 3.823 2.033 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.972 -0.559 7.196 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.509 -0.615 5.905 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.169 -1.995 5.642 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.459 -2.725 6.773 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.982 -1.805 7.760 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.553 -2.547 4.381 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.313 -4.228 6.906 1.00 0.00 C HETATM 1188 CBD HEC A 71 -3.999 -5.039 5.809 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.074 -6.504 6.194 1.00 0.00 C HETATM 1190 O1D HEC A 71 -2.994 -7.093 6.408 1.00 0.00 O HETATM 1191 O2D HEC A 71 -5.216 -6.998 6.280 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.211 -2.344 3.536 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.587 -2.073 4.210 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.416 -3.623 4.484 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.372 6.007 4.642 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.704 5.991 5.261 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.037 5.486 3.587 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.016 4.530 11.787 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.438 4.668 12.597 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.057 6.020 11.620 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.589 -1.150 13.240 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.970 -0.812 13.895 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.036 0.532 13.421 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.003 -4.651 5.637 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -3.451 -4.931 4.873 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.054 4.813 2.239 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.601 3.790 2.335 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -2.724 3.615 0.966 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.418 6.957 10.992 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.550 6.747 9.452 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.425 8.261 9.781 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -6.608 -3.763 9.864 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.538 -4.985 11.118 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.252 -4.476 6.912 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.717 -4.534 7.871 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.818 -3.537 11.723 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.130 -3.017 12.761 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.081 0.174 3.954 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.439 5.594 7.134 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.955 2.120 11.979 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.335 -3.201 9.349 1.00 0.00 H new HETATM 0 H2D HEC A 71 -5.216 -7.706 6.957 1.00 0.00 H new HETATM 0 H2A HEC A 71 -8.601 -5.498 11.073 1.00 0.00 H new