USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=21 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 8 ASN : amide:sc= -1.6! C(o=-1.3!,f=-7.5!) USER MOD Set 1.2: A 71 HEC O2D : rot 152:sc= 0.313 USER MOD Single : A 1 ALA N :NH3+ 165:sc= 2.37 (180deg=2.27) USER MOD Single : A 5 THR OG1 : rot 160:sc= -0.0521 USER MOD Single : A 6 TYR OH : rot 67:sc= 1.38 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -129:sc= 1.21 (180deg=0.127) USER MOD Single : A 12 ASN : amide:sc= 0.0271 X(o=0.027,f=-0.039) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 176:sc= 1.25 (180deg=1.13) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0672 USER MOD Single : A 36 LYS NZ :NH3+ -118:sc= 0.889 (180deg=-1.05!) 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 -77:sc= 1.14 USER MOD Single : A 46 LYS NZ :NH3+ 148:sc= 1.2 (180deg=1.05) USER MOD Single : A 50 LYS NZ :NH3+ -138:sc= -0.053 (180deg=-6.03!) USER MOD Single : A 51 THR OG1 : rot 96:sc= 0.971 USER MOD Single : A 54 LYS NZ :NH3+ -151:sc= -0.133 (180deg=-1.16) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.076 K(o=0.076,f=-10!) USER MOD Single : A 57 ASN : amide:sc= -0.0723 K(o=-0.072,f=-3.1!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.166 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 180:sc= 0 USER MOD Single : A 69 HEC O2D : rot 177:sc= 0 USER MOD Single : A 70 HEC O2A : rot 180:sc= 0 USER MOD Single : A 70 HEC O2D : rot 177:sc= -0.0321 USER MOD Single : A 71 HEC O2A : rot -161:sc= 0.259 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.872 1.040 -7.551 1.00 0.00 N ATOM 2 CA ALA A 1 11.293 2.361 -7.239 1.00 0.00 C ATOM 3 C ALA A 1 9.829 2.369 -7.672 1.00 0.00 C ATOM 4 O ALA A 1 8.942 2.294 -6.835 1.00 0.00 O ATOM 5 CB ALA A 1 12.095 3.501 -7.879 1.00 0.00 C ATOM 0 H1 ALA A 1 12.909 1.095 -7.502 1.00 0.00 H new ATOM 0 H2 ALA A 1 11.530 0.340 -6.862 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.585 0.753 -8.508 1.00 0.00 H new ATOM 0 HA ALA A 1 11.344 2.534 -6.164 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.636 4.456 -7.625 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.119 3.480 -7.505 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.101 3.378 -8.962 1.00 0.00 H new ATOM 13 N ASP A 2 9.600 2.367 -8.988 1.00 0.00 N ATOM 14 CA ASP A 2 8.518 1.670 -9.663 1.00 0.00 C ATOM 15 C ASP A 2 7.912 0.498 -8.880 1.00 0.00 C ATOM 16 O ASP A 2 6.693 0.418 -8.763 1.00 0.00 O ATOM 17 CB ASP A 2 9.054 1.187 -11.023 1.00 0.00 C ATOM 18 CG ASP A 2 10.248 0.232 -10.927 1.00 0.00 C ATOM 19 OD1 ASP A 2 10.893 0.201 -9.848 1.00 0.00 O ATOM 20 OD2 ASP A 2 10.510 -0.433 -11.946 1.00 0.00 O ATOM 0 H ASP A 2 10.197 2.879 -9.638 1.00 0.00 H new ATOM 0 HA ASP A 2 7.694 2.376 -9.771 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.248 0.689 -11.562 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.345 2.055 -11.615 1.00 0.00 H new ATOM 25 N VAL A 3 8.742 -0.395 -8.347 1.00 0.00 N ATOM 26 CA VAL A 3 8.350 -1.380 -7.349 1.00 0.00 C ATOM 27 C VAL A 3 9.223 -1.163 -6.112 1.00 0.00 C ATOM 28 O VAL A 3 10.397 -0.804 -6.252 1.00 0.00 O ATOM 29 CB VAL A 3 8.491 -2.801 -7.926 1.00 0.00 C ATOM 30 CG1 VAL A 3 8.005 -3.858 -6.923 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.682 -2.950 -9.223 1.00 0.00 C ATOM 0 H VAL A 3 9.727 -0.453 -8.604 1.00 0.00 H new ATOM 0 HA VAL A 3 7.304 -1.263 -7.067 1.00 0.00 H new ATOM 0 HB VAL A 3 9.550 -2.957 -8.133 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.117 -4.851 -7.358 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.597 -3.793 -6.010 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.956 -3.681 -6.688 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.798 -3.962 -9.610 1.00 0.00 H new ATOM 0 HG22 VAL A 3 6.629 -2.758 -9.019 1.00 0.00 H new ATOM 0 HG23 VAL A 3 8.044 -2.235 -9.962 1.00 0.00 H new ATOM 41 N VAL A 4 8.663 -1.359 -4.915 1.00 0.00 N ATOM 42 CA VAL A 4 9.401 -1.398 -3.656 1.00 0.00 C ATOM 43 C VAL A 4 8.858 -2.570 -2.847 1.00 0.00 C ATOM 44 O VAL A 4 7.781 -3.096 -3.146 1.00 0.00 O ATOM 45 CB VAL A 4 9.262 -0.067 -2.894 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.871 -0.095 -1.479 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.949 1.068 -3.650 1.00 0.00 C ATOM 0 H VAL A 4 7.660 -1.498 -4.795 1.00 0.00 H new ATOM 0 HA VAL A 4 10.467 -1.535 -3.839 1.00 0.00 H new ATOM 0 HB VAL A 4 8.187 0.093 -2.812 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.735 0.877 -1.005 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.374 -0.862 -0.884 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.935 -0.320 -1.545 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.837 1.997 -3.092 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.009 0.839 -3.765 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.493 1.178 -4.634 1.00 0.00 H new ATOM 57 N THR A 5 9.599 -2.962 -1.808 1.00 0.00 N ATOM 58 CA THR A 5 9.032 -3.704 -0.711 1.00 0.00 C ATOM 59 C THR A 5 9.383 -3.080 0.635 1.00 0.00 C ATOM 60 O THR A 5 10.493 -2.594 0.832 1.00 0.00 O ATOM 61 CB THR A 5 9.479 -5.173 -0.780 1.00 0.00 C ATOM 62 OG1 THR A 5 8.981 -5.854 0.343 1.00 0.00 O ATOM 63 CG2 THR A 5 11.000 -5.357 -0.824 1.00 0.00 C ATOM 0 H THR A 5 10.597 -2.770 -1.716 1.00 0.00 H new ATOM 0 HA THR A 5 7.946 -3.667 -0.802 1.00 0.00 H new ATOM 0 HB THR A 5 9.082 -5.574 -1.713 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.974 -6.818 0.165 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.237 -6.420 -0.872 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.402 -4.856 -1.705 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.445 -4.926 0.073 1.00 0.00 H new ATOM 71 N TYR A 6 8.419 -3.143 1.557 1.00 0.00 N ATOM 72 CA TYR A 6 8.674 -3.001 2.978 1.00 0.00 C ATOM 73 C TYR A 6 9.150 -4.349 3.506 1.00 0.00 C ATOM 74 O TYR A 6 8.353 -5.280 3.604 1.00 0.00 O ATOM 75 CB TYR A 6 7.415 -2.579 3.731 1.00 0.00 C ATOM 76 CG TYR A 6 6.603 -1.497 3.065 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.111 -0.195 2.946 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.341 -1.811 2.538 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.352 0.785 2.288 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.552 -0.814 1.952 1.00 0.00 C ATOM 81 CZ TYR A 6 5.058 0.486 1.826 1.00 0.00 C ATOM 82 OH TYR A 6 4.394 1.373 1.039 1.00 0.00 O ATOM 0 H TYR A 6 7.436 -3.295 1.329 1.00 0.00 H new ATOM 0 HA TYR A 6 9.427 -2.228 3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.781 -3.455 3.867 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.703 -2.236 4.725 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.079 0.051 3.358 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.977 -2.827 2.585 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.763 1.772 2.136 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.558 -1.046 1.599 1.00 0.00 H new ATOM 0 HH TYR A 6 4.850 1.449 0.175 1.00 0.00 H new ATOM 92 N GLU A 7 10.431 -4.488 3.832 1.00 0.00 N ATOM 93 CA GLU A 7 10.947 -5.730 4.385 1.00 0.00 C ATOM 94 C GLU A 7 10.542 -5.934 5.855 1.00 0.00 C ATOM 95 O GLU A 7 11.370 -5.903 6.764 1.00 0.00 O ATOM 96 CB GLU A 7 12.452 -5.783 4.247 1.00 0.00 C ATOM 97 CG GLU A 7 12.953 -5.596 2.809 1.00 0.00 C ATOM 98 CD GLU A 7 14.469 -5.729 2.754 1.00 0.00 C ATOM 99 OE1 GLU A 7 14.937 -6.885 2.822 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.130 -4.673 2.668 1.00 0.00 O ATOM 0 H GLU A 7 11.130 -3.753 3.722 1.00 0.00 H new ATOM 0 HA GLU A 7 10.501 -6.543 3.812 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.892 -5.010 4.878 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.808 -6.742 4.623 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.492 -6.338 2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.654 -4.616 2.437 1.00 0.00 H new ATOM 107 N ASN A 8 9.263 -6.208 6.074 1.00 0.00 N ATOM 108 CA ASN A 8 8.733 -6.643 7.364 1.00 0.00 C ATOM 109 C ASN A 8 9.203 -8.052 7.633 1.00 0.00 C ATOM 110 O ASN A 8 9.358 -8.858 6.710 1.00 0.00 O ATOM 111 CB ASN A 8 7.202 -6.644 7.500 1.00 0.00 C ATOM 112 CG ASN A 8 6.451 -6.883 6.204 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.058 -8.006 5.869 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.231 -5.802 5.482 1.00 0.00 N ATOM 0 H ASN A 8 8.550 -6.134 5.348 1.00 0.00 H new ATOM 0 HA ASN A 8 9.105 -5.907 8.077 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.915 -7.413 8.217 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.887 -5.687 7.915 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.716 -5.871 4.604 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.576 -4.897 5.801 1.00 0.00 H new ATOM 121 N LYS A 9 9.340 -8.341 8.923 1.00 0.00 N ATOM 122 CA LYS A 9 9.790 -9.598 9.459 1.00 0.00 C ATOM 123 C LYS A 9 8.731 -10.676 9.222 1.00 0.00 C ATOM 124 O LYS A 9 9.083 -11.843 9.069 1.00 0.00 O ATOM 125 CB LYS A 9 10.070 -9.370 10.951 1.00 0.00 C ATOM 126 CG LYS A 9 10.805 -10.512 11.661 1.00 0.00 C ATOM 127 CD LYS A 9 10.767 -10.311 13.185 1.00 0.00 C ATOM 128 CE LYS A 9 11.320 -8.940 13.613 1.00 0.00 C ATOM 129 NZ LYS A 9 11.344 -8.777 15.081 1.00 0.00 N ATOM 0 H LYS A 9 9.126 -7.661 9.652 1.00 0.00 H new ATOM 0 HA LYS A 9 10.698 -9.948 8.968 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.659 -8.459 11.058 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.121 -9.199 11.460 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.344 -11.465 11.402 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.839 -10.555 11.319 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.740 -10.410 13.536 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.346 -11.099 13.667 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.330 -8.819 13.220 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.710 -8.151 13.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.724 -7.839 15.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.378 -8.865 15.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.947 -9.512 15.502 1.00 0.00 H new ATOM 143 N LYS A 10 7.451 -10.274 9.169 1.00 0.00 N ATOM 144 CA LYS A 10 6.357 -11.070 8.608 1.00 0.00 C ATOM 145 C LYS A 10 6.847 -11.865 7.399 1.00 0.00 C ATOM 146 O LYS A 10 6.931 -13.090 7.440 1.00 0.00 O ATOM 147 CB LYS A 10 5.217 -10.136 8.175 1.00 0.00 C ATOM 148 CG LYS A 10 4.138 -9.944 9.236 1.00 0.00 C ATOM 149 CD LYS A 10 3.265 -11.191 9.494 1.00 0.00 C ATOM 150 CE LYS A 10 2.856 -11.889 8.185 1.00 0.00 C ATOM 151 NZ LYS A 10 1.867 -12.973 8.359 1.00 0.00 N ATOM 0 H LYS A 10 7.146 -9.368 9.523 1.00 0.00 H new ATOM 0 HA LYS A 10 5.999 -11.765 9.368 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.636 -9.163 7.917 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.757 -10.535 7.271 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.614 -9.650 10.171 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.492 -9.120 8.934 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.812 -11.893 10.123 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.370 -10.900 10.044 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.446 -11.145 7.502 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.748 -12.299 7.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.207 -13.833 7.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.739 -13.167 9.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.958 -12.684 7.944 1.00 0.00 H new ATOM 165 N GLY A 11 7.161 -11.151 6.320 1.00 0.00 N ATOM 166 CA GLY A 11 7.816 -11.741 5.167 1.00 0.00 C ATOM 167 C GLY A 11 7.799 -10.820 3.961 1.00 0.00 C ATOM 168 O GLY A 11 7.568 -11.290 2.853 1.00 0.00 O ATOM 0 H GLY A 11 6.968 -10.154 6.226 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.848 -11.983 5.422 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.323 -12.679 4.912 1.00 0.00 H new ATOM 172 N ASN A 12 8.087 -9.537 4.199 1.00 0.00 N ATOM 173 CA ASN A 12 8.376 -8.526 3.191 1.00 0.00 C ATOM 174 C ASN A 12 7.151 -8.246 2.307 1.00 0.00 C ATOM 175 O ASN A 12 6.726 -9.088 1.523 1.00 0.00 O ATOM 176 CB ASN A 12 9.609 -8.888 2.352 1.00 0.00 C ATOM 177 CG ASN A 12 10.860 -9.316 3.133 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.783 -9.862 2.537 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.938 -9.117 4.451 1.00 0.00 N ATOM 0 H ASN A 12 8.125 -9.162 5.147 1.00 0.00 H new ATOM 0 HA ASN A 12 8.613 -7.604 3.721 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.336 -9.696 1.673 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.868 -8.027 1.735 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.766 -9.419 4.964 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.170 -8.663 4.945 1.00 0.00 H new ATOM 186 N VAL A 13 6.557 -7.061 2.428 1.00 0.00 N ATOM 187 CA VAL A 13 5.389 -6.672 1.643 1.00 0.00 C ATOM 188 C VAL A 13 5.854 -5.966 0.381 1.00 0.00 C ATOM 189 O VAL A 13 6.437 -4.883 0.483 1.00 0.00 O ATOM 190 CB VAL A 13 4.487 -5.737 2.458 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.461 -5.024 1.573 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.749 -6.533 3.529 1.00 0.00 C ATOM 0 H VAL A 13 6.874 -6.341 3.077 1.00 0.00 H new ATOM 0 HA VAL A 13 4.818 -7.563 1.380 1.00 0.00 H new ATOM 0 HB VAL A 13 5.127 -4.984 2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.841 -4.371 2.188 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.980 -4.429 0.821 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.830 -5.763 1.079 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.110 -5.863 4.105 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.137 -7.300 3.055 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.472 -7.005 4.194 1.00 0.00 H new ATOM 202 N THR A 14 5.573 -6.540 -0.788 1.00 0.00 N ATOM 203 CA THR A 14 5.810 -5.875 -2.061 1.00 0.00 C ATOM 204 C THR A 14 4.670 -4.895 -2.347 1.00 0.00 C ATOM 205 O THR A 14 3.516 -5.164 -2.012 1.00 0.00 O ATOM 206 CB THR A 14 5.944 -6.928 -3.169 1.00 0.00 C ATOM 207 OG1 THR A 14 6.905 -7.883 -2.768 1.00 0.00 O ATOM 208 CG2 THR A 14 6.399 -6.311 -4.496 1.00 0.00 C ATOM 0 H THR A 14 5.176 -7.476 -0.876 1.00 0.00 H new ATOM 0 HA THR A 14 6.739 -5.306 -2.022 1.00 0.00 H new ATOM 0 HB THR A 14 4.965 -7.382 -3.323 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.000 -8.564 -3.466 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.480 -7.092 -5.252 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.671 -5.567 -4.820 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.370 -5.834 -4.361 1.00 0.00 H new ATOM 216 N PHE A 15 4.988 -3.764 -2.978 1.00 0.00 N ATOM 217 CA PHE A 15 4.016 -2.840 -3.534 1.00 0.00 C ATOM 218 C PHE A 15 4.554 -2.278 -4.852 1.00 0.00 C ATOM 219 O PHE A 15 5.651 -1.717 -4.906 1.00 0.00 O ATOM 220 CB PHE A 15 3.660 -1.730 -2.533 1.00 0.00 C ATOM 221 CG PHE A 15 4.800 -0.851 -2.069 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.712 -1.348 -1.121 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.872 0.497 -2.473 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.682 -0.500 -0.574 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.816 1.358 -1.888 1.00 0.00 C ATOM 226 CZ PHE A 15 6.708 0.861 -0.923 1.00 0.00 C ATOM 0 H PHE A 15 5.953 -3.464 -3.117 1.00 0.00 H new ATOM 0 HA PHE A 15 3.087 -3.373 -3.738 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.900 -1.093 -2.985 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.207 -2.193 -1.656 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.664 -2.383 -0.815 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.201 0.869 -3.233 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.412 -0.893 0.118 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.856 2.397 -2.179 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.415 1.526 -0.449 1.00 0.00 H new ATOM 236 N ASP A 16 3.770 -2.440 -5.920 1.00 0.00 N ATOM 237 CA ASP A 16 4.011 -1.791 -7.193 1.00 0.00 C ATOM 238 C ASP A 16 3.654 -0.318 -7.051 1.00 0.00 C ATOM 239 O ASP A 16 2.481 0.045 -7.015 1.00 0.00 O ATOM 240 CB ASP A 16 3.167 -2.424 -8.295 1.00 0.00 C ATOM 241 CG ASP A 16 3.583 -3.850 -8.603 1.00 0.00 C ATOM 242 OD1 ASP A 16 3.272 -4.716 -7.759 1.00 0.00 O ATOM 243 OD2 ASP A 16 4.203 -4.034 -9.672 1.00 0.00 O ATOM 0 H ASP A 16 2.941 -3.035 -5.916 1.00 0.00 H new ATOM 0 HA ASP A 16 5.060 -1.906 -7.467 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.119 -2.412 -7.997 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.248 -1.822 -9.200 1.00 0.00 H new ATOM 248 N HIS A 17 4.663 0.534 -6.976 1.00 0.00 N ATOM 249 CA HIS A 17 4.512 1.962 -6.800 1.00 0.00 C ATOM 250 C HIS A 17 3.966 2.565 -8.100 1.00 0.00 C ATOM 251 O HIS A 17 2.861 3.108 -8.147 1.00 0.00 O ATOM 252 CB HIS A 17 5.903 2.483 -6.433 1.00 0.00 C ATOM 253 CG HIS A 17 5.991 3.951 -6.199 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.832 4.820 -6.854 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.256 4.662 -5.299 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.579 6.047 -6.372 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.631 5.996 -5.428 1.00 0.00 N ATOM 0 H HIS A 17 5.637 0.238 -7.038 1.00 0.00 H new ATOM 0 HA HIS A 17 3.805 2.234 -6.016 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.241 1.967 -5.534 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.595 2.217 -7.232 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.517 4.578 -7.570 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.521 4.265 -4.614 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.072 6.950 -6.700 1.00 0.00 H new ATOM 265 N LYS A 18 4.745 2.415 -9.175 1.00 0.00 N ATOM 266 CA LYS A 18 4.433 2.889 -10.512 1.00 0.00 C ATOM 267 C LYS A 18 3.054 2.394 -10.949 1.00 0.00 C ATOM 268 O LYS A 18 2.222 3.189 -11.369 1.00 0.00 O ATOM 269 CB LYS A 18 5.546 2.449 -11.472 1.00 0.00 C ATOM 270 CG LYS A 18 5.118 2.553 -12.933 1.00 0.00 C ATOM 271 CD LYS A 18 6.302 2.372 -13.882 1.00 0.00 C ATOM 272 CE LYS A 18 5.756 2.331 -15.317 1.00 0.00 C ATOM 273 NZ LYS A 18 6.823 2.226 -16.327 1.00 0.00 N ATOM 0 H LYS A 18 5.646 1.939 -9.128 1.00 0.00 H new ATOM 0 HA LYS A 18 4.388 3.978 -10.522 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.430 3.066 -11.309 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.830 1.420 -11.250 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.362 1.797 -13.146 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.656 3.524 -13.109 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.011 3.191 -13.767 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.838 1.451 -13.652 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.079 1.483 -15.420 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.171 3.231 -15.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.401 2.202 -17.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.456 3.048 -16.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.367 1.354 -16.168 1.00 0.00 H new ATOM 287 N ALA A 19 2.812 1.087 -10.863 1.00 0.00 N ATOM 288 CA ALA A 19 1.549 0.509 -11.303 1.00 0.00 C ATOM 289 C ALA A 19 0.365 1.227 -10.665 1.00 0.00 C ATOM 290 O ALA A 19 -0.496 1.748 -11.369 1.00 0.00 O ATOM 291 CB ALA A 19 1.482 -0.959 -10.923 1.00 0.00 C ATOM 0 H ALA A 19 3.477 0.409 -10.491 1.00 0.00 H new ATOM 0 HA ALA A 19 1.498 0.620 -12.386 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.533 -1.379 -11.258 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.304 -1.496 -11.398 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.561 -1.059 -9.840 1.00 0.00 H new ATOM 297 N HIS A 20 0.327 1.267 -9.328 1.00 0.00 N ATOM 298 CA HIS A 20 -0.734 1.966 -8.620 1.00 0.00 C ATOM 299 C HIS A 20 -0.778 3.412 -9.112 1.00 0.00 C ATOM 300 O HIS A 20 -1.853 3.977 -9.290 1.00 0.00 O ATOM 301 CB HIS A 20 -0.511 1.903 -7.103 1.00 0.00 C ATOM 302 CG HIS A 20 -0.886 0.594 -6.439 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.081 -0.513 -6.340 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.989 0.357 -5.656 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.687 -1.393 -5.525 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.856 -0.913 -5.079 1.00 0.00 N ATOM 0 H HIS A 20 1.019 0.824 -8.723 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.691 1.486 -8.823 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.541 2.104 -6.900 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.085 2.704 -6.636 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.818 -0.645 -6.803 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.818 1.034 -5.510 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.285 -2.361 -5.264 1.00 0.00 H new ATOM 314 N ALA A 21 0.388 4.010 -9.363 1.00 0.00 N ATOM 315 CA ALA A 21 0.452 5.391 -9.831 1.00 0.00 C ATOM 316 C ALA A 21 -0.314 5.570 -11.143 1.00 0.00 C ATOM 317 O ALA A 21 -1.191 6.409 -11.239 1.00 0.00 O ATOM 318 CB ALA A 21 1.899 5.877 -9.950 1.00 0.00 C ATOM 0 H ALA A 21 1.296 3.560 -9.250 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.036 6.015 -9.082 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.909 6.909 -10.301 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.383 5.821 -8.975 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.437 5.248 -10.659 1.00 0.00 H new ATOM 324 N GLU A 22 -0.010 4.775 -12.159 1.00 0.00 N ATOM 325 CA GLU A 22 -0.604 4.919 -13.484 1.00 0.00 C ATOM 326 C GLU A 22 -2.068 4.474 -13.484 1.00 0.00 C ATOM 327 O GLU A 22 -2.917 5.140 -14.071 1.00 0.00 O ATOM 328 CB GLU A 22 0.253 4.255 -14.572 1.00 0.00 C ATOM 329 CG GLU A 22 0.551 2.763 -14.384 1.00 0.00 C ATOM 330 CD GLU A 22 1.589 2.296 -15.396 1.00 0.00 C ATOM 331 OE1 GLU A 22 1.171 1.904 -16.505 1.00 0.00 O ATOM 332 OE2 GLU A 22 2.791 2.359 -15.054 1.00 0.00 O ATOM 0 H GLU A 22 0.659 4.008 -12.089 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.615 5.978 -13.741 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.249 4.386 -15.531 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.202 4.788 -14.634 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.914 2.583 -13.372 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.366 2.185 -14.501 1.00 0.00 H new ATOM 339 N LYS A 23 -2.373 3.365 -12.806 1.00 0.00 N ATOM 340 CA LYS A 23 -3.729 2.905 -12.582 1.00 0.00 C ATOM 341 C LYS A 23 -4.595 3.993 -11.937 1.00 0.00 C ATOM 342 O LYS A 23 -5.721 4.217 -12.377 1.00 0.00 O ATOM 343 CB LYS A 23 -3.662 1.667 -11.682 1.00 0.00 C ATOM 344 CG LYS A 23 -2.934 0.493 -12.356 1.00 0.00 C ATOM 345 CD LYS A 23 -3.871 -0.241 -13.306 1.00 0.00 C ATOM 346 CE LYS A 23 -3.217 -1.529 -13.826 1.00 0.00 C ATOM 347 NZ LYS A 23 -4.220 -2.467 -14.368 1.00 0.00 N ATOM 0 H LYS A 23 -1.666 2.757 -12.393 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.193 2.660 -13.537 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.152 1.923 -10.754 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.673 1.359 -11.415 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.067 0.862 -12.904 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.563 -0.196 -11.597 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.802 -0.482 -12.793 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.127 0.407 -14.144 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.492 -1.282 -14.602 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.667 -2.011 -13.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.738 -3.296 -14.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.856 -2.774 -13.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.773 -1.993 -15.110 1.00 0.00 H new ATOM 361 N LEU A 24 -4.098 4.617 -10.864 1.00 0.00 N ATOM 362 CA LEU A 24 -4.891 5.506 -10.024 1.00 0.00 C ATOM 363 C LEU A 24 -4.668 6.971 -10.400 1.00 0.00 C ATOM 364 O LEU A 24 -5.622 7.670 -10.731 1.00 0.00 O ATOM 365 CB LEU A 24 -4.560 5.264 -8.548 1.00 0.00 C ATOM 366 CG LEU A 24 -4.725 3.798 -8.109 1.00 0.00 C ATOM 367 CD1 LEU A 24 -4.069 3.632 -6.738 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.201 3.389 -8.067 1.00 0.00 C ATOM 0 H LEU A 24 -3.131 4.516 -10.557 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.945 5.284 -10.188 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.533 5.577 -8.359 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.203 5.893 -7.933 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.241 3.144 -8.834 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.174 2.599 -6.407 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.011 3.885 -6.808 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.553 4.294 -6.020 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.281 2.348 -7.753 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.734 4.024 -7.359 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.639 3.504 -9.059 1.00 0.00 H new ATOM 380 N GLY A 25 -3.421 7.446 -10.336 1.00 0.00 N ATOM 381 CA GLY A 25 -3.055 8.810 -10.654 1.00 0.00 C ATOM 382 C GLY A 25 -1.784 9.140 -9.888 1.00 0.00 C ATOM 383 O GLY A 25 -0.683 9.002 -10.416 1.00 0.00 O ATOM 0 H GLY A 25 -2.627 6.872 -10.054 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.895 8.923 -11.726 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.857 9.495 -10.378 1.00 0.00 H new ATOM 387 N CYS A 26 -1.938 9.565 -8.634 1.00 0.00 N ATOM 388 CA CYS A 26 -0.827 9.976 -7.766 1.00 0.00 C ATOM 389 C CYS A 26 -1.397 10.399 -6.417 1.00 0.00 C ATOM 390 O CYS A 26 -1.065 9.863 -5.355 1.00 0.00 O ATOM 391 CB CYS A 26 -0.052 11.132 -8.391 1.00 0.00 C ATOM 392 SG CYS A 26 1.679 11.104 -7.881 1.00 0.00 S ATOM 0 H CYS A 26 -2.850 9.636 -8.183 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.139 9.141 -7.638 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.115 11.071 -9.477 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.506 12.079 -8.098 1.00 0.00 H new ATOM 397 N ASP A 27 -2.329 11.337 -6.545 1.00 0.00 N ATOM 398 CA ASP A 27 -3.291 11.841 -5.581 1.00 0.00 C ATOM 399 C ASP A 27 -3.732 10.756 -4.607 1.00 0.00 C ATOM 400 O ASP A 27 -3.765 10.967 -3.399 1.00 0.00 O ATOM 401 CB ASP A 27 -4.507 12.351 -6.380 1.00 0.00 C ATOM 402 CG ASP A 27 -5.138 11.312 -7.321 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.398 10.390 -7.758 1.00 0.00 O ATOM 404 OD2 ASP A 27 -6.347 11.456 -7.583 1.00 0.00 O ATOM 0 H ASP A 27 -2.438 11.818 -7.438 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.837 12.636 -4.989 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.267 12.695 -5.679 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.201 13.216 -6.968 1.00 0.00 H new ATOM 409 N ALA A 28 -4.059 9.596 -5.173 1.00 0.00 N ATOM 410 CA ALA A 28 -4.550 8.408 -4.505 1.00 0.00 C ATOM 411 C ALA A 28 -3.766 8.074 -3.235 1.00 0.00 C ATOM 412 O ALA A 28 -4.343 7.551 -2.285 1.00 0.00 O ATOM 413 CB ALA A 28 -4.488 7.259 -5.506 1.00 0.00 C ATOM 0 H ALA A 28 -3.980 9.459 -6.181 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.574 8.582 -4.175 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.852 6.346 -5.035 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.110 7.495 -6.369 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.458 7.114 -5.830 1.00 0.00 H new ATOM 419 N CYS A 29 -2.461 8.362 -3.233 1.00 0.00 N ATOM 420 CA CYS A 29 -1.607 8.206 -2.062 1.00 0.00 C ATOM 421 C CYS A 29 -0.971 9.547 -1.696 1.00 0.00 C ATOM 422 O CYS A 29 -0.966 9.955 -0.535 1.00 0.00 O ATOM 423 CB CYS A 29 -0.548 7.175 -2.347 1.00 0.00 C ATOM 424 SG CYS A 29 -1.293 5.612 -2.914 1.00 0.00 S ATOM 0 H CYS A 29 -1.968 8.713 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.206 7.870 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.137 7.552 -3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.041 6.996 -1.448 1.00 0.00 H new ATOM 429 N HIS A 30 -0.395 10.234 -2.682 1.00 0.00 N ATOM 430 CA HIS A 30 0.359 11.449 -2.454 1.00 0.00 C ATOM 431 C HIS A 30 -0.564 12.646 -2.544 1.00 0.00 C ATOM 432 O HIS A 30 -0.587 13.341 -3.560 1.00 0.00 O ATOM 433 CB HIS A 30 1.485 11.557 -3.471 1.00 0.00 C ATOM 434 CG HIS A 30 2.541 10.529 -3.225 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.522 10.583 -2.267 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.820 9.481 -4.038 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.384 9.575 -2.514 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.993 8.889 -3.591 1.00 0.00 N ATOM 0 H HIS A 30 -0.443 9.956 -3.662 1.00 0.00 H new ATOM 0 HA HIS A 30 0.798 11.424 -1.457 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.082 11.434 -4.476 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.926 12.553 -3.424 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.587 11.261 -1.508 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.232 9.162 -4.886 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.263 9.355 -1.926 1.00 0.00 H new ATOM 446 N GLU A 31 -1.286 12.898 -1.456 1.00 0.00 N ATOM 447 CA GLU A 31 -2.143 14.061 -1.354 1.00 0.00 C ATOM 448 C GLU A 31 -1.382 15.332 -1.708 1.00 0.00 C ATOM 449 O GLU A 31 -0.339 15.652 -1.137 1.00 0.00 O ATOM 450 CB GLU A 31 -2.782 14.150 0.029 1.00 0.00 C ATOM 451 CG GLU A 31 -4.026 13.266 -0.001 1.00 0.00 C ATOM 452 CD GLU A 31 -4.616 13.050 1.390 1.00 0.00 C ATOM 453 OE1 GLU A 31 -4.374 13.926 2.250 1.00 0.00 O ATOM 454 OE2 GLU A 31 -5.310 12.027 1.563 1.00 0.00 O ATOM 0 H GLU A 31 -1.290 12.302 -0.628 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.950 13.953 -2.078 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.087 13.813 0.798 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.046 15.180 0.267 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.778 13.722 -0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.773 12.301 -0.440 1.00 0.00 H new ATOM 461 N GLY A 32 -1.922 16.038 -2.696 1.00 0.00 N ATOM 462 CA GLY A 32 -1.358 17.271 -3.219 1.00 0.00 C ATOM 463 C GLY A 32 -0.097 17.036 -4.054 1.00 0.00 C ATOM 464 O GLY A 32 -0.065 17.394 -5.229 1.00 0.00 O ATOM 0 H GLY A 32 -2.784 15.760 -3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.105 17.777 -3.831 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.121 17.938 -2.390 1.00 0.00 H new ATOM 468 N THR A 33 0.961 16.492 -3.448 1.00 0.00 N ATOM 469 CA THR A 33 2.272 16.354 -4.071 1.00 0.00 C ATOM 470 C THR A 33 3.102 15.332 -3.277 1.00 0.00 C ATOM 471 O THR A 33 2.921 15.233 -2.064 1.00 0.00 O ATOM 472 CB THR A 33 2.945 17.739 -4.146 1.00 0.00 C ATOM 473 OG1 THR A 33 4.186 17.656 -4.810 1.00 0.00 O ATOM 474 CG2 THR A 33 3.161 18.374 -2.766 1.00 0.00 C ATOM 0 H THR A 33 0.926 16.130 -2.495 1.00 0.00 H new ATOM 0 HA THR A 33 2.184 15.980 -5.091 1.00 0.00 H new ATOM 0 HB THR A 33 2.260 18.376 -4.705 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.596 18.545 -4.849 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.638 19.347 -2.884 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.199 18.499 -2.269 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.799 17.727 -2.164 1.00 0.00 H new ATOM 482 N PRO A 34 3.969 14.531 -3.920 1.00 0.00 N ATOM 483 CA PRO A 34 4.737 13.502 -3.240 1.00 0.00 C ATOM 484 C PRO A 34 5.984 14.054 -2.546 1.00 0.00 C ATOM 485 O PRO A 34 6.571 15.042 -2.982 1.00 0.00 O ATOM 486 CB PRO A 34 5.129 12.499 -4.323 1.00 0.00 C ATOM 487 CG PRO A 34 5.268 13.388 -5.543 1.00 0.00 C ATOM 488 CD PRO A 34 4.158 14.425 -5.358 1.00 0.00 C ATOM 0 HA PRO A 34 4.142 13.050 -2.447 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.060 11.985 -4.085 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.368 11.731 -4.463 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.251 13.856 -5.588 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.141 12.824 -6.467 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.441 15.385 -5.790 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.239 14.111 -5.854 1.00 0.00 H new ATOM 496 N ALA A 35 6.417 13.357 -1.493 1.00 0.00 N ATOM 497 CA ALA A 35 7.665 13.595 -0.784 1.00 0.00 C ATOM 498 C ALA A 35 7.970 12.315 -0.005 1.00 0.00 C ATOM 499 O ALA A 35 8.006 12.319 1.222 1.00 0.00 O ATOM 500 CB ALA A 35 7.518 14.814 0.133 1.00 0.00 C ATOM 0 H ALA A 35 5.883 12.582 -1.100 1.00 0.00 H new ATOM 0 HA ALA A 35 8.489 13.819 -1.462 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.456 14.987 0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.271 15.691 -0.465 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.723 14.632 0.856 1.00 0.00 H new ATOM 506 N LYS A 36 8.115 11.204 -0.741 1.00 0.00 N ATOM 507 CA LYS A 36 7.878 9.850 -0.267 1.00 0.00 C ATOM 508 C LYS A 36 6.600 9.709 0.558 1.00 0.00 C ATOM 509 O LYS A 36 5.746 10.596 0.521 1.00 0.00 O ATOM 510 CB LYS A 36 9.139 9.258 0.366 1.00 0.00 C ATOM 511 CG LYS A 36 9.625 9.914 1.663 1.00 0.00 C ATOM 512 CD LYS A 36 10.645 9.002 2.359 1.00 0.00 C ATOM 513 CE LYS A 36 11.679 8.402 1.394 1.00 0.00 C ATOM 514 NZ LYS A 36 12.411 9.425 0.623 1.00 0.00 N ATOM 0 H LYS A 36 8.411 11.234 -1.717 1.00 0.00 H new ATOM 0 HA LYS A 36 7.670 9.225 -1.135 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.957 8.202 0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.945 9.310 -0.366 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.078 10.881 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.780 10.101 2.325 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.165 9.571 3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.115 8.193 2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.392 7.803 1.961 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.174 7.727 0.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.221 9.297 -0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.097 10.372 0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 13.431 9.328 0.799 1.00 0.00 H new ATOM 528 N ILE A 37 6.450 8.578 1.253 1.00 0.00 N ATOM 529 CA ILE A 37 5.589 8.501 2.418 1.00 0.00 C ATOM 530 C ILE A 37 6.473 7.889 3.513 1.00 0.00 C ATOM 531 O ILE A 37 7.534 8.438 3.801 1.00 0.00 O ATOM 532 CB ILE A 37 4.291 7.715 2.120 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.597 8.061 0.803 1.00 0.00 C ATOM 534 CG2 ILE A 37 3.275 7.881 3.265 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.738 9.330 0.799 1.00 0.00 C ATOM 0 H ILE A 37 6.920 7.703 1.021 1.00 0.00 H new ATOM 0 HA ILE A 37 5.213 9.473 2.739 1.00 0.00 H new ATOM 0 HB ILE A 37 4.628 6.682 2.029 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.360 8.162 0.031 1.00 0.00 H new ATOM 0 HG13 ILE A 37 2.965 7.220 0.518 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.370 7.319 3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.707 7.505 4.192 1.00 0.00 H new ATOM 0 HG23 ILE A 37 3.027 8.936 3.381 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.299 9.469 -0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.943 9.234 1.539 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.360 10.191 1.044 1.00 0.00 H new ATOM 547 N ALA A 38 6.064 6.747 4.066 1.00 0.00 N ATOM 548 CA ALA A 38 6.694 5.978 5.133 1.00 0.00 C ATOM 549 C ALA A 38 5.623 5.037 5.681 1.00 0.00 C ATOM 550 O ALA A 38 5.159 5.201 6.806 1.00 0.00 O ATOM 551 CB ALA A 38 7.199 6.893 6.250 1.00 0.00 C ATOM 0 H ALA A 38 5.205 6.298 3.748 1.00 0.00 H new ATOM 0 HA ALA A 38 7.556 5.431 4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.664 6.291 7.031 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.932 7.591 5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.362 7.450 6.671 1.00 0.00 H new ATOM 557 N ILE A 39 5.168 4.098 4.853 1.00 0.00 N ATOM 558 CA ILE A 39 4.107 3.185 5.243 1.00 0.00 C ATOM 559 C ILE A 39 4.727 1.940 5.837 1.00 0.00 C ATOM 560 O ILE A 39 5.389 1.168 5.150 1.00 0.00 O ATOM 561 CB ILE A 39 3.228 2.853 4.041 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.579 4.128 3.493 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.179 1.791 4.397 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.891 5.002 4.545 1.00 0.00 C ATOM 0 H ILE A 39 5.521 3.953 3.907 1.00 0.00 H new ATOM 0 HA ILE A 39 3.469 3.652 5.994 1.00 0.00 H new ATOM 0 HB ILE A 39 3.856 2.430 3.257 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.344 4.721 2.992 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.845 3.849 2.737 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.568 1.575 3.521 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.680 0.880 4.723 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.543 2.163 5.200 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.461 5.881 4.064 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.100 4.431 5.031 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.621 5.317 5.290 1.00 0.00 H new ATOM 576 N ASP A 40 4.450 1.755 7.118 1.00 0.00 N ATOM 577 CA ASP A 40 4.783 0.578 7.883 1.00 0.00 C ATOM 578 C ASP A 40 3.577 0.168 8.716 1.00 0.00 C ATOM 579 O ASP A 40 2.482 0.736 8.595 1.00 0.00 O ATOM 580 CB ASP A 40 6.016 0.832 8.761 1.00 0.00 C ATOM 581 CG ASP A 40 5.759 1.767 9.941 1.00 0.00 C ATOM 582 OD1 ASP A 40 4.833 2.600 9.831 1.00 0.00 O ATOM 583 OD2 ASP A 40 6.493 1.620 10.943 1.00 0.00 O ATOM 0 H ASP A 40 3.964 2.459 7.673 1.00 0.00 H new ATOM 0 HA ASP A 40 5.035 -0.239 7.207 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.382 -0.122 9.140 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.808 1.254 8.143 1.00 0.00 H new ATOM 588 N LYS A 41 3.811 -0.869 9.522 1.00 0.00 N ATOM 589 CA LYS A 41 3.035 -1.338 10.637 1.00 0.00 C ATOM 590 C LYS A 41 2.123 -0.240 11.164 1.00 0.00 C ATOM 591 O LYS A 41 2.534 0.866 11.502 1.00 0.00 O ATOM 592 CB LYS A 41 3.976 -1.888 11.714 1.00 0.00 C ATOM 593 CG LYS A 41 5.168 -0.953 11.945 1.00 0.00 C ATOM 594 CD LYS A 41 6.042 -1.321 13.142 1.00 0.00 C ATOM 595 CE LYS A 41 7.165 -0.272 13.189 1.00 0.00 C ATOM 596 NZ LYS A 41 8.134 -0.522 14.268 1.00 0.00 N ATOM 0 H LYS A 41 4.637 -1.451 9.383 1.00 0.00 H new ATOM 0 HA LYS A 41 2.382 -2.149 10.315 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.427 -2.018 12.647 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.336 -2.873 11.416 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.787 -0.947 11.048 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.795 0.062 12.082 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.462 -1.313 14.065 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.451 -2.325 13.032 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.688 -0.263 12.232 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.727 0.717 13.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.868 0.215 14.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.644 -0.504 15.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.575 -1.453 14.129 1.00 0.00 H new ATOM 610 N LYS A 42 0.847 -0.587 11.200 1.00 0.00 N ATOM 611 CA LYS A 42 -0.264 0.266 11.533 1.00 0.00 C ATOM 612 C LYS A 42 -0.738 1.047 10.307 1.00 0.00 C ATOM 613 O LYS A 42 -1.833 0.767 9.821 1.00 0.00 O ATOM 614 CB LYS A 42 0.052 1.153 12.744 1.00 0.00 C ATOM 615 CG LYS A 42 -1.236 1.394 13.514 1.00 0.00 C ATOM 616 CD LYS A 42 -0.952 2.375 14.659 1.00 0.00 C ATOM 617 CE LYS A 42 -2.224 2.714 15.448 1.00 0.00 C ATOM 618 NZ LYS A 42 -1.950 3.669 16.544 1.00 0.00 N ATOM 0 H LYS A 42 0.548 -1.537 10.981 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.103 -0.358 11.839 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.791 0.671 13.384 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.481 2.100 12.418 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.001 1.798 12.852 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.621 0.454 13.909 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.211 1.943 15.332 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.520 3.291 14.255 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.968 3.138 14.774 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.651 1.800 15.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.833 3.874 17.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.258 3.254 17.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.566 4.551 16.148 1.00 0.00 H new ATOM 632 N SER A 43 0.047 2.004 9.799 1.00 0.00 N ATOM 633 CA SER A 43 -0.430 2.909 8.754 1.00 0.00 C ATOM 634 C SER A 43 -0.903 2.095 7.551 1.00 0.00 C ATOM 635 O SER A 43 -2.040 2.224 7.095 1.00 0.00 O ATOM 636 CB SER A 43 0.648 3.941 8.386 1.00 0.00 C ATOM 637 OG SER A 43 0.192 5.227 8.748 1.00 0.00 O ATOM 0 H SER A 43 1.009 2.169 10.094 1.00 0.00 H new ATOM 0 HA SER A 43 -1.282 3.479 9.125 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.580 3.713 8.902 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.858 3.902 7.317 1.00 0.00 H new ATOM 0 HG SER A 43 -0.460 5.541 8.087 1.00 0.00 H new ATOM 643 N ALA A 44 -0.043 1.162 7.142 1.00 0.00 N ATOM 644 CA ALA A 44 -0.343 0.012 6.304 1.00 0.00 C ATOM 645 C ALA A 44 -1.806 -0.426 6.318 1.00 0.00 C ATOM 646 O ALA A 44 -2.476 -0.479 5.284 1.00 0.00 O ATOM 647 CB ALA A 44 0.497 -1.123 6.862 1.00 0.00 C ATOM 0 H ALA A 44 0.942 1.196 7.406 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.127 0.277 5.269 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.322 -2.026 6.278 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.552 -0.855 6.809 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.221 -1.304 7.901 1.00 0.00 H new ATOM 653 N HIS A 45 -2.266 -0.809 7.506 1.00 0.00 N ATOM 654 CA HIS A 45 -3.554 -1.432 7.719 1.00 0.00 C ATOM 655 C HIS A 45 -4.640 -0.375 7.978 1.00 0.00 C ATOM 656 O HIS A 45 -5.824 -0.700 7.934 1.00 0.00 O ATOM 657 CB HIS A 45 -3.444 -2.378 8.922 1.00 0.00 C ATOM 658 CG HIS A 45 -2.525 -3.585 8.843 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.375 -4.450 9.901 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.769 -4.081 7.797 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.576 -5.447 9.502 1.00 0.00 C ATOM 662 NE2 HIS A 45 -1.197 -5.298 8.225 1.00 0.00 N ATOM 0 H HIS A 45 -1.732 -0.688 8.367 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.838 -1.988 6.826 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.128 -1.782 9.778 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -4.447 -2.745 9.142 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -2.797 -4.350 10.824 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.640 -3.621 6.829 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.274 -6.271 10.132 1.00 0.00 H new ATOM 670 N LYS A 46 -4.249 0.861 8.297 1.00 0.00 N ATOM 671 CA LYS A 46 -5.131 1.925 8.751 1.00 0.00 C ATOM 672 C LYS A 46 -5.485 2.841 7.575 1.00 0.00 C ATOM 673 O LYS A 46 -6.642 2.909 7.156 1.00 0.00 O ATOM 674 CB LYS A 46 -4.398 2.654 9.896 1.00 0.00 C ATOM 675 CG LYS A 46 -5.193 3.678 10.717 1.00 0.00 C ATOM 676 CD LYS A 46 -5.643 4.909 9.919 1.00 0.00 C ATOM 677 CE LYS A 46 -5.610 6.216 10.727 1.00 0.00 C ATOM 678 NZ LYS A 46 -4.236 6.756 10.841 1.00 0.00 N ATOM 0 H LYS A 46 -3.273 1.153 8.242 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.081 1.546 9.128 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.015 1.899 10.583 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.535 3.164 9.469 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.072 3.188 11.135 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.582 4.007 11.557 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.003 5.017 9.044 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.657 4.744 9.554 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.253 6.955 10.249 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.015 6.038 11.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.273 7.795 10.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.793 6.396 11.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.676 6.457 10.017 1.00 0.00 H new ATOM 692 N ASP A 47 -4.491 3.583 7.081 1.00 0.00 N ATOM 693 CA ASP A 47 -4.647 4.698 6.147 1.00 0.00 C ATOM 694 C ASP A 47 -3.995 4.427 4.796 1.00 0.00 C ATOM 695 O ASP A 47 -4.374 5.062 3.817 1.00 0.00 O ATOM 696 CB ASP A 47 -4.129 6.020 6.747 1.00 0.00 C ATOM 697 CG ASP A 47 -2.855 5.887 7.568 1.00 0.00 C ATOM 698 OD1 ASP A 47 -1.930 5.167 7.138 1.00 0.00 O ATOM 699 OD2 ASP A 47 -2.853 6.451 8.683 1.00 0.00 O ATOM 0 H ASP A 47 -3.517 3.416 7.332 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.718 4.799 5.973 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -3.951 6.727 5.936 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.909 6.448 7.377 1.00 0.00 H new ATOM 704 N ALA A 48 -3.048 3.494 4.708 1.00 0.00 N ATOM 705 CA ALA A 48 -2.367 3.238 3.449 1.00 0.00 C ATOM 706 C ALA A 48 -3.082 2.168 2.625 1.00 0.00 C ATOM 707 O ALA A 48 -3.866 2.483 1.737 1.00 0.00 O ATOM 708 CB ALA A 48 -0.912 2.893 3.727 1.00 0.00 C ATOM 0 H ALA A 48 -2.741 2.911 5.486 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.391 4.140 2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.398 2.700 2.786 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.432 3.727 4.239 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -0.863 2.004 4.356 1.00 0.00 H new ATOM 714 N CYS A 49 -2.784 0.894 2.876 1.00 0.00 N ATOM 715 CA CYS A 49 -3.138 -0.182 1.972 1.00 0.00 C ATOM 716 C CYS A 49 -4.588 -0.594 2.197 1.00 0.00 C ATOM 717 O CYS A 49 -5.445 -0.344 1.349 1.00 0.00 O ATOM 718 CB CYS A 49 -2.160 -1.327 2.105 1.00 0.00 C ATOM 719 SG CYS A 49 -0.420 -0.783 2.201 1.00 0.00 S ATOM 0 H CYS A 49 -2.290 0.586 3.714 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.066 0.161 0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.404 -1.902 2.999 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.278 -1.997 1.253 1.00 0.00 H new ATOM 724 N LYS A 50 -4.886 -1.215 3.345 1.00 0.00 N ATOM 725 CA LYS A 50 -6.209 -1.783 3.615 1.00 0.00 C ATOM 726 C LYS A 50 -7.305 -0.715 3.556 1.00 0.00 C ATOM 727 O LYS A 50 -8.459 -1.060 3.339 1.00 0.00 O ATOM 728 CB LYS A 50 -6.237 -2.496 4.972 1.00 0.00 C ATOM 729 CG LYS A 50 -5.339 -3.735 4.955 1.00 0.00 C ATOM 730 CD LYS A 50 -5.367 -4.507 6.282 1.00 0.00 C ATOM 731 CE LYS A 50 -4.294 -5.603 6.194 1.00 0.00 C ATOM 732 NZ LYS A 50 -3.940 -6.216 7.490 1.00 0.00 N ATOM 0 H LYS A 50 -4.220 -1.337 4.108 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.409 -2.515 2.833 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.906 -1.812 5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.259 -2.786 5.214 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.655 -4.396 4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.315 -3.433 4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.167 -3.839 7.120 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.351 -4.945 6.452 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.645 -6.385 5.520 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.394 -5.179 5.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.909 -6.342 7.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.254 -5.597 8.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.407 -7.141 7.575 1.00 0.00 H new ATOM 746 N THR A 51 -6.973 0.567 3.741 1.00 0.00 N ATOM 747 CA THR A 51 -7.953 1.640 3.621 1.00 0.00 C ATOM 748 C THR A 51 -8.664 1.549 2.260 1.00 0.00 C ATOM 749 O THR A 51 -9.894 1.547 2.198 1.00 0.00 O ATOM 750 CB THR A 51 -7.305 3.006 3.933 1.00 0.00 C ATOM 751 OG1 THR A 51 -8.084 3.694 4.891 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.070 3.909 2.716 1.00 0.00 C ATOM 0 H THR A 51 -6.031 0.882 3.974 1.00 0.00 H new ATOM 0 HA THR A 51 -8.738 1.528 4.369 1.00 0.00 H new ATOM 0 HB THR A 51 -6.312 2.774 4.319 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.710 3.545 5.785 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.612 4.844 3.039 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.408 3.405 2.011 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.023 4.121 2.231 1.00 0.00 H new ATOM 760 N CYS A 52 -7.892 1.392 1.180 1.00 0.00 N ATOM 761 CA CYS A 52 -8.429 1.042 -0.129 1.00 0.00 C ATOM 762 C CYS A 52 -8.833 -0.424 -0.108 1.00 0.00 C ATOM 763 O CYS A 52 -9.966 -0.793 -0.428 1.00 0.00 O ATOM 764 CB CYS A 52 -7.372 1.224 -1.181 1.00 0.00 C ATOM 765 SG CYS A 52 -7.246 2.944 -1.723 1.00 0.00 S ATOM 0 H CYS A 52 -6.878 1.505 1.194 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.283 1.681 -0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.409 0.896 -0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.600 0.590 -2.038 1.00 0.00 H new ATOM 770 N HIS A 53 -7.879 -1.262 0.301 1.00 0.00 N ATOM 771 CA HIS A 53 -7.931 -2.710 0.247 1.00 0.00 C ATOM 772 C HIS A 53 -8.879 -3.331 1.290 1.00 0.00 C ATOM 773 O HIS A 53 -8.601 -4.398 1.836 1.00 0.00 O ATOM 774 CB HIS A 53 -6.493 -3.248 0.289 1.00 0.00 C ATOM 775 CG HIS A 53 -5.803 -3.190 -1.032 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.786 -4.248 -1.883 1.00 0.00 N ATOM 777 CD2 HIS A 53 -4.960 -2.229 -1.522 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.945 -3.938 -2.888 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.418 -2.715 -2.711 1.00 0.00 N ATOM 0 H HIS A 53 -7.004 -0.922 0.700 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.384 -3.021 -0.694 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -5.919 -2.674 1.017 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -6.509 -4.281 0.638 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -6.312 -5.116 -1.780 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -4.753 -1.270 -1.070 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -4.724 -4.585 -3.724 1.00 0.00 H new ATOM 787 N LYS A 54 -10.014 -2.673 1.531 1.00 0.00 N ATOM 788 CA LYS A 54 -11.222 -3.181 2.155 1.00 0.00 C ATOM 789 C LYS A 54 -12.421 -3.083 1.192 1.00 0.00 C ATOM 790 O LYS A 54 -13.448 -3.690 1.479 1.00 0.00 O ATOM 791 CB LYS A 54 -11.507 -2.393 3.440 1.00 0.00 C ATOM 792 CG LYS A 54 -10.608 -2.909 4.572 1.00 0.00 C ATOM 793 CD LYS A 54 -10.356 -1.874 5.675 1.00 0.00 C ATOM 794 CE LYS A 54 -11.531 -1.616 6.628 1.00 0.00 C ATOM 795 NZ LYS A 54 -12.660 -0.928 5.969 1.00 0.00 N ATOM 0 H LYS A 54 -10.113 -1.692 1.271 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.073 -4.232 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.327 -1.331 3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.556 -2.499 3.718 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.066 -3.794 5.014 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.652 -3.220 4.152 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -9.499 -2.200 6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.079 -0.930 5.205 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.878 -2.566 7.036 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.186 -1.015 7.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.175 -0.357 6.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.297 -0.309 5.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.304 -1.633 5.557 1.00 0.00 H new ATOM 809 N SER A 55 -12.336 -2.304 0.099 1.00 0.00 N ATOM 810 CA SER A 55 -13.482 -1.973 -0.744 1.00 0.00 C ATOM 811 C SER A 55 -13.386 -2.624 -2.124 1.00 0.00 C ATOM 812 O SER A 55 -14.396 -3.088 -2.642 1.00 0.00 O ATOM 813 CB SER A 55 -13.606 -0.449 -0.869 1.00 0.00 C ATOM 814 OG SER A 55 -14.879 -0.095 -1.378 1.00 0.00 O ATOM 0 H SER A 55 -11.461 -1.887 -0.220 1.00 0.00 H new ATOM 0 HA SER A 55 -14.378 -2.372 -0.268 1.00 0.00 H new ATOM 0 HB2 SER A 55 -13.456 0.015 0.106 1.00 0.00 H new ATOM 0 HB3 SER A 55 -12.826 -0.068 -1.527 1.00 0.00 H new ATOM 0 HG SER A 55 -14.943 0.880 -1.450 1.00 0.00 H new ATOM 820 N ASN A 56 -12.204 -2.614 -2.751 1.00 0.00 N ATOM 821 CA ASN A 56 -12.025 -3.207 -4.075 1.00 0.00 C ATOM 822 C ASN A 56 -12.077 -4.732 -3.969 1.00 0.00 C ATOM 823 O ASN A 56 -12.914 -5.367 -4.603 1.00 0.00 O ATOM 824 CB ASN A 56 -10.746 -2.700 -4.775 1.00 0.00 C ATOM 825 CG ASN A 56 -9.458 -2.929 -3.984 1.00 0.00 C ATOM 826 OD1 ASN A 56 -9.505 -3.126 -2.776 1.00 0.00 O ATOM 827 ND2 ASN A 56 -8.301 -2.899 -4.641 1.00 0.00 N ATOM 0 H ASN A 56 -11.358 -2.200 -2.359 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.848 -2.885 -4.713 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.656 -3.194 -5.742 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.853 -1.633 -4.971 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.425 -3.042 -4.138 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.290 -2.733 -5.647 1.00 0.00 H new ATOM 834 N ASN A 57 -11.193 -5.314 -3.156 1.00 0.00 N ATOM 835 CA ASN A 57 -11.136 -6.732 -2.833 1.00 0.00 C ATOM 836 C ASN A 57 -10.058 -6.894 -1.760 1.00 0.00 C ATOM 837 O ASN A 57 -9.229 -6.000 -1.583 1.00 0.00 O ATOM 838 CB ASN A 57 -10.804 -7.574 -4.079 1.00 0.00 C ATOM 839 CG ASN A 57 -10.754 -9.066 -3.762 1.00 0.00 C ATOM 840 OD1 ASN A 57 -11.456 -9.543 -2.875 1.00 0.00 O ATOM 841 ND2 ASN A 57 -9.907 -9.821 -4.455 1.00 0.00 N ATOM 0 H ASN A 57 -10.464 -4.779 -2.684 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.102 -7.085 -2.472 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -11.553 -7.392 -4.850 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.844 -7.257 -4.486 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.831 -10.818 -4.254 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.333 -9.403 -5.188 1.00 0.00 H new ATOM 848 N GLY A 58 -10.048 -8.021 -1.049 1.00 0.00 N ATOM 849 CA GLY A 58 -9.013 -8.328 -0.082 1.00 0.00 C ATOM 850 C GLY A 58 -9.177 -9.765 0.403 1.00 0.00 C ATOM 851 O GLY A 58 -10.220 -10.372 0.168 1.00 0.00 O ATOM 0 H GLY A 58 -10.763 -8.744 -1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.029 -8.195 -0.532 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -9.073 -7.640 0.761 1.00 0.00 H new ATOM 855 N PRO A 59 -8.151 -10.319 1.063 1.00 0.00 N ATOM 856 CA PRO A 59 -8.222 -11.630 1.682 1.00 0.00 C ATOM 857 C PRO A 59 -9.139 -11.588 2.902 1.00 0.00 C ATOM 858 O PRO A 59 -9.564 -10.528 3.357 1.00 0.00 O ATOM 859 CB PRO A 59 -6.780 -11.955 2.077 1.00 0.00 C ATOM 860 CG PRO A 59 -6.195 -10.577 2.379 1.00 0.00 C ATOM 861 CD PRO A 59 -6.872 -9.686 1.338 1.00 0.00 C ATOM 0 HA PRO A 59 -8.634 -12.388 1.016 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.737 -12.612 2.945 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.243 -12.455 1.271 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -6.422 -10.255 3.395 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.110 -10.567 2.276 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.008 -8.673 1.717 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.269 -9.610 0.434 1.00 0.00 H new ATOM 869 N THR A 60 -9.420 -12.770 3.445 1.00 0.00 N ATOM 870 CA THR A 60 -10.247 -12.965 4.620 1.00 0.00 C ATOM 871 C THR A 60 -9.367 -12.780 5.853 1.00 0.00 C ATOM 872 O THR A 60 -9.728 -12.085 6.800 1.00 0.00 O ATOM 873 CB THR A 60 -10.789 -14.395 4.531 1.00 0.00 C ATOM 874 OG1 THR A 60 -9.725 -15.234 4.099 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.933 -14.470 3.513 1.00 0.00 C ATOM 0 H THR A 60 -9.063 -13.645 3.061 1.00 0.00 H new ATOM 0 HA THR A 60 -11.074 -12.258 4.683 1.00 0.00 H new ATOM 0 HB THR A 60 -11.169 -14.710 5.503 1.00 0.00 H new ATOM 0 HG1 THR A 60 -10.043 -16.159 4.034 1.00 0.00 H new ATOM 0 HG21 THR A 60 -12.307 -15.492 3.461 1.00 0.00 H new ATOM 0 HG22 THR A 60 -12.739 -13.804 3.821 1.00 0.00 H new ATOM 0 HG23 THR A 60 -11.567 -14.167 2.532 1.00 0.00 H new ATOM 883 N LYS A 61 -8.205 -13.436 5.821 1.00 0.00 N ATOM 884 CA LYS A 61 -7.138 -13.279 6.790 1.00 0.00 C ATOM 885 C LYS A 61 -6.034 -12.404 6.178 1.00 0.00 C ATOM 886 O LYS A 61 -6.155 -11.181 6.189 1.00 0.00 O ATOM 887 CB LYS A 61 -6.667 -14.670 7.253 1.00 0.00 C ATOM 888 CG LYS A 61 -7.790 -15.528 7.865 1.00 0.00 C ATOM 889 CD LYS A 61 -8.339 -14.956 9.180 1.00 0.00 C ATOM 890 CE LYS A 61 -9.353 -15.931 9.797 1.00 0.00 C ATOM 891 NZ LYS A 61 -9.862 -15.461 11.104 1.00 0.00 N ATOM 0 H LYS A 61 -7.981 -14.113 5.091 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.476 -12.761 7.688 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.238 -15.201 6.403 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.872 -14.549 7.988 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.605 -15.615 7.146 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.413 -16.535 8.044 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.521 -14.780 9.878 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.815 -13.993 8.996 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.189 -16.064 9.111 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.885 -16.907 9.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.542 -16.152 11.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.069 -15.359 11.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.333 -14.542 10.983 1.00 0.00 H new ATOM 905 N CYS A 62 -4.965 -13.018 5.657 1.00 0.00 N ATOM 906 CA CYS A 62 -3.710 -12.362 5.295 1.00 0.00 C ATOM 907 C CYS A 62 -3.262 -12.782 3.891 1.00 0.00 C ATOM 908 O CYS A 62 -4.099 -13.037 3.031 1.00 0.00 O ATOM 909 CB CYS A 62 -2.640 -12.651 6.334 1.00 0.00 C ATOM 910 SG CYS A 62 -3.218 -12.589 8.055 1.00 0.00 S ATOM 0 H CYS A 62 -4.953 -14.021 5.471 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.873 -11.284 5.277 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.222 -13.639 6.141 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.830 -11.933 6.211 1.00 0.00 H new ATOM 915 N GLY A 63 -1.953 -12.820 3.616 1.00 0.00 N ATOM 916 CA GLY A 63 -1.408 -13.416 2.398 1.00 0.00 C ATOM 917 C GLY A 63 -1.455 -12.467 1.200 1.00 0.00 C ATOM 918 O GLY A 63 -0.578 -12.500 0.344 1.00 0.00 O ATOM 0 H GLY A 63 -1.241 -12.435 4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.376 -13.717 2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -1.967 -14.321 2.161 1.00 0.00 H new ATOM 922 N GLY A 64 -2.478 -11.611 1.139 1.00 0.00 N ATOM 923 CA GLY A 64 -2.693 -10.653 0.062 1.00 0.00 C ATOM 924 C GLY A 64 -1.453 -9.832 -0.312 1.00 0.00 C ATOM 925 O GLY A 64 -1.278 -9.483 -1.476 1.00 0.00 O ATOM 0 H GLY A 64 -3.198 -11.567 1.860 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.039 -11.190 -0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.491 -9.971 0.353 1.00 0.00 H new ATOM 929 N CYS A 65 -0.639 -9.467 0.684 1.00 0.00 N ATOM 930 CA CYS A 65 0.398 -8.443 0.556 1.00 0.00 C ATOM 931 C CYS A 65 1.721 -8.966 1.113 1.00 0.00 C ATOM 932 O CYS A 65 2.738 -8.964 0.425 1.00 0.00 O ATOM 933 CB CYS A 65 -0.051 -7.198 1.280 1.00 0.00 C ATOM 934 SG CYS A 65 -1.775 -6.803 0.841 1.00 0.00 S ATOM 0 H CYS A 65 -0.684 -9.882 1.615 1.00 0.00 H new ATOM 0 HA CYS A 65 0.556 -8.198 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.034 -7.344 2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.599 -6.363 1.020 1.00 0.00 H new ATOM 939 N HIS A 66 1.705 -9.430 2.365 1.00 0.00 N ATOM 940 CA HIS A 66 2.809 -10.191 2.929 1.00 0.00 C ATOM 941 C HIS A 66 2.898 -11.502 2.165 1.00 0.00 C ATOM 942 O HIS A 66 1.900 -12.214 2.088 1.00 0.00 O ATOM 943 CB HIS A 66 2.513 -10.538 4.393 1.00 0.00 C ATOM 944 CG HIS A 66 2.321 -9.355 5.287 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.316 -8.579 5.828 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.117 -8.855 5.705 1.00 0.00 C ATOM 947 CE1 HIS A 66 2.704 -7.605 6.518 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.368 -7.728 6.477 1.00 0.00 N ATOM 0 H HIS A 66 0.927 -9.287 3.009 1.00 0.00 H new ATOM 0 HA HIS A 66 3.728 -9.609 2.863 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.616 -11.156 4.432 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.333 -11.142 4.782 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.322 -8.716 5.726 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.144 -9.264 5.475 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.223 -6.817 7.043 1.00 0.00 H new ATOM 956 N ILE A 67 4.086 -11.886 1.704 1.00 0.00 N ATOM 957 CA ILE A 67 4.293 -13.236 1.209 1.00 0.00 C ATOM 958 C ILE A 67 4.525 -14.135 2.440 1.00 0.00 C ATOM 959 O ILE A 67 5.577 -14.757 2.579 1.00 0.00 O ATOM 960 CB ILE A 67 5.419 -13.238 0.150 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.136 -12.252 -1.007 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.535 -14.622 -0.503 1.00 0.00 C ATOM 963 CD1 ILE A 67 5.636 -10.823 -0.780 1.00 0.00 C ATOM 0 H ILE A 67 4.909 -11.285 1.665 1.00 0.00 H new ATOM 0 HA ILE A 67 3.431 -13.640 0.678 1.00 0.00 H new ATOM 0 HB ILE A 67 6.327 -12.952 0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.595 -12.641 -1.916 1.00 0.00 H new ATOM 0 HG13 ILE A 67 4.061 -12.221 -1.182 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.332 -14.608 -1.246 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.764 -15.366 0.260 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.592 -14.876 -0.987 1.00 0.00 H new ATOM 0 HD11 ILE A 67 5.390 -10.209 -1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 67 5.158 -10.407 0.107 1.00 0.00 H new ATOM 0 HD13 ILE A 67 6.717 -10.834 -0.638 1.00 0.00 H new ATOM 975 N LYS A 68 3.548 -14.158 3.361 1.00 0.00 N ATOM 976 CA LYS A 68 3.556 -14.821 4.659 1.00 0.00 C ATOM 977 C LYS A 68 2.289 -14.377 5.404 1.00 0.00 C ATOM 978 O LYS A 68 1.579 -13.493 4.883 1.00 0.00 O ATOM 979 CB LYS A 68 4.788 -14.421 5.496 1.00 0.00 C ATOM 980 CG LYS A 68 5.646 -15.601 5.979 1.00 0.00 C ATOM 981 CD LYS A 68 6.801 -15.904 5.015 1.00 0.00 C ATOM 982 CE LYS A 68 7.940 -16.636 5.736 1.00 0.00 C ATOM 983 NZ LYS A 68 9.143 -16.734 4.885 1.00 0.00 N ATOM 984 OXT LYS A 68 2.094 -14.822 6.558 1.00 0.00 O ATOM 0 H LYS A 68 2.666 -13.673 3.196 1.00 0.00 H new ATOM 0 HA LYS A 68 3.590 -15.900 4.511 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.413 -13.754 4.902 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.452 -13.854 6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.048 -15.377 6.967 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.019 -16.486 6.083 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.438 -16.514 4.187 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.175 -14.974 4.586 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.187 -16.109 6.658 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.610 -17.636 6.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.894 -17.234 5.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.912 -17.258 4.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 9.471 -15.779 4.636 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.887 7.483 -4.511 1.00 0.00 FE HETATM 1000 CHA HEC A 69 7.629 7.109 -2.490 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.444 9.984 -6.179 1.00 0.00 C HETATM 1002 CHC HEC A 69 2.397 7.339 -6.801 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.075 5.493 -2.367 1.00 0.00 C HETATM 1004 NA HEC A 69 6.688 8.373 -4.365 1.00 0.00 N HETATM 1005 C1A HEC A 69 7.682 8.029 -3.504 1.00 0.00 C HETATM 1006 C2A HEC A 69 8.824 8.882 -3.769 1.00 0.00 C HETATM 1007 C3A HEC A 69 8.426 9.779 -4.728 1.00 0.00 C HETATM 1008 C4A HEC A 69 7.101 9.393 -5.141 1.00 0.00 C HETATM 1009 CMA HEC A 69 9.252 10.900 -5.316 1.00 0.00 C HETATM 1010 CAA HEC A 69 10.149 8.910 -3.035 1.00 0.00 C HETATM 1011 CBA HEC A 69 11.373 8.486 -3.858 1.00 0.00 C HETATM 1012 CGA HEC A 69 12.666 8.569 -3.031 1.00 0.00 C HETATM 1013 O1A HEC A 69 12.575 8.970 -1.844 1.00 0.00 O HETATM 1014 O2A HEC A 69 13.732 8.234 -3.585 1.00 0.00 O HETATM 1015 NB HEC A 69 4.540 8.420 -6.203 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.277 9.456 -6.683 1.00 0.00 C HETATM 1017 C2B HEC A 69 4.671 9.910 -7.909 1.00 0.00 C HETATM 1018 C3B HEC A 69 3.503 9.202 -8.068 1.00 0.00 C HETATM 1019 C4B HEC A 69 3.463 8.204 -7.015 1.00 0.00 C HETATM 1020 CMB HEC A 69 5.203 10.967 -8.852 1.00 0.00 C HETATM 1021 CAB HEC A 69 2.302 9.693 -8.846 1.00 0.00 C HETATM 1022 CBB HEC A 69 2.547 10.090 -10.307 1.00 0.00 C HETATM 1023 NC HEC A 69 3.092 6.568 -4.580 1.00 0.00 N HETATM 1024 C1C HEC A 69 2.245 6.624 -5.630 1.00 0.00 C HETATM 1025 C2C HEC A 69 1.056 5.873 -5.295 1.00 0.00 C HETATM 1026 C3C HEC A 69 1.221 5.383 -4.019 1.00 0.00 C HETATM 1027 C4C HEC A 69 2.526 5.830 -3.581 1.00 0.00 C HETATM 1028 CMC HEC A 69 -0.171 5.737 -6.166 1.00 0.00 C HETATM 1029 CAC HEC A 69 0.198 4.615 -3.184 1.00 0.00 C HETATM 1030 CBC HEC A 69 -0.183 3.237 -3.732 1.00 0.00 C HETATM 1031 ND HEC A 69 5.260 6.545 -2.753 1.00 0.00 N HETATM 1032 C1D HEC A 69 4.369 5.804 -2.052 1.00 0.00 C HETATM 1033 C2D HEC A 69 5.018 5.289 -0.872 1.00 0.00 C HETATM 1034 C3D HEC A 69 6.343 5.665 -0.960 1.00 0.00 C HETATM 1035 C4D HEC A 69 6.457 6.492 -2.136 1.00 0.00 C HETATM 1036 CMD HEC A 69 4.314 4.427 0.153 1.00 0.00 C HETATM 1037 CAD HEC A 69 7.545 5.289 -0.115 1.00 0.00 C HETATM 1038 CBD HEC A 69 7.381 4.364 1.082 1.00 0.00 C HETATM 1039 CGD HEC A 69 8.761 4.036 1.652 1.00 0.00 C HETATM 1040 O1D HEC A 69 9.434 5.002 2.077 1.00 0.00 O HETATM 1041 O2D HEC A 69 9.129 2.843 1.598 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.473 4.977 0.575 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 3.950 3.517 -0.325 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 5.011 4.165 0.949 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 -0.595 6.723 -6.353 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 0.105 5.275 -7.114 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 -0.909 5.114 -5.660 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 5.294 11.915 -8.322 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.182 10.664 -9.224 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 4.517 11.085 -9.691 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 9.553 11.585 -4.523 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 10.140 10.486 -5.794 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 8.660 11.439 -6.055 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 6.763 4.840 1.843 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 6.870 3.449 0.783 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 -0.613 3.348 -4.727 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 0.706 2.609 -3.789 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 -0.914 2.772 -3.070 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 3.277 10.898 -10.347 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 2.927 9.230 -10.859 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 1.611 10.424 -10.755 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 11.235 7.466 -4.218 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 11.461 9.125 -4.737 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 8.276 4.830 -0.780 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 7.985 6.216 0.251 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 10.316 9.921 -2.663 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 10.075 8.258 -2.165 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.463 4.964 -1.636 1.00 0.00 H new HETATM 0 HHC HEC A 69 1.652 7.220 -7.588 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.851 10.894 -6.619 1.00 0.00 H new HETATM 0 HHA HEC A 69 8.543 6.861 -1.950 1.00 0.00 H new HETATM 0 H2D HEC A 69 10.043 2.767 1.943 1.00 0.00 H new HETATM 0 H2A HEC A 69 14.475 8.335 -2.953 1.00 0.00 H new HETATM 1074 FE HEC A 70 -3.081 -1.849 -3.847 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.584 -4.103 -6.379 1.00 0.00 C HETATM 1076 CHB HEC A 70 -0.683 -3.885 -2.463 1.00 0.00 C HETATM 1077 CHC HEC A 70 -2.390 0.590 -1.515 1.00 0.00 C HETATM 1078 CHD HEC A 70 -5.736 0.034 -4.965 1.00 0.00 C HETATM 1079 NA HEC A 70 -2.296 -3.642 -4.319 1.00 0.00 N HETATM 1080 C1A HEC A 70 -2.632 -4.383 -5.418 1.00 0.00 C HETATM 1081 C2A HEC A 70 -1.850 -5.600 -5.389 1.00 0.00 C HETATM 1082 C3A HEC A 70 -1.085 -5.566 -4.247 1.00 0.00 C HETATM 1083 C4A HEC A 70 -1.342 -4.303 -3.598 1.00 0.00 C HETATM 1084 CMA HEC A 70 -0.145 -6.641 -3.752 1.00 0.00 C HETATM 1085 CAA HEC A 70 -1.954 -6.757 -6.359 1.00 0.00 C HETATM 1086 CBA HEC A 70 -3.059 -7.747 -5.969 1.00 0.00 C HETATM 1087 CGA HEC A 70 -3.183 -8.904 -6.968 1.00 0.00 C HETATM 1088 O1A HEC A 70 -2.128 -9.479 -7.312 1.00 0.00 O HETATM 1089 O2A HEC A 70 -4.333 -9.187 -7.375 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.802 -1.677 -2.317 1.00 0.00 N HETATM 1091 C1B HEC A 70 -0.917 -2.640 -1.923 1.00 0.00 C HETATM 1092 C2B HEC A 70 -0.186 -2.149 -0.784 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.635 -0.872 -0.530 1.00 0.00 C HETATM 1094 C4B HEC A 70 -1.671 -0.588 -1.501 1.00 0.00 C HETATM 1095 CMB HEC A 70 0.834 -2.945 0.003 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.180 0.037 0.600 1.00 0.00 C HETATM 1097 CBB HEC A 70 1.253 0.556 0.416 1.00 0.00 C HETATM 1098 NC HEC A 70 -3.901 -0.039 -3.337 1.00 0.00 N HETATM 1099 C1C HEC A 70 -3.435 0.796 -2.376 1.00 0.00 C HETATM 1100 C2C HEC A 70 -4.245 1.991 -2.373 1.00 0.00 C HETATM 1101 C3C HEC A 70 -5.279 1.779 -3.256 1.00 0.00 C HETATM 1102 C4C HEC A 70 -4.995 0.525 -3.922 1.00 0.00 C HETATM 1103 CMC HEC A 70 -4.020 3.220 -1.522 1.00 0.00 C HETATM 1104 CAC HEC A 70 -6.563 2.597 -3.368 1.00 0.00 C HETATM 1105 CBC HEC A 70 -6.459 3.891 -4.170 1.00 0.00 C HETATM 1106 ND HEC A 70 -4.404 -2.010 -5.362 1.00 0.00 N HETATM 1107 C1D HEC A 70 -5.397 -1.121 -5.625 1.00 0.00 C HETATM 1108 C2D HEC A 70 -6.103 -1.569 -6.798 1.00 0.00 C HETATM 1109 C3D HEC A 70 -5.470 -2.701 -7.249 1.00 0.00 C HETATM 1110 C4D HEC A 70 -4.408 -2.997 -6.307 1.00 0.00 C HETATM 1111 CMD HEC A 70 -7.270 -0.860 -7.450 1.00 0.00 C HETATM 1112 CAD HEC A 70 -5.819 -3.428 -8.531 1.00 0.00 C HETATM 1113 CBD HEC A 70 -5.391 -2.642 -9.780 1.00 0.00 C HETATM 1114 CGD HEC A 70 -6.027 -3.161 -11.074 1.00 0.00 C HETATM 1115 O1D HEC A 70 -5.339 -3.102 -12.120 1.00 0.00 O HETATM 1116 O2D HEC A 70 -7.206 -3.570 -11.022 1.00 0.00 O HETATM 0 HMD3 HEC A 70 -8.090 -0.777 -6.736 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 -6.960 0.137 -7.765 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -7.602 -1.428 -8.319 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 -4.065 2.946 -0.468 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 -3.041 3.643 -1.746 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 -4.792 3.958 -1.738 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 0.359 -3.832 0.422 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 1.647 -3.247 -0.657 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 1.231 -2.330 0.810 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -0.703 -7.562 -3.583 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 0.630 -6.818 -4.498 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 0.316 -6.319 -2.818 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -5.657 -1.593 -9.649 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -4.306 -2.687 -9.874 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 -5.720 4.547 -3.709 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 -6.154 3.663 -5.191 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 -7.428 4.390 -4.184 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 1.943 -0.287 0.373 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 1.318 1.125 -0.511 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.518 1.199 1.255 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -2.851 -8.147 -4.977 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -4.011 -7.220 -5.907 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -5.336 -4.405 -8.536 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -6.894 -3.604 -8.566 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -2.151 -6.372 -7.360 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -0.999 -7.280 -6.401 1.00 0.00 H new HETATM 0 HHD HEC A 70 -6.625 0.579 -5.281 1.00 0.00 H new HETATM 0 HHC HEC A 70 -2.117 1.382 -0.818 1.00 0.00 H new HETATM 0 HHB HEC A 70 0.035 -4.551 -1.984 1.00 0.00 H new HETATM 0 HHA HEC A 70 -3.689 -4.781 -7.226 1.00 0.00 H new HETATM 0 H2D HEC A 70 -7.501 -3.832 -11.919 1.00 0.00 H new HETATM 0 H2A HEC A 70 -4.281 -9.932 -8.010 1.00 0.00 H new HETATM 1149 FE HEC A 71 0.062 -6.573 7.352 1.00 0.00 FE HETATM 1150 CHA HEC A 71 2.680 -4.609 8.306 1.00 0.00 C HETATM 1151 CHB HEC A 71 0.328 -8.442 10.183 1.00 0.00 C HETATM 1152 CHC HEC A 71 -2.466 -8.701 6.214 1.00 0.00 C HETATM 1153 CHD HEC A 71 -0.123 -4.921 4.317 1.00 0.00 C HETATM 1154 NA HEC A 71 1.240 -6.513 8.950 1.00 0.00 N HETATM 1155 C1A HEC A 71 2.265 -5.616 9.154 1.00 0.00 C HETATM 1156 C2A HEC A 71 2.952 -6.012 10.369 1.00 0.00 C HETATM 1157 C3A HEC A 71 2.205 -7.016 10.935 1.00 0.00 C HETATM 1158 C4A HEC A 71 1.190 -7.386 9.984 1.00 0.00 C HETATM 1159 CMA HEC A 71 2.431 -7.655 12.286 1.00 0.00 C HETATM 1160 CAA HEC A 71 4.359 -5.644 10.803 1.00 0.00 C HETATM 1161 CBA HEC A 71 5.298 -6.859 10.749 1.00 0.00 C HETATM 1162 CGA HEC A 71 6.740 -6.576 11.185 1.00 0.00 C HETATM 1163 O1A HEC A 71 6.915 -5.777 12.131 1.00 0.00 O HETATM 1164 O2A HEC A 71 7.640 -7.223 10.599 1.00 0.00 O HETATM 1165 NB HEC A 71 -0.931 -8.205 8.071 1.00 0.00 N HETATM 1166 C1B HEC A 71 -0.631 -8.798 9.261 1.00 0.00 C HETATM 1167 C2B HEC A 71 -1.507 -9.929 9.447 1.00 0.00 C HETATM 1168 C3B HEC A 71 -2.352 -9.971 8.361 1.00 0.00 C HETATM 1169 C4B HEC A 71 -1.911 -8.930 7.454 1.00 0.00 C HETATM 1170 CMB HEC A 71 -1.473 -10.884 10.619 1.00 0.00 C HETATM 1171 CAB HEC A 71 -3.603 -10.829 8.230 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.603 -10.649 9.377 1.00 0.00 C HETATM 1173 NC HEC A 71 -1.141 -6.728 5.652 1.00 0.00 N HETATM 1174 C1C HEC A 71 -2.052 -7.687 5.390 1.00 0.00 C HETATM 1175 C2C HEC A 71 -2.585 -7.489 4.064 1.00 0.00 C HETATM 1176 C3C HEC A 71 -2.003 -6.350 3.556 1.00 0.00 C HETATM 1177 C4C HEC A 71 -1.011 -5.939 4.531 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.570 -8.412 3.383 1.00 0.00 C HETATM 1179 CAC HEC A 71 -2.265 -5.708 2.195 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.705 -5.247 1.948 1.00 0.00 C HETATM 1181 ND HEC A 71 1.053 -5.062 6.494 1.00 0.00 N HETATM 1182 C1D HEC A 71 0.832 -4.565 5.236 1.00 0.00 C HETATM 1183 C2D HEC A 71 1.794 -3.521 4.994 1.00 0.00 C HETATM 1184 C3D HEC A 71 2.561 -3.408 6.118 1.00 0.00 C HETATM 1185 C4D HEC A 71 2.103 -4.395 7.067 1.00 0.00 C HETATM 1186 CMD HEC A 71 1.889 -2.594 3.808 1.00 0.00 C HETATM 1187 CAD HEC A 71 3.561 -2.310 6.342 1.00 0.00 C HETATM 1188 CBD HEC A 71 5.006 -2.646 5.999 1.00 0.00 C HETATM 1189 CGD HEC A 71 5.880 -2.998 7.201 1.00 0.00 C HETATM 1190 O1D HEC A 71 5.501 -2.651 8.349 1.00 0.00 O HETATM 1191 O2D HEC A 71 6.913 -3.645 6.924 1.00 0.00 O HETATM 0 HMD3 HEC A 71 2.029 -3.179 2.899 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 0.971 -2.012 3.727 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 2.735 -1.920 3.940 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -3.134 -9.407 3.292 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -4.484 -8.469 3.975 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.804 -8.026 2.391 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -0.498 -11.368 10.665 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -1.649 -10.333 11.543 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -2.248 -11.640 10.495 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 3.421 -8.109 12.312 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 2.359 -6.895 13.064 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 1.675 -8.422 12.457 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 5.015 -3.484 5.302 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 5.450 -1.796 5.480 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -4.378 -6.102 2.018 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -3.983 -4.504 2.696 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.781 -4.807 0.954 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.127 -10.916 10.320 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.928 -9.609 9.416 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.466 -11.293 9.211 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 4.889 -7.645 11.384 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 5.311 -7.246 9.730 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 3.260 -1.445 5.752 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 3.516 -2.013 7.390 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 4.745 -4.855 10.158 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 4.336 -5.245 11.817 1.00 0.00 H new HETATM 0 HHD HEC A 71 -0.176 -4.370 3.378 1.00 0.00 H new HETATM 0 HHC HEC A 71 -3.269 -9.355 5.873 1.00 0.00 H new HETATM 0 HHB HEC A 71 0.408 -9.018 11.105 1.00 0.00 H new HETATM 0 HHA HEC A 71 3.494 -3.957 8.625 1.00 0.00 H new HETATM 0 H2D HEC A 71 7.608 -3.450 7.586 1.00 0.00 H new HETATM 0 H2A HEC A 71 8.461 -7.198 11.133 1.00 0.00 H new