USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=22 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 23 LYS NZ :NH3+ -148:sc= 0.36 (180deg=-1.92!) USER MOD Set 1.2: A 70 HEC O2D : rot -130:sc= 0.487 USER MOD Set 2.1: A 57 ASN : amide:sc= 1.83 K(o=2.7,f=-3!) USER MOD Set 2.2: A 70 HEC O2A : rot -110:sc= 0.919 USER MOD Set 3.1: A 51 THR OG1 : rot -174:sc= 2.21 USER MOD Set 3.2: A 54 LYS NZ :NH3+ 178:sc= 1.07 (180deg=-0.182) USER MOD Set 4.1: A 36 LYS NZ :NH3+ -157:sc= 0.304 (180deg=-0.415!) USER MOD Set 4.2: A 69 HEC O2D : rot 111:sc= -0.148 USER MOD Set 5.1: A 8 ASN : amide:sc=-0.00464 K(o=0.43,f=-7.2!) USER MOD Set 5.2: A 10 LYS NZ :NH3+ 180:sc= 0.282 (180deg=-0.248) USER MOD Set 5.3: A 71 HEC O2A : rot -25:sc= 0.149 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 36:sc= 0.414 USER MOD Single : A 6 TYR OH : rot 151:sc= 0.534 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.869 K(o=-0.87,f=-0.026) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.047 USER MOD Single : A 18 LYS NZ :NH3+ 149:sc= 1.14 (180deg=1.01) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00482 USER MOD Single : A 41 LYS NZ :NH3+ 151:sc= 0.894 (180deg=-0.255) 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+ -158:sc= 1.16 (180deg=0.707) USER MOD Single : A 50 LYS NZ :NH3+ 157:sc= 1.21 (180deg=1.09) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.983 K(o=-0.98,f=-6.9!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0138) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2A : rot 166:sc= 0 USER MOD Single : A 71 HEC O2D : rot 140:sc= -0.362 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.537 5.532 -7.573 1.00 0.00 N ATOM 2 CA ALA A 1 9.720 4.656 -7.674 1.00 0.00 C ATOM 3 C ALA A 1 9.263 3.265 -8.102 1.00 0.00 C ATOM 4 O ALA A 1 8.755 2.516 -7.272 1.00 0.00 O ATOM 5 CB ALA A 1 10.502 4.607 -6.357 1.00 0.00 C ATOM 0 H1 ALA A 1 8.835 6.485 -7.282 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.064 5.585 -8.498 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.877 5.145 -6.868 1.00 0.00 H new ATOM 0 HA ALA A 1 10.403 5.060 -8.421 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.366 3.952 -6.471 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.839 5.610 -6.097 1.00 0.00 H new ATOM 0 HB3 ALA A 1 9.858 4.224 -5.565 1.00 0.00 H new ATOM 13 N ASP A 2 9.344 2.998 -9.405 1.00 0.00 N ATOM 14 CA ASP A 2 8.602 2.011 -10.173 1.00 0.00 C ATOM 15 C ASP A 2 8.759 0.566 -9.691 1.00 0.00 C ATOM 16 O ASP A 2 9.403 -0.253 -10.341 1.00 0.00 O ATOM 17 CB ASP A 2 8.975 2.185 -11.655 1.00 0.00 C ATOM 18 CG ASP A 2 8.665 3.590 -12.166 1.00 0.00 C ATOM 19 OD1 ASP A 2 9.120 4.544 -11.489 1.00 0.00 O ATOM 20 OD2 ASP A 2 7.956 3.684 -13.189 1.00 0.00 O ATOM 0 H ASP A 2 9.991 3.517 -9.999 1.00 0.00 H new ATOM 0 HA ASP A 2 7.539 2.200 -10.023 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.037 1.978 -11.787 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.431 1.454 -12.253 1.00 0.00 H new ATOM 25 N VAL A 3 8.076 0.273 -8.584 1.00 0.00 N ATOM 26 CA VAL A 3 7.983 -1.000 -7.887 1.00 0.00 C ATOM 27 C VAL A 3 9.200 -1.178 -6.980 1.00 0.00 C ATOM 28 O VAL A 3 10.337 -0.973 -7.400 1.00 0.00 O ATOM 29 CB VAL A 3 7.686 -2.202 -8.807 1.00 0.00 C ATOM 30 CG1 VAL A 3 7.456 -3.474 -7.977 1.00 0.00 C ATOM 31 CG2 VAL A 3 6.422 -1.947 -9.641 1.00 0.00 C ATOM 0 H VAL A 3 7.525 0.991 -8.113 1.00 0.00 H new ATOM 0 HA VAL A 3 7.100 -0.973 -7.249 1.00 0.00 H new ATOM 0 HB VAL A 3 8.547 -2.331 -9.462 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.248 -4.311 -8.644 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.348 -3.691 -7.389 1.00 0.00 H new ATOM 0 HG13 VAL A 3 6.609 -3.324 -7.308 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.230 -2.807 -10.283 1.00 0.00 H new ATOM 0 HG22 VAL A 3 5.572 -1.794 -8.976 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.565 -1.059 -10.257 1.00 0.00 H new ATOM 41 N VAL A 4 8.956 -1.516 -5.713 1.00 0.00 N ATOM 42 CA VAL A 4 9.987 -1.714 -4.709 1.00 0.00 C ATOM 43 C VAL A 4 9.374 -2.605 -3.636 1.00 0.00 C ATOM 44 O VAL A 4 8.193 -2.956 -3.713 1.00 0.00 O ATOM 45 CB VAL A 4 10.455 -0.349 -4.154 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.355 0.366 -3.358 1.00 0.00 C ATOM 47 CG2 VAL A 4 11.703 -0.452 -3.266 1.00 0.00 C ATOM 0 H VAL A 4 8.012 -1.662 -5.354 1.00 0.00 H new ATOM 0 HA VAL A 4 10.877 -2.192 -5.118 1.00 0.00 H new ATOM 0 HB VAL A 4 10.703 0.233 -5.042 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.734 1.319 -2.990 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.495 0.542 -4.004 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.054 -0.255 -2.514 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.979 0.540 -2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.491 -1.098 -2.414 1.00 0.00 H new ATOM 0 HG23 VAL A 4 12.527 -0.872 -3.843 1.00 0.00 H new ATOM 57 N THR A 5 10.146 -2.934 -2.607 1.00 0.00 N ATOM 58 CA THR A 5 9.595 -3.505 -1.411 1.00 0.00 C ATOM 59 C THR A 5 10.473 -3.192 -0.224 1.00 0.00 C ATOM 60 O THR A 5 11.671 -2.946 -0.350 1.00 0.00 O ATOM 61 CB THR A 5 9.470 -5.024 -1.605 1.00 0.00 C ATOM 62 OG1 THR A 5 8.956 -5.594 -0.434 1.00 0.00 O ATOM 63 CG2 THR A 5 10.789 -5.726 -1.951 1.00 0.00 C ATOM 0 H THR A 5 11.158 -2.810 -2.589 1.00 0.00 H new ATOM 0 HA THR A 5 8.611 -3.078 -1.218 1.00 0.00 H new ATOM 0 HB THR A 5 8.806 -5.167 -2.457 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.299 -4.986 -0.035 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.612 -6.795 -2.071 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.186 -5.317 -2.880 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.508 -5.565 -1.148 1.00 0.00 H new ATOM 71 N TYR A 6 9.800 -3.178 0.919 1.00 0.00 N ATOM 72 CA TYR A 6 10.354 -2.933 2.220 1.00 0.00 C ATOM 73 C TYR A 6 10.370 -4.300 2.887 1.00 0.00 C ATOM 74 O TYR A 6 9.339 -4.812 3.339 1.00 0.00 O ATOM 75 CB TYR A 6 9.497 -1.891 2.939 1.00 0.00 C ATOM 76 CG TYR A 6 9.689 -0.451 2.478 1.00 0.00 C ATOM 77 CD1 TYR A 6 9.812 -0.127 1.112 1.00 0.00 C ATOM 78 CD2 TYR A 6 9.645 0.590 3.425 1.00 0.00 C ATOM 79 CE1 TYR A 6 10.031 1.195 0.705 1.00 0.00 C ATOM 80 CE2 TYR A 6 9.803 1.926 3.011 1.00 0.00 C ATOM 81 CZ TYR A 6 10.074 2.217 1.662 1.00 0.00 C ATOM 82 OH TYR A 6 10.333 3.493 1.265 1.00 0.00 O ATOM 0 H TYR A 6 8.795 -3.349 0.951 1.00 0.00 H new ATOM 0 HA TYR A 6 11.361 -2.516 2.218 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.448 -2.158 2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.711 -1.944 4.006 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.736 -0.908 0.370 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.490 0.363 4.469 1.00 0.00 H new ATOM 0 HE1 TYR A 6 10.166 1.425 -0.341 1.00 0.00 H new ATOM 0 HE2 TYR A 6 9.716 2.728 3.729 1.00 0.00 H new ATOM 0 HH TYR A 6 9.901 4.121 1.881 1.00 0.00 H new ATOM 92 N GLU A 7 11.538 -4.942 2.831 1.00 0.00 N ATOM 93 CA GLU A 7 11.755 -6.198 3.517 1.00 0.00 C ATOM 94 C GLU A 7 11.457 -6.013 5.011 1.00 0.00 C ATOM 95 O GLU A 7 11.666 -4.942 5.579 1.00 0.00 O ATOM 96 CB GLU A 7 13.130 -6.787 3.165 1.00 0.00 C ATOM 97 CG GLU A 7 14.314 -6.120 3.882 1.00 0.00 C ATOM 98 CD GLU A 7 14.692 -6.818 5.189 1.00 0.00 C ATOM 99 OE1 GLU A 7 13.850 -7.590 5.701 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.836 -6.591 5.635 1.00 0.00 O ATOM 0 H GLU A 7 12.348 -4.603 2.312 1.00 0.00 H new ATOM 0 HA GLU A 7 11.058 -6.963 3.175 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.128 -7.850 3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.281 -6.705 2.089 1.00 0.00 H new ATOM 0 HG2 GLU A 7 15.178 -6.114 3.217 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.065 -5.080 4.091 1.00 0.00 H new ATOM 107 N ASN A 8 10.849 -7.036 5.602 1.00 0.00 N ATOM 108 CA ASN A 8 10.278 -7.036 6.937 1.00 0.00 C ATOM 109 C ASN A 8 10.193 -8.494 7.367 1.00 0.00 C ATOM 110 O ASN A 8 10.458 -9.389 6.561 1.00 0.00 O ATOM 111 CB ASN A 8 8.892 -6.383 6.931 1.00 0.00 C ATOM 112 CG ASN A 8 7.936 -7.129 6.007 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.348 -8.147 6.369 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.805 -6.662 4.774 1.00 0.00 N ATOM 0 H ASN A 8 10.737 -7.935 5.134 1.00 0.00 H new ATOM 0 HA ASN A 8 10.892 -6.461 7.630 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.488 -6.371 7.943 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.977 -5.345 6.609 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.208 -7.148 4.105 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.301 -5.816 4.494 1.00 0.00 H new ATOM 121 N LYS A 9 9.817 -8.752 8.620 1.00 0.00 N ATOM 122 CA LYS A 9 9.937 -10.069 9.208 1.00 0.00 C ATOM 123 C LYS A 9 8.761 -10.967 8.812 1.00 0.00 C ATOM 124 O LYS A 9 8.836 -12.176 9.023 1.00 0.00 O ATOM 125 CB LYS A 9 10.087 -9.950 10.735 1.00 0.00 C ATOM 126 CG LYS A 9 11.431 -10.467 11.269 1.00 0.00 C ATOM 127 CD LYS A 9 11.524 -12.002 11.317 1.00 0.00 C ATOM 128 CE LYS A 9 12.024 -12.632 10.006 1.00 0.00 C ATOM 129 NZ LYS A 9 12.237 -14.087 10.136 1.00 0.00 N ATOM 0 H LYS A 9 9.423 -8.050 9.247 1.00 0.00 H new ATOM 0 HA LYS A 9 10.835 -10.547 8.818 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.971 -8.905 11.022 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.279 -10.503 11.214 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.235 -10.082 10.641 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.591 -10.070 12.271 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.193 -12.292 12.127 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.541 -12.410 11.554 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.300 -12.441 9.213 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.957 -12.154 9.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.574 -14.471 9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.946 -14.269 10.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.341 -14.547 10.395 1.00 0.00 H new ATOM 143 N LYS A 10 7.667 -10.398 8.290 1.00 0.00 N ATOM 144 CA LYS A 10 6.590 -11.194 7.714 1.00 0.00 C ATOM 145 C LYS A 10 7.048 -11.745 6.369 1.00 0.00 C ATOM 146 O LYS A 10 7.224 -12.951 6.226 1.00 0.00 O ATOM 147 CB LYS A 10 5.284 -10.398 7.558 1.00 0.00 C ATOM 148 CG LYS A 10 4.886 -9.498 8.729 1.00 0.00 C ATOM 149 CD LYS A 10 4.425 -10.237 9.995 1.00 0.00 C ATOM 150 CE LYS A 10 5.519 -10.871 10.869 1.00 0.00 C ATOM 151 NZ LYS A 10 6.593 -9.931 11.246 1.00 0.00 N ATOM 0 H LYS A 10 7.510 -9.391 8.257 1.00 0.00 H new ATOM 0 HA LYS A 10 6.369 -12.012 8.400 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.367 -9.778 6.665 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.473 -11.105 7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.736 -8.866 8.986 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.084 -8.836 8.402 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.863 -9.535 10.611 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.732 -11.024 9.695 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.063 -11.270 11.775 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.957 -11.714 10.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.295 -10.424 11.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.054 -9.568 10.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.188 -9.138 11.783 1.00 0.00 H new ATOM 165 N GLY A 11 7.227 -10.863 5.384 1.00 0.00 N ATOM 166 CA GLY A 11 7.511 -11.294 4.023 1.00 0.00 C ATOM 167 C GLY A 11 7.196 -10.216 2.995 1.00 0.00 C ATOM 168 O GLY A 11 6.344 -10.407 2.132 1.00 0.00 O ATOM 0 H GLY A 11 7.180 -9.852 5.507 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.562 -11.571 3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.928 -12.187 3.799 1.00 0.00 H new ATOM 172 N ASN A 12 7.938 -9.110 3.095 1.00 0.00 N ATOM 173 CA ASN A 12 8.296 -8.214 1.993 1.00 0.00 C ATOM 174 C ASN A 12 7.080 -7.554 1.345 1.00 0.00 C ATOM 175 O ASN A 12 6.436 -8.112 0.463 1.00 0.00 O ATOM 176 CB ASN A 12 9.145 -8.927 0.933 1.00 0.00 C ATOM 177 CG ASN A 12 10.309 -9.772 1.462 1.00 0.00 C ATOM 178 OD1 ASN A 12 10.792 -10.658 0.768 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.772 -9.537 2.690 1.00 0.00 N ATOM 0 H ASN A 12 8.323 -8.801 3.988 1.00 0.00 H new ATOM 0 HA ASN A 12 8.895 -7.421 2.440 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.491 -9.572 0.346 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.547 -8.176 0.253 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.538 -10.098 3.062 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.360 -8.796 3.257 1.00 0.00 H new ATOM 186 N VAL A 13 6.786 -6.331 1.773 1.00 0.00 N ATOM 187 CA VAL A 13 5.647 -5.579 1.266 1.00 0.00 C ATOM 188 C VAL A 13 5.905 -5.196 -0.188 1.00 0.00 C ATOM 189 O VAL A 13 6.644 -4.242 -0.428 1.00 0.00 O ATOM 190 CB VAL A 13 5.430 -4.308 2.100 1.00 0.00 C ATOM 191 CG1 VAL A 13 4.237 -3.506 1.569 1.00 0.00 C ATOM 192 CG2 VAL A 13 5.176 -4.645 3.569 1.00 0.00 C ATOM 0 H VAL A 13 7.330 -5.835 2.479 1.00 0.00 H new ATOM 0 HA VAL A 13 4.753 -6.199 1.334 1.00 0.00 H new ATOM 0 HB VAL A 13 6.340 -3.713 2.019 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.102 -2.610 2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.423 -3.219 0.534 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.336 -4.117 1.620 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.026 -3.724 4.133 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.286 -5.269 3.650 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.034 -5.182 3.973 1.00 0.00 H new ATOM 202 N THR A 14 5.316 -5.892 -1.159 1.00 0.00 N ATOM 203 CA THR A 14 5.353 -5.417 -2.533 1.00 0.00 C ATOM 204 C THR A 14 4.678 -4.043 -2.626 1.00 0.00 C ATOM 205 O THR A 14 3.465 -3.929 -2.456 1.00 0.00 O ATOM 206 CB THR A 14 4.693 -6.449 -3.455 1.00 0.00 C ATOM 207 OG1 THR A 14 5.310 -7.702 -3.244 1.00 0.00 O ATOM 208 CG2 THR A 14 4.839 -6.069 -4.931 1.00 0.00 C ATOM 0 H THR A 14 4.817 -6.771 -1.020 1.00 0.00 H new ATOM 0 HA THR A 14 6.386 -5.297 -2.859 1.00 0.00 H new ATOM 0 HB THR A 14 3.629 -6.487 -3.219 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.896 -8.373 -3.827 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.358 -6.826 -5.551 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.367 -5.102 -5.106 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.896 -6.008 -5.188 1.00 0.00 H new ATOM 216 N PHE A 15 5.464 -2.995 -2.890 1.00 0.00 N ATOM 217 CA PHE A 15 4.939 -1.696 -3.270 1.00 0.00 C ATOM 218 C PHE A 15 4.698 -1.748 -4.763 1.00 0.00 C ATOM 219 O PHE A 15 5.627 -1.530 -5.543 1.00 0.00 O ATOM 220 CB PHE A 15 5.943 -0.569 -3.023 1.00 0.00 C ATOM 221 CG PHE A 15 6.099 -0.053 -1.616 1.00 0.00 C ATOM 222 CD1 PHE A 15 6.029 -0.919 -0.510 1.00 0.00 C ATOM 223 CD2 PHE A 15 6.498 1.284 -1.440 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.394 -0.462 0.764 1.00 0.00 C ATOM 225 CE2 PHE A 15 6.905 1.726 -0.176 1.00 0.00 C ATOM 226 CZ PHE A 15 6.850 0.853 0.918 1.00 0.00 C ATOM 0 H PHE A 15 6.482 -3.032 -2.844 1.00 0.00 H new ATOM 0 HA PHE A 15 4.043 -1.495 -2.682 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.920 -0.913 -3.362 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.663 0.272 -3.657 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.694 -1.937 -0.642 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.490 1.967 -2.277 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.324 -1.118 1.619 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.260 2.737 -0.044 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.163 1.198 1.892 1.00 0.00 H new ATOM 236 N ASP A 16 3.453 -1.963 -5.156 1.00 0.00 N ATOM 237 CA ASP A 16 2.993 -1.779 -6.518 1.00 0.00 C ATOM 238 C ASP A 16 3.013 -0.280 -6.864 1.00 0.00 C ATOM 239 O ASP A 16 1.967 0.325 -7.059 1.00 0.00 O ATOM 240 CB ASP A 16 1.591 -2.395 -6.598 1.00 0.00 C ATOM 241 CG ASP A 16 1.653 -3.901 -6.772 1.00 0.00 C ATOM 242 OD1 ASP A 16 1.841 -4.582 -5.744 1.00 0.00 O ATOM 243 OD2 ASP A 16 1.540 -4.328 -7.941 1.00 0.00 O ATOM 0 H ASP A 16 2.720 -2.277 -4.521 1.00 0.00 H new ATOM 0 HA ASP A 16 3.636 -2.270 -7.248 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.035 -2.155 -5.692 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.046 -1.954 -7.432 1.00 0.00 H new ATOM 248 N HIS A 17 4.198 0.336 -6.935 1.00 0.00 N ATOM 249 CA HIS A 17 4.347 1.785 -7.072 1.00 0.00 C ATOM 250 C HIS A 17 3.835 2.248 -8.441 1.00 0.00 C ATOM 251 O HIS A 17 2.800 2.902 -8.535 1.00 0.00 O ATOM 252 CB HIS A 17 5.816 2.197 -6.837 1.00 0.00 C ATOM 253 CG HIS A 17 6.041 3.382 -5.930 1.00 0.00 C ATOM 254 ND1 HIS A 17 7.106 3.528 -5.071 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.229 4.472 -5.767 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.915 4.668 -4.382 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.780 5.276 -4.762 1.00 0.00 N ATOM 0 H HIS A 17 5.087 -0.163 -6.898 1.00 0.00 H new ATOM 0 HA HIS A 17 3.742 2.280 -6.313 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.349 1.342 -6.421 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.269 2.415 -7.804 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.895 2.889 -4.974 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.322 4.676 -6.317 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.586 5.044 -3.624 1.00 0.00 H new ATOM 265 N LYS A 18 4.565 1.895 -9.507 1.00 0.00 N ATOM 266 CA LYS A 18 4.213 2.206 -10.888 1.00 0.00 C ATOM 267 C LYS A 18 2.794 1.721 -11.161 1.00 0.00 C ATOM 268 O LYS A 18 1.952 2.476 -11.625 1.00 0.00 O ATOM 269 CB LYS A 18 5.233 1.554 -11.833 1.00 0.00 C ATOM 270 CG LYS A 18 4.759 1.500 -13.288 1.00 0.00 C ATOM 271 CD LYS A 18 5.928 1.124 -14.210 1.00 0.00 C ATOM 272 CE LYS A 18 5.458 0.678 -15.601 1.00 0.00 C ATOM 273 NZ LYS A 18 4.578 1.674 -16.241 1.00 0.00 N ATOM 0 H LYS A 18 5.437 1.373 -9.425 1.00 0.00 H new ATOM 0 HA LYS A 18 4.242 3.282 -11.059 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.170 2.108 -11.783 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.443 0.541 -11.488 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.956 0.770 -13.390 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.350 2.467 -13.582 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.596 1.979 -14.312 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.506 0.322 -13.751 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.326 0.502 -16.236 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.928 -0.271 -15.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.701 1.634 -17.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.587 1.466 -16.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.824 2.625 -15.900 1.00 0.00 H new ATOM 287 N ALA A 19 2.545 0.455 -10.844 1.00 0.00 N ATOM 288 CA ALA A 19 1.241 -0.177 -10.921 1.00 0.00 C ATOM 289 C ALA A 19 0.129 0.705 -10.339 1.00 0.00 C ATOM 290 O ALA A 19 -0.749 1.147 -11.072 1.00 0.00 O ATOM 291 CB ALA A 19 1.337 -1.494 -10.167 1.00 0.00 C ATOM 0 H ALA A 19 3.274 -0.178 -10.515 1.00 0.00 H new ATOM 0 HA ALA A 19 0.975 -0.339 -11.965 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.374 -2.003 -10.200 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.097 -2.124 -10.630 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.609 -1.300 -9.129 1.00 0.00 H new ATOM 297 N HIS A 20 0.135 0.972 -9.030 1.00 0.00 N ATOM 298 CA HIS A 20 -0.901 1.795 -8.414 1.00 0.00 C ATOM 299 C HIS A 20 -0.889 3.190 -9.042 1.00 0.00 C ATOM 300 O HIS A 20 -1.938 3.807 -9.198 1.00 0.00 O ATOM 301 CB HIS A 20 -0.768 1.840 -6.882 1.00 0.00 C ATOM 302 CG HIS A 20 -1.181 0.559 -6.189 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.064 -0.699 -6.720 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.807 0.424 -4.973 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.580 -1.566 -5.836 1.00 0.00 C ATOM 306 NE2 HIS A 20 -2.044 -0.938 -4.744 1.00 0.00 N ATOM 0 H HIS A 20 0.844 0.630 -8.381 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.872 1.340 -8.611 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.267 2.063 -6.624 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.375 2.660 -6.499 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.657 -0.934 -7.625 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.072 1.231 -4.306 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.617 -2.635 -5.984 1.00 0.00 H new ATOM 314 N ALA A 21 0.279 3.688 -9.448 1.00 0.00 N ATOM 315 CA ALA A 21 0.342 4.973 -10.130 1.00 0.00 C ATOM 316 C ALA A 21 -0.481 4.950 -11.429 1.00 0.00 C ATOM 317 O ALA A 21 -1.353 5.785 -11.619 1.00 0.00 O ATOM 318 CB ALA A 21 1.795 5.409 -10.342 1.00 0.00 C ATOM 0 H ALA A 21 1.179 3.227 -9.318 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.116 5.731 -9.494 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.815 6.371 -10.853 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.292 5.501 -9.376 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.313 4.666 -10.948 1.00 0.00 H new ATOM 324 N GLU A 22 -0.263 3.990 -12.322 1.00 0.00 N ATOM 325 CA GLU A 22 -0.955 3.943 -13.607 1.00 0.00 C ATOM 326 C GLU A 22 -2.421 3.536 -13.439 1.00 0.00 C ATOM 327 O GLU A 22 -3.304 4.130 -14.055 1.00 0.00 O ATOM 328 CB GLU A 22 -0.180 3.098 -14.631 1.00 0.00 C ATOM 329 CG GLU A 22 0.021 1.620 -14.270 1.00 0.00 C ATOM 330 CD GLU A 22 1.092 0.978 -15.141 1.00 0.00 C ATOM 331 OE1 GLU A 22 2.207 1.545 -15.183 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.802 -0.069 -15.752 1.00 0.00 O ATOM 0 H GLU A 22 0.396 3.225 -12.177 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.981 4.950 -14.023 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.703 3.150 -15.586 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.800 3.552 -14.779 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.304 1.535 -13.221 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.920 1.083 -14.391 1.00 0.00 H new ATOM 339 N LYS A 23 -2.688 2.537 -12.595 1.00 0.00 N ATOM 340 CA LYS A 23 -4.029 2.109 -12.246 1.00 0.00 C ATOM 341 C LYS A 23 -4.852 3.260 -11.655 1.00 0.00 C ATOM 342 O LYS A 23 -5.992 3.471 -12.066 1.00 0.00 O ATOM 343 CB LYS A 23 -3.921 0.965 -11.232 1.00 0.00 C ATOM 344 CG LYS A 23 -3.214 -0.282 -11.789 1.00 0.00 C ATOM 345 CD LYS A 23 -4.159 -1.122 -12.647 1.00 0.00 C ATOM 346 CE LYS A 23 -3.575 -2.529 -12.869 1.00 0.00 C ATOM 347 NZ LYS A 23 -4.628 -3.563 -12.910 1.00 0.00 N ATOM 0 H LYS A 23 -1.958 1.997 -12.130 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.542 1.774 -13.148 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.380 1.318 -10.354 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.922 0.688 -10.900 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.353 0.022 -12.384 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.835 -0.886 -10.965 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.132 -1.198 -12.161 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.320 -0.633 -13.608 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.014 -2.546 -13.803 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.871 -2.760 -12.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.255 -4.454 -12.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.441 -3.254 -12.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.932 -3.711 -13.894 1.00 0.00 H new ATOM 361 N LEU A 24 -4.309 3.954 -10.648 1.00 0.00 N ATOM 362 CA LEU A 24 -5.056 4.909 -9.835 1.00 0.00 C ATOM 363 C LEU A 24 -4.789 6.351 -10.267 1.00 0.00 C ATOM 364 O LEU A 24 -5.728 7.131 -10.409 1.00 0.00 O ATOM 365 CB LEU A 24 -4.708 4.750 -8.346 1.00 0.00 C ATOM 366 CG LEU A 24 -4.681 3.305 -7.817 1.00 0.00 C ATOM 367 CD1 LEU A 24 -4.175 3.338 -6.374 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.062 2.648 -7.870 1.00 0.00 C ATOM 0 H LEU A 24 -3.330 3.865 -10.376 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.114 4.694 -9.985 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.731 5.200 -8.170 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.431 5.318 -7.760 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.022 2.711 -8.449 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.146 2.324 -5.975 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.173 3.766 -6.350 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.845 3.948 -5.767 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.995 1.630 -7.487 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.761 3.220 -7.260 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.415 2.626 -8.901 1.00 0.00 H new ATOM 380 N GLY A 25 -3.515 6.727 -10.421 1.00 0.00 N ATOM 381 CA GLY A 25 -3.081 8.069 -10.770 1.00 0.00 C ATOM 382 C GLY A 25 -1.766 8.369 -10.056 1.00 0.00 C ATOM 383 O GLY A 25 -0.686 8.298 -10.640 1.00 0.00 O ATOM 0 H GLY A 25 -2.737 6.078 -10.300 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.951 8.154 -11.849 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.840 8.797 -10.482 1.00 0.00 H new ATOM 387 N CYS A 26 -1.888 8.689 -8.767 1.00 0.00 N ATOM 388 CA CYS A 26 -0.842 9.135 -7.840 1.00 0.00 C ATOM 389 C CYS A 26 -1.555 9.648 -6.586 1.00 0.00 C ATOM 390 O CYS A 26 -1.237 9.278 -5.452 1.00 0.00 O ATOM 391 CB CYS A 26 0.009 10.252 -8.426 1.00 0.00 C ATOM 392 SG CYS A 26 1.658 10.268 -7.675 1.00 0.00 S ATOM 0 H CYS A 26 -2.796 8.639 -8.304 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.170 8.304 -7.625 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.097 10.120 -9.504 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.480 11.212 -8.261 1.00 0.00 H new ATOM 397 N ASP A 27 -2.581 10.458 -6.863 1.00 0.00 N ATOM 398 CA ASP A 27 -3.443 11.228 -5.977 1.00 0.00 C ATOM 399 C ASP A 27 -3.876 10.344 -4.823 1.00 0.00 C ATOM 400 O ASP A 27 -3.866 10.728 -3.657 1.00 0.00 O ATOM 401 CB ASP A 27 -4.688 11.692 -6.768 1.00 0.00 C ATOM 402 CG ASP A 27 -4.390 12.187 -8.180 1.00 0.00 C ATOM 403 OD1 ASP A 27 -3.888 11.344 -8.963 1.00 0.00 O ATOM 404 OD2 ASP A 27 -4.668 13.373 -8.452 1.00 0.00 O ATOM 0 H ASP A 27 -2.856 10.603 -7.835 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.909 12.097 -5.592 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.394 10.864 -6.828 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.179 12.491 -6.212 1.00 0.00 H new ATOM 409 N ALA A 28 -4.243 9.124 -5.215 1.00 0.00 N ATOM 410 CA ALA A 28 -4.663 8.029 -4.374 1.00 0.00 C ATOM 411 C ALA A 28 -3.832 7.887 -3.096 1.00 0.00 C ATOM 412 O ALA A 28 -4.387 7.568 -2.047 1.00 0.00 O ATOM 413 CB ALA A 28 -4.587 6.757 -5.211 1.00 0.00 C ATOM 0 H ALA A 28 -4.251 8.868 -6.202 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.680 8.223 -4.032 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.898 5.905 -4.607 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.246 6.850 -6.074 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.562 6.606 -5.551 1.00 0.00 H new ATOM 419 N CYS A 29 -2.513 8.086 -3.195 1.00 0.00 N ATOM 420 CA CYS A 29 -1.600 7.974 -2.062 1.00 0.00 C ATOM 421 C CYS A 29 -0.915 9.306 -1.766 1.00 0.00 C ATOM 422 O CYS A 29 -0.728 9.649 -0.601 1.00 0.00 O ATOM 423 CB CYS A 29 -0.560 6.925 -2.334 1.00 0.00 C ATOM 424 SG CYS A 29 -1.317 5.311 -2.674 1.00 0.00 S ATOM 0 H CYS A 29 -2.050 8.331 -4.071 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.188 7.688 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.050 7.228 -3.185 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.107 6.842 -1.476 1.00 0.00 H new ATOM 429 N HIS A 30 -0.488 10.029 -2.805 1.00 0.00 N ATOM 430 CA HIS A 30 0.284 11.251 -2.660 1.00 0.00 C ATOM 431 C HIS A 30 -0.482 12.403 -3.298 1.00 0.00 C ATOM 432 O HIS A 30 -0.651 12.412 -4.515 1.00 0.00 O ATOM 433 CB HIS A 30 1.633 11.113 -3.368 1.00 0.00 C ATOM 434 CG HIS A 30 2.525 10.006 -2.873 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.497 10.120 -1.906 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.837 8.907 -3.614 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.359 9.090 -2.067 1.00 0.00 C ATOM 438 NE2 HIS A 30 4.001 8.335 -3.112 1.00 0.00 N ATOM 0 H HIS A 30 -0.674 9.775 -3.775 1.00 0.00 H new ATOM 0 HA HIS A 30 0.449 11.440 -1.599 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.449 10.957 -4.431 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.170 12.057 -3.272 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.557 10.850 -1.196 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.271 8.538 -4.457 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.217 8.903 -1.439 1.00 0.00 H new ATOM 446 N GLU A 31 -0.877 13.390 -2.494 1.00 0.00 N ATOM 447 CA GLU A 31 -1.479 14.616 -2.995 1.00 0.00 C ATOM 448 C GLU A 31 -0.375 15.587 -3.439 1.00 0.00 C ATOM 449 O GLU A 31 0.464 15.268 -4.281 1.00 0.00 O ATOM 450 CB GLU A 31 -2.398 15.223 -1.918 1.00 0.00 C ATOM 451 CG GLU A 31 -3.508 14.268 -1.493 1.00 0.00 C ATOM 452 CD GLU A 31 -4.480 14.973 -0.557 1.00 0.00 C ATOM 453 OE1 GLU A 31 -5.300 15.757 -1.081 1.00 0.00 O ATOM 454 OE2 GLU A 31 -4.353 14.752 0.666 1.00 0.00 O ATOM 0 H GLU A 31 -0.787 13.358 -1.478 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.098 14.404 -3.867 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.802 15.493 -1.046 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.841 16.143 -2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.039 13.902 -2.372 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.079 13.399 -0.995 1.00 0.00 H new ATOM 461 N GLY A 32 -0.369 16.786 -2.854 1.00 0.00 N ATOM 462 CA GLY A 32 0.543 17.862 -3.201 1.00 0.00 C ATOM 463 C GLY A 32 1.991 17.536 -2.835 1.00 0.00 C ATOM 464 O GLY A 32 2.467 17.975 -1.792 1.00 0.00 O ATOM 0 H GLY A 32 -1.017 17.036 -2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.477 18.061 -4.271 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.237 18.774 -2.688 1.00 0.00 H new ATOM 468 N THR A 33 2.671 16.803 -3.722 1.00 0.00 N ATOM 469 CA THR A 33 4.114 16.568 -3.747 1.00 0.00 C ATOM 470 C THR A 33 4.478 15.314 -2.936 1.00 0.00 C ATOM 471 O THR A 33 4.409 15.341 -1.709 1.00 0.00 O ATOM 472 CB THR A 33 4.915 17.807 -3.301 1.00 0.00 C ATOM 473 OG1 THR A 33 4.444 18.944 -4.003 1.00 0.00 O ATOM 474 CG2 THR A 33 6.408 17.653 -3.604 1.00 0.00 C ATOM 0 H THR A 33 2.196 16.329 -4.490 1.00 0.00 H new ATOM 0 HA THR A 33 4.400 16.383 -4.782 1.00 0.00 H new ATOM 0 HB THR A 33 4.780 17.919 -2.225 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.949 19.735 -3.721 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.940 18.546 -3.276 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.799 16.783 -3.076 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.550 17.520 -4.677 1.00 0.00 H new ATOM 482 N PRO A 34 4.872 14.206 -3.586 1.00 0.00 N ATOM 483 CA PRO A 34 5.236 12.985 -2.892 1.00 0.00 C ATOM 484 C PRO A 34 6.606 13.140 -2.232 1.00 0.00 C ATOM 485 O PRO A 34 7.598 13.393 -2.910 1.00 0.00 O ATOM 486 CB PRO A 34 5.262 11.898 -3.961 1.00 0.00 C ATOM 487 CG PRO A 34 5.667 12.663 -5.209 1.00 0.00 C ATOM 488 CD PRO A 34 5.008 14.029 -5.023 1.00 0.00 C ATOM 0 HA PRO A 34 4.532 12.740 -2.097 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.976 11.111 -3.720 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.289 11.421 -4.077 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.750 12.749 -5.293 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.315 12.168 -6.114 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.617 14.821 -5.459 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.037 14.066 -5.516 1.00 0.00 H new ATOM 496 N ALA A 35 6.663 12.961 -0.912 1.00 0.00 N ATOM 497 CA ALA A 35 7.894 13.012 -0.140 1.00 0.00 C ATOM 498 C ALA A 35 7.807 11.939 0.945 1.00 0.00 C ATOM 499 O ALA A 35 7.833 12.239 2.136 1.00 0.00 O ATOM 500 CB ALA A 35 8.069 14.428 0.406 1.00 0.00 C ATOM 0 H ALA A 35 5.837 12.773 -0.344 1.00 0.00 H new ATOM 0 HA ALA A 35 8.778 12.799 -0.741 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.989 14.482 0.988 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.122 15.134 -0.423 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.221 14.680 1.043 1.00 0.00 H new ATOM 506 N LYS A 36 7.666 10.695 0.473 1.00 0.00 N ATOM 507 CA LYS A 36 7.343 9.464 1.174 1.00 0.00 C ATOM 508 C LYS A 36 6.069 9.564 2.014 1.00 0.00 C ATOM 509 O LYS A 36 5.509 10.647 2.167 1.00 0.00 O ATOM 510 CB LYS A 36 8.561 8.880 1.898 1.00 0.00 C ATOM 511 CG LYS A 36 9.177 9.773 2.980 1.00 0.00 C ATOM 512 CD LYS A 36 9.973 8.891 3.944 1.00 0.00 C ATOM 513 CE LYS A 36 8.990 8.159 4.873 1.00 0.00 C ATOM 514 NZ LYS A 36 9.424 6.781 5.178 1.00 0.00 N ATOM 0 H LYS A 36 7.791 10.516 -0.523 1.00 0.00 H new ATOM 0 HA LYS A 36 7.086 8.720 0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.271 7.934 2.355 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.328 8.655 1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.827 10.522 2.528 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.396 10.311 3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.574 8.171 3.388 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.664 9.499 4.529 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.887 8.719 5.803 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.005 8.132 4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.600 6.211 5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.865 6.361 4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.113 6.798 5.957 1.00 0.00 H new ATOM 528 N ILE A 37 5.556 8.421 2.490 1.00 0.00 N ATOM 529 CA ILE A 37 4.290 8.434 3.243 1.00 0.00 C ATOM 530 C ILE A 37 4.534 8.225 4.727 1.00 0.00 C ATOM 531 O ILE A 37 3.945 8.912 5.556 1.00 0.00 O ATOM 532 CB ILE A 37 3.289 7.418 2.679 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.297 7.583 1.159 1.00 0.00 C ATOM 534 CG2 ILE A 37 1.895 7.630 3.292 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.079 7.007 0.438 1.00 0.00 C ATOM 0 H ILE A 37 5.981 7.501 2.374 1.00 0.00 H new ATOM 0 HA ILE A 37 3.842 9.420 3.123 1.00 0.00 H new ATOM 0 HB ILE A 37 3.569 6.396 2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.370 8.645 0.925 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.194 7.107 0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.201 6.899 2.878 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.950 7.506 4.374 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.544 8.636 3.060 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.179 7.174 -0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.012 5.937 0.634 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.176 7.499 0.799 1.00 0.00 H new ATOM 547 N ALA A 38 5.410 7.265 5.013 1.00 0.00 N ATOM 548 CA ALA A 38 5.797 6.755 6.325 1.00 0.00 C ATOM 549 C ALA A 38 4.999 5.500 6.643 1.00 0.00 C ATOM 550 O ALA A 38 4.395 5.393 7.707 1.00 0.00 O ATOM 551 CB ALA A 38 5.726 7.825 7.399 1.00 0.00 C ATOM 0 H ALA A 38 5.911 6.782 4.267 1.00 0.00 H new ATOM 0 HA ALA A 38 6.848 6.467 6.302 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.023 7.399 8.357 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.398 8.644 7.142 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.706 8.202 7.470 1.00 0.00 H new ATOM 557 N ILE A 39 4.983 4.546 5.709 1.00 0.00 N ATOM 558 CA ILE A 39 4.270 3.305 5.941 1.00 0.00 C ATOM 559 C ILE A 39 5.037 2.435 6.932 1.00 0.00 C ATOM 560 O ILE A 39 6.109 1.921 6.627 1.00 0.00 O ATOM 561 CB ILE A 39 4.001 2.571 4.630 1.00 0.00 C ATOM 562 CG1 ILE A 39 3.154 3.427 3.693 1.00 0.00 C ATOM 563 CG2 ILE A 39 3.289 1.238 4.867 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.723 3.729 4.150 1.00 0.00 C ATOM 0 H ILE A 39 5.449 4.613 4.804 1.00 0.00 H new ATOM 0 HA ILE A 39 3.299 3.537 6.379 1.00 0.00 H new ATOM 0 HB ILE A 39 4.970 2.375 4.171 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.670 4.375 3.537 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.105 2.928 2.725 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.114 0.744 3.911 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.910 0.601 5.497 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.335 1.418 5.362 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.224 4.344 3.401 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.176 2.794 4.275 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.749 4.264 5.099 1.00 0.00 H new ATOM 576 N ASP A 40 4.427 2.245 8.098 1.00 0.00 N ATOM 577 CA ASP A 40 4.720 1.166 9.023 1.00 0.00 C ATOM 578 C ASP A 40 3.446 0.348 9.198 1.00 0.00 C ATOM 579 O ASP A 40 2.415 0.636 8.596 1.00 0.00 O ATOM 580 CB ASP A 40 5.184 1.706 10.384 1.00 0.00 C ATOM 581 CG ASP A 40 4.016 2.053 11.297 1.00 0.00 C ATOM 582 OD1 ASP A 40 3.098 2.770 10.848 1.00 0.00 O ATOM 583 OD2 ASP A 40 3.977 1.457 12.401 1.00 0.00 O ATOM 0 H ASP A 40 3.688 2.864 8.433 1.00 0.00 H new ATOM 0 HA ASP A 40 5.528 0.553 8.624 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.815 0.963 10.871 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.798 2.593 10.230 1.00 0.00 H new ATOM 588 N LYS A 41 3.530 -0.630 10.097 1.00 0.00 N ATOM 589 CA LYS A 41 2.409 -1.417 10.569 1.00 0.00 C ATOM 590 C LYS A 41 1.217 -0.549 10.974 1.00 0.00 C ATOM 591 O LYS A 41 0.084 -0.799 10.563 1.00 0.00 O ATOM 592 CB LYS A 41 2.865 -2.356 11.702 1.00 0.00 C ATOM 593 CG LYS A 41 3.730 -1.813 12.857 1.00 0.00 C ATOM 594 CD LYS A 41 2.927 -1.400 14.102 1.00 0.00 C ATOM 595 CE LYS A 41 3.798 -0.729 15.177 1.00 0.00 C ATOM 596 NZ LYS A 41 4.634 0.368 14.636 1.00 0.00 N ATOM 0 H LYS A 41 4.414 -0.900 10.528 1.00 0.00 H new ATOM 0 HA LYS A 41 2.053 -2.032 9.742 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.968 -2.788 12.145 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.418 -3.174 11.241 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.456 -2.574 13.142 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.295 -0.952 12.500 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.132 -0.716 13.806 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.447 -2.281 14.528 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.156 -0.336 15.965 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.443 -1.479 15.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.804 1.074 15.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.543 -0.017 14.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.142 0.818 13.838 1.00 0.00 H new ATOM 610 N LYS A 42 1.472 0.448 11.815 1.00 0.00 N ATOM 611 CA LYS A 42 0.461 1.345 12.331 1.00 0.00 C ATOM 612 C LYS A 42 -0.296 1.977 11.163 1.00 0.00 C ATOM 613 O LYS A 42 -1.498 1.767 11.044 1.00 0.00 O ATOM 614 CB LYS A 42 1.114 2.375 13.269 1.00 0.00 C ATOM 615 CG LYS A 42 0.170 2.829 14.380 1.00 0.00 C ATOM 616 CD LYS A 42 0.907 3.835 15.277 1.00 0.00 C ATOM 617 CE LYS A 42 0.081 4.187 16.523 1.00 0.00 C ATOM 618 NZ LYS A 42 0.798 5.124 17.415 1.00 0.00 N ATOM 0 H LYS A 42 2.409 0.654 12.160 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.273 0.804 12.928 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.011 1.942 13.712 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.431 3.241 12.689 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.722 3.287 13.953 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.161 1.972 14.967 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.867 3.418 15.581 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.119 4.742 14.711 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.866 4.631 16.217 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.156 3.275 17.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.206 5.336 18.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.690 4.691 17.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.002 6.005 16.901 1.00 0.00 H new ATOM 632 N SER A 43 0.387 2.716 10.287 1.00 0.00 N ATOM 633 CA SER A 43 -0.269 3.337 9.143 1.00 0.00 C ATOM 634 C SER A 43 -0.937 2.288 8.245 1.00 0.00 C ATOM 635 O SER A 43 -2.149 2.356 8.021 1.00 0.00 O ATOM 636 CB SER A 43 0.740 4.188 8.370 1.00 0.00 C ATOM 637 OG SER A 43 1.216 5.224 9.204 1.00 0.00 O ATOM 0 H SER A 43 1.389 2.896 10.350 1.00 0.00 H new ATOM 0 HA SER A 43 -1.064 3.990 9.504 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.570 3.569 8.031 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.272 4.609 7.480 1.00 0.00 H new ATOM 0 HG SER A 43 1.864 5.769 8.711 1.00 0.00 H new ATOM 643 N ALA A 44 -0.140 1.334 7.748 1.00 0.00 N ATOM 644 CA ALA A 44 -0.523 0.252 6.847 1.00 0.00 C ATOM 645 C ALA A 44 -1.909 -0.291 7.151 1.00 0.00 C ATOM 646 O ALA A 44 -2.786 -0.252 6.283 1.00 0.00 O ATOM 647 CB ALA A 44 0.496 -0.886 6.919 1.00 0.00 C ATOM 0 H ALA A 44 0.852 1.300 7.983 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.542 0.671 5.841 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.197 -1.686 6.242 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.479 -0.513 6.629 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.540 -1.271 7.938 1.00 0.00 H new ATOM 653 N HIS A 45 -2.090 -0.817 8.367 1.00 0.00 N ATOM 654 CA HIS A 45 -3.323 -1.500 8.726 1.00 0.00 C ATOM 655 C HIS A 45 -4.368 -0.550 9.321 1.00 0.00 C ATOM 656 O HIS A 45 -5.506 -0.971 9.518 1.00 0.00 O ATOM 657 CB HIS A 45 -3.071 -2.707 9.639 1.00 0.00 C ATOM 658 CG HIS A 45 -1.772 -3.443 9.413 1.00 0.00 C ATOM 659 ND1 HIS A 45 -0.681 -3.305 10.226 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.447 -4.360 8.440 1.00 0.00 C ATOM 661 CE1 HIS A 45 0.275 -4.117 9.766 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.126 -4.779 8.676 1.00 0.00 N ATOM 0 H HIS A 45 -1.396 -0.780 9.113 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.740 -1.883 7.795 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.099 -2.367 10.674 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.893 -3.412 9.513 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.610 -2.692 11.038 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.090 -4.697 7.640 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.250 -4.225 10.218 1.00 0.00 H new ATOM 670 N LYS A 46 -4.001 0.703 9.618 1.00 0.00 N ATOM 671 CA LYS A 46 -4.948 1.697 10.104 1.00 0.00 C ATOM 672 C LYS A 46 -5.709 2.241 8.903 1.00 0.00 C ATOM 673 O LYS A 46 -6.868 1.884 8.708 1.00 0.00 O ATOM 674 CB LYS A 46 -4.226 2.766 10.937 1.00 0.00 C ATOM 675 CG LYS A 46 -5.142 3.894 11.439 1.00 0.00 C ATOM 676 CD LYS A 46 -4.705 5.201 10.771 1.00 0.00 C ATOM 677 CE LYS A 46 -5.519 6.435 11.184 1.00 0.00 C ATOM 678 NZ LYS A 46 -6.966 6.276 10.928 1.00 0.00 N ATOM 0 H LYS A 46 -3.045 1.048 9.527 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.678 1.261 10.786 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.755 2.286 11.795 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.427 3.201 10.337 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.182 3.674 11.199 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.077 3.982 12.524 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.656 5.380 11.005 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.775 5.082 9.690 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.361 6.631 12.245 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.152 7.306 10.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.412 7.213 10.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.106 5.763 10.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.399 5.740 11.707 1.00 0.00 H new ATOM 692 N ASP A 47 -5.058 3.085 8.100 1.00 0.00 N ATOM 693 CA ASP A 47 -5.654 3.703 6.931 1.00 0.00 C ATOM 694 C ASP A 47 -4.542 4.082 5.967 1.00 0.00 C ATOM 695 O ASP A 47 -4.233 5.255 5.774 1.00 0.00 O ATOM 696 CB ASP A 47 -6.533 4.914 7.275 1.00 0.00 C ATOM 697 CG ASP A 47 -7.881 4.536 7.871 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.671 3.859 7.169 1.00 0.00 O ATOM 699 OD2 ASP A 47 -8.090 4.968 9.029 1.00 0.00 O ATOM 0 H ASP A 47 -4.087 3.358 8.253 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.326 2.982 6.465 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.999 5.552 7.979 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.696 5.503 6.372 1.00 0.00 H new ATOM 704 N ALA A 48 -3.954 3.061 5.352 1.00 0.00 N ATOM 705 CA ALA A 48 -3.139 3.227 4.170 1.00 0.00 C ATOM 706 C ALA A 48 -3.479 2.080 3.226 1.00 0.00 C ATOM 707 O ALA A 48 -4.374 2.197 2.393 1.00 0.00 O ATOM 708 CB ALA A 48 -1.658 3.311 4.554 1.00 0.00 C ATOM 0 H ALA A 48 -4.034 2.094 5.667 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.346 4.164 3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.055 3.436 3.654 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.502 4.162 5.217 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.362 2.395 5.065 1.00 0.00 H new ATOM 714 N CYS A 49 -2.805 0.946 3.388 1.00 0.00 N ATOM 715 CA CYS A 49 -3.007 -0.207 2.538 1.00 0.00 C ATOM 716 C CYS A 49 -4.298 -0.916 2.961 1.00 0.00 C ATOM 717 O CYS A 49 -5.223 -1.087 2.164 1.00 0.00 O ATOM 718 CB CYS A 49 -1.801 -1.115 2.599 1.00 0.00 C ATOM 719 SG CYS A 49 -0.182 -0.271 2.635 1.00 0.00 S ATOM 0 H CYS A 49 -2.104 0.807 4.115 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.117 0.100 1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.884 -1.741 3.487 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.825 -1.780 1.736 1.00 0.00 H new ATOM 724 N LYS A 50 -4.408 -1.336 4.226 1.00 0.00 N ATOM 725 CA LYS A 50 -5.500 -2.201 4.666 1.00 0.00 C ATOM 726 C LYS A 50 -6.756 -1.381 5.006 1.00 0.00 C ATOM 727 O LYS A 50 -7.409 -1.584 6.027 1.00 0.00 O ATOM 728 CB LYS A 50 -5.011 -3.130 5.798 1.00 0.00 C ATOM 729 CG LYS A 50 -5.397 -4.609 5.609 1.00 0.00 C ATOM 730 CD LYS A 50 -6.216 -5.172 6.775 1.00 0.00 C ATOM 731 CE LYS A 50 -7.523 -4.392 6.974 1.00 0.00 C ATOM 732 NZ LYS A 50 -8.556 -5.202 7.638 1.00 0.00 N ATOM 0 H LYS A 50 -3.749 -1.088 4.964 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.809 -2.855 3.850 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -3.926 -3.055 5.871 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.420 -2.777 6.745 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.969 -4.714 4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.490 -5.202 5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.443 -6.222 6.588 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.624 -5.131 7.689 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.325 -3.500 7.568 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -7.894 -4.055 6.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.247 -4.575 8.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.040 -5.794 6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.112 -5.811 8.355 1.00 0.00 H new ATOM 746 N THR A 51 -7.137 -0.481 4.100 1.00 0.00 N ATOM 747 CA THR A 51 -8.399 0.230 4.131 1.00 0.00 C ATOM 748 C THR A 51 -8.884 0.386 2.688 1.00 0.00 C ATOM 749 O THR A 51 -10.036 0.088 2.408 1.00 0.00 O ATOM 750 CB THR A 51 -8.292 1.525 4.962 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.520 1.845 5.601 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.805 2.728 4.143 1.00 0.00 C ATOM 0 H THR A 51 -6.553 -0.224 3.304 1.00 0.00 H new ATOM 0 HA THR A 51 -9.172 -0.329 4.659 1.00 0.00 H new ATOM 0 HB THR A 51 -7.539 1.318 5.723 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.443 2.719 6.038 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.751 3.607 4.785 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.817 2.515 3.736 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.501 2.917 3.326 1.00 0.00 H new ATOM 760 N CYS A 52 -8.007 0.748 1.746 1.00 0.00 N ATOM 761 CA CYS A 52 -8.367 0.725 0.334 1.00 0.00 C ATOM 762 C CYS A 52 -8.922 -0.637 -0.080 1.00 0.00 C ATOM 763 O CYS A 52 -10.016 -0.713 -0.638 1.00 0.00 O ATOM 764 CB CYS A 52 -7.182 1.070 -0.524 1.00 0.00 C ATOM 765 SG CYS A 52 -7.369 2.729 -1.236 1.00 0.00 S ATOM 0 H CYS A 52 -7.054 1.057 1.937 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.146 1.473 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.270 1.025 0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.078 0.335 -1.323 1.00 0.00 H new ATOM 770 N HIS A 53 -8.182 -1.720 0.188 1.00 0.00 N ATOM 771 CA HIS A 53 -8.542 -3.045 -0.320 1.00 0.00 C ATOM 772 C HIS A 53 -9.668 -3.686 0.515 1.00 0.00 C ATOM 773 O HIS A 53 -9.570 -4.849 0.901 1.00 0.00 O ATOM 774 CB HIS A 53 -7.321 -3.981 -0.443 1.00 0.00 C ATOM 775 CG HIS A 53 -6.008 -3.334 -0.800 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.167 -2.753 0.113 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.423 -3.202 -2.034 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.117 -2.275 -0.562 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.222 -2.506 -1.871 1.00 0.00 N ATOM 0 H HIS A 53 -7.333 -1.703 0.753 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.925 -2.899 -1.330 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.196 -4.504 0.505 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.545 -4.736 -1.197 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.315 -2.696 1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.821 -3.571 -2.968 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.284 -1.763 -0.103 1.00 0.00 H new ATOM 787 N LYS A 54 -10.721 -2.919 0.816 1.00 0.00 N ATOM 788 CA LYS A 54 -11.951 -3.396 1.424 1.00 0.00 C ATOM 789 C LYS A 54 -12.825 -3.971 0.306 1.00 0.00 C ATOM 790 O LYS A 54 -12.930 -5.181 0.138 1.00 0.00 O ATOM 791 CB LYS A 54 -12.649 -2.234 2.150 1.00 0.00 C ATOM 792 CG LYS A 54 -12.087 -1.977 3.560 1.00 0.00 C ATOM 793 CD LYS A 54 -12.592 -0.603 4.034 1.00 0.00 C ATOM 794 CE LYS A 54 -12.628 -0.374 5.553 1.00 0.00 C ATOM 795 NZ LYS A 54 -11.296 -0.114 6.144 1.00 0.00 N ATOM 0 H LYS A 54 -10.733 -1.916 0.634 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.756 -4.172 2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -12.546 -1.327 1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -13.715 -2.448 2.224 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.411 -2.759 4.247 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.997 -1.997 3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.961 0.165 3.588 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -13.599 -0.456 3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -13.283 0.470 5.770 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -13.065 -1.249 6.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.397 0.065 7.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.683 -0.941 5.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.870 0.718 5.687 1.00 0.00 H new ATOM 809 N SER A 55 -13.455 -3.091 -0.479 1.00 0.00 N ATOM 810 CA SER A 55 -14.419 -3.488 -1.498 1.00 0.00 C ATOM 811 C SER A 55 -13.716 -3.817 -2.816 1.00 0.00 C ATOM 812 O SER A 55 -14.067 -3.263 -3.856 1.00 0.00 O ATOM 813 CB SER A 55 -15.458 -2.377 -1.675 1.00 0.00 C ATOM 814 OG SER A 55 -16.087 -2.106 -0.435 1.00 0.00 O ATOM 0 H SER A 55 -13.307 -2.083 -0.422 1.00 0.00 H new ATOM 0 HA SER A 55 -14.931 -4.394 -1.176 1.00 0.00 H new ATOM 0 HB2 SER A 55 -14.978 -1.475 -2.055 1.00 0.00 H new ATOM 0 HB3 SER A 55 -16.202 -2.677 -2.413 1.00 0.00 H new ATOM 0 HG SER A 55 -16.749 -1.394 -0.553 1.00 0.00 H new ATOM 820 N ASN A 56 -12.735 -4.720 -2.778 1.00 0.00 N ATOM 821 CA ASN A 56 -12.077 -5.268 -3.956 1.00 0.00 C ATOM 822 C ASN A 56 -11.330 -6.528 -3.534 1.00 0.00 C ATOM 823 O ASN A 56 -11.296 -6.840 -2.344 1.00 0.00 O ATOM 824 CB ASN A 56 -11.154 -4.240 -4.648 1.00 0.00 C ATOM 825 CG ASN A 56 -9.880 -3.872 -3.882 1.00 0.00 C ATOM 826 OD1 ASN A 56 -9.417 -4.587 -3.002 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.275 -2.739 -4.226 1.00 0.00 N ATOM 0 H ASN A 56 -12.370 -5.097 -1.903 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.825 -5.521 -4.707 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.869 -4.634 -5.623 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -11.725 -3.329 -4.827 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.415 -2.457 -3.755 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.671 -2.152 -4.961 1.00 0.00 H new ATOM 834 N ASN A 57 -10.723 -7.225 -4.501 1.00 0.00 N ATOM 835 CA ASN A 57 -9.893 -8.395 -4.235 1.00 0.00 C ATOM 836 C ASN A 57 -10.732 -9.504 -3.579 1.00 0.00 C ATOM 837 O ASN A 57 -11.960 -9.434 -3.573 1.00 0.00 O ATOM 838 CB ASN A 57 -8.683 -7.953 -3.385 1.00 0.00 C ATOM 839 CG ASN A 57 -7.454 -8.842 -3.537 1.00 0.00 C ATOM 840 OD1 ASN A 57 -7.556 -9.997 -3.945 1.00 0.00 O ATOM 841 ND2 ASN A 57 -6.292 -8.302 -3.205 1.00 0.00 N ATOM 0 H ASN A 57 -10.796 -6.989 -5.491 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.508 -8.822 -5.161 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.415 -6.932 -3.658 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.977 -7.936 -2.336 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.435 -8.849 -3.283 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.254 -7.339 -2.871 1.00 0.00 H new ATOM 848 N GLY A 58 -10.085 -10.537 -3.040 1.00 0.00 N ATOM 849 CA GLY A 58 -10.713 -11.528 -2.186 1.00 0.00 C ATOM 850 C GLY A 58 -10.567 -11.116 -0.720 1.00 0.00 C ATOM 851 O GLY A 58 -11.547 -10.709 -0.098 1.00 0.00 O ATOM 0 H GLY A 58 -9.091 -10.706 -3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -11.768 -11.626 -2.442 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.254 -12.503 -2.347 1.00 0.00 H new ATOM 855 N PRO A 59 -9.369 -11.261 -0.130 1.00 0.00 N ATOM 856 CA PRO A 59 -9.190 -11.106 1.302 1.00 0.00 C ATOM 857 C PRO A 59 -9.028 -9.655 1.739 1.00 0.00 C ATOM 858 O PRO A 59 -8.767 -8.756 0.945 1.00 0.00 O ATOM 859 CB PRO A 59 -7.962 -11.953 1.646 1.00 0.00 C ATOM 860 CG PRO A 59 -7.115 -11.831 0.380 1.00 0.00 C ATOM 861 CD PRO A 59 -8.163 -11.806 -0.735 1.00 0.00 C ATOM 0 HA PRO A 59 -10.079 -11.437 1.840 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.439 -11.573 2.523 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.229 -12.988 1.858 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -6.510 -10.924 0.385 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.429 -12.671 0.271 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.831 -11.190 -1.570 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.340 -12.807 -1.128 1.00 0.00 H new ATOM 869 N THR A 60 -9.235 -9.455 3.042 1.00 0.00 N ATOM 870 CA THR A 60 -9.431 -8.145 3.645 1.00 0.00 C ATOM 871 C THR A 60 -8.861 -8.102 5.077 1.00 0.00 C ATOM 872 O THR A 60 -9.013 -7.115 5.803 1.00 0.00 O ATOM 873 CB THR A 60 -10.936 -7.819 3.503 1.00 0.00 C ATOM 874 OG1 THR A 60 -11.076 -6.679 2.697 1.00 0.00 O ATOM 875 CG2 THR A 60 -11.741 -7.654 4.795 1.00 0.00 C ATOM 0 H THR A 60 -9.271 -10.218 3.717 1.00 0.00 H new ATOM 0 HA THR A 60 -8.872 -7.356 3.141 1.00 0.00 H new ATOM 0 HB THR A 60 -11.372 -8.709 3.050 1.00 0.00 H new ATOM 0 HG1 THR A 60 -12.027 -6.463 2.598 1.00 0.00 H new ATOM 0 HG21 THR A 60 -12.779 -7.428 4.551 1.00 0.00 H new ATOM 0 HG22 THR A 60 -11.697 -8.578 5.372 1.00 0.00 H new ATOM 0 HG23 THR A 60 -11.321 -6.838 5.384 1.00 0.00 H new ATOM 883 N LYS A 61 -8.159 -9.165 5.486 1.00 0.00 N ATOM 884 CA LYS A 61 -7.413 -9.240 6.734 1.00 0.00 C ATOM 885 C LYS A 61 -5.927 -9.318 6.391 1.00 0.00 C ATOM 886 O LYS A 61 -5.183 -8.389 6.691 1.00 0.00 O ATOM 887 CB LYS A 61 -7.867 -10.458 7.555 1.00 0.00 C ATOM 888 CG LYS A 61 -9.242 -10.290 8.222 1.00 0.00 C ATOM 889 CD LYS A 61 -9.217 -9.220 9.328 1.00 0.00 C ATOM 890 CE LYS A 61 -10.399 -9.331 10.307 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.286 -10.495 11.214 1.00 0.00 N ATOM 0 H LYS A 61 -8.097 -10.021 4.935 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.598 -8.357 7.345 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.896 -11.331 6.903 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.124 -10.660 8.326 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -9.980 -10.016 7.468 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.559 -11.243 8.646 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.284 -9.304 9.885 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.226 -8.232 8.868 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.460 -8.419 10.900 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.328 -9.406 9.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.063 -10.473 11.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.341 -11.373 10.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.375 -10.458 11.715 1.00 0.00 H new ATOM 905 N CYS A 62 -5.514 -10.425 5.770 1.00 0.00 N ATOM 906 CA CYS A 62 -4.127 -10.769 5.510 1.00 0.00 C ATOM 907 C CYS A 62 -3.913 -11.236 4.075 1.00 0.00 C ATOM 908 O CYS A 62 -4.802 -11.106 3.235 1.00 0.00 O ATOM 909 CB CYS A 62 -3.685 -11.798 6.512 1.00 0.00 C ATOM 910 SG CYS A 62 -2.110 -11.396 7.309 1.00 0.00 S ATOM 0 H CYS A 62 -6.166 -11.129 5.424 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.511 -9.877 5.623 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -4.454 -11.903 7.277 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -3.596 -12.764 6.015 1.00 0.00 H new ATOM 915 N GLY A 63 -2.714 -11.751 3.791 1.00 0.00 N ATOM 916 CA GLY A 63 -2.363 -12.346 2.509 1.00 0.00 C ATOM 917 C GLY A 63 -1.972 -11.268 1.506 1.00 0.00 C ATOM 918 O GLY A 63 -0.896 -11.329 0.924 1.00 0.00 O ATOM 0 H GLY A 63 -1.947 -11.764 4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -1.537 -13.045 2.640 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -3.207 -12.919 2.125 1.00 0.00 H new ATOM 922 N GLY A 64 -2.852 -10.273 1.354 1.00 0.00 N ATOM 923 CA GLY A 64 -2.717 -9.107 0.490 1.00 0.00 C ATOM 924 C GLY A 64 -1.278 -8.721 0.132 1.00 0.00 C ATOM 925 O GLY A 64 -0.914 -8.650 -1.037 1.00 0.00 O ATOM 0 H GLY A 64 -3.734 -10.265 1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.266 -9.294 -0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.193 -8.257 0.978 1.00 0.00 H new ATOM 929 N CYS A 65 -0.486 -8.399 1.159 1.00 0.00 N ATOM 930 CA CYS A 65 0.713 -7.580 1.009 1.00 0.00 C ATOM 931 C CYS A 65 1.965 -8.296 1.508 1.00 0.00 C ATOM 932 O CYS A 65 3.056 -8.044 1.008 1.00 0.00 O ATOM 933 CB CYS A 65 0.493 -6.293 1.758 1.00 0.00 C ATOM 934 SG CYS A 65 -1.183 -5.681 1.371 1.00 0.00 S ATOM 0 H CYS A 65 -0.661 -8.701 2.117 1.00 0.00 H new ATOM 0 HA CYS A 65 0.881 -7.380 -0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.599 -6.455 2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.242 -5.555 1.472 1.00 0.00 H new ATOM 939 N HIS A 66 1.813 -9.172 2.506 1.00 0.00 N ATOM 940 CA HIS A 66 2.893 -9.997 3.021 1.00 0.00 C ATOM 941 C HIS A 66 2.848 -11.324 2.280 1.00 0.00 C ATOM 942 O HIS A 66 1.910 -12.094 2.480 1.00 0.00 O ATOM 943 CB HIS A 66 2.705 -10.233 4.524 1.00 0.00 C ATOM 944 CG HIS A 66 2.721 -8.968 5.331 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.761 -8.075 5.410 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.686 -8.465 6.067 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.349 -7.056 6.186 1.00 0.00 C ATOM 948 NE2 HIS A 66 2.088 -7.247 6.601 1.00 0.00 N ATOM 0 H HIS A 66 0.923 -9.325 2.980 1.00 0.00 H new ATOM 0 HA HIS A 66 3.854 -9.504 2.872 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.759 -10.748 4.688 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.494 -10.894 4.882 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.674 -8.167 4.964 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.723 -8.933 6.209 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.953 -6.198 6.441 1.00 0.00 H new ATOM 956 N ILE A 67 3.850 -11.614 1.453 1.00 0.00 N ATOM 957 CA ILE A 67 3.884 -12.850 0.692 1.00 0.00 C ATOM 958 C ILE A 67 4.466 -13.929 1.608 1.00 0.00 C ATOM 959 O ILE A 67 5.597 -14.376 1.420 1.00 0.00 O ATOM 960 CB ILE A 67 4.646 -12.642 -0.636 1.00 0.00 C ATOM 961 CG1 ILE A 67 4.002 -11.517 -1.473 1.00 0.00 C ATOM 962 CG2 ILE A 67 4.601 -13.918 -1.492 1.00 0.00 C ATOM 963 CD1 ILE A 67 4.618 -10.137 -1.233 1.00 0.00 C ATOM 0 H ILE A 67 4.651 -11.003 1.296 1.00 0.00 H new ATOM 0 HA ILE A 67 2.891 -13.178 0.385 1.00 0.00 H new ATOM 0 HB ILE A 67 5.672 -12.385 -0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 67 4.093 -11.766 -2.530 1.00 0.00 H new ATOM 0 HG13 ILE A 67 2.937 -11.473 -1.247 1.00 0.00 H new ATOM 0 HG21 ILE A 67 5.143 -13.751 -2.423 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.064 -14.740 -0.945 1.00 0.00 H new ATOM 0 HG23 ILE A 67 3.564 -14.169 -1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 67 4.113 -9.400 -1.857 1.00 0.00 H new ATOM 0 HD12 ILE A 67 4.503 -9.865 -0.184 1.00 0.00 H new ATOM 0 HD13 ILE A 67 5.678 -10.162 -1.487 1.00 0.00 H new ATOM 975 N LYS A 68 3.703 -14.316 2.634 1.00 0.00 N ATOM 976 CA LYS A 68 4.094 -15.293 3.633 1.00 0.00 C ATOM 977 C LYS A 68 2.871 -15.657 4.464 1.00 0.00 C ATOM 978 O LYS A 68 1.880 -14.899 4.372 1.00 0.00 O ATOM 979 CB LYS A 68 5.210 -14.722 4.527 1.00 0.00 C ATOM 980 CG LYS A 68 6.521 -15.491 4.329 1.00 0.00 C ATOM 981 CD LYS A 68 6.432 -16.843 5.042 1.00 0.00 C ATOM 982 CE LYS A 68 7.659 -17.696 4.706 1.00 0.00 C ATOM 983 NZ LYS A 68 7.603 -19.010 5.377 1.00 0.00 N ATOM 984 OXT LYS A 68 2.964 -16.679 5.181 1.00 0.00 O ATOM 0 H LYS A 68 2.767 -13.941 2.790 1.00 0.00 H new ATOM 0 HA LYS A 68 4.481 -16.188 3.146 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.364 -13.668 4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.907 -14.777 5.573 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.711 -15.640 3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.357 -14.914 4.724 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.369 -16.691 6.120 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.523 -17.364 4.739 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.720 -17.839 3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 68 8.564 -17.169 5.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 8.448 -19.563 5.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.570 -18.873 6.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.752 -19.521 5.068 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.972 6.875 -3.961 1.00 0.00 FE HETATM 1000 CHA HEC A 69 7.537 6.932 -1.620 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.588 9.290 -5.741 1.00 0.00 C HETATM 1002 CHC HEC A 69 2.505 6.708 -6.304 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.155 4.891 -1.840 1.00 0.00 C HETATM 1004 NA HEC A 69 6.745 7.864 -3.752 1.00 0.00 N HETATM 1005 C1A HEC A 69 7.643 7.734 -2.727 1.00 0.00 C HETATM 1006 C2A HEC A 69 8.770 8.600 -3.001 1.00 0.00 C HETATM 1007 C3A HEC A 69 8.452 9.313 -4.128 1.00 0.00 C HETATM 1008 C4A HEC A 69 7.186 8.817 -4.607 1.00 0.00 C HETATM 1009 CMA HEC A 69 9.284 10.409 -4.758 1.00 0.00 C HETATM 1010 CAA HEC A 69 10.097 8.669 -2.274 1.00 0.00 C HETATM 1011 CBA HEC A 69 10.338 9.978 -1.514 1.00 0.00 C HETATM 1012 CGA HEC A 69 11.812 10.162 -1.147 1.00 0.00 C HETATM 1013 O1A HEC A 69 12.096 10.214 0.070 1.00 0.00 O HETATM 1014 O2A HEC A 69 12.623 10.229 -2.096 1.00 0.00 O HETATM 1015 NB HEC A 69 4.665 7.750 -5.730 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.418 8.759 -6.243 1.00 0.00 C HETATM 1017 C2B HEC A 69 4.800 9.212 -7.469 1.00 0.00 C HETATM 1018 C3B HEC A 69 3.641 8.489 -7.632 1.00 0.00 C HETATM 1019 C4B HEC A 69 3.581 7.543 -6.536 1.00 0.00 C HETATM 1020 CMB HEC A 69 5.290 10.309 -8.390 1.00 0.00 C HETATM 1021 CAB HEC A 69 2.471 8.875 -8.521 1.00 0.00 C HETATM 1022 CBB HEC A 69 2.810 9.237 -9.974 1.00 0.00 C HETATM 1023 NC HEC A 69 3.189 5.947 -4.072 1.00 0.00 N HETATM 1024 C1C HEC A 69 2.341 6.021 -5.125 1.00 0.00 C HETATM 1025 C2C HEC A 69 1.141 5.291 -4.809 1.00 0.00 C HETATM 1026 C3C HEC A 69 1.267 4.850 -3.509 1.00 0.00 C HETATM 1027 C4C HEC A 69 2.603 5.218 -3.070 1.00 0.00 C HETATM 1028 CMC HEC A 69 -0.074 5.203 -5.712 1.00 0.00 C HETATM 1029 CAC HEC A 69 0.160 4.249 -2.656 1.00 0.00 C HETATM 1030 CBC HEC A 69 -0.263 2.837 -3.070 1.00 0.00 C HETATM 1031 ND HEC A 69 5.311 6.039 -2.147 1.00 0.00 N HETATM 1032 C1D HEC A 69 4.427 5.245 -1.497 1.00 0.00 C HETATM 1033 C2D HEC A 69 5.045 4.751 -0.295 1.00 0.00 C HETATM 1034 C3D HEC A 69 6.279 5.349 -0.208 1.00 0.00 C HETATM 1035 C4D HEC A 69 6.427 6.161 -1.391 1.00 0.00 C HETATM 1036 CMD HEC A 69 4.402 3.737 0.618 1.00 0.00 C HETATM 1037 CAD HEC A 69 7.307 5.303 0.898 1.00 0.00 C HETATM 1038 CBD HEC A 69 6.936 4.661 2.233 1.00 0.00 C HETATM 1039 CGD HEC A 69 7.882 5.130 3.325 1.00 0.00 C HETATM 1040 O1D HEC A 69 9.036 5.509 3.031 1.00 0.00 O HETATM 1041 O2D HEC A 69 7.418 5.271 4.475 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.459 4.133 0.994 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 4.214 2.817 0.065 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 5.068 3.528 1.455 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 -0.469 6.203 -5.889 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 0.211 4.752 -6.662 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 -0.839 4.591 -5.234 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 5.336 11.250 -7.842 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.283 10.056 -8.761 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 4.604 10.412 -9.231 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 9.421 11.219 -4.042 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 10.257 10.009 -5.043 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 8.774 10.789 -5.643 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 5.910 4.919 2.496 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 6.979 3.575 2.147 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 -0.627 2.853 -4.097 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 0.592 2.165 -2.999 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 -1.056 2.486 -2.409 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 3.490 10.089 -9.988 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.286 8.385 -10.460 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 1.895 9.494 -10.508 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 10.008 10.818 -2.125 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 9.734 9.987 -0.607 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 8.180 4.777 0.512 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 7.616 6.328 1.102 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 10.155 7.839 -1.570 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 10.901 8.530 -2.997 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.552 4.333 -1.124 1.00 0.00 H new HETATM 0 HHC HEC A 69 1.756 6.589 -7.087 1.00 0.00 H new HETATM 0 HHB HEC A 69 7.055 10.121 -6.270 1.00 0.00 H new HETATM 0 HHA HEC A 69 8.357 6.907 -0.903 1.00 0.00 H new HETATM 0 H2D HEC A 69 7.791 4.583 5.065 1.00 0.00 H new HETATM 0 H2A HEC A 69 13.483 10.566 -1.768 1.00 0.00 H new HETATM 1074 FE HEC A 70 -3.020 -1.793 -3.245 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.619 -4.405 -5.377 1.00 0.00 C HETATM 1076 CHB HEC A 70 -0.242 -3.426 -1.981 1.00 0.00 C HETATM 1077 CHC HEC A 70 -2.435 0.772 -1.018 1.00 0.00 C HETATM 1078 CHD HEC A 70 -5.736 -0.132 -4.467 1.00 0.00 C HETATM 1079 NA HEC A 70 -2.152 -3.581 -3.564 1.00 0.00 N HETATM 1080 C1A HEC A 70 -2.568 -4.512 -4.489 1.00 0.00 C HETATM 1081 C2A HEC A 70 -1.621 -5.608 -4.483 1.00 0.00 C HETATM 1082 C3A HEC A 70 -0.695 -5.330 -3.505 1.00 0.00 C HETATM 1083 C4A HEC A 70 -1.014 -4.038 -2.953 1.00 0.00 C HETATM 1084 CMA HEC A 70 0.510 -6.163 -3.146 1.00 0.00 C HETATM 1085 CAA HEC A 70 -1.509 -6.736 -5.493 1.00 0.00 C HETATM 1086 CBA HEC A 70 -1.953 -8.117 -4.983 1.00 0.00 C HETATM 1087 CGA HEC A 70 -3.469 -8.252 -4.798 1.00 0.00 C HETATM 1088 O1A HEC A 70 -4.214 -7.520 -5.487 1.00 0.00 O HETATM 1089 O2A HEC A 70 -3.880 -9.097 -3.969 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.575 -1.360 -1.843 1.00 0.00 N HETATM 1091 C1B HEC A 70 -0.547 -2.184 -1.496 1.00 0.00 C HETATM 1092 C2B HEC A 70 0.206 -1.558 -0.435 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.428 -0.376 -0.128 1.00 0.00 C HETATM 1094 C4B HEC A 70 -1.529 -0.252 -1.057 1.00 0.00 C HETATM 1095 CMB HEC A 70 1.382 -2.183 0.280 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.108 0.568 1.026 1.00 0.00 C HETATM 1097 CBB HEC A 70 1.217 1.317 0.855 1.00 0.00 C HETATM 1098 NC HEC A 70 -3.889 -0.037 -2.837 1.00 0.00 N HETATM 1099 C1C HEC A 70 -3.496 0.842 -1.878 1.00 0.00 C HETATM 1100 C2C HEC A 70 -4.384 1.972 -1.902 1.00 0.00 C HETATM 1101 C3C HEC A 70 -5.381 1.673 -2.798 1.00 0.00 C HETATM 1102 C4C HEC A 70 -5.007 0.436 -3.447 1.00 0.00 C HETATM 1103 CMC HEC A 70 -4.230 3.233 -1.080 1.00 0.00 C HETATM 1104 CAC HEC A 70 -6.728 2.366 -2.896 1.00 0.00 C HETATM 1105 CBC HEC A 70 -6.685 3.623 -3.754 1.00 0.00 C HETATM 1106 ND HEC A 70 -4.433 -2.206 -4.633 1.00 0.00 N HETATM 1107 C1D HEC A 70 -5.418 -1.356 -5.006 1.00 0.00 C HETATM 1108 C2D HEC A 70 -6.138 -1.959 -6.104 1.00 0.00 C HETATM 1109 C3D HEC A 70 -5.510 -3.148 -6.392 1.00 0.00 C HETATM 1110 C4D HEC A 70 -4.456 -3.319 -5.418 1.00 0.00 C HETATM 1111 CMD HEC A 70 -7.300 -1.360 -6.865 1.00 0.00 C HETATM 1112 CAD HEC A 70 -5.707 -3.969 -7.650 1.00 0.00 C HETATM 1113 CBD HEC A 70 -4.574 -3.733 -8.657 1.00 0.00 C HETATM 1114 CGD HEC A 70 -4.965 -4.053 -10.102 1.00 0.00 C HETATM 1115 O1D HEC A 70 -4.297 -4.878 -10.769 1.00 0.00 O HETATM 1116 O2D HEC A 70 -5.856 -3.363 -10.651 1.00 0.00 O HETATM 0 HMD3 HEC A 70 -8.124 -1.166 -6.178 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 -6.987 -0.425 -7.330 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -7.628 -2.057 -7.636 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 -4.248 2.981 -0.020 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 -3.282 3.712 -1.323 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 -5.049 3.916 -1.304 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 1.065 -3.108 0.762 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 2.171 -2.401 -0.440 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 1.759 -1.491 1.033 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 0.186 -7.155 -2.833 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 1.163 -6.252 -4.014 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 1.053 -5.685 -2.331 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -4.256 -2.692 -8.597 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.716 -4.345 -8.377 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 -5.977 4.332 -3.325 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 -6.371 3.363 -4.765 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 -7.676 4.075 -3.787 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 2.034 0.599 0.785 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 1.182 1.916 -0.055 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.379 1.970 1.713 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -1.613 -8.879 -5.684 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -1.461 -8.317 -4.031 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -5.752 -5.027 -7.392 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -6.662 -3.712 -8.108 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -2.107 -6.480 -6.368 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -0.473 -6.804 -5.824 1.00 0.00 H new HETATM 0 HHD HEC A 70 -6.597 0.408 -4.862 1.00 0.00 H new HETATM 0 HHC HEC A 70 -2.307 1.560 -0.276 1.00 0.00 H new HETATM 0 HHB HEC A 70 0.632 -3.948 -1.592 1.00 0.00 H new HETATM 0 HHA HEC A 70 -3.792 -5.221 -6.078 1.00 0.00 H new HETATM 0 H2D HEC A 70 -6.523 -3.954 -11.059 1.00 0.00 H new HETATM 0 H2A HEC A 70 -4.310 -9.839 -4.444 1.00 0.00 H new HETATM 1149 FE HEC A 71 1.000 -6.063 7.698 1.00 0.00 FE HETATM 1150 CHA HEC A 71 3.804 -4.273 8.496 1.00 0.00 C HETATM 1151 CHB HEC A 71 1.431 -7.993 10.496 1.00 0.00 C HETATM 1152 CHC HEC A 71 -1.723 -7.844 6.830 1.00 0.00 C HETATM 1153 CHD HEC A 71 0.693 -4.234 4.770 1.00 0.00 C HETATM 1154 NA HEC A 71 2.374 -6.147 9.176 1.00 0.00 N HETATM 1155 C1A HEC A 71 3.444 -5.317 9.300 1.00 0.00 C HETATM 1156 C2A HEC A 71 4.182 -5.694 10.481 1.00 0.00 C HETATM 1157 C3A HEC A 71 3.448 -6.678 11.104 1.00 0.00 C HETATM 1158 C4A HEC A 71 2.347 -7.004 10.224 1.00 0.00 C HETATM 1159 CMA HEC A 71 3.641 -7.218 12.504 1.00 0.00 C HETATM 1160 CAA HEC A 71 5.517 -5.110 10.916 1.00 0.00 C HETATM 1161 CBA HEC A 71 6.718 -5.732 10.186 1.00 0.00 C HETATM 1162 CGA HEC A 71 7.063 -7.130 10.703 1.00 0.00 C HETATM 1163 O1A HEC A 71 6.633 -7.485 11.825 1.00 0.00 O HETATM 1164 O2A HEC A 71 7.671 -7.940 9.961 1.00 0.00 O HETATM 1165 NB HEC A 71 0.031 -7.599 8.508 1.00 0.00 N HETATM 1166 C1B HEC A 71 0.372 -8.256 9.649 1.00 0.00 C HETATM 1167 C2B HEC A 71 -0.563 -9.349 9.835 1.00 0.00 C HETATM 1168 C3B HEC A 71 -1.501 -9.252 8.832 1.00 0.00 C HETATM 1169 C4B HEC A 71 -1.083 -8.158 7.992 1.00 0.00 C HETATM 1170 CMB HEC A 71 -0.453 -10.461 10.855 1.00 0.00 C HETATM 1171 CAB HEC A 71 -2.675 -10.174 8.526 1.00 0.00 C HETATM 1172 CBB HEC A 71 -3.340 -10.849 9.728 1.00 0.00 C HETATM 1173 NC HEC A 71 -0.289 -6.025 6.136 1.00 0.00 N HETATM 1174 C1C HEC A 71 -1.315 -6.865 5.995 1.00 0.00 C HETATM 1175 C2C HEC A 71 -1.944 -6.660 4.720 1.00 0.00 C HETATM 1176 C3C HEC A 71 -1.328 -5.562 4.156 1.00 0.00 C HETATM 1177 C4C HEC A 71 -0.225 -5.221 5.038 1.00 0.00 C HETATM 1178 CMC HEC A 71 -2.937 -7.641 4.122 1.00 0.00 C HETATM 1179 CAC HEC A 71 -1.696 -4.821 2.875 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.172 -4.460 2.715 1.00 0.00 C HETATM 1181 ND HEC A 71 1.996 -4.512 6.856 1.00 0.00 N HETATM 1182 C1D HEC A 71 1.702 -3.932 5.654 1.00 0.00 C HETATM 1183 C2D HEC A 71 2.667 -2.887 5.415 1.00 0.00 C HETATM 1184 C3D HEC A 71 3.535 -2.885 6.481 1.00 0.00 C HETATM 1185 C4D HEC A 71 3.102 -3.925 7.374 1.00 0.00 C HETATM 1186 CMD HEC A 71 2.681 -1.958 4.226 1.00 0.00 C HETATM 1187 CAD HEC A 71 4.802 -2.078 6.640 1.00 0.00 C HETATM 1188 CBD HEC A 71 6.086 -2.924 6.592 1.00 0.00 C HETATM 1189 CGD HEC A 71 7.134 -2.337 5.643 1.00 0.00 C HETATM 1190 O1D HEC A 71 8.307 -2.268 6.069 1.00 0.00 O HETATM 1191 O2D HEC A 71 6.736 -1.972 4.514 1.00 0.00 O HETATM 0 HMD3 HEC A 71 2.778 -2.541 3.310 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 1.751 -1.390 4.197 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 3.523 -1.272 4.310 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -2.457 -8.611 3.992 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.792 -7.746 4.790 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.276 -7.271 3.154 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 0.470 -11.017 10.689 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -0.445 -10.035 11.858 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -1.305 -11.134 10.753 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 4.641 -7.642 12.596 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 3.522 -6.409 13.225 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 2.899 -7.992 12.701 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 6.508 -2.997 7.594 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 5.839 -3.937 6.275 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.772 -5.370 2.723 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -3.480 -3.815 3.538 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.318 -3.937 1.770 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -2.607 -11.462 10.252 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.727 -10.087 10.405 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.160 -11.479 9.384 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 6.501 -5.787 9.119 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 7.585 -5.082 10.302 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 4.844 -1.326 5.852 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 4.765 -1.544 7.589 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 5.510 -4.034 10.739 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 5.637 -5.256 11.989 1.00 0.00 H new HETATM 0 HHD HEC A 71 0.620 -3.678 3.835 1.00 0.00 H new HETATM 0 HHC HEC A 71 -2.612 -8.414 6.561 1.00 0.00 H new HETATM 0 HHB HEC A 71 1.544 -8.585 11.404 1.00 0.00 H new HETATM 0 HHA HEC A 71 4.688 -3.692 8.759 1.00 0.00 H new HETATM 0 H2D HEC A 71 7.179 -1.134 4.266 1.00 0.00 H new HETATM 0 H2A HEC A 71 7.502 -7.714 9.022 1.00 0.00 H new