USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 56 ASN : amide:sc= 1.18 K(o=2.3,f=0.095) USER MOD Set 1.2: A 70 HEC O2D : rot 130:sc= 1.09 USER MOD Set 2.1: A 6 TYR OH : rot -7:sc= 1.29 USER MOD Set 2.2: A 69 HEC O2D : rot 179:sc= -0.0696 USER MOD Single : A 1 ALA N :NH3+ -122:sc= 0.518 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 1.36 K(o=1.4,f=-4.3!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.43 K(o=-0.43,f=-4.6!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -130:sc= -0.447 (180deg=-1.87) USER MOD Single : A 23 LYS NZ :NH3+ -112:sc= -0.319 (180deg=-1.2) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0496 USER MOD Single : A 36 LYS NZ :NH3+ 179:sc= 1.27 (180deg=1.26) USER MOD Single : A 41 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0457) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 11:sc= 1.05 USER MOD Single : A 54 LYS NZ :NH3+ 167:sc= 1.26 (180deg=1.17) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.438 X(o=-0.44,f=-0.6) USER MOD Single : A 60 THR OG1 : rot -150:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2A : rot 165:sc= 0 USER MOD Single : A 70 HEC O2A : rot 167:sc= 0 USER MOD Single : A 71 HEC O2A : rot -130:sc= -1.6! USER MOD Single : A 71 HEC O2D : rot 10:sc= -0.509 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.582 -11.673 -8.907 1.00 0.00 N ATOM 2 CA ALA A 1 -2.761 -11.061 -9.547 1.00 0.00 C ATOM 3 C ALA A 1 -2.333 -9.644 -9.886 1.00 0.00 C ATOM 4 O ALA A 1 -1.168 -9.353 -9.601 1.00 0.00 O ATOM 5 CB ALA A 1 -3.995 -11.095 -8.640 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.298 -12.520 -9.440 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.798 -10.990 -8.899 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.817 -11.941 -7.930 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.067 -11.611 -10.437 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.838 -10.633 -9.155 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.240 -12.129 -8.398 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.786 -10.547 -7.721 1.00 0.00 H new ATOM 13 N ASP A 2 -3.208 -8.839 -10.482 1.00 0.00 N ATOM 14 CA ASP A 2 -3.010 -7.452 -10.864 1.00 0.00 C ATOM 15 C ASP A 2 -3.598 -6.534 -9.788 1.00 0.00 C ATOM 16 O ASP A 2 -2.929 -5.596 -9.365 1.00 0.00 O ATOM 17 CB ASP A 2 -3.669 -7.223 -12.236 1.00 0.00 C ATOM 18 CG ASP A 2 -5.142 -7.604 -12.309 1.00 0.00 C ATOM 19 OD1 ASP A 2 -5.587 -8.353 -11.408 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.764 -7.166 -13.296 1.00 0.00 O ATOM 0 H ASP A 2 -4.142 -9.168 -10.727 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.948 -7.220 -10.947 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.567 -6.171 -12.501 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.123 -7.795 -12.986 1.00 0.00 H new ATOM 25 N VAL A 3 -4.815 -6.822 -9.337 1.00 0.00 N ATOM 26 CA VAL A 3 -5.481 -6.209 -8.196 1.00 0.00 C ATOM 27 C VAL A 3 -5.389 -7.130 -6.971 1.00 0.00 C ATOM 28 O VAL A 3 -5.156 -8.331 -7.118 1.00 0.00 O ATOM 29 CB VAL A 3 -6.941 -5.882 -8.546 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.018 -4.836 -9.664 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.787 -7.107 -8.914 1.00 0.00 C ATOM 0 H VAL A 3 -5.395 -7.531 -9.785 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.980 -5.273 -7.949 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.371 -5.475 -7.631 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.062 -4.623 -9.892 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.523 -3.920 -9.340 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.523 -5.220 -10.556 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.804 -6.790 -9.147 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.353 -7.602 -9.783 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.807 -7.801 -8.074 1.00 0.00 H new ATOM 41 N VAL A 4 -5.561 -6.574 -5.766 1.00 0.00 N ATOM 42 CA VAL A 4 -5.572 -7.293 -4.488 1.00 0.00 C ATOM 43 C VAL A 4 -6.630 -6.657 -3.558 1.00 0.00 C ATOM 44 O VAL A 4 -7.098 -5.551 -3.815 1.00 0.00 O ATOM 45 CB VAL A 4 -4.149 -7.273 -3.879 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.060 -8.026 -2.542 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.108 -7.894 -4.824 1.00 0.00 C ATOM 0 H VAL A 4 -5.702 -5.570 -5.651 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.849 -8.338 -4.629 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.935 -6.217 -3.718 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.039 -7.977 -2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.736 -7.567 -1.820 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.342 -9.068 -2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.124 -7.858 -4.356 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.375 -8.931 -5.029 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.085 -7.334 -5.759 1.00 0.00 H new ATOM 57 N THR A 5 -7.004 -7.333 -2.467 1.00 0.00 N ATOM 58 CA THR A 5 -7.902 -6.808 -1.440 1.00 0.00 C ATOM 59 C THR A 5 -7.424 -7.349 -0.090 1.00 0.00 C ATOM 60 O THR A 5 -6.876 -8.449 -0.050 1.00 0.00 O ATOM 61 CB THR A 5 -9.343 -7.269 -1.726 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.691 -6.988 -3.067 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.362 -6.580 -0.810 1.00 0.00 C ATOM 0 H THR A 5 -6.682 -8.281 -2.271 1.00 0.00 H new ATOM 0 HA THR A 5 -7.892 -5.718 -1.433 1.00 0.00 H new ATOM 0 HB THR A 5 -9.372 -8.342 -1.538 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.609 -7.287 -3.236 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.364 -6.936 -1.048 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.132 -6.812 0.230 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.315 -5.501 -0.960 1.00 0.00 H new ATOM 71 N TYR A 6 -7.632 -6.590 0.990 1.00 0.00 N ATOM 72 CA TYR A 6 -7.443 -7.027 2.368 1.00 0.00 C ATOM 73 C TYR A 6 -8.562 -6.434 3.232 1.00 0.00 C ATOM 74 O TYR A 6 -8.717 -5.214 3.290 1.00 0.00 O ATOM 75 CB TYR A 6 -6.073 -6.560 2.880 1.00 0.00 C ATOM 76 CG TYR A 6 -4.991 -7.621 2.922 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.150 -7.831 1.814 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.746 -8.309 4.125 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.066 -8.724 1.909 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.667 -9.204 4.217 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.820 -9.405 3.116 1.00 0.00 C ATOM 82 OH TYR A 6 -1.787 -10.288 3.232 1.00 0.00 O ATOM 0 H TYR A 6 -7.947 -5.622 0.922 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.479 -8.115 2.421 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.729 -5.741 2.248 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.199 -6.156 3.884 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.336 -7.306 0.889 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.388 -8.149 4.978 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.423 -8.887 1.056 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.489 -9.739 5.138 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.369 -10.420 2.355 1.00 0.00 H new ATOM 92 N GLU A 7 -9.361 -7.275 3.886 1.00 0.00 N ATOM 93 CA GLU A 7 -10.438 -6.847 4.760 1.00 0.00 C ATOM 94 C GLU A 7 -9.921 -6.436 6.147 1.00 0.00 C ATOM 95 O GLU A 7 -8.839 -6.852 6.555 1.00 0.00 O ATOM 96 CB GLU A 7 -11.506 -7.947 4.847 1.00 0.00 C ATOM 97 CG GLU A 7 -12.062 -8.333 3.464 1.00 0.00 C ATOM 98 CD GLU A 7 -11.341 -9.507 2.802 1.00 0.00 C ATOM 99 OE1 GLU A 7 -10.119 -9.647 3.035 1.00 0.00 O ATOM 100 OE2 GLU A 7 -12.034 -10.240 2.066 1.00 0.00 O ATOM 0 H GLU A 7 -9.272 -8.289 3.819 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.897 -5.956 4.332 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.078 -8.829 5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.324 -7.607 5.483 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.118 -8.582 3.566 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.001 -7.466 2.806 1.00 0.00 H new ATOM 107 N ASN A 8 -10.694 -5.624 6.882 1.00 0.00 N ATOM 108 CA ASN A 8 -10.333 -5.132 8.217 1.00 0.00 C ATOM 109 C ASN A 8 -11.599 -4.910 9.047 1.00 0.00 C ATOM 110 O ASN A 8 -12.702 -5.098 8.539 1.00 0.00 O ATOM 111 CB ASN A 8 -9.593 -3.794 8.110 1.00 0.00 C ATOM 112 CG ASN A 8 -8.235 -3.889 7.437 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.292 -4.402 8.028 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.116 -3.344 6.234 1.00 0.00 N ATOM 0 H ASN A 8 -11.601 -5.286 6.560 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.691 -5.874 8.692 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.214 -3.091 7.554 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.463 -3.382 9.111 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.211 -3.341 5.763 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.929 -2.928 5.780 1.00 0.00 H new ATOM 121 N LYS A 9 -11.458 -4.457 10.302 1.00 0.00 N ATOM 122 CA LYS A 9 -12.586 -3.967 11.088 1.00 0.00 C ATOM 123 C LYS A 9 -12.808 -2.482 10.800 1.00 0.00 C ATOM 124 O LYS A 9 -13.948 -2.051 10.638 1.00 0.00 O ATOM 125 CB LYS A 9 -12.357 -4.181 12.589 1.00 0.00 C ATOM 126 CG LYS A 9 -12.269 -5.669 12.952 1.00 0.00 C ATOM 127 CD LYS A 9 -12.315 -5.882 14.473 1.00 0.00 C ATOM 128 CE LYS A 9 -13.735 -5.695 15.038 1.00 0.00 C ATOM 129 NZ LYS A 9 -13.784 -5.881 16.503 1.00 0.00 N ATOM 0 H LYS A 9 -10.564 -4.423 10.792 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.472 -4.533 10.801 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.437 -3.680 12.890 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.170 -3.719 13.149 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.092 -6.208 12.483 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.345 -6.088 12.553 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.960 -6.885 14.710 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.636 -5.181 14.958 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.094 -4.697 14.788 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.410 -6.405 14.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.759 -5.745 16.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.466 -6.842 16.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.161 -5.186 16.962 1.00 0.00 H new ATOM 143 N LYS A 10 -11.728 -1.692 10.768 1.00 0.00 N ATOM 144 CA LYS A 10 -11.807 -0.275 10.441 1.00 0.00 C ATOM 145 C LYS A 10 -12.444 -0.089 9.067 1.00 0.00 C ATOM 146 O LYS A 10 -13.477 0.563 8.956 1.00 0.00 O ATOM 147 CB LYS A 10 -10.419 0.378 10.517 1.00 0.00 C ATOM 148 CG LYS A 10 -10.112 0.831 11.948 1.00 0.00 C ATOM 149 CD LYS A 10 -10.771 2.188 12.245 1.00 0.00 C ATOM 150 CE LYS A 10 -10.674 2.533 13.738 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.222 3.876 14.034 1.00 0.00 N ATOM 0 H LYS A 10 -10.783 -2.020 10.968 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.440 0.224 11.175 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.660 -0.329 10.183 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.376 1.233 9.842 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.472 0.084 12.656 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.034 0.907 12.086 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.288 2.967 11.656 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.818 2.162 11.942 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.214 1.785 14.319 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.631 2.489 14.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.137 4.069 15.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.691 4.593 13.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.224 3.911 13.758 1.00 0.00 H new ATOM 165 N GLY A 11 -11.836 -0.660 8.031 1.00 0.00 N ATOM 166 CA GLY A 11 -12.394 -0.632 6.694 1.00 0.00 C ATOM 167 C GLY A 11 -11.505 -1.445 5.766 1.00 0.00 C ATOM 168 O GLY A 11 -10.278 -1.439 5.898 1.00 0.00 O ATOM 0 H GLY A 11 -10.945 -1.152 8.100 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.405 -1.041 6.700 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.468 0.396 6.339 1.00 0.00 H new ATOM 172 N ASN A 12 -12.119 -2.187 4.851 1.00 0.00 N ATOM 173 CA ASN A 12 -11.377 -3.020 3.919 1.00 0.00 C ATOM 174 C ASN A 12 -10.541 -2.111 3.025 1.00 0.00 C ATOM 175 O ASN A 12 -10.991 -1.011 2.701 1.00 0.00 O ATOM 176 CB ASN A 12 -12.342 -3.872 3.084 1.00 0.00 C ATOM 177 CG ASN A 12 -13.183 -4.829 3.930 1.00 0.00 C ATOM 178 OD1 ASN A 12 -12.992 -4.948 5.139 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.125 -5.522 3.299 1.00 0.00 N ATOM 0 H ASN A 12 -13.132 -2.227 4.737 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.721 -3.701 4.462 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.005 -3.214 2.523 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.771 -4.447 2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.713 -6.174 3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.260 -5.402 2.295 1.00 0.00 H new ATOM 186 N VAL A 13 -9.343 -2.558 2.645 1.00 0.00 N ATOM 187 CA VAL A 13 -8.526 -1.901 1.640 1.00 0.00 C ATOM 188 C VAL A 13 -8.616 -2.733 0.361 1.00 0.00 C ATOM 189 O VAL A 13 -8.235 -3.904 0.346 1.00 0.00 O ATOM 190 CB VAL A 13 -7.073 -1.679 2.129 1.00 0.00 C ATOM 191 CG1 VAL A 13 -7.049 -1.017 3.511 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.209 -2.941 2.220 1.00 0.00 C ATOM 0 H VAL A 13 -8.913 -3.397 3.035 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.899 -0.897 1.439 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.645 -1.039 1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.016 -0.874 3.828 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.550 -0.050 3.460 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.564 -1.655 4.229 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.212 -2.675 2.572 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.664 -3.644 2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.135 -3.403 1.236 1.00 0.00 H new ATOM 202 N THR A 14 -9.114 -2.144 -0.726 1.00 0.00 N ATOM 203 CA THR A 14 -8.684 -2.570 -2.046 1.00 0.00 C ATOM 204 C THR A 14 -7.200 -2.211 -2.137 1.00 0.00 C ATOM 205 O THR A 14 -6.747 -1.258 -1.501 1.00 0.00 O ATOM 206 CB THR A 14 -9.509 -1.874 -3.140 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.877 -1.908 -2.782 1.00 0.00 O ATOM 208 CG2 THR A 14 -9.330 -2.569 -4.498 1.00 0.00 C ATOM 0 H THR A 14 -9.799 -1.389 -0.716 1.00 0.00 H new ATOM 0 HA THR A 14 -8.834 -3.639 -2.196 1.00 0.00 H new ATOM 0 HB THR A 14 -9.162 -0.845 -3.230 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.408 -1.464 -3.476 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.926 -2.054 -5.252 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.279 -2.541 -4.785 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.658 -3.606 -4.422 1.00 0.00 H new ATOM 216 N PHE A 15 -6.428 -2.991 -2.877 1.00 0.00 N ATOM 217 CA PHE A 15 -4.996 -2.813 -3.002 1.00 0.00 C ATOM 218 C PHE A 15 -4.632 -3.273 -4.409 1.00 0.00 C ATOM 219 O PHE A 15 -5.479 -3.858 -5.080 1.00 0.00 O ATOM 220 CB PHE A 15 -4.343 -3.647 -1.895 1.00 0.00 C ATOM 221 CG PHE A 15 -2.836 -3.594 -1.856 1.00 0.00 C ATOM 222 CD1 PHE A 15 -2.183 -2.351 -1.801 1.00 0.00 C ATOM 223 CD2 PHE A 15 -2.086 -4.783 -1.828 1.00 0.00 C ATOM 224 CE1 PHE A 15 -0.784 -2.300 -1.762 1.00 0.00 C ATOM 225 CE2 PHE A 15 -0.686 -4.729 -1.850 1.00 0.00 C ATOM 226 CZ PHE A 15 -0.034 -3.485 -1.837 1.00 0.00 C ATOM 0 H PHE A 15 -6.789 -3.778 -3.416 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.653 -1.786 -2.881 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.728 -3.309 -0.933 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.651 -4.686 -2.015 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.759 -1.437 -1.789 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.589 -5.738 -1.790 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.281 -1.348 -1.674 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.110 -5.642 -1.877 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.044 -3.440 -1.885 1.00 0.00 H new ATOM 236 N ASP A 16 -3.409 -3.035 -4.891 1.00 0.00 N ATOM 237 CA ASP A 16 -3.072 -3.522 -6.211 1.00 0.00 C ATOM 238 C ASP A 16 -1.641 -3.974 -6.221 1.00 0.00 C ATOM 239 O ASP A 16 -0.842 -3.617 -5.356 1.00 0.00 O ATOM 240 CB ASP A 16 -3.256 -2.476 -7.314 1.00 0.00 C ATOM 241 CG ASP A 16 -4.512 -1.638 -7.183 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.549 -2.059 -7.733 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.372 -0.564 -6.558 1.00 0.00 O ATOM 0 H ASP A 16 -2.670 -2.529 -4.403 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.758 -4.342 -6.423 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.391 -1.813 -7.316 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.272 -2.983 -8.279 1.00 0.00 H new ATOM 248 N HIS A 17 -1.346 -4.722 -7.273 1.00 0.00 N ATOM 249 CA HIS A 17 -0.028 -5.141 -7.631 1.00 0.00 C ATOM 250 C HIS A 17 0.326 -4.474 -8.943 1.00 0.00 C ATOM 251 O HIS A 17 1.185 -3.595 -8.973 1.00 0.00 O ATOM 252 CB HIS A 17 -0.017 -6.675 -7.714 1.00 0.00 C ATOM 253 CG HIS A 17 1.131 -7.285 -6.973 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.060 -8.403 -6.180 1.00 0.00 N ATOM 255 CD2 HIS A 17 2.353 -6.707 -6.778 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.220 -8.489 -5.518 1.00 0.00 C ATOM 257 NE2 HIS A 17 3.037 -7.466 -5.832 1.00 0.00 N ATOM 0 H HIS A 17 -2.059 -5.060 -7.919 1.00 0.00 H new ATOM 0 HA HIS A 17 0.721 -4.850 -6.895 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.952 -7.063 -7.310 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.029 -6.978 -8.760 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.272 -9.047 -6.109 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.723 -5.819 -7.270 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.468 -9.277 -4.822 1.00 0.00 H new ATOM 265 N LYS A 18 -0.359 -4.857 -10.023 1.00 0.00 N ATOM 266 CA LYS A 18 -0.030 -4.285 -11.315 1.00 0.00 C ATOM 267 C LYS A 18 -0.514 -2.844 -11.353 1.00 0.00 C ATOM 268 O LYS A 18 0.278 -1.957 -11.639 1.00 0.00 O ATOM 269 CB LYS A 18 -0.529 -5.135 -12.484 1.00 0.00 C ATOM 270 CG LYS A 18 0.391 -6.354 -12.654 1.00 0.00 C ATOM 271 CD LYS A 18 -0.156 -7.493 -13.529 1.00 0.00 C ATOM 272 CE LYS A 18 -0.527 -7.111 -14.973 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.755 -6.291 -15.076 1.00 0.00 N ATOM 0 H LYS A 18 -1.119 -5.538 -10.025 1.00 0.00 H new ATOM 0 HA LYS A 18 1.053 -4.282 -11.441 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.553 -5.460 -12.301 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.541 -4.544 -13.400 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.335 -6.015 -13.081 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.614 -6.756 -11.666 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.588 -8.288 -13.564 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.041 -7.905 -13.044 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.303 -6.563 -15.419 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.659 -8.021 -15.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.391 -6.706 -15.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.235 -6.267 -14.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.503 -5.323 -15.361 1.00 0.00 H new ATOM 287 N ALA A 19 -1.783 -2.592 -11.018 1.00 0.00 N ATOM 288 CA ALA A 19 -2.328 -1.241 -11.097 1.00 0.00 C ATOM 289 C ALA A 19 -1.565 -0.248 -10.208 1.00 0.00 C ATOM 290 O ALA A 19 -1.461 0.922 -10.569 1.00 0.00 O ATOM 291 CB ALA A 19 -3.832 -1.238 -10.829 1.00 0.00 C ATOM 0 H ALA A 19 -2.442 -3.299 -10.694 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.184 -0.890 -12.119 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.211 -0.218 -10.894 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.335 -1.860 -11.569 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.025 -1.633 -9.832 1.00 0.00 H new ATOM 297 N HIS A 20 -0.980 -0.693 -9.085 1.00 0.00 N ATOM 298 CA HIS A 20 -0.048 0.164 -8.359 1.00 0.00 C ATOM 299 C HIS A 20 1.241 0.266 -9.201 1.00 0.00 C ATOM 300 O HIS A 20 1.664 1.369 -9.560 1.00 0.00 O ATOM 301 CB HIS A 20 0.174 -0.333 -6.910 1.00 0.00 C ATOM 302 CG HIS A 20 -0.656 0.348 -5.827 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.016 0.236 -5.639 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.191 1.179 -4.829 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.347 0.973 -4.572 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.277 1.586 -4.033 1.00 0.00 N ATOM 0 H HIS A 20 -1.133 -1.614 -8.674 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.453 1.168 -8.231 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.035 -1.402 -6.879 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.228 -0.207 -6.663 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.658 -0.312 -6.212 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.839 1.470 -4.683 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.353 1.065 -4.189 1.00 0.00 H new ATOM 314 N ALA A 21 1.862 -0.872 -9.548 1.00 0.00 N ATOM 315 CA ALA A 21 3.094 -0.918 -10.340 1.00 0.00 C ATOM 316 C ALA A 21 3.099 0.036 -11.540 1.00 0.00 C ATOM 317 O ALA A 21 4.131 0.656 -11.779 1.00 0.00 O ATOM 318 CB ALA A 21 3.428 -2.342 -10.786 1.00 0.00 C ATOM 0 H ALA A 21 1.517 -1.794 -9.282 1.00 0.00 H new ATOM 0 HA ALA A 21 3.876 -0.568 -9.666 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.348 -2.334 -11.370 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.561 -2.976 -9.909 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.614 -2.732 -11.396 1.00 0.00 H new ATOM 324 N GLU A 22 1.978 0.175 -12.262 1.00 0.00 N ATOM 325 CA GLU A 22 1.809 1.139 -13.352 1.00 0.00 C ATOM 326 C GLU A 22 2.427 2.491 -13.000 1.00 0.00 C ATOM 327 O GLU A 22 3.167 3.073 -13.792 1.00 0.00 O ATOM 328 CB GLU A 22 0.318 1.379 -13.641 1.00 0.00 C ATOM 329 CG GLU A 22 -0.422 0.151 -14.178 1.00 0.00 C ATOM 330 CD GLU A 22 0.025 -0.298 -15.563 1.00 0.00 C ATOM 331 OE1 GLU A 22 0.458 0.581 -16.340 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.092 -1.517 -15.820 1.00 0.00 O ATOM 0 H GLU A 22 1.147 -0.393 -12.099 1.00 0.00 H new ATOM 0 HA GLU A 22 2.307 0.715 -14.224 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.169 1.711 -12.724 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.225 2.190 -14.363 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.285 -0.675 -13.480 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.490 0.369 -14.207 1.00 0.00 H new ATOM 339 N LYS A 23 2.082 3.013 -11.819 1.00 0.00 N ATOM 340 CA LYS A 23 2.576 4.301 -11.377 1.00 0.00 C ATOM 341 C LYS A 23 3.885 4.164 -10.616 1.00 0.00 C ATOM 342 O LYS A 23 4.706 5.076 -10.711 1.00 0.00 O ATOM 343 CB LYS A 23 1.524 5.044 -10.545 1.00 0.00 C ATOM 344 CG LYS A 23 0.408 5.624 -11.420 1.00 0.00 C ATOM 345 CD LYS A 23 0.663 7.061 -11.917 1.00 0.00 C ATOM 346 CE LYS A 23 1.859 7.243 -12.871 1.00 0.00 C ATOM 347 NZ LYS A 23 3.162 7.401 -12.175 1.00 0.00 N ATOM 0 H LYS A 23 1.459 2.553 -11.156 1.00 0.00 H new ATOM 0 HA LYS A 23 2.776 4.898 -12.267 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.093 4.362 -9.812 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.004 5.849 -9.988 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.267 4.974 -12.284 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.524 5.609 -10.855 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.236 7.415 -12.422 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.815 7.703 -11.049 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.915 6.382 -13.537 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.683 8.118 -13.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.516 8.369 -12.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.036 7.223 -11.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.848 6.722 -12.563 1.00 0.00 H new ATOM 361 N LEU A 24 4.023 3.094 -9.833 1.00 0.00 N ATOM 362 CA LEU A 24 5.113 2.882 -8.902 1.00 0.00 C ATOM 363 C LEU A 24 6.406 2.350 -9.528 1.00 0.00 C ATOM 364 O LEU A 24 7.461 2.943 -9.327 1.00 0.00 O ATOM 365 CB LEU A 24 4.618 1.909 -7.831 1.00 0.00 C ATOM 366 CG LEU A 24 3.778 2.615 -6.765 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.314 2.849 -7.120 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.769 1.727 -5.527 1.00 0.00 C ATOM 0 H LEU A 24 3.350 2.327 -9.836 1.00 0.00 H new ATOM 0 HA LEU A 24 5.383 3.856 -8.494 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.025 1.124 -8.300 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.472 1.424 -7.358 1.00 0.00 H new ATOM 0 HG LEU A 24 4.237 3.595 -6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.816 3.355 -6.293 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.251 3.468 -8.015 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.827 1.892 -7.306 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.177 2.201 -4.744 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.333 0.760 -5.776 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.790 1.584 -5.174 1.00 0.00 H new ATOM 380 N GLY A 25 6.345 1.193 -10.192 1.00 0.00 N ATOM 381 CA GLY A 25 7.508 0.339 -10.416 1.00 0.00 C ATOM 382 C GLY A 25 7.717 -0.605 -9.223 1.00 0.00 C ATOM 383 O GLY A 25 7.475 -0.227 -8.075 1.00 0.00 O ATOM 0 H GLY A 25 5.482 0.823 -10.590 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.370 -0.242 -11.328 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.396 0.954 -10.561 1.00 0.00 H new ATOM 387 N CYS A 26 8.110 -1.859 -9.484 1.00 0.00 N ATOM 388 CA CYS A 26 8.281 -2.898 -8.463 1.00 0.00 C ATOM 389 C CYS A 26 9.212 -2.408 -7.350 1.00 0.00 C ATOM 390 O CYS A 26 8.936 -2.566 -6.158 1.00 0.00 O ATOM 391 CB CYS A 26 8.829 -4.180 -9.062 1.00 0.00 C ATOM 392 SG CYS A 26 8.064 -4.717 -10.624 1.00 0.00 S ATOM 0 H CYS A 26 8.321 -2.184 -10.427 1.00 0.00 H new ATOM 0 HA CYS A 26 7.298 -3.110 -8.043 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.899 -4.052 -9.229 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.714 -4.979 -8.330 1.00 0.00 H new ATOM 397 N ASP A 27 10.306 -1.783 -7.786 1.00 0.00 N ATOM 398 CA ASP A 27 11.362 -1.150 -7.015 1.00 0.00 C ATOM 399 C ASP A 27 10.840 -0.133 -5.995 1.00 0.00 C ATOM 400 O ASP A 27 11.539 0.187 -5.038 1.00 0.00 O ATOM 401 CB ASP A 27 12.327 -0.479 -8.004 1.00 0.00 C ATOM 402 CG ASP A 27 11.608 0.464 -8.964 1.00 0.00 C ATOM 403 OD1 ASP A 27 10.769 -0.062 -9.734 1.00 0.00 O ATOM 404 OD2 ASP A 27 11.904 1.676 -8.914 1.00 0.00 O ATOM 0 H ASP A 27 10.487 -1.703 -8.787 1.00 0.00 H new ATOM 0 HA ASP A 27 11.869 -1.916 -6.428 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.083 0.077 -7.450 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.850 -1.246 -8.575 1.00 0.00 H new ATOM 409 N ALA A 28 9.623 0.389 -6.174 1.00 0.00 N ATOM 410 CA ALA A 28 9.051 1.303 -5.200 1.00 0.00 C ATOM 411 C ALA A 28 8.693 0.589 -3.893 1.00 0.00 C ATOM 412 O ALA A 28 8.704 1.221 -2.840 1.00 0.00 O ATOM 413 CB ALA A 28 7.809 1.961 -5.787 1.00 0.00 C ATOM 0 H ALA A 28 9.026 0.193 -6.977 1.00 0.00 H new ATOM 0 HA ALA A 28 9.800 2.061 -4.969 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.380 2.646 -5.056 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.081 2.513 -6.687 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.076 1.195 -6.039 1.00 0.00 H new ATOM 419 N CYS A 29 8.311 -0.693 -3.967 1.00 0.00 N ATOM 420 CA CYS A 29 7.829 -1.456 -2.816 1.00 0.00 C ATOM 421 C CYS A 29 8.835 -2.546 -2.435 1.00 0.00 C ATOM 422 O CYS A 29 9.081 -2.780 -1.254 1.00 0.00 O ATOM 423 CB CYS A 29 6.476 -2.058 -3.105 1.00 0.00 C ATOM 424 SG CYS A 29 5.177 -0.791 -3.243 1.00 0.00 S ATOM 0 H CYS A 29 8.329 -1.230 -4.834 1.00 0.00 H new ATOM 0 HA CYS A 29 7.725 -0.774 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.525 -2.629 -4.032 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.215 -2.759 -2.312 1.00 0.00 H new ATOM 429 N HIS A 30 9.391 -3.238 -3.432 1.00 0.00 N ATOM 430 CA HIS A 30 10.368 -4.298 -3.261 1.00 0.00 C ATOM 431 C HIS A 30 11.773 -3.778 -3.571 1.00 0.00 C ATOM 432 O HIS A 30 11.931 -2.677 -4.085 1.00 0.00 O ATOM 433 CB HIS A 30 10.007 -5.411 -4.242 1.00 0.00 C ATOM 434 CG HIS A 30 8.654 -6.026 -3.998 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.380 -7.023 -3.092 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.540 -5.844 -4.774 1.00 0.00 C ATOM 437 CE1 HIS A 30 7.138 -7.459 -3.346 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.577 -6.765 -4.350 1.00 0.00 N ATOM 0 H HIS A 30 9.161 -3.065 -4.410 1.00 0.00 H new ATOM 0 HA HIS A 30 10.358 -4.662 -2.234 1.00 0.00 H new ATOM 0 HB2 HIS A 30 10.036 -5.012 -5.256 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.765 -6.192 -4.185 1.00 0.00 H new ATOM 0 HD1 HIS A 30 9.005 -7.367 -2.363 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.426 -5.121 -5.568 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.652 -8.263 -2.813 1.00 0.00 H new ATOM 446 N GLU A 31 12.791 -4.604 -3.318 1.00 0.00 N ATOM 447 CA GLU A 31 14.155 -4.392 -3.774 1.00 0.00 C ATOM 448 C GLU A 31 14.787 -5.778 -3.901 1.00 0.00 C ATOM 449 O GLU A 31 14.346 -6.713 -3.230 1.00 0.00 O ATOM 450 CB GLU A 31 14.915 -3.509 -2.772 1.00 0.00 C ATOM 451 CG GLU A 31 16.272 -3.035 -3.312 1.00 0.00 C ATOM 452 CD GLU A 31 17.056 -2.284 -2.247 1.00 0.00 C ATOM 453 OE1 GLU A 31 17.489 -2.966 -1.292 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.216 -1.056 -2.408 1.00 0.00 O ATOM 0 H GLU A 31 12.680 -5.460 -2.775 1.00 0.00 H new ATOM 0 HA GLU A 31 14.188 -3.873 -4.732 1.00 0.00 H new ATOM 0 HB2 GLU A 31 14.304 -2.641 -2.522 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.070 -4.066 -1.848 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.850 -3.893 -3.655 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.117 -2.389 -4.176 1.00 0.00 H new ATOM 461 N GLY A 32 15.796 -5.917 -4.766 1.00 0.00 N ATOM 462 CA GLY A 32 16.630 -7.108 -4.874 1.00 0.00 C ATOM 463 C GLY A 32 15.907 -8.282 -5.535 1.00 0.00 C ATOM 464 O GLY A 32 16.302 -8.746 -6.603 1.00 0.00 O ATOM 0 H GLY A 32 16.058 -5.184 -5.425 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.524 -6.868 -5.449 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.961 -7.405 -3.879 1.00 0.00 H new ATOM 468 N THR A 33 14.866 -8.803 -4.890 1.00 0.00 N ATOM 469 CA THR A 33 14.052 -9.906 -5.378 1.00 0.00 C ATOM 470 C THR A 33 12.673 -9.756 -4.727 1.00 0.00 C ATOM 471 O THR A 33 12.582 -9.827 -3.501 1.00 0.00 O ATOM 472 CB THR A 33 14.719 -11.243 -5.014 1.00 0.00 C ATOM 473 OG1 THR A 33 16.013 -11.319 -5.582 1.00 0.00 O ATOM 474 CG2 THR A 33 13.914 -12.440 -5.526 1.00 0.00 C ATOM 0 H THR A 33 14.558 -8.455 -3.982 1.00 0.00 H new ATOM 0 HA THR A 33 13.951 -9.891 -6.463 1.00 0.00 H new ATOM 0 HB THR A 33 14.770 -11.281 -3.926 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.426 -12.174 -5.341 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.420 -13.365 -5.248 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.918 -12.424 -5.084 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.830 -12.385 -6.611 1.00 0.00 H new ATOM 482 N PRO A 34 11.599 -9.519 -5.497 1.00 0.00 N ATOM 483 CA PRO A 34 10.295 -9.206 -4.939 1.00 0.00 C ATOM 484 C PRO A 34 9.619 -10.492 -4.457 1.00 0.00 C ATOM 485 O PRO A 34 8.672 -10.971 -5.066 1.00 0.00 O ATOM 486 CB PRO A 34 9.543 -8.522 -6.083 1.00 0.00 C ATOM 487 CG PRO A 34 10.094 -9.224 -7.323 1.00 0.00 C ATOM 488 CD PRO A 34 11.560 -9.453 -6.951 1.00 0.00 C ATOM 0 HA PRO A 34 10.333 -8.555 -4.066 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.465 -8.651 -5.992 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.735 -7.449 -6.108 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.575 -10.161 -7.523 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.994 -8.608 -8.216 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.935 -10.376 -7.394 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.188 -8.643 -7.322 1.00 0.00 H new ATOM 496 N ALA A 35 10.128 -11.078 -3.373 1.00 0.00 N ATOM 497 CA ALA A 35 9.684 -12.391 -2.919 1.00 0.00 C ATOM 498 C ALA A 35 8.269 -12.360 -2.340 1.00 0.00 C ATOM 499 O ALA A 35 7.457 -13.232 -2.631 1.00 0.00 O ATOM 500 CB ALA A 35 10.683 -12.952 -1.907 1.00 0.00 C ATOM 0 H ALA A 35 10.853 -10.658 -2.791 1.00 0.00 H new ATOM 0 HA ALA A 35 9.645 -13.050 -3.787 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.348 -13.933 -1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.663 -13.045 -2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.752 -12.279 -1.052 1.00 0.00 H new ATOM 506 N LYS A 36 8.030 -11.369 -1.481 1.00 0.00 N ATOM 507 CA LYS A 36 6.868 -11.058 -0.665 1.00 0.00 C ATOM 508 C LYS A 36 7.174 -9.772 0.117 1.00 0.00 C ATOM 509 O LYS A 36 8.280 -9.250 -0.015 1.00 0.00 O ATOM 510 CB LYS A 36 6.506 -12.247 0.223 1.00 0.00 C ATOM 511 CG LYS A 36 7.553 -12.616 1.284 1.00 0.00 C ATOM 512 CD LYS A 36 7.204 -12.090 2.682 1.00 0.00 C ATOM 513 CE LYS A 36 5.996 -12.815 3.308 1.00 0.00 C ATOM 514 NZ LYS A 36 5.323 -11.990 4.336 1.00 0.00 N ATOM 0 H LYS A 36 8.756 -10.670 -1.324 1.00 0.00 H new ATOM 0 HA LYS A 36 5.985 -10.878 -1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.564 -12.030 0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.335 -13.116 -0.413 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.653 -13.701 1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.522 -12.217 0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.069 -12.205 3.335 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.990 -11.023 2.621 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.282 -13.071 2.525 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.328 -13.752 3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.507 -12.509 4.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.991 -11.780 5.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.997 -11.100 3.908 1.00 0.00 H new ATOM 528 N ILE A 37 6.228 -9.276 0.927 1.00 0.00 N ATOM 529 CA ILE A 37 6.427 -8.175 1.875 1.00 0.00 C ATOM 530 C ILE A 37 5.746 -8.571 3.195 1.00 0.00 C ATOM 531 O ILE A 37 4.987 -9.545 3.230 1.00 0.00 O ATOM 532 CB ILE A 37 5.896 -6.843 1.288 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.589 -6.561 -0.060 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.089 -5.650 2.243 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.372 -5.155 -0.631 1.00 0.00 C ATOM 0 H ILE A 37 5.276 -9.642 0.940 1.00 0.00 H new ATOM 0 HA ILE A 37 7.486 -8.004 2.067 1.00 0.00 H new ATOM 0 HB ILE A 37 4.822 -6.957 1.142 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.660 -6.724 0.061 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.236 -7.289 -0.790 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.698 -4.745 1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.555 -5.839 3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.151 -5.521 2.454 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.901 -5.062 -1.579 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.307 -4.988 -0.792 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.753 -4.414 0.072 1.00 0.00 H new ATOM 547 N ALA A 38 6.060 -7.877 4.294 1.00 0.00 N ATOM 548 CA ALA A 38 5.377 -7.984 5.577 1.00 0.00 C ATOM 549 C ALA A 38 4.470 -6.762 5.755 1.00 0.00 C ATOM 550 O ALA A 38 4.903 -5.732 6.266 1.00 0.00 O ATOM 551 CB ALA A 38 6.411 -8.080 6.704 1.00 0.00 C ATOM 0 H ALA A 38 6.825 -7.203 4.310 1.00 0.00 H new ATOM 0 HA ALA A 38 4.763 -8.884 5.609 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.898 -8.160 7.662 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.035 -8.961 6.552 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.037 -7.188 6.701 1.00 0.00 H new ATOM 557 N ILE A 39 3.222 -6.867 5.294 1.00 0.00 N ATOM 558 CA ILE A 39 2.197 -5.857 5.507 1.00 0.00 C ATOM 559 C ILE A 39 1.369 -6.278 6.721 1.00 0.00 C ATOM 560 O ILE A 39 0.715 -7.318 6.694 1.00 0.00 O ATOM 561 CB ILE A 39 1.374 -5.699 4.219 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.255 -5.165 3.077 1.00 0.00 C ATOM 563 CG2 ILE A 39 0.151 -4.799 4.410 1.00 0.00 C ATOM 564 CD1 ILE A 39 3.032 -3.881 3.392 1.00 0.00 C ATOM 0 H ILE A 39 2.896 -7.669 4.755 1.00 0.00 H new ATOM 0 HA ILE A 39 2.619 -4.875 5.723 1.00 0.00 H new ATOM 0 HB ILE A 39 1.006 -6.691 3.956 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.967 -5.941 2.797 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.623 -4.983 2.208 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.394 -4.722 3.469 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.500 -5.227 5.173 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.475 -3.807 4.724 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.621 -3.589 2.522 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.332 -3.083 3.640 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.697 -4.056 4.238 1.00 0.00 H new ATOM 576 N ASP A 40 1.434 -5.482 7.791 1.00 0.00 N ATOM 577 CA ASP A 40 0.823 -5.756 9.082 1.00 0.00 C ATOM 578 C ASP A 40 0.556 -4.442 9.810 1.00 0.00 C ATOM 579 O ASP A 40 1.026 -3.382 9.385 1.00 0.00 O ATOM 580 CB ASP A 40 1.743 -6.649 9.928 1.00 0.00 C ATOM 581 CG ASP A 40 3.098 -6.008 10.220 1.00 0.00 C ATOM 582 OD1 ASP A 40 3.116 -4.884 10.775 1.00 0.00 O ATOM 583 OD2 ASP A 40 4.101 -6.655 9.858 1.00 0.00 O ATOM 0 H ASP A 40 1.936 -4.594 7.775 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.120 -6.279 8.925 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.247 -6.881 10.870 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.900 -7.594 9.409 1.00 0.00 H new ATOM 588 N LYS A 41 -0.188 -4.526 10.916 1.00 0.00 N ATOM 589 CA LYS A 41 -0.503 -3.409 11.794 1.00 0.00 C ATOM 590 C LYS A 41 0.740 -2.948 12.568 1.00 0.00 C ATOM 591 O LYS A 41 0.813 -3.097 13.786 1.00 0.00 O ATOM 592 CB LYS A 41 -1.656 -3.784 12.739 1.00 0.00 C ATOM 593 CG LYS A 41 -2.151 -2.548 13.511 1.00 0.00 C ATOM 594 CD LYS A 41 -3.074 -2.958 14.664 1.00 0.00 C ATOM 595 CE LYS A 41 -3.550 -1.735 15.461 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.454 -1.091 16.218 1.00 0.00 N ATOM 0 H LYS A 41 -0.599 -5.405 11.230 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.830 -2.567 11.184 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.477 -4.214 12.166 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.323 -4.548 13.441 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.298 -1.993 13.902 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.683 -1.880 12.834 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.936 -3.495 14.269 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.548 -3.644 15.327 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.991 -1.009 14.778 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.335 -2.039 16.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.845 -0.347 16.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.972 -1.802 16.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.773 -0.670 15.553 1.00 0.00 H new ATOM 610 N LYS A 42 1.651 -2.302 11.848 1.00 0.00 N ATOM 611 CA LYS A 42 2.780 -1.507 12.303 1.00 0.00 C ATOM 612 C LYS A 42 3.619 -1.250 11.061 1.00 0.00 C ATOM 613 O LYS A 42 3.845 -0.094 10.713 1.00 0.00 O ATOM 614 CB LYS A 42 3.600 -2.176 13.420 1.00 0.00 C ATOM 615 CG LYS A 42 4.801 -1.318 13.855 1.00 0.00 C ATOM 616 CD LYS A 42 5.777 -2.114 14.734 1.00 0.00 C ATOM 617 CE LYS A 42 5.139 -2.593 16.049 1.00 0.00 C ATOM 618 NZ LYS A 42 6.077 -3.406 16.850 1.00 0.00 N ATOM 0 H LYS A 42 1.610 -2.327 10.829 1.00 0.00 H new ATOM 0 HA LYS A 42 2.430 -0.583 12.762 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.956 -2.359 14.280 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.956 -3.147 13.075 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.324 -0.949 12.973 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.446 -0.445 14.403 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.140 -2.977 14.176 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.644 -1.493 14.961 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.817 -1.730 16.632 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.247 -3.179 15.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.610 -3.710 17.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.365 -4.243 16.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.917 -2.838 17.083 1.00 0.00 H new ATOM 632 N SER A 43 4.043 -2.315 10.374 1.00 0.00 N ATOM 633 CA SER A 43 4.820 -2.163 9.157 1.00 0.00 C ATOM 634 C SER A 43 4.021 -1.363 8.127 1.00 0.00 C ATOM 635 O SER A 43 4.494 -0.313 7.692 1.00 0.00 O ATOM 636 CB SER A 43 5.299 -3.531 8.657 1.00 0.00 C ATOM 637 OG SER A 43 6.253 -4.033 9.575 1.00 0.00 O ATOM 0 H SER A 43 3.859 -3.281 10.643 1.00 0.00 H new ATOM 0 HA SER A 43 5.725 -1.588 9.353 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.458 -4.219 8.570 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.740 -3.439 7.664 1.00 0.00 H new ATOM 0 HG SER A 43 6.569 -4.909 9.271 1.00 0.00 H new ATOM 643 N ALA A 44 2.793 -1.800 7.808 1.00 0.00 N ATOM 644 CA ALA A 44 1.858 -1.119 6.906 1.00 0.00 C ATOM 645 C ALA A 44 1.799 0.384 7.184 1.00 0.00 C ATOM 646 O ALA A 44 1.818 1.221 6.290 1.00 0.00 O ATOM 647 CB ALA A 44 0.456 -1.714 7.069 1.00 0.00 C ATOM 0 H ALA A 44 2.413 -2.668 8.185 1.00 0.00 H new ATOM 0 HA ALA A 44 2.215 -1.266 5.887 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.235 -1.205 6.397 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.481 -2.777 6.827 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.123 -1.584 8.099 1.00 0.00 H new ATOM 653 N HIS A 45 1.722 0.725 8.461 1.00 0.00 N ATOM 654 CA HIS A 45 1.487 2.081 8.916 1.00 0.00 C ATOM 655 C HIS A 45 2.773 2.899 9.038 1.00 0.00 C ATOM 656 O HIS A 45 2.710 4.044 9.484 1.00 0.00 O ATOM 657 CB HIS A 45 0.753 2.008 10.251 1.00 0.00 C ATOM 658 CG HIS A 45 -0.737 1.799 10.160 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.579 2.034 11.213 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.510 1.476 9.064 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.827 1.853 10.774 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.852 1.521 9.471 1.00 0.00 N ATOM 0 H HIS A 45 1.823 0.053 9.222 1.00 0.00 H new ATOM 0 HA HIS A 45 0.882 2.601 8.173 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.181 1.195 10.838 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.940 2.931 10.800 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.304 2.299 12.159 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.149 1.233 8.075 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.708 1.960 11.390 1.00 0.00 H new ATOM 670 N LYS A 46 3.922 2.343 8.647 1.00 0.00 N ATOM 671 CA LYS A 46 5.154 3.099 8.541 1.00 0.00 C ATOM 672 C LYS A 46 5.331 3.459 7.063 1.00 0.00 C ATOM 673 O LYS A 46 4.390 3.933 6.429 1.00 0.00 O ATOM 674 CB LYS A 46 6.307 2.288 9.157 1.00 0.00 C ATOM 675 CG LYS A 46 7.483 3.207 9.520 1.00 0.00 C ATOM 676 CD LYS A 46 8.763 2.393 9.753 1.00 0.00 C ATOM 677 CE LYS A 46 10.003 3.287 9.920 1.00 0.00 C ATOM 678 NZ LYS A 46 9.922 4.164 11.106 1.00 0.00 N ATOM 0 H LYS A 46 4.016 1.358 8.398 1.00 0.00 H new ATOM 0 HA LYS A 46 5.137 4.032 9.104 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.957 1.768 10.049 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.639 1.525 8.453 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.647 3.928 8.719 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.241 3.776 10.417 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.641 1.776 10.643 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.917 1.715 8.913 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.890 2.659 9.999 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.125 3.901 9.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.783 4.743 11.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.092 4.785 11.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.833 3.582 11.963 1.00 0.00 H new ATOM 692 N ASP A 47 6.520 3.218 6.508 1.00 0.00 N ATOM 693 CA ASP A 47 6.835 3.536 5.128 1.00 0.00 C ATOM 694 C ASP A 47 5.894 2.794 4.175 1.00 0.00 C ATOM 695 O ASP A 47 5.323 3.388 3.262 1.00 0.00 O ATOM 696 CB ASP A 47 8.298 3.189 4.865 1.00 0.00 C ATOM 697 CG ASP A 47 8.655 3.548 3.433 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.785 4.764 3.175 1.00 0.00 O ATOM 699 OD2 ASP A 47 8.779 2.597 2.636 1.00 0.00 O ATOM 0 H ASP A 47 7.295 2.792 7.016 1.00 0.00 H new ATOM 0 HA ASP A 47 6.690 4.601 4.949 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.941 3.731 5.558 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.467 2.126 5.038 1.00 0.00 H new ATOM 704 N ALA A 48 5.730 1.496 4.454 1.00 0.00 N ATOM 705 CA ALA A 48 4.947 0.521 3.707 1.00 0.00 C ATOM 706 C ALA A 48 3.724 1.117 3.008 1.00 0.00 C ATOM 707 O ALA A 48 3.649 1.061 1.781 1.00 0.00 O ATOM 708 CB ALA A 48 4.523 -0.597 4.660 1.00 0.00 C ATOM 0 H ALA A 48 6.176 1.075 5.269 1.00 0.00 H new ATOM 0 HA ALA A 48 5.581 0.136 2.909 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.935 -1.336 4.115 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.409 -1.075 5.078 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.922 -0.179 5.467 1.00 0.00 H new ATOM 714 N CYS A 49 2.757 1.635 3.776 1.00 0.00 N ATOM 715 CA CYS A 49 1.556 2.261 3.243 1.00 0.00 C ATOM 716 C CYS A 49 1.543 3.754 3.605 1.00 0.00 C ATOM 717 O CYS A 49 1.656 4.585 2.707 1.00 0.00 O ATOM 718 CB CYS A 49 0.281 1.538 3.622 1.00 0.00 C ATOM 719 SG CYS A 49 0.246 -0.261 3.390 1.00 0.00 S ATOM 0 H CYS A 49 2.794 1.628 4.795 1.00 0.00 H new ATOM 0 HA CYS A 49 1.588 2.179 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.074 1.747 4.671 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.536 1.969 3.044 1.00 0.00 H new ATOM 724 N LYS A 50 1.388 4.147 4.883 1.00 0.00 N ATOM 725 CA LYS A 50 1.422 5.558 5.267 1.00 0.00 C ATOM 726 C LYS A 50 2.792 6.250 5.107 1.00 0.00 C ATOM 727 O LYS A 50 3.354 6.733 6.090 1.00 0.00 O ATOM 728 CB LYS A 50 0.930 5.704 6.714 1.00 0.00 C ATOM 729 CG LYS A 50 -0.560 5.384 6.881 1.00 0.00 C ATOM 730 CD LYS A 50 -1.130 6.226 8.031 1.00 0.00 C ATOM 731 CE LYS A 50 -1.388 7.680 7.582 1.00 0.00 C ATOM 732 NZ LYS A 50 -1.426 8.628 8.716 1.00 0.00 N ATOM 0 H LYS A 50 1.239 3.504 5.661 1.00 0.00 H new ATOM 0 HA LYS A 50 0.761 6.069 4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.511 5.043 7.357 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.116 6.723 7.053 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.096 5.598 5.957 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.695 4.323 7.089 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.060 5.781 8.385 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.434 6.219 8.870 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.608 7.985 6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.334 7.727 7.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.602 9.589 8.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.188 8.357 9.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.515 8.606 9.217 1.00 0.00 H new ATOM 746 N THR A 51 3.279 6.430 3.878 1.00 0.00 N ATOM 747 CA THR A 51 4.286 7.435 3.533 1.00 0.00 C ATOM 748 C THR A 51 4.077 7.829 2.071 1.00 0.00 C ATOM 749 O THR A 51 3.543 8.906 1.792 1.00 0.00 O ATOM 750 CB THR A 51 5.713 6.943 3.846 1.00 0.00 C ATOM 751 OG1 THR A 51 5.901 6.927 5.248 1.00 0.00 O ATOM 752 CG2 THR A 51 6.805 7.854 3.276 1.00 0.00 C ATOM 0 H THR A 51 2.979 5.871 3.080 1.00 0.00 H new ATOM 0 HA THR A 51 4.166 8.326 4.150 1.00 0.00 H new ATOM 0 HB THR A 51 5.801 5.956 3.391 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.040 7.068 5.695 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.785 7.451 3.532 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.706 7.906 2.192 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.702 8.854 3.698 1.00 0.00 H new ATOM 760 N CYS A 52 4.451 6.950 1.138 1.00 0.00 N ATOM 761 CA CYS A 52 4.085 7.124 -0.258 1.00 0.00 C ATOM 762 C CYS A 52 2.563 7.042 -0.334 1.00 0.00 C ATOM 763 O CYS A 52 2.015 5.992 -0.021 1.00 0.00 O ATOM 764 CB CYS A 52 4.688 6.034 -1.101 1.00 0.00 C ATOM 765 SG CYS A 52 4.090 6.256 -2.800 1.00 0.00 S ATOM 0 H CYS A 52 5.005 6.115 1.329 1.00 0.00 H new ATOM 0 HA CYS A 52 4.452 8.080 -0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.776 6.084 -1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.402 5.054 -0.720 1.00 0.00 H new ATOM 770 N HIS A 53 1.899 8.151 -0.685 1.00 0.00 N ATOM 771 CA HIS A 53 0.447 8.293 -0.820 1.00 0.00 C ATOM 772 C HIS A 53 0.082 9.773 -0.861 1.00 0.00 C ATOM 773 O HIS A 53 -0.656 10.215 -1.740 1.00 0.00 O ATOM 774 CB HIS A 53 -0.330 7.585 0.309 1.00 0.00 C ATOM 775 CG HIS A 53 -1.023 6.323 -0.148 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.254 5.866 0.256 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.565 5.457 -1.101 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.509 4.741 -0.435 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.498 4.438 -1.268 1.00 0.00 N ATOM 0 H HIS A 53 2.390 9.020 -0.894 1.00 0.00 H new ATOM 0 HA HIS A 53 0.157 7.808 -1.752 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.359 7.341 1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.071 8.272 0.717 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.862 6.300 0.951 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.368 5.548 -1.637 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.411 4.155 -0.334 1.00 0.00 H new ATOM 787 N LYS A 54 0.615 10.541 0.090 1.00 0.00 N ATOM 788 CA LYS A 54 0.450 11.989 0.137 1.00 0.00 C ATOM 789 C LYS A 54 1.210 12.649 -1.019 1.00 0.00 C ATOM 790 O LYS A 54 2.259 13.258 -0.797 1.00 0.00 O ATOM 791 CB LYS A 54 0.856 12.551 1.501 1.00 0.00 C ATOM 792 CG LYS A 54 2.145 11.914 2.022 1.00 0.00 C ATOM 793 CD LYS A 54 2.846 12.845 3.016 1.00 0.00 C ATOM 794 CE LYS A 54 3.978 13.658 2.367 1.00 0.00 C ATOM 795 NZ LYS A 54 3.523 14.486 1.229 1.00 0.00 N ATOM 0 H LYS A 54 1.178 10.169 0.855 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.607 12.225 0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.990 13.630 1.423 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.052 12.381 2.217 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.917 10.964 2.505 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.812 11.696 1.188 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.114 13.528 3.447 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.252 12.254 3.837 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.430 14.304 3.120 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.756 12.976 2.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.267 15.168 0.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.323 13.874 0.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.659 15.000 1.497 1.00 0.00 H new ATOM 809 N SER A 55 0.693 12.506 -2.240 1.00 0.00 N ATOM 810 CA SER A 55 1.297 13.006 -3.463 1.00 0.00 C ATOM 811 C SER A 55 0.210 13.649 -4.328 1.00 0.00 C ATOM 812 O SER A 55 0.039 14.864 -4.275 1.00 0.00 O ATOM 813 CB SER A 55 2.059 11.861 -4.148 1.00 0.00 C ATOM 814 OG SER A 55 2.596 12.261 -5.392 1.00 0.00 O ATOM 0 H SER A 55 -0.189 12.021 -2.404 1.00 0.00 H new ATOM 0 HA SER A 55 2.032 13.787 -3.266 1.00 0.00 H new ATOM 0 HB2 SER A 55 2.864 11.519 -3.497 1.00 0.00 H new ATOM 0 HB3 SER A 55 1.388 11.015 -4.296 1.00 0.00 H new ATOM 0 HG SER A 55 3.075 11.509 -5.799 1.00 0.00 H new ATOM 820 N ASN A 56 -0.529 12.850 -5.103 1.00 0.00 N ATOM 821 CA ASN A 56 -1.581 13.361 -5.977 1.00 0.00 C ATOM 822 C ASN A 56 -2.836 13.627 -5.150 1.00 0.00 C ATOM 823 O ASN A 56 -3.224 14.774 -4.945 1.00 0.00 O ATOM 824 CB ASN A 56 -1.876 12.368 -7.114 1.00 0.00 C ATOM 825 CG ASN A 56 -0.811 12.365 -8.209 1.00 0.00 C ATOM 826 OD1 ASN A 56 -0.096 13.340 -8.410 1.00 0.00 O ATOM 827 ND2 ASN A 56 -0.694 11.262 -8.941 1.00 0.00 N ATOM 0 H ASN A 56 -0.414 11.837 -5.140 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.248 14.293 -6.433 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -1.960 11.364 -6.697 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.842 12.611 -7.557 1.00 0.00 H new ATOM 0 HD21 ASN A 56 0.001 11.216 -9.686 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -1.299 10.462 -8.757 1.00 0.00 H new ATOM 834 N ASN A 57 -3.474 12.554 -4.681 1.00 0.00 N ATOM 835 CA ASN A 57 -4.685 12.644 -3.878 1.00 0.00 C ATOM 836 C ASN A 57 -4.286 12.768 -2.410 1.00 0.00 C ATOM 837 O ASN A 57 -3.105 12.696 -2.067 1.00 0.00 O ATOM 838 CB ASN A 57 -5.576 11.412 -4.119 1.00 0.00 C ATOM 839 CG ASN A 57 -5.858 11.176 -5.601 1.00 0.00 C ATOM 840 OD1 ASN A 57 -5.873 12.110 -6.396 1.00 0.00 O ATOM 841 ND2 ASN A 57 -6.021 9.917 -5.984 1.00 0.00 N ATOM 0 H ASN A 57 -3.162 11.598 -4.850 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.264 13.522 -4.163 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.092 10.530 -3.699 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.520 11.541 -3.589 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.165 9.698 -6.970 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.002 9.167 -5.293 1.00 0.00 H new ATOM 848 N GLY A 58 -5.282 12.903 -1.530 1.00 0.00 N ATOM 849 CA GLY A 58 -5.084 12.960 -0.089 1.00 0.00 C ATOM 850 C GLY A 58 -5.715 11.759 0.619 1.00 0.00 C ATOM 851 O GLY A 58 -6.652 11.941 1.395 1.00 0.00 O ATOM 0 H GLY A 58 -6.261 12.976 -1.808 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -4.017 12.992 0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -5.517 13.881 0.301 1.00 0.00 H new ATOM 855 N PRO A 59 -5.207 10.530 0.417 1.00 0.00 N ATOM 856 CA PRO A 59 -5.700 9.349 1.111 1.00 0.00 C ATOM 857 C PRO A 59 -5.138 9.244 2.539 1.00 0.00 C ATOM 858 O PRO A 59 -5.458 8.320 3.287 1.00 0.00 O ATOM 859 CB PRO A 59 -5.241 8.170 0.249 1.00 0.00 C ATOM 860 CG PRO A 59 -3.888 8.673 -0.247 1.00 0.00 C ATOM 861 CD PRO A 59 -4.148 10.155 -0.507 1.00 0.00 C ATOM 0 HA PRO A 59 -6.783 9.378 1.231 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.151 7.249 0.826 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.930 7.967 -0.571 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.105 8.525 0.497 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.571 8.154 -1.152 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -3.249 10.747 -0.336 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.450 10.325 -1.540 1.00 0.00 H new ATOM 869 N THR A 60 -4.303 10.195 2.952 1.00 0.00 N ATOM 870 CA THR A 60 -3.751 10.259 4.296 1.00 0.00 C ATOM 871 C THR A 60 -4.830 10.806 5.242 1.00 0.00 C ATOM 872 O THR A 60 -4.693 11.887 5.806 1.00 0.00 O ATOM 873 CB THR A 60 -2.488 11.124 4.223 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.602 10.561 3.274 1.00 0.00 O ATOM 875 CG2 THR A 60 -1.711 11.225 5.541 1.00 0.00 C ATOM 0 H THR A 60 -3.988 10.954 2.348 1.00 0.00 H new ATOM 0 HA THR A 60 -3.464 9.285 4.691 1.00 0.00 H new ATOM 0 HB THR A 60 -2.832 12.124 3.959 1.00 0.00 H new ATOM 0 HG1 THR A 60 -0.678 10.763 3.529 1.00 0.00 H new ATOM 0 HG21 THR A 60 -0.833 11.855 5.398 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.351 11.662 6.308 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.396 10.230 5.855 1.00 0.00 H new ATOM 883 N LYS A 61 -5.920 10.051 5.390 1.00 0.00 N ATOM 884 CA LYS A 61 -7.090 10.426 6.178 1.00 0.00 C ATOM 885 C LYS A 61 -7.828 9.184 6.696 1.00 0.00 C ATOM 886 O LYS A 61 -9.031 9.243 6.930 1.00 0.00 O ATOM 887 CB LYS A 61 -7.998 11.375 5.382 1.00 0.00 C ATOM 888 CG LYS A 61 -8.389 10.720 4.062 1.00 0.00 C ATOM 889 CD LYS A 61 -9.354 11.553 3.208 1.00 0.00 C ATOM 890 CE LYS A 61 -10.767 11.582 3.810 1.00 0.00 C ATOM 891 NZ LYS A 61 -11.738 12.252 2.918 1.00 0.00 N ATOM 0 H LYS A 61 -6.013 9.135 4.951 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.759 10.975 7.060 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.891 11.611 5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.482 12.316 5.194 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.485 10.526 3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.848 9.754 4.271 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.975 12.571 3.120 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.397 11.140 2.200 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.098 10.562 4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.741 12.098 4.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.678 12.249 3.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -11.437 13.233 2.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.783 11.745 2.011 1.00 0.00 H new ATOM 905 N CYS A 62 -7.107 8.060 6.822 1.00 0.00 N ATOM 906 CA CYS A 62 -7.604 6.738 7.215 1.00 0.00 C ATOM 907 C CYS A 62 -8.528 6.160 6.131 1.00 0.00 C ATOM 908 O CYS A 62 -8.174 5.185 5.461 1.00 0.00 O ATOM 909 CB CYS A 62 -8.191 6.721 8.619 1.00 0.00 C ATOM 910 SG CYS A 62 -7.137 7.468 9.922 1.00 0.00 S ATOM 0 H CYS A 62 -6.103 8.052 6.641 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.752 6.061 7.282 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -9.146 7.247 8.602 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.402 5.687 8.894 1.00 0.00 H new ATOM 915 N GLY A 63 -9.660 6.834 5.907 1.00 0.00 N ATOM 916 CA GLY A 63 -10.646 6.563 4.869 1.00 0.00 C ATOM 917 C GLY A 63 -10.033 6.344 3.483 1.00 0.00 C ATOM 918 O GLY A 63 -10.592 5.655 2.635 1.00 0.00 O ATOM 0 H GLY A 63 -9.924 7.632 6.484 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.220 5.679 5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.347 7.396 4.819 1.00 0.00 H new ATOM 922 N GLY A 64 -8.879 6.971 3.231 1.00 0.00 N ATOM 923 CA GLY A 64 -8.171 6.883 1.967 1.00 0.00 C ATOM 924 C GLY A 64 -7.784 5.455 1.581 1.00 0.00 C ATOM 925 O GLY A 64 -7.725 5.146 0.393 1.00 0.00 O ATOM 0 H GLY A 64 -8.410 7.562 3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.795 7.307 1.180 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.269 7.493 2.022 1.00 0.00 H new ATOM 929 N CYS A 65 -7.483 4.605 2.570 1.00 0.00 N ATOM 930 CA CYS A 65 -7.183 3.194 2.340 1.00 0.00 C ATOM 931 C CYS A 65 -8.378 2.376 2.805 1.00 0.00 C ATOM 932 O CYS A 65 -8.971 1.630 2.030 1.00 0.00 O ATOM 933 CB CYS A 65 -5.925 2.782 3.067 1.00 0.00 C ATOM 934 SG CYS A 65 -4.476 3.352 2.136 1.00 0.00 S ATOM 0 H CYS A 65 -7.442 4.880 3.551 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.005 3.020 1.279 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.916 3.207 4.071 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.895 1.698 3.180 1.00 0.00 H new ATOM 939 N HIS A 66 -8.712 2.512 4.087 1.00 0.00 N ATOM 940 CA HIS A 66 -9.758 1.736 4.722 1.00 0.00 C ATOM 941 C HIS A 66 -11.112 2.308 4.330 1.00 0.00 C ATOM 942 O HIS A 66 -11.380 3.457 4.650 1.00 0.00 O ATOM 943 CB HIS A 66 -9.557 1.818 6.237 1.00 0.00 C ATOM 944 CG HIS A 66 -8.264 1.193 6.677 1.00 0.00 C ATOM 945 ND1 HIS A 66 -7.956 -0.143 6.606 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.194 1.840 7.225 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.731 -0.303 7.128 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.225 0.879 7.532 1.00 0.00 N ATOM 0 H HIS A 66 -8.255 3.173 4.715 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.718 0.694 4.405 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.577 2.863 6.548 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.387 1.321 6.739 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.550 -0.880 6.226 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.111 2.904 7.392 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.219 -1.250 7.213 1.00 0.00 H new ATOM 956 N ILE A 67 -11.977 1.534 3.671 1.00 0.00 N ATOM 957 CA ILE A 67 -13.308 2.017 3.314 1.00 0.00 C ATOM 958 C ILE A 67 -14.135 2.246 4.592 1.00 0.00 C ATOM 959 O ILE A 67 -14.852 1.347 5.029 1.00 0.00 O ATOM 960 CB ILE A 67 -13.992 1.042 2.330 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.166 0.900 1.035 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.404 1.537 1.964 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.585 -0.320 0.206 1.00 0.00 C ATOM 0 H ILE A 67 -11.780 0.578 3.377 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.227 2.974 2.799 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.061 0.074 2.825 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -13.281 1.802 0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.109 0.818 1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.867 0.835 1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.010 1.608 2.867 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.335 2.519 1.495 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.974 -0.375 -0.695 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.445 -1.226 0.796 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.635 -0.227 -0.073 1.00 0.00 H new ATOM 975 N LYS A 68 -14.039 3.446 5.177 1.00 0.00 N ATOM 976 CA LYS A 68 -14.853 3.970 6.261 1.00 0.00 C ATOM 977 C LYS A 68 -14.502 5.456 6.400 1.00 0.00 C ATOM 978 O LYS A 68 -13.741 5.937 5.529 1.00 0.00 O ATOM 979 CB LYS A 68 -14.615 3.185 7.562 1.00 0.00 C ATOM 980 CG LYS A 68 -15.595 3.610 8.666 1.00 0.00 C ATOM 981 CD LYS A 68 -16.011 2.401 9.512 1.00 0.00 C ATOM 982 CE LYS A 68 -17.075 2.786 10.547 1.00 0.00 C ATOM 983 NZ LYS A 68 -17.664 1.590 11.179 1.00 0.00 N ATOM 984 OXT LYS A 68 -14.997 6.085 7.362 1.00 0.00 O ATOM 0 H LYS A 68 -13.335 4.120 4.877 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.916 3.859 6.046 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -14.724 2.118 7.369 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.592 3.344 7.902 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -15.130 4.363 9.302 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -16.477 4.069 8.220 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -16.399 1.616 8.863 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -15.138 1.992 10.020 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -16.629 3.422 11.312 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -17.860 3.370 10.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -18.380 1.882 11.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -18.110 0.997 10.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -16.917 1.047 11.658 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.821 -7.111 -5.132 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.208 -9.746 -2.965 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.234 -9.203 -7.436 1.00 0.00 C HETATM 1002 CHC HEC A 69 5.068 -4.423 -7.334 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.552 -4.912 -2.720 1.00 0.00 C HETATM 1004 NA HEC A 69 5.203 -9.099 -5.172 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.861 -9.985 -4.184 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.236 -11.294 -4.650 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.860 -11.147 -5.868 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.787 -9.748 -6.224 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.519 -12.254 -6.658 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.855 -12.593 -3.989 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.349 -12.892 -4.079 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.794 -12.680 -5.488 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.954 -11.765 -5.643 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.222 -13.438 -6.384 1.00 0.00 O HETATM 1015 NB HEC A 69 5.546 -6.851 -7.034 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.089 -7.851 -7.779 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.495 -7.278 -9.042 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.141 -5.942 -9.031 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.543 -5.674 -7.741 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.173 -8.039 -10.157 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.326 -4.935 -10.157 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.463 -5.232 -11.387 1.00 0.00 C HETATM 1023 NC HEC A 69 4.392 -5.038 -5.041 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.579 -4.155 -6.062 1.00 0.00 C HETATM 1025 C2C HEC A 69 4.152 -2.851 -5.602 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.850 -2.976 -4.265 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.906 -4.382 -3.949 1.00 0.00 C HETATM 1028 CMC HEC A 69 4.030 -1.582 -6.412 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.699 -1.849 -3.256 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.409 -1.039 -3.403 1.00 0.00 C HETATM 1031 ND HEC A 69 4.024 -7.293 -3.184 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.578 -6.260 -2.426 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.081 -6.796 -1.190 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.224 -8.163 -1.255 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.857 -8.471 -2.519 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.477 -5.989 -0.062 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.716 -9.127 -0.212 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.188 -9.246 -0.243 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.629 -9.661 1.108 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.188 -10.606 1.126 1.00 0.00 O HETATM 1041 O2D HEC A 69 1.010 -9.014 2.107 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.210 -5.270 0.304 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.598 -5.457 -0.425 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.188 -6.657 0.749 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 5.003 -1.322 -6.829 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.317 -1.735 -7.222 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.682 -0.773 -5.770 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.116 -8.450 -9.796 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.526 -8.851 -10.489 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.367 -7.365 -10.992 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.322 -12.694 -6.067 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.781 -13.020 -6.896 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.930 -11.847 -7.582 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.754 -8.290 -0.538 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.895 -9.976 -0.998 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.375 -0.586 -4.394 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.550 -1.697 -3.276 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.382 -0.256 -2.645 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.719 -6.215 -11.782 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.410 -5.217 -11.105 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.645 -4.475 -12.150 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.167 -13.922 -3.771 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.812 -12.251 -3.380 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.160 -10.108 -0.377 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.035 -8.795 0.776 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.410 -13.408 -4.454 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.152 -12.562 -2.941 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.234 -4.223 -1.938 1.00 0.00 H new HETATM 0 HHC HEC A 69 5.082 -3.609 -8.059 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.721 -9.866 -8.151 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.962 -10.600 -2.334 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.568 -9.361 2.910 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.639 -13.378 -7.169 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.377 2.957 -2.561 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.836 4.567 -4.364 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.747 1.200 -0.743 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.161 1.528 -0.627 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.083 4.828 -4.230 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.425 2.886 -2.560 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.216 3.638 -3.381 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.585 3.312 -3.062 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.576 2.378 -2.051 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.190 2.093 -1.736 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.812 1.813 -1.390 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.801 3.942 -3.695 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.986 3.576 -5.172 1.00 0.00 C HETATM 1087 CGA HEC A 70 -7.533 4.768 -5.945 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.712 4.697 -6.351 1.00 0.00 O HETATM 1089 O2A HEC A 70 -6.760 5.741 -6.084 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.299 1.599 -0.980 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.393 1.017 -0.411 1.00 0.00 C HETATM 1092 C2B HEC A 70 -1.918 0.143 0.641 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.540 0.248 0.701 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.157 1.173 -0.348 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.796 -0.740 1.489 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.424 -0.537 1.599 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.438 -2.048 1.319 1.00 0.00 C HETATM 1098 NC HEC A 70 0.756 3.107 -2.478 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.546 2.422 -1.615 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.924 2.766 -1.886 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.908 3.767 -2.843 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.524 3.931 -3.249 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.122 2.113 -1.218 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.076 4.552 -3.435 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.479 3.934 -3.373 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.375 4.412 -4.056 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.261 5.010 -4.577 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.708 5.927 -5.598 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.081 5.840 -5.666 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.505 4.899 -4.652 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.177 6.807 -6.447 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.944 6.575 -6.667 1.00 0.00 C HETATM 1113 CBD HEC A 70 -3.121 8.063 -6.348 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.267 8.875 -7.630 1.00 0.00 C HETATM 1115 O1D HEC A 70 -4.417 9.216 -7.980 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.210 9.133 -8.245 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.745 7.480 -5.804 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.866 6.186 -7.020 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.439 7.391 -7.131 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.067 2.269 -0.141 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.119 1.044 -1.431 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.040 2.557 -1.603 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.515 -0.126 2.030 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.329 -1.445 0.850 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.180 -1.290 2.201 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.381 2.621 -0.931 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.429 1.315 -2.138 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.519 1.095 -0.624 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -4.001 8.203 -5.720 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.263 8.423 -5.779 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.756 3.765 -2.333 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.482 2.984 -3.908 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.196 4.613 -3.834 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.560 -2.457 1.479 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.741 -2.224 0.287 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.143 -2.536 1.992 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.033 3.263 -5.599 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.668 2.731 -5.262 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.502 6.475 -7.658 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -3.925 6.101 -6.706 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.688 3.636 -3.140 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.726 5.026 -3.605 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.832 5.421 -4.755 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.946 1.070 -0.025 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.494 0.619 -0.202 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.623 5.059 -4.936 1.00 0.00 H new HETATM 0 H2D HEC A 70 -2.314 8.893 -9.190 1.00 0.00 H new HETATM 0 H2A HEC A 70 -7.120 6.351 -6.761 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.545 1.199 8.488 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.358 -2.153 9.315 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.359 1.876 11.349 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.532 4.542 7.662 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.124 0.519 5.340 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.244 0.058 10.057 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.046 -1.290 10.192 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.721 -1.696 11.409 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.227 -0.558 12.002 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.972 0.549 11.108 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.886 -0.481 13.361 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.888 -3.110 11.928 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.185 -3.791 11.475 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.430 -3.262 12.182 1.00 0.00 C HETATM 1163 O1A HEC A 71 -9.426 -3.001 11.473 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.379 -3.146 13.426 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.296 2.899 9.349 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.996 2.948 10.521 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.271 4.343 10.796 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.712 5.081 9.773 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.126 4.150 8.850 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.026 4.894 11.982 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.573 6.584 9.668 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.358 7.077 10.458 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.944 2.340 6.794 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.080 3.676 6.708 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.743 4.101 5.376 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.389 2.968 4.681 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.463 1.850 5.612 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.970 5.493 4.814 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.058 2.936 3.202 1.00 0.00 C HETATM 1180 CBC HEC A 71 -1.926 3.909 2.842 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.746 -0.482 7.560 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.232 -0.517 6.286 1.00 0.00 C HETATM 1183 C2D HEC A 71 -2.865 -1.887 6.023 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.140 -2.625 7.153 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.771 -1.741 8.106 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.398 -2.431 4.696 1.00 0.00 C HETATM 1187 CAD HEC A 71 -2.959 -4.123 7.279 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.140 -4.938 6.736 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.636 -4.434 5.385 1.00 0.00 C HETATM 1190 O1D HEC A 71 -5.554 -3.584 5.385 1.00 0.00 O HETATM 1191 O2D HEC A 71 -4.058 -4.882 4.373 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.174 -2.278 3.946 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.490 -1.912 4.389 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.191 -3.497 4.792 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -5.034 5.729 4.845 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.419 6.220 5.410 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.620 5.530 3.782 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.038 4.490 11.989 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.516 4.610 12.902 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.070 5.981 11.912 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.766 -1.124 13.376 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.183 -0.811 14.126 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.185 0.548 13.563 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -3.842 -5.982 6.642 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.959 -4.904 7.454 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.224 4.925 3.101 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.026 3.642 3.397 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.723 3.852 1.773 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.474 6.809 11.508 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.454 6.613 10.062 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.280 8.160 10.367 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.302 -3.654 10.400 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.104 -4.863 11.653 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.053 -4.416 6.748 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -2.809 -4.374 8.329 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.040 -3.710 11.598 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.860 -3.092 13.018 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.757 0.273 4.344 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.418 5.610 7.477 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.973 2.084 12.225 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.276 -3.204 9.591 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.468 -5.620 4.633 1.00 0.00 H new HETATM 0 H2A HEC A 71 -9.165 -3.573 13.827 1.00 0.00 H new