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 56 ASN : amide:sc= 1.18 K(o=2.1,f=-0.062) USER MOD Set 1.2: A 57 ASN : amide:sc= 0.955 K(o=2.1,f=-4.9!) USER MOD Set 2.1: A 23 LYS NZ :NH3+ -150:sc= 0.771 (180deg=-0.568) USER MOD Set 2.2: A 70 HEC O2D : rot -130:sc= 0.629 USER MOD Single : A 1 ALA N :NH3+ 140:sc= 0.34 (180deg=0.0348) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.052 USER MOD Single : A 6 TYR OH : rot -148:sc= 1.28 USER MOD Single : A 8 ASN : amide:sc= 0.199 K(o=0.2,f=-3.1!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.034) USER MOD Single : A 12 ASN : amide:sc= -0.0623 K(o=-0.062,f=-0.81) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= 1.2 (180deg=0.433) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 46:sc= 1.14 USER MOD Single : A 46 LYS NZ :NH3+ -159:sc= 1.17 (180deg=1.08) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 151:sc= 1.23 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.0576 USER MOD Single : A 61 LYS NZ :NH3+ 165:sc= -0.0299 (180deg=-0.236) USER MOD Single : A 68 LYS NZ :NH3+ -170:sc= 1.18 (180deg=0.95) USER MOD Single : A 69 HEC O2A : rot 166:sc= 0 USER MOD Single : A 69 HEC O2D : rot 180:sc= -0.0149 USER MOD Single : A 70 HEC O2A : rot 180:sc=-0.00388 USER MOD Single : A 71 HEC O2A : rot 150:sc= 0 USER MOD Single : A 71 HEC O2D : rot 122:sc= 0.492 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.652 -11.444 -7.651 1.00 0.00 N ATOM 2 CA ALA A 1 -3.671 -10.724 -8.426 1.00 0.00 C ATOM 3 C ALA A 1 -2.985 -9.437 -8.823 1.00 0.00 C ATOM 4 O ALA A 1 -2.180 -9.004 -7.998 1.00 0.00 O ATOM 5 CB ALA A 1 -4.246 -11.504 -9.607 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.100 -11.908 -6.835 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.201 -12.162 -8.253 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.932 -10.772 -7.315 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.570 -10.550 -7.834 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.990 -10.893 -10.119 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.444 -11.757 -10.301 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.715 -12.419 -9.245 1.00 0.00 H new ATOM 13 N ASP A 2 -3.231 -8.901 -10.019 1.00 0.00 N ATOM 14 CA ASP A 2 -2.873 -7.558 -10.449 1.00 0.00 C ATOM 15 C ASP A 2 -3.485 -6.536 -9.501 1.00 0.00 C ATOM 16 O ASP A 2 -2.876 -5.504 -9.208 1.00 0.00 O ATOM 17 CB ASP A 2 -3.447 -7.331 -11.853 1.00 0.00 C ATOM 18 CG ASP A 2 -2.975 -8.385 -12.838 1.00 0.00 C ATOM 19 OD1 ASP A 2 -3.346 -9.557 -12.600 1.00 0.00 O ATOM 20 OD2 ASP A 2 -2.249 -7.999 -13.778 1.00 0.00 O ATOM 0 H ASP A 2 -3.712 -9.425 -10.750 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.789 -7.448 -10.452 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.536 -7.341 -11.805 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.153 -6.344 -12.210 1.00 0.00 H new ATOM 25 N VAL A 3 -4.691 -6.864 -9.040 1.00 0.00 N ATOM 26 CA VAL A 3 -5.419 -6.183 -7.987 1.00 0.00 C ATOM 27 C VAL A 3 -5.702 -7.225 -6.905 1.00 0.00 C ATOM 28 O VAL A 3 -5.807 -8.417 -7.205 1.00 0.00 O ATOM 29 CB VAL A 3 -6.690 -5.535 -8.565 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.661 -6.568 -9.152 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.421 -4.681 -7.521 1.00 0.00 C ATOM 0 H VAL A 3 -5.209 -7.657 -9.417 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.849 -5.365 -7.546 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.349 -4.889 -9.374 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.540 -6.058 -9.546 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.168 -7.115 -9.956 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.965 -7.266 -8.372 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.312 -4.242 -7.970 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.711 -5.307 -6.677 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.760 -3.887 -7.174 1.00 0.00 H new ATOM 41 N VAL A 4 -5.765 -6.781 -5.653 1.00 0.00 N ATOM 42 CA VAL A 4 -6.039 -7.560 -4.453 1.00 0.00 C ATOM 43 C VAL A 4 -6.960 -6.700 -3.562 1.00 0.00 C ATOM 44 O VAL A 4 -7.251 -5.544 -3.871 1.00 0.00 O ATOM 45 CB VAL A 4 -4.685 -7.964 -3.810 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.794 -8.548 -2.394 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.957 -8.997 -4.684 1.00 0.00 C ATOM 0 H VAL A 4 -5.615 -5.796 -5.437 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.562 -8.498 -4.642 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.131 -7.028 -3.738 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.799 -8.801 -2.027 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.249 -7.812 -1.731 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -5.411 -9.446 -2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.010 -9.267 -4.216 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.577 -9.887 -4.788 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.766 -8.571 -5.669 1.00 0.00 H new ATOM 57 N THR A 5 -7.480 -7.239 -2.462 1.00 0.00 N ATOM 58 CA THR A 5 -8.284 -6.490 -1.506 1.00 0.00 C ATOM 59 C THR A 5 -8.044 -7.144 -0.149 1.00 0.00 C ATOM 60 O THR A 5 -7.995 -8.370 -0.075 1.00 0.00 O ATOM 61 CB THR A 5 -9.763 -6.542 -1.922 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.909 -6.082 -3.252 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.649 -5.683 -1.016 1.00 0.00 C ATOM 0 H THR A 5 -7.352 -8.219 -2.209 1.00 0.00 H new ATOM 0 HA THR A 5 -8.011 -5.435 -1.466 1.00 0.00 H new ATOM 0 HB THR A 5 -10.079 -7.581 -1.834 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.854 -6.120 -3.509 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.685 -5.752 -1.349 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.574 -6.040 0.011 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.320 -4.645 -1.064 1.00 0.00 H new ATOM 71 N TYR A 6 -7.849 -6.339 0.897 1.00 0.00 N ATOM 72 CA TYR A 6 -7.617 -6.799 2.256 1.00 0.00 C ATOM 73 C TYR A 6 -8.732 -6.257 3.150 1.00 0.00 C ATOM 74 O TYR A 6 -8.714 -5.095 3.567 1.00 0.00 O ATOM 75 CB TYR A 6 -6.212 -6.390 2.724 1.00 0.00 C ATOM 76 CG TYR A 6 -5.213 -7.532 2.696 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.199 -8.454 3.758 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.302 -7.679 1.631 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.275 -9.511 3.761 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.341 -8.707 1.664 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.314 -9.609 2.744 1.00 0.00 C ATOM 82 OH TYR A 6 -2.436 -10.649 2.766 1.00 0.00 O ATOM 0 H TYR A 6 -7.849 -5.322 0.814 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.646 -7.887 2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.847 -5.582 2.091 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.275 -5.996 3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.900 -8.349 4.573 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.341 -7.003 0.790 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.304 -10.250 4.548 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.625 -8.803 0.861 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.581 -10.364 2.380 1.00 0.00 H new ATOM 92 N GLU A 7 -9.719 -7.108 3.431 1.00 0.00 N ATOM 93 CA GLU A 7 -10.818 -6.809 4.328 1.00 0.00 C ATOM 94 C GLU A 7 -10.312 -6.771 5.770 1.00 0.00 C ATOM 95 O GLU A 7 -10.051 -7.807 6.375 1.00 0.00 O ATOM 96 CB GLU A 7 -11.947 -7.821 4.125 1.00 0.00 C ATOM 97 CG GLU A 7 -12.405 -7.838 2.659 1.00 0.00 C ATOM 98 CD GLU A 7 -13.727 -8.574 2.511 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.745 -7.977 2.921 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.691 -9.715 2.005 1.00 0.00 O ATOM 0 H GLU A 7 -9.771 -8.044 3.028 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.228 -5.824 4.104 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.608 -8.815 4.417 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.788 -7.569 4.771 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.511 -6.816 2.295 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.646 -8.319 2.042 1.00 0.00 H new ATOM 107 N ASN A 8 -10.163 -5.560 6.313 1.00 0.00 N ATOM 108 CA ASN A 8 -9.774 -5.323 7.693 1.00 0.00 C ATOM 109 C ASN A 8 -11.037 -5.008 8.479 1.00 0.00 C ATOM 110 O ASN A 8 -11.959 -4.382 7.955 1.00 0.00 O ATOM 111 CB ASN A 8 -8.844 -4.108 7.808 1.00 0.00 C ATOM 112 CG ASN A 8 -7.450 -4.303 7.226 1.00 0.00 C ATOM 113 OD1 ASN A 8 -6.469 -4.211 7.957 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.329 -4.521 5.920 1.00 0.00 N ATOM 0 H ASN A 8 -10.315 -4.700 5.786 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.255 -6.204 8.070 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.314 -3.262 7.308 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.747 -3.843 8.861 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.403 -4.616 5.502 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.162 -4.593 5.336 1.00 0.00 H new ATOM 121 N LYS A 9 -11.042 -5.348 9.769 1.00 0.00 N ATOM 122 CA LYS A 9 -12.125 -4.983 10.674 1.00 0.00 C ATOM 123 C LYS A 9 -12.333 -3.459 10.743 1.00 0.00 C ATOM 124 O LYS A 9 -13.411 -3.009 11.125 1.00 0.00 O ATOM 125 CB LYS A 9 -11.892 -5.605 12.058 1.00 0.00 C ATOM 126 CG LYS A 9 -10.557 -5.168 12.678 1.00 0.00 C ATOM 127 CD LYS A 9 -10.726 -4.621 14.099 1.00 0.00 C ATOM 128 CE LYS A 9 -10.999 -5.744 15.107 1.00 0.00 C ATOM 129 NZ LYS A 9 -11.016 -5.236 16.493 1.00 0.00 N ATOM 0 H LYS A 9 -10.295 -5.883 10.212 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.054 -5.392 10.276 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.708 -5.322 12.723 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.912 -6.692 11.973 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.873 -6.016 12.697 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.100 -4.404 12.049 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.826 -4.080 14.391 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.548 -3.906 14.119 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.956 -6.214 14.879 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.234 -6.515 15.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.203 -6.022 17.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.094 -4.810 16.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.762 -4.518 16.591 1.00 0.00 H new ATOM 143 N LYS A 10 -11.313 -2.666 10.385 1.00 0.00 N ATOM 144 CA LYS A 10 -11.397 -1.211 10.319 1.00 0.00 C ATOM 145 C LYS A 10 -11.777 -0.691 8.928 1.00 0.00 C ATOM 146 O LYS A 10 -11.627 0.504 8.700 1.00 0.00 O ATOM 147 CB LYS A 10 -10.078 -0.578 10.821 1.00 0.00 C ATOM 148 CG LYS A 10 -10.347 0.369 11.994 1.00 0.00 C ATOM 149 CD LYS A 10 -10.728 -0.421 13.257 1.00 0.00 C ATOM 150 CE LYS A 10 -11.668 0.373 14.174 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.108 1.681 14.568 1.00 0.00 N ATOM 0 H LYS A 10 -10.395 -3.029 10.130 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.209 -0.906 10.978 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.387 -1.362 11.131 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.598 -0.032 10.009 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.461 0.973 12.191 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.151 1.058 11.734 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.209 -1.356 12.968 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.824 -0.684 13.806 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.620 0.528 13.666 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.876 -0.213 15.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.726 2.123 15.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.159 1.545 14.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.044 2.297 13.733 1.00 0.00 H new ATOM 165 N GLY A 11 -12.260 -1.553 8.022 1.00 0.00 N ATOM 166 CA GLY A 11 -12.677 -1.169 6.677 1.00 0.00 C ATOM 167 C GLY A 11 -11.702 -1.749 5.657 1.00 0.00 C ATOM 168 O GLY A 11 -10.489 -1.725 5.873 1.00 0.00 O ATOM 0 H GLY A 11 -12.371 -2.549 8.211 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.685 -1.533 6.480 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.707 -0.083 6.590 1.00 0.00 H new ATOM 172 N ASN A 12 -12.210 -2.322 4.561 1.00 0.00 N ATOM 173 CA ASN A 12 -11.356 -3.007 3.595 1.00 0.00 C ATOM 174 C ASN A 12 -10.459 -2.022 2.864 1.00 0.00 C ATOM 175 O ASN A 12 -10.903 -0.923 2.544 1.00 0.00 O ATOM 176 CB ASN A 12 -12.160 -3.859 2.599 1.00 0.00 C ATOM 177 CG ASN A 12 -12.737 -3.058 1.434 1.00 0.00 C ATOM 178 OD1 ASN A 12 -12.048 -2.802 0.451 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.009 -2.679 1.518 1.00 0.00 N ATOM 0 H ASN A 12 -13.202 -2.324 4.325 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.727 -3.692 4.163 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.517 -4.645 2.205 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.975 -4.351 3.130 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.438 -2.160 0.752 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.555 -2.907 2.349 1.00 0.00 H new ATOM 186 N VAL A 13 -9.218 -2.422 2.582 1.00 0.00 N ATOM 187 CA VAL A 13 -8.360 -1.685 1.671 1.00 0.00 C ATOM 188 C VAL A 13 -8.385 -2.421 0.331 1.00 0.00 C ATOM 189 O VAL A 13 -8.044 -3.601 0.262 1.00 0.00 O ATOM 190 CB VAL A 13 -6.942 -1.493 2.251 1.00 0.00 C ATOM 191 CG1 VAL A 13 -7.011 -0.879 3.652 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.113 -2.776 2.349 1.00 0.00 C ATOM 0 H VAL A 13 -8.788 -3.258 2.977 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.726 -0.669 1.522 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.445 -0.832 1.541 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.002 -0.752 4.044 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.505 0.091 3.600 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.575 -1.539 4.311 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.133 -2.545 2.767 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.623 -3.491 2.995 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.991 -3.207 1.355 1.00 0.00 H new ATOM 202 N THR A 14 -8.791 -1.738 -0.740 1.00 0.00 N ATOM 203 CA THR A 14 -8.448 -2.175 -2.082 1.00 0.00 C ATOM 204 C THR A 14 -6.926 -2.078 -2.187 1.00 0.00 C ATOM 205 O THR A 14 -6.333 -1.114 -1.701 1.00 0.00 O ATOM 206 CB THR A 14 -9.174 -1.311 -3.120 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.567 -1.382 -2.884 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.905 -1.796 -4.547 1.00 0.00 C ATOM 0 H THR A 14 -9.353 -0.888 -0.699 1.00 0.00 H new ATOM 0 HA THR A 14 -8.764 -3.200 -2.279 1.00 0.00 H new ATOM 0 HB THR A 14 -8.806 -0.290 -3.023 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.039 -0.831 -3.543 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.436 -1.159 -5.254 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.835 -1.751 -4.751 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.252 -2.824 -4.653 1.00 0.00 H new ATOM 216 N PHE A 15 -6.296 -3.109 -2.742 1.00 0.00 N ATOM 217 CA PHE A 15 -4.857 -3.283 -2.741 1.00 0.00 C ATOM 218 C PHE A 15 -4.464 -3.490 -4.196 1.00 0.00 C ATOM 219 O PHE A 15 -5.175 -4.177 -4.921 1.00 0.00 O ATOM 220 CB PHE A 15 -4.542 -4.511 -1.881 1.00 0.00 C ATOM 221 CG PHE A 15 -3.204 -4.503 -1.174 1.00 0.00 C ATOM 222 CD1 PHE A 15 -2.013 -4.727 -1.891 1.00 0.00 C ATOM 223 CD2 PHE A 15 -3.179 -4.496 0.233 1.00 0.00 C ATOM 224 CE1 PHE A 15 -0.823 -5.017 -1.200 1.00 0.00 C ATOM 225 CE2 PHE A 15 -2.001 -4.816 0.920 1.00 0.00 C ATOM 226 CZ PHE A 15 -0.830 -5.103 0.205 1.00 0.00 C ATOM 0 H PHE A 15 -6.791 -3.864 -3.216 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.309 -2.435 -2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.326 -4.615 -1.131 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.589 -5.396 -2.516 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.013 -4.676 -2.970 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.072 -4.243 0.785 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.095 -5.174 -1.747 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.995 -4.842 2.000 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.068 -5.390 0.732 1.00 0.00 H new ATOM 236 N ASP A 16 -3.365 -2.907 -4.653 1.00 0.00 N ATOM 237 CA ASP A 16 -3.019 -2.932 -6.056 1.00 0.00 C ATOM 238 C ASP A 16 -1.640 -3.540 -6.110 1.00 0.00 C ATOM 239 O ASP A 16 -0.820 -3.291 -5.224 1.00 0.00 O ATOM 240 CB ASP A 16 -2.957 -1.494 -6.556 1.00 0.00 C ATOM 241 CG ASP A 16 -4.045 -1.050 -7.512 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.070 -1.751 -7.626 1.00 0.00 O ATOM 243 OD2 ASP A 16 -3.777 0.001 -8.136 1.00 0.00 O ATOM 0 H ASP A 16 -2.698 -2.409 -4.064 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.734 -3.489 -6.662 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.977 -0.833 -5.689 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.995 -1.347 -7.046 1.00 0.00 H new ATOM 248 N HIS A 17 -1.396 -4.332 -7.147 1.00 0.00 N ATOM 249 CA HIS A 17 -0.128 -4.984 -7.331 1.00 0.00 C ATOM 250 C HIS A 17 0.400 -4.601 -8.704 1.00 0.00 C ATOM 251 O HIS A 17 1.282 -3.748 -8.805 1.00 0.00 O ATOM 252 CB HIS A 17 -0.325 -6.488 -7.093 1.00 0.00 C ATOM 253 CG HIS A 17 0.935 -7.184 -6.668 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.467 -8.316 -7.238 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.845 -6.697 -5.770 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.696 -8.476 -6.724 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.982 -7.495 -5.848 1.00 0.00 N ATOM 0 H HIS A 17 -2.079 -4.533 -7.878 1.00 0.00 H new ATOM 0 HA HIS A 17 0.634 -4.669 -6.618 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.089 -6.632 -6.329 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.698 -6.949 -8.008 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.013 -8.921 -7.923 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.706 -5.847 -5.118 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.366 -9.284 -6.979 1.00 0.00 H new ATOM 265 N LYS A 18 -0.189 -5.144 -9.771 1.00 0.00 N ATOM 266 CA LYS A 18 0.251 -4.778 -11.114 1.00 0.00 C ATOM 267 C LYS A 18 -0.353 -3.434 -11.515 1.00 0.00 C ATOM 268 O LYS A 18 0.190 -2.748 -12.384 1.00 0.00 O ATOM 269 CB LYS A 18 -0.054 -5.845 -12.175 1.00 0.00 C ATOM 270 CG LYS A 18 0.999 -5.816 -13.304 1.00 0.00 C ATOM 271 CD LYS A 18 0.411 -6.024 -14.710 1.00 0.00 C ATOM 272 CE LYS A 18 0.158 -4.711 -15.472 1.00 0.00 C ATOM 273 NZ LYS A 18 -0.724 -3.777 -14.743 1.00 0.00 N ATOM 0 H LYS A 18 -0.951 -5.821 -9.733 1.00 0.00 H new ATOM 0 HA LYS A 18 1.337 -4.698 -11.073 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.069 -6.831 -11.711 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.046 -5.675 -12.593 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.520 -4.859 -13.277 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.743 -6.590 -13.114 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.092 -6.646 -15.291 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.528 -6.572 -14.625 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.112 -4.222 -15.667 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.287 -4.940 -16.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.194 -3.143 -15.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.442 -4.316 -14.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.158 -3.213 -14.077 1.00 0.00 H new ATOM 287 N ALA A 19 -1.519 -3.098 -10.958 1.00 0.00 N ATOM 288 CA ALA A 19 -2.197 -1.837 -11.226 1.00 0.00 C ATOM 289 C ALA A 19 -1.497 -0.671 -10.522 1.00 0.00 C ATOM 290 O ALA A 19 -1.501 0.436 -11.045 1.00 0.00 O ATOM 291 CB ALA A 19 -3.670 -1.963 -10.837 1.00 0.00 C ATOM 0 H ALA A 19 -2.019 -3.701 -10.304 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.148 -1.615 -12.292 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.181 -1.021 -11.036 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.134 -2.758 -11.421 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.747 -2.200 -9.776 1.00 0.00 H new ATOM 297 N HIS A 20 -0.822 -0.916 -9.393 1.00 0.00 N ATOM 298 CA HIS A 20 0.106 0.064 -8.835 1.00 0.00 C ATOM 299 C HIS A 20 1.416 0.026 -9.629 1.00 0.00 C ATOM 300 O HIS A 20 1.946 1.072 -10.007 1.00 0.00 O ATOM 301 CB HIS A 20 0.327 -0.165 -7.328 1.00 0.00 C ATOM 302 CG HIS A 20 -0.518 0.723 -6.438 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.800 1.144 -6.708 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.151 1.281 -5.236 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.201 1.896 -5.674 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.231 2.029 -4.748 1.00 0.00 N ATOM 0 H HIS A 20 -0.902 -1.778 -8.854 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.323 1.062 -8.927 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.111 -1.207 -7.094 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.379 0.002 -7.096 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.345 0.924 -7.542 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.807 1.163 -4.751 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.182 2.341 -5.593 1.00 0.00 H new ATOM 314 N ALA A 21 1.957 -1.176 -9.877 1.00 0.00 N ATOM 315 CA ALA A 21 3.251 -1.346 -10.531 1.00 0.00 C ATOM 316 C ALA A 21 3.427 -0.490 -11.783 1.00 0.00 C ATOM 317 O ALA A 21 4.529 -0.002 -12.008 1.00 0.00 O ATOM 318 CB ALA A 21 3.494 -2.803 -10.902 1.00 0.00 C ATOM 0 H ALA A 21 1.504 -2.055 -9.627 1.00 0.00 H new ATOM 0 HA ALA A 21 3.982 -1.012 -9.795 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.465 -2.898 -11.387 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.477 -3.416 -10.001 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.713 -3.140 -11.584 1.00 0.00 H new ATOM 324 N GLU A 22 2.375 -0.331 -12.593 1.00 0.00 N ATOM 325 CA GLU A 22 2.435 0.483 -13.802 1.00 0.00 C ATOM 326 C GLU A 22 3.032 1.874 -13.518 1.00 0.00 C ATOM 327 O GLU A 22 3.866 2.356 -14.283 1.00 0.00 O ATOM 328 CB GLU A 22 1.057 0.495 -14.487 1.00 0.00 C ATOM 329 CG GLU A 22 -0.021 1.307 -13.751 1.00 0.00 C ATOM 330 CD GLU A 22 -0.072 2.786 -14.138 1.00 0.00 C ATOM 331 OE1 GLU A 22 0.765 3.203 -14.965 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.948 3.488 -13.590 1.00 0.00 O ATOM 0 H GLU A 22 1.465 -0.762 -12.427 1.00 0.00 H new ATOM 0 HA GLU A 22 3.127 0.038 -14.518 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.171 0.897 -15.494 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.710 -0.533 -14.592 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.995 0.858 -13.949 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.153 1.231 -12.678 1.00 0.00 H new ATOM 339 N LYS A 23 2.674 2.468 -12.373 1.00 0.00 N ATOM 340 CA LYS A 23 3.282 3.696 -11.885 1.00 0.00 C ATOM 341 C LYS A 23 4.540 3.376 -11.073 1.00 0.00 C ATOM 342 O LYS A 23 5.622 3.872 -11.373 1.00 0.00 O ATOM 343 CB LYS A 23 2.264 4.481 -11.045 1.00 0.00 C ATOM 344 CG LYS A 23 1.143 5.081 -11.905 1.00 0.00 C ATOM 345 CD LYS A 23 0.973 6.579 -11.624 1.00 0.00 C ATOM 346 CE LYS A 23 -0.146 7.155 -12.502 1.00 0.00 C ATOM 347 NZ LYS A 23 -0.487 8.542 -12.125 1.00 0.00 N ATOM 0 H LYS A 23 1.947 2.101 -11.759 1.00 0.00 H new ATOM 0 HA LYS A 23 3.578 4.315 -12.732 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.830 3.821 -10.294 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.776 5.280 -10.510 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.369 4.929 -12.960 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.207 4.561 -11.702 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.737 6.735 -10.571 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.908 7.103 -11.822 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.163 7.129 -13.547 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.033 6.528 -12.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.490 8.721 -12.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.313 8.678 -11.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.102 9.204 -12.669 1.00 0.00 H new ATOM 361 N LEU A 24 4.391 2.596 -10.000 1.00 0.00 N ATOM 362 CA LEU A 24 5.415 2.425 -8.987 1.00 0.00 C ATOM 363 C LEU A 24 6.693 1.746 -9.475 1.00 0.00 C ATOM 364 O LEU A 24 7.783 2.151 -9.079 1.00 0.00 O ATOM 365 CB LEU A 24 4.831 1.603 -7.846 1.00 0.00 C ATOM 366 CG LEU A 24 3.990 2.453 -6.894 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.615 2.828 -7.435 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.740 1.625 -5.644 1.00 0.00 C ATOM 0 H LEU A 24 3.542 2.062 -9.815 1.00 0.00 H new ATOM 0 HA LEU A 24 5.707 3.428 -8.676 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.215 0.802 -8.255 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.640 1.130 -7.290 1.00 0.00 H new ATOM 0 HG LEU A 24 4.547 3.375 -6.726 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.085 3.430 -6.697 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.730 3.400 -8.355 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.045 1.922 -7.640 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.141 2.202 -4.939 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.207 0.713 -5.912 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.693 1.366 -5.183 1.00 0.00 H new ATOM 380 N GLY A 25 6.569 0.670 -10.251 1.00 0.00 N ATOM 381 CA GLY A 25 7.727 -0.011 -10.806 1.00 0.00 C ATOM 382 C GLY A 25 8.388 -1.026 -9.867 1.00 0.00 C ATOM 383 O GLY A 25 9.611 -1.116 -9.840 1.00 0.00 O ATOM 0 H GLY A 25 5.674 0.254 -10.507 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.426 -0.525 -11.719 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.468 0.736 -11.090 1.00 0.00 H new ATOM 387 N CYS A 26 7.583 -1.799 -9.126 1.00 0.00 N ATOM 388 CA CYS A 26 7.995 -2.879 -8.219 1.00 0.00 C ATOM 389 C CYS A 26 8.850 -2.370 -7.049 1.00 0.00 C ATOM 390 O CYS A 26 8.384 -2.321 -5.906 1.00 0.00 O ATOM 391 CB CYS A 26 8.663 -4.062 -8.905 1.00 0.00 C ATOM 392 SG CYS A 26 7.959 -4.651 -10.477 1.00 0.00 S ATOM 0 H CYS A 26 6.570 -1.681 -9.144 1.00 0.00 H new ATOM 0 HA CYS A 26 7.056 -3.259 -7.817 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.705 -3.798 -9.084 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.662 -4.898 -8.205 1.00 0.00 H new ATOM 397 N ASP A 27 10.089 -1.956 -7.328 1.00 0.00 N ATOM 398 CA ASP A 27 11.120 -1.618 -6.350 1.00 0.00 C ATOM 399 C ASP A 27 10.856 -0.279 -5.634 1.00 0.00 C ATOM 400 O ASP A 27 11.756 0.296 -5.026 1.00 0.00 O ATOM 401 CB ASP A 27 12.505 -1.646 -7.022 1.00 0.00 C ATOM 402 CG ASP A 27 12.905 -3.037 -7.505 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.393 -3.428 -8.575 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.714 -3.692 -6.809 1.00 0.00 O ATOM 0 H ASP A 27 10.413 -1.843 -8.288 1.00 0.00 H new ATOM 0 HA ASP A 27 11.093 -2.375 -5.566 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.506 -0.959 -7.868 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.253 -1.283 -6.316 1.00 0.00 H new ATOM 409 N ALA A 28 9.621 0.232 -5.698 1.00 0.00 N ATOM 410 CA ALA A 28 9.133 1.314 -4.854 1.00 0.00 C ATOM 411 C ALA A 28 8.424 0.751 -3.617 1.00 0.00 C ATOM 412 O ALA A 28 8.298 1.454 -2.617 1.00 0.00 O ATOM 413 CB ALA A 28 8.174 2.191 -5.659 1.00 0.00 C ATOM 0 H ALA A 28 8.920 -0.108 -6.357 1.00 0.00 H new ATOM 0 HA ALA A 28 9.978 1.915 -4.519 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.807 3.002 -5.030 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.697 2.608 -6.519 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.333 1.589 -6.003 1.00 0.00 H new ATOM 419 N CYS A 29 7.932 -0.492 -3.696 1.00 0.00 N ATOM 420 CA CYS A 29 7.376 -1.223 -2.561 1.00 0.00 C ATOM 421 C CYS A 29 8.390 -2.279 -2.131 1.00 0.00 C ATOM 422 O CYS A 29 8.725 -2.394 -0.953 1.00 0.00 O ATOM 423 CB CYS A 29 6.081 -1.897 -2.935 1.00 0.00 C ATOM 424 SG CYS A 29 4.738 -0.714 -3.237 1.00 0.00 S ATOM 0 H CYS A 29 7.911 -1.023 -4.567 1.00 0.00 H new ATOM 0 HA CYS A 29 7.173 -0.525 -1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.235 -2.501 -3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.787 -2.578 -2.137 1.00 0.00 H new ATOM 429 N HIS A 30 8.858 -3.071 -3.099 1.00 0.00 N ATOM 430 CA HIS A 30 9.911 -4.049 -2.905 1.00 0.00 C ATOM 431 C HIS A 30 11.272 -3.363 -3.012 1.00 0.00 C ATOM 432 O HIS A 30 11.345 -2.147 -3.174 1.00 0.00 O ATOM 433 CB HIS A 30 9.744 -5.116 -3.989 1.00 0.00 C ATOM 434 CG HIS A 30 8.456 -5.877 -3.847 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.186 -6.832 -2.894 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.369 -5.786 -4.672 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.962 -7.314 -3.154 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.425 -6.713 -4.226 1.00 0.00 N ATOM 0 H HIS A 30 8.503 -3.043 -4.055 1.00 0.00 H new ATOM 0 HA HIS A 30 9.851 -4.510 -1.919 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.777 -4.642 -4.970 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.582 -5.812 -3.943 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.801 -7.119 -2.133 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.261 -5.119 -5.514 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.473 -8.085 -2.576 1.00 0.00 H new ATOM 446 N GLU A 31 12.341 -4.160 -2.977 1.00 0.00 N ATOM 447 CA GLU A 31 13.650 -3.784 -3.479 1.00 0.00 C ATOM 448 C GLU A 31 14.399 -5.086 -3.760 1.00 0.00 C ATOM 449 O GLU A 31 14.492 -5.916 -2.859 1.00 0.00 O ATOM 450 CB GLU A 31 14.404 -2.922 -2.454 1.00 0.00 C ATOM 451 CG GLU A 31 15.641 -2.271 -3.093 1.00 0.00 C ATOM 452 CD GLU A 31 16.487 -1.488 -2.094 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.050 -1.367 -0.929 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.571 -1.033 -2.516 1.00 0.00 O ATOM 0 H GLU A 31 12.313 -5.103 -2.589 1.00 0.00 H new ATOM 0 HA GLU A 31 13.564 -3.183 -4.384 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.741 -2.149 -2.064 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.708 -3.538 -1.608 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.255 -3.045 -3.552 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.321 -1.602 -3.892 1.00 0.00 H new ATOM 461 N GLY A 32 14.903 -5.284 -4.981 1.00 0.00 N ATOM 462 CA GLY A 32 15.886 -6.315 -5.290 1.00 0.00 C ATOM 463 C GLY A 32 15.397 -7.734 -4.980 1.00 0.00 C ATOM 464 O GLY A 32 15.727 -8.287 -3.934 1.00 0.00 O ATOM 0 H GLY A 32 14.634 -4.724 -5.790 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.148 -6.252 -6.346 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.796 -6.120 -4.723 1.00 0.00 H new ATOM 468 N THR A 33 14.650 -8.326 -5.919 1.00 0.00 N ATOM 469 CA THR A 33 14.049 -9.654 -5.836 1.00 0.00 C ATOM 470 C THR A 33 12.813 -9.608 -4.926 1.00 0.00 C ATOM 471 O THR A 33 12.927 -9.794 -3.716 1.00 0.00 O ATOM 472 CB THR A 33 15.069 -10.725 -5.412 1.00 0.00 C ATOM 473 OG1 THR A 33 16.221 -10.643 -6.230 1.00 0.00 O ATOM 474 CG2 THR A 33 14.487 -12.137 -5.538 1.00 0.00 C ATOM 0 H THR A 33 14.440 -7.863 -6.803 1.00 0.00 H new ATOM 0 HA THR A 33 13.718 -9.952 -6.831 1.00 0.00 H new ATOM 0 HB THR A 33 15.324 -10.538 -4.369 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.867 -11.326 -5.954 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.235 -12.868 -5.230 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.608 -12.227 -4.900 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.203 -12.323 -6.574 1.00 0.00 H new ATOM 482 N PRO A 34 11.621 -9.347 -5.485 1.00 0.00 N ATOM 483 CA PRO A 34 10.419 -9.165 -4.695 1.00 0.00 C ATOM 484 C PRO A 34 9.934 -10.506 -4.139 1.00 0.00 C ATOM 485 O PRO A 34 10.150 -11.558 -4.739 1.00 0.00 O ATOM 486 CB PRO A 34 9.407 -8.540 -5.654 1.00 0.00 C ATOM 487 CG PRO A 34 9.806 -9.119 -7.007 1.00 0.00 C ATOM 488 CD PRO A 34 11.328 -9.209 -6.904 1.00 0.00 C ATOM 0 HA PRO A 34 10.580 -8.528 -3.825 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.384 -8.805 -5.388 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.466 -7.452 -5.649 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.354 -10.096 -7.177 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.494 -8.476 -7.830 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.708 -10.061 -7.467 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.801 -8.318 -7.316 1.00 0.00 H new ATOM 496 N ALA A 35 9.265 -10.456 -2.987 1.00 0.00 N ATOM 497 CA ALA A 35 8.724 -11.601 -2.276 1.00 0.00 C ATOM 498 C ALA A 35 7.667 -11.063 -1.314 1.00 0.00 C ATOM 499 O ALA A 35 7.459 -9.852 -1.251 1.00 0.00 O ATOM 500 CB ALA A 35 9.847 -12.327 -1.525 1.00 0.00 C ATOM 0 H ALA A 35 9.080 -9.575 -2.508 1.00 0.00 H new ATOM 0 HA ALA A 35 8.277 -12.324 -2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.434 -13.185 -0.994 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.599 -12.668 -2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.307 -11.645 -0.810 1.00 0.00 H new ATOM 506 N LYS A 36 6.993 -11.945 -0.574 1.00 0.00 N ATOM 507 CA LYS A 36 5.914 -11.542 0.314 1.00 0.00 C ATOM 508 C LYS A 36 6.382 -10.596 1.430 1.00 0.00 C ATOM 509 O LYS A 36 6.966 -11.033 2.421 1.00 0.00 O ATOM 510 CB LYS A 36 5.116 -12.747 0.801 1.00 0.00 C ATOM 511 CG LYS A 36 5.980 -13.793 1.503 1.00 0.00 C ATOM 512 CD LYS A 36 5.305 -14.212 2.806 1.00 0.00 C ATOM 513 CE LYS A 36 5.456 -13.151 3.909 1.00 0.00 C ATOM 514 NZ LYS A 36 4.829 -13.569 5.177 1.00 0.00 N ATOM 0 H LYS A 36 7.181 -12.948 -0.576 1.00 0.00 H new ATOM 0 HA LYS A 36 5.216 -10.940 -0.267 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.338 -12.408 1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.613 -13.210 -0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.119 -14.660 0.857 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.970 -13.386 1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.246 -14.393 2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.735 -15.153 3.149 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.515 -12.953 4.077 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.006 -12.216 3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.956 -12.823 5.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.813 -13.733 5.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.275 -14.447 5.512 1.00 0.00 H new ATOM 528 N ILE A 37 6.119 -9.295 1.281 1.00 0.00 N ATOM 529 CA ILE A 37 6.417 -8.306 2.311 1.00 0.00 C ATOM 530 C ILE A 37 5.531 -8.591 3.528 1.00 0.00 C ATOM 531 O ILE A 37 4.346 -8.884 3.381 1.00 0.00 O ATOM 532 CB ILE A 37 6.185 -6.875 1.783 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.960 -6.628 0.473 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.579 -5.835 2.847 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.811 -5.199 -0.065 1.00 0.00 C ATOM 0 H ILE A 37 5.694 -8.901 0.442 1.00 0.00 H new ATOM 0 HA ILE A 37 7.466 -8.377 2.597 1.00 0.00 H new ATOM 0 HB ILE A 37 5.122 -6.768 1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.017 -6.837 0.640 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.612 -7.331 -0.284 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.408 -4.832 2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.975 -5.983 3.742 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.633 -5.952 3.097 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.382 -5.096 -0.988 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.759 -4.993 -0.264 1.00 0.00 H new ATOM 0 HD13 ILE A 37 7.186 -4.491 0.674 1.00 0.00 H new ATOM 547 N ALA A 38 6.088 -8.473 4.736 1.00 0.00 N ATOM 548 CA ALA A 38 5.331 -8.596 5.976 1.00 0.00 C ATOM 549 C ALA A 38 4.480 -7.341 6.209 1.00 0.00 C ATOM 550 O ALA A 38 4.727 -6.574 7.140 1.00 0.00 O ATOM 551 CB ALA A 38 6.292 -8.869 7.138 1.00 0.00 C ATOM 0 H ALA A 38 7.081 -8.289 4.878 1.00 0.00 H new ATOM 0 HA ALA A 38 4.643 -9.438 5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.726 -8.961 8.065 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.835 -9.796 6.951 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.000 -8.045 7.226 1.00 0.00 H new ATOM 557 N ILE A 39 3.479 -7.129 5.353 1.00 0.00 N ATOM 558 CA ILE A 39 2.438 -6.139 5.589 1.00 0.00 C ATOM 559 C ILE A 39 1.528 -6.633 6.719 1.00 0.00 C ATOM 560 O ILE A 39 1.413 -7.836 6.946 1.00 0.00 O ATOM 561 CB ILE A 39 1.699 -5.825 4.273 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.559 -4.957 3.335 1.00 0.00 C ATOM 563 CG2 ILE A 39 0.326 -5.173 4.472 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.848 -3.526 3.806 1.00 0.00 C ATOM 0 H ILE A 39 3.371 -7.641 4.478 1.00 0.00 H new ATOM 0 HA ILE A 39 2.863 -5.191 5.919 1.00 0.00 H new ATOM 0 HB ILE A 39 1.523 -6.796 3.810 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.511 -5.464 3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.062 -4.904 2.366 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.131 -4.983 3.501 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.314 -5.841 5.049 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.445 -4.231 5.008 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.461 -3.015 3.063 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.909 -2.988 3.933 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.380 -3.556 4.757 1.00 0.00 H new ATOM 576 N ASP A 40 0.953 -5.667 7.440 1.00 0.00 N ATOM 577 CA ASP A 40 0.136 -5.763 8.642 1.00 0.00 C ATOM 578 C ASP A 40 -0.109 -4.288 9.005 1.00 0.00 C ATOM 579 O ASP A 40 -0.317 -3.482 8.102 1.00 0.00 O ATOM 580 CB ASP A 40 0.860 -6.592 9.725 1.00 0.00 C ATOM 581 CG ASP A 40 0.081 -6.709 11.028 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.892 -7.487 11.068 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.456 -5.943 11.945 1.00 0.00 O ATOM 0 H ASP A 40 1.064 -4.692 7.160 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.809 -6.292 8.520 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.053 -7.592 9.336 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.829 -6.137 9.931 1.00 0.00 H new ATOM 588 N LYS A 41 0.042 -3.888 10.265 1.00 0.00 N ATOM 589 CA LYS A 41 0.041 -2.526 10.770 1.00 0.00 C ATOM 590 C LYS A 41 1.500 -2.101 11.032 1.00 0.00 C ATOM 591 O LYS A 41 1.761 -1.122 11.729 1.00 0.00 O ATOM 592 CB LYS A 41 -0.913 -2.530 11.989 1.00 0.00 C ATOM 593 CG LYS A 41 -0.711 -1.487 13.096 1.00 0.00 C ATOM 594 CD LYS A 41 0.264 -2.034 14.158 1.00 0.00 C ATOM 595 CE LYS A 41 0.814 -0.939 15.080 1.00 0.00 C ATOM 596 NZ LYS A 41 -0.244 -0.308 15.893 1.00 0.00 N ATOM 0 H LYS A 41 0.179 -4.565 11.015 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.334 -1.772 10.078 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.929 -2.416 11.612 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.853 -3.516 12.451 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.319 -0.563 12.671 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.668 -1.244 13.558 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.246 -2.787 14.759 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.094 -2.534 13.659 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.569 -1.368 15.739 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.311 -0.177 14.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.175 0.425 16.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.952 0.125 15.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.702 -1.029 16.487 1.00 0.00 H new ATOM 610 N LYS A 42 2.467 -2.827 10.459 1.00 0.00 N ATOM 611 CA LYS A 42 3.885 -2.568 10.636 1.00 0.00 C ATOM 612 C LYS A 42 4.353 -1.592 9.550 1.00 0.00 C ATOM 613 O LYS A 42 4.293 -0.380 9.743 1.00 0.00 O ATOM 614 CB LYS A 42 4.627 -3.922 10.660 1.00 0.00 C ATOM 615 CG LYS A 42 6.092 -3.859 11.124 1.00 0.00 C ATOM 616 CD LYS A 42 6.200 -3.904 12.658 1.00 0.00 C ATOM 617 CE LYS A 42 7.667 -4.019 13.104 1.00 0.00 C ATOM 618 NZ LYS A 42 7.796 -4.235 14.562 1.00 0.00 N ATOM 0 H LYS A 42 2.274 -3.623 9.851 1.00 0.00 H new ATOM 0 HA LYS A 42 4.107 -2.080 11.585 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.084 -4.604 11.315 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.598 -4.352 9.659 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.647 -4.693 10.695 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.553 -2.944 10.752 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.756 -3.004 13.084 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.632 -4.752 13.041 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.142 -4.844 12.573 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.201 -3.111 12.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.802 -4.306 14.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.367 -3.436 15.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.309 -5.115 14.827 1.00 0.00 H new ATOM 632 N SER A 43 4.812 -2.097 8.403 1.00 0.00 N ATOM 633 CA SER A 43 5.364 -1.257 7.346 1.00 0.00 C ATOM 634 C SER A 43 4.271 -0.361 6.753 1.00 0.00 C ATOM 635 O SER A 43 4.446 0.856 6.648 1.00 0.00 O ATOM 636 CB SER A 43 6.056 -2.143 6.301 1.00 0.00 C ATOM 637 OG SER A 43 6.571 -1.376 5.237 1.00 0.00 O ATOM 0 H SER A 43 4.810 -3.093 8.185 1.00 0.00 H new ATOM 0 HA SER A 43 6.121 -0.585 7.751 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.864 -2.702 6.773 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.346 -2.874 5.914 1.00 0.00 H new ATOM 0 HG SER A 43 7.049 -0.599 5.595 1.00 0.00 H new ATOM 643 N ALA A 44 3.119 -0.968 6.422 1.00 0.00 N ATOM 644 CA ALA A 44 1.887 -0.347 5.913 1.00 0.00 C ATOM 645 C ALA A 44 1.620 1.041 6.497 1.00 0.00 C ATOM 646 O ALA A 44 1.136 1.971 5.854 1.00 0.00 O ATOM 647 CB ALA A 44 0.716 -1.248 6.311 1.00 0.00 C ATOM 0 H ALA A 44 3.018 -1.979 6.510 1.00 0.00 H new ATOM 0 HA ALA A 44 1.998 -0.234 4.835 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.216 -0.815 5.948 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.852 -2.237 5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.677 -1.335 7.397 1.00 0.00 H new ATOM 653 N HIS A 45 1.892 1.119 7.787 1.00 0.00 N ATOM 654 CA HIS A 45 1.442 2.142 8.702 1.00 0.00 C ATOM 655 C HIS A 45 2.625 2.960 9.206 1.00 0.00 C ATOM 656 O HIS A 45 2.506 3.652 10.215 1.00 0.00 O ATOM 657 CB HIS A 45 0.745 1.402 9.843 1.00 0.00 C ATOM 658 CG HIS A 45 -0.762 1.440 9.766 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.542 1.962 10.763 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.593 1.088 8.725 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.812 1.907 10.350 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.911 1.390 9.112 1.00 0.00 N ATOM 0 H HIS A 45 2.473 0.420 8.250 1.00 0.00 H new ATOM 0 HA HIS A 45 0.762 2.848 8.224 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.073 0.363 9.843 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.062 1.836 10.791 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.214 2.326 11.657 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.288 0.658 7.783 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.655 2.237 10.938 1.00 0.00 H new ATOM 670 N LYS A 46 3.759 2.893 8.509 1.00 0.00 N ATOM 671 CA LYS A 46 4.983 3.542 8.927 1.00 0.00 C ATOM 672 C LYS A 46 5.695 4.144 7.719 1.00 0.00 C ATOM 673 O LYS A 46 5.737 5.364 7.575 1.00 0.00 O ATOM 674 CB LYS A 46 5.846 2.516 9.672 1.00 0.00 C ATOM 675 CG LYS A 46 7.036 3.203 10.349 1.00 0.00 C ATOM 676 CD LYS A 46 8.394 2.746 9.802 1.00 0.00 C ATOM 677 CE LYS A 46 8.722 1.293 10.180 1.00 0.00 C ATOM 678 NZ LYS A 46 9.928 0.808 9.478 1.00 0.00 N ATOM 0 H LYS A 46 3.846 2.380 7.632 1.00 0.00 H new ATOM 0 HA LYS A 46 4.773 4.368 9.607 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.243 2.000 10.420 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.205 1.759 8.974 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.945 4.282 10.220 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.999 3.006 11.420 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.397 2.845 8.717 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.176 3.403 10.184 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.874 1.222 11.257 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.875 0.652 9.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.926 -0.232 9.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.931 1.169 8.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.778 1.145 9.974 1.00 0.00 H new ATOM 692 N ASP A 47 6.272 3.288 6.879 1.00 0.00 N ATOM 693 CA ASP A 47 7.113 3.636 5.741 1.00 0.00 C ATOM 694 C ASP A 47 6.436 3.252 4.425 1.00 0.00 C ATOM 695 O ASP A 47 6.658 3.919 3.418 1.00 0.00 O ATOM 696 CB ASP A 47 8.495 2.973 5.875 1.00 0.00 C ATOM 697 CG ASP A 47 8.450 1.525 6.345 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.364 0.911 6.274 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.477 1.082 6.904 1.00 0.00 O ATOM 0 H ASP A 47 6.158 2.280 6.981 1.00 0.00 H new ATOM 0 HA ASP A 47 7.256 4.717 5.732 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.000 3.014 4.910 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.097 3.552 6.575 1.00 0.00 H new ATOM 704 N ALA A 48 5.599 2.212 4.428 1.00 0.00 N ATOM 705 CA ALA A 48 4.816 1.821 3.267 1.00 0.00 C ATOM 706 C ALA A 48 3.551 2.680 3.151 1.00 0.00 C ATOM 707 O ALA A 48 3.653 3.894 2.958 1.00 0.00 O ATOM 708 CB ALA A 48 4.528 0.319 3.329 1.00 0.00 C ATOM 0 H ALA A 48 5.449 1.618 5.243 1.00 0.00 H new ATOM 0 HA ALA A 48 5.383 2.003 2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.941 0.025 2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.469 -0.232 3.335 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.969 0.093 4.237 1.00 0.00 H new ATOM 714 N CYS A 49 2.364 2.054 3.215 1.00 0.00 N ATOM 715 CA CYS A 49 1.141 2.610 2.654 1.00 0.00 C ATOM 716 C CYS A 49 0.947 4.088 3.028 1.00 0.00 C ATOM 717 O CYS A 49 0.862 4.930 2.134 1.00 0.00 O ATOM 718 CB CYS A 49 -0.120 1.795 2.918 1.00 0.00 C ATOM 719 SG CYS A 49 -0.119 -0.021 2.766 1.00 0.00 S ATOM 0 H CYS A 49 2.235 1.146 3.661 1.00 0.00 H new ATOM 0 HA CYS A 49 1.293 2.549 1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.444 2.029 3.932 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.889 2.171 2.243 1.00 0.00 H new ATOM 724 N LYS A 50 0.863 4.432 4.322 1.00 0.00 N ATOM 725 CA LYS A 50 0.553 5.807 4.721 1.00 0.00 C ATOM 726 C LYS A 50 1.534 6.866 4.189 1.00 0.00 C ATOM 727 O LYS A 50 1.199 8.051 4.189 1.00 0.00 O ATOM 728 CB LYS A 50 0.385 5.916 6.248 1.00 0.00 C ATOM 729 CG LYS A 50 1.707 6.039 7.028 1.00 0.00 C ATOM 730 CD LYS A 50 1.420 6.287 8.517 1.00 0.00 C ATOM 731 CE LYS A 50 2.695 6.704 9.278 1.00 0.00 C ATOM 732 NZ LYS A 50 2.570 8.031 9.910 1.00 0.00 N ATOM 0 H LYS A 50 1.004 3.785 5.098 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.398 6.038 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.236 6.783 6.472 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.153 5.038 6.605 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.294 5.128 6.910 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.302 6.857 6.623 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.664 7.066 8.618 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.008 5.383 8.964 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.916 5.960 10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.539 6.712 8.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.453 8.263 10.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.386 8.748 9.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.783 8.019 10.589 1.00 0.00 H new ATOM 746 N THR A 51 2.760 6.470 3.834 1.00 0.00 N ATOM 747 CA THR A 51 3.857 7.391 3.565 1.00 0.00 C ATOM 748 C THR A 51 4.001 7.704 2.075 1.00 0.00 C ATOM 749 O THR A 51 4.310 8.849 1.740 1.00 0.00 O ATOM 750 CB THR A 51 5.123 6.866 4.243 1.00 0.00 C ATOM 751 OG1 THR A 51 4.918 7.037 5.634 1.00 0.00 O ATOM 752 CG2 THR A 51 6.399 7.606 3.827 1.00 0.00 C ATOM 0 H THR A 51 3.017 5.489 3.725 1.00 0.00 H new ATOM 0 HA THR A 51 3.643 8.366 4.003 1.00 0.00 H new ATOM 0 HB THR A 51 5.277 5.827 3.950 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.422 6.355 6.125 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.255 7.178 4.349 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.543 7.506 2.751 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.308 8.661 4.085 1.00 0.00 H new ATOM 760 N CYS A 52 3.732 6.743 1.184 1.00 0.00 N ATOM 761 CA CYS A 52 3.517 7.074 -0.226 1.00 0.00 C ATOM 762 C CYS A 52 2.141 7.764 -0.347 1.00 0.00 C ATOM 763 O CYS A 52 1.588 8.204 0.663 1.00 0.00 O ATOM 764 CB CYS A 52 3.688 5.840 -1.083 1.00 0.00 C ATOM 765 SG CYS A 52 4.078 6.277 -2.817 1.00 0.00 S ATOM 0 H CYS A 52 3.659 5.751 1.409 1.00 0.00 H new ATOM 0 HA CYS A 52 4.262 7.776 -0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.486 5.220 -0.675 1.00 0.00 H new ATOM 0 HB3 CYS A 52 2.775 5.245 -1.053 1.00 0.00 H new ATOM 770 N HIS A 53 1.567 7.906 -1.547 1.00 0.00 N ATOM 771 CA HIS A 53 0.311 8.627 -1.809 1.00 0.00 C ATOM 772 C HIS A 53 0.471 10.146 -1.719 1.00 0.00 C ATOM 773 O HIS A 53 0.098 10.849 -2.664 1.00 0.00 O ATOM 774 CB HIS A 53 -0.854 8.176 -0.909 1.00 0.00 C ATOM 775 CG HIS A 53 -1.050 6.690 -0.910 1.00 0.00 C ATOM 776 ND1 HIS A 53 -0.456 5.796 -0.052 1.00 0.00 N ATOM 777 CD2 HIS A 53 -1.530 5.985 -1.976 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.548 4.584 -0.616 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.179 4.645 -1.801 1.00 0.00 N ATOM 0 H HIS A 53 1.976 7.509 -2.393 1.00 0.00 H new ATOM 0 HA HIS A 53 0.059 8.364 -2.836 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.670 8.512 0.111 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.772 8.659 -1.243 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -0.025 6.014 0.847 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -2.084 6.392 -2.809 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.165 3.676 -0.175 1.00 0.00 H new ATOM 787 N LYS A 54 0.992 10.622 -0.578 1.00 0.00 N ATOM 788 CA LYS A 54 1.161 12.017 -0.182 1.00 0.00 C ATOM 789 C LYS A 54 2.001 12.802 -1.193 1.00 0.00 C ATOM 790 O LYS A 54 3.163 13.117 -0.948 1.00 0.00 O ATOM 791 CB LYS A 54 1.812 12.082 1.207 1.00 0.00 C ATOM 792 CG LYS A 54 0.947 11.469 2.319 1.00 0.00 C ATOM 793 CD LYS A 54 1.499 11.860 3.699 1.00 0.00 C ATOM 794 CE LYS A 54 2.797 11.105 4.029 1.00 0.00 C ATOM 795 NZ LYS A 54 3.791 11.956 4.713 1.00 0.00 N ATOM 0 H LYS A 54 1.331 9.987 0.144 1.00 0.00 H new ATOM 0 HA LYS A 54 0.174 12.478 -0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.770 11.563 1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.022 13.123 1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.082 11.814 2.220 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.931 10.384 2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 54 1.686 12.933 3.725 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.751 11.648 4.463 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.564 10.247 4.659 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.230 10.715 3.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.646 11.399 4.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.037 12.762 4.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.391 12.308 5.606 1.00 0.00 H new ATOM 809 N SER A 55 1.384 13.114 -2.327 1.00 0.00 N ATOM 810 CA SER A 55 1.959 13.769 -3.491 1.00 0.00 C ATOM 811 C SER A 55 0.855 13.870 -4.541 1.00 0.00 C ATOM 812 O SER A 55 0.678 14.918 -5.155 1.00 0.00 O ATOM 813 CB SER A 55 3.159 12.976 -4.038 1.00 0.00 C ATOM 814 OG SER A 55 3.773 13.658 -5.116 1.00 0.00 O ATOM 0 H SER A 55 0.396 12.899 -2.465 1.00 0.00 H new ATOM 0 HA SER A 55 2.331 14.758 -3.224 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.887 12.817 -3.242 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.828 11.991 -4.368 1.00 0.00 H new ATOM 0 HG SER A 55 4.533 13.134 -5.444 1.00 0.00 H new ATOM 820 N ASN A 56 0.123 12.766 -4.745 1.00 0.00 N ATOM 821 CA ASN A 56 -0.972 12.677 -5.705 1.00 0.00 C ATOM 822 C ASN A 56 -2.315 12.588 -4.979 1.00 0.00 C ATOM 823 O ASN A 56 -3.281 13.218 -5.399 1.00 0.00 O ATOM 824 CB ASN A 56 -0.756 11.470 -6.629 1.00 0.00 C ATOM 825 CG ASN A 56 -1.541 11.606 -7.933 1.00 0.00 C ATOM 826 OD1 ASN A 56 -0.971 11.947 -8.965 1.00 0.00 O ATOM 827 ND2 ASN A 56 -2.843 11.348 -7.916 1.00 0.00 N ATOM 0 H ASN A 56 0.283 11.897 -4.235 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.987 13.579 -6.316 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.306 11.369 -6.853 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -1.061 10.559 -6.114 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -3.391 11.432 -8.772 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.296 11.066 -7.047 1.00 0.00 H new ATOM 834 N ASN A 57 -2.383 11.802 -3.895 1.00 0.00 N ATOM 835 CA ASN A 57 -3.609 11.570 -3.134 1.00 0.00 C ATOM 836 C ASN A 57 -3.332 11.889 -1.663 1.00 0.00 C ATOM 837 O ASN A 57 -2.178 11.872 -1.238 1.00 0.00 O ATOM 838 CB ASN A 57 -4.073 10.105 -3.265 1.00 0.00 C ATOM 839 CG ASN A 57 -4.515 9.679 -4.666 1.00 0.00 C ATOM 840 OD1 ASN A 57 -4.026 10.178 -5.672 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.437 8.723 -4.750 1.00 0.00 N ATOM 0 H ASN A 57 -1.575 11.305 -3.521 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.399 12.211 -3.525 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.259 9.454 -2.946 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -4.901 9.941 -2.576 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.748 8.393 -5.664 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.832 8.320 -3.901 1.00 0.00 H new ATOM 848 N GLY A 58 -4.382 12.136 -0.871 1.00 0.00 N ATOM 849 CA GLY A 58 -4.269 12.400 0.562 1.00 0.00 C ATOM 850 C GLY A 58 -5.072 11.411 1.414 1.00 0.00 C ATOM 851 O GLY A 58 -5.943 11.836 2.172 1.00 0.00 O ATOM 0 H GLY A 58 -5.342 12.158 -1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.220 12.355 0.853 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -4.614 13.413 0.768 1.00 0.00 H new ATOM 855 N PRO A 59 -4.779 10.100 1.357 1.00 0.00 N ATOM 856 CA PRO A 59 -5.465 9.095 2.157 1.00 0.00 C ATOM 857 C PRO A 59 -4.926 9.032 3.588 1.00 0.00 C ATOM 858 O PRO A 59 -5.315 8.150 4.344 1.00 0.00 O ATOM 859 CB PRO A 59 -5.206 7.780 1.420 1.00 0.00 C ATOM 860 CG PRO A 59 -3.783 7.982 0.902 1.00 0.00 C ATOM 861 CD PRO A 59 -3.779 9.463 0.515 1.00 0.00 C ATOM 0 HA PRO A 59 -6.526 9.320 2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.280 6.919 2.084 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.917 7.620 0.609 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.038 7.760 1.666 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.566 7.339 0.049 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.796 9.905 0.674 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.019 9.591 -0.541 1.00 0.00 H new ATOM 869 N THR A 60 -4.032 9.946 3.972 1.00 0.00 N ATOM 870 CA THR A 60 -3.478 10.052 5.309 1.00 0.00 C ATOM 871 C THR A 60 -4.579 10.024 6.373 1.00 0.00 C ATOM 872 O THR A 60 -4.440 9.349 7.391 1.00 0.00 O ATOM 873 CB THR A 60 -2.674 11.356 5.351 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.890 11.425 4.174 1.00 0.00 O ATOM 875 CG2 THR A 60 -1.766 11.447 6.580 1.00 0.00 C ATOM 0 H THR A 60 -3.666 10.653 3.334 1.00 0.00 H new ATOM 0 HA THR A 60 -2.833 9.202 5.532 1.00 0.00 H new ATOM 0 HB THR A 60 -3.373 12.190 5.414 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.367 12.254 4.178 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.220 12.390 6.560 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.372 11.398 7.485 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.059 10.618 6.572 1.00 0.00 H new ATOM 883 N LYS A 61 -5.673 10.756 6.132 1.00 0.00 N ATOM 884 CA LYS A 61 -6.828 10.701 7.009 1.00 0.00 C ATOM 885 C LYS A 61 -7.471 9.312 6.922 1.00 0.00 C ATOM 886 O LYS A 61 -7.715 8.798 5.827 1.00 0.00 O ATOM 887 CB LYS A 61 -7.785 11.869 6.738 1.00 0.00 C ATOM 888 CG LYS A 61 -8.687 11.568 5.550 1.00 0.00 C ATOM 889 CD LYS A 61 -9.544 12.781 5.167 1.00 0.00 C ATOM 890 CE LYS A 61 -10.581 12.420 4.094 1.00 0.00 C ATOM 891 NZ LYS A 61 -11.576 11.436 4.576 1.00 0.00 N ATOM 0 H LYS A 61 -5.774 11.388 5.338 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.522 10.833 8.047 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.393 12.059 7.622 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.212 12.776 6.544 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.078 11.269 4.697 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.335 10.725 5.790 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.053 13.163 6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.901 13.581 4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.096 13.325 3.772 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.070 12.016 3.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.387 11.415 3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -11.140 10.493 4.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.902 11.708 5.525 1.00 0.00 H new ATOM 905 N CYS A 62 -7.771 8.710 8.072 1.00 0.00 N ATOM 906 CA CYS A 62 -8.449 7.425 8.116 1.00 0.00 C ATOM 907 C CYS A 62 -9.757 7.522 7.319 1.00 0.00 C ATOM 908 O CYS A 62 -10.351 8.598 7.200 1.00 0.00 O ATOM 909 CB CYS A 62 -8.670 6.968 9.540 1.00 0.00 C ATOM 910 SG CYS A 62 -7.245 7.239 10.652 1.00 0.00 S ATOM 0 H CYS A 62 -7.551 9.099 8.989 1.00 0.00 H new ATOM 0 HA CYS A 62 -7.821 6.664 7.653 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -9.536 7.491 9.946 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.913 5.905 9.534 1.00 0.00 H new ATOM 915 N GLY A 63 -10.142 6.419 6.675 1.00 0.00 N ATOM 916 CA GLY A 63 -11.143 6.429 5.618 1.00 0.00 C ATOM 917 C GLY A 63 -10.484 6.478 4.236 1.00 0.00 C ATOM 918 O GLY A 63 -11.090 6.060 3.256 1.00 0.00 O ATOM 0 H GLY A 63 -9.765 5.493 6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.767 5.539 5.695 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.799 7.290 5.742 1.00 0.00 H new ATOM 922 N GLY A 64 -9.256 7.007 4.140 1.00 0.00 N ATOM 923 CA GLY A 64 -8.529 7.108 2.883 1.00 0.00 C ATOM 924 C GLY A 64 -8.396 5.764 2.162 1.00 0.00 C ATOM 925 O GLY A 64 -8.801 5.634 1.010 1.00 0.00 O ATOM 0 H GLY A 64 -8.743 7.376 4.941 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.039 7.816 2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.535 7.511 3.075 1.00 0.00 H new ATOM 929 N CYS A 65 -7.790 4.783 2.835 1.00 0.00 N ATOM 930 CA CYS A 65 -7.582 3.436 2.305 1.00 0.00 C ATOM 931 C CYS A 65 -8.752 2.556 2.719 1.00 0.00 C ATOM 932 O CYS A 65 -9.403 1.926 1.889 1.00 0.00 O ATOM 933 CB CYS A 65 -6.288 2.874 2.841 1.00 0.00 C ATOM 934 SG CYS A 65 -4.922 3.784 2.094 1.00 0.00 S ATOM 0 H CYS A 65 -7.424 4.906 3.779 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.523 3.469 1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.256 2.965 3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.210 1.812 2.607 1.00 0.00 H new ATOM 939 N HIS A 66 -8.984 2.506 4.030 1.00 0.00 N ATOM 940 CA HIS A 66 -10.001 1.683 4.650 1.00 0.00 C ATOM 941 C HIS A 66 -11.395 2.189 4.286 1.00 0.00 C ATOM 942 O HIS A 66 -11.811 3.253 4.739 1.00 0.00 O ATOM 943 CB HIS A 66 -9.782 1.693 6.160 1.00 0.00 C ATOM 944 CG HIS A 66 -8.478 1.060 6.572 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.237 -0.290 6.651 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.354 1.711 6.998 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.993 -0.448 7.136 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.412 0.744 7.369 1.00 0.00 N ATOM 0 H HIS A 66 -8.450 3.056 4.703 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.925 0.659 4.285 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.809 2.722 6.518 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.604 1.166 6.644 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.883 -1.035 6.390 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.217 2.781 7.041 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.523 -1.404 7.315 1.00 0.00 H new ATOM 956 N ILE A 67 -12.117 1.427 3.468 1.00 0.00 N ATOM 957 CA ILE A 67 -13.467 1.755 3.054 1.00 0.00 C ATOM 958 C ILE A 67 -14.426 1.467 4.215 1.00 0.00 C ATOM 959 O ILE A 67 -14.744 0.308 4.491 1.00 0.00 O ATOM 960 CB ILE A 67 -13.828 0.983 1.770 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.837 1.345 0.645 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.270 1.298 1.339 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.102 0.603 -0.669 1.00 0.00 C ATOM 0 H ILE A 67 -11.770 0.553 3.072 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.550 2.814 2.811 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.759 -0.086 1.971 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.884 2.419 0.462 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -11.824 1.123 0.980 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.507 0.744 0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.959 1.007 2.132 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.367 2.367 1.148 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.367 0.908 -1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.026 -0.471 -0.502 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.103 0.844 -1.028 1.00 0.00 H new ATOM 975 N LYS A 68 -14.910 2.545 4.840 1.00 0.00 N ATOM 976 CA LYS A 68 -15.937 2.573 5.875 1.00 0.00 C ATOM 977 C LYS A 68 -15.370 2.187 7.245 1.00 0.00 C ATOM 978 O LYS A 68 -16.200 1.904 8.140 1.00 0.00 O ATOM 979 CB LYS A 68 -17.159 1.717 5.489 1.00 0.00 C ATOM 980 CG LYS A 68 -18.463 2.326 6.034 1.00 0.00 C ATOM 981 CD LYS A 68 -19.545 1.264 6.287 1.00 0.00 C ATOM 982 CE LYS A 68 -19.584 0.811 7.756 1.00 0.00 C ATOM 983 NZ LYS A 68 -18.276 0.326 8.240 1.00 0.00 N ATOM 984 OXT LYS A 68 -14.131 2.183 7.386 1.00 0.00 O ATOM 0 H LYS A 68 -14.569 3.481 4.618 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.287 3.602 5.957 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -17.220 1.634 4.404 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -17.036 0.707 5.879 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -18.253 2.855 6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -18.840 3.063 5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -20.519 1.666 6.007 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -19.361 0.401 5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -19.911 1.643 8.379 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -20.324 0.019 7.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -18.395 -0.121 9.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -17.893 -0.370 7.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -17.617 1.127 8.322 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.715 -7.134 -5.036 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.064 -9.739 -2.840 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.323 -9.239 -7.194 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.839 -4.550 -7.310 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.529 -4.887 -2.633 1.00 0.00 C HETATM 1004 NA HEC A 69 5.149 -9.124 -5.003 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.761 -9.999 -4.027 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.198 -11.312 -4.433 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.878 -11.173 -5.626 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.818 -9.777 -5.998 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.509 -12.283 -6.435 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.849 -12.604 -3.728 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.358 -12.954 -3.831 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.892 -12.973 -5.283 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.050 -12.115 -5.630 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.403 -13.841 -6.024 1.00 0.00 O HETATM 1015 NB HEC A 69 5.494 -6.916 -6.896 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.129 -7.904 -7.585 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.533 -7.347 -8.858 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.095 -6.037 -8.897 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.421 -5.776 -7.647 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.219 -8.100 -9.973 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.244 -5.050 -10.044 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.459 -5.472 -11.285 1.00 0.00 C HETATM 1023 NC HEC A 69 4.259 -5.077 -4.984 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.373 -4.240 -6.044 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.959 -2.921 -5.618 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.657 -3.010 -4.277 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.810 -4.393 -3.898 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.915 -1.657 -6.455 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.339 -1.863 -3.338 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.014 -1.166 -3.641 1.00 0.00 C HETATM 1031 ND HEC A 69 3.909 -7.287 -3.092 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.536 -6.233 -2.322 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.108 -6.743 -1.049 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.187 -8.116 -1.111 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.737 -8.452 -2.408 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.681 -5.898 0.125 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.805 -9.071 -0.006 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.308 -9.361 0.064 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.008 -10.350 1.182 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.017 -10.132 1.859 1.00 0.00 O HETATM 1041 O2D HEC A 69 1.806 -11.301 1.341 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.503 -5.248 0.424 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.822 -5.289 -0.158 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.408 -6.545 0.959 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.915 -1.430 -6.825 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.241 -1.803 -7.299 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.558 -0.828 -5.844 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.168 -8.497 -9.613 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.583 -8.922 -10.302 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.402 -7.425 -10.809 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.267 -12.786 -5.834 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.743 -13.001 -6.728 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.973 -11.864 -7.328 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.760 -8.434 0.233 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.965 -9.765 -0.889 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.040 -0.758 -4.651 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.198 -1.884 -3.561 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.857 -0.357 -2.927 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.817 -6.442 -11.629 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.399 -5.542 -11.039 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.600 -4.733 -12.074 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.179 -13.928 -3.377 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.772 -12.227 -3.268 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.342 -10.009 -0.147 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.131 -8.658 0.948 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.438 -13.416 -4.154 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.127 -12.526 -2.677 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.290 -4.176 -1.842 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.747 -3.794 -8.090 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.895 -9.892 -7.853 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.761 -10.584 -2.222 1.00 0.00 H new HETATM 0 H2D HEC A 69 1.505 -11.859 2.088 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.882 -13.913 -6.851 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.290 3.245 -3.170 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.633 5.029 -5.017 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.812 1.602 -1.426 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.077 1.494 -1.294 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.262 5.080 -4.608 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.346 3.326 -3.187 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.084 4.127 -4.028 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.474 3.857 -3.746 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.531 2.907 -2.750 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.171 2.559 -2.396 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.809 2.342 -2.173 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.661 4.482 -4.436 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.984 3.840 -5.787 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.163 4.530 -6.464 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.787 3.873 -7.323 1.00 0.00 O HETATM 1089 O2A HEC A 70 -8.418 5.702 -6.111 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.350 1.772 -1.664 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.486 1.277 -1.104 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.092 0.320 -0.088 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.712 0.343 0.003 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.258 1.223 -1.050 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.042 -0.540 0.705 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.202 -0.368 1.009 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.327 -1.881 0.778 1.00 0.00 C HETATM 1098 NC HEC A 70 0.793 3.247 -3.011 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.527 2.448 -2.184 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.919 2.791 -2.336 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.960 3.849 -3.223 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.609 4.100 -3.672 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.079 2.167 -1.575 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.157 4.655 -3.666 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.529 3.983 -3.546 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.197 4.755 -4.614 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.042 5.329 -5.033 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.387 6.314 -6.024 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.755 6.285 -6.188 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.277 5.312 -5.247 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.598 7.201 -6.743 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.520 7.127 -7.191 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.333 6.641 -8.638 1.00 0.00 C HETATM 1114 CGD HEC A 70 -2.048 7.776 -9.618 1.00 0.00 C HETATM 1115 O1D HEC A 70 -2.819 7.950 -10.582 1.00 0.00 O HETATM 1116 O2D HEC A 70 -0.990 8.426 -9.473 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.136 7.811 -6.017 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.307 6.584 -7.295 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.064 7.850 -7.437 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.944 2.333 -0.506 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.111 1.096 -1.774 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.014 2.624 -1.898 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.726 0.096 1.267 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.612 -1.174 0.026 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.476 -1.165 1.396 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.399 3.148 -1.736 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.383 1.860 -2.964 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.568 1.610 -1.402 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.512 5.925 -8.671 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.231 6.111 -8.956 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.718 3.726 -2.504 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.545 3.077 -4.152 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.301 4.668 -3.897 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.657 -2.343 0.855 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.737 -2.065 -0.215 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.990 -2.310 1.530 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.109 3.893 -6.435 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.212 2.784 -5.644 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.581 7.109 -6.940 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.192 8.164 -7.115 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.533 4.403 -3.787 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.469 5.545 -4.583 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.062 5.687 -5.032 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.822 0.916 -0.747 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.611 1.084 -0.895 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.377 5.532 -5.634 1.00 0.00 H new HETATM 0 H2D HEC A 70 -1.192 9.385 -9.478 1.00 0.00 H new HETATM 0 H2A HEC A 70 -9.189 6.035 -6.615 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.674 1.075 8.224 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.204 -2.299 8.872 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.290 1.490 11.238 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.878 4.482 7.620 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.375 0.645 4.978 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.152 -0.178 9.781 1.00 0.00 N HETATM 1155 C1A HEC A 71 -4.835 -1.512 9.852 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.304 -1.991 11.141 1.00 0.00 C HETATM 1157 C3A HEC A 71 -5.829 -0.905 11.809 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.797 0.221 10.912 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.254 -0.848 13.257 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.247 -3.413 11.667 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.596 -4.146 11.645 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.477 -3.794 12.840 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.328 -2.893 12.689 1.00 0.00 O HETATM 1164 O2A HEC A 71 -7.293 -4.431 13.898 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.497 2.690 9.219 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.117 2.624 10.433 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.512 3.972 10.789 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.050 4.814 9.794 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.438 3.980 8.791 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.277 4.385 12.026 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.914 6.329 9.813 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.527 6.751 10.314 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.196 2.347 6.590 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.371 3.694 6.601 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.940 4.208 5.325 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.676 3.127 4.517 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.719 1.946 5.366 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.850 5.657 4.912 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.467 3.195 3.008 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.366 4.169 2.591 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.891 -0.529 7.136 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.438 -0.466 5.839 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.025 -1.803 5.479 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.216 -2.613 6.573 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.799 -1.809 7.621 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.472 -2.259 4.152 1.00 0.00 C HETATM 1187 CAD HEC A 71 -2.882 -4.084 6.610 1.00 0.00 C HETATM 1188 CBD HEC A 71 -3.909 -4.963 5.895 1.00 0.00 C HETATM 1189 CGD HEC A 71 -3.218 -6.133 5.223 1.00 0.00 C HETATM 1190 O1D HEC A 71 -2.839 -5.951 4.047 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.049 -7.162 5.907 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.205 -2.069 3.368 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.555 -1.712 3.932 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.255 -3.326 4.195 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.836 6.117 4.980 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.159 6.181 5.572 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.490 5.721 3.885 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.246 3.885 12.039 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.712 4.103 12.914 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.426 5.465 12.018 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.041 -1.581 13.434 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.400 -1.071 13.896 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.628 0.149 13.487 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -4.646 -5.328 6.610 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.449 -4.375 5.153 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.620 5.173 2.931 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.421 3.863 3.039 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -2.271 4.167 1.505 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.375 6.374 11.326 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.762 6.340 9.655 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.457 7.839 10.318 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.124 -3.899 10.724 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.420 -5.222 11.633 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -1.904 -4.238 6.154 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -2.803 -4.404 7.649 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.529 -3.979 11.074 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -4.872 -3.395 12.690 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.040 0.484 3.953 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.836 5.564 7.497 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.840 1.603 12.172 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.019 -3.349 9.097 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.479 -7.923 5.464 1.00 0.00 H new HETATM 0 H2A HEC A 71 -7.516 -3.863 14.665 1.00 0.00 H new