USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=22 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 69 HEC H2A : A 69 HEC O2A : A 69 HEC CGA :(short bond) 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 10 LYS NZ :NH3+ -143:sc= 1.1 (180deg=-0.107) USER MOD Set 1.2: A 71 HEC O2A : rot -110:sc= 0.745 USER MOD Set 2.1: A 8 ASN : amide:sc= 2.32 K(o=3.4,f=-6.5!) USER MOD Set 2.2: A 71 HEC O2D : rot 135:sc= 1.03 USER MOD Single : A 1 ALA N :NH3+ -129:sc= 1.66 (180deg=-0.77) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0221 USER MOD Single : A 6 TYR OH : rot -27:sc= 0.719 USER MOD Single : A 9 LYS NZ :NH3+ 172:sc=-0.00375 (180deg=-0.0655) USER MOD Single : A 12 ASN : amide:sc= 0.0531 K(o=0.053,f=-3!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 1.12 (180deg=1.11) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 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+ -175:sc= 0 (180deg=-0.0132) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -146:sc= -0.0207 (180deg=-0.537) USER MOD Single : A 50 LYS NZ :NH3+ 159:sc= 2.48 (180deg=1.84) USER MOD Single : A 51 THR OG1 : rot -165:sc= 1.18 USER MOD Single : A 54 LYS NZ :NH3+ 160:sc= -0.0283 (180deg=-0.342) USER MOD Single : A 55 SER OG : rot -140:sc= 0.362 USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.258 K(o=-0.26,f=-3.3!) USER MOD Single : A 60 THR OG1 : rot -175:sc= 1.12 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ -161:sc= -0.165! (180deg=-2.38!) USER MOD Single : A 69 HEC O2D : rot 179:sc= 0 USER MOD Single : A 70 HEC O2A : rot -140:sc= -0.0127 USER MOD Single : A 70 HEC O2D : rot -96:sc= 0.182 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.311 -10.182 -7.931 1.00 0.00 N ATOM 2 CA ALA A 1 -0.089 -10.338 -8.363 1.00 0.00 C ATOM 3 C ALA A 1 -0.474 -8.996 -8.968 1.00 0.00 C ATOM 4 O ALA A 1 0.430 -8.158 -9.011 1.00 0.00 O ATOM 5 CB ALA A 1 -1.001 -10.717 -7.192 1.00 0.00 C ATOM 0 H1 ALA A 1 1.880 -10.967 -8.307 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.686 -9.280 -8.288 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.357 -10.189 -6.892 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.200 -11.147 -9.084 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.026 -10.823 -7.548 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.667 -11.661 -6.761 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.961 -9.937 -6.432 1.00 0.00 H new ATOM 13 N ASP A 2 -1.731 -8.811 -9.383 1.00 0.00 N ATOM 14 CA ASP A 2 -2.318 -7.641 -10.032 1.00 0.00 C ATOM 15 C ASP A 2 -3.183 -6.832 -9.050 1.00 0.00 C ATOM 16 O ASP A 2 -3.133 -5.601 -9.031 1.00 0.00 O ATOM 17 CB ASP A 2 -3.177 -8.122 -11.213 1.00 0.00 C ATOM 18 CG ASP A 2 -4.319 -9.044 -10.785 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.127 -9.737 -9.756 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.355 -9.025 -11.479 1.00 0.00 O ATOM 0 H ASP A 2 -2.426 -9.547 -9.260 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.519 -6.988 -10.381 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.591 -7.256 -11.730 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.542 -8.647 -11.927 1.00 0.00 H new ATOM 25 N VAL A 3 -3.948 -7.524 -8.214 1.00 0.00 N ATOM 26 CA VAL A 3 -4.757 -6.969 -7.137 1.00 0.00 C ATOM 27 C VAL A 3 -4.757 -7.969 -5.976 1.00 0.00 C ATOM 28 O VAL A 3 -4.745 -9.176 -6.209 1.00 0.00 O ATOM 29 CB VAL A 3 -6.173 -6.649 -7.656 1.00 0.00 C ATOM 30 CG1 VAL A 3 -6.972 -7.902 -8.041 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.965 -5.835 -6.629 1.00 0.00 C ATOM 0 H VAL A 3 -4.024 -8.539 -8.273 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.343 -6.028 -6.774 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.030 -6.060 -8.562 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.959 -7.609 -8.398 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.446 -8.441 -8.829 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.079 -8.548 -7.169 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.960 -5.624 -7.021 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.053 -6.404 -5.704 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.447 -4.897 -6.430 1.00 0.00 H new ATOM 41 N VAL A 4 -4.728 -7.483 -4.730 1.00 0.00 N ATOM 42 CA VAL A 4 -4.756 -8.309 -3.525 1.00 0.00 C ATOM 43 C VAL A 4 -5.670 -7.632 -2.495 1.00 0.00 C ATOM 44 O VAL A 4 -5.239 -6.800 -1.700 1.00 0.00 O ATOM 45 CB VAL A 4 -3.323 -8.566 -3.005 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.324 -9.428 -1.735 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.472 -9.298 -4.052 1.00 0.00 C ATOM 0 H VAL A 4 -4.684 -6.484 -4.531 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.167 -9.295 -3.740 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.903 -7.584 -2.790 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.298 -9.586 -1.402 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.886 -8.921 -0.951 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.788 -10.391 -1.949 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.470 -9.464 -3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.932 -10.258 -4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.409 -8.693 -4.957 1.00 0.00 H new ATOM 57 N THR A 5 -6.961 -7.952 -2.523 1.00 0.00 N ATOM 58 CA THR A 5 -7.915 -7.440 -1.553 1.00 0.00 C ATOM 59 C THR A 5 -7.599 -7.976 -0.152 1.00 0.00 C ATOM 60 O THR A 5 -7.331 -9.166 0.003 1.00 0.00 O ATOM 61 CB THR A 5 -9.327 -7.816 -2.019 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.393 -7.675 -3.427 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.385 -6.917 -1.372 1.00 0.00 C ATOM 0 H THR A 5 -7.372 -8.573 -3.220 1.00 0.00 H new ATOM 0 HA THR A 5 -7.848 -6.354 -1.487 1.00 0.00 H new ATOM 0 HB THR A 5 -9.530 -8.845 -1.723 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.291 -7.914 -3.738 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.375 -7.209 -1.723 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.339 -7.022 -0.288 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.196 -5.879 -1.644 1.00 0.00 H new ATOM 71 N TYR A 6 -7.631 -7.099 0.855 1.00 0.00 N ATOM 72 CA TYR A 6 -7.382 -7.402 2.257 1.00 0.00 C ATOM 73 C TYR A 6 -8.578 -6.903 3.070 1.00 0.00 C ATOM 74 O TYR A 6 -9.154 -5.864 2.738 1.00 0.00 O ATOM 75 CB TYR A 6 -6.105 -6.676 2.695 1.00 0.00 C ATOM 76 CG TYR A 6 -4.933 -7.562 3.070 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.716 -7.890 4.421 1.00 0.00 C ATOM 78 CD2 TYR A 6 -3.934 -7.844 2.121 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.439 -8.295 4.849 1.00 0.00 C ATOM 80 CE2 TYR A 6 -2.668 -8.284 2.548 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.393 -8.417 3.921 1.00 0.00 C ATOM 82 OH TYR A 6 -1.099 -8.513 4.350 1.00 0.00 O ATOM 0 H TYR A 6 -7.842 -6.113 0.702 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.255 -8.473 2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.791 -6.015 1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.345 -6.044 3.550 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.530 -7.831 5.129 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.138 -7.723 1.067 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.263 -8.512 5.892 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.906 -8.520 1.820 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.009 -8.072 5.220 1.00 0.00 H new ATOM 92 N GLU A 7 -8.945 -7.629 4.130 1.00 0.00 N ATOM 93 CA GLU A 7 -10.071 -7.290 4.986 1.00 0.00 C ATOM 94 C GLU A 7 -9.609 -7.108 6.428 1.00 0.00 C ATOM 95 O GLU A 7 -8.721 -7.820 6.895 1.00 0.00 O ATOM 96 CB GLU A 7 -11.170 -8.350 4.871 1.00 0.00 C ATOM 97 CG GLU A 7 -11.591 -8.544 3.408 1.00 0.00 C ATOM 98 CD GLU A 7 -13.040 -8.996 3.316 1.00 0.00 C ATOM 99 OE1 GLU A 7 -13.297 -10.156 3.699 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.861 -8.154 2.892 1.00 0.00 O ATOM 0 H GLU A 7 -8.458 -8.478 4.416 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.494 -6.342 4.654 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.813 -9.295 5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.033 -8.051 5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.462 -7.610 2.861 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.945 -9.283 2.934 1.00 0.00 H new ATOM 107 N ASN A 8 -10.229 -6.156 7.129 1.00 0.00 N ATOM 108 CA ASN A 8 -9.898 -5.771 8.491 1.00 0.00 C ATOM 109 C ASN A 8 -11.122 -5.118 9.124 1.00 0.00 C ATOM 110 O ASN A 8 -12.203 -5.148 8.539 1.00 0.00 O ATOM 111 CB ASN A 8 -8.683 -4.842 8.507 1.00 0.00 C ATOM 112 CG ASN A 8 -8.978 -3.510 7.833 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.638 -2.644 8.403 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.533 -3.342 6.597 1.00 0.00 N ATOM 0 H ASN A 8 -11.003 -5.616 6.744 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.628 -6.651 9.075 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.374 -4.667 9.537 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.848 -5.328 8.002 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.736 -2.478 6.095 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.987 -4.077 6.147 1.00 0.00 H new ATOM 121 N LYS A 9 -10.969 -4.568 10.331 1.00 0.00 N ATOM 122 CA LYS A 9 -12.082 -4.174 11.178 1.00 0.00 C ATOM 123 C LYS A 9 -12.371 -2.678 11.053 1.00 0.00 C ATOM 124 O LYS A 9 -13.498 -2.263 11.309 1.00 0.00 O ATOM 125 CB LYS A 9 -11.782 -4.595 12.625 1.00 0.00 C ATOM 126 CG LYS A 9 -11.614 -6.121 12.712 1.00 0.00 C ATOM 127 CD LYS A 9 -11.095 -6.539 14.093 1.00 0.00 C ATOM 128 CE LYS A 9 -10.923 -8.063 14.208 1.00 0.00 C ATOM 129 NZ LYS A 9 -9.926 -8.604 13.257 1.00 0.00 N ATOM 0 H LYS A 9 -10.056 -4.384 10.746 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.989 -4.683 10.853 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.875 -4.102 12.974 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.592 -4.273 13.280 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.570 -6.607 12.516 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.921 -6.459 11.942 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.139 -6.051 14.284 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.788 -6.194 14.860 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.621 -8.314 15.225 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.884 -8.546 14.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.752 -9.607 13.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.287 -8.513 12.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.037 -8.072 13.347 1.00 0.00 H new ATOM 143 N LYS A 10 -11.381 -1.855 10.686 1.00 0.00 N ATOM 144 CA LYS A 10 -11.665 -0.461 10.352 1.00 0.00 C ATOM 145 C LYS A 10 -12.461 -0.409 9.049 1.00 0.00 C ATOM 146 O LYS A 10 -13.501 0.240 8.991 1.00 0.00 O ATOM 147 CB LYS A 10 -10.383 0.383 10.267 1.00 0.00 C ATOM 148 CG LYS A 10 -10.005 1.055 11.595 1.00 0.00 C ATOM 149 CD LYS A 10 -9.455 0.083 12.647 1.00 0.00 C ATOM 150 CE LYS A 10 -10.531 -0.527 13.558 1.00 0.00 C ATOM 151 NZ LYS A 10 -10.004 -1.673 14.327 1.00 0.00 N ATOM 0 H LYS A 10 -10.400 -2.125 10.615 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.262 -0.024 11.152 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.559 -0.253 9.943 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.512 1.151 9.504 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.259 1.826 11.402 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.884 1.556 12.001 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.924 -0.722 12.140 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.725 0.607 13.264 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.901 0.234 14.245 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.379 -0.852 12.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.740 -2.402 14.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.178 -2.070 13.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.722 -1.354 15.276 1.00 0.00 H new ATOM 165 N GLY A 11 -11.975 -1.091 8.015 1.00 0.00 N ATOM 166 CA GLY A 11 -12.622 -1.171 6.719 1.00 0.00 C ATOM 167 C GLY A 11 -11.696 -1.925 5.775 1.00 0.00 C ATOM 168 O GLY A 11 -10.494 -1.657 5.762 1.00 0.00 O ATOM 0 H GLY A 11 -11.100 -1.613 8.061 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.580 -1.684 6.803 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.828 -0.172 6.334 1.00 0.00 H new ATOM 172 N ASN A 12 -12.233 -2.884 5.017 1.00 0.00 N ATOM 173 CA ASN A 12 -11.467 -3.645 4.037 1.00 0.00 C ATOM 174 C ASN A 12 -10.886 -2.710 2.977 1.00 0.00 C ATOM 175 O ASN A 12 -11.435 -1.633 2.741 1.00 0.00 O ATOM 176 CB ASN A 12 -12.350 -4.721 3.391 1.00 0.00 C ATOM 177 CG ASN A 12 -13.516 -4.115 2.615 1.00 0.00 C ATOM 178 OD1 ASN A 12 -14.315 -3.373 3.179 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.626 -4.414 1.324 1.00 0.00 N ATOM 0 H ASN A 12 -13.216 -3.153 5.069 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.640 -4.141 4.545 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.746 -5.331 2.719 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.736 -5.385 4.164 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.391 -4.023 0.773 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.946 -5.034 0.884 1.00 0.00 H new ATOM 186 N VAL A 13 -9.766 -3.110 2.365 1.00 0.00 N ATOM 187 CA VAL A 13 -9.035 -2.290 1.409 1.00 0.00 C ATOM 188 C VAL A 13 -8.580 -3.176 0.244 1.00 0.00 C ATOM 189 O VAL A 13 -8.242 -4.344 0.431 1.00 0.00 O ATOM 190 CB VAL A 13 -7.870 -1.522 2.084 1.00 0.00 C ATOM 191 CG1 VAL A 13 -8.112 -1.220 3.568 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.530 -2.249 1.990 1.00 0.00 C ATOM 0 H VAL A 13 -9.342 -4.024 2.525 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.691 -1.515 1.011 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.831 -0.591 1.518 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.256 -0.681 3.974 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.008 -0.609 3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.244 -2.155 4.113 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.759 -1.656 2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.608 -3.220 2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.265 -2.390 0.942 1.00 0.00 H new ATOM 202 N THR A 14 -8.566 -2.621 -0.966 1.00 0.00 N ATOM 203 CA THR A 14 -8.080 -3.298 -2.157 1.00 0.00 C ATOM 204 C THR A 14 -6.616 -2.907 -2.353 1.00 0.00 C ATOM 205 O THR A 14 -6.361 -1.742 -2.642 1.00 0.00 O ATOM 206 CB THR A 14 -8.970 -2.894 -3.345 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.320 -3.174 -3.025 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.621 -3.673 -4.612 1.00 0.00 C ATOM 0 H THR A 14 -8.898 -1.673 -1.145 1.00 0.00 H new ATOM 0 HA THR A 14 -8.130 -4.383 -2.068 1.00 0.00 H new ATOM 0 HB THR A 14 -8.809 -1.832 -3.530 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.894 -2.918 -3.777 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.274 -3.356 -5.425 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.583 -3.480 -4.883 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.757 -4.739 -4.432 1.00 0.00 H new ATOM 216 N PHE A 15 -5.651 -3.825 -2.182 1.00 0.00 N ATOM 217 CA PHE A 15 -4.272 -3.506 -2.549 1.00 0.00 C ATOM 218 C PHE A 15 -4.215 -3.599 -4.068 1.00 0.00 C ATOM 219 O PHE A 15 -4.415 -4.683 -4.619 1.00 0.00 O ATOM 220 CB PHE A 15 -3.224 -4.476 -1.979 1.00 0.00 C ATOM 221 CG PHE A 15 -2.992 -4.567 -0.479 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.959 -4.158 0.458 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.818 -5.196 -0.024 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.729 -4.324 1.833 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.602 -5.390 1.351 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.562 -4.959 2.278 1.00 0.00 C ATOM 0 H PHE A 15 -5.796 -4.762 -1.805 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.030 -2.524 -2.143 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.489 -5.475 -2.325 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.268 -4.223 -2.438 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.883 -3.714 0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.079 -5.532 -0.736 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.452 -3.962 2.548 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.697 -5.871 1.694 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.402 -5.116 3.334 1.00 0.00 H new ATOM 236 N ASP A 16 -3.939 -2.491 -4.742 1.00 0.00 N ATOM 237 CA ASP A 16 -3.809 -2.412 -6.176 1.00 0.00 C ATOM 238 C ASP A 16 -2.340 -2.699 -6.445 1.00 0.00 C ATOM 239 O ASP A 16 -1.472 -2.009 -5.920 1.00 0.00 O ATOM 240 CB ASP A 16 -4.252 -1.037 -6.723 1.00 0.00 C ATOM 241 CG ASP A 16 -4.633 0.061 -5.720 1.00 0.00 C ATOM 242 OD1 ASP A 16 -4.111 0.053 -4.582 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.415 0.938 -6.143 1.00 0.00 O ATOM 0 H ASP A 16 -3.796 -1.593 -4.280 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.458 -3.124 -6.686 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.444 -0.652 -7.346 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.108 -1.200 -7.377 1.00 0.00 H new ATOM 248 N HIS A 17 -2.052 -3.761 -7.197 1.00 0.00 N ATOM 249 CA HIS A 17 -0.701 -4.271 -7.347 1.00 0.00 C ATOM 250 C HIS A 17 -0.169 -3.800 -8.699 1.00 0.00 C ATOM 251 O HIS A 17 0.797 -3.040 -8.762 1.00 0.00 O ATOM 252 CB HIS A 17 -0.742 -5.802 -7.199 1.00 0.00 C ATOM 253 CG HIS A 17 0.373 -6.439 -6.413 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.227 -7.478 -5.524 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.690 -6.076 -6.408 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.427 -7.714 -4.976 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.355 -6.876 -5.468 1.00 0.00 N ATOM 0 H HIS A 17 -2.753 -4.288 -7.717 1.00 0.00 H new ATOM 0 HA HIS A 17 -0.021 -3.897 -6.582 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.687 -6.072 -6.728 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.747 -6.240 -8.197 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.638 -7.978 -5.319 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.140 -5.308 -7.020 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.622 -8.477 -4.237 1.00 0.00 H new ATOM 265 N LYS A 18 -0.835 -4.209 -9.785 1.00 0.00 N ATOM 266 CA LYS A 18 -0.465 -3.802 -11.134 1.00 0.00 C ATOM 267 C LYS A 18 -0.743 -2.315 -11.287 1.00 0.00 C ATOM 268 O LYS A 18 0.151 -1.566 -11.664 1.00 0.00 O ATOM 269 CB LYS A 18 -1.192 -4.623 -12.212 1.00 0.00 C ATOM 270 CG LYS A 18 -0.812 -4.135 -13.623 1.00 0.00 C ATOM 271 CD LYS A 18 -1.290 -5.124 -14.697 1.00 0.00 C ATOM 272 CE LYS A 18 -0.814 -4.727 -16.106 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.513 -3.537 -16.633 1.00 0.00 N ATOM 0 H LYS A 18 -1.643 -4.830 -9.747 1.00 0.00 H new ATOM 0 HA LYS A 18 0.598 -3.994 -11.279 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.936 -5.677 -12.106 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.270 -4.541 -12.072 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.254 -3.155 -13.804 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.269 -4.014 -13.691 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.922 -6.122 -14.459 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.379 -5.174 -14.684 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.258 -4.531 -16.081 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.969 -5.565 -16.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.190 -3.346 -17.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.538 -3.710 -16.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.304 -2.716 -16.030 1.00 0.00 H new ATOM 287 N ALA A 19 -1.980 -1.904 -10.993 1.00 0.00 N ATOM 288 CA ALA A 19 -2.410 -0.518 -11.120 1.00 0.00 C ATOM 289 C ALA A 19 -1.425 0.422 -10.424 1.00 0.00 C ATOM 290 O ALA A 19 -1.039 1.436 -11.000 1.00 0.00 O ATOM 291 CB ALA A 19 -3.831 -0.355 -10.578 1.00 0.00 C ATOM 0 H ALA A 19 -2.712 -2.531 -10.659 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.422 -0.247 -12.176 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.142 0.685 -10.678 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.511 -0.993 -11.143 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.854 -0.641 -9.526 1.00 0.00 H new ATOM 297 N HIS A 20 -0.963 0.052 -9.221 1.00 0.00 N ATOM 298 CA HIS A 20 0.092 0.832 -8.584 1.00 0.00 C ATOM 299 C HIS A 20 1.381 0.708 -9.396 1.00 0.00 C ATOM 300 O HIS A 20 1.984 1.713 -9.771 1.00 0.00 O ATOM 301 CB HIS A 20 0.301 0.404 -7.125 1.00 0.00 C ATOM 302 CG HIS A 20 -0.625 1.093 -6.153 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.905 1.481 -6.446 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.299 1.646 -4.937 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.346 2.215 -5.418 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.411 2.354 -4.460 1.00 0.00 N ATOM 0 H HIS A 20 -1.293 -0.754 -8.690 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.208 1.880 -8.564 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.158 -0.674 -7.048 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.332 0.610 -6.839 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.426 1.252 -7.292 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.652 1.551 -4.435 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.335 2.645 -5.363 1.00 0.00 H new ATOM 314 N ALA A 21 1.827 -0.522 -9.658 1.00 0.00 N ATOM 315 CA ALA A 21 3.072 -0.780 -10.365 1.00 0.00 C ATOM 316 C ALA A 21 3.257 0.048 -11.636 1.00 0.00 C ATOM 317 O ALA A 21 4.381 0.467 -11.898 1.00 0.00 O ATOM 318 CB ALA A 21 3.208 -2.257 -10.697 1.00 0.00 C ATOM 0 H ALA A 21 1.328 -1.368 -9.382 1.00 0.00 H new ATOM 0 HA ALA A 21 3.859 -0.472 -9.677 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.146 -2.426 -11.225 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.200 -2.839 -9.776 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.375 -2.566 -11.328 1.00 0.00 H new ATOM 324 N GLU A 22 2.200 0.292 -12.419 1.00 0.00 N ATOM 325 CA GLU A 22 2.313 1.112 -13.627 1.00 0.00 C ATOM 326 C GLU A 22 2.969 2.467 -13.336 1.00 0.00 C ATOM 327 O GLU A 22 3.692 3.001 -14.173 1.00 0.00 O ATOM 328 CB GLU A 22 0.950 1.311 -14.306 1.00 0.00 C ATOM 329 CG GLU A 22 0.147 0.008 -14.349 1.00 0.00 C ATOM 330 CD GLU A 22 -0.896 -0.053 -15.455 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.120 0.973 -16.126 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.440 -1.167 -15.624 1.00 0.00 O ATOM 0 H GLU A 22 1.262 -0.065 -12.238 1.00 0.00 H new ATOM 0 HA GLU A 22 2.959 0.567 -14.316 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.383 2.071 -13.769 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.099 1.681 -15.320 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.838 -0.826 -14.472 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.351 -0.129 -13.389 1.00 0.00 H new ATOM 339 N LYS A 23 2.707 3.019 -12.149 1.00 0.00 N ATOM 340 CA LYS A 23 3.335 4.232 -11.659 1.00 0.00 C ATOM 341 C LYS A 23 4.597 3.879 -10.864 1.00 0.00 C ATOM 342 O LYS A 23 5.676 4.394 -11.147 1.00 0.00 O ATOM 343 CB LYS A 23 2.312 4.998 -10.807 1.00 0.00 C ATOM 344 CG LYS A 23 1.187 5.592 -11.670 1.00 0.00 C ATOM 345 CD LYS A 23 1.543 6.952 -12.289 1.00 0.00 C ATOM 346 CE LYS A 23 1.523 8.068 -11.231 1.00 0.00 C ATOM 347 NZ LYS A 23 1.812 9.392 -11.817 1.00 0.00 N ATOM 0 H LYS A 23 2.036 2.620 -11.493 1.00 0.00 H new ATOM 0 HA LYS A 23 3.645 4.870 -12.486 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.884 4.328 -10.062 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.816 5.798 -10.264 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.943 4.891 -12.468 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.291 5.703 -11.059 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.531 6.899 -12.746 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.836 7.189 -13.084 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.547 8.091 -10.747 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.257 7.846 -10.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.789 10.115 -11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.754 9.379 -12.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.097 9.616 -12.538 1.00 0.00 H new ATOM 361 N LEU A 24 4.456 3.035 -9.840 1.00 0.00 N ATOM 362 CA LEU A 24 5.490 2.754 -8.863 1.00 0.00 C ATOM 363 C LEU A 24 6.705 2.007 -9.410 1.00 0.00 C ATOM 364 O LEU A 24 7.833 2.348 -9.067 1.00 0.00 O ATOM 365 CB LEU A 24 4.870 1.938 -7.732 1.00 0.00 C ATOM 366 CG LEU A 24 4.142 2.830 -6.724 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.782 3.334 -7.200 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.870 2.025 -5.458 1.00 0.00 C ATOM 0 H LEU A 24 3.593 2.518 -9.670 1.00 0.00 H new ATOM 0 HA LEU A 24 5.867 3.719 -8.525 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.171 1.213 -8.148 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.650 1.373 -7.221 1.00 0.00 H new ATOM 0 HG LEU A 24 4.795 3.689 -6.570 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.334 3.958 -6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.909 3.920 -8.110 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.130 2.485 -7.403 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.351 2.652 -4.733 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.250 1.162 -5.702 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.814 1.684 -5.033 1.00 0.00 H new ATOM 380 N GLY A 25 6.487 0.942 -10.182 1.00 0.00 N ATOM 381 CA GLY A 25 7.575 0.166 -10.753 1.00 0.00 C ATOM 382 C GLY A 25 8.175 -0.876 -9.805 1.00 0.00 C ATOM 383 O GLY A 25 9.388 -1.065 -9.800 1.00 0.00 O ATOM 0 H GLY A 25 5.557 0.599 -10.424 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.213 -0.341 -11.648 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.364 0.848 -11.070 1.00 0.00 H new ATOM 387 N CYS A 26 7.326 -1.566 -9.032 1.00 0.00 N ATOM 388 CA CYS A 26 7.665 -2.696 -8.157 1.00 0.00 C ATOM 389 C CYS A 26 8.558 -2.283 -6.981 1.00 0.00 C ATOM 390 O CYS A 26 8.113 -2.268 -5.829 1.00 0.00 O ATOM 391 CB CYS A 26 8.232 -3.898 -8.892 1.00 0.00 C ATOM 392 SG CYS A 26 7.382 -4.395 -10.426 1.00 0.00 S ATOM 0 H CYS A 26 6.332 -1.339 -8.998 1.00 0.00 H new ATOM 0 HA CYS A 26 6.710 -3.022 -7.745 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.274 -3.689 -9.133 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.227 -4.748 -8.209 1.00 0.00 H new ATOM 397 N ASP A 27 9.805 -1.904 -7.266 1.00 0.00 N ATOM 398 CA ASP A 27 10.851 -1.642 -6.281 1.00 0.00 C ATOM 399 C ASP A 27 10.662 -0.308 -5.543 1.00 0.00 C ATOM 400 O ASP A 27 11.584 0.200 -4.909 1.00 0.00 O ATOM 401 CB ASP A 27 12.231 -1.740 -6.952 1.00 0.00 C ATOM 402 CG ASP A 27 12.573 -3.155 -7.404 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.279 -4.097 -6.633 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.160 -3.279 -8.500 1.00 0.00 O ATOM 0 H ASP A 27 10.124 -1.767 -8.225 1.00 0.00 H new ATOM 0 HA ASP A 27 10.780 -2.408 -5.509 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.259 -1.073 -7.813 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.994 -1.393 -6.255 1.00 0.00 H new ATOM 409 N ALA A 28 9.457 0.263 -5.609 1.00 0.00 N ATOM 410 CA ALA A 28 9.007 1.308 -4.707 1.00 0.00 C ATOM 411 C ALA A 28 8.459 0.680 -3.423 1.00 0.00 C ATOM 412 O ALA A 28 8.567 1.277 -2.354 1.00 0.00 O ATOM 413 CB ALA A 28 7.919 2.123 -5.401 1.00 0.00 C ATOM 0 H ALA A 28 8.759 0.002 -6.306 1.00 0.00 H new ATOM 0 HA ALA A 28 9.840 1.961 -4.447 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.573 2.911 -4.733 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.323 2.569 -6.310 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.083 1.471 -5.657 1.00 0.00 H new ATOM 419 N CYS A 29 7.835 -0.500 -3.540 1.00 0.00 N ATOM 420 CA CYS A 29 7.304 -1.254 -2.410 1.00 0.00 C ATOM 421 C CYS A 29 8.275 -2.382 -2.067 1.00 0.00 C ATOM 422 O CYS A 29 8.570 -2.621 -0.898 1.00 0.00 O ATOM 423 CB CYS A 29 5.944 -1.818 -2.735 1.00 0.00 C ATOM 424 SG CYS A 29 4.709 -0.508 -2.958 1.00 0.00 S ATOM 0 H CYS A 29 7.686 -0.959 -4.438 1.00 0.00 H new ATOM 0 HA CYS A 29 7.195 -0.588 -1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.006 -2.417 -3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.626 -2.485 -1.934 1.00 0.00 H new ATOM 429 N HIS A 30 8.748 -3.088 -3.097 1.00 0.00 N ATOM 430 CA HIS A 30 9.773 -4.110 -2.985 1.00 0.00 C ATOM 431 C HIS A 30 11.158 -3.454 -3.080 1.00 0.00 C ATOM 432 O HIS A 30 11.255 -2.229 -3.034 1.00 0.00 O ATOM 433 CB HIS A 30 9.495 -5.135 -4.087 1.00 0.00 C ATOM 434 CG HIS A 30 8.155 -5.797 -3.889 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.869 -6.749 -2.937 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.018 -5.578 -4.619 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.594 -7.125 -3.123 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.027 -6.437 -4.130 1.00 0.00 N ATOM 0 H HIS A 30 8.416 -2.956 -4.052 1.00 0.00 H new ATOM 0 HA HIS A 30 9.757 -4.626 -2.025 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.521 -4.644 -5.060 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.280 -5.891 -4.091 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.507 -7.103 -2.224 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.906 -4.870 -5.427 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.089 -7.881 -2.540 1.00 0.00 H new ATOM 446 N GLU A 31 12.224 -4.252 -3.197 1.00 0.00 N ATOM 447 CA GLU A 31 13.589 -3.741 -3.224 1.00 0.00 C ATOM 448 C GLU A 31 14.544 -4.748 -3.878 1.00 0.00 C ATOM 449 O GLU A 31 15.497 -5.215 -3.259 1.00 0.00 O ATOM 450 CB GLU A 31 14.020 -3.315 -1.807 1.00 0.00 C ATOM 451 CG GLU A 31 13.710 -4.354 -0.714 1.00 0.00 C ATOM 452 CD GLU A 31 14.200 -3.888 0.653 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.409 -3.591 0.756 1.00 0.00 O ATOM 454 OE2 GLU A 31 13.355 -3.839 1.573 1.00 0.00 O ATOM 0 H GLU A 31 12.160 -5.267 -3.275 1.00 0.00 H new ATOM 0 HA GLU A 31 13.631 -2.849 -3.849 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.092 -3.116 -1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 31 13.522 -2.379 -1.554 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.636 -4.534 -0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.183 -5.303 -0.967 1.00 0.00 H new ATOM 461 N GLY A 32 14.307 -5.062 -5.153 1.00 0.00 N ATOM 462 CA GLY A 32 15.174 -5.922 -5.941 1.00 0.00 C ATOM 463 C GLY A 32 14.778 -7.381 -5.748 1.00 0.00 C ATOM 464 O GLY A 32 15.186 -8.009 -4.777 1.00 0.00 O ATOM 0 H GLY A 32 13.496 -4.719 -5.668 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.104 -5.654 -6.995 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.212 -5.776 -5.643 1.00 0.00 H new ATOM 468 N THR A 33 13.986 -7.914 -6.686 1.00 0.00 N ATOM 469 CA THR A 33 13.491 -9.286 -6.691 1.00 0.00 C ATOM 470 C THR A 33 12.446 -9.478 -5.578 1.00 0.00 C ATOM 471 O THR A 33 12.803 -9.760 -4.436 1.00 0.00 O ATOM 472 CB THR A 33 14.649 -10.295 -6.614 1.00 0.00 C ATOM 473 OG1 THR A 33 15.626 -9.974 -7.587 1.00 0.00 O ATOM 474 CG2 THR A 33 14.164 -11.725 -6.870 1.00 0.00 C ATOM 0 H THR A 33 13.663 -7.377 -7.491 1.00 0.00 H new ATOM 0 HA THR A 33 12.987 -9.481 -7.638 1.00 0.00 H new ATOM 0 HB THR A 33 15.070 -10.239 -5.610 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.363 -10.617 -7.535 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.008 -12.412 -6.808 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.420 -11.996 -6.121 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.719 -11.786 -7.863 1.00 0.00 H new ATOM 482 N PRO A 34 11.148 -9.315 -5.881 1.00 0.00 N ATOM 483 CA PRO A 34 10.100 -9.360 -4.876 1.00 0.00 C ATOM 484 C PRO A 34 9.856 -10.794 -4.399 1.00 0.00 C ATOM 485 O PRO A 34 10.333 -11.754 -5.002 1.00 0.00 O ATOM 486 CB PRO A 34 8.865 -8.787 -5.570 1.00 0.00 C ATOM 487 CG PRO A 34 9.069 -9.213 -7.019 1.00 0.00 C ATOM 488 CD PRO A 34 10.580 -9.085 -7.200 1.00 0.00 C ATOM 0 HA PRO A 34 10.363 -8.792 -3.984 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.942 -9.192 -5.155 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.810 -7.703 -5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.726 -10.233 -7.193 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.523 -8.571 -7.710 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.952 -9.813 -7.921 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.848 -8.098 -7.577 1.00 0.00 H new ATOM 496 N ALA A 35 9.087 -10.928 -3.315 1.00 0.00 N ATOM 497 CA ALA A 35 8.793 -12.217 -2.697 1.00 0.00 C ATOM 498 C ALA A 35 7.478 -12.182 -1.925 1.00 0.00 C ATOM 499 O ALA A 35 6.643 -13.069 -2.064 1.00 0.00 O ATOM 500 CB ALA A 35 9.956 -12.633 -1.789 1.00 0.00 C ATOM 0 H ALA A 35 8.650 -10.138 -2.841 1.00 0.00 H new ATOM 0 HA ALA A 35 8.678 -12.960 -3.487 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.732 -13.596 -1.330 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.868 -12.716 -2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.096 -11.883 -1.010 1.00 0.00 H new ATOM 506 N LYS A 36 7.338 -11.157 -1.088 1.00 0.00 N ATOM 507 CA LYS A 36 6.289 -10.898 -0.113 1.00 0.00 C ATOM 508 C LYS A 36 6.560 -9.521 0.507 1.00 0.00 C ATOM 509 O LYS A 36 7.609 -8.948 0.213 1.00 0.00 O ATOM 510 CB LYS A 36 6.273 -12.006 0.930 1.00 0.00 C ATOM 511 CG LYS A 36 7.514 -11.947 1.815 1.00 0.00 C ATOM 512 CD LYS A 36 7.785 -13.315 2.425 1.00 0.00 C ATOM 513 CE LYS A 36 6.785 -13.668 3.536 1.00 0.00 C ATOM 514 NZ LYS A 36 7.115 -14.954 4.187 1.00 0.00 N ATOM 0 H LYS A 36 8.032 -10.410 -1.078 1.00 0.00 H new ATOM 0 HA LYS A 36 5.304 -10.888 -0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.379 -11.916 1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.222 -12.975 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.374 -11.625 1.228 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.373 -11.209 2.605 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.739 -14.074 1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.797 -13.335 2.830 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.777 -12.874 4.283 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.780 -13.721 3.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.417 -15.156 4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.097 -15.716 3.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.064 -14.896 4.610 1.00 0.00 H new ATOM 528 N ILE A 37 5.674 -9.023 1.382 1.00 0.00 N ATOM 529 CA ILE A 37 5.928 -7.881 2.262 1.00 0.00 C ATOM 530 C ILE A 37 5.153 -8.136 3.560 1.00 0.00 C ATOM 531 O ILE A 37 4.015 -8.600 3.518 1.00 0.00 O ATOM 532 CB ILE A 37 5.497 -6.538 1.629 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.166 -6.302 0.263 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.818 -5.368 2.575 1.00 0.00 C ATOM 535 CD1 ILE A 37 5.910 -4.913 -0.330 1.00 0.00 C ATOM 0 H ILE A 37 4.739 -9.415 1.497 1.00 0.00 H new ATOM 0 HA ILE A 37 6.999 -7.794 2.445 1.00 0.00 H new ATOM 0 HB ILE A 37 4.420 -6.591 1.469 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.241 -6.448 0.368 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.809 -7.056 -0.439 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.508 -4.431 2.113 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.284 -5.503 3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.890 -5.340 2.768 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.416 -4.829 -1.292 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.839 -4.769 -0.470 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.293 -4.151 0.349 1.00 0.00 H new ATOM 547 N ALA A 38 5.760 -7.841 4.714 1.00 0.00 N ATOM 548 CA ALA A 38 5.137 -8.033 6.019 1.00 0.00 C ATOM 549 C ALA A 38 4.108 -6.931 6.297 1.00 0.00 C ATOM 550 O ALA A 38 4.390 -5.979 7.027 1.00 0.00 O ATOM 551 CB ALA A 38 6.225 -8.081 7.096 1.00 0.00 C ATOM 0 H ALA A 38 6.705 -7.460 4.765 1.00 0.00 H new ATOM 0 HA ALA A 38 4.598 -8.980 6.031 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.764 -8.224 8.073 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.904 -8.908 6.890 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.783 -7.144 7.092 1.00 0.00 H new ATOM 557 N ILE A 39 2.915 -7.052 5.709 1.00 0.00 N ATOM 558 CA ILE A 39 1.819 -6.111 5.910 1.00 0.00 C ATOM 559 C ILE A 39 0.835 -6.606 6.978 1.00 0.00 C ATOM 560 O ILE A 39 0.061 -7.535 6.736 1.00 0.00 O ATOM 561 CB ILE A 39 1.131 -5.812 4.573 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.065 -5.091 3.584 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.141 -4.993 4.810 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.680 -3.776 4.072 1.00 0.00 C ATOM 0 H ILE A 39 2.684 -7.816 5.074 1.00 0.00 H new ATOM 0 HA ILE A 39 2.229 -5.175 6.290 1.00 0.00 H new ATOM 0 HB ILE A 39 0.865 -6.767 4.119 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.875 -5.771 3.320 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.507 -4.890 2.670 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.623 -4.785 3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.824 -5.557 5.446 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.117 -4.053 5.298 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.318 -3.361 3.292 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.885 -3.068 4.306 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.275 -3.962 4.966 1.00 0.00 H new ATOM 576 N ASP A 40 0.865 -5.923 8.131 1.00 0.00 N ATOM 577 CA ASP A 40 -0.003 -6.110 9.292 1.00 0.00 C ATOM 578 C ASP A 40 -0.475 -4.719 9.753 1.00 0.00 C ATOM 579 O ASP A 40 -1.504 -4.230 9.301 1.00 0.00 O ATOM 580 CB ASP A 40 0.760 -6.943 10.350 1.00 0.00 C ATOM 581 CG ASP A 40 0.485 -6.556 11.797 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.564 -6.964 12.330 1.00 0.00 O ATOM 583 OD2 ASP A 40 1.321 -5.768 12.302 1.00 0.00 O ATOM 0 H ASP A 40 1.543 -5.176 8.283 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.906 -6.681 9.074 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.504 -7.994 10.216 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.830 -6.849 10.162 1.00 0.00 H new ATOM 588 N LYS A 41 0.298 -4.027 10.588 1.00 0.00 N ATOM 589 CA LYS A 41 0.014 -2.688 11.083 1.00 0.00 C ATOM 590 C LYS A 41 1.353 -2.034 11.449 1.00 0.00 C ATOM 591 O LYS A 41 1.424 -1.167 12.320 1.00 0.00 O ATOM 592 CB LYS A 41 -0.934 -2.802 12.288 1.00 0.00 C ATOM 593 CG LYS A 41 -1.587 -1.464 12.680 1.00 0.00 C ATOM 594 CD LYS A 41 -1.888 -1.425 14.185 1.00 0.00 C ATOM 595 CE LYS A 41 -0.605 -1.150 14.992 1.00 0.00 C ATOM 596 NZ LYS A 41 -0.819 -1.280 16.448 1.00 0.00 N ATOM 0 H LYS A 41 1.174 -4.402 10.951 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.480 -2.066 10.336 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.716 -3.526 12.059 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.379 -3.191 13.142 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.925 -0.640 12.415 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.510 -1.325 12.116 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.627 -0.651 14.393 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.324 -2.374 14.498 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.175 -1.844 14.678 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.246 -0.145 14.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.072 -1.086 16.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.544 -0.600 16.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.136 -2.246 16.667 1.00 0.00 H new ATOM 610 N LYS A 42 2.421 -2.472 10.775 1.00 0.00 N ATOM 611 CA LYS A 42 3.755 -1.916 10.864 1.00 0.00 C ATOM 612 C LYS A 42 3.993 -1.156 9.562 1.00 0.00 C ATOM 613 O LYS A 42 3.516 -0.035 9.416 1.00 0.00 O ATOM 614 CB LYS A 42 4.764 -3.052 11.101 1.00 0.00 C ATOM 615 CG LYS A 42 4.641 -3.619 12.521 1.00 0.00 C ATOM 616 CD LYS A 42 5.621 -4.792 12.688 1.00 0.00 C ATOM 617 CE LYS A 42 5.850 -5.171 14.159 1.00 0.00 C ATOM 618 NZ LYS A 42 6.670 -4.172 14.877 1.00 0.00 N ATOM 0 H LYS A 42 2.366 -3.258 10.127 1.00 0.00 H new ATOM 0 HA LYS A 42 3.875 -1.228 11.701 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.597 -3.847 10.374 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.777 -2.681 10.942 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.857 -2.842 13.255 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.620 -3.955 12.704 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.238 -5.659 12.149 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.576 -4.530 12.232 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.887 -5.274 14.659 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.340 -6.143 14.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.868 -4.512 15.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.566 -4.029 14.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.153 -3.271 14.928 1.00 0.00 H new ATOM 632 N SER A 43 4.677 -1.775 8.595 1.00 0.00 N ATOM 633 CA SER A 43 5.010 -1.180 7.311 1.00 0.00 C ATOM 634 C SER A 43 3.849 -0.397 6.697 1.00 0.00 C ATOM 635 O SER A 43 4.007 0.799 6.448 1.00 0.00 O ATOM 636 CB SER A 43 5.566 -2.270 6.399 1.00 0.00 C ATOM 637 OG SER A 43 6.856 -2.601 6.880 1.00 0.00 O ATOM 0 H SER A 43 5.021 -2.730 8.693 1.00 0.00 H new ATOM 0 HA SER A 43 5.782 -0.424 7.454 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.917 -3.145 6.406 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.618 -1.920 5.368 1.00 0.00 H new ATOM 0 HG SER A 43 7.245 -3.303 6.317 1.00 0.00 H new ATOM 643 N ALA A 44 2.689 -1.046 6.502 1.00 0.00 N ATOM 644 CA ALA A 44 1.440 -0.447 6.010 1.00 0.00 C ATOM 645 C ALA A 44 1.170 0.943 6.581 1.00 0.00 C ATOM 646 O ALA A 44 0.681 1.843 5.907 1.00 0.00 O ATOM 647 CB ALA A 44 0.267 -1.346 6.403 1.00 0.00 C ATOM 0 H ALA A 44 2.593 -2.044 6.691 1.00 0.00 H new ATOM 0 HA ALA A 44 1.545 -0.352 4.929 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.664 -0.909 6.042 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.400 -2.333 5.960 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.227 -1.438 7.488 1.00 0.00 H new ATOM 653 N HIS A 45 1.461 1.077 7.863 1.00 0.00 N ATOM 654 CA HIS A 45 1.112 2.211 8.697 1.00 0.00 C ATOM 655 C HIS A 45 2.332 3.085 8.991 1.00 0.00 C ATOM 656 O HIS A 45 2.215 4.097 9.679 1.00 0.00 O ATOM 657 CB HIS A 45 0.478 1.657 9.973 1.00 0.00 C ATOM 658 CG HIS A 45 -1.026 1.663 9.945 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.780 2.159 10.971 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.880 1.280 8.933 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.058 2.065 10.600 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.189 1.545 9.364 1.00 0.00 N ATOM 0 H HIS A 45 1.974 0.360 8.376 1.00 0.00 H new ATOM 0 HA HIS A 45 0.404 2.861 8.184 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.827 0.636 10.129 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.820 2.245 10.825 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.431 2.531 11.854 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.594 0.854 7.983 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.890 2.370 11.218 1.00 0.00 H new ATOM 670 N LYS A 46 3.484 2.701 8.447 1.00 0.00 N ATOM 671 CA LYS A 46 4.729 3.425 8.481 1.00 0.00 C ATOM 672 C LYS A 46 4.992 3.842 7.027 1.00 0.00 C ATOM 673 O LYS A 46 4.119 4.398 6.356 1.00 0.00 O ATOM 674 CB LYS A 46 5.780 2.464 9.081 1.00 0.00 C ATOM 675 CG LYS A 46 7.071 3.159 9.532 1.00 0.00 C ATOM 676 CD LYS A 46 8.214 2.176 9.851 1.00 0.00 C ATOM 677 CE LYS A 46 9.086 1.754 8.651 1.00 0.00 C ATOM 678 NZ LYS A 46 8.459 0.759 7.753 1.00 0.00 N ATOM 0 H LYS A 46 3.566 1.819 7.941 1.00 0.00 H new ATOM 0 HA LYS A 46 4.743 4.325 9.096 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.340 1.947 9.934 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.028 1.704 8.340 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.398 3.844 8.750 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.861 3.761 10.416 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.859 2.629 10.604 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.784 1.279 10.297 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.335 2.642 8.070 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.024 1.345 9.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.191 0.126 7.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.761 0.201 8.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.984 1.250 6.969 1.00 0.00 H new ATOM 692 N ASP A 47 6.176 3.498 6.521 1.00 0.00 N ATOM 693 CA ASP A 47 6.696 3.958 5.252 1.00 0.00 C ATOM 694 C ASP A 47 6.374 3.007 4.109 1.00 0.00 C ATOM 695 O ASP A 47 6.959 3.125 3.037 1.00 0.00 O ATOM 696 CB ASP A 47 8.193 4.258 5.380 1.00 0.00 C ATOM 697 CG ASP A 47 8.433 5.331 6.428 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.885 6.440 6.240 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.093 4.987 7.431 1.00 0.00 O ATOM 0 H ASP A 47 6.815 2.869 7.007 1.00 0.00 H new ATOM 0 HA ASP A 47 6.191 4.888 4.991 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.730 3.349 5.652 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.588 4.586 4.418 1.00 0.00 H new ATOM 704 N ALA A 48 5.414 2.097 4.313 1.00 0.00 N ATOM 705 CA ALA A 48 4.639 1.624 3.189 1.00 0.00 C ATOM 706 C ALA A 48 3.503 2.625 2.992 1.00 0.00 C ATOM 707 O ALA A 48 3.708 3.686 2.401 1.00 0.00 O ATOM 708 CB ALA A 48 4.170 0.180 3.404 1.00 0.00 C ATOM 0 H ALA A 48 5.170 1.693 5.217 1.00 0.00 H new ATOM 0 HA ALA A 48 5.233 1.576 2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.590 -0.146 2.541 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.037 -0.470 3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.550 0.128 4.299 1.00 0.00 H new ATOM 714 N CYS A 49 2.300 2.283 3.458 1.00 0.00 N ATOM 715 CA CYS A 49 1.098 2.784 2.825 1.00 0.00 C ATOM 716 C CYS A 49 0.706 4.155 3.394 1.00 0.00 C ATOM 717 O CYS A 49 0.330 5.039 2.630 1.00 0.00 O ATOM 718 CB CYS A 49 0.004 1.724 2.749 1.00 0.00 C ATOM 719 SG CYS A 49 0.638 0.094 2.206 1.00 0.00 S ATOM 0 H CYS A 49 2.142 1.671 4.259 1.00 0.00 H new ATOM 0 HA CYS A 49 1.296 2.989 1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.464 1.620 3.728 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.771 2.056 2.059 1.00 0.00 H new ATOM 724 N LYS A 50 0.803 4.381 4.714 1.00 0.00 N ATOM 725 CA LYS A 50 0.722 5.723 5.271 1.00 0.00 C ATOM 726 C LYS A 50 1.601 6.739 4.521 1.00 0.00 C ATOM 727 O LYS A 50 1.074 7.739 4.029 1.00 0.00 O ATOM 728 CB LYS A 50 1.040 5.702 6.777 1.00 0.00 C ATOM 729 CG LYS A 50 -0.221 5.888 7.633 1.00 0.00 C ATOM 730 CD LYS A 50 -0.710 7.344 7.554 1.00 0.00 C ATOM 731 CE LYS A 50 -2.016 7.541 8.337 1.00 0.00 C ATOM 732 NZ LYS A 50 -2.572 8.899 8.163 1.00 0.00 N ATOM 0 H LYS A 50 0.938 3.646 5.408 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.305 6.062 5.138 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.516 4.756 7.034 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.755 6.492 7.008 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.006 5.215 7.288 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.008 5.625 8.669 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.057 8.009 7.951 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.864 7.621 6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.750 6.805 8.008 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.834 7.358 9.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.586 8.891 8.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.079 9.560 8.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.442 9.204 7.177 1.00 0.00 H new ATOM 746 N THR A 51 2.924 6.549 4.476 1.00 0.00 N ATOM 747 CA THR A 51 3.803 7.590 3.947 1.00 0.00 C ATOM 748 C THR A 51 3.597 7.849 2.450 1.00 0.00 C ATOM 749 O THR A 51 3.283 8.982 2.075 1.00 0.00 O ATOM 750 CB THR A 51 5.271 7.306 4.285 1.00 0.00 C ATOM 751 OG1 THR A 51 5.377 7.127 5.684 1.00 0.00 O ATOM 752 CG2 THR A 51 6.199 8.459 3.895 1.00 0.00 C ATOM 0 H THR A 51 3.399 5.703 4.792 1.00 0.00 H new ATOM 0 HA THR A 51 3.521 8.516 4.448 1.00 0.00 H new ATOM 0 HB THR A 51 5.572 6.421 3.725 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.318 7.189 5.951 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.226 8.204 4.157 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.131 8.633 2.821 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.902 9.362 4.429 1.00 0.00 H new ATOM 760 N CYS A 52 3.831 6.849 1.589 1.00 0.00 N ATOM 761 CA CYS A 52 3.722 7.061 0.148 1.00 0.00 C ATOM 762 C CYS A 52 2.238 7.179 -0.198 1.00 0.00 C ATOM 763 O CYS A 52 1.509 6.214 -0.005 1.00 0.00 O ATOM 764 CB CYS A 52 4.351 5.932 -0.623 1.00 0.00 C ATOM 765 SG CYS A 52 4.167 6.297 -2.399 1.00 0.00 S ATOM 0 H CYS A 52 4.092 5.902 1.864 1.00 0.00 H new ATOM 0 HA CYS A 52 4.254 7.971 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.404 5.831 -0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.869 4.986 -0.376 1.00 0.00 H new ATOM 770 N HIS A 53 1.808 8.364 -0.650 1.00 0.00 N ATOM 771 CA HIS A 53 0.431 8.792 -0.920 1.00 0.00 C ATOM 772 C HIS A 53 0.417 10.311 -0.780 1.00 0.00 C ATOM 773 O HIS A 53 0.079 11.029 -1.724 1.00 0.00 O ATOM 774 CB HIS A 53 -0.620 8.173 0.031 1.00 0.00 C ATOM 775 CG HIS A 53 -1.267 6.882 -0.429 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.318 6.225 0.175 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.878 6.116 -1.492 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.550 5.097 -0.521 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.686 4.979 -1.540 1.00 0.00 N ATOM 0 H HIS A 53 2.472 9.111 -0.853 1.00 0.00 H new ATOM 0 HA HIS A 53 0.151 8.452 -1.917 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.144 7.992 0.995 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.406 8.909 0.197 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.828 6.538 1.001 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -0.079 6.351 -2.180 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.327 4.383 -0.290 1.00 0.00 H new ATOM 787 N LYS A 54 0.849 10.804 0.388 1.00 0.00 N ATOM 788 CA LYS A 54 1.096 12.228 0.590 1.00 0.00 C ATOM 789 C LYS A 54 2.368 12.609 -0.178 1.00 0.00 C ATOM 790 O LYS A 54 3.447 12.774 0.389 1.00 0.00 O ATOM 791 CB LYS A 54 1.098 12.608 2.076 1.00 0.00 C ATOM 792 CG LYS A 54 2.023 11.727 2.915 1.00 0.00 C ATOM 793 CD LYS A 54 2.298 12.387 4.275 1.00 0.00 C ATOM 794 CE LYS A 54 3.518 11.778 4.977 1.00 0.00 C ATOM 795 NZ LYS A 54 4.772 12.025 4.231 1.00 0.00 N ATOM 0 H LYS A 54 1.034 10.229 1.210 1.00 0.00 H new ATOM 0 HA LYS A 54 0.278 12.821 0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.404 13.649 2.179 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.083 12.534 2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.568 10.748 3.064 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.962 11.565 2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.458 13.456 4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.421 12.279 4.914 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.605 12.197 5.980 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.371 10.704 5.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.584 11.911 4.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.850 11.345 3.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.764 12.993 3.850 1.00 0.00 H new ATOM 809 N SER A 55 2.242 12.621 -1.503 1.00 0.00 N ATOM 810 CA SER A 55 3.354 12.539 -2.436 1.00 0.00 C ATOM 811 C SER A 55 2.929 13.141 -3.777 1.00 0.00 C ATOM 812 O SER A 55 3.635 13.972 -4.336 1.00 0.00 O ATOM 813 CB SER A 55 3.777 11.067 -2.588 1.00 0.00 C ATOM 814 OG SER A 55 3.764 10.394 -1.337 1.00 0.00 O ATOM 0 H SER A 55 1.336 12.690 -1.966 1.00 0.00 H new ATOM 0 HA SER A 55 4.209 13.103 -2.065 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.104 10.563 -3.281 1.00 0.00 H new ATOM 0 HB3 SER A 55 4.776 11.016 -3.020 1.00 0.00 H new ATOM 0 HG SER A 55 4.538 9.796 -1.279 1.00 0.00 H new ATOM 820 N ASN A 56 1.759 12.723 -4.275 1.00 0.00 N ATOM 821 CA ASN A 56 1.074 13.364 -5.396 1.00 0.00 C ATOM 822 C ASN A 56 -0.388 13.540 -5.002 1.00 0.00 C ATOM 823 O ASN A 56 -0.886 14.659 -4.922 1.00 0.00 O ATOM 824 CB ASN A 56 1.186 12.527 -6.680 1.00 0.00 C ATOM 825 CG ASN A 56 2.501 12.751 -7.420 1.00 0.00 C ATOM 826 OD1 ASN A 56 2.556 13.507 -8.384 1.00 0.00 O ATOM 827 ND2 ASN A 56 3.566 12.068 -7.011 1.00 0.00 N ATOM 0 H ASN A 56 1.257 11.917 -3.902 1.00 0.00 H new ATOM 0 HA ASN A 56 1.538 14.328 -5.607 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.091 11.471 -6.429 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.356 12.773 -7.342 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.455 12.167 -7.502 1.00 0.00 H new ATOM 0 HD22 ASN A 56 3.494 11.445 -6.206 1.00 0.00 H new ATOM 834 N ASN A 57 -1.068 12.424 -4.733 1.00 0.00 N ATOM 835 CA ASN A 57 -2.428 12.392 -4.222 1.00 0.00 C ATOM 836 C ASN A 57 -2.622 11.031 -3.558 1.00 0.00 C ATOM 837 O ASN A 57 -1.911 10.084 -3.894 1.00 0.00 O ATOM 838 CB ASN A 57 -3.432 12.601 -5.366 1.00 0.00 C ATOM 839 CG ASN A 57 -4.877 12.527 -4.877 1.00 0.00 C ATOM 840 OD1 ASN A 57 -5.173 12.869 -3.734 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.788 12.053 -5.720 1.00 0.00 N ATOM 0 H ASN A 57 -0.671 11.494 -4.871 1.00 0.00 H new ATOM 0 HA ASN A 57 -2.597 13.192 -3.501 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.255 13.571 -5.831 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.270 11.845 -6.134 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.760 11.966 -5.424 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.515 11.776 -6.663 1.00 0.00 H new ATOM 848 N GLY A 58 -3.577 10.943 -2.632 1.00 0.00 N ATOM 849 CA GLY A 58 -3.919 9.727 -1.916 1.00 0.00 C ATOM 850 C GLY A 58 -4.550 10.098 -0.570 1.00 0.00 C ATOM 851 O GLY A 58 -3.926 10.836 0.192 1.00 0.00 O ATOM 0 H GLY A 58 -4.147 11.743 -2.356 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -4.613 9.127 -2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -3.027 9.120 -1.759 1.00 0.00 H new ATOM 855 N PRO A 59 -5.762 9.614 -0.240 1.00 0.00 N ATOM 856 CA PRO A 59 -6.449 9.879 1.024 1.00 0.00 C ATOM 857 C PRO A 59 -5.817 9.097 2.168 1.00 0.00 C ATOM 858 O PRO A 59 -6.485 8.383 2.914 1.00 0.00 O ATOM 859 CB PRO A 59 -7.906 9.504 0.763 1.00 0.00 C ATOM 860 CG PRO A 59 -7.793 8.371 -0.255 1.00 0.00 C ATOM 861 CD PRO A 59 -6.596 8.794 -1.104 1.00 0.00 C ATOM 0 HA PRO A 59 -6.372 10.920 1.338 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.408 9.179 1.674 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.475 10.346 0.368 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -7.626 7.409 0.228 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.699 8.274 -0.854 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.047 7.924 -1.465 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.919 9.355 -1.981 1.00 0.00 H new ATOM 869 N THR A 60 -4.533 9.346 2.409 1.00 0.00 N ATOM 870 CA THR A 60 -3.800 8.775 3.524 1.00 0.00 C ATOM 871 C THR A 60 -4.120 9.510 4.832 1.00 0.00 C ATOM 872 O THR A 60 -3.274 9.658 5.714 1.00 0.00 O ATOM 873 CB THR A 60 -2.309 8.686 3.177 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.650 7.871 4.115 1.00 0.00 O ATOM 875 CG2 THR A 60 -1.603 10.042 3.063 1.00 0.00 C ATOM 0 H THR A 60 -3.968 9.961 1.823 1.00 0.00 H new ATOM 0 HA THR A 60 -4.126 7.750 3.703 1.00 0.00 H new ATOM 0 HB THR A 60 -2.256 8.245 2.182 1.00 0.00 H new ATOM 0 HG1 THR A 60 -0.686 7.881 3.937 1.00 0.00 H new ATOM 0 HG21 THR A 60 -0.553 9.886 2.815 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.076 10.634 2.280 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.677 10.572 4.013 1.00 0.00 H new ATOM 883 N LYS A 61 -5.374 9.941 4.990 1.00 0.00 N ATOM 884 CA LYS A 61 -5.858 10.482 6.241 1.00 0.00 C ATOM 885 C LYS A 61 -6.006 9.319 7.218 1.00 0.00 C ATOM 886 O LYS A 61 -5.218 9.196 8.157 1.00 0.00 O ATOM 887 CB LYS A 61 -7.066 11.409 6.034 1.00 0.00 C ATOM 888 CG LYS A 61 -8.304 10.693 5.516 1.00 0.00 C ATOM 889 CD LYS A 61 -9.411 11.627 5.010 1.00 0.00 C ATOM 890 CE LYS A 61 -9.095 12.175 3.608 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.233 12.925 3.038 1.00 0.00 N ATOM 0 H LYS A 61 -6.074 9.920 4.248 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.150 11.169 6.705 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.307 11.894 6.980 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.792 12.197 5.332 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.010 10.025 4.706 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.708 10.069 6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.359 11.089 4.985 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.534 12.457 5.706 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.222 12.826 3.661 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.837 11.349 2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.978 13.277 2.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -11.059 12.298 2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.464 13.729 3.656 1.00 0.00 H new ATOM 905 N CYS A 62 -6.940 8.431 6.881 1.00 0.00 N ATOM 906 CA CYS A 62 -7.466 7.288 7.614 1.00 0.00 C ATOM 907 C CYS A 62 -8.576 6.712 6.734 1.00 0.00 C ATOM 908 O CYS A 62 -8.368 5.715 6.043 1.00 0.00 O ATOM 909 CB CYS A 62 -7.997 7.673 8.977 1.00 0.00 C ATOM 910 SG CYS A 62 -6.806 7.788 10.368 1.00 0.00 S ATOM 0 H CYS A 62 -7.400 8.509 5.974 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.679 6.559 7.809 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -8.492 8.639 8.881 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.763 6.949 9.253 1.00 0.00 H new ATOM 915 N GLY A 63 -9.722 7.398 6.707 1.00 0.00 N ATOM 916 CA GLY A 63 -10.796 7.144 5.763 1.00 0.00 C ATOM 917 C GLY A 63 -10.276 7.374 4.348 1.00 0.00 C ATOM 918 O GLY A 63 -10.056 8.519 3.948 1.00 0.00 O ATOM 0 H GLY A 63 -9.926 8.158 7.356 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.158 6.121 5.870 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.640 7.803 5.966 1.00 0.00 H new ATOM 922 N GLY A 64 -10.037 6.286 3.619 1.00 0.00 N ATOM 923 CA GLY A 64 -9.452 6.311 2.291 1.00 0.00 C ATOM 924 C GLY A 64 -9.168 4.882 1.853 1.00 0.00 C ATOM 925 O GLY A 64 -9.920 4.312 1.070 1.00 0.00 O ATOM 0 H GLY A 64 -10.251 5.344 3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -10.132 6.793 1.588 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.531 6.894 2.295 1.00 0.00 H new ATOM 929 N CYS A 65 -8.110 4.286 2.412 1.00 0.00 N ATOM 930 CA CYS A 65 -7.835 2.864 2.245 1.00 0.00 C ATOM 931 C CYS A 65 -8.983 2.098 2.896 1.00 0.00 C ATOM 932 O CYS A 65 -9.681 1.322 2.249 1.00 0.00 O ATOM 933 CB CYS A 65 -6.517 2.505 2.889 1.00 0.00 C ATOM 934 SG CYS A 65 -5.152 3.398 2.103 1.00 0.00 S ATOM 0 H CYS A 65 -7.426 4.776 2.989 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.761 2.607 1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.550 2.744 3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.349 1.431 2.809 1.00 0.00 H new ATOM 939 N HIS A 66 -9.186 2.359 4.190 1.00 0.00 N ATOM 940 CA HIS A 66 -10.300 1.827 4.948 1.00 0.00 C ATOM 941 C HIS A 66 -11.583 2.513 4.489 1.00 0.00 C ATOM 942 O HIS A 66 -11.797 3.694 4.773 1.00 0.00 O ATOM 943 CB HIS A 66 -10.047 2.015 6.448 1.00 0.00 C ATOM 944 CG HIS A 66 -8.795 1.321 6.919 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.617 -0.037 7.046 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.637 1.928 7.315 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.379 -0.239 7.531 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.742 0.930 7.719 1.00 0.00 N ATOM 0 H HIS A 66 -8.567 2.955 4.740 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.406 0.757 4.772 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.972 3.080 6.669 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.901 1.633 7.007 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.299 -0.759 6.815 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.446 2.991 7.316 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.954 -1.209 7.741 1.00 0.00 H new ATOM 956 N ILE A 67 -12.431 1.773 3.773 1.00 0.00 N ATOM 957 CA ILE A 67 -13.735 2.248 3.337 1.00 0.00 C ATOM 958 C ILE A 67 -14.679 2.240 4.543 1.00 0.00 C ATOM 959 O ILE A 67 -15.476 1.316 4.702 1.00 0.00 O ATOM 960 CB ILE A 67 -14.251 1.371 2.175 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.230 1.233 1.026 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.586 1.902 1.630 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.797 2.565 0.406 1.00 0.00 C ATOM 0 H ILE A 67 -12.225 0.818 3.479 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.674 3.268 2.957 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.404 0.376 2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.347 0.715 1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.661 0.605 0.246 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.925 1.265 0.813 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.331 1.899 2.426 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.451 2.920 1.264 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.079 2.378 -0.393 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.669 3.077 -0.002 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.334 3.189 1.171 1.00 0.00 H new ATOM 975 N LYS A 68 -14.585 3.255 5.407 1.00 0.00 N ATOM 976 CA LYS A 68 -15.472 3.378 6.553 1.00 0.00 C ATOM 977 C LYS A 68 -15.598 4.826 7.007 1.00 0.00 C ATOM 978 O LYS A 68 -16.752 5.288 7.158 1.00 0.00 O ATOM 979 CB LYS A 68 -14.987 2.465 7.688 1.00 0.00 C ATOM 980 CG LYS A 68 -15.745 2.670 9.014 1.00 0.00 C ATOM 981 CD LYS A 68 -14.993 3.590 9.998 1.00 0.00 C ATOM 982 CE LYS A 68 -15.840 4.740 10.570 1.00 0.00 C ATOM 983 NZ LYS A 68 -16.087 5.801 9.570 1.00 0.00 N ATOM 984 OXT LYS A 68 -14.585 5.421 7.441 1.00 0.00 O ATOM 0 H LYS A 68 -13.897 4.004 5.328 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.471 3.056 6.257 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -15.092 1.426 7.377 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.925 2.642 7.856 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -16.726 3.096 8.804 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -15.912 1.701 9.485 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -14.617 2.987 10.824 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -14.126 4.012 9.491 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -16.793 4.346 10.923 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -15.332 5.168 11.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -16.367 6.677 10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -15.219 5.971 9.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -16.849 5.502 8.928 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.216 -6.700 -4.837 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.689 -9.349 -2.645 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.655 -8.837 -7.121 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.445 -4.060 -7.026 1.00 0.00 C HETATM 1003 CHD HEC A 69 2.956 -4.551 -2.379 1.00 0.00 C HETATM 1004 NA HEC A 69 4.604 -8.715 -4.876 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.303 -9.586 -3.872 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.680 -10.898 -4.312 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.294 -10.770 -5.535 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.202 -9.376 -5.914 1.00 0.00 C HETATM 1009 CMA HEC A 69 5.887 -11.914 -6.326 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.176 -12.170 -3.684 1.00 0.00 C HETATM 1011 CBA HEC A 69 2.645 -12.278 -3.813 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.149 -11.848 -5.200 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.580 -10.738 -5.309 1.00 0.00 O HETATM 1014 O2A HEC A 69 2.373 -12.606 -6.163 1.00 0.00 O HETATM 1015 NB HEC A 69 4.925 -6.488 -6.738 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.490 -7.491 -7.475 1.00 0.00 C HETATM 1017 C2B HEC A 69 5.923 -6.914 -8.726 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.528 -5.593 -8.729 1.00 0.00 C HETATM 1019 C4B HEC A 69 4.925 -5.315 -7.442 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.743 -7.610 -9.792 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.664 -4.624 -9.885 1.00 0.00 C HETATM 1022 CBB HEC A 69 4.760 -4.998 -11.068 1.00 0.00 C HETATM 1023 NC HEC A 69 3.823 -4.675 -4.707 1.00 0.00 N HETATM 1024 C1C HEC A 69 3.982 -3.797 -5.738 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.508 -2.513 -5.279 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.269 -2.625 -3.930 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.323 -4.027 -3.611 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.230 -1.290 -6.110 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.187 -1.497 -2.923 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.958 -0.605 -3.061 1.00 0.00 C HETATM 1031 ND HEC A 69 3.463 -6.909 -2.856 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.005 -5.897 -2.081 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.531 -6.458 -0.843 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.752 -7.815 -0.907 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.334 -8.087 -2.198 1.00 0.00 C HETATM 1036 CMD HEC A 69 1.914 -5.681 0.293 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.487 -8.844 0.165 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.133 -9.543 0.037 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.029 -10.719 1.002 1.00 0.00 C HETATM 1040 O1D HEC A 69 2.092 -11.305 1.310 1.00 0.00 O HETATM 1041 O2D HEC A 69 -0.113 -11.016 1.405 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.629 -4.945 0.661 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.017 -5.172 -0.059 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.650 -6.364 1.100 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.143 -0.981 -6.619 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.462 -1.519 -6.849 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 2.883 -0.483 -5.465 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.700 -7.919 -9.371 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.204 -8.487 -10.151 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 6.916 -6.926 -10.623 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.672 -12.393 -5.741 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.108 -12.642 -6.552 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.309 -11.533 -7.256 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.332 -8.831 0.239 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.997 -9.895 -0.986 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.952 -0.145 -4.049 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.057 -1.205 -2.934 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.986 0.173 -2.298 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.025 -5.992 -11.428 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.719 -4.994 -10.746 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 4.894 -4.273 -11.871 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.337 -13.306 -3.622 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.173 -11.657 -3.052 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.276 -9.595 0.136 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.544 -8.360 1.140 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 4.647 -13.028 -4.163 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.459 -12.198 -2.632 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.611 -3.863 -1.607 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.435 -3.247 -7.752 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.163 -9.498 -7.824 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.476 -10.203 -2.002 1.00 0.00 H new HETATM 0 H2D HEC A 69 -0.057 -11.788 2.006 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.591 3.577 -2.897 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.731 5.369 -4.879 1.00 0.00 C HETATM 1076 CHB HEC A 70 -4.260 1.817 -1.515 1.00 0.00 C HETATM 1077 CHC HEC A 70 0.580 1.839 -0.803 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.161 5.224 -4.271 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.639 3.656 -3.081 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.294 4.480 -3.954 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.706 4.181 -3.853 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.848 3.200 -2.893 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.526 2.837 -2.437 1.00 0.00 C HETATM 1084 CMA HEC A 70 -7.144 2.561 -2.449 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.791 4.671 -4.792 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.115 6.174 -4.748 1.00 0.00 C HETATM 1087 CGA HEC A 70 -7.803 6.647 -3.472 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.233 7.821 -3.487 1.00 0.00 O HETATM 1089 O2A HEC A 70 -7.880 5.859 -2.507 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.796 2.079 -1.443 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.973 1.505 -1.060 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.667 0.517 -0.043 1.00 0.00 C HETATM 1093 C3B HEC A 70 -1.295 0.498 0.117 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.769 1.536 -0.736 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.680 -0.276 0.747 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.418 -0.521 0.837 1.00 0.00 C HETATM 1097 CBB HEC A 70 -1.019 -1.895 1.162 1.00 0.00 C HETATM 1098 NC HEC A 70 0.500 3.543 -2.582 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.127 2.767 -1.667 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.539 3.038 -1.724 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.727 3.998 -2.700 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.415 4.301 -3.248 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.553 2.370 -0.821 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.027 4.645 -3.154 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.325 3.835 -3.013 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.332 5.049 -4.310 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.125 5.532 -4.741 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.406 6.473 -5.798 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.769 6.464 -6.009 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.356 5.608 -5.008 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.618 7.262 -6.579 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.497 7.015 -7.215 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.969 5.911 -8.172 1.00 0.00 C HETATM 1114 CGD HEC A 70 -1.827 4.979 -8.557 1.00 0.00 C HETATM 1115 O1D HEC A 70 -0.763 5.521 -8.929 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.037 3.750 -8.462 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.191 7.890 -5.897 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.291 6.576 -7.093 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.112 7.890 -7.312 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.319 2.596 0.219 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.521 1.291 -0.974 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.550 2.741 -1.057 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -4.318 0.406 1.309 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -4.292 -0.866 0.065 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -3.162 -0.941 1.438 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.809 3.327 -2.049 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.620 2.075 -3.300 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.938 1.820 -1.677 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -3.766 5.336 -7.701 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.390 6.362 -9.070 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.485 3.585 -1.964 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.247 2.918 -3.597 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.165 4.427 -3.377 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -1.889 -1.768 1.806 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 -1.321 -2.388 0.238 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 -0.275 -2.506 1.673 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.188 6.734 -4.872 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.752 6.418 -5.598 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.358 7.595 -6.882 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -1.839 7.699 -7.751 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.500 4.415 -5.811 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.705 4.119 -4.573 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.010 5.732 -4.728 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.255 1.310 -0.130 1.00 0.00 H new HETATM 0 HHB HEC A 70 -5.099 1.236 -1.132 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.406 5.910 -5.542 1.00 0.00 H new HETATM 0 H2D HEC A 70 -1.702 3.427 -7.600 1.00 0.00 H new HETATM 0 H2A HEC A 70 -8.759 5.946 -2.083 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.972 1.221 8.517 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.553 -2.130 9.332 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.448 1.877 11.542 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.951 4.560 7.722 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.832 0.540 5.253 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.433 0.073 10.145 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.133 -1.259 10.278 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.554 -1.647 11.607 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.009 -0.517 12.251 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.017 0.562 11.286 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.260 -0.418 13.737 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.520 -3.038 12.198 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.698 -3.909 11.749 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.039 -3.425 12.294 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.951 -3.148 11.486 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.162 -3.332 13.534 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.661 2.911 9.427 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.236 2.947 10.659 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.520 4.332 10.957 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.973 5.094 9.943 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.507 4.171 8.938 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.272 4.820 12.170 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.522 6.543 10.006 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.272 6.672 10.879 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.505 2.347 6.787 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.600 3.687 6.724 1.00 0.00 C HETATM 1175 C2C HEC A 71 -4.326 4.105 5.374 1.00 0.00 C HETATM 1176 C3C HEC A 71 -4.056 2.974 4.643 1.00 0.00 C HETATM 1177 C4C HEC A 71 -4.123 1.858 5.568 1.00 0.00 C HETATM 1178 CMC HEC A 71 -4.455 5.515 4.853 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.744 2.931 3.154 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.572 3.836 2.790 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.271 -0.477 7.492 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.869 -0.493 6.184 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.428 -1.826 5.887 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.648 -2.600 7.001 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.180 -1.732 8.036 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.777 -2.256 4.600 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.351 -4.078 7.080 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.111 -4.937 6.068 1.00 0.00 C HETATM 1189 CGD HEC A 71 -5.508 -5.261 6.561 1.00 0.00 C HETATM 1190 O1D HEC A 71 -5.580 -5.861 7.654 1.00 0.00 O HETATM 1191 O2D HEC A 71 -6.471 -4.905 5.847 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.456 -2.068 3.768 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.857 -1.691 4.451 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.546 -3.320 4.647 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -5.484 5.854 4.971 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.790 6.172 5.413 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -4.184 5.539 3.798 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.275 4.393 12.173 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.744 4.513 13.073 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.341 5.907 12.142 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.013 -1.150 14.028 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.334 -0.616 14.276 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.615 0.584 13.980 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -4.172 -4.412 5.115 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -3.563 -5.862 5.888 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.810 4.865 3.058 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.683 3.516 3.333 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -2.384 3.774 1.718 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.495 6.325 11.888 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.469 6.068 10.457 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -3.960 7.716 10.915 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -6.738 -3.923 10.660 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.529 -4.935 12.075 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.281 -4.228 6.933 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.587 -4.429 8.084 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.587 -3.525 11.914 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.523 -2.965 13.286 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.561 0.301 4.225 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.784 5.624 7.553 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.974 2.075 12.476 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.385 -3.167 9.621 1.00 0.00 H new HETATM 0 H2D HEC A 71 -7.117 -5.639 5.779 1.00 0.00 H new HETATM 0 H2A HEC A 71 -8.775 -4.026 13.855 1.00 0.00 H new