USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=20 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 57 ASN : amide:sc= 1.56 K(o=2.2,f=-3.9!) USER MOD Set 1.2: A 70 HEC O2A : rot 179:sc= 0.619 USER MOD Set 2.1: A 10 LYS NZ :NH3+ 147:sc= 0.757 (180deg=-0.641) USER MOD Set 2.2: A 71 HEC O2A : rot 130:sc= 0.404 USER MOD Single : A 1 ALA N :NH3+ -142:sc= 0.161 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -90:sc= -0.0843 USER MOD Single : A 6 TYR OH : rot -30:sc= -0.433 USER MOD Single : A 8 ASN : amide:sc= -1.24 K(o=-1.2,f=-1.8) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.41 K(o=-1.4,f=-0.12) USER MOD Single : A 14 THR OG1 : rot 54:sc= 0.519 USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= 1.18 (180deg=0.921) USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= 1.1 (180deg=0.842) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0389 USER MOD Single : A 46 LYS NZ :NH3+ -134:sc= 0.416! (180deg=-4.99!) USER MOD Single : A 50 LYS NZ :NH3+ -128:sc= -0.0541 (180deg=-0.558) USER MOD Single : A 51 THR OG1 : rot 6:sc= 0.125 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.0883 K(o=-0.088,f=-3.3!) USER MOD Single : A 60 THR OG1 : rot -85:sc= 1.04 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 167:sc= -0.0474 USER MOD Single : A 69 HEC O2D : rot -6:sc= 0.0474 USER MOD Single : A 70 HEC O2D : rot 180:sc= 0 USER MOD Single : A 71 HEC O2D : rot 170:sc=-6.28e-05 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.162 3.042 -6.714 1.00 0.00 N ATOM 2 CA ALA A 1 11.051 2.812 -8.167 1.00 0.00 C ATOM 3 C ALA A 1 9.569 2.655 -8.490 1.00 0.00 C ATOM 4 O ALA A 1 8.770 3.263 -7.784 1.00 0.00 O ATOM 5 CB ALA A 1 11.918 1.630 -8.621 1.00 0.00 C ATOM 0 H1 ALA A 1 11.913 3.737 -6.529 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.258 3.404 -6.350 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.393 2.147 -6.238 1.00 0.00 H new ATOM 0 HA ALA A 1 11.443 3.659 -8.730 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.810 1.492 -9.697 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.962 1.833 -8.384 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.598 0.725 -8.105 1.00 0.00 H new ATOM 13 N ASP A 2 9.200 1.865 -9.497 1.00 0.00 N ATOM 14 CA ASP A 2 7.830 1.591 -9.913 1.00 0.00 C ATOM 15 C ASP A 2 7.204 0.463 -9.083 1.00 0.00 C ATOM 16 O ASP A 2 5.991 0.272 -9.109 1.00 0.00 O ATOM 17 CB ASP A 2 7.884 1.207 -11.396 1.00 0.00 C ATOM 18 CG ASP A 2 8.634 -0.103 -11.588 1.00 0.00 C ATOM 19 OD1 ASP A 2 9.801 -0.133 -11.134 1.00 0.00 O ATOM 20 OD2 ASP A 2 8.017 -1.037 -12.142 1.00 0.00 O ATOM 0 H ASP A 2 9.885 1.375 -10.072 1.00 0.00 H new ATOM 0 HA ASP A 2 7.205 2.470 -9.758 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.872 1.113 -11.789 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.374 1.998 -11.964 1.00 0.00 H new ATOM 25 N VAL A 3 8.015 -0.255 -8.307 1.00 0.00 N ATOM 26 CA VAL A 3 7.588 -1.218 -7.307 1.00 0.00 C ATOM 27 C VAL A 3 8.634 -1.164 -6.195 1.00 0.00 C ATOM 28 O VAL A 3 9.800 -0.879 -6.482 1.00 0.00 O ATOM 29 CB VAL A 3 7.436 -2.611 -7.954 1.00 0.00 C ATOM 30 CG1 VAL A 3 8.658 -3.021 -8.789 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.151 -3.708 -6.919 1.00 0.00 C ATOM 0 H VAL A 3 9.030 -0.174 -8.365 1.00 0.00 H new ATOM 0 HA VAL A 3 6.609 -0.991 -6.885 1.00 0.00 H new ATOM 0 HB VAL A 3 6.578 -2.515 -8.620 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.491 -4.009 -9.218 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.810 -2.298 -9.591 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.542 -3.047 -8.152 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.053 -4.669 -7.425 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.973 -3.757 -6.205 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.225 -3.479 -6.392 1.00 0.00 H new ATOM 41 N VAL A 4 8.232 -1.382 -4.939 1.00 0.00 N ATOM 42 CA VAL A 4 9.145 -1.476 -3.809 1.00 0.00 C ATOM 43 C VAL A 4 8.643 -2.600 -2.909 1.00 0.00 C ATOM 44 O VAL A 4 7.502 -3.053 -3.033 1.00 0.00 O ATOM 45 CB VAL A 4 9.224 -0.118 -3.077 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.855 -0.188 -1.676 1.00 0.00 C ATOM 47 CG2 VAL A 4 10.039 0.874 -3.912 1.00 0.00 C ATOM 0 H VAL A 4 7.252 -1.499 -4.682 1.00 0.00 H new ATOM 0 HA VAL A 4 10.160 -1.708 -4.132 1.00 0.00 H new ATOM 0 HB VAL A 4 8.190 0.203 -2.951 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.871 0.808 -1.234 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.268 -0.855 -1.045 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.874 -0.567 -1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.092 1.830 -3.392 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.046 0.485 -4.059 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.560 1.014 -4.881 1.00 0.00 H new ATOM 57 N THR A 5 9.499 -3.042 -1.985 1.00 0.00 N ATOM 58 CA THR A 5 9.018 -3.730 -0.815 1.00 0.00 C ATOM 59 C THR A 5 9.597 -3.133 0.460 1.00 0.00 C ATOM 60 O THR A 5 10.768 -2.760 0.500 1.00 0.00 O ATOM 61 CB THR A 5 9.266 -5.239 -0.929 1.00 0.00 C ATOM 62 OG1 THR A 5 8.651 -5.851 0.174 1.00 0.00 O ATOM 63 CG2 THR A 5 10.745 -5.631 -0.957 1.00 0.00 C ATOM 0 H THR A 5 10.512 -2.932 -2.034 1.00 0.00 H new ATOM 0 HA THR A 5 7.939 -3.589 -0.754 1.00 0.00 H new ATOM 0 HB THR A 5 8.851 -5.569 -1.882 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.288 -5.904 0.916 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.833 -6.714 -1.039 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.230 -5.162 -1.813 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.228 -5.296 -0.039 1.00 0.00 H new ATOM 71 N TYR A 6 8.762 -3.076 1.501 1.00 0.00 N ATOM 72 CA TYR A 6 9.243 -3.062 2.868 1.00 0.00 C ATOM 73 C TYR A 6 9.488 -4.522 3.230 1.00 0.00 C ATOM 74 O TYR A 6 8.533 -5.298 3.320 1.00 0.00 O ATOM 75 CB TYR A 6 8.211 -2.431 3.815 1.00 0.00 C ATOM 76 CG TYR A 6 7.666 -1.092 3.363 1.00 0.00 C ATOM 77 CD1 TYR A 6 8.546 -0.050 3.021 1.00 0.00 C ATOM 78 CD2 TYR A 6 6.278 -0.909 3.226 1.00 0.00 C ATOM 79 CE1 TYR A 6 8.038 1.181 2.575 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.772 0.326 2.787 1.00 0.00 C ATOM 81 CZ TYR A 6 6.650 1.395 2.544 1.00 0.00 C ATOM 82 OH TYR A 6 6.160 2.628 2.238 1.00 0.00 O ATOM 0 H TYR A 6 7.746 -3.039 1.413 1.00 0.00 H new ATOM 0 HA TYR A 6 10.149 -2.463 2.964 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.378 -3.124 3.935 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.668 -2.308 4.797 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.613 -0.196 3.101 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.601 -1.718 3.458 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.713 1.962 2.257 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.710 0.453 2.637 1.00 0.00 H new ATOM 0 HH TYR A 6 6.796 3.314 2.530 1.00 0.00 H new ATOM 92 N GLU A 7 10.756 -4.901 3.390 1.00 0.00 N ATOM 93 CA GLU A 7 11.128 -6.164 3.995 1.00 0.00 C ATOM 94 C GLU A 7 10.849 -6.078 5.499 1.00 0.00 C ATOM 95 O GLU A 7 11.158 -5.068 6.128 1.00 0.00 O ATOM 96 CB GLU A 7 12.590 -6.505 3.670 1.00 0.00 C ATOM 97 CG GLU A 7 13.593 -5.380 3.972 1.00 0.00 C ATOM 98 CD GLU A 7 15.019 -5.860 3.744 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.375 -6.021 2.558 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.716 -6.076 4.759 1.00 0.00 O ATOM 0 H GLU A 7 11.552 -4.333 3.100 1.00 0.00 H new ATOM 0 HA GLU A 7 10.534 -6.981 3.587 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.877 -7.391 4.236 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.662 -6.764 2.614 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.386 -4.520 3.335 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.476 -5.048 5.003 1.00 0.00 H new ATOM 107 N ASN A 8 10.215 -7.105 6.076 1.00 0.00 N ATOM 108 CA ASN A 8 9.799 -7.104 7.476 1.00 0.00 C ATOM 109 C ASN A 8 9.980 -8.498 8.051 1.00 0.00 C ATOM 110 O ASN A 8 10.330 -9.443 7.347 1.00 0.00 O ATOM 111 CB ASN A 8 8.330 -6.667 7.664 1.00 0.00 C ATOM 112 CG ASN A 8 7.829 -5.779 6.542 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.894 -4.561 6.603 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.380 -6.405 5.464 1.00 0.00 N ATOM 0 H ASN A 8 9.977 -7.963 5.579 1.00 0.00 H new ATOM 0 HA ASN A 8 10.423 -6.379 7.999 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.698 -7.553 7.729 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.233 -6.136 8.611 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.076 -5.868 4.652 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.339 -7.424 5.446 1.00 0.00 H new ATOM 121 N LYS A 9 9.698 -8.619 9.346 1.00 0.00 N ATOM 122 CA LYS A 9 9.836 -9.860 10.086 1.00 0.00 C ATOM 123 C LYS A 9 8.755 -10.866 9.671 1.00 0.00 C ATOM 124 O LYS A 9 8.986 -12.069 9.686 1.00 0.00 O ATOM 125 CB LYS A 9 9.760 -9.524 11.581 1.00 0.00 C ATOM 126 CG LYS A 9 10.671 -10.404 12.451 1.00 0.00 C ATOM 127 CD LYS A 9 11.478 -9.510 13.400 1.00 0.00 C ATOM 128 CE LYS A 9 12.650 -8.830 12.664 1.00 0.00 C ATOM 129 NZ LYS A 9 13.333 -7.819 13.499 1.00 0.00 N ATOM 0 H LYS A 9 9.362 -7.842 9.915 1.00 0.00 H new ATOM 0 HA LYS A 9 10.794 -10.332 9.867 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.032 -8.478 11.725 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.730 -9.635 11.919 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.073 -11.115 13.022 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.343 -10.987 11.821 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.826 -8.750 13.831 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.862 -10.107 14.227 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.370 -9.588 12.356 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.278 -8.355 11.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.112 -7.392 12.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.655 -7.079 13.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.713 -8.274 14.354 1.00 0.00 H new ATOM 143 N LYS A 10 7.556 -10.362 9.359 1.00 0.00 N ATOM 144 CA LYS A 10 6.444 -11.163 8.843 1.00 0.00 C ATOM 145 C LYS A 10 6.791 -11.789 7.486 1.00 0.00 C ATOM 146 O LYS A 10 7.028 -12.988 7.378 1.00 0.00 O ATOM 147 CB LYS A 10 5.170 -10.305 8.702 1.00 0.00 C ATOM 148 CG LYS A 10 4.704 -9.560 9.952 1.00 0.00 C ATOM 149 CD LYS A 10 3.926 -10.414 10.963 1.00 0.00 C ATOM 150 CE LYS A 10 4.749 -11.402 11.799 1.00 0.00 C ATOM 151 NZ LYS A 10 6.014 -10.829 12.296 1.00 0.00 N ATOM 0 H LYS A 10 7.329 -9.373 9.460 1.00 0.00 H new ATOM 0 HA LYS A 10 6.260 -11.963 9.560 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.338 -9.573 7.912 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.359 -10.952 8.369 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.576 -9.137 10.451 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.075 -8.724 9.645 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.402 -9.744 11.644 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.165 -10.976 10.421 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.151 -11.737 12.647 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.969 -12.283 11.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.241 -11.241 13.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.779 -11.044 11.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.915 -9.798 12.390 1.00 0.00 H new ATOM 165 N GLY A 11 6.766 -10.959 6.445 1.00 0.00 N ATOM 166 CA GLY A 11 7.097 -11.279 5.077 1.00 0.00 C ATOM 167 C GLY A 11 7.592 -9.975 4.467 1.00 0.00 C ATOM 168 O GLY A 11 8.104 -9.115 5.191 1.00 0.00 O ATOM 0 H GLY A 11 6.494 -9.982 6.553 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.864 -12.052 5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.227 -11.659 4.541 1.00 0.00 H new ATOM 172 N ASN A 12 7.458 -9.784 3.158 1.00 0.00 N ATOM 173 CA ASN A 12 7.964 -8.599 2.478 1.00 0.00 C ATOM 174 C ASN A 12 6.796 -7.959 1.739 1.00 0.00 C ATOM 175 O ASN A 12 6.262 -8.532 0.791 1.00 0.00 O ATOM 176 CB ASN A 12 9.128 -8.961 1.553 1.00 0.00 C ATOM 177 CG ASN A 12 10.331 -9.613 2.250 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.190 -10.179 1.584 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.428 -9.565 3.581 1.00 0.00 N ATOM 0 H ASN A 12 6.994 -10.449 2.539 1.00 0.00 H new ATOM 0 HA ASN A 12 8.368 -7.879 3.190 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.762 -9.639 0.782 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.466 -8.056 1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.221 -10.001 4.051 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.709 -9.092 4.128 1.00 0.00 H new ATOM 186 N VAL A 13 6.375 -6.791 2.231 1.00 0.00 N ATOM 187 CA VAL A 13 5.204 -6.072 1.753 1.00 0.00 C ATOM 188 C VAL A 13 5.485 -5.686 0.314 1.00 0.00 C ATOM 189 O VAL A 13 6.176 -4.696 0.090 1.00 0.00 O ATOM 190 CB VAL A 13 4.932 -4.826 2.608 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.859 -3.923 1.977 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.454 -5.232 4.008 1.00 0.00 C ATOM 0 H VAL A 13 6.856 -6.312 2.992 1.00 0.00 H new ATOM 0 HA VAL A 13 4.314 -6.698 1.823 1.00 0.00 H new ATOM 0 HB VAL A 13 5.870 -4.275 2.670 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.696 -3.053 2.613 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.192 -3.596 0.992 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.927 -4.480 1.878 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.266 -4.338 4.602 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.535 -5.812 3.925 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.221 -5.835 4.494 1.00 0.00 H new ATOM 202 N THR A 14 5.007 -6.465 -0.645 1.00 0.00 N ATOM 203 CA THR A 14 5.345 -6.244 -2.039 1.00 0.00 C ATOM 204 C THR A 14 4.338 -5.248 -2.614 1.00 0.00 C ATOM 205 O THR A 14 3.242 -5.655 -2.999 1.00 0.00 O ATOM 206 CB THR A 14 5.369 -7.607 -2.745 1.00 0.00 C ATOM 207 OG1 THR A 14 6.279 -8.458 -2.068 1.00 0.00 O ATOM 208 CG2 THR A 14 5.832 -7.478 -4.200 1.00 0.00 C ATOM 0 H THR A 14 4.384 -7.256 -0.481 1.00 0.00 H new ATOM 0 HA THR A 14 6.333 -5.806 -2.179 1.00 0.00 H new ATOM 0 HB THR A 14 4.357 -8.012 -2.732 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.048 -8.492 -1.116 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.837 -8.462 -4.669 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.151 -6.821 -4.742 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.838 -7.059 -4.226 1.00 0.00 H new ATOM 216 N PHE A 15 4.672 -3.948 -2.629 1.00 0.00 N ATOM 217 CA PHE A 15 3.757 -2.905 -3.084 1.00 0.00 C ATOM 218 C PHE A 15 4.217 -2.335 -4.424 1.00 0.00 C ATOM 219 O PHE A 15 5.322 -1.805 -4.564 1.00 0.00 O ATOM 220 CB PHE A 15 3.535 -1.822 -2.019 1.00 0.00 C ATOM 221 CG PHE A 15 4.718 -0.945 -1.684 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.622 -1.352 -0.688 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.842 0.330 -2.270 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.629 -0.480 -0.259 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.841 1.210 -1.826 1.00 0.00 C ATOM 226 CZ PHE A 15 6.713 0.813 -0.799 1.00 0.00 C ATOM 0 H PHE A 15 5.581 -3.598 -2.326 1.00 0.00 H new ATOM 0 HA PHE A 15 2.779 -3.360 -3.244 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.719 -1.180 -2.352 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.203 -2.310 -1.102 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.540 -2.337 -0.254 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.169 0.630 -3.060 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.341 -0.802 0.487 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.939 2.189 -2.272 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.451 1.506 -0.423 1.00 0.00 H new ATOM 236 N ASP A 16 3.342 -2.451 -5.422 1.00 0.00 N ATOM 237 CA ASP A 16 3.511 -1.784 -6.697 1.00 0.00 C ATOM 238 C ASP A 16 3.278 -0.282 -6.481 1.00 0.00 C ATOM 239 O ASP A 16 2.360 0.098 -5.757 1.00 0.00 O ATOM 240 CB ASP A 16 2.546 -2.413 -7.705 1.00 0.00 C ATOM 241 CG ASP A 16 2.764 -1.850 -9.093 1.00 0.00 C ATOM 242 OD1 ASP A 16 2.729 -0.611 -9.215 1.00 0.00 O ATOM 243 OD2 ASP A 16 2.925 -2.647 -10.042 1.00 0.00 O ATOM 0 H ASP A 16 2.494 -3.015 -5.361 1.00 0.00 H new ATOM 0 HA ASP A 16 4.516 -1.904 -7.102 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.686 -3.494 -7.722 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.518 -2.230 -7.392 1.00 0.00 H new ATOM 248 N HIS A 17 4.132 0.556 -7.069 1.00 0.00 N ATOM 249 CA HIS A 17 4.173 2.000 -6.883 1.00 0.00 C ATOM 250 C HIS A 17 3.825 2.743 -8.188 1.00 0.00 C ATOM 251 O HIS A 17 3.976 3.959 -8.274 1.00 0.00 O ATOM 252 CB HIS A 17 5.581 2.344 -6.376 1.00 0.00 C ATOM 253 CG HIS A 17 5.791 3.790 -6.029 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.684 4.622 -6.659 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.018 4.559 -5.202 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.452 5.867 -6.221 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.450 5.881 -5.333 1.00 0.00 N ATOM 0 H HIS A 17 4.847 0.227 -7.718 1.00 0.00 H new ATOM 0 HA HIS A 17 3.426 2.322 -6.157 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.792 1.739 -5.494 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.306 2.059 -7.139 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.394 4.343 -7.336 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.220 4.208 -4.565 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.999 6.741 -6.541 1.00 0.00 H new ATOM 265 N LYS A 18 3.355 2.029 -9.214 1.00 0.00 N ATOM 266 CA LYS A 18 3.090 2.577 -10.536 1.00 0.00 C ATOM 267 C LYS A 18 1.707 2.137 -11.017 1.00 0.00 C ATOM 268 O LYS A 18 0.908 2.979 -11.403 1.00 0.00 O ATOM 269 CB LYS A 18 4.285 2.341 -11.465 1.00 0.00 C ATOM 270 CG LYS A 18 3.991 1.438 -12.653 1.00 0.00 C ATOM 271 CD LYS A 18 4.178 -0.037 -12.282 1.00 0.00 C ATOM 272 CE LYS A 18 3.246 -0.937 -13.099 1.00 0.00 C ATOM 273 NZ LYS A 18 3.322 -2.329 -12.619 1.00 0.00 N ATOM 0 H LYS A 18 3.145 1.033 -9.142 1.00 0.00 H new ATOM 0 HA LYS A 18 3.013 3.664 -10.519 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.637 3.304 -11.835 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.099 1.905 -10.886 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.970 1.604 -12.996 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.651 1.695 -13.481 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.214 -0.330 -12.455 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.981 -0.175 -11.219 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.221 -0.575 -13.022 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.521 -0.894 -14.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.420 -2.811 -12.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.090 -2.826 -13.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.510 -2.334 -11.596 1.00 0.00 H new ATOM 287 N ALA A 19 1.367 0.855 -10.896 1.00 0.00 N ATOM 288 CA ALA A 19 -0.002 0.368 -11.028 1.00 0.00 C ATOM 289 C ALA A 19 -0.936 1.220 -10.171 1.00 0.00 C ATOM 290 O ALA A 19 -1.941 1.754 -10.638 1.00 0.00 O ATOM 291 CB ALA A 19 -0.092 -1.080 -10.560 1.00 0.00 C ATOM 0 H ALA A 19 2.044 0.117 -10.701 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.295 0.432 -12.076 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.118 -1.433 -10.663 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.568 -1.700 -11.167 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.210 -1.144 -9.515 1.00 0.00 H new ATOM 297 N HIS A 20 -0.559 1.377 -8.901 1.00 0.00 N ATOM 298 CA HIS A 20 -1.294 2.180 -7.940 1.00 0.00 C ATOM 299 C HIS A 20 -1.378 3.649 -8.384 1.00 0.00 C ATOM 300 O HIS A 20 -2.230 4.388 -7.896 1.00 0.00 O ATOM 301 CB HIS A 20 -0.635 2.031 -6.562 1.00 0.00 C ATOM 302 CG HIS A 20 -0.939 0.716 -5.875 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.508 -0.538 -6.241 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.780 0.553 -4.809 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.102 -1.430 -5.420 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.894 -0.816 -4.525 1.00 0.00 N ATOM 0 H HIS A 20 0.277 0.942 -8.512 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.322 1.823 -7.878 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.445 2.130 -6.674 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.965 2.849 -5.922 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.143 -0.755 -6.996 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.276 1.349 -4.273 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.959 -2.499 -5.475 1.00 0.00 H new ATOM 314 N ALA A 21 -0.509 4.082 -9.301 1.00 0.00 N ATOM 315 CA ALA A 21 -0.488 5.441 -9.827 1.00 0.00 C ATOM 316 C ALA A 21 -1.336 5.555 -11.096 1.00 0.00 C ATOM 317 O ALA A 21 -2.150 6.449 -11.211 1.00 0.00 O ATOM 318 CB ALA A 21 0.954 5.880 -10.086 1.00 0.00 C ATOM 0 H ALA A 21 0.212 3.483 -9.704 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.925 6.107 -9.083 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.960 6.897 -10.479 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.517 5.848 -9.153 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.414 5.208 -10.811 1.00 0.00 H new ATOM 324 N GLU A 22 -1.169 4.662 -12.059 1.00 0.00 N ATOM 325 CA GLU A 22 -1.817 4.716 -13.363 1.00 0.00 C ATOM 326 C GLU A 22 -3.317 4.459 -13.213 1.00 0.00 C ATOM 327 O GLU A 22 -4.131 5.134 -13.838 1.00 0.00 O ATOM 328 CB GLU A 22 -1.122 3.754 -14.348 1.00 0.00 C ATOM 329 CG GLU A 22 -1.302 2.278 -13.981 1.00 0.00 C ATOM 330 CD GLU A 22 -0.351 1.354 -14.736 1.00 0.00 C ATOM 331 OE1 GLU A 22 0.825 1.274 -14.319 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.830 0.717 -15.697 1.00 0.00 O ATOM 0 H GLU A 22 -0.558 3.852 -11.952 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.714 5.714 -13.790 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.517 3.923 -15.350 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.057 3.986 -14.382 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.145 2.154 -12.909 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.330 1.981 -14.189 1.00 0.00 H new ATOM 339 N LYS A 23 -3.682 3.492 -12.364 1.00 0.00 N ATOM 340 CA LYS A 23 -5.064 3.174 -12.052 1.00 0.00 C ATOM 341 C LYS A 23 -5.796 4.403 -11.503 1.00 0.00 C ATOM 342 O LYS A 23 -6.891 4.723 -11.955 1.00 0.00 O ATOM 343 CB LYS A 23 -5.078 2.023 -11.037 1.00 0.00 C ATOM 344 CG LYS A 23 -4.474 0.739 -11.624 1.00 0.00 C ATOM 345 CD LYS A 23 -5.485 -0.032 -12.476 1.00 0.00 C ATOM 346 CE LYS A 23 -5.867 -1.321 -11.734 1.00 0.00 C ATOM 347 NZ LYS A 23 -6.952 -2.081 -12.381 1.00 0.00 N ATOM 0 H LYS A 23 -3.009 2.904 -11.871 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.587 2.869 -12.958 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.518 2.315 -10.148 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.103 1.831 -10.719 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.605 0.992 -12.232 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.121 0.101 -10.814 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.371 0.577 -12.657 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.057 -0.269 -13.450 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.986 -1.958 -11.655 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.169 -1.068 -10.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.363 -2.749 -11.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.689 -1.424 -12.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.571 -2.607 -13.194 1.00 0.00 H new ATOM 361 N LEU A 24 -5.210 5.057 -10.494 1.00 0.00 N ATOM 362 CA LEU A 24 -5.836 6.166 -9.796 1.00 0.00 C ATOM 363 C LEU A 24 -5.541 7.494 -10.490 1.00 0.00 C ATOM 364 O LEU A 24 -6.453 8.213 -10.891 1.00 0.00 O ATOM 365 CB LEU A 24 -5.287 6.231 -8.369 1.00 0.00 C ATOM 366 CG LEU A 24 -5.767 5.153 -7.388 1.00 0.00 C ATOM 367 CD1 LEU A 24 -7.233 5.357 -6.988 1.00 0.00 C ATOM 368 CD2 LEU A 24 -5.540 3.709 -7.839 1.00 0.00 C ATOM 0 H LEU A 24 -4.281 4.824 -10.143 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.914 6.003 -9.793 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.199 6.181 -8.422 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.541 7.206 -7.952 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.127 5.293 -6.517 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.533 4.573 -6.293 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.348 6.330 -6.509 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.862 5.314 -7.877 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.914 3.026 -7.076 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.070 3.533 -8.775 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.474 3.538 -7.988 1.00 0.00 H new ATOM 380 N GLY A 25 -4.255 7.839 -10.562 1.00 0.00 N ATOM 381 CA GLY A 25 -3.757 9.141 -10.955 1.00 0.00 C ATOM 382 C GLY A 25 -2.398 9.356 -10.296 1.00 0.00 C ATOM 383 O GLY A 25 -1.366 9.132 -10.927 1.00 0.00 O ATOM 0 H GLY A 25 -3.506 7.184 -10.337 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.666 9.201 -12.040 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.454 9.922 -10.650 1.00 0.00 H new ATOM 387 N CYS A 26 -2.407 9.779 -9.028 1.00 0.00 N ATOM 388 CA CYS A 26 -1.220 10.095 -8.216 1.00 0.00 C ATOM 389 C CYS A 26 -1.682 10.681 -6.879 1.00 0.00 C ATOM 390 O CYS A 26 -1.302 10.220 -5.796 1.00 0.00 O ATOM 391 CB CYS A 26 -0.306 11.094 -8.916 1.00 0.00 C ATOM 392 SG CYS A 26 1.372 11.052 -8.235 1.00 0.00 S ATOM 0 H CYS A 26 -3.277 9.918 -8.514 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.653 9.177 -8.063 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.272 10.872 -9.983 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.716 12.098 -8.812 1.00 0.00 H new ATOM 397 N ASP A 27 -2.579 11.659 -7.030 1.00 0.00 N ATOM 398 CA ASP A 27 -3.463 12.301 -6.076 1.00 0.00 C ATOM 399 C ASP A 27 -3.810 11.371 -4.926 1.00 0.00 C ATOM 400 O ASP A 27 -3.723 11.742 -3.758 1.00 0.00 O ATOM 401 CB ASP A 27 -4.738 12.712 -6.843 1.00 0.00 C ATOM 402 CG ASP A 27 -5.465 11.559 -7.549 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.777 10.576 -7.929 1.00 0.00 O ATOM 404 OD2 ASP A 27 -6.698 11.676 -7.690 1.00 0.00 O ATOM 0 H ASP A 27 -2.713 12.068 -7.955 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.973 13.170 -5.638 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.429 13.185 -6.145 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.472 13.464 -7.586 1.00 0.00 H new ATOM 409 N ALA A 28 -4.193 10.150 -5.295 1.00 0.00 N ATOM 410 CA ALA A 28 -4.520 9.055 -4.411 1.00 0.00 C ATOM 411 C ALA A 28 -3.611 8.973 -3.182 1.00 0.00 C ATOM 412 O ALA A 28 -4.104 8.745 -2.079 1.00 0.00 O ATOM 413 CB ALA A 28 -4.443 7.769 -5.223 1.00 0.00 C ATOM 0 H ALA A 28 -4.286 9.893 -6.278 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.523 9.216 -4.017 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.685 6.920 -4.584 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.154 7.816 -6.048 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.435 7.649 -5.619 1.00 0.00 H new ATOM 419 N CYS A 29 -2.298 9.124 -3.381 1.00 0.00 N ATOM 420 CA CYS A 29 -1.310 9.023 -2.312 1.00 0.00 C ATOM 421 C CYS A 29 -0.466 10.294 -2.186 1.00 0.00 C ATOM 422 O CYS A 29 -0.039 10.617 -1.079 1.00 0.00 O ATOM 423 CB CYS A 29 -0.430 7.824 -2.533 1.00 0.00 C ATOM 424 SG CYS A 29 -1.394 6.277 -2.682 1.00 0.00 S ATOM 0 H CYS A 29 -1.892 9.321 -4.296 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.851 8.903 -1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.160 7.971 -3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.273 7.734 -1.705 1.00 0.00 H new ATOM 429 N HIS A 30 -0.192 11.010 -3.286 1.00 0.00 N ATOM 430 CA HIS A 30 0.615 12.223 -3.255 1.00 0.00 C ATOM 431 C HIS A 30 -0.046 13.303 -4.101 1.00 0.00 C ATOM 432 O HIS A 30 -0.462 13.036 -5.223 1.00 0.00 O ATOM 433 CB HIS A 30 2.012 11.979 -3.832 1.00 0.00 C ATOM 434 CG HIS A 30 2.757 10.793 -3.289 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.822 10.837 -2.416 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.851 9.619 -3.969 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.543 9.709 -2.596 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.993 8.955 -3.552 1.00 0.00 N ATOM 0 H HIS A 30 -0.526 10.759 -4.217 1.00 0.00 H new ATOM 0 HA HIS A 30 0.697 12.532 -2.213 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.921 11.861 -4.912 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.615 12.871 -3.659 1.00 0.00 H new ATOM 0 HD1 HIS A 30 4.028 11.585 -1.754 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.151 9.263 -4.711 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.436 9.453 -2.046 1.00 0.00 H new ATOM 446 N GLU A 31 -0.054 14.533 -3.590 1.00 0.00 N ATOM 447 CA GLU A 31 -0.544 15.714 -4.280 1.00 0.00 C ATOM 448 C GLU A 31 0.500 16.825 -4.165 1.00 0.00 C ATOM 449 O GLU A 31 1.330 16.965 -5.059 1.00 0.00 O ATOM 450 CB GLU A 31 -1.939 16.109 -3.793 1.00 0.00 C ATOM 451 CG GLU A 31 -2.198 15.826 -2.309 1.00 0.00 C ATOM 452 CD GLU A 31 -2.591 17.087 -1.565 1.00 0.00 C ATOM 453 OE1 GLU A 31 -1.678 17.932 -1.447 1.00 0.00 O ATOM 454 OE2 GLU A 31 -3.765 17.186 -1.153 1.00 0.00 O ATOM 0 H GLU A 31 0.293 14.736 -2.653 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.676 15.504 -5.341 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.087 17.173 -3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.682 15.576 -4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.989 15.083 -2.212 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.303 15.399 -1.857 1.00 0.00 H new ATOM 461 N GLY A 32 0.481 17.578 -3.057 1.00 0.00 N ATOM 462 CA GLY A 32 1.377 18.690 -2.764 1.00 0.00 C ATOM 463 C GLY A 32 2.801 18.489 -3.282 1.00 0.00 C ATOM 464 O GLY A 32 3.271 19.269 -4.108 1.00 0.00 O ATOM 0 H GLY A 32 -0.194 17.416 -2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.966 19.600 -3.202 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.411 18.842 -1.685 1.00 0.00 H new ATOM 468 N THR A 33 3.493 17.456 -2.792 1.00 0.00 N ATOM 469 CA THR A 33 4.805 17.059 -3.292 1.00 0.00 C ATOM 470 C THR A 33 5.166 15.673 -2.732 1.00 0.00 C ATOM 471 O THR A 33 4.908 15.420 -1.554 1.00 0.00 O ATOM 472 CB THR A 33 5.872 18.119 -2.951 1.00 0.00 C ATOM 473 OG1 THR A 33 7.126 17.703 -3.450 1.00 0.00 O ATOM 474 CG2 THR A 33 5.997 18.400 -1.449 1.00 0.00 C ATOM 0 H THR A 33 3.152 16.869 -2.031 1.00 0.00 H new ATOM 0 HA THR A 33 4.773 16.991 -4.379 1.00 0.00 H new ATOM 0 HB THR A 33 5.549 19.047 -3.422 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.804 18.377 -3.235 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.766 19.155 -1.283 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.043 18.763 -1.066 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.271 17.482 -0.929 1.00 0.00 H new ATOM 482 N PRO A 34 5.719 14.753 -3.542 1.00 0.00 N ATOM 483 CA PRO A 34 6.208 13.466 -3.078 1.00 0.00 C ATOM 484 C PRO A 34 7.671 13.573 -2.620 1.00 0.00 C ATOM 485 O PRO A 34 8.505 14.116 -3.339 1.00 0.00 O ATOM 486 CB PRO A 34 6.087 12.552 -4.294 1.00 0.00 C ATOM 487 CG PRO A 34 6.349 13.491 -5.469 1.00 0.00 C ATOM 488 CD PRO A 34 5.799 14.837 -4.993 1.00 0.00 C ATOM 0 HA PRO A 34 5.647 13.093 -2.221 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.812 11.739 -4.260 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.099 12.095 -4.357 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.412 13.553 -5.701 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.844 13.150 -6.373 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.451 15.655 -5.300 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.818 15.032 -5.426 1.00 0.00 H new ATOM 496 N ALA A 35 8.001 13.020 -1.446 1.00 0.00 N ATOM 497 CA ALA A 35 9.371 12.956 -0.942 1.00 0.00 C ATOM 498 C ALA A 35 9.475 11.765 0.011 1.00 0.00 C ATOM 499 O ALA A 35 9.725 11.928 1.203 1.00 0.00 O ATOM 500 CB ALA A 35 9.740 14.281 -0.265 1.00 0.00 C ATOM 0 H ALA A 35 7.316 12.602 -0.817 1.00 0.00 H new ATOM 0 HA ALA A 35 10.082 12.810 -1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.763 14.226 0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.660 15.093 -0.987 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.060 14.467 0.566 1.00 0.00 H new ATOM 506 N LYS A 36 9.212 10.573 -0.533 1.00 0.00 N ATOM 507 CA LYS A 36 8.802 9.389 0.214 1.00 0.00 C ATOM 508 C LYS A 36 7.508 9.631 0.991 1.00 0.00 C ATOM 509 O LYS A 36 6.974 10.739 1.034 1.00 0.00 O ATOM 510 CB LYS A 36 9.921 8.795 1.102 1.00 0.00 C ATOM 511 CG LYS A 36 10.901 7.897 0.332 1.00 0.00 C ATOM 512 CD LYS A 36 11.295 6.633 1.103 1.00 0.00 C ATOM 513 CE LYS A 36 11.971 6.943 2.441 1.00 0.00 C ATOM 514 NZ LYS A 36 12.511 5.715 3.059 1.00 0.00 N ATOM 0 H LYS A 36 9.282 10.404 -1.537 1.00 0.00 H new ATOM 0 HA LYS A 36 8.595 8.622 -0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.476 9.610 1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.467 8.217 1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.451 7.610 -0.618 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.800 8.468 0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.405 6.029 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.969 6.034 0.490 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.776 7.661 2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.253 7.408 3.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.964 5.952 3.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.737 5.041 3.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 13.213 5.286 2.423 1.00 0.00 H new ATOM 528 N ILE A 37 7.001 8.542 1.569 1.00 0.00 N ATOM 529 CA ILE A 37 6.080 8.570 2.689 1.00 0.00 C ATOM 530 C ILE A 37 6.864 7.882 3.811 1.00 0.00 C ATOM 531 O ILE A 37 7.952 8.332 4.158 1.00 0.00 O ATOM 532 CB ILE A 37 4.741 7.884 2.322 1.00 0.00 C ATOM 533 CG1 ILE A 37 4.153 8.356 0.996 1.00 0.00 C ATOM 534 CG2 ILE A 37 3.675 8.043 3.425 1.00 0.00 C ATOM 535 CD1 ILE A 37 3.609 9.786 0.994 1.00 0.00 C ATOM 0 H ILE A 37 7.229 7.597 1.259 1.00 0.00 H new ATOM 0 HA ILE A 37 5.770 9.570 2.993 1.00 0.00 H new ATOM 0 HB ILE A 37 5.002 6.831 2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.922 8.276 0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.348 7.678 0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.756 7.544 3.117 1.00 0.00 H new ATOM 0 HG22 ILE A 37 4.039 7.595 4.350 1.00 0.00 H new ATOM 0 HG23 ILE A 37 3.476 9.102 3.588 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.214 10.024 0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.813 9.874 1.734 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.412 10.481 1.241 1.00 0.00 H new ATOM 547 N ALA A 38 6.348 6.756 4.304 1.00 0.00 N ATOM 548 CA ALA A 38 6.813 5.972 5.439 1.00 0.00 C ATOM 549 C ALA A 38 5.627 5.120 5.892 1.00 0.00 C ATOM 550 O ALA A 38 5.132 5.289 7.004 1.00 0.00 O ATOM 551 CB ALA A 38 7.270 6.881 6.585 1.00 0.00 C ATOM 0 H ALA A 38 5.521 6.336 3.879 1.00 0.00 H new ATOM 0 HA ALA A 38 7.667 5.356 5.156 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.612 6.270 7.420 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.086 7.517 6.242 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.437 7.504 6.909 1.00 0.00 H new ATOM 557 N ILE A 39 5.119 4.248 5.017 1.00 0.00 N ATOM 558 CA ILE A 39 4.014 3.392 5.412 1.00 0.00 C ATOM 559 C ILE A 39 4.558 2.318 6.349 1.00 0.00 C ATOM 560 O ILE A 39 5.309 1.440 5.938 1.00 0.00 O ATOM 561 CB ILE A 39 3.259 2.846 4.197 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.599 3.985 3.400 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.235 1.791 4.635 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.565 4.813 4.172 1.00 0.00 C ATOM 0 H ILE A 39 5.448 4.122 4.060 1.00 0.00 H new ATOM 0 HA ILE A 39 3.260 3.961 5.957 1.00 0.00 H new ATOM 0 HB ILE A 39 3.974 2.361 3.532 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.380 4.654 3.040 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.115 3.558 2.521 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.706 1.412 3.760 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.750 0.969 5.132 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.521 2.241 5.324 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.160 5.588 3.521 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.757 4.164 4.509 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.042 5.277 5.036 1.00 0.00 H new ATOM 576 N ASP A 40 4.169 2.451 7.615 1.00 0.00 N ATOM 577 CA ASP A 40 4.526 1.615 8.745 1.00 0.00 C ATOM 578 C ASP A 40 3.312 0.746 9.052 1.00 0.00 C ATOM 579 O ASP A 40 2.225 0.982 8.517 1.00 0.00 O ATOM 580 CB ASP A 40 4.868 2.532 9.934 1.00 0.00 C ATOM 581 CG ASP A 40 4.736 1.847 11.285 1.00 0.00 C ATOM 582 OD1 ASP A 40 5.462 0.857 11.501 1.00 0.00 O ATOM 583 OD2 ASP A 40 3.778 2.198 12.005 1.00 0.00 O ATOM 0 H ASP A 40 3.546 3.209 7.893 1.00 0.00 H new ATOM 0 HA ASP A 40 5.389 0.982 8.541 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.888 2.898 9.819 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.213 3.403 9.911 1.00 0.00 H new ATOM 588 N LYS A 41 3.499 -0.222 9.948 1.00 0.00 N ATOM 589 CA LYS A 41 2.456 -1.063 10.499 1.00 0.00 C ATOM 590 C LYS A 41 1.232 -0.219 10.837 1.00 0.00 C ATOM 591 O LYS A 41 0.124 -0.595 10.460 1.00 0.00 O ATOM 592 CB LYS A 41 2.995 -1.789 11.737 1.00 0.00 C ATOM 593 CG LYS A 41 1.951 -2.704 12.398 1.00 0.00 C ATOM 594 CD LYS A 41 1.891 -2.435 13.905 1.00 0.00 C ATOM 595 CE LYS A 41 0.856 -3.354 14.566 1.00 0.00 C ATOM 596 NZ LYS A 41 0.810 -3.169 16.030 1.00 0.00 N ATOM 0 H LYS A 41 4.422 -0.445 10.320 1.00 0.00 H new ATOM 0 HA LYS A 41 2.152 -1.810 9.765 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.864 -2.383 11.454 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.336 -1.052 12.464 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.972 -2.533 11.951 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.206 -3.748 12.217 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.872 -2.600 14.351 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.630 -1.392 14.086 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.129 -3.154 14.144 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.095 -4.393 14.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.098 -3.808 16.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.743 -3.384 16.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.556 -2.184 16.248 1.00 0.00 H new ATOM 610 N LYS A 42 1.415 0.899 11.548 1.00 0.00 N ATOM 611 CA LYS A 42 0.295 1.738 11.931 1.00 0.00 C ATOM 612 C LYS A 42 -0.486 2.182 10.695 1.00 0.00 C ATOM 613 O LYS A 42 -1.601 1.713 10.502 1.00 0.00 O ATOM 614 CB LYS A 42 0.741 2.912 12.811 1.00 0.00 C ATOM 615 CG LYS A 42 1.363 2.394 14.117 1.00 0.00 C ATOM 616 CD LYS A 42 1.483 3.480 15.192 1.00 0.00 C ATOM 617 CE LYS A 42 0.114 3.809 15.810 1.00 0.00 C ATOM 618 NZ LYS A 42 0.238 4.641 17.025 1.00 0.00 N ATOM 0 H LYS A 42 2.325 1.235 11.864 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.385 1.149 12.546 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.465 3.524 12.273 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.112 3.552 13.036 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.757 1.574 14.502 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.352 1.987 13.906 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.166 3.147 15.973 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.913 4.381 14.755 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.499 4.331 15.075 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.404 2.882 16.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.708 4.839 17.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.801 4.134 17.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.709 5.537 16.786 1.00 0.00 H new ATOM 632 N SER A 43 0.070 3.060 9.856 1.00 0.00 N ATOM 633 CA SER A 43 -0.621 3.566 8.676 1.00 0.00 C ATOM 634 C SER A 43 -1.218 2.423 7.851 1.00 0.00 C ATOM 635 O SER A 43 -2.415 2.409 7.565 1.00 0.00 O ATOM 636 CB SER A 43 0.360 4.393 7.843 1.00 0.00 C ATOM 637 OG SER A 43 1.065 5.274 8.697 1.00 0.00 O ATOM 0 H SER A 43 1.010 3.437 9.979 1.00 0.00 H new ATOM 0 HA SER A 43 -1.451 4.199 8.990 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.057 3.737 7.322 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.177 4.958 7.081 1.00 0.00 H new ATOM 0 HG SER A 43 1.697 5.806 8.169 1.00 0.00 H new ATOM 643 N ALA A 44 -0.375 1.452 7.502 1.00 0.00 N ATOM 644 CA ALA A 44 -0.737 0.257 6.762 1.00 0.00 C ATOM 645 C ALA A 44 -2.020 -0.378 7.281 1.00 0.00 C ATOM 646 O ALA A 44 -2.966 -0.578 6.515 1.00 0.00 O ATOM 647 CB ALA A 44 0.404 -0.741 6.884 1.00 0.00 C ATOM 0 H ALA A 44 0.617 1.483 7.739 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.912 0.536 5.723 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.154 -1.649 6.335 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.314 -0.306 6.471 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.563 -0.985 7.934 1.00 0.00 H new ATOM 653 N HIS A 45 -2.037 -0.690 8.580 1.00 0.00 N ATOM 654 CA HIS A 45 -3.157 -1.314 9.258 1.00 0.00 C ATOM 655 C HIS A 45 -4.071 -0.257 9.904 1.00 0.00 C ATOM 656 O HIS A 45 -4.688 -0.534 10.932 1.00 0.00 O ATOM 657 CB HIS A 45 -2.619 -2.356 10.258 1.00 0.00 C ATOM 658 CG HIS A 45 -2.139 -3.647 9.628 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.915 -4.775 9.541 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.888 -3.972 9.143 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.161 -5.745 9.009 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.914 -5.322 8.745 1.00 0.00 N ATOM 0 H HIS A 45 -1.247 -0.507 9.198 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.787 -1.840 8.541 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.795 -1.912 10.817 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.404 -2.588 10.978 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -3.890 -4.859 9.829 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.039 -3.308 9.080 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.513 -6.747 8.815 1.00 0.00 H new ATOM 670 N LYS A 46 -4.199 0.935 9.302 1.00 0.00 N ATOM 671 CA LYS A 46 -5.078 1.993 9.803 1.00 0.00 C ATOM 672 C LYS A 46 -5.727 2.746 8.642 1.00 0.00 C ATOM 673 O LYS A 46 -6.941 2.682 8.470 1.00 0.00 O ATOM 674 CB LYS A 46 -4.274 2.920 10.736 1.00 0.00 C ATOM 675 CG LYS A 46 -5.068 3.834 11.674 1.00 0.00 C ATOM 676 CD LYS A 46 -5.914 4.949 11.036 1.00 0.00 C ATOM 677 CE LYS A 46 -5.551 6.345 11.573 1.00 0.00 C ATOM 678 NZ LYS A 46 -4.305 6.869 10.972 1.00 0.00 N ATOM 0 H LYS A 46 -3.694 1.189 8.453 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.893 1.559 10.383 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.619 2.298 11.346 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.633 3.547 10.117 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.732 3.208 12.270 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.364 4.300 12.364 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.776 4.932 9.955 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.969 4.753 11.226 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.369 7.035 11.368 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.438 6.298 12.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.699 7.264 11.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.802 6.098 10.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.538 7.614 10.285 1.00 0.00 H new ATOM 692 N ASP A 47 -4.918 3.498 7.896 1.00 0.00 N ATOM 693 CA ASP A 47 -5.318 4.432 6.847 1.00 0.00 C ATOM 694 C ASP A 47 -4.282 4.463 5.729 1.00 0.00 C ATOM 695 O ASP A 47 -3.751 5.513 5.370 1.00 0.00 O ATOM 696 CB ASP A 47 -5.609 5.839 7.388 1.00 0.00 C ATOM 697 CG ASP A 47 -4.482 6.477 8.186 1.00 0.00 C ATOM 698 OD1 ASP A 47 -3.609 5.760 8.730 1.00 0.00 O ATOM 699 OD2 ASP A 47 -4.650 7.666 8.537 1.00 0.00 O ATOM 0 H ASP A 47 -3.906 3.469 8.016 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.257 4.066 6.432 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.850 6.490 6.548 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.496 5.791 8.019 1.00 0.00 H new ATOM 704 N ALA A 48 -4.039 3.297 5.134 1.00 0.00 N ATOM 705 CA ALA A 48 -3.296 3.189 3.892 1.00 0.00 C ATOM 706 C ALA A 48 -3.731 1.921 3.164 1.00 0.00 C ATOM 707 O ALA A 48 -4.711 1.931 2.415 1.00 0.00 O ATOM 708 CB ALA A 48 -1.786 3.254 4.167 1.00 0.00 C ATOM 0 H ALA A 48 -4.355 2.401 5.505 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.515 4.031 3.235 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.241 3.172 3.227 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.544 4.203 4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.500 2.433 4.825 1.00 0.00 H new ATOM 714 N CYS A 49 -3.014 0.820 3.384 1.00 0.00 N ATOM 715 CA CYS A 49 -3.226 -0.395 2.625 1.00 0.00 C ATOM 716 C CYS A 49 -4.544 -1.034 3.081 1.00 0.00 C ATOM 717 O CYS A 49 -5.428 -1.306 2.268 1.00 0.00 O ATOM 718 CB CYS A 49 -2.052 -1.336 2.759 1.00 0.00 C ATOM 719 SG CYS A 49 -0.390 -0.583 2.877 1.00 0.00 S ATOM 0 H CYS A 49 -2.279 0.752 4.088 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.301 -0.161 1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.209 -1.949 3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.058 -2.009 1.902 1.00 0.00 H new ATOM 724 N LYS A 50 -4.739 -1.244 4.388 1.00 0.00 N ATOM 725 CA LYS A 50 -6.006 -1.756 4.906 1.00 0.00 C ATOM 726 C LYS A 50 -7.047 -0.633 4.958 1.00 0.00 C ATOM 727 O LYS A 50 -7.647 -0.382 5.999 1.00 0.00 O ATOM 728 CB LYS A 50 -5.801 -2.412 6.283 1.00 0.00 C ATOM 729 CG LYS A 50 -4.909 -3.662 6.228 1.00 0.00 C ATOM 730 CD LYS A 50 -5.650 -5.011 6.129 1.00 0.00 C ATOM 731 CE LYS A 50 -6.597 -5.198 4.929 1.00 0.00 C ATOM 732 NZ LYS A 50 -7.935 -4.603 5.145 1.00 0.00 N ATOM 0 H LYS A 50 -4.034 -1.066 5.103 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.382 -2.526 4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.356 -1.685 6.963 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.772 -2.684 6.698 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.242 -3.572 5.371 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.282 -3.678 7.120 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.905 -5.806 6.101 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.228 -5.148 7.043 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.145 -4.749 4.044 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.708 -6.263 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -8.667 -5.314 4.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -8.019 -4.286 6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.060 -3.790 4.509 1.00 0.00 H new ATOM 746 N THR A 51 -7.300 0.019 3.825 1.00 0.00 N ATOM 747 CA THR A 51 -8.342 1.019 3.677 1.00 0.00 C ATOM 748 C THR A 51 -8.832 0.988 2.239 1.00 0.00 C ATOM 749 O THR A 51 -9.988 0.652 2.011 1.00 0.00 O ATOM 750 CB THR A 51 -7.827 2.394 4.121 1.00 0.00 C ATOM 751 OG1 THR A 51 -7.615 2.357 5.513 1.00 0.00 O ATOM 752 CG2 THR A 51 -8.813 3.527 3.823 1.00 0.00 C ATOM 0 H THR A 51 -6.771 -0.141 2.968 1.00 0.00 H new ATOM 0 HA THR A 51 -9.193 0.801 4.323 1.00 0.00 H new ATOM 0 HB THR A 51 -6.912 2.596 3.564 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.749 1.443 5.840 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.392 4.474 4.160 1.00 0.00 H new ATOM 0 HG22 THR A 51 -8.999 3.574 2.750 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.751 3.340 4.346 1.00 0.00 H new ATOM 760 N CYS A 52 -7.969 1.297 1.267 1.00 0.00 N ATOM 761 CA CYS A 52 -8.370 1.316 -0.136 1.00 0.00 C ATOM 762 C CYS A 52 -9.019 0.006 -0.577 1.00 0.00 C ATOM 763 O CYS A 52 -10.050 0.026 -1.248 1.00 0.00 O ATOM 764 CB CYS A 52 -7.187 1.571 -1.015 1.00 0.00 C ATOM 765 SG CYS A 52 -7.017 3.322 -1.459 1.00 0.00 S ATOM 0 H CYS A 52 -6.991 1.536 1.429 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.103 2.117 -0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.282 1.239 -0.506 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.279 0.976 -1.924 1.00 0.00 H new ATOM 770 N HIS A 53 -8.414 -1.135 -0.241 1.00 0.00 N ATOM 771 CA HIS A 53 -8.883 -2.428 -0.729 1.00 0.00 C ATOM 772 C HIS A 53 -10.128 -2.876 0.062 1.00 0.00 C ATOM 773 O HIS A 53 -10.127 -3.965 0.632 1.00 0.00 O ATOM 774 CB HIS A 53 -7.753 -3.479 -0.662 1.00 0.00 C ATOM 775 CG HIS A 53 -6.356 -2.995 -0.962 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.455 -2.668 0.013 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.740 -2.792 -2.173 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.333 -2.270 -0.593 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.448 -2.317 -1.923 1.00 0.00 N ATOM 0 H HIS A 53 -7.597 -1.187 0.368 1.00 0.00 H new ATOM 0 HA HIS A 53 -9.171 -2.328 -1.775 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.754 -3.916 0.337 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.992 -4.280 -1.361 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.611 -2.719 1.020 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -6.176 -2.968 -3.145 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.443 -1.950 -0.072 1.00 0.00 H new ATOM 787 N LYS A 54 -11.180 -2.049 0.123 1.00 0.00 N ATOM 788 CA LYS A 54 -12.418 -2.361 0.833 1.00 0.00 C ATOM 789 C LYS A 54 -13.046 -3.631 0.258 1.00 0.00 C ATOM 790 O LYS A 54 -13.291 -4.589 0.987 1.00 0.00 O ATOM 791 CB LYS A 54 -13.428 -1.199 0.744 1.00 0.00 C ATOM 792 CG LYS A 54 -13.081 0.013 1.629 1.00 0.00 C ATOM 793 CD LYS A 54 -12.537 1.216 0.842 1.00 0.00 C ATOM 794 CE LYS A 54 -13.571 1.944 -0.032 1.00 0.00 C ATOM 795 NZ LYS A 54 -14.526 2.738 0.767 1.00 0.00 N ATOM 0 H LYS A 54 -11.191 -1.134 -0.327 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.169 -2.517 1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -13.494 -0.870 -0.293 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -14.414 -1.568 1.025 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -13.973 0.320 2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -12.342 -0.289 2.371 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -12.113 1.930 1.548 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.721 0.875 0.205 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -13.053 2.600 -0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -14.119 1.213 -0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -15.202 3.209 0.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -15.041 2.110 1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -14.009 3.455 1.315 1.00 0.00 H new ATOM 809 N SER A 55 -13.309 -3.612 -1.051 1.00 0.00 N ATOM 810 CA SER A 55 -13.998 -4.679 -1.763 1.00 0.00 C ATOM 811 C SER A 55 -13.169 -5.089 -2.975 1.00 0.00 C ATOM 812 O SER A 55 -13.714 -5.297 -4.057 1.00 0.00 O ATOM 813 CB SER A 55 -15.391 -4.191 -2.181 1.00 0.00 C ATOM 814 OG SER A 55 -16.075 -3.638 -1.070 1.00 0.00 O ATOM 0 H SER A 55 -13.041 -2.835 -1.654 1.00 0.00 H new ATOM 0 HA SER A 55 -14.119 -5.550 -1.119 1.00 0.00 H new ATOM 0 HB2 SER A 55 -15.300 -3.443 -2.969 1.00 0.00 H new ATOM 0 HB3 SER A 55 -15.965 -5.021 -2.593 1.00 0.00 H new ATOM 0 HG SER A 55 -16.961 -3.329 -1.352 1.00 0.00 H new ATOM 820 N ASN A 56 -11.850 -5.182 -2.789 1.00 0.00 N ATOM 821 CA ASN A 56 -10.908 -5.573 -3.827 1.00 0.00 C ATOM 822 C ASN A 56 -10.299 -6.892 -3.369 1.00 0.00 C ATOM 823 O ASN A 56 -9.983 -7.032 -2.189 1.00 0.00 O ATOM 824 CB ASN A 56 -9.787 -4.536 -4.006 1.00 0.00 C ATOM 825 CG ASN A 56 -10.244 -3.130 -4.400 1.00 0.00 C ATOM 826 OD1 ASN A 56 -11.350 -2.701 -4.089 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.372 -2.370 -5.058 1.00 0.00 N ATOM 0 H ASN A 56 -11.404 -4.983 -1.894 1.00 0.00 H new ATOM 0 HA ASN A 56 -11.422 -5.655 -4.785 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.227 -4.469 -3.073 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.097 -4.901 -4.767 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.619 -1.414 -5.312 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.457 -2.744 -5.308 1.00 0.00 H new ATOM 834 N ASN A 57 -10.105 -7.827 -4.301 1.00 0.00 N ATOM 835 CA ASN A 57 -9.515 -9.136 -4.032 1.00 0.00 C ATOM 836 C ASN A 57 -10.455 -10.028 -3.205 1.00 0.00 C ATOM 837 O ASN A 57 -11.552 -9.615 -2.835 1.00 0.00 O ATOM 838 CB ASN A 57 -8.138 -8.967 -3.365 1.00 0.00 C ATOM 839 CG ASN A 57 -7.133 -10.034 -3.785 1.00 0.00 C ATOM 840 OD1 ASN A 57 -7.493 -11.183 -4.029 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.874 -9.630 -3.885 1.00 0.00 N ATOM 0 H ASN A 57 -10.358 -7.692 -5.280 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.369 -9.650 -4.982 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -7.739 -7.983 -3.613 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.260 -8.997 -2.282 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.150 -10.286 -4.177 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.630 -8.663 -3.670 1.00 0.00 H new ATOM 848 N GLY A 58 -10.042 -11.271 -2.945 1.00 0.00 N ATOM 849 CA GLY A 58 -10.830 -12.256 -2.219 1.00 0.00 C ATOM 850 C GLY A 58 -10.543 -12.240 -0.713 1.00 0.00 C ATOM 851 O GLY A 58 -9.657 -11.519 -0.244 1.00 0.00 O ATOM 0 H GLY A 58 -9.132 -11.623 -3.241 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -11.890 -12.064 -2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.620 -13.249 -2.616 1.00 0.00 H new ATOM 855 N PRO A 59 -11.275 -13.059 0.062 1.00 0.00 N ATOM 856 CA PRO A 59 -10.998 -13.255 1.474 1.00 0.00 C ATOM 857 C PRO A 59 -9.585 -13.820 1.626 1.00 0.00 C ATOM 858 O PRO A 59 -9.197 -14.741 0.912 1.00 0.00 O ATOM 859 CB PRO A 59 -12.078 -14.212 1.985 1.00 0.00 C ATOM 860 CG PRO A 59 -12.471 -14.998 0.734 1.00 0.00 C ATOM 861 CD PRO A 59 -12.318 -13.968 -0.386 1.00 0.00 C ATOM 0 HA PRO A 59 -11.028 -12.332 2.053 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.697 -14.867 2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -12.927 -13.673 2.405 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -11.823 -15.860 0.580 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -13.492 -15.374 0.799 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -12.044 -14.448 -1.326 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -13.253 -13.436 -0.561 1.00 0.00 H new ATOM 869 N THR A 60 -8.805 -13.223 2.524 1.00 0.00 N ATOM 870 CA THR A 60 -7.361 -13.336 2.586 1.00 0.00 C ATOM 871 C THR A 60 -7.009 -13.026 4.032 1.00 0.00 C ATOM 872 O THR A 60 -6.510 -13.878 4.764 1.00 0.00 O ATOM 873 CB THR A 60 -6.740 -12.282 1.650 1.00 0.00 C ATOM 874 OG1 THR A 60 -7.551 -11.115 1.647 1.00 0.00 O ATOM 875 CG2 THR A 60 -6.575 -12.791 0.215 1.00 0.00 C ATOM 0 H THR A 60 -9.184 -12.623 3.257 1.00 0.00 H new ATOM 0 HA THR A 60 -6.994 -14.316 2.281 1.00 0.00 H new ATOM 0 HB THR A 60 -5.744 -12.057 2.031 1.00 0.00 H new ATOM 0 HG1 THR A 60 -8.273 -11.220 0.993 1.00 0.00 H new ATOM 0 HG21 THR A 60 -6.133 -12.007 -0.400 1.00 0.00 H new ATOM 0 HG22 THR A 60 -5.924 -13.665 0.212 1.00 0.00 H new ATOM 0 HG23 THR A 60 -7.550 -13.063 -0.189 1.00 0.00 H new ATOM 883 N LYS A 61 -7.341 -11.794 4.439 1.00 0.00 N ATOM 884 CA LYS A 61 -7.126 -11.227 5.764 1.00 0.00 C ATOM 885 C LYS A 61 -5.632 -10.982 5.963 1.00 0.00 C ATOM 886 O LYS A 61 -5.220 -9.826 6.050 1.00 0.00 O ATOM 887 CB LYS A 61 -7.786 -12.065 6.876 1.00 0.00 C ATOM 888 CG LYS A 61 -9.318 -12.014 6.742 1.00 0.00 C ATOM 889 CD LYS A 61 -9.981 -13.317 7.205 1.00 0.00 C ATOM 890 CE LYS A 61 -11.504 -13.216 7.013 1.00 0.00 C ATOM 891 NZ LYS A 61 -12.198 -14.483 7.328 1.00 0.00 N ATOM 0 H LYS A 61 -7.794 -11.132 3.809 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.629 -10.262 5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.443 -13.098 6.815 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.486 -11.686 7.853 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.705 -11.182 7.330 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.584 -11.821 5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.587 -14.159 6.636 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.748 -13.503 8.253 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.896 -12.423 7.650 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.719 -12.934 5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -13.221 -14.364 7.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -11.845 -15.236 6.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -12.016 -14.741 8.319 1.00 0.00 H new ATOM 905 N CYS A 62 -4.832 -12.050 5.950 1.00 0.00 N ATOM 906 CA CYS A 62 -3.385 -11.948 5.808 1.00 0.00 C ATOM 907 C CYS A 62 -2.919 -12.477 4.456 1.00 0.00 C ATOM 908 O CYS A 62 -3.714 -12.647 3.533 1.00 0.00 O ATOM 909 CB CYS A 62 -2.601 -12.528 6.964 1.00 0.00 C ATOM 910 SG CYS A 62 -3.293 -12.297 8.626 1.00 0.00 S ATOM 0 H CYS A 62 -5.172 -13.008 6.038 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.160 -10.882 5.841 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.484 -13.598 6.791 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.602 -12.092 6.949 1.00 0.00 H new ATOM 915 N GLY A 63 -1.604 -12.652 4.313 1.00 0.00 N ATOM 916 CA GLY A 63 -0.979 -13.149 3.101 1.00 0.00 C ATOM 917 C GLY A 63 -0.814 -12.005 2.111 1.00 0.00 C ATOM 918 O GLY A 63 0.312 -11.640 1.788 1.00 0.00 O ATOM 0 H GLY A 63 -0.936 -12.446 5.056 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.008 -13.587 3.333 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -1.588 -13.939 2.662 1.00 0.00 H new ATOM 922 N GLY A 64 -1.945 -11.428 1.696 1.00 0.00 N ATOM 923 CA GLY A 64 -2.119 -10.405 0.667 1.00 0.00 C ATOM 924 C GLY A 64 -0.860 -9.616 0.307 1.00 0.00 C ATOM 925 O GLY A 64 -0.428 -9.611 -0.841 1.00 0.00 O ATOM 0 H GLY A 64 -2.840 -11.690 2.110 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.498 -10.883 -0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.883 -9.704 1.001 1.00 0.00 H new ATOM 929 N CYS A 65 -0.305 -8.908 1.290 1.00 0.00 N ATOM 930 CA CYS A 65 0.771 -7.948 1.087 1.00 0.00 C ATOM 931 C CYS A 65 2.110 -8.548 1.503 1.00 0.00 C ATOM 932 O CYS A 65 3.101 -8.405 0.789 1.00 0.00 O ATOM 933 CB CYS A 65 0.443 -6.708 1.873 1.00 0.00 C ATOM 934 SG CYS A 65 -1.259 -6.222 1.444 1.00 0.00 S ATOM 0 H CYS A 65 -0.597 -8.989 2.264 1.00 0.00 H new ATOM 0 HA CYS A 65 0.860 -7.690 0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.529 -6.898 2.943 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.142 -5.907 1.634 1.00 0.00 H new ATOM 939 N HIS A 66 2.135 -9.199 2.672 1.00 0.00 N ATOM 940 CA HIS A 66 3.355 -9.717 3.280 1.00 0.00 C ATOM 941 C HIS A 66 3.943 -10.867 2.465 1.00 0.00 C ATOM 942 O HIS A 66 5.159 -10.987 2.367 1.00 0.00 O ATOM 943 CB HIS A 66 3.088 -10.162 4.728 1.00 0.00 C ATOM 944 CG HIS A 66 2.853 -9.015 5.673 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.803 -8.102 6.062 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.669 -8.658 6.261 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.191 -7.216 6.865 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.888 -7.502 7.003 1.00 0.00 N ATOM 0 H HIS A 66 1.297 -9.380 3.224 1.00 0.00 H new ATOM 0 HA HIS A 66 4.089 -8.911 3.291 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.219 -10.820 4.744 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.937 -10.747 5.083 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.787 -8.098 5.792 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.730 -9.182 6.165 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.685 -6.380 7.339 1.00 0.00 H new ATOM 956 N ILE A 67 3.073 -11.732 1.944 1.00 0.00 N ATOM 957 CA ILE A 67 3.410 -12.875 1.104 1.00 0.00 C ATOM 958 C ILE A 67 4.411 -13.773 1.838 1.00 0.00 C ATOM 959 O ILE A 67 5.618 -13.740 1.594 1.00 0.00 O ATOM 960 CB ILE A 67 3.873 -12.410 -0.294 1.00 0.00 C ATOM 961 CG1 ILE A 67 2.823 -11.525 -0.998 1.00 0.00 C ATOM 962 CG2 ILE A 67 4.230 -13.599 -1.199 1.00 0.00 C ATOM 963 CD1 ILE A 67 1.561 -12.267 -1.457 1.00 0.00 C ATOM 0 H ILE A 67 2.069 -11.649 2.105 1.00 0.00 H new ATOM 0 HA ILE A 67 2.526 -13.486 0.920 1.00 0.00 H new ATOM 0 HB ILE A 67 4.768 -11.810 -0.126 1.00 0.00 H new ATOM 0 HG12 ILE A 67 2.530 -10.724 -0.320 1.00 0.00 H new ATOM 0 HG13 ILE A 67 3.287 -11.055 -1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.551 -13.231 -2.173 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.037 -14.173 -0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.355 -14.238 -1.323 1.00 0.00 H new ATOM 0 HD11 ILE A 67 0.882 -11.565 -1.940 1.00 0.00 H new ATOM 0 HD12 ILE A 67 1.836 -13.050 -2.163 1.00 0.00 H new ATOM 0 HD13 ILE A 67 1.067 -12.714 -0.594 1.00 0.00 H new ATOM 975 N LYS A 68 3.896 -14.587 2.760 1.00 0.00 N ATOM 976 CA LYS A 68 4.665 -15.570 3.486 1.00 0.00 C ATOM 977 C LYS A 68 3.731 -16.741 3.758 1.00 0.00 C ATOM 978 O LYS A 68 4.263 -17.846 3.997 1.00 0.00 O ATOM 979 CB LYS A 68 5.199 -14.956 4.788 1.00 0.00 C ATOM 980 CG LYS A 68 6.366 -15.754 5.385 1.00 0.00 C ATOM 981 CD LYS A 68 7.599 -15.701 4.469 1.00 0.00 C ATOM 982 CE LYS A 68 7.827 -17.038 3.744 1.00 0.00 C ATOM 983 NZ LYS A 68 8.719 -16.877 2.578 1.00 0.00 N ATOM 984 OXT LYS A 68 2.505 -16.487 3.706 1.00 0.00 O ATOM 0 H LYS A 68 2.910 -14.572 3.021 1.00 0.00 H new ATOM 0 HA LYS A 68 5.531 -15.908 2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.524 -13.934 4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.391 -14.902 5.517 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.621 -15.353 6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 68 6.064 -16.791 5.533 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.473 -14.906 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 68 8.481 -15.452 5.060 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.259 -17.760 4.437 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.869 -17.444 3.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 8.851 -17.798 2.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.294 -16.207 1.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 9.641 -16.513 2.894 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.764 7.456 -4.467 1.00 0.00 FE HETATM 1000 CHA HEC A 69 7.566 7.168 -2.513 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.319 9.797 -6.387 1.00 0.00 C HETATM 1002 CHC HEC A 69 2.129 7.347 -6.651 1.00 0.00 C HETATM 1003 CHD HEC A 69 2.973 5.609 -2.209 1.00 0.00 C HETATM 1004 NA HEC A 69 6.589 8.314 -4.455 1.00 0.00 N HETATM 1005 C1A HEC A 69 7.611 8.014 -3.596 1.00 0.00 C HETATM 1006 C2A HEC A 69 8.754 8.822 -3.976 1.00 0.00 C HETATM 1007 C3A HEC A 69 8.371 9.585 -5.048 1.00 0.00 C HETATM 1008 C4A HEC A 69 7.003 9.247 -5.342 1.00 0.00 C HETATM 1009 CMA HEC A 69 9.242 10.551 -5.821 1.00 0.00 C HETATM 1010 CAA HEC A 69 10.100 8.927 -3.301 1.00 0.00 C HETATM 1011 CBA HEC A 69 11.195 8.082 -3.957 1.00 0.00 C HETATM 1012 CGA HEC A 69 12.573 8.440 -3.388 1.00 0.00 C HETATM 1013 O1A HEC A 69 13.379 9.004 -4.159 1.00 0.00 O HETATM 1014 O2A HEC A 69 12.780 8.181 -2.182 1.00 0.00 O HETATM 1015 NB HEC A 69 4.333 8.359 -6.202 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.085 9.332 -6.773 1.00 0.00 C HETATM 1017 C2B HEC A 69 4.386 9.833 -7.931 1.00 0.00 C HETATM 1018 C3B HEC A 69 3.216 9.118 -8.041 1.00 0.00 C HETATM 1019 C4B HEC A 69 3.201 8.168 -6.944 1.00 0.00 C HETATM 1020 CMB HEC A 69 4.844 10.958 -8.837 1.00 0.00 C HETATM 1021 CAB HEC A 69 2.031 9.494 -8.913 1.00 0.00 C HETATM 1022 CBB HEC A 69 2.320 9.578 -10.419 1.00 0.00 C HETATM 1023 NC HEC A 69 2.923 6.611 -4.451 1.00 0.00 N HETATM 1024 C1C HEC A 69 2.026 6.674 -5.461 1.00 0.00 C HETATM 1025 C2C HEC A 69 0.823 5.987 -5.057 1.00 0.00 C HETATM 1026 C3C HEC A 69 1.015 5.563 -3.761 1.00 0.00 C HETATM 1027 C4C HEC A 69 2.375 5.926 -3.408 1.00 0.00 C HETATM 1028 CMC HEC A 69 -0.464 5.957 -5.852 1.00 0.00 C HETATM 1029 CAC HEC A 69 -0.059 5.042 -2.812 1.00 0.00 C HETATM 1030 CBC HEC A 69 -0.625 3.663 -3.174 1.00 0.00 C HETATM 1031 ND HEC A 69 5.178 6.607 -2.702 1.00 0.00 N HETATM 1032 C1D HEC A 69 4.288 5.908 -1.950 1.00 0.00 C HETATM 1033 C2D HEC A 69 4.971 5.442 -0.768 1.00 0.00 C HETATM 1034 C3D HEC A 69 6.278 5.852 -0.867 1.00 0.00 C HETATM 1035 C4D HEC A 69 6.399 6.577 -2.108 1.00 0.00 C HETATM 1036 CMD HEC A 69 4.366 4.595 0.324 1.00 0.00 C HETATM 1037 CAD HEC A 69 7.363 5.636 0.165 1.00 0.00 C HETATM 1038 CBD HEC A 69 8.001 4.256 0.074 1.00 0.00 C HETATM 1039 CGD HEC A 69 8.976 4.166 -1.099 1.00 0.00 C HETATM 1040 O1D HEC A 69 9.921 4.986 -1.089 1.00 0.00 O HETATM 1041 O2D HEC A 69 8.756 3.302 -1.971 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.524 5.124 0.770 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 4.020 3.651 -0.097 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 5.117 4.397 1.089 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 -0.833 6.974 -5.985 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 -0.279 5.508 -6.828 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 -1.209 5.368 -5.317 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 4.948 11.874 -8.255 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 5.805 10.699 -9.281 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 4.109 11.111 -9.627 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 9.611 11.326 -5.149 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 10.086 10.014 -6.253 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 8.657 11.010 -6.618 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 8.527 4.035 1.003 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 7.223 3.501 -0.039 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 -1.076 3.704 -4.166 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 0.179 2.927 -3.171 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 -1.381 3.377 -2.443 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 3.087 10.331 -10.601 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 2.670 8.610 -10.777 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 1.408 9.853 -10.950 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 10.992 7.024 -3.792 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 11.189 8.243 -5.035 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 8.134 6.396 0.039 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 6.942 5.771 1.161 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 10.413 9.971 -3.299 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 9.997 8.624 -2.259 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.385 5.105 -1.442 1.00 0.00 H new HETATM 0 HHC HEC A 69 1.338 7.230 -7.392 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.765 10.630 -6.931 1.00 0.00 H new HETATM 0 HHA HEC A 69 8.484 6.962 -1.962 1.00 0.00 H new HETATM 0 H2D HEC A 69 8.004 2.739 -1.692 1.00 0.00 H new HETATM 0 H2A HEC A 69 13.738 8.262 -1.990 1.00 0.00 H new HETATM 1074 FE HEC A 70 -3.089 -1.670 -3.185 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.833 -4.084 -5.549 1.00 0.00 C HETATM 1076 CHB HEC A 70 -0.791 -3.787 -1.749 1.00 0.00 C HETATM 1077 CHC HEC A 70 -2.279 0.734 -0.877 1.00 0.00 C HETATM 1078 CHD HEC A 70 -5.527 0.330 -4.459 1.00 0.00 C HETATM 1079 NA HEC A 70 -2.450 -3.556 -3.565 1.00 0.00 N HETATM 1080 C1A HEC A 70 -2.898 -4.373 -4.574 1.00 0.00 C HETATM 1081 C2A HEC A 70 -2.182 -5.631 -4.481 1.00 0.00 C HETATM 1082 C3A HEC A 70 -1.338 -5.537 -3.401 1.00 0.00 C HETATM 1083 C4A HEC A 70 -1.513 -4.224 -2.832 1.00 0.00 C HETATM 1084 CMA HEC A 70 -0.358 -6.585 -2.923 1.00 0.00 C HETATM 1085 CAA HEC A 70 -2.308 -6.848 -5.379 1.00 0.00 C HETATM 1086 CBA HEC A 70 -3.012 -8.033 -4.702 1.00 0.00 C HETATM 1087 CGA HEC A 70 -3.072 -9.286 -5.588 1.00 0.00 C HETATM 1088 O1A HEC A 70 -2.544 -9.219 -6.721 1.00 0.00 O HETATM 1089 O2A HEC A 70 -3.661 -10.288 -5.119 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.727 -1.513 -1.692 1.00 0.00 N HETATM 1091 C1B HEC A 70 -0.899 -2.509 -1.276 1.00 0.00 C HETATM 1092 C2B HEC A 70 -0.140 -2.034 -0.144 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.550 -0.746 0.107 1.00 0.00 C HETATM 1094 C4B HEC A 70 -1.557 -0.429 -0.884 1.00 0.00 C HETATM 1095 CMB HEC A 70 0.810 -2.867 0.682 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.088 0.152 1.242 1.00 0.00 C HETATM 1097 CBB HEC A 70 1.376 0.589 1.081 1.00 0.00 C HETATM 1098 NC HEC A 70 -3.776 0.157 -2.743 1.00 0.00 N HETATM 1099 C1C HEC A 70 -3.296 0.968 -1.763 1.00 0.00 C HETATM 1100 C2C HEC A 70 -4.037 2.203 -1.786 1.00 0.00 C HETATM 1101 C3C HEC A 70 -4.986 2.082 -2.775 1.00 0.00 C HETATM 1102 C4C HEC A 70 -4.792 0.787 -3.390 1.00 0.00 C HETATM 1103 CMC HEC A 70 -3.825 3.376 -0.854 1.00 0.00 C HETATM 1104 CAC HEC A 70 -6.145 3.030 -3.024 1.00 0.00 C HETATM 1105 CBC HEC A 70 -5.754 4.310 -3.758 1.00 0.00 C HETATM 1106 ND HEC A 70 -4.425 -1.849 -4.700 1.00 0.00 N HETATM 1107 C1D HEC A 70 -5.288 -0.875 -5.054 1.00 0.00 C HETATM 1108 C2D HEC A 70 -5.970 -1.282 -6.252 1.00 0.00 C HETATM 1109 C3D HEC A 70 -5.488 -2.523 -6.593 1.00 0.00 C HETATM 1110 C4D HEC A 70 -4.519 -2.890 -5.578 1.00 0.00 C HETATM 1111 CMD HEC A 70 -6.930 -0.416 -7.038 1.00 0.00 C HETATM 1112 CAD HEC A 70 -5.826 -3.265 -7.869 1.00 0.00 C HETATM 1113 CBD HEC A 70 -7.247 -3.842 -7.910 1.00 0.00 C HETATM 1114 CGD HEC A 70 -7.654 -4.265 -9.328 1.00 0.00 C HETATM 1115 O1D HEC A 70 -7.400 -3.467 -10.264 1.00 0.00 O HETATM 1116 O2D HEC A 70 -8.219 -5.368 -9.473 1.00 0.00 O HETATM 0 HMD3 HEC A 70 -7.768 -0.132 -6.402 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 -6.414 0.481 -7.381 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -7.301 -0.972 -7.899 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 -3.989 3.057 0.175 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 -2.805 3.746 -0.961 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 -4.528 4.171 -1.104 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 0.268 -3.701 1.129 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 1.606 -3.252 0.044 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 1.243 -2.251 1.470 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -0.897 -7.498 -2.669 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 0.362 -6.797 -3.713 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 0.168 -6.217 -2.042 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -7.309 -4.702 -7.243 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -7.951 -3.098 -7.537 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 -5.014 4.854 -3.171 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 -5.331 4.057 -4.730 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 -6.637 4.934 -3.897 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 2.019 -0.291 1.064 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 1.491 1.140 0.147 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.659 1.229 1.917 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -2.492 -8.275 -3.775 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -4.026 -7.739 -4.431 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -5.698 -2.588 -8.713 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -5.113 -4.079 -8.001 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -2.860 -6.572 -6.278 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -1.314 -7.160 -5.698 1.00 0.00 H new HETATM 0 HHD HEC A 70 -6.332 0.955 -4.846 1.00 0.00 H new HETATM 0 HHC HEC A 70 -2.036 1.500 -0.141 1.00 0.00 H new HETATM 0 HHB HEC A 70 -0.112 -4.479 -1.252 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.035 -4.826 -6.322 1.00 0.00 H new HETATM 0 H2D HEC A 70 -8.429 -5.506 -10.420 1.00 0.00 H new HETATM 0 H2A HEC A 70 -3.647 -11.014 -5.777 1.00 0.00 H new HETATM 1149 FE HEC A 71 0.526 -6.466 7.957 1.00 0.00 FE HETATM 1150 CHA HEC A 71 3.067 -4.448 9.040 1.00 0.00 C HETATM 1151 CHB HEC A 71 0.775 -8.368 10.806 1.00 0.00 C HETATM 1152 CHC HEC A 71 -1.947 -8.526 6.812 1.00 0.00 C HETATM 1153 CHD HEC A 71 0.324 -4.650 5.018 1.00 0.00 C HETATM 1154 NA HEC A 71 1.687 -6.414 9.603 1.00 0.00 N HETATM 1155 C1A HEC A 71 2.680 -5.499 9.843 1.00 0.00 C HETATM 1156 C2A HEC A 71 3.320 -5.861 11.095 1.00 0.00 C HETATM 1157 C3A HEC A 71 2.557 -6.859 11.650 1.00 0.00 C HETATM 1158 C4A HEC A 71 1.612 -7.285 10.645 1.00 0.00 C HETATM 1159 CMA HEC A 71 2.628 -7.345 13.081 1.00 0.00 C HETATM 1160 CAA HEC A 71 4.574 -5.257 11.713 1.00 0.00 C HETATM 1161 CBA HEC A 71 5.822 -6.157 11.689 1.00 0.00 C HETATM 1162 CGA HEC A 71 5.882 -7.194 12.816 1.00 0.00 C HETATM 1163 O1A HEC A 71 5.466 -6.870 13.949 1.00 0.00 O HETATM 1164 O2A HEC A 71 6.324 -8.334 12.535 1.00 0.00 O HETATM 1165 NB HEC A 71 -0.367 -8.165 8.636 1.00 0.00 N HETATM 1166 C1B HEC A 71 -0.129 -8.743 9.840 1.00 0.00 C HETATM 1167 C2B HEC A 71 -1.018 -9.875 9.983 1.00 0.00 C HETATM 1168 C3B HEC A 71 -1.876 -9.860 8.907 1.00 0.00 C HETATM 1169 C4B HEC A 71 -1.375 -8.833 8.016 1.00 0.00 C HETATM 1170 CMB HEC A 71 -1.014 -10.866 11.124 1.00 0.00 C HETATM 1171 CAB HEC A 71 -3.265 -10.495 8.842 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.132 -10.160 10.058 1.00 0.00 C HETATM 1173 NC HEC A 71 -0.596 -6.567 6.265 1.00 0.00 N HETATM 1174 C1C HEC A 71 -1.543 -7.488 6.026 1.00 0.00 C HETATM 1175 C2C HEC A 71 -2.087 -7.278 4.710 1.00 0.00 C HETATM 1176 C3C HEC A 71 -1.521 -6.123 4.220 1.00 0.00 C HETATM 1177 C4C HEC A 71 -0.521 -5.721 5.194 1.00 0.00 C HETATM 1178 CMC HEC A 71 -2.982 -8.264 3.996 1.00 0.00 C HETATM 1179 CAC HEC A 71 -1.880 -5.391 2.929 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.380 -5.171 2.707 1.00 0.00 C HETATM 1181 ND HEC A 71 1.459 -4.829 7.209 1.00 0.00 N HETATM 1182 C1D HEC A 71 1.237 -4.278 5.977 1.00 0.00 C HETATM 1183 C2D HEC A 71 2.174 -3.194 5.798 1.00 0.00 C HETATM 1184 C3D HEC A 71 2.928 -3.118 6.939 1.00 0.00 C HETATM 1185 C4D HEC A 71 2.474 -4.163 7.827 1.00 0.00 C HETATM 1186 CMD HEC A 71 2.333 -2.322 4.575 1.00 0.00 C HETATM 1187 CAD HEC A 71 4.088 -2.189 7.186 1.00 0.00 C HETATM 1188 CBD HEC A 71 5.459 -2.860 7.048 1.00 0.00 C HETATM 1189 CGD HEC A 71 6.367 -2.480 8.223 1.00 0.00 C HETATM 1190 O1D HEC A 71 7.183 -1.548 8.058 1.00 0.00 O HETATM 1191 O2D HEC A 71 6.158 -3.090 9.298 1.00 0.00 O HETATM 0 HMD3 HEC A 71 2.592 -2.942 3.717 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 1.397 -1.800 4.376 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 3.125 -1.593 4.748 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -2.454 -9.209 3.869 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.884 -8.429 4.585 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.254 -7.866 3.018 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -0.045 -11.362 11.172 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -1.200 -10.342 12.062 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -1.794 -11.610 10.963 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 3.630 -7.720 13.289 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 2.402 -6.520 13.757 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 1.903 -8.145 13.230 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 5.338 -3.943 7.011 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 5.924 -2.559 6.110 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.888 -6.135 2.671 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -3.786 -4.577 3.526 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.535 -4.644 1.765 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -3.644 -10.522 10.963 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.264 -9.080 10.124 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.105 -10.639 9.954 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 5.860 -6.677 10.732 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 6.710 -5.527 11.745 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 4.030 -1.356 6.486 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 3.998 -1.770 8.188 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 4.806 -4.330 11.189 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 4.357 -4.993 12.748 1.00 0.00 H new HETATM 0 HHD HEC A 71 0.268 -4.079 4.091 1.00 0.00 H new HETATM 0 HHC HEC A 71 -2.772 -9.146 6.461 1.00 0.00 H new HETATM 0 HHB HEC A 71 0.831 -8.946 11.729 1.00 0.00 H new HETATM 0 HHA HEC A 71 3.883 -3.810 9.380 1.00 0.00 H new HETATM 0 H2D HEC A 71 6.885 -2.902 9.928 1.00 0.00 H new HETATM 0 H2A HEC A 71 7.012 -8.588 13.185 1.00 0.00 H new