USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, 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 NoAdj-H: A 71 HEC H2A : A 71 HEC O2A : A 71 HEC CGA :(short bond) USER MOD Set 1.1: A 8 ASN : amide:sc= -2.9! K(o=-3.5!,f=0.097) USER MOD Set 1.2: A 71 HEC O2D : rot -129:sc= -0.578 USER MOD Set 2.1: A 5 THR OG1 : rot -82:sc= 0.877 USER MOD Set 2.2: A 12 ASN : amide:sc= 0.657 K(o=2.3,f=-7.3!) USER MOD Set 2.3: A 14 THR OG1 : rot 37:sc= 0.805 USER MOD Single : A 1 ALA N :NH3+ -117:sc= 0.404 (180deg=0.0055) USER MOD Single : A 6 TYR OH : rot 148:sc= 1.08 USER MOD Single : A 9 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00677) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -146:sc= 1.18 (180deg=0.917) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.013) 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= 0.00925 USER MOD Single : A 46 LYS NZ :NH3+ 146:sc= 1.03 (180deg=0.475) USER MOD Single : A 50 LYS NZ :NH3+ 164:sc= 1.3 (180deg=1.16) USER MOD Single : A 51 THR OG1 : rot 16:sc= 1.03 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= 0.1 K(o=0.1,f=-1.2) USER MOD Single : A 57 ASN : amide:sc= 0.0516 K(o=0.052,f=-5.6!) USER MOD Single : A 60 THR OG1 : rot -44:sc= 0.764 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ -159:sc= 0.147! (180deg=-2.69!) USER MOD Single : A 69 HEC O2A : rot 148:sc= 0 USER MOD Single : A 69 HEC O2D : rot -140:sc= 0 USER MOD Single : A 70 HEC O2A : rot 177:sc= 0 USER MOD Single : A 70 HEC O2D : rot 168:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.160 -10.522 -10.421 1.00 0.00 N ATOM 2 CA ALA A 1 0.251 -9.884 -9.455 1.00 0.00 C ATOM 3 C ALA A 1 -0.639 -8.992 -10.301 1.00 0.00 C ATOM 4 O ALA A 1 -0.276 -8.827 -11.468 1.00 0.00 O ATOM 5 CB ALA A 1 -0.560 -10.910 -8.655 1.00 0.00 C ATOM 0 H1 ALA A 1 1.007 -11.551 -10.415 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.971 -10.149 -11.373 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.145 -10.317 -10.158 1.00 0.00 H new ATOM 0 HA ALA A 1 0.796 -9.320 -8.698 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.216 -10.391 -7.956 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.161 -11.511 -9.338 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.119 -11.559 -8.102 1.00 0.00 H new ATOM 13 N ASP A 2 -1.733 -8.482 -9.742 1.00 0.00 N ATOM 14 CA ASP A 2 -2.699 -7.621 -10.406 1.00 0.00 C ATOM 15 C ASP A 2 -3.455 -6.827 -9.341 1.00 0.00 C ATOM 16 O ASP A 2 -3.476 -5.597 -9.362 1.00 0.00 O ATOM 17 CB ASP A 2 -3.653 -8.464 -11.255 1.00 0.00 C ATOM 18 CG ASP A 2 -4.723 -7.580 -11.876 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.397 -6.935 -12.896 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.830 -7.557 -11.302 1.00 0.00 O ATOM 0 H ASP A 2 -1.979 -8.668 -8.770 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.192 -6.925 -11.074 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.096 -8.979 -12.038 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.119 -9.232 -10.638 1.00 0.00 H new ATOM 25 N VAL A 3 -3.951 -7.541 -8.332 1.00 0.00 N ATOM 26 CA VAL A 3 -4.616 -6.983 -7.165 1.00 0.00 C ATOM 27 C VAL A 3 -4.345 -7.927 -5.995 1.00 0.00 C ATOM 28 O VAL A 3 -4.101 -9.113 -6.223 1.00 0.00 O ATOM 29 CB VAL A 3 -6.116 -6.804 -7.466 1.00 0.00 C ATOM 30 CG1 VAL A 3 -6.830 -8.142 -7.710 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.836 -6.030 -6.355 1.00 0.00 C ATOM 0 H VAL A 3 -3.897 -8.559 -8.308 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.237 -5.994 -6.906 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.164 -6.221 -8.386 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.884 -7.959 -7.918 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.375 -8.647 -8.562 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.738 -8.770 -6.824 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.891 -5.927 -6.608 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.740 -6.571 -5.414 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.389 -5.041 -6.252 1.00 0.00 H new ATOM 41 N VAL A 4 -4.350 -7.409 -4.765 1.00 0.00 N ATOM 42 CA VAL A 4 -4.251 -8.183 -3.535 1.00 0.00 C ATOM 43 C VAL A 4 -5.200 -7.546 -2.518 1.00 0.00 C ATOM 44 O VAL A 4 -4.872 -6.535 -1.896 1.00 0.00 O ATOM 45 CB VAL A 4 -2.801 -8.228 -3.013 1.00 0.00 C ATOM 46 CG1 VAL A 4 -2.704 -9.109 -1.762 1.00 0.00 C ATOM 47 CG2 VAL A 4 -1.826 -8.765 -4.065 1.00 0.00 C ATOM 0 H VAL A 4 -4.426 -6.406 -4.597 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.536 -9.220 -3.714 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.525 -7.201 -2.773 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.673 -9.128 -1.409 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.347 -8.704 -0.981 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.023 -10.123 -2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.817 -8.779 -3.653 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.116 -9.777 -4.347 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.850 -8.122 -4.945 1.00 0.00 H new ATOM 57 N THR A 5 -6.387 -8.130 -2.354 1.00 0.00 N ATOM 58 CA THR A 5 -7.304 -7.741 -1.295 1.00 0.00 C ATOM 59 C THR A 5 -6.936 -8.474 -0.003 1.00 0.00 C ATOM 60 O THR A 5 -6.531 -9.634 -0.031 1.00 0.00 O ATOM 61 CB THR A 5 -8.756 -7.952 -1.749 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.021 -7.043 -2.802 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.768 -7.670 -0.636 1.00 0.00 C ATOM 0 H THR A 5 -6.734 -8.881 -2.950 1.00 0.00 H new ATOM 0 HA THR A 5 -7.215 -6.676 -1.079 1.00 0.00 H new ATOM 0 HB THR A 5 -8.861 -8.994 -2.051 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.242 -6.164 -2.428 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.778 -7.835 -1.012 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.580 -8.338 0.204 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.668 -6.636 -0.307 1.00 0.00 H new ATOM 71 N TYR A 6 -7.083 -7.769 1.118 1.00 0.00 N ATOM 72 CA TYR A 6 -6.982 -8.255 2.485 1.00 0.00 C ATOM 73 C TYR A 6 -8.300 -7.838 3.145 1.00 0.00 C ATOM 74 O TYR A 6 -9.034 -7.055 2.540 1.00 0.00 O ATOM 75 CB TYR A 6 -5.797 -7.560 3.171 1.00 0.00 C ATOM 76 CG TYR A 6 -4.506 -8.357 3.262 1.00 0.00 C ATOM 77 CD1 TYR A 6 -3.700 -8.532 2.122 1.00 0.00 C ATOM 78 CD2 TYR A 6 -3.992 -8.712 4.524 1.00 0.00 C ATOM 79 CE1 TYR A 6 -2.359 -8.936 2.264 1.00 0.00 C ATOM 80 CE2 TYR A 6 -2.623 -8.996 4.675 1.00 0.00 C ATOM 81 CZ TYR A 6 -1.791 -9.044 3.547 1.00 0.00 C ATOM 82 OH TYR A 6 -0.435 -9.086 3.692 1.00 0.00 O ATOM 0 H TYR A 6 -7.291 -6.771 1.087 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.821 -9.331 2.548 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.589 -6.633 2.637 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.100 -7.285 4.181 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.110 -8.356 1.138 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.651 -8.766 5.378 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.767 -9.163 1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.213 -9.177 5.658 1.00 0.00 H new ATOM 0 HH TYR A 6 -0.183 -8.662 4.539 1.00 0.00 H new ATOM 92 N GLU A 7 -8.599 -8.323 4.356 1.00 0.00 N ATOM 93 CA GLU A 7 -9.753 -7.889 5.133 1.00 0.00 C ATOM 94 C GLU A 7 -9.332 -7.301 6.473 1.00 0.00 C ATOM 95 O GLU A 7 -8.333 -7.724 7.046 1.00 0.00 O ATOM 96 CB GLU A 7 -10.746 -9.041 5.323 1.00 0.00 C ATOM 97 CG GLU A 7 -11.943 -8.837 4.392 1.00 0.00 C ATOM 98 CD GLU A 7 -12.671 -7.517 4.660 1.00 0.00 C ATOM 99 OE1 GLU A 7 -12.440 -6.936 5.745 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.364 -7.059 3.725 1.00 0.00 O ATOM 0 H GLU A 7 -8.037 -9.035 4.824 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.254 -7.099 4.573 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.261 -9.993 5.107 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.080 -9.081 6.360 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.603 -8.858 3.357 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.641 -9.665 4.515 1.00 0.00 H new ATOM 107 N ASN A 8 -10.069 -6.276 6.916 1.00 0.00 N ATOM 108 CA ASN A 8 -9.709 -5.406 8.035 1.00 0.00 C ATOM 109 C ASN A 8 -10.976 -5.024 8.783 1.00 0.00 C ATOM 110 O ASN A 8 -11.996 -4.702 8.176 1.00 0.00 O ATOM 111 CB ASN A 8 -9.092 -4.077 7.571 1.00 0.00 C ATOM 112 CG ASN A 8 -7.688 -4.163 6.987 1.00 0.00 C ATOM 113 OD1 ASN A 8 -6.773 -3.488 7.446 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.520 -4.941 5.931 1.00 0.00 N ATOM 0 H ASN A 8 -10.961 -6.023 6.490 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.992 -5.957 8.643 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.750 -3.635 6.822 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.070 -3.393 8.419 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.609 -4.992 5.475 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.301 -5.491 5.573 1.00 0.00 H new ATOM 121 N LYS A 9 -10.886 -4.959 10.107 1.00 0.00 N ATOM 122 CA LYS A 9 -11.995 -4.581 10.969 1.00 0.00 C ATOM 123 C LYS A 9 -12.442 -3.136 10.734 1.00 0.00 C ATOM 124 O LYS A 9 -13.626 -2.840 10.876 1.00 0.00 O ATOM 125 CB LYS A 9 -11.641 -4.830 12.447 1.00 0.00 C ATOM 126 CG LYS A 9 -12.545 -5.917 13.037 1.00 0.00 C ATOM 127 CD LYS A 9 -12.166 -6.181 14.501 1.00 0.00 C ATOM 128 CE LYS A 9 -12.947 -7.357 15.107 1.00 0.00 C ATOM 129 NZ LYS A 9 -14.408 -7.133 15.106 1.00 0.00 N ATOM 0 H LYS A 9 -10.028 -5.171 10.616 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.844 -5.214 10.710 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.597 -5.131 12.532 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.754 -3.907 13.015 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.588 -5.607 12.973 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.449 -6.835 12.457 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.098 -6.387 14.565 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.353 -5.283 15.089 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.722 -8.264 14.546 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.610 -7.523 16.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.883 -7.941 15.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.626 -6.264 15.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.744 -7.036 14.126 1.00 0.00 H new ATOM 143 N LYS A 10 -11.513 -2.219 10.430 1.00 0.00 N ATOM 144 CA LYS A 10 -11.880 -0.820 10.229 1.00 0.00 C ATOM 145 C LYS A 10 -12.579 -0.604 8.884 1.00 0.00 C ATOM 146 O LYS A 10 -13.533 0.170 8.818 1.00 0.00 O ATOM 147 CB LYS A 10 -10.694 0.143 10.448 1.00 0.00 C ATOM 148 CG LYS A 10 -10.947 1.101 11.623 1.00 0.00 C ATOM 149 CD LYS A 10 -12.186 1.992 11.422 1.00 0.00 C ATOM 150 CE LYS A 10 -13.287 1.686 12.455 1.00 0.00 C ATOM 151 NZ LYS A 10 -14.598 2.229 12.046 1.00 0.00 N ATOM 0 H LYS A 10 -10.519 -2.421 10.320 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.607 -0.571 11.002 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.788 -0.433 10.637 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.521 0.720 9.539 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.069 0.520 12.537 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.071 1.734 11.763 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.896 3.040 11.500 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.580 1.844 10.417 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.368 0.607 12.590 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.005 2.107 13.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.309 2.000 12.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.529 3.262 11.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.880 1.808 11.138 1.00 0.00 H new ATOM 165 N GLY A 11 -12.097 -1.268 7.831 1.00 0.00 N ATOM 166 CA GLY A 11 -12.652 -1.193 6.490 1.00 0.00 C ATOM 167 C GLY A 11 -11.645 -1.792 5.512 1.00 0.00 C ATOM 168 O GLY A 11 -10.439 -1.623 5.709 1.00 0.00 O ATOM 0 H GLY A 11 -11.289 -1.887 7.896 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.596 -1.735 6.440 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.865 -0.157 6.226 1.00 0.00 H new ATOM 172 N ASN A 12 -12.123 -2.511 4.490 1.00 0.00 N ATOM 173 CA ASN A 12 -11.270 -3.186 3.512 1.00 0.00 C ATOM 174 C ASN A 12 -10.303 -2.195 2.857 1.00 0.00 C ATOM 175 O ASN A 12 -10.582 -0.999 2.792 1.00 0.00 O ATOM 176 CB ASN A 12 -12.129 -3.901 2.460 1.00 0.00 C ATOM 177 CG ASN A 12 -11.286 -4.929 1.711 1.00 0.00 C ATOM 178 OD1 ASN A 12 -10.354 -4.576 0.993 1.00 0.00 O ATOM 179 ND2 ASN A 12 -11.543 -6.207 1.935 1.00 0.00 N ATOM 0 H ASN A 12 -13.120 -2.640 4.319 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.673 -3.936 4.031 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -12.974 -4.393 2.941 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.540 -3.175 1.759 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -10.961 -6.927 1.507 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.323 -6.473 2.536 1.00 0.00 H new ATOM 186 N VAL A 13 -9.147 -2.705 2.426 1.00 0.00 N ATOM 187 CA VAL A 13 -7.941 -1.940 2.180 1.00 0.00 C ATOM 188 C VAL A 13 -7.314 -2.223 0.805 1.00 0.00 C ATOM 189 O VAL A 13 -6.200 -1.765 0.561 1.00 0.00 O ATOM 190 CB VAL A 13 -7.008 -2.298 3.351 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.511 -3.748 3.219 1.00 0.00 C ATOM 192 CG2 VAL A 13 -5.848 -1.320 3.539 1.00 0.00 C ATOM 0 H VAL A 13 -9.030 -3.700 2.234 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.147 -0.870 2.139 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.605 -2.210 4.259 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.853 -3.984 4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.364 -4.427 3.225 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.964 -3.861 2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.236 -1.639 4.383 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.239 -1.300 2.635 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.241 -0.322 3.733 1.00 0.00 H new ATOM 202 N THR A 14 -8.004 -2.991 -0.053 1.00 0.00 N ATOM 203 CA THR A 14 -7.536 -3.542 -1.333 1.00 0.00 C ATOM 204 C THR A 14 -6.247 -2.926 -1.889 1.00 0.00 C ATOM 205 O THR A 14 -6.238 -1.771 -2.310 1.00 0.00 O ATOM 206 CB THR A 14 -8.673 -3.497 -2.370 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.690 -4.392 -1.968 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.228 -3.903 -3.781 1.00 0.00 C ATOM 0 H THR A 14 -8.968 -3.261 0.143 1.00 0.00 H new ATOM 0 HA THR A 14 -7.259 -4.575 -1.121 1.00 0.00 H new ATOM 0 HB THR A 14 -9.017 -2.464 -2.413 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.775 -4.374 -0.992 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.079 -3.849 -4.460 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.445 -3.226 -4.124 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.843 -4.923 -3.762 1.00 0.00 H new ATOM 216 N PHE A 15 -5.163 -3.710 -1.931 1.00 0.00 N ATOM 217 CA PHE A 15 -3.919 -3.275 -2.545 1.00 0.00 C ATOM 218 C PHE A 15 -4.061 -3.510 -4.042 1.00 0.00 C ATOM 219 O PHE A 15 -4.387 -4.627 -4.448 1.00 0.00 O ATOM 220 CB PHE A 15 -2.720 -4.093 -2.032 1.00 0.00 C ATOM 221 CG PHE A 15 -2.608 -4.377 -0.545 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.294 -3.597 0.401 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.838 -5.471 -0.107 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.271 -3.947 1.759 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.790 -5.801 1.257 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.564 -5.082 2.181 1.00 0.00 C ATOM 0 H PHE A 15 -5.130 -4.653 -1.543 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.738 -2.228 -2.303 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.729 -5.052 -2.551 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.812 -3.574 -2.338 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.842 -2.723 0.081 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.282 -6.059 -0.823 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.799 -3.341 2.481 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.157 -6.608 1.595 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.615 -5.401 3.211 1.00 0.00 H new ATOM 236 N ASP A 16 -3.758 -2.515 -4.873 1.00 0.00 N ATOM 237 CA ASP A 16 -3.579 -2.786 -6.286 1.00 0.00 C ATOM 238 C ASP A 16 -2.178 -3.341 -6.445 1.00 0.00 C ATOM 239 O ASP A 16 -1.288 -2.982 -5.673 1.00 0.00 O ATOM 240 CB ASP A 16 -3.746 -1.512 -7.111 1.00 0.00 C ATOM 241 CG ASP A 16 -5.209 -1.117 -7.185 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.905 -1.737 -8.016 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.589 -0.210 -6.416 1.00 0.00 O ATOM 0 H ASP A 16 -3.635 -1.541 -4.597 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.327 -3.494 -6.642 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.167 -0.704 -6.665 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.354 -1.668 -8.116 1.00 0.00 H new ATOM 248 N HIS A 17 -1.964 -4.189 -7.447 1.00 0.00 N ATOM 249 CA HIS A 17 -0.636 -4.588 -7.843 1.00 0.00 C ATOM 250 C HIS A 17 -0.360 -3.917 -9.186 1.00 0.00 C ATOM 251 O HIS A 17 0.587 -3.148 -9.299 1.00 0.00 O ATOM 252 CB HIS A 17 -0.569 -6.123 -7.878 1.00 0.00 C ATOM 253 CG HIS A 17 0.500 -6.759 -7.020 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.387 -7.940 -6.317 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.721 -6.226 -6.715 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.510 -8.101 -5.598 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.355 -7.075 -5.801 1.00 0.00 N ATOM 0 H HIS A 17 -2.710 -4.612 -7.999 1.00 0.00 H new ATOM 0 HA HIS A 17 0.139 -4.274 -7.144 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.537 -6.516 -7.568 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.413 -6.437 -8.910 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.408 -8.578 -6.339 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.127 -5.307 -7.111 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.707 -8.939 -4.946 1.00 0.00 H new ATOM 265 N LYS A 18 -1.220 -4.146 -10.181 1.00 0.00 N ATOM 266 CA LYS A 18 -1.109 -3.553 -11.507 1.00 0.00 C ATOM 267 C LYS A 18 -1.271 -2.036 -11.427 1.00 0.00 C ATOM 268 O LYS A 18 -0.382 -1.294 -11.847 1.00 0.00 O ATOM 269 CB LYS A 18 -2.163 -4.160 -12.455 1.00 0.00 C ATOM 270 CG LYS A 18 -1.604 -5.251 -13.390 1.00 0.00 C ATOM 271 CD LYS A 18 -1.924 -4.936 -14.858 1.00 0.00 C ATOM 272 CE LYS A 18 -1.077 -3.760 -15.375 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.571 -3.251 -16.671 1.00 0.00 N ATOM 0 H LYS A 18 -2.027 -4.761 -10.081 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.118 -3.773 -11.905 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.972 -4.584 -11.860 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.596 -3.363 -13.060 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.525 -5.330 -13.258 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.029 -6.218 -13.121 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.737 -5.818 -15.470 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.983 -4.696 -14.958 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.088 -2.954 -14.641 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.040 -4.079 -15.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.973 -2.460 -16.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.536 -4.012 -17.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.552 -2.922 -16.564 1.00 0.00 H new ATOM 287 N ALA A 19 -2.417 -1.577 -10.917 1.00 0.00 N ATOM 288 CA ALA A 19 -2.744 -0.157 -10.931 1.00 0.00 C ATOM 289 C ALA A 19 -1.778 0.649 -10.062 1.00 0.00 C ATOM 290 O ALA A 19 -1.499 1.803 -10.374 1.00 0.00 O ATOM 291 CB ALA A 19 -4.204 0.081 -10.541 1.00 0.00 C ATOM 0 H ALA A 19 -3.129 -2.170 -10.491 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.623 0.201 -11.953 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.416 1.150 -10.561 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.857 -0.432 -11.247 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.380 -0.305 -9.537 1.00 0.00 H new ATOM 297 N HIS A 20 -1.215 0.046 -9.004 1.00 0.00 N ATOM 298 CA HIS A 20 -0.105 0.702 -8.325 1.00 0.00 C ATOM 299 C HIS A 20 1.118 0.665 -9.265 1.00 0.00 C ATOM 300 O HIS A 20 1.698 1.698 -9.610 1.00 0.00 O ATOM 301 CB HIS A 20 0.217 0.032 -6.976 1.00 0.00 C ATOM 302 CG HIS A 20 -0.540 0.473 -5.733 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.110 -0.370 -4.807 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.485 1.711 -5.141 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.441 0.352 -3.720 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.073 1.636 -3.864 1.00 0.00 N ATOM 0 H HIS A 20 -1.499 -0.855 -8.619 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.377 1.733 -8.099 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.058 -1.040 -7.095 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.280 0.177 -6.782 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.257 -1.373 -4.924 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.059 2.599 -5.584 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.937 -0.048 -2.848 1.00 0.00 H new ATOM 314 N ALA A 21 1.536 -0.544 -9.656 1.00 0.00 N ATOM 315 CA ALA A 21 2.782 -0.786 -10.371 1.00 0.00 C ATOM 316 C ALA A 21 2.963 0.078 -11.612 1.00 0.00 C ATOM 317 O ALA A 21 4.094 0.474 -11.881 1.00 0.00 O ATOM 318 CB ALA A 21 2.928 -2.256 -10.753 1.00 0.00 C ATOM 0 H ALA A 21 1.003 -1.395 -9.478 1.00 0.00 H new ATOM 0 HA ALA A 21 3.566 -0.505 -9.668 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.868 -2.402 -11.285 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.922 -2.869 -9.851 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.098 -2.549 -11.396 1.00 0.00 H new ATOM 324 N GLU A 22 1.903 0.360 -12.377 1.00 0.00 N ATOM 325 CA GLU A 22 2.053 1.184 -13.571 1.00 0.00 C ATOM 326 C GLU A 22 2.722 2.532 -13.270 1.00 0.00 C ATOM 327 O GLU A 22 3.448 3.056 -14.112 1.00 0.00 O ATOM 328 CB GLU A 22 0.723 1.341 -14.315 1.00 0.00 C ATOM 329 CG GLU A 22 -0.389 2.034 -13.518 1.00 0.00 C ATOM 330 CD GLU A 22 -0.950 3.221 -14.287 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.861 2.995 -15.108 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.436 4.340 -14.067 1.00 0.00 O ATOM 0 H GLU A 22 0.953 0.036 -12.193 1.00 0.00 H new ATOM 0 HA GLU A 22 2.731 0.657 -14.242 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.900 1.907 -15.229 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.373 0.353 -14.614 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.187 1.323 -13.306 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.002 2.370 -12.557 1.00 0.00 H new ATOM 339 N LYS A 23 2.510 3.066 -12.062 1.00 0.00 N ATOM 340 CA LYS A 23 3.206 4.251 -11.584 1.00 0.00 C ATOM 341 C LYS A 23 4.453 3.850 -10.792 1.00 0.00 C ATOM 342 O LYS A 23 5.545 4.349 -11.053 1.00 0.00 O ATOM 343 CB LYS A 23 2.245 5.143 -10.784 1.00 0.00 C ATOM 344 CG LYS A 23 1.005 5.456 -11.629 1.00 0.00 C ATOM 345 CD LYS A 23 0.244 6.686 -11.114 1.00 0.00 C ATOM 346 CE LYS A 23 -1.123 6.825 -11.801 1.00 0.00 C ATOM 347 NZ LYS A 23 -1.048 6.766 -13.271 1.00 0.00 N ATOM 0 H LYS A 23 1.846 2.681 -11.390 1.00 0.00 H new ATOM 0 HA LYS A 23 3.552 4.843 -12.432 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.951 4.642 -9.862 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.745 6.068 -10.498 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.306 5.624 -12.663 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.339 4.593 -11.627 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.105 6.605 -10.036 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.836 7.584 -11.293 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.782 6.032 -11.446 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.575 7.772 -11.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.772 7.390 -13.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.106 7.076 -13.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.214 5.789 -13.588 1.00 0.00 H new ATOM 361 N LEU A 24 4.296 2.967 -9.804 1.00 0.00 N ATOM 362 CA LEU A 24 5.341 2.638 -8.854 1.00 0.00 C ATOM 363 C LEU A 24 6.541 1.894 -9.437 1.00 0.00 C ATOM 364 O LEU A 24 7.676 2.192 -9.074 1.00 0.00 O ATOM 365 CB LEU A 24 4.726 1.793 -7.745 1.00 0.00 C ATOM 366 CG LEU A 24 4.054 2.686 -6.698 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.663 3.175 -7.094 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.877 1.886 -5.418 1.00 0.00 C ATOM 0 H LEU A 24 3.426 2.458 -9.646 1.00 0.00 H new ATOM 0 HA LEU A 24 5.736 3.588 -8.494 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.994 1.105 -8.168 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.498 1.186 -7.272 1.00 0.00 H new ATOM 0 HG LEU A 24 4.702 3.555 -6.587 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.257 3.801 -6.299 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.730 3.755 -8.014 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.008 2.319 -7.252 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.399 2.510 -4.662 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.253 1.015 -5.617 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.852 1.559 -5.055 1.00 0.00 H new ATOM 380 N GLY A 25 6.305 0.874 -10.258 1.00 0.00 N ATOM 381 CA GLY A 25 7.390 0.134 -10.881 1.00 0.00 C ATOM 382 C GLY A 25 8.072 -0.883 -9.961 1.00 0.00 C ATOM 383 O GLY A 25 9.290 -1.033 -10.016 1.00 0.00 O ATOM 0 H GLY A 25 5.372 0.544 -10.505 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.002 -0.388 -11.756 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.138 0.842 -11.238 1.00 0.00 H new ATOM 387 N CYS A 26 7.287 -1.594 -9.145 1.00 0.00 N ATOM 388 CA CYS A 26 7.707 -2.694 -8.268 1.00 0.00 C ATOM 389 C CYS A 26 8.636 -2.228 -7.138 1.00 0.00 C ATOM 390 O CYS A 26 8.238 -2.236 -5.972 1.00 0.00 O ATOM 391 CB CYS A 26 8.279 -3.898 -8.999 1.00 0.00 C ATOM 392 SG CYS A 26 7.434 -4.414 -10.529 1.00 0.00 S ATOM 0 H CYS A 26 6.287 -1.408 -9.074 1.00 0.00 H new ATOM 0 HA CYS A 26 6.780 -3.042 -7.812 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.320 -3.684 -9.242 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.280 -4.743 -8.311 1.00 0.00 H new ATOM 397 N ASP A 27 9.855 -1.801 -7.478 1.00 0.00 N ATOM 398 CA ASP A 27 10.935 -1.485 -6.544 1.00 0.00 C ATOM 399 C ASP A 27 10.649 -0.237 -5.690 1.00 0.00 C ATOM 400 O ASP A 27 11.456 0.138 -4.844 1.00 0.00 O ATOM 401 CB ASP A 27 12.273 -1.363 -7.302 1.00 0.00 C ATOM 402 CG ASP A 27 12.922 -2.715 -7.597 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.233 -3.565 -8.199 1.00 0.00 O ATOM 404 OD2 ASP A 27 14.099 -2.890 -7.204 1.00 0.00 O ATOM 0 H ASP A 27 10.126 -1.661 -8.451 1.00 0.00 H new ATOM 0 HA ASP A 27 11.005 -2.312 -5.838 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.105 -0.835 -8.241 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.962 -0.757 -6.714 1.00 0.00 H new ATOM 409 N ALA A 28 9.501 0.420 -5.885 1.00 0.00 N ATOM 410 CA ALA A 28 9.020 1.446 -4.968 1.00 0.00 C ATOM 411 C ALA A 28 8.402 0.827 -3.708 1.00 0.00 C ATOM 412 O ALA A 28 8.355 1.487 -2.672 1.00 0.00 O ATOM 413 CB ALA A 28 8.004 2.339 -5.678 1.00 0.00 C ATOM 0 H ALA A 28 8.885 0.253 -6.681 1.00 0.00 H new ATOM 0 HA ALA A 28 9.872 2.049 -4.654 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.648 3.104 -4.988 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.476 2.816 -6.537 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.162 1.735 -6.016 1.00 0.00 H new ATOM 419 N CYS A 29 7.893 -0.409 -3.803 1.00 0.00 N ATOM 420 CA CYS A 29 7.358 -1.162 -2.670 1.00 0.00 C ATOM 421 C CYS A 29 8.342 -2.272 -2.294 1.00 0.00 C ATOM 422 O CYS A 29 8.689 -2.434 -1.125 1.00 0.00 O ATOM 423 CB CYS A 29 6.011 -1.760 -3.000 1.00 0.00 C ATOM 424 SG CYS A 29 4.683 -0.525 -3.074 1.00 0.00 S ATOM 0 H CYS A 29 7.843 -0.918 -4.685 1.00 0.00 H new ATOM 0 HA CYS A 29 7.226 -0.481 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.074 -2.275 -3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.760 -2.511 -2.251 1.00 0.00 H new ATOM 429 N HIS A 30 8.755 -3.061 -3.288 1.00 0.00 N ATOM 430 CA HIS A 30 9.708 -4.149 -3.148 1.00 0.00 C ATOM 431 C HIS A 30 11.128 -3.625 -3.379 1.00 0.00 C ATOM 432 O HIS A 30 11.360 -2.420 -3.347 1.00 0.00 O ATOM 433 CB HIS A 30 9.322 -5.209 -4.185 1.00 0.00 C ATOM 434 CG HIS A 30 7.981 -5.830 -3.922 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.728 -6.848 -3.031 1.00 0.00 N ATOM 436 CD2 HIS A 30 6.852 -5.625 -4.663 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.473 -7.264 -3.257 1.00 0.00 C ATOM 438 NE2 HIS A 30 5.894 -6.545 -4.234 1.00 0.00 N ATOM 0 H HIS A 30 8.419 -2.951 -4.245 1.00 0.00 H new ATOM 0 HA HIS A 30 9.687 -4.581 -2.148 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.317 -4.754 -5.176 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.082 -5.991 -4.197 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.373 -7.216 -2.331 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.724 -4.886 -5.440 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.991 -8.070 -2.724 1.00 0.00 H new ATOM 446 N GLU A 31 12.062 -4.532 -3.667 1.00 0.00 N ATOM 447 CA GLU A 31 13.315 -4.256 -4.337 1.00 0.00 C ATOM 448 C GLU A 31 13.579 -5.454 -5.257 1.00 0.00 C ATOM 449 O GLU A 31 12.899 -6.476 -5.116 1.00 0.00 O ATOM 450 CB GLU A 31 14.434 -4.042 -3.307 1.00 0.00 C ATOM 451 CG GLU A 31 14.591 -5.213 -2.324 1.00 0.00 C ATOM 452 CD GLU A 31 15.696 -4.942 -1.310 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.836 -4.702 -1.763 1.00 0.00 O ATOM 454 OE2 GLU A 31 15.381 -4.977 -0.101 1.00 0.00 O ATOM 0 H GLU A 31 11.953 -5.517 -3.426 1.00 0.00 H new ATOM 0 HA GLU A 31 13.276 -3.339 -4.925 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.377 -3.889 -3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.231 -3.130 -2.745 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.649 -5.381 -1.802 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.817 -6.126 -2.876 1.00 0.00 H new ATOM 461 N GLY A 32 14.543 -5.321 -6.174 1.00 0.00 N ATOM 462 CA GLY A 32 15.109 -6.366 -7.023 1.00 0.00 C ATOM 463 C GLY A 32 14.800 -7.795 -6.561 1.00 0.00 C ATOM 464 O GLY A 32 15.362 -8.261 -5.573 1.00 0.00 O ATOM 0 H GLY A 32 14.976 -4.415 -6.352 1.00 0.00 H new ATOM 0 HA2 GLY A 32 14.733 -6.236 -8.038 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.190 -6.237 -7.065 1.00 0.00 H new ATOM 468 N THR A 33 13.923 -8.480 -7.302 1.00 0.00 N ATOM 469 CA THR A 33 13.439 -9.830 -7.039 1.00 0.00 C ATOM 470 C THR A 33 12.465 -9.836 -5.848 1.00 0.00 C ATOM 471 O THR A 33 12.869 -10.119 -4.721 1.00 0.00 O ATOM 472 CB THR A 33 14.598 -10.823 -6.875 1.00 0.00 C ATOM 473 OG1 THR A 33 15.499 -10.672 -7.957 1.00 0.00 O ATOM 474 CG2 THR A 33 14.086 -12.268 -6.880 1.00 0.00 C ATOM 0 H THR A 33 13.512 -8.082 -8.146 1.00 0.00 H new ATOM 0 HA THR A 33 12.876 -10.171 -7.908 1.00 0.00 H new ATOM 0 HB THR A 33 15.090 -10.617 -5.924 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.242 -11.303 -7.855 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.926 -12.952 -6.762 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.386 -12.409 -6.057 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.582 -12.472 -7.824 1.00 0.00 H new ATOM 482 N PRO A 34 11.171 -9.549 -6.079 1.00 0.00 N ATOM 483 CA PRO A 34 10.174 -9.518 -5.022 1.00 0.00 C ATOM 484 C PRO A 34 9.856 -10.930 -4.520 1.00 0.00 C ATOM 485 O PRO A 34 10.214 -11.922 -5.153 1.00 0.00 O ATOM 486 CB PRO A 34 8.947 -8.859 -5.654 1.00 0.00 C ATOM 487 CG PRO A 34 9.053 -9.280 -7.116 1.00 0.00 C ATOM 488 CD PRO A 34 10.560 -9.259 -7.366 1.00 0.00 C ATOM 0 HA PRO A 34 10.522 -8.967 -4.148 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.020 -9.209 -5.199 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.968 -7.775 -5.543 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.629 -10.270 -7.284 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.524 -8.591 -7.775 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.845 -10.001 -8.112 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.882 -8.288 -7.743 1.00 0.00 H new ATOM 496 N ALA A 35 9.160 -11.012 -3.380 1.00 0.00 N ATOM 497 CA ALA A 35 8.824 -12.273 -2.723 1.00 0.00 C ATOM 498 C ALA A 35 7.493 -12.183 -1.977 1.00 0.00 C ATOM 499 O ALA A 35 6.644 -13.057 -2.104 1.00 0.00 O ATOM 500 CB ALA A 35 9.961 -12.681 -1.781 1.00 0.00 C ATOM 0 H ALA A 35 8.811 -10.192 -2.884 1.00 0.00 H new ATOM 0 HA ALA A 35 8.705 -13.040 -3.488 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.708 -13.622 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.881 -12.805 -2.353 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.104 -11.907 -1.027 1.00 0.00 H new ATOM 506 N LYS A 36 7.354 -11.118 -1.190 1.00 0.00 N ATOM 507 CA LYS A 36 6.238 -10.670 -0.374 1.00 0.00 C ATOM 508 C LYS A 36 6.621 -9.297 0.195 1.00 0.00 C ATOM 509 O LYS A 36 7.694 -8.797 -0.149 1.00 0.00 O ATOM 510 CB LYS A 36 5.918 -11.714 0.696 1.00 0.00 C ATOM 511 CG LYS A 36 7.022 -11.901 1.744 1.00 0.00 C ATOM 512 CD LYS A 36 6.534 -11.505 3.144 1.00 0.00 C ATOM 513 CE LYS A 36 5.465 -12.433 3.751 1.00 0.00 C ATOM 514 NZ LYS A 36 5.949 -13.813 3.955 1.00 0.00 N ATOM 0 H LYS A 36 8.131 -10.464 -1.102 1.00 0.00 H new ATOM 0 HA LYS A 36 5.320 -10.560 -0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.997 -11.427 1.203 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.729 -12.671 0.209 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.348 -12.941 1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.889 -11.297 1.474 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.392 -11.476 3.816 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.131 -10.493 3.098 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.137 -12.024 4.706 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.594 -12.452 3.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.205 -14.378 4.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.190 -14.236 3.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.794 -13.799 4.561 1.00 0.00 H new ATOM 528 N ILE A 37 5.792 -8.714 1.067 1.00 0.00 N ATOM 529 CA ILE A 37 6.128 -7.549 1.887 1.00 0.00 C ATOM 530 C ILE A 37 5.499 -7.789 3.260 1.00 0.00 C ATOM 531 O ILE A 37 4.448 -8.426 3.344 1.00 0.00 O ATOM 532 CB ILE A 37 5.605 -6.237 1.264 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.061 -6.106 -0.196 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.074 -5.018 2.076 1.00 0.00 C ATOM 535 CD1 ILE A 37 5.776 -4.736 -0.810 1.00 0.00 C ATOM 0 H ILE A 37 4.842 -9.050 1.225 1.00 0.00 H new ATOM 0 HA ILE A 37 7.210 -7.435 1.960 1.00 0.00 H new ATOM 0 HB ILE A 37 4.516 -6.269 1.287 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.132 -6.303 -0.252 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.564 -6.872 -0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.692 -4.106 1.617 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.699 -5.095 3.097 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.163 -4.988 2.091 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.126 -4.720 -1.842 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.703 -4.543 -0.788 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.295 -3.966 -0.239 1.00 0.00 H new ATOM 547 N ALA A 38 6.139 -7.315 4.332 1.00 0.00 N ATOM 548 CA ALA A 38 5.643 -7.461 5.694 1.00 0.00 C ATOM 549 C ALA A 38 4.479 -6.502 5.960 1.00 0.00 C ATOM 550 O ALA A 38 4.604 -5.554 6.733 1.00 0.00 O ATOM 551 CB ALA A 38 6.800 -7.245 6.678 1.00 0.00 C ATOM 0 H ALA A 38 7.026 -6.814 4.273 1.00 0.00 H new ATOM 0 HA ALA A 38 5.254 -8.470 5.833 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.434 -7.353 7.699 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.579 -7.984 6.491 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.210 -6.244 6.544 1.00 0.00 H new ATOM 557 N ILE A 39 3.341 -6.760 5.315 1.00 0.00 N ATOM 558 CA ILE A 39 2.095 -6.050 5.548 1.00 0.00 C ATOM 559 C ILE A 39 1.174 -6.930 6.394 1.00 0.00 C ATOM 560 O ILE A 39 0.755 -8.002 5.955 1.00 0.00 O ATOM 561 CB ILE A 39 1.482 -5.648 4.203 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.340 -4.586 3.493 1.00 0.00 C ATOM 563 CG2 ILE A 39 0.048 -5.138 4.379 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.396 -3.217 4.185 1.00 0.00 C ATOM 0 H ILE A 39 3.264 -7.485 4.602 1.00 0.00 H new ATOM 0 HA ILE A 39 2.262 -5.128 6.106 1.00 0.00 H new ATOM 0 HB ILE A 39 1.456 -6.541 3.579 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.356 -4.968 3.398 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.955 -4.448 2.482 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.361 -4.860 3.408 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.566 -5.923 4.820 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.049 -4.267 5.035 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.025 -2.542 3.605 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.390 -2.804 4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.813 -3.332 5.186 1.00 0.00 H new ATOM 576 N ASP A 40 0.906 -6.451 7.613 1.00 0.00 N ATOM 577 CA ASP A 40 0.143 -7.110 8.667 1.00 0.00 C ATOM 578 C ASP A 40 -0.511 -6.012 9.498 1.00 0.00 C ATOM 579 O ASP A 40 -1.723 -5.847 9.513 1.00 0.00 O ATOM 580 CB ASP A 40 1.109 -7.926 9.538 1.00 0.00 C ATOM 581 CG ASP A 40 0.452 -8.399 10.828 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.145 -9.495 10.798 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.575 -7.654 11.824 1.00 0.00 O ATOM 0 H ASP A 40 1.240 -5.532 7.904 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.614 -7.780 8.259 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.465 -8.789 8.975 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.982 -7.319 9.777 1.00 0.00 H new ATOM 588 N LYS A 41 0.342 -5.216 10.140 1.00 0.00 N ATOM 589 CA LYS A 41 0.055 -4.032 10.919 1.00 0.00 C ATOM 590 C LYS A 41 1.428 -3.445 11.260 1.00 0.00 C ATOM 591 O LYS A 41 2.458 -3.946 10.810 1.00 0.00 O ATOM 592 CB LYS A 41 -0.781 -4.369 12.177 1.00 0.00 C ATOM 593 CG LYS A 41 -2.260 -3.976 12.011 1.00 0.00 C ATOM 594 CD LYS A 41 -3.127 -4.429 13.197 1.00 0.00 C ATOM 595 CE LYS A 41 -3.464 -3.291 14.171 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.277 -2.811 14.901 1.00 0.00 N ATOM 0 H LYS A 41 1.343 -5.410 10.120 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.555 -3.313 10.372 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.711 -5.437 12.383 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.363 -3.850 13.039 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.335 -2.894 11.903 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.648 -4.416 11.092 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.054 -4.860 12.817 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.606 -5.219 13.738 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.908 -2.463 13.619 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.212 -3.636 14.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.553 -2.043 15.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.867 -3.594 15.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.572 -2.457 14.223 1.00 0.00 H new ATOM 610 N LYS A 42 1.423 -2.360 12.033 1.00 0.00 N ATOM 611 CA LYS A 42 2.580 -1.568 12.433 1.00 0.00 C ATOM 612 C LYS A 42 3.221 -0.913 11.210 1.00 0.00 C ATOM 613 O LYS A 42 3.058 0.286 11.020 1.00 0.00 O ATOM 614 CB LYS A 42 3.574 -2.377 13.289 1.00 0.00 C ATOM 615 CG LYS A 42 2.979 -2.704 14.667 1.00 0.00 C ATOM 616 CD LYS A 42 3.765 -3.795 15.414 1.00 0.00 C ATOM 617 CE LYS A 42 5.264 -3.513 15.598 1.00 0.00 C ATOM 618 NZ LYS A 42 5.529 -2.295 16.391 1.00 0.00 N ATOM 0 H LYS A 42 0.555 -1.989 12.420 1.00 0.00 H new ATOM 0 HA LYS A 42 2.240 -0.764 13.086 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.834 -3.301 12.773 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.497 -1.810 13.413 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.959 -1.798 15.273 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.946 -3.028 14.544 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.315 -3.936 16.397 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.652 -4.735 14.874 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.731 -4.367 16.087 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.732 -3.411 14.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.556 -2.156 16.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.109 -1.472 15.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.109 -2.398 17.337 1.00 0.00 H new ATOM 632 N SER A 43 3.908 -1.687 10.371 1.00 0.00 N ATOM 633 CA SER A 43 4.639 -1.190 9.212 1.00 0.00 C ATOM 634 C SER A 43 3.726 -0.345 8.319 1.00 0.00 C ATOM 635 O SER A 43 3.971 0.845 8.115 1.00 0.00 O ATOM 636 CB SER A 43 5.259 -2.382 8.473 1.00 0.00 C ATOM 637 OG SER A 43 5.956 -3.180 9.412 1.00 0.00 O ATOM 0 H SER A 43 3.972 -2.699 10.483 1.00 0.00 H new ATOM 0 HA SER A 43 5.447 -0.530 9.527 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.483 -2.968 7.981 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.938 -2.034 7.694 1.00 0.00 H new ATOM 0 HG SER A 43 6.357 -3.948 8.955 1.00 0.00 H new ATOM 643 N ALA A 44 2.621 -0.948 7.850 1.00 0.00 N ATOM 644 CA ALA A 44 1.547 -0.284 7.098 1.00 0.00 C ATOM 645 C ALA A 44 1.233 1.095 7.684 1.00 0.00 C ATOM 646 O ALA A 44 1.062 2.105 7.001 1.00 0.00 O ATOM 647 CB ALA A 44 0.302 -1.177 7.158 1.00 0.00 C ATOM 0 H ALA A 44 2.447 -1.943 7.989 1.00 0.00 H new ATOM 0 HA ALA A 44 1.864 -0.136 6.065 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.511 -0.705 6.606 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.528 -2.146 6.714 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.003 -1.315 8.197 1.00 0.00 H new ATOM 653 N HIS A 45 1.192 1.102 9.006 1.00 0.00 N ATOM 654 CA HIS A 45 0.697 2.164 9.859 1.00 0.00 C ATOM 655 C HIS A 45 1.808 3.086 10.354 1.00 0.00 C ATOM 656 O HIS A 45 1.558 3.956 11.195 1.00 0.00 O ATOM 657 CB HIS A 45 -0.055 1.507 11.013 1.00 0.00 C ATOM 658 CG HIS A 45 -1.542 1.564 10.803 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.414 2.154 11.680 1.00 0.00 N ATOM 660 CD2 HIS A 45 -2.233 1.262 9.654 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.611 2.183 11.085 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.561 1.660 9.846 1.00 0.00 N ATOM 0 H HIS A 45 1.529 0.306 9.548 1.00 0.00 H new ATOM 0 HA HIS A 45 0.030 2.811 9.290 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.260 0.468 11.110 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.201 2.007 11.947 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -2.192 2.505 12.612 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.826 0.802 8.766 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.507 2.577 11.542 1.00 0.00 H new ATOM 670 N LYS A 46 3.008 2.925 9.809 1.00 0.00 N ATOM 671 CA LYS A 46 4.191 3.684 10.175 1.00 0.00 C ATOM 672 C LYS A 46 4.674 4.389 8.921 1.00 0.00 C ATOM 673 O LYS A 46 4.648 5.614 8.842 1.00 0.00 O ATOM 674 CB LYS A 46 5.242 2.720 10.749 1.00 0.00 C ATOM 675 CG LYS A 46 6.592 3.386 11.048 1.00 0.00 C ATOM 676 CD LYS A 46 7.489 2.392 11.799 1.00 0.00 C ATOM 677 CE LYS A 46 8.939 2.888 11.920 1.00 0.00 C ATOM 678 NZ LYS A 46 9.727 2.612 10.700 1.00 0.00 N ATOM 0 H LYS A 46 3.187 2.239 9.076 1.00 0.00 H new ATOM 0 HA LYS A 46 3.987 4.430 10.943 1.00 0.00 H new ATOM 0 HB2 LYS A 46 4.854 2.278 11.667 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.398 1.904 10.043 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.071 3.697 10.120 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.443 4.285 11.647 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.082 2.221 12.796 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.478 1.433 11.281 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.939 3.960 12.116 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.415 2.408 12.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.414 3.378 10.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.232 1.710 10.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.089 2.554 9.881 1.00 0.00 H new ATOM 692 N ASP A 47 5.104 3.578 7.960 1.00 0.00 N ATOM 693 CA ASP A 47 5.810 3.988 6.761 1.00 0.00 C ATOM 694 C ASP A 47 5.202 3.267 5.561 1.00 0.00 C ATOM 695 O ASP A 47 4.705 3.903 4.634 1.00 0.00 O ATOM 696 CB ASP A 47 7.316 3.697 6.921 1.00 0.00 C ATOM 697 CG ASP A 47 7.668 2.423 7.687 1.00 0.00 C ATOM 698 OD1 ASP A 47 6.877 1.454 7.648 1.00 0.00 O ATOM 699 OD2 ASP A 47 8.705 2.466 8.384 1.00 0.00 O ATOM 0 H ASP A 47 4.960 2.569 8.002 1.00 0.00 H new ATOM 0 HA ASP A 47 5.706 5.061 6.597 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.763 3.637 5.929 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.779 4.543 7.429 1.00 0.00 H new ATOM 704 N ALA A 48 5.239 1.937 5.604 1.00 0.00 N ATOM 705 CA ALA A 48 4.885 1.023 4.534 1.00 0.00 C ATOM 706 C ALA A 48 3.644 1.434 3.739 1.00 0.00 C ATOM 707 O ALA A 48 3.685 1.375 2.509 1.00 0.00 O ATOM 708 CB ALA A 48 4.713 -0.369 5.128 1.00 0.00 C ATOM 0 H ALA A 48 5.537 1.442 6.445 1.00 0.00 H new ATOM 0 HA ALA A 48 5.698 1.041 3.808 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.446 -1.071 4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.647 -0.684 5.593 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.922 -0.349 5.878 1.00 0.00 H new ATOM 714 N CYS A 49 2.545 1.815 4.414 1.00 0.00 N ATOM 715 CA CYS A 49 1.364 2.326 3.729 1.00 0.00 C ATOM 716 C CYS A 49 1.241 3.846 3.917 1.00 0.00 C ATOM 717 O CYS A 49 1.398 4.579 2.942 1.00 0.00 O ATOM 718 CB CYS A 49 0.089 1.556 4.018 1.00 0.00 C ATOM 719 SG CYS A 49 0.078 -0.204 3.576 1.00 0.00 S ATOM 0 H CYS A 49 2.459 1.776 5.430 1.00 0.00 H new ATOM 0 HA CYS A 49 1.514 2.147 2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.124 1.640 5.084 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.730 2.044 3.489 1.00 0.00 H new ATOM 724 N LYS A 50 0.922 4.355 5.122 1.00 0.00 N ATOM 725 CA LYS A 50 0.659 5.782 5.345 1.00 0.00 C ATOM 726 C LYS A 50 1.881 6.715 5.194 1.00 0.00 C ATOM 727 O LYS A 50 2.261 7.396 6.146 1.00 0.00 O ATOM 728 CB LYS A 50 0.049 5.941 6.744 1.00 0.00 C ATOM 729 CG LYS A 50 1.014 5.375 7.799 1.00 0.00 C ATOM 730 CD LYS A 50 1.188 6.284 9.020 1.00 0.00 C ATOM 731 CE LYS A 50 -0.047 6.285 9.932 1.00 0.00 C ATOM 732 NZ LYS A 50 0.350 6.332 11.354 1.00 0.00 N ATOM 0 H LYS A 50 0.840 3.786 5.965 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.024 6.097 4.556 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.150 6.993 6.947 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.907 5.420 6.795 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.649 4.403 8.129 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.988 5.210 7.338 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.057 5.958 9.591 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.390 7.302 8.686 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.677 7.143 9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.643 5.391 9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.469 6.602 11.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.690 5.395 11.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.109 7.032 11.480 1.00 0.00 H new ATOM 746 N THR A 51 2.486 6.806 4.012 1.00 0.00 N ATOM 747 CA THR A 51 3.534 7.775 3.700 1.00 0.00 C ATOM 748 C THR A 51 3.529 8.023 2.195 1.00 0.00 C ATOM 749 O THR A 51 3.193 9.125 1.752 1.00 0.00 O ATOM 750 CB THR A 51 4.902 7.306 4.235 1.00 0.00 C ATOM 751 OG1 THR A 51 4.945 7.448 5.640 1.00 0.00 O ATOM 752 CG2 THR A 51 6.076 8.120 3.682 1.00 0.00 C ATOM 0 H THR A 51 2.257 6.195 3.228 1.00 0.00 H new ATOM 0 HA THR A 51 3.338 8.723 4.202 1.00 0.00 H new ATOM 0 HB THR A 51 5.002 6.268 3.917 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.035 7.563 5.985 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.010 7.740 4.097 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.100 8.033 2.596 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.955 9.167 3.959 1.00 0.00 H new ATOM 760 N CYS A 52 3.862 7.002 1.397 1.00 0.00 N ATOM 761 CA CYS A 52 3.732 7.109 -0.047 1.00 0.00 C ATOM 762 C CYS A 52 2.243 7.080 -0.395 1.00 0.00 C ATOM 763 O CYS A 52 1.693 6.034 -0.711 1.00 0.00 O ATOM 764 CB CYS A 52 4.481 6.022 -0.773 1.00 0.00 C ATOM 765 SG CYS A 52 4.214 6.294 -2.559 1.00 0.00 S ATOM 0 H CYS A 52 4.219 6.106 1.728 1.00 0.00 H new ATOM 0 HA CYS A 52 4.178 8.048 -0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.543 6.058 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.119 5.038 -0.474 1.00 0.00 H new ATOM 770 N HIS A 53 1.605 8.245 -0.303 1.00 0.00 N ATOM 771 CA HIS A 53 0.359 8.584 -0.977 1.00 0.00 C ATOM 772 C HIS A 53 0.382 10.078 -1.265 1.00 0.00 C ATOM 773 O HIS A 53 0.233 10.452 -2.421 1.00 0.00 O ATOM 774 CB HIS A 53 -0.899 8.148 -0.196 1.00 0.00 C ATOM 775 CG HIS A 53 -1.403 6.740 -0.483 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.433 6.090 0.165 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.967 5.889 -1.466 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.559 4.867 -0.388 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.666 4.687 -1.376 1.00 0.00 N ATOM 0 H HIS A 53 1.960 9.011 0.270 1.00 0.00 H new ATOM 0 HA HIS A 53 0.292 8.025 -1.910 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.687 8.227 0.870 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.702 8.852 -0.415 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.998 6.467 0.926 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -0.203 6.115 -2.195 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.283 4.128 -0.078 1.00 0.00 H new ATOM 787 N LYS A 54 0.627 10.913 -0.242 1.00 0.00 N ATOM 788 CA LYS A 54 0.665 12.374 -0.353 1.00 0.00 C ATOM 789 C LYS A 54 1.217 12.865 -1.697 1.00 0.00 C ATOM 790 O LYS A 54 0.522 13.530 -2.463 1.00 0.00 O ATOM 791 CB LYS A 54 1.522 12.975 0.770 1.00 0.00 C ATOM 792 CG LYS A 54 0.825 12.979 2.134 1.00 0.00 C ATOM 793 CD LYS A 54 1.642 13.869 3.087 1.00 0.00 C ATOM 794 CE LYS A 54 0.866 14.243 4.359 1.00 0.00 C ATOM 795 NZ LYS A 54 1.575 15.273 5.149 1.00 0.00 N ATOM 0 H LYS A 54 0.808 10.580 0.705 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.370 12.705 -0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.452 12.412 0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.790 13.998 0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.193 13.357 2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.754 11.965 2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.559 13.350 3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.936 14.779 2.565 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.124 14.610 4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.719 13.353 4.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.022 15.500 6.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.509 14.913 5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.693 16.131 4.574 1.00 0.00 H new ATOM 809 N SER A 55 2.487 12.557 -1.973 1.00 0.00 N ATOM 810 CA SER A 55 3.137 12.969 -3.208 1.00 0.00 C ATOM 811 C SER A 55 2.678 12.048 -4.343 1.00 0.00 C ATOM 812 O SER A 55 3.469 11.254 -4.850 1.00 0.00 O ATOM 813 CB SER A 55 4.662 12.979 -3.018 1.00 0.00 C ATOM 814 OG SER A 55 5.276 13.705 -4.064 1.00 0.00 O ATOM 0 H SER A 55 3.086 12.018 -1.347 1.00 0.00 H new ATOM 0 HA SER A 55 2.852 13.986 -3.476 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.914 13.427 -2.057 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.041 11.957 -3.002 1.00 0.00 H new ATOM 0 HG SER A 55 6.247 13.708 -3.934 1.00 0.00 H new ATOM 820 N ASN A 56 1.393 12.136 -4.703 1.00 0.00 N ATOM 821 CA ASN A 56 0.720 11.396 -5.772 1.00 0.00 C ATOM 822 C ASN A 56 -0.795 11.585 -5.664 1.00 0.00 C ATOM 823 O ASN A 56 -1.461 11.819 -6.667 1.00 0.00 O ATOM 824 CB ASN A 56 1.041 9.886 -5.758 1.00 0.00 C ATOM 825 CG ASN A 56 1.857 9.456 -6.978 1.00 0.00 C ATOM 826 OD1 ASN A 56 1.305 9.063 -7.999 1.00 0.00 O ATOM 827 ND2 ASN A 56 3.180 9.489 -6.881 1.00 0.00 N ATOM 0 H ASN A 56 0.754 12.769 -4.222 1.00 0.00 H new ATOM 0 HA ASN A 56 1.094 11.801 -6.712 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.593 9.642 -4.850 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.111 9.319 -5.727 1.00 0.00 H new ATOM 0 HD21 ASN A 56 3.757 9.184 -7.665 1.00 0.00 H new ATOM 0 HD22 ASN A 56 3.620 9.820 -6.022 1.00 0.00 H new ATOM 834 N ASN A 57 -1.340 11.432 -4.454 1.00 0.00 N ATOM 835 CA ASN A 57 -2.765 11.303 -4.181 1.00 0.00 C ATOM 836 C ASN A 57 -3.099 12.024 -2.871 1.00 0.00 C ATOM 837 O ASN A 57 -2.256 12.124 -1.982 1.00 0.00 O ATOM 838 CB ASN A 57 -3.114 9.810 -4.105 1.00 0.00 C ATOM 839 CG ASN A 57 -4.615 9.545 -4.031 1.00 0.00 C ATOM 840 OD1 ASN A 57 -5.429 10.462 -4.112 1.00 0.00 O ATOM 841 ND2 ASN A 57 -4.997 8.280 -3.880 1.00 0.00 N ATOM 0 H ASN A 57 -0.773 11.394 -3.607 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.355 11.761 -4.975 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.705 9.303 -4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.632 9.375 -3.230 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.989 8.050 -3.828 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -4.298 7.540 -3.816 1.00 0.00 H new ATOM 848 N GLY A 58 -4.322 12.547 -2.758 1.00 0.00 N ATOM 849 CA GLY A 58 -4.724 13.459 -1.695 1.00 0.00 C ATOM 850 C GLY A 58 -4.875 12.767 -0.337 1.00 0.00 C ATOM 851 O GLY A 58 -4.030 12.947 0.544 1.00 0.00 O ATOM 0 H GLY A 58 -5.072 12.342 -3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.986 14.257 -1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -5.670 13.928 -1.965 1.00 0.00 H new ATOM 855 N PRO A 59 -5.968 12.019 -0.114 1.00 0.00 N ATOM 856 CA PRO A 59 -6.240 11.408 1.174 1.00 0.00 C ATOM 857 C PRO A 59 -5.212 10.326 1.485 1.00 0.00 C ATOM 858 O PRO A 59 -5.312 9.192 1.026 1.00 0.00 O ATOM 859 CB PRO A 59 -7.660 10.852 1.101 1.00 0.00 C ATOM 860 CG PRO A 59 -7.899 10.667 -0.399 1.00 0.00 C ATOM 861 CD PRO A 59 -7.063 11.778 -1.039 1.00 0.00 C ATOM 0 HA PRO A 59 -6.164 12.132 1.985 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.749 9.909 1.640 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.383 11.540 1.540 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -7.580 9.681 -0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.955 10.764 -0.651 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.691 11.475 -2.018 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.657 12.680 -1.188 1.00 0.00 H new ATOM 869 N THR A 60 -4.236 10.680 2.317 1.00 0.00 N ATOM 870 CA THR A 60 -3.223 9.764 2.811 1.00 0.00 C ATOM 871 C THR A 60 -3.645 9.128 4.143 1.00 0.00 C ATOM 872 O THR A 60 -2.794 8.546 4.815 1.00 0.00 O ATOM 873 CB THR A 60 -1.893 10.527 2.923 1.00 0.00 C ATOM 874 OG1 THR A 60 -0.839 9.659 3.286 1.00 0.00 O ATOM 875 CG2 THR A 60 -1.967 11.671 3.943 1.00 0.00 C ATOM 0 H THR A 60 -4.129 11.631 2.671 1.00 0.00 H new ATOM 0 HA THR A 60 -3.098 8.936 2.113 1.00 0.00 H new ATOM 0 HB THR A 60 -1.699 10.951 1.938 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.136 9.069 4.010 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.005 12.181 3.988 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.739 12.379 3.641 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.210 11.267 4.926 1.00 0.00 H new ATOM 883 N LYS A 61 -4.914 9.261 4.559 1.00 0.00 N ATOM 884 CA LYS A 61 -5.397 8.734 5.828 1.00 0.00 C ATOM 885 C LYS A 61 -6.914 8.564 5.856 1.00 0.00 C ATOM 886 O LYS A 61 -7.626 9.320 5.201 1.00 0.00 O ATOM 887 CB LYS A 61 -4.843 9.515 7.027 1.00 0.00 C ATOM 888 CG LYS A 61 -5.349 10.947 7.026 1.00 0.00 C ATOM 889 CD LYS A 61 -4.716 11.724 8.191 1.00 0.00 C ATOM 890 CE LYS A 61 -5.332 13.125 8.318 1.00 0.00 C ATOM 891 NZ LYS A 61 -4.714 13.909 9.411 1.00 0.00 N ATOM 0 H LYS A 61 -5.631 9.741 4.016 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.997 7.725 5.923 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.138 9.022 7.954 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.753 9.511 6.996 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -5.103 11.429 6.080 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.435 10.959 7.117 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.861 11.174 9.121 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.641 11.809 8.035 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.212 13.660 7.376 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.403 13.034 8.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.160 14.847 9.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.851 13.413 10.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -3.696 14.019 9.227 1.00 0.00 H new ATOM 905 N CYS A 62 -7.374 7.568 6.627 1.00 0.00 N ATOM 906 CA CYS A 62 -8.608 7.603 7.415 1.00 0.00 C ATOM 907 C CYS A 62 -9.776 7.976 6.491 1.00 0.00 C ATOM 908 O CYS A 62 -10.347 9.061 6.567 1.00 0.00 O ATOM 909 CB CYS A 62 -8.422 8.514 8.626 1.00 0.00 C ATOM 910 SG CYS A 62 -7.927 7.677 10.179 1.00 0.00 S ATOM 0 H CYS A 62 -6.875 6.683 6.720 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.852 6.625 7.831 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.669 9.263 8.382 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.356 9.047 8.804 1.00 0.00 H new ATOM 915 N GLY A 63 -10.063 7.064 5.557 1.00 0.00 N ATOM 916 CA GLY A 63 -10.811 7.333 4.337 1.00 0.00 C ATOM 917 C GLY A 63 -9.914 7.001 3.146 1.00 0.00 C ATOM 918 O GLY A 63 -10.314 6.292 2.228 1.00 0.00 O ATOM 0 H GLY A 63 -9.770 6.090 5.637 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.720 6.732 4.308 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.119 8.378 4.302 1.00 0.00 H new ATOM 922 N GLY A 64 -8.668 7.483 3.191 1.00 0.00 N ATOM 923 CA GLY A 64 -7.678 7.311 2.132 1.00 0.00 C ATOM 924 C GLY A 64 -7.284 5.868 1.810 1.00 0.00 C ATOM 925 O GLY A 64 -6.662 5.633 0.777 1.00 0.00 O ATOM 0 H GLY A 64 -8.315 8.016 3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.063 7.773 1.223 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -6.778 7.859 2.411 1.00 0.00 H new ATOM 929 N CYS A 65 -7.595 4.914 2.693 1.00 0.00 N ATOM 930 CA CYS A 65 -7.316 3.496 2.488 1.00 0.00 C ATOM 931 C CYS A 65 -8.572 2.725 2.866 1.00 0.00 C ATOM 932 O CYS A 65 -9.276 2.202 2.006 1.00 0.00 O ATOM 933 CB CYS A 65 -6.112 3.066 3.297 1.00 0.00 C ATOM 934 SG CYS A 65 -4.636 3.797 2.552 1.00 0.00 S ATOM 0 H CYS A 65 -8.054 5.112 3.582 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.067 3.292 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.215 3.390 4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.032 1.979 3.310 1.00 0.00 H new ATOM 939 N HIS A 66 -8.871 2.695 4.163 1.00 0.00 N ATOM 940 CA HIS A 66 -10.083 2.084 4.674 1.00 0.00 C ATOM 941 C HIS A 66 -11.288 2.909 4.245 1.00 0.00 C ATOM 942 O HIS A 66 -11.428 4.058 4.664 1.00 0.00 O ATOM 943 CB HIS A 66 -10.023 2.001 6.198 1.00 0.00 C ATOM 944 CG HIS A 66 -8.750 1.371 6.681 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.376 0.061 6.508 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.738 2.021 7.327 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.171 -0.082 7.084 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.739 1.085 7.602 1.00 0.00 N ATOM 0 H HIS A 66 -8.274 3.096 4.886 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.175 1.076 4.271 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.113 3.003 6.619 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.873 1.424 6.563 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.911 -0.665 6.032 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.714 3.071 7.580 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.621 -1.010 7.127 1.00 0.00 H new ATOM 956 N ILE A 67 -12.175 2.306 3.455 1.00 0.00 N ATOM 957 CA ILE A 67 -13.493 2.858 3.198 1.00 0.00 C ATOM 958 C ILE A 67 -14.241 2.823 4.535 1.00 0.00 C ATOM 959 O ILE A 67 -14.554 1.741 5.031 1.00 0.00 O ATOM 960 CB ILE A 67 -14.203 2.035 2.105 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.393 2.047 0.793 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.614 2.592 1.860 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.831 0.939 -0.171 1.00 0.00 C ATOM 0 H ILE A 67 -11.995 1.422 2.978 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.448 3.882 2.826 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.280 1.003 2.449 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -13.508 3.015 0.306 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.334 1.929 1.021 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.108 2.004 1.086 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.192 2.537 2.782 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.544 3.631 1.537 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -13.231 0.989 -1.080 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.691 -0.032 0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.883 1.071 -0.423 1.00 0.00 H new ATOM 975 N LYS A 68 -14.483 3.988 5.136 1.00 0.00 N ATOM 976 CA LYS A 68 -15.143 4.122 6.422 1.00 0.00 C ATOM 977 C LYS A 68 -15.990 5.384 6.398 1.00 0.00 C ATOM 978 O LYS A 68 -17.108 5.352 6.959 1.00 0.00 O ATOM 979 CB LYS A 68 -14.090 4.167 7.547 1.00 0.00 C ATOM 980 CG LYS A 68 -14.594 4.820 8.852 1.00 0.00 C ATOM 981 CD LYS A 68 -14.253 6.325 8.937 1.00 0.00 C ATOM 982 CE LYS A 68 -15.424 7.245 9.337 1.00 0.00 C ATOM 983 NZ LYS A 68 -16.381 7.455 8.230 1.00 0.00 N ATOM 984 OXT LYS A 68 -15.455 6.449 6.013 1.00 0.00 O ATOM 0 H LYS A 68 -14.216 4.883 4.727 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.790 3.266 6.614 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -13.762 3.151 7.764 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.217 4.715 7.192 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -15.674 4.692 8.924 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -14.154 4.303 9.705 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -13.446 6.458 9.658 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -13.872 6.650 7.969 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -15.948 6.812 10.189 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -15.031 8.209 9.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -16.929 8.322 8.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -15.861 7.549 7.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -17.028 6.643 8.171 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.137 -6.836 -5.020 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.535 -9.486 -2.863 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.662 -8.922 -7.277 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.498 -4.143 -7.137 1.00 0.00 C HETATM 1003 CHD HEC A 69 2.866 -4.676 -2.551 1.00 0.00 C HETATM 1004 NA HEC A 69 4.540 -8.831 -5.058 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.197 -9.713 -4.073 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.628 -11.014 -4.502 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.269 -10.873 -5.710 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.181 -9.475 -6.081 1.00 0.00 C HETATM 1009 CMA HEC A 69 5.885 -12.008 -6.493 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.253 -12.304 -3.823 1.00 0.00 C HETATM 1011 CBA HEC A 69 2.751 -12.591 -3.953 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.304 -12.515 -5.415 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.598 -13.487 -6.144 1.00 0.00 O HETATM 1014 O2A HEC A 69 1.717 -11.476 -5.795 1.00 0.00 O HETATM 1015 NB HEC A 69 4.925 -6.581 -6.890 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.505 -7.573 -7.626 1.00 0.00 C HETATM 1017 C2B HEC A 69 5.967 -6.973 -8.861 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.574 -5.649 -8.852 1.00 0.00 C HETATM 1019 C4B HEC A 69 4.957 -5.395 -7.570 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.818 -7.643 -9.917 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.718 -4.651 -9.989 1.00 0.00 C HETATM 1022 CBB HEC A 69 4.818 -4.977 -11.185 1.00 0.00 C HETATM 1023 NC HEC A 69 3.777 -4.789 -4.860 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.013 -3.897 -5.857 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.622 -2.598 -5.369 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.307 -2.727 -4.038 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.280 -4.139 -3.760 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.505 -1.334 -6.164 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.228 -1.615 -3.004 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.930 -0.803 -3.018 1.00 0.00 C HETATM 1031 ND HEC A 69 3.325 -7.045 -3.057 1.00 0.00 N HETATM 1032 C1D HEC A 69 2.891 -6.027 -2.272 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.438 -6.585 -1.026 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.646 -7.944 -1.090 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.186 -8.226 -2.402 1.00 0.00 C HETATM 1036 CMD HEC A 69 1.873 -5.788 0.126 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.439 -8.935 0.036 1.00 0.00 C HETATM 1038 CBD HEC A 69 0.999 -9.421 0.173 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.750 -10.567 -0.795 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.810 -11.723 -0.325 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.570 -10.268 -1.993 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.618 -5.072 0.473 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 0.982 -5.254 -0.204 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.611 -6.462 0.941 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.472 -1.090 -6.604 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.770 -1.470 -6.957 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.188 -0.521 -5.511 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.767 -7.951 -9.478 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.296 -8.518 -10.304 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.005 -6.943 -10.731 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.659 -12.486 -5.893 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.115 -12.739 -6.741 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.326 -11.619 -7.411 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.811 -9.749 1.195 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.308 -8.603 -0.031 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.807 -0.330 -3.992 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.085 -1.464 -2.827 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.972 -0.036 -2.245 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.073 -5.963 -11.574 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.775 -4.971 -10.868 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 4.965 -4.230 -11.965 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.530 -13.580 -3.552 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.187 -11.873 -3.358 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.089 -9.795 -0.126 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.748 -8.474 0.974 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 4.821 -13.125 -4.260 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.525 -12.254 -2.769 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.502 -3.996 -1.781 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.523 -3.314 -7.845 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.186 -9.577 -7.973 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.279 -10.348 -2.247 1.00 0.00 H new HETATM 0 H2D HEC A 69 -0.138 -10.832 -2.368 1.00 0.00 H new HETATM 0 H2A HEC A 69 1.937 -11.301 -6.734 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.391 3.112 -2.542 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.768 4.356 -4.708 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.821 1.369 -0.778 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.036 1.867 -0.346 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.126 4.879 -4.197 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.421 2.884 -2.724 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.183 3.492 -3.684 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.556 3.114 -3.436 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.565 2.243 -2.370 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.207 2.126 -1.893 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.787 1.562 -1.801 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.783 3.662 -4.126 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.218 2.878 -5.364 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.503 3.485 -5.913 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.381 4.429 -6.723 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.581 3.035 -5.468 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.389 1.866 -0.850 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.497 1.280 -0.325 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.080 0.517 0.829 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.707 0.617 0.942 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.286 1.514 -0.114 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.015 -0.258 1.712 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.230 -0.275 1.761 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.147 -1.741 1.316 1.00 0.00 C HETATM 1098 NC HEC A 70 0.712 3.296 -2.337 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.458 2.673 -1.389 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.848 2.943 -1.650 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.892 3.878 -2.670 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.523 4.052 -3.135 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.992 2.238 -0.938 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.111 4.607 -3.234 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.480 3.922 -3.128 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.339 4.418 -4.148 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.205 5.009 -4.643 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.608 5.762 -5.806 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.977 5.666 -5.919 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.437 4.766 -4.888 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.320 6.393 -6.813 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.817 6.377 -6.955 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.808 5.680 -8.320 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.323 6.598 -9.423 1.00 0.00 C HETATM 1115 O1D HEC A 70 -2.934 7.785 -9.403 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.050 6.091 -10.303 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.961 7.119 -6.312 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.936 5.621 -7.273 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.266 6.896 -7.582 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.923 2.424 0.134 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.931 1.166 -1.125 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.943 2.618 -1.312 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.748 0.420 2.149 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.529 -1.016 1.121 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.448 -0.741 2.507 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.496 2.315 -1.458 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.254 0.949 -2.572 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.494 0.930 -0.963 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.794 5.358 -8.558 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.425 4.783 -8.275 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.719 3.746 -2.079 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.453 2.970 -3.658 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.243 4.562 -3.571 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.873 -2.103 1.446 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.429 -1.819 0.266 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.826 -2.343 1.920 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.435 2.907 -6.122 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.376 1.830 -5.109 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.844 6.446 -6.596 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.451 7.397 -7.072 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.608 3.678 -3.414 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.591 4.695 -4.415 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.895 5.457 -4.709 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.792 1.484 0.339 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.591 0.821 -0.235 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.520 4.730 -5.403 1.00 0.00 H new HETATM 0 H2D HEC A 70 -4.463 6.802 -10.836 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.329 3.539 -5.851 1.00 0.00 H new HETATM 1149 FE HEC A 71 -5.147 1.405 8.696 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.958 -1.925 9.566 1.00 0.00 C HETATM 1151 CHB HEC A 71 -7.191 2.079 11.370 1.00 0.00 C HETATM 1152 CHC HEC A 71 -5.004 4.791 7.911 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.443 0.748 5.682 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.941 0.279 10.195 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.712 -1.058 10.377 1.00 0.00 C HETATM 1156 C2A HEC A 71 -6.418 -1.440 11.583 1.00 0.00 C HETATM 1157 C3A HEC A 71 -7.052 -0.323 12.071 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.750 0.770 11.179 1.00 0.00 C HETATM 1159 CMA HEC A 71 -7.841 -0.244 13.357 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.494 -2.803 12.224 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.837 -3.503 11.979 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.704 -4.697 11.051 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.498 -5.640 11.241 1.00 0.00 O HETATM 1164 O2A HEC A 71 -6.834 -4.634 10.161 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.977 3.121 9.476 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.792 3.154 10.570 1.00 0.00 C HETATM 1167 C2B HEC A 71 -7.133 4.538 10.813 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.488 5.295 9.855 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.762 4.383 9.008 1.00 0.00 C HETATM 1170 CMB HEC A 71 -8.031 5.042 11.920 1.00 0.00 C HETATM 1171 CAB HEC A 71 -6.382 6.804 9.758 1.00 0.00 C HETATM 1172 CBB HEC A 71 -5.107 7.315 10.442 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.350 2.571 7.084 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.429 3.920 7.008 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.806 4.337 5.775 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.543 3.204 5.049 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.753 2.081 5.953 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.576 5.753 5.314 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.257 3.168 3.552 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.060 4.003 3.084 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.265 -0.271 7.827 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.646 -0.300 6.602 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.224 -1.662 6.385 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.628 -2.413 7.467 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.312 -1.525 8.381 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.503 -2.193 5.176 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.484 -3.915 7.595 1.00 0.00 C HETATM 1188 CBD HEC A 71 -3.725 -4.673 6.290 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.118 -6.109 6.548 1.00 0.00 C HETATM 1190 O1D HEC A 71 -3.225 -6.874 6.964 1.00 0.00 O HETATM 1191 O2D HEC A 71 -5.304 -6.403 6.300 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.114 -2.033 4.288 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.553 -1.672 5.061 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.319 -3.260 5.302 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.533 6.269 5.232 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.945 6.272 6.035 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.084 5.744 4.341 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -9.022 4.601 11.813 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -7.611 4.761 12.886 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -8.108 6.128 11.860 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -8.672 -0.949 13.318 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -7.193 -0.493 14.197 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -8.228 0.767 13.485 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -4.510 -4.177 5.719 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -2.822 -4.646 5.680 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.225 5.050 3.338 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.154 3.649 3.576 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.948 3.905 2.004 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -5.122 7.034 11.495 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.234 6.874 9.961 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.058 8.401 10.356 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -8.252 -3.831 12.932 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -8.543 -2.791 11.552 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.482 -4.145 7.958 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -4.186 -4.275 8.348 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.689 -3.427 11.836 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.332 -2.704 13.297 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.021 0.504 4.707 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.857 5.860 7.758 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.885 2.275 12.188 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.869 -2.967 9.873 1.00 0.00 H new HETATM 0 H2D HEC A 71 -5.698 -6.856 7.075 1.00 0.00 H new