USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 518 hydrogens (32 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 36 HIS HE2 : A 36 HIS NE2 : A 93 HECFE :(H bumps) USER MOD NoAdj-H: A 93 HEC HAC : A 93 HEC CAC : A 35 CYS SG :(H bumps) USER MOD NoAdj-H: A 93 HEC HAB : A 93 HEC CAB : A 32 CYS SG :(H bumps) USER MOD Set 1.1: A 68 GLN : amide:sc= 1.32 K(o=2.3,f=-5.8!) USER MOD Set 1.2: A 93 HEC O2A : rot -140:sc= 1 USER MOD Set 2.1: A 50 LYS NZ :NH3+ -143:sc= 1.16 (180deg=0) USER MOD Set 2.2: A 54 ASN : amide:sc= 1.02 K(o=2.2,f=-8.8!) USER MOD Single : A 29 GLN : amide:sc= 0.854 K(o=0.85,f=-0.65) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -145:sc= 1.22 (180deg=1.01) USER MOD Single : A 34 SER OG : rot 180:sc= 0.172 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.152 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot -157:sc= 1.21 USER MOD Single : A 56 SER OG : rot -158:sc= 1.18 USER MOD Single : A 66 ASN : amide:sc= -0.299 X(o=-0.3,f=-0.35) USER MOD Single : A 71 MET CE :methyl -178:sc= 0 (180deg=-0.00565) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 151:sc= 1.08 (180deg=-0.286) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HEC O2D : rot 179:sc= 0.977 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -14.483 4.997 -0.834 1.00 0.00 N ATOM 2 CA VAL A 22 -13.016 5.105 -0.795 1.00 0.00 C ATOM 3 C VAL A 22 -12.500 3.683 -0.892 1.00 0.00 C ATOM 4 O VAL A 22 -12.590 2.924 0.069 1.00 0.00 O ATOM 5 CB VAL A 22 -12.497 5.826 0.461 1.00 0.00 C ATOM 6 CG1 VAL A 22 -10.962 5.817 0.494 1.00 0.00 C ATOM 7 CG2 VAL A 22 -12.973 7.284 0.485 1.00 0.00 C ATOM 0 HA VAL A 22 -12.654 5.721 -1.618 1.00 0.00 H new ATOM 0 HB VAL A 22 -12.889 5.296 1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.614 6.332 1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.604 4.787 0.505 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.576 6.326 -0.389 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -12.595 7.775 1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.600 7.803 -0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.063 7.311 0.489 1.00 0.00 H new ATOM 19 N ASP A 23 -12.105 3.304 -2.099 1.00 0.00 N ATOM 20 CA ASP A 23 -12.273 1.941 -2.544 1.00 0.00 C ATOM 21 C ASP A 23 -10.873 1.358 -2.593 1.00 0.00 C ATOM 22 O ASP A 23 -10.091 1.663 -3.489 1.00 0.00 O ATOM 23 CB ASP A 23 -13.037 1.963 -3.877 1.00 0.00 C ATOM 24 CG ASP A 23 -14.472 2.480 -3.723 1.00 0.00 C ATOM 25 OD1 ASP A 23 -14.663 3.486 -2.992 1.00 0.00 O ATOM 26 OD2 ASP A 23 -15.363 1.866 -4.340 1.00 0.00 O ATOM 0 H ASP A 23 -11.668 3.924 -2.781 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.872 1.307 -1.890 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.502 2.592 -4.588 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -13.060 0.957 -4.296 1.00 0.00 H new ATOM 31 N ALA A 24 -10.528 0.612 -1.543 1.00 0.00 N ATOM 32 CA ALA A 24 -9.154 0.312 -1.180 1.00 0.00 C ATOM 33 C ALA A 24 -8.318 -0.210 -2.345 1.00 0.00 C ATOM 34 O ALA A 24 -7.227 0.299 -2.608 1.00 0.00 O ATOM 35 CB ALA A 24 -9.154 -0.683 -0.034 1.00 0.00 C ATOM 0 H ALA A 24 -11.213 0.194 -0.913 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.684 1.247 -0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.127 -0.915 0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.675 -0.253 0.821 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.660 -1.597 -0.345 1.00 0.00 H new ATOM 41 N GLU A 25 -8.821 -1.221 -3.057 1.00 0.00 N ATOM 42 CA GLU A 25 -8.088 -1.713 -4.204 1.00 0.00 C ATOM 43 C GLU A 25 -7.971 -0.608 -5.248 1.00 0.00 C ATOM 44 O GLU A 25 -6.877 -0.377 -5.737 1.00 0.00 O ATOM 45 CB GLU A 25 -8.657 -3.027 -4.749 1.00 0.00 C ATOM 46 CG GLU A 25 -9.794 -2.836 -5.749 1.00 0.00 C ATOM 47 CD GLU A 25 -10.369 -4.177 -6.189 1.00 0.00 C ATOM 48 OE1 GLU A 25 -10.599 -5.013 -5.288 1.00 0.00 O ATOM 49 OE2 GLU A 25 -10.558 -4.338 -7.412 1.00 0.00 O ATOM 0 H GLU A 25 -9.703 -1.695 -2.862 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.077 -1.974 -3.891 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.855 -3.589 -5.227 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -9.016 -3.631 -3.915 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.580 -2.230 -5.299 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.429 -2.290 -6.619 1.00 0.00 H new ATOM 56 N ALA A 26 -9.061 0.103 -5.557 1.00 0.00 N ATOM 57 CA ALA A 26 -9.072 1.161 -6.561 1.00 0.00 C ATOM 58 C ALA A 26 -8.010 2.214 -6.256 1.00 0.00 C ATOM 59 O ALA A 26 -7.316 2.657 -7.168 1.00 0.00 O ATOM 60 CB ALA A 26 -10.456 1.803 -6.676 1.00 0.00 C ATOM 0 H ALA A 26 -9.966 -0.045 -5.111 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.834 0.707 -7.523 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.431 2.588 -7.432 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.186 1.046 -6.962 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.738 2.234 -5.715 1.00 0.00 H new ATOM 66 N VAL A 27 -7.860 2.587 -4.979 1.00 0.00 N ATOM 67 CA VAL A 27 -6.718 3.375 -4.538 1.00 0.00 C ATOM 68 C VAL A 27 -5.447 2.706 -5.041 1.00 0.00 C ATOM 69 O VAL A 27 -4.755 3.299 -5.860 1.00 0.00 O ATOM 70 CB VAL A 27 -6.709 3.606 -3.014 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.447 4.367 -2.585 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.937 4.410 -2.572 1.00 0.00 C ATOM 0 H VAL A 27 -8.520 2.352 -4.237 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.786 4.375 -4.966 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.726 2.625 -2.540 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.463 4.518 -1.506 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.564 3.790 -2.858 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.417 5.334 -3.087 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.905 4.558 -1.493 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.937 5.379 -3.072 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.843 3.865 -2.837 1.00 0.00 H new ATOM 82 N VAL A 28 -5.094 1.497 -4.604 1.00 0.00 N ATOM 83 CA VAL A 28 -3.747 1.037 -4.887 1.00 0.00 C ATOM 84 C VAL A 28 -3.516 0.806 -6.386 1.00 0.00 C ATOM 85 O VAL A 28 -2.479 1.196 -6.933 1.00 0.00 O ATOM 86 CB VAL A 28 -3.473 -0.145 -3.964 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.136 -0.853 -4.172 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.581 0.364 -2.517 1.00 0.00 C ATOM 0 H VAL A 28 -5.689 0.854 -4.082 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.999 1.799 -4.666 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.215 -0.908 -4.201 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.046 -1.676 -3.463 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.085 -1.242 -5.189 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.321 -0.147 -4.012 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.390 -0.458 -1.827 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.847 1.153 -2.353 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.582 0.758 -2.344 1.00 0.00 H new ATOM 98 N GLN A 29 -4.550 0.275 -7.038 1.00 0.00 N ATOM 99 CA GLN A 29 -4.743 0.110 -8.470 1.00 0.00 C ATOM 100 C GLN A 29 -4.724 1.440 -9.245 1.00 0.00 C ATOM 101 O GLN A 29 -4.847 1.427 -10.467 1.00 0.00 O ATOM 102 CB GLN A 29 -6.048 -0.691 -8.686 1.00 0.00 C ATOM 103 CG GLN A 29 -5.946 -2.134 -8.168 1.00 0.00 C ATOM 104 CD GLN A 29 -4.854 -2.928 -8.878 1.00 0.00 C ATOM 105 OE1 GLN A 29 -4.572 -2.705 -10.051 1.00 0.00 O ATOM 106 NE2 GLN A 29 -4.203 -3.838 -8.164 1.00 0.00 N ATOM 0 H GLN A 29 -5.351 -0.085 -6.520 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.900 -0.444 -8.882 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.870 -0.184 -8.180 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.289 -0.706 -9.749 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.744 -2.120 -7.097 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.904 -2.635 -8.305 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.460 -4.002 -7.191 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.446 -4.374 -8.589 1.00 0.00 H new ATOM 115 N GLN A 30 -4.537 2.581 -8.570 1.00 0.00 N ATOM 116 CA GLN A 30 -4.252 3.874 -9.184 1.00 0.00 C ATOM 117 C GLN A 30 -2.972 4.520 -8.624 1.00 0.00 C ATOM 118 O GLN A 30 -2.258 5.205 -9.352 1.00 0.00 O ATOM 119 CB GLN A 30 -5.464 4.790 -8.966 1.00 0.00 C ATOM 120 CG GLN A 30 -5.474 5.963 -9.952 1.00 0.00 C ATOM 121 CD GLN A 30 -6.612 6.924 -9.637 1.00 0.00 C ATOM 122 OE1 GLN A 30 -6.384 8.044 -9.191 1.00 0.00 O ATOM 123 NE2 GLN A 30 -7.850 6.490 -9.847 1.00 0.00 N ATOM 0 H GLN A 30 -4.582 2.626 -7.552 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.076 3.724 -10.249 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.381 4.212 -9.079 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.452 5.173 -7.945 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.522 6.492 -9.905 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.580 5.588 -10.970 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.006 5.553 -10.219 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.645 7.094 -9.636 1.00 0.00 H new ATOM 132 N LYS A 31 -2.720 4.369 -7.320 1.00 0.00 N ATOM 133 CA LYS A 31 -1.830 5.209 -6.529 1.00 0.00 C ATOM 134 C LYS A 31 -0.483 4.523 -6.278 1.00 0.00 C ATOM 135 O LYS A 31 0.492 5.206 -5.966 1.00 0.00 O ATOM 136 CB LYS A 31 -2.525 5.547 -5.189 1.00 0.00 C ATOM 137 CG LYS A 31 -2.639 7.047 -4.891 1.00 0.00 C ATOM 138 CD LYS A 31 -3.928 7.598 -5.513 1.00 0.00 C ATOM 139 CE LYS A 31 -4.142 9.069 -5.133 1.00 0.00 C ATOM 140 NZ LYS A 31 -5.577 9.410 -5.096 1.00 0.00 N ATOM 0 H LYS A 31 -3.151 3.626 -6.769 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.624 6.125 -7.083 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.525 5.114 -5.194 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.975 5.069 -4.378 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.642 7.215 -3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.774 7.575 -5.293 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.881 7.503 -6.598 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.779 7.005 -5.178 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.695 9.264 -4.158 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.632 9.710 -5.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.710 10.388 -5.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.104 8.761 -5.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.930 9.322 -4.122 1.00 0.00 H new ATOM 154 N CYS A 32 -0.444 3.185 -6.332 1.00 0.00 N ATOM 155 CA CYS A 32 0.703 2.399 -5.891 1.00 0.00 C ATOM 156 C CYS A 32 1.264 1.556 -7.031 1.00 0.00 C ATOM 157 O CYS A 32 2.486 1.449 -7.182 1.00 0.00 O ATOM 158 CB CYS A 32 0.302 1.504 -4.721 1.00 0.00 C ATOM 159 SG CYS A 32 -0.873 2.293 -3.571 1.00 0.00 S ATOM 0 H CYS A 32 -1.215 2.619 -6.686 1.00 0.00 H new ATOM 0 HA CYS A 32 1.484 3.087 -5.566 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.142 0.588 -5.110 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.198 1.215 -4.171 1.00 0.00 H new ATOM 164 N ILE A 33 0.374 0.968 -7.844 1.00 0.00 N ATOM 165 CA ILE A 33 0.780 0.169 -8.998 1.00 0.00 C ATOM 166 C ILE A 33 1.802 0.912 -9.862 1.00 0.00 C ATOM 167 O ILE A 33 2.692 0.292 -10.439 1.00 0.00 O ATOM 168 CB ILE A 33 -0.430 -0.285 -9.828 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.299 0.878 -10.338 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.248 -1.311 -9.039 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.180 0.438 -11.512 1.00 0.00 C ATOM 0 H ILE A 33 -0.636 1.035 -7.718 1.00 0.00 H new ATOM 0 HA ILE A 33 1.265 -0.729 -8.614 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.043 -0.760 -10.730 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.927 1.249 -9.528 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.660 1.704 -10.649 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.104 -1.628 -9.634 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.624 -2.175 -8.810 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.598 -0.861 -8.110 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.782 1.281 -11.851 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.549 0.091 -12.330 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.836 -0.371 -11.191 1.00 0.00 H new ATOM 183 N SER A 34 1.703 2.245 -9.881 1.00 0.00 N ATOM 184 CA SER A 34 2.643 3.188 -10.450 1.00 0.00 C ATOM 185 C SER A 34 4.104 2.742 -10.311 1.00 0.00 C ATOM 186 O SER A 34 4.873 2.919 -11.252 1.00 0.00 O ATOM 187 CB SER A 34 2.406 4.529 -9.746 1.00 0.00 C ATOM 188 OG SER A 34 1.033 4.664 -9.403 1.00 0.00 O ATOM 0 H SER A 34 0.900 2.718 -9.466 1.00 0.00 H new ATOM 0 HA SER A 34 2.474 3.265 -11.524 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.021 4.591 -8.848 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.709 5.349 -10.397 1.00 0.00 H new ATOM 0 HG SER A 34 0.891 5.523 -8.952 1.00 0.00 H new ATOM 194 N CYS A 35 4.480 2.190 -9.147 1.00 0.00 N ATOM 195 CA CYS A 35 5.818 1.649 -8.906 1.00 0.00 C ATOM 196 C CYS A 35 5.756 0.157 -8.556 1.00 0.00 C ATOM 197 O CYS A 35 6.637 -0.607 -8.951 1.00 0.00 O ATOM 198 CB CYS A 35 6.549 2.465 -7.827 1.00 0.00 C ATOM 199 SG CYS A 35 6.309 4.248 -8.118 1.00 0.00 S ATOM 0 H CYS A 35 3.857 2.108 -8.344 1.00 0.00 H new ATOM 0 HA CYS A 35 6.395 1.736 -9.827 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.173 2.196 -6.840 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.613 2.227 -7.839 1.00 0.00 H new ATOM 204 N HIS A 36 4.727 -0.272 -7.819 1.00 0.00 N ATOM 205 CA HIS A 36 4.602 -1.647 -7.340 1.00 0.00 C ATOM 206 C HIS A 36 4.054 -2.624 -8.398 1.00 0.00 C ATOM 207 O HIS A 36 3.979 -3.827 -8.139 1.00 0.00 O ATOM 208 CB HIS A 36 3.776 -1.642 -6.050 1.00 0.00 C ATOM 209 CG HIS A 36 4.505 -1.044 -4.870 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.408 -1.713 -4.074 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.355 0.223 -4.361 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.776 -0.866 -3.097 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.174 0.327 -3.230 1.00 0.00 N ATOM 0 H HIS A 36 3.954 0.331 -7.538 1.00 0.00 H new ATOM 0 HA HIS A 36 5.600 -2.029 -7.128 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.856 -1.083 -6.219 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.488 -2.665 -5.808 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.736 -2.670 -4.202 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.720 0.999 -4.761 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.468 -1.114 -2.306 1.00 0.00 H new ATOM 221 N GLY A 37 3.704 -2.141 -9.596 1.00 0.00 N ATOM 222 CA GLY A 37 3.489 -2.971 -10.773 1.00 0.00 C ATOM 223 C GLY A 37 2.028 -2.999 -11.207 1.00 0.00 C ATOM 224 O GLY A 37 1.624 -2.258 -12.099 1.00 0.00 O ATOM 0 H GLY A 37 3.562 -1.146 -9.771 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.102 -2.598 -11.594 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.822 -3.987 -10.563 1.00 0.00 H new ATOM 228 N GLY A 38 1.241 -3.895 -10.609 1.00 0.00 N ATOM 229 CA GLY A 38 -0.142 -4.128 -11.012 1.00 0.00 C ATOM 230 C GLY A 38 -0.858 -4.951 -9.948 1.00 0.00 C ATOM 231 O GLY A 38 -1.721 -4.445 -9.240 1.00 0.00 O ATOM 0 H GLY A 38 1.547 -4.479 -9.831 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.654 -3.176 -11.154 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.169 -4.651 -11.968 1.00 0.00 H new ATOM 235 N ASP A 39 -0.440 -6.207 -9.776 1.00 0.00 N ATOM 236 CA ASP A 39 -0.933 -7.069 -8.700 1.00 0.00 C ATOM 237 C ASP A 39 -0.237 -6.764 -7.361 1.00 0.00 C ATOM 238 O ASP A 39 -0.464 -7.442 -6.361 1.00 0.00 O ATOM 239 CB ASP A 39 -0.790 -8.545 -9.103 1.00 0.00 C ATOM 240 CG ASP A 39 -2.100 -9.295 -8.897 1.00 0.00 C ATOM 241 OD1 ASP A 39 -2.467 -9.501 -7.717 1.00 0.00 O ATOM 242 OD2 ASP A 39 -2.713 -9.636 -9.930 1.00 0.00 O ATOM 0 H ASP A 39 0.250 -6.655 -10.379 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.992 -6.860 -8.547 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.488 -8.613 -10.148 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.002 -9.013 -8.512 1.00 0.00 H new ATOM 247 N LEU A 40 0.652 -5.760 -7.361 1.00 0.00 N ATOM 248 CA LEU A 40 1.543 -5.393 -6.266 1.00 0.00 C ATOM 249 C LEU A 40 2.634 -6.438 -6.063 1.00 0.00 C ATOM 250 O LEU A 40 3.277 -6.490 -5.014 1.00 0.00 O ATOM 251 CB LEU A 40 0.790 -5.024 -4.978 1.00 0.00 C ATOM 252 CG LEU A 40 -0.233 -3.882 -5.120 1.00 0.00 C ATOM 253 CD1 LEU A 40 0.277 -2.754 -6.023 1.00 0.00 C ATOM 254 CD2 LEU A 40 -1.615 -4.351 -5.569 1.00 0.00 C ATOM 0 H LEU A 40 0.770 -5.153 -8.172 1.00 0.00 H new ATOM 0 HA LEU A 40 2.051 -4.473 -6.557 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.272 -5.911 -4.612 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.519 -4.745 -4.217 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.350 -3.484 -4.112 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.480 -1.973 -6.092 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.192 -2.337 -5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.482 -3.149 -7.018 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.283 -3.493 -5.647 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.536 -4.839 -6.540 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.014 -5.056 -4.840 1.00 0.00 H new ATOM 266 N THR A 41 2.895 -7.208 -7.118 1.00 0.00 N ATOM 267 CA THR A 41 3.954 -8.183 -7.242 1.00 0.00 C ATOM 268 C THR A 41 5.328 -7.524 -7.390 1.00 0.00 C ATOM 269 O THR A 41 6.333 -8.230 -7.365 1.00 0.00 O ATOM 270 CB THR A 41 3.600 -9.051 -8.459 1.00 0.00 C ATOM 271 OG1 THR A 41 2.926 -8.251 -9.423 1.00 0.00 O ATOM 272 CG2 THR A 41 2.658 -10.178 -8.025 1.00 0.00 C ATOM 0 H THR A 41 2.326 -7.156 -7.963 1.00 0.00 H new ATOM 0 HA THR A 41 4.028 -8.790 -6.340 1.00 0.00 H new ATOM 0 HB THR A 41 4.514 -9.468 -8.883 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.699 -8.800 -10.203 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.406 -10.794 -8.888 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.149 -10.793 -7.271 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.747 -9.750 -7.607 1.00 0.00 H new ATOM 280 N GLY A 42 5.398 -6.192 -7.503 1.00 0.00 N ATOM 281 CA GLY A 42 6.644 -5.464 -7.539 1.00 0.00 C ATOM 282 C GLY A 42 7.026 -5.166 -8.982 1.00 0.00 C ATOM 283 O GLY A 42 6.736 -5.942 -9.891 1.00 0.00 O ATOM 0 H GLY A 42 4.574 -5.595 -7.572 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.548 -4.534 -6.979 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.430 -6.046 -7.058 1.00 0.00 H new ATOM 287 N ALA A 43 7.674 -4.022 -9.181 1.00 0.00 N ATOM 288 CA ALA A 43 8.233 -3.616 -10.466 1.00 0.00 C ATOM 289 C ALA A 43 9.374 -2.622 -10.249 1.00 0.00 C ATOM 290 O ALA A 43 10.537 -3.015 -10.233 1.00 0.00 O ATOM 291 CB ALA A 43 7.129 -3.076 -11.386 1.00 0.00 C ATOM 0 H ALA A 43 7.828 -3.339 -8.440 1.00 0.00 H new ATOM 0 HA ALA A 43 8.659 -4.482 -10.973 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.564 -2.778 -12.340 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.383 -3.853 -11.554 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.655 -2.213 -10.918 1.00 0.00 H new ATOM 297 N SER A 44 9.051 -1.342 -10.050 1.00 0.00 N ATOM 298 CA SER A 44 10.009 -0.307 -9.663 1.00 0.00 C ATOM 299 C SER A 44 10.075 -0.160 -8.137 1.00 0.00 C ATOM 300 O SER A 44 10.816 0.673 -7.624 1.00 0.00 O ATOM 301 CB SER A 44 9.608 1.019 -10.312 1.00 0.00 C ATOM 302 OG SER A 44 9.376 0.832 -11.695 1.00 0.00 O ATOM 0 H SER A 44 8.099 -0.991 -10.155 1.00 0.00 H new ATOM 0 HA SER A 44 11.001 -0.596 -10.010 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.710 1.410 -9.834 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.395 1.758 -10.164 1.00 0.00 H new ATOM 0 HG SER A 44 9.118 1.686 -12.102 1.00 0.00 H new ATOM 308 N ALA A 45 9.283 -0.959 -7.424 1.00 0.00 N ATOM 309 CA ALA A 45 9.189 -1.050 -5.983 1.00 0.00 C ATOM 310 C ALA A 45 8.986 -2.535 -5.676 1.00 0.00 C ATOM 311 O ALA A 45 8.553 -3.262 -6.576 1.00 0.00 O ATOM 312 CB ALA A 45 7.989 -0.212 -5.553 1.00 0.00 C ATOM 0 H ALA A 45 8.643 -1.607 -7.883 1.00 0.00 H new ATOM 0 HA ALA A 45 10.068 -0.681 -5.455 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.885 -0.256 -4.469 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.138 0.823 -5.862 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.086 -0.603 -6.021 1.00 0.00 H new ATOM 318 N PRO A 46 9.315 -3.009 -4.464 1.00 0.00 N ATOM 319 CA PRO A 46 9.235 -4.419 -4.125 1.00 0.00 C ATOM 320 C PRO A 46 7.790 -4.917 -4.122 1.00 0.00 C ATOM 321 O PRO A 46 6.837 -4.131 -4.133 1.00 0.00 O ATOM 322 CB PRO A 46 9.879 -4.550 -2.739 1.00 0.00 C ATOM 323 CG PRO A 46 9.675 -3.166 -2.128 1.00 0.00 C ATOM 324 CD PRO A 46 9.828 -2.246 -3.339 1.00 0.00 C ATOM 0 HA PRO A 46 9.751 -5.033 -4.863 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.400 -5.328 -2.144 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.936 -4.808 -2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.693 -3.067 -1.665 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.415 -2.949 -1.357 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.269 -1.320 -3.203 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.871 -1.969 -3.494 1.00 0.00 H new ATOM 332 N ALA A 47 7.646 -6.243 -4.088 1.00 0.00 N ATOM 333 CA ALA A 47 6.358 -6.899 -3.975 1.00 0.00 C ATOM 334 C ALA A 47 5.734 -6.540 -2.633 1.00 0.00 C ATOM 335 O ALA A 47 6.255 -6.945 -1.595 1.00 0.00 O ATOM 336 CB ALA A 47 6.530 -8.417 -4.094 1.00 0.00 C ATOM 0 H ALA A 47 8.432 -6.891 -4.139 1.00 0.00 H new ATOM 0 HA ALA A 47 5.703 -6.564 -4.779 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.557 -8.901 -4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 47 6.971 -8.658 -5.061 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.184 -8.773 -3.298 1.00 0.00 H new ATOM 342 N ILE A 48 4.624 -5.797 -2.648 1.00 0.00 N ATOM 343 CA ILE A 48 3.852 -5.522 -1.442 1.00 0.00 C ATOM 344 C ILE A 48 2.533 -6.289 -1.438 1.00 0.00 C ATOM 345 O ILE A 48 1.848 -6.278 -0.426 1.00 0.00 O ATOM 346 CB ILE A 48 3.756 -4.016 -1.119 1.00 0.00 C ATOM 347 CG1 ILE A 48 3.058 -3.154 -2.181 1.00 0.00 C ATOM 348 CG2 ILE A 48 5.175 -3.483 -0.886 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.535 -3.146 -2.019 1.00 0.00 C ATOM 0 H ILE A 48 4.240 -5.373 -3.493 1.00 0.00 H new ATOM 0 HA ILE A 48 4.403 -5.917 -0.588 1.00 0.00 H new ATOM 0 HB ILE A 48 3.126 -3.937 -0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.432 -2.132 -2.119 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.313 -3.527 -3.173 1.00 0.00 H new ATOM 0 HG21 ILE A 48 5.131 -2.419 -0.656 1.00 0.00 H new ATOM 0 HG22 ILE A 48 5.631 -4.016 -0.052 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.773 -3.635 -1.785 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.090 -2.522 -2.794 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.154 -4.163 -2.109 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.275 -2.747 -1.039 1.00 0.00 H new ATOM 361 N ASP A 49 2.229 -7.051 -2.494 1.00 0.00 N ATOM 362 CA ASP A 49 1.217 -8.105 -2.511 1.00 0.00 C ATOM 363 C ASP A 49 1.141 -8.840 -1.163 1.00 0.00 C ATOM 364 O ASP A 49 0.076 -8.976 -0.563 1.00 0.00 O ATOM 365 CB ASP A 49 1.577 -9.075 -3.652 1.00 0.00 C ATOM 366 CG ASP A 49 1.106 -10.504 -3.404 1.00 0.00 C ATOM 367 OD1 ASP A 49 -0.084 -10.769 -3.673 1.00 0.00 O ATOM 368 OD2 ASP A 49 1.946 -11.299 -2.936 1.00 0.00 O ATOM 0 H ASP A 49 2.700 -6.944 -3.392 1.00 0.00 H new ATOM 0 HA ASP A 49 0.231 -7.670 -2.677 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.137 -8.711 -4.580 1.00 0.00 H new ATOM 0 HB3 ASP A 49 2.658 -9.076 -3.791 1.00 0.00 H new ATOM 373 N LYS A 50 2.304 -9.271 -0.680 1.00 0.00 N ATOM 374 CA LYS A 50 2.459 -10.131 0.483 1.00 0.00 C ATOM 375 C LYS A 50 2.654 -9.293 1.758 1.00 0.00 C ATOM 376 O LYS A 50 2.825 -9.831 2.852 1.00 0.00 O ATOM 377 CB LYS A 50 3.629 -11.081 0.168 1.00 0.00 C ATOM 378 CG LYS A 50 3.658 -12.390 0.969 1.00 0.00 C ATOM 379 CD LYS A 50 4.696 -12.338 2.095 1.00 0.00 C ATOM 380 CE LYS A 50 4.860 -13.708 2.763 1.00 0.00 C ATOM 381 NZ LYS A 50 5.384 -13.575 4.136 1.00 0.00 N ATOM 0 H LYS A 50 3.196 -9.019 -1.106 1.00 0.00 H new ATOM 0 HA LYS A 50 1.567 -10.724 0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.598 -11.327 -0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.563 -10.548 0.344 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.671 -12.581 1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.886 -13.221 0.301 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.655 -12.009 1.694 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.392 -11.602 2.839 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.899 -14.221 2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.536 -14.325 2.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.040 -14.357 4.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.886 -12.669 4.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.595 -13.605 4.813 1.00 0.00 H new ATOM 395 N ALA A 51 2.637 -7.962 1.640 1.00 0.00 N ATOM 396 CA ALA A 51 2.921 -7.056 2.738 1.00 0.00 C ATOM 397 C ALA A 51 1.981 -7.281 3.913 1.00 0.00 C ATOM 398 O ALA A 51 2.431 -7.180 5.042 1.00 0.00 O ATOM 399 CB ALA A 51 2.900 -5.602 2.273 1.00 0.00 C ATOM 0 H ALA A 51 2.422 -7.485 0.764 1.00 0.00 H new ATOM 0 HA ALA A 51 3.929 -7.276 3.090 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.116 -4.947 3.117 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.653 -5.457 1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.916 -5.363 1.871 1.00 0.00 H new ATOM 405 N GLY A 52 0.709 -7.625 3.690 1.00 0.00 N ATOM 406 CA GLY A 52 -0.175 -7.967 4.797 1.00 0.00 C ATOM 407 C GLY A 52 0.330 -9.169 5.603 1.00 0.00 C ATOM 408 O GLY A 52 0.074 -9.276 6.800 1.00 0.00 O ATOM 0 H GLY A 52 0.278 -7.672 2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.273 -7.106 5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.170 -8.186 4.409 1.00 0.00 H new ATOM 412 N ALA A 53 1.000 -10.121 4.949 1.00 0.00 N ATOM 413 CA ALA A 53 1.600 -11.255 5.642 1.00 0.00 C ATOM 414 C ALA A 53 2.929 -10.875 6.299 1.00 0.00 C ATOM 415 O ALA A 53 3.241 -11.377 7.374 1.00 0.00 O ATOM 416 CB ALA A 53 1.767 -12.437 4.687 1.00 0.00 C ATOM 0 H ALA A 53 1.139 -10.126 3.938 1.00 0.00 H new ATOM 0 HA ALA A 53 0.924 -11.557 6.442 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.216 -13.275 5.220 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.792 -12.733 4.301 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.412 -12.147 3.858 1.00 0.00 H new ATOM 422 N ASN A 54 3.741 -10.035 5.648 1.00 0.00 N ATOM 423 CA ASN A 54 5.036 -9.631 6.207 1.00 0.00 C ATOM 424 C ASN A 54 4.873 -8.634 7.356 1.00 0.00 C ATOM 425 O ASN A 54 5.642 -8.668 8.313 1.00 0.00 O ATOM 426 CB ASN A 54 5.935 -8.985 5.141 1.00 0.00 C ATOM 427 CG ASN A 54 6.533 -9.969 4.141 1.00 0.00 C ATOM 428 OD1 ASN A 54 6.484 -11.186 4.321 1.00 0.00 O ATOM 429 ND2 ASN A 54 7.117 -9.453 3.065 1.00 0.00 N ATOM 0 H ASN A 54 3.527 -9.624 4.739 1.00 0.00 H new ATOM 0 HA ASN A 54 5.500 -10.545 6.578 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.355 -8.240 4.597 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.746 -8.455 5.640 1.00 0.00 H new ATOM 0 HD21 ASN A 54 7.536 -10.068 2.368 1.00 0.00 H new ATOM 0 HD22 ASN A 54 7.146 -8.442 2.936 1.00 0.00 H new ATOM 436 N TYR A 55 3.923 -7.710 7.217 1.00 0.00 N ATOM 437 CA TYR A 55 3.755 -6.522 8.047 1.00 0.00 C ATOM 438 C TYR A 55 2.276 -6.407 8.428 1.00 0.00 C ATOM 439 O TYR A 55 1.450 -7.143 7.899 1.00 0.00 O ATOM 440 CB TYR A 55 4.204 -5.270 7.272 1.00 0.00 C ATOM 441 CG TYR A 55 5.537 -5.358 6.545 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.688 -5.822 7.212 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.644 -4.909 5.214 1.00 0.00 C ATOM 444 CE1 TYR A 55 7.911 -5.913 6.527 1.00 0.00 C ATOM 445 CE2 TYR A 55 6.877 -4.970 4.540 1.00 0.00 C ATOM 446 CZ TYR A 55 8.013 -5.470 5.198 1.00 0.00 C ATOM 447 OH TYR A 55 9.207 -5.572 4.549 1.00 0.00 O ATOM 0 H TYR A 55 3.215 -7.775 6.485 1.00 0.00 H new ATOM 0 HA TYR A 55 4.365 -6.603 8.946 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.433 -5.028 6.541 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.253 -4.436 7.972 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.630 -6.108 8.252 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.774 -4.516 4.708 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.776 -6.325 7.024 1.00 0.00 H new ATOM 0 HE2 TYR A 55 6.950 -4.632 3.517 1.00 0.00 H new ATOM 0 HH TYR A 55 9.237 -4.922 3.816 1.00 0.00 H new ATOM 457 N SER A 56 1.929 -5.495 9.338 1.00 0.00 N ATOM 458 CA SER A 56 0.553 -5.305 9.792 1.00 0.00 C ATOM 459 C SER A 56 -0.035 -4.022 9.192 1.00 0.00 C ATOM 460 O SER A 56 0.683 -3.221 8.587 1.00 0.00 O ATOM 461 CB SER A 56 0.529 -5.322 11.324 1.00 0.00 C ATOM 462 OG SER A 56 -0.780 -5.133 11.820 1.00 0.00 O ATOM 0 H SER A 56 2.598 -4.866 9.782 1.00 0.00 H new ATOM 0 HA SER A 56 -0.082 -6.119 9.443 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.923 -6.272 11.685 1.00 0.00 H new ATOM 0 HB3 SER A 56 1.182 -4.539 11.709 1.00 0.00 H new ATOM 0 HG SER A 56 -0.736 -4.809 12.744 1.00 0.00 H new ATOM 468 N GLU A 57 -1.352 -3.840 9.346 1.00 0.00 N ATOM 469 CA GLU A 57 -2.062 -2.679 8.825 1.00 0.00 C ATOM 470 C GLU A 57 -1.396 -1.395 9.329 1.00 0.00 C ATOM 471 O GLU A 57 -1.013 -0.567 8.515 1.00 0.00 O ATOM 472 CB GLU A 57 -3.580 -2.774 9.082 1.00 0.00 C ATOM 473 CG GLU A 57 -3.988 -3.064 10.536 1.00 0.00 C ATOM 474 CD GLU A 57 -4.533 -1.818 11.216 1.00 0.00 C ATOM 475 OE1 GLU A 57 -5.742 -1.563 11.038 1.00 0.00 O ATOM 476 OE2 GLU A 57 -3.719 -1.141 11.876 1.00 0.00 O ATOM 0 H GLU A 57 -1.953 -4.501 9.839 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.983 -2.653 7.738 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.043 -1.837 8.773 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.991 -3.557 8.445 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.743 -3.850 10.554 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.126 -3.436 11.090 1.00 0.00 H new ATOM 483 N GLU A 58 -1.175 -1.269 10.637 1.00 0.00 N ATOM 484 CA GLU A 58 -0.430 -0.188 11.274 1.00 0.00 C ATOM 485 C GLU A 58 0.864 0.183 10.521 1.00 0.00 C ATOM 486 O GLU A 58 1.049 1.334 10.126 1.00 0.00 O ATOM 487 CB GLU A 58 -0.195 -0.570 12.745 1.00 0.00 C ATOM 488 CG GLU A 58 0.623 -1.861 12.913 1.00 0.00 C ATOM 489 CD GLU A 58 0.250 -2.641 14.167 1.00 0.00 C ATOM 490 OE1 GLU A 58 0.286 -2.034 15.258 1.00 0.00 O ATOM 491 OE2 GLU A 58 -0.066 -3.842 14.001 1.00 0.00 O ATOM 0 H GLU A 58 -1.527 -1.949 11.310 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.019 0.728 11.235 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.322 0.248 13.248 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.158 -0.691 13.240 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.474 -2.495 12.039 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.683 -1.611 12.949 1.00 0.00 H new ATOM 498 N GLU A 59 1.751 -0.791 10.294 1.00 0.00 N ATOM 499 CA GLU A 59 3.017 -0.596 9.597 1.00 0.00 C ATOM 500 C GLU A 59 2.760 -0.007 8.208 1.00 0.00 C ATOM 501 O GLU A 59 3.349 0.995 7.805 1.00 0.00 O ATOM 502 CB GLU A 59 3.737 -1.949 9.451 1.00 0.00 C ATOM 503 CG GLU A 59 4.120 -2.607 10.783 1.00 0.00 C ATOM 504 CD GLU A 59 5.325 -1.924 11.414 1.00 0.00 C ATOM 505 OE1 GLU A 59 6.448 -2.288 11.004 1.00 0.00 O ATOM 506 OE2 GLU A 59 5.104 -1.055 12.282 1.00 0.00 O ATOM 0 H GLU A 59 1.602 -1.753 10.597 1.00 0.00 H new ATOM 0 HA GLU A 59 3.639 0.091 10.171 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.095 -2.631 8.894 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.640 -1.805 8.857 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.274 -2.562 11.469 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.342 -3.661 10.619 1.00 0.00 H new ATOM 513 N ILE A 60 1.876 -0.664 7.456 1.00 0.00 N ATOM 514 CA ILE A 60 1.600 -0.330 6.068 1.00 0.00 C ATOM 515 C ILE A 60 1.018 1.085 6.006 1.00 0.00 C ATOM 516 O ILE A 60 1.476 1.921 5.231 1.00 0.00 O ATOM 517 CB ILE A 60 0.682 -1.408 5.457 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.422 -2.757 5.398 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.201 -1.011 4.059 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.494 -3.948 5.145 1.00 0.00 C ATOM 0 H ILE A 60 1.328 -1.451 7.802 1.00 0.00 H new ATOM 0 HA ILE A 60 2.510 -0.325 5.468 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.195 -1.503 6.097 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.173 -2.717 4.609 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.954 -2.913 6.337 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.443 -1.794 3.660 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.357 -0.077 4.118 1.00 0.00 H new ATOM 0 HG23 ILE A 60 1.061 -0.879 3.402 1.00 0.00 H new ATOM 0 HD11 ILE A 60 1.080 -4.866 5.115 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.242 -4.013 5.947 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.019 -3.814 4.192 1.00 0.00 H new ATOM 532 N LEU A 61 0.027 1.355 6.854 1.00 0.00 N ATOM 533 CA LEU A 61 -0.612 2.644 7.052 1.00 0.00 C ATOM 534 C LEU A 61 0.440 3.718 7.263 1.00 0.00 C ATOM 535 O LEU A 61 0.478 4.707 6.525 1.00 0.00 O ATOM 536 CB LEU A 61 -1.541 2.539 8.268 1.00 0.00 C ATOM 537 CG LEU A 61 -2.342 3.803 8.611 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.064 4.370 7.390 1.00 0.00 C ATOM 539 CD2 LEU A 61 -3.368 3.459 9.696 1.00 0.00 C ATOM 0 H LEU A 61 -0.371 0.633 7.454 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.195 2.919 6.173 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.243 1.723 8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.942 2.265 9.136 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.645 4.563 8.964 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.618 5.263 7.677 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.334 4.627 6.623 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.756 3.625 6.998 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.943 4.350 9.948 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -4.041 2.684 9.328 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.850 3.098 10.585 1.00 0.00 H new ATOM 551 N ASP A 62 1.303 3.512 8.261 1.00 0.00 N ATOM 552 CA ASP A 62 2.342 4.483 8.547 1.00 0.00 C ATOM 553 C ASP A 62 3.194 4.685 7.301 1.00 0.00 C ATOM 554 O ASP A 62 3.394 5.815 6.867 1.00 0.00 O ATOM 555 CB ASP A 62 3.192 4.068 9.746 1.00 0.00 C ATOM 556 CG ASP A 62 4.181 5.181 10.056 1.00 0.00 C ATOM 557 OD1 ASP A 62 3.741 6.186 10.663 1.00 0.00 O ATOM 558 OD2 ASP A 62 5.337 5.059 9.603 1.00 0.00 O ATOM 0 H ASP A 62 1.298 2.694 8.871 1.00 0.00 H new ATOM 0 HA ASP A 62 1.874 5.430 8.817 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.557 3.877 10.611 1.00 0.00 H new ATOM 0 HB3 ASP A 62 3.723 3.141 9.529 1.00 0.00 H new ATOM 563 N ILE A 63 3.623 3.596 6.665 1.00 0.00 N ATOM 564 CA ILE A 63 4.497 3.668 5.499 1.00 0.00 C ATOM 565 C ILE A 63 3.833 4.477 4.382 1.00 0.00 C ATOM 566 O ILE A 63 4.479 5.304 3.747 1.00 0.00 O ATOM 567 CB ILE A 63 4.898 2.242 5.070 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.113 1.796 5.903 1.00 0.00 C ATOM 569 CG2 ILE A 63 5.193 2.138 3.568 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.319 0.278 5.893 1.00 0.00 C ATOM 0 H ILE A 63 3.376 2.646 6.942 1.00 0.00 H new ATOM 0 HA ILE A 63 5.416 4.198 5.747 1.00 0.00 H new ATOM 0 HB ILE A 63 4.054 1.578 5.257 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.009 2.282 5.517 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.985 2.133 6.932 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.470 1.113 3.322 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.305 2.420 3.002 1.00 0.00 H new ATOM 0 HG23 ILE A 63 6.014 2.807 3.311 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.190 0.025 6.497 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.437 -0.212 6.305 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.477 -0.061 4.869 1.00 0.00 H new ATOM 582 N ILE A 64 2.542 4.274 4.137 1.00 0.00 N ATOM 583 CA ILE A 64 1.810 5.042 3.139 1.00 0.00 C ATOM 584 C ILE A 64 1.820 6.523 3.517 1.00 0.00 C ATOM 585 O ILE A 64 2.135 7.382 2.692 1.00 0.00 O ATOM 586 CB ILE A 64 0.385 4.489 3.019 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.447 3.062 2.459 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.482 5.373 2.113 1.00 0.00 C ATOM 589 CD1 ILE A 64 -0.800 2.285 2.866 1.00 0.00 C ATOM 0 H ILE A 64 1.978 3.576 4.622 1.00 0.00 H new ATOM 0 HA ILE A 64 2.290 4.950 2.165 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.072 4.481 4.009 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.527 3.093 1.372 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.338 2.556 2.830 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.486 4.954 2.049 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.535 6.379 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -0.042 5.415 1.117 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.746 1.274 2.463 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.862 2.240 3.953 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.685 2.785 2.473 1.00 0.00 H new ATOM 601 N LEU A 65 1.463 6.821 4.768 1.00 0.00 N ATOM 602 CA LEU A 65 1.391 8.184 5.268 1.00 0.00 C ATOM 603 C LEU A 65 2.766 8.876 5.270 1.00 0.00 C ATOM 604 O LEU A 65 2.826 10.095 5.096 1.00 0.00 O ATOM 605 CB LEU A 65 0.788 8.169 6.680 1.00 0.00 C ATOM 606 CG LEU A 65 -0.692 7.740 6.754 1.00 0.00 C ATOM 607 CD1 LEU A 65 -1.027 7.352 8.198 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.609 8.886 6.336 1.00 0.00 C ATOM 0 H LEU A 65 1.216 6.115 5.462 1.00 0.00 H new ATOM 0 HA LEU A 65 0.753 8.761 4.599 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.377 7.496 7.303 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.883 9.166 7.110 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.844 6.897 6.080 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.072 7.047 8.260 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.389 6.525 8.510 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.859 8.207 8.853 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.648 8.561 6.396 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.456 9.736 7.001 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.379 9.181 5.312 1.00 0.00 H new ATOM 620 N ASN A 66 3.843 8.113 5.495 1.00 0.00 N ATOM 621 CA ASN A 66 5.197 8.595 5.776 1.00 0.00 C ATOM 622 C ASN A 66 6.112 8.472 4.560 1.00 0.00 C ATOM 623 O ASN A 66 6.682 9.466 4.123 1.00 0.00 O ATOM 624 CB ASN A 66 5.825 7.800 6.933 1.00 0.00 C ATOM 625 CG ASN A 66 5.308 8.222 8.303 1.00 0.00 C ATOM 626 OD1 ASN A 66 6.006 8.891 9.059 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.084 7.828 8.625 1.00 0.00 N ATOM 0 H ASN A 66 3.789 7.094 5.485 1.00 0.00 H new ATOM 0 HA ASN A 66 5.103 9.647 6.044 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.624 6.739 6.787 1.00 0.00 H new ATOM 0 HB3 ASN A 66 6.907 7.926 6.906 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.689 8.080 9.531 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.537 7.273 7.967 1.00 0.00 H new ATOM 634 N GLY A 67 6.289 7.249 4.052 1.00 0.00 N ATOM 635 CA GLY A 67 7.219 6.884 2.994 1.00 0.00 C ATOM 636 C GLY A 67 7.912 5.554 3.315 1.00 0.00 C ATOM 637 O GLY A 67 7.614 4.911 4.320 1.00 0.00 O ATOM 0 H GLY A 67 5.756 6.448 4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.686 6.802 2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.966 7.669 2.873 1.00 0.00 H new ATOM 641 N GLN A 68 8.855 5.169 2.453 1.00 0.00 N ATOM 642 CA GLN A 68 9.856 4.116 2.631 1.00 0.00 C ATOM 643 C GLN A 68 11.042 4.590 1.779 1.00 0.00 C ATOM 644 O GLN A 68 10.839 5.468 0.948 1.00 0.00 O ATOM 645 CB GLN A 68 9.327 2.734 2.157 1.00 0.00 C ATOM 646 CG GLN A 68 10.359 1.601 2.199 1.00 0.00 C ATOM 647 CD GLN A 68 11.034 1.329 3.533 1.00 0.00 C ATOM 648 OE1 GLN A 68 11.657 2.216 4.107 1.00 0.00 O ATOM 649 NE2 GLN A 68 10.990 0.084 3.987 1.00 0.00 N ATOM 0 H GLN A 68 8.945 5.620 1.543 1.00 0.00 H new ATOM 0 HA GLN A 68 10.124 3.968 3.677 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.476 2.454 2.778 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.958 2.833 1.136 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.868 0.684 1.875 1.00 0.00 H new ATOM 0 HG3 GLN A 68 11.135 1.823 1.466 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.460 -0.625 3.480 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.486 -0.164 4.843 1.00 0.00 H new ATOM 658 N GLY A 69 12.243 4.027 1.951 1.00 0.00 N ATOM 659 CA GLY A 69 13.447 4.250 1.137 1.00 0.00 C ATOM 660 C GLY A 69 13.328 5.293 0.009 1.00 0.00 C ATOM 661 O GLY A 69 13.506 6.482 0.263 1.00 0.00 O ATOM 0 H GLY A 69 12.413 3.364 2.707 1.00 0.00 H new ATOM 0 HA2 GLY A 69 14.256 4.555 1.800 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.740 3.299 0.693 1.00 0.00 H new ATOM 665 N GLY A 70 13.028 4.867 -1.228 1.00 0.00 N ATOM 666 CA GLY A 70 12.833 5.752 -2.376 1.00 0.00 C ATOM 667 C GLY A 70 11.354 5.961 -2.725 1.00 0.00 C ATOM 668 O GLY A 70 11.020 6.255 -3.871 1.00 0.00 O ATOM 0 H GLY A 70 12.913 3.880 -1.457 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.291 6.718 -2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 70 13.350 5.336 -3.241 1.00 0.00 H new ATOM 672 N MET A 71 10.462 5.815 -1.743 1.00 0.00 N ATOM 673 CA MET A 71 9.025 6.012 -1.858 1.00 0.00 C ATOM 674 C MET A 71 8.673 7.354 -1.208 1.00 0.00 C ATOM 675 O MET A 71 8.935 7.520 -0.019 1.00 0.00 O ATOM 676 CB MET A 71 8.338 4.859 -1.123 1.00 0.00 C ATOM 677 CG MET A 71 6.812 4.915 -1.122 1.00 0.00 C ATOM 678 SD MET A 71 6.081 3.449 -0.346 1.00 0.00 S ATOM 679 CE MET A 71 4.541 4.147 0.304 1.00 0.00 C ATOM 0 H MET A 71 10.742 5.542 -0.801 1.00 0.00 H new ATOM 0 HA MET A 71 8.698 6.026 -2.898 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.652 3.919 -1.577 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.687 4.846 -0.091 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.482 5.809 -0.592 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.451 5.001 -2.147 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.991 3.376 0.843 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.772 4.969 0.981 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.932 4.517 -0.521 1.00 0.00 H new ATOM 689 N PRO A 72 8.072 8.305 -1.943 1.00 0.00 N ATOM 690 CA PRO A 72 7.899 9.675 -1.482 1.00 0.00 C ATOM 691 C PRO A 72 7.021 9.767 -0.237 1.00 0.00 C ATOM 692 O PRO A 72 7.269 10.599 0.634 1.00 0.00 O ATOM 693 CB PRO A 72 7.315 10.448 -2.669 1.00 0.00 C ATOM 694 CG PRO A 72 6.647 9.368 -3.518 1.00 0.00 C ATOM 695 CD PRO A 72 7.538 8.148 -3.283 1.00 0.00 C ATOM 0 HA PRO A 72 8.851 10.103 -1.169 1.00 0.00 H new ATOM 0 HB2 PRO A 72 6.597 11.200 -2.342 1.00 0.00 H new ATOM 0 HB3 PRO A 72 8.092 10.971 -3.227 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.620 9.185 -3.203 1.00 0.00 H new ATOM 0 HG3 PRO A 72 6.613 9.646 -4.571 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.967 7.223 -3.371 1.00 0.00 H new ATOM 0 HD3 PRO A 72 8.339 8.100 -4.021 1.00 0.00 H new ATOM 703 N GLY A 73 5.995 8.919 -0.157 1.00 0.00 N ATOM 704 CA GLY A 73 5.110 8.873 0.987 1.00 0.00 C ATOM 705 C GLY A 73 4.054 9.968 0.926 1.00 0.00 C ATOM 706 O GLY A 73 4.110 10.886 0.111 1.00 0.00 O ATOM 0 H GLY A 73 5.762 8.248 -0.889 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.622 7.899 1.031 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.692 8.980 1.902 1.00 0.00 H new ATOM 710 N GLY A 74 3.034 9.818 1.767 1.00 0.00 N ATOM 711 CA GLY A 74 1.867 10.683 1.774 1.00 0.00 C ATOM 712 C GLY A 74 1.095 10.594 0.460 1.00 0.00 C ATOM 713 O GLY A 74 0.375 11.518 0.093 1.00 0.00 O ATOM 0 H GLY A 74 2.998 9.081 2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.213 10.406 2.601 1.00 0.00 H new ATOM 0 HA3 GLY A 74 2.178 11.714 1.945 1.00 0.00 H new ATOM 717 N ILE A 75 1.231 9.458 -0.228 1.00 0.00 N ATOM 718 CA ILE A 75 0.634 9.191 -1.529 1.00 0.00 C ATOM 719 C ILE A 75 -0.884 9.041 -1.393 1.00 0.00 C ATOM 720 O ILE A 75 -1.625 9.294 -2.341 1.00 0.00 O ATOM 721 CB ILE A 75 1.309 7.929 -2.093 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.788 8.218 -2.414 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.611 7.393 -3.349 1.00 0.00 C ATOM 724 CD1 ILE A 75 3.650 7.005 -2.071 1.00 0.00 C ATOM 0 H ILE A 75 1.781 8.673 0.122 1.00 0.00 H new ATOM 0 HA ILE A 75 0.794 10.018 -2.221 1.00 0.00 H new ATOM 0 HB ILE A 75 1.232 7.161 -1.323 1.00 0.00 H new ATOM 0 HG12 ILE A 75 2.897 8.463 -3.470 1.00 0.00 H new ATOM 0 HG13 ILE A 75 3.127 9.086 -1.848 1.00 0.00 H new ATOM 0 HG21 ILE A 75 1.131 6.502 -3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.422 7.140 -3.111 1.00 0.00 H new ATOM 0 HG23 ILE A 75 0.627 8.155 -4.128 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.693 7.222 -2.303 1.00 0.00 H new ATOM 0 HD12 ILE A 75 3.554 6.779 -1.009 1.00 0.00 H new ATOM 0 HD13 ILE A 75 3.320 6.147 -2.656 1.00 0.00 H new ATOM 736 N ALA A 76 -1.335 8.625 -0.208 1.00 0.00 N ATOM 737 CA ALA A 76 -2.727 8.554 0.185 1.00 0.00 C ATOM 738 C ALA A 76 -2.737 8.917 1.665 1.00 0.00 C ATOM 739 O ALA A 76 -1.749 8.625 2.341 1.00 0.00 O ATOM 740 CB ALA A 76 -3.231 7.129 -0.051 1.00 0.00 C ATOM 0 H ALA A 76 -0.704 8.316 0.531 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.376 9.222 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.279 7.061 0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.131 6.878 -1.107 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.642 6.431 0.545 1.00 0.00 H new ATOM 746 N LYS A 77 -3.784 9.579 2.168 1.00 0.00 N ATOM 747 CA LYS A 77 -3.887 9.964 3.566 1.00 0.00 C ATOM 748 C LYS A 77 -5.305 9.751 4.099 1.00 0.00 C ATOM 749 O LYS A 77 -6.249 9.561 3.331 1.00 0.00 O ATOM 750 CB LYS A 77 -3.413 11.414 3.751 1.00 0.00 C ATOM 751 CG LYS A 77 -1.896 11.562 3.525 1.00 0.00 C ATOM 752 CD LYS A 77 -1.226 12.532 4.512 1.00 0.00 C ATOM 753 CE LYS A 77 0.301 12.368 4.400 1.00 0.00 C ATOM 754 NZ LYS A 77 1.061 13.115 5.422 1.00 0.00 N ATOM 0 H LYS A 77 -4.587 9.862 1.606 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.233 9.320 4.154 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -3.947 12.061 3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -3.664 11.751 4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.425 10.583 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.720 11.911 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.514 13.559 4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.555 12.324 5.530 1.00 0.00 H new ATOM 0 HE2 LYS A 77 0.549 11.310 4.479 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.620 12.698 3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 2.079 12.956 5.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 0.854 14.131 5.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 0.786 12.785 6.369 1.00 0.00 H new ATOM 768 N GLY A 78 -5.430 9.757 5.432 1.00 0.00 N ATOM 769 CA GLY A 78 -6.671 9.485 6.142 1.00 0.00 C ATOM 770 C GLY A 78 -7.338 8.226 5.597 1.00 0.00 C ATOM 771 O GLY A 78 -6.653 7.243 5.306 1.00 0.00 O ATOM 0 H GLY A 78 -4.648 9.957 6.055 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.468 9.364 7.206 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.347 10.334 6.041 1.00 0.00 H new ATOM 775 N ALA A 79 -8.655 8.306 5.372 1.00 0.00 N ATOM 776 CA ALA A 79 -9.480 7.224 4.855 1.00 0.00 C ATOM 777 C ALA A 79 -8.817 6.499 3.685 1.00 0.00 C ATOM 778 O ALA A 79 -8.927 5.281 3.580 1.00 0.00 O ATOM 779 CB ALA A 79 -10.847 7.768 4.434 1.00 0.00 C ATOM 0 H ALA A 79 -9.187 9.157 5.553 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.605 6.495 5.656 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.460 6.953 4.048 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.341 8.217 5.296 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.715 8.522 3.658 1.00 0.00 H new ATOM 785 N GLU A 80 -8.135 7.237 2.805 1.00 0.00 N ATOM 786 CA GLU A 80 -7.457 6.654 1.663 1.00 0.00 C ATOM 787 C GLU A 80 -6.387 5.664 2.156 1.00 0.00 C ATOM 788 O GLU A 80 -6.408 4.490 1.788 1.00 0.00 O ATOM 789 CB GLU A 80 -6.923 7.790 0.771 1.00 0.00 C ATOM 790 CG GLU A 80 -6.779 7.379 -0.702 1.00 0.00 C ATOM 791 CD GLU A 80 -6.238 8.499 -1.584 1.00 0.00 C ATOM 792 OE1 GLU A 80 -5.711 9.481 -1.022 1.00 0.00 O ATOM 793 OE2 GLU A 80 -6.353 8.357 -2.825 1.00 0.00 O ATOM 0 H GLU A 80 -8.042 8.251 2.871 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.134 6.069 1.040 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.595 8.645 0.840 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.954 8.116 1.148 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.114 6.518 -0.770 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.750 7.062 -1.082 1.00 0.00 H new ATOM 800 N ALA A 81 -5.479 6.109 3.033 1.00 0.00 N ATOM 801 CA ALA A 81 -4.421 5.258 3.557 1.00 0.00 C ATOM 802 C ALA A 81 -4.993 4.145 4.436 1.00 0.00 C ATOM 803 O ALA A 81 -4.549 3.003 4.344 1.00 0.00 O ATOM 804 CB ALA A 81 -3.409 6.105 4.327 1.00 0.00 C ATOM 0 H ALA A 81 -5.462 7.063 3.393 1.00 0.00 H new ATOM 0 HA ALA A 81 -3.911 4.780 2.721 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.619 5.463 4.717 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.975 6.850 3.660 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.910 6.608 5.154 1.00 0.00 H new ATOM 810 N GLU A 82 -5.972 4.468 5.286 1.00 0.00 N ATOM 811 CA GLU A 82 -6.642 3.496 6.142 1.00 0.00 C ATOM 812 C GLU A 82 -7.217 2.356 5.295 1.00 0.00 C ATOM 813 O GLU A 82 -6.946 1.180 5.545 1.00 0.00 O ATOM 814 CB GLU A 82 -7.749 4.201 6.935 1.00 0.00 C ATOM 815 CG GLU A 82 -7.198 5.246 7.918 1.00 0.00 C ATOM 816 CD GLU A 82 -8.306 6.165 8.419 1.00 0.00 C ATOM 817 OE1 GLU A 82 -9.314 5.620 8.914 1.00 0.00 O ATOM 818 OE2 GLU A 82 -8.138 7.396 8.270 1.00 0.00 O ATOM 0 H GLU A 82 -6.321 5.420 5.397 1.00 0.00 H new ATOM 0 HA GLU A 82 -5.925 3.066 6.842 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.435 4.687 6.241 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.326 3.458 7.486 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.728 4.743 8.763 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.424 5.837 7.429 1.00 0.00 H new ATOM 825 N ALA A 83 -8.002 2.722 4.274 1.00 0.00 N ATOM 826 CA ALA A 83 -8.606 1.786 3.341 1.00 0.00 C ATOM 827 C ALA A 83 -7.533 0.871 2.758 1.00 0.00 C ATOM 828 O ALA A 83 -7.669 -0.351 2.841 1.00 0.00 O ATOM 829 CB ALA A 83 -9.365 2.544 2.247 1.00 0.00 C ATOM 0 H ALA A 83 -8.234 3.696 4.077 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.328 1.161 3.867 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -9.813 1.831 1.554 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.149 3.150 2.701 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.674 3.190 1.706 1.00 0.00 H new ATOM 835 N VAL A 84 -6.460 1.458 2.205 1.00 0.00 N ATOM 836 CA VAL A 84 -5.331 0.666 1.733 1.00 0.00 C ATOM 837 C VAL A 84 -4.882 -0.310 2.816 1.00 0.00 C ATOM 838 O VAL A 84 -4.907 -1.514 2.595 1.00 0.00 O ATOM 839 CB VAL A 84 -4.132 1.529 1.308 1.00 0.00 C ATOM 840 CG1 VAL A 84 -2.942 0.613 1.004 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.404 2.383 0.070 1.00 0.00 C ATOM 0 H VAL A 84 -6.357 2.465 2.078 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.679 0.126 0.853 1.00 0.00 H new ATOM 0 HB VAL A 84 -3.927 2.208 2.136 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.086 1.217 0.701 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.686 0.041 1.896 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.206 -0.071 0.198 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.515 2.966 -0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.654 1.736 -0.771 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.237 3.057 0.269 1.00 0.00 H new ATOM 851 N ALA A 85 -4.412 0.210 3.952 1.00 0.00 N ATOM 852 CA ALA A 85 -3.777 -0.574 5.001 1.00 0.00 C ATOM 853 C ALA A 85 -4.630 -1.784 5.371 1.00 0.00 C ATOM 854 O ALA A 85 -4.128 -2.906 5.389 1.00 0.00 O ATOM 855 CB ALA A 85 -3.535 0.322 6.212 1.00 0.00 C ATOM 0 H ALA A 85 -4.465 1.206 4.168 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.821 -0.954 4.641 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -3.059 -0.257 7.004 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -2.886 1.150 5.928 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.487 0.714 6.571 1.00 0.00 H new ATOM 861 N ALA A 86 -5.922 -1.559 5.624 1.00 0.00 N ATOM 862 CA ALA A 86 -6.856 -2.634 5.927 1.00 0.00 C ATOM 863 C ALA A 86 -6.874 -3.671 4.799 1.00 0.00 C ATOM 864 O ALA A 86 -6.557 -4.840 5.012 1.00 0.00 O ATOM 865 CB ALA A 86 -8.248 -2.045 6.169 1.00 0.00 C ATOM 0 H ALA A 86 -6.343 -0.630 5.623 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.534 -3.148 6.833 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -8.949 -2.849 6.396 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.208 -1.350 7.008 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.580 -1.516 5.275 1.00 0.00 H new ATOM 871 N TRP A 87 -7.226 -3.235 3.589 1.00 0.00 N ATOM 872 CA TRP A 87 -7.350 -4.094 2.414 1.00 0.00 C ATOM 873 C TRP A 87 -6.058 -4.872 2.129 1.00 0.00 C ATOM 874 O TRP A 87 -6.087 -6.016 1.688 1.00 0.00 O ATOM 875 CB TRP A 87 -7.735 -3.188 1.247 1.00 0.00 C ATOM 876 CG TRP A 87 -7.607 -3.741 -0.136 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.500 -4.495 -0.815 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.524 -3.495 -1.069 1.00 0.00 C ATOM 879 NE1 TRP A 87 -7.926 -4.931 -1.993 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.704 -4.328 -2.205 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.379 -2.679 -1.065 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -5.732 -4.398 -3.214 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -4.596 -2.567 -2.225 1.00 0.00 C ATOM 884 CH2 TRP A 87 -4.872 -3.322 -3.362 1.00 0.00 C ATOM 0 H TRP A 87 -7.437 -2.256 3.396 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.112 -4.856 2.579 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.771 -2.880 1.390 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.123 -2.288 1.306 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.504 -4.721 -0.488 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.351 -5.611 -2.624 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -5.102 -2.139 -0.171 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.656 -5.264 -3.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.762 -1.881 -2.236 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -4.434 -3.079 -4.319 1.00 0.00 H new ATOM 895 N LEU A 88 -4.907 -4.254 2.376 1.00 0.00 N ATOM 896 CA LEU A 88 -3.616 -4.890 2.184 1.00 0.00 C ATOM 897 C LEU A 88 -3.347 -5.906 3.296 1.00 0.00 C ATOM 898 O LEU A 88 -2.943 -7.036 3.033 1.00 0.00 O ATOM 899 CB LEU A 88 -2.521 -3.827 2.048 1.00 0.00 C ATOM 900 CG LEU A 88 -1.695 -3.999 0.768 1.00 0.00 C ATOM 901 CD1 LEU A 88 -0.796 -5.221 0.820 1.00 0.00 C ATOM 902 CD2 LEU A 88 -2.462 -3.927 -0.535 1.00 0.00 C ATOM 0 H LEU A 88 -4.848 -3.294 2.716 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.618 -5.456 1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -2.977 -2.837 2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -1.860 -3.877 2.913 1.00 0.00 H new ATOM 0 HG LEU A 88 -1.069 -3.107 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -0.232 -5.298 -0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -0.104 -5.128 1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -1.405 -6.116 0.950 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -1.774 -4.062 -1.370 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -3.217 -4.712 -0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -2.947 -2.955 -0.618 1.00 0.00 H new ATOM 914 N ALA A 89 -3.620 -5.536 4.545 1.00 0.00 N ATOM 915 CA ALA A 89 -3.527 -6.442 5.683 1.00 0.00 C ATOM 916 C ALA A 89 -4.510 -7.608 5.574 1.00 0.00 C ATOM 917 O ALA A 89 -4.295 -8.647 6.188 1.00 0.00 O ATOM 918 CB ALA A 89 -3.728 -5.670 6.980 1.00 0.00 C ATOM 0 H ALA A 89 -3.914 -4.592 4.796 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.528 -6.878 5.683 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.657 -6.354 7.825 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -2.960 -4.902 7.069 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.712 -5.200 6.975 1.00 0.00 H new ATOM 924 N GLU A 90 -5.579 -7.446 4.796 1.00 0.00 N ATOM 925 CA GLU A 90 -6.541 -8.487 4.465 1.00 0.00 C ATOM 926 C GLU A 90 -5.975 -9.475 3.423 1.00 0.00 C ATOM 927 O GLU A 90 -6.361 -10.641 3.380 1.00 0.00 O ATOM 928 CB GLU A 90 -7.795 -7.767 3.948 1.00 0.00 C ATOM 929 CG GLU A 90 -9.028 -8.658 3.747 1.00 0.00 C ATOM 930 CD GLU A 90 -10.015 -8.018 2.775 1.00 0.00 C ATOM 931 OE1 GLU A 90 -10.165 -6.780 2.845 1.00 0.00 O ATOM 932 OE2 GLU A 90 -10.591 -8.780 1.970 1.00 0.00 O ATOM 0 H GLU A 90 -5.804 -6.550 4.364 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.776 -9.093 5.340 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.052 -6.972 4.648 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.554 -7.289 2.998 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -8.719 -9.632 3.368 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -9.517 -8.830 4.706 1.00 0.00 H new ATOM 939 N LYS A 91 -5.038 -9.035 2.579 1.00 0.00 N ATOM 940 CA LYS A 91 -4.840 -9.538 1.214 1.00 0.00 C ATOM 941 C LYS A 91 -4.282 -10.974 1.100 1.00 0.00 C ATOM 942 O LYS A 91 -4.208 -11.536 0.011 1.00 0.00 O ATOM 943 CB LYS A 91 -3.899 -8.527 0.541 1.00 0.00 C ATOM 944 CG LYS A 91 -4.057 -8.332 -0.965 1.00 0.00 C ATOM 945 CD LYS A 91 -3.491 -9.479 -1.816 1.00 0.00 C ATOM 946 CE LYS A 91 -2.573 -8.883 -2.877 1.00 0.00 C ATOM 947 NZ LYS A 91 -2.371 -9.749 -4.060 1.00 0.00 N ATOM 0 H LYS A 91 -4.378 -8.300 2.831 1.00 0.00 H new ATOM 0 HA LYS A 91 -5.813 -9.620 0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -4.038 -7.560 1.025 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.872 -8.837 0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.116 -8.214 -1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -3.563 -7.404 -1.253 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -2.941 -10.181 -1.189 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.300 -10.038 -2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -2.987 -7.929 -3.205 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -1.604 -8.672 -2.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -2.185 -9.158 -4.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -1.560 -10.379 -3.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -3.225 -10.319 -4.223 1.00 0.00 H new ATOM 961 N LYS A 92 -3.844 -11.551 2.209 1.00 0.00 N ATOM 962 CA LYS A 92 -2.422 -11.757 2.471 1.00 0.00 C ATOM 963 C LYS A 92 -2.069 -13.226 2.748 1.00 0.00 C ATOM 964 O LYS A 92 -2.976 -13.977 3.173 1.00 0.00 O ATOM 965 CB LYS A 92 -2.093 -10.854 3.642 1.00 0.00 C ATOM 966 CG LYS A 92 -3.023 -11.178 4.835 1.00 0.00 C ATOM 967 CD LYS A 92 -2.386 -10.989 6.209 1.00 0.00 C ATOM 968 CE LYS A 92 -3.347 -11.470 7.303 1.00 0.00 C ATOM 969 NZ LYS A 92 -2.721 -11.397 8.637 1.00 0.00 N ATOM 970 OXT LYS A 92 -0.874 -13.557 2.585 1.00 0.00 O ATOM 0 H LYS A 92 -4.458 -11.889 2.950 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.825 -11.508 1.594 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -1.052 -10.988 3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -2.210 -9.810 3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -3.909 -10.546 4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -3.361 -12.210 4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.450 -11.545 6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.142 -9.938 6.364 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.251 -10.861 7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -3.651 -12.496 7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -3.396 -11.729 9.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -1.872 -11.998 8.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -2.453 -10.413 8.842 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.394 1.837 -1.978 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.876 0.335 -0.196 1.00 0.00 C HETATM 987 CHB HEC A 93 3.021 0.431 0.086 1.00 0.00 C HETATM 988 CHC HEC A 93 3.051 3.751 -3.547 1.00 0.00 C HETATM 989 CHD HEC A 93 7.808 2.972 -4.269 1.00 0.00 C HETATM 990 NA HEC A 93 5.440 0.655 -0.308 1.00 0.00 N HETATM 991 C1A HEC A 93 6.572 0.181 0.233 1.00 0.00 C HETATM 992 C2A HEC A 93 6.227 -0.624 1.368 1.00 0.00 C HETATM 993 C3A HEC A 93 4.853 -0.659 1.445 1.00 0.00 C HETATM 994 C4A HEC A 93 4.358 0.177 0.370 1.00 0.00 C HETATM 995 CMA HEC A 93 4.022 -1.412 2.456 1.00 0.00 C HETATM 996 CAA HEC A 93 7.255 -1.332 2.210 1.00 0.00 C HETATM 997 CBA HEC A 93 7.932 -2.475 1.466 1.00 0.00 C HETATM 998 CGA HEC A 93 9.278 -2.800 2.096 1.00 0.00 C HETATM 999 O1A HEC A 93 9.472 -3.985 2.437 1.00 0.00 O HETATM 1000 O2A HEC A 93 10.075 -1.850 2.256 1.00 0.00 O HETATM 1001 NB HEC A 93 3.418 2.031 -1.788 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.643 1.336 -0.906 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.279 1.669 -1.190 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.292 2.722 -2.080 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.652 2.879 -2.530 1.00 0.00 C HETATM 1006 CMB HEC A 93 0.104 0.868 -0.697 1.00 0.00 C HETATM 1007 CAB HEC A 93 0.095 3.463 -2.614 1.00 0.00 C HETATM 1008 CBB HEC A 93 -0.769 4.119 -1.532 1.00 0.00 C HETATM 1009 NC HEC A 93 5.437 3.175 -3.593 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.347 3.833 -4.033 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.730 4.624 -5.178 1.00 0.00 C HETATM 1012 C3C HEC A 93 6.074 4.404 -5.400 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.513 3.471 -4.383 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.766 5.408 -6.035 1.00 0.00 C HETATM 1015 CAC HEC A 93 6.911 4.933 -6.555 1.00 0.00 C HETATM 1016 CBC HEC A 93 7.011 6.460 -6.641 1.00 0.00 C HETATM 1017 ND HEC A 93 7.472 1.668 -2.198 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.216 2.154 -3.222 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.564 1.668 -3.051 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.614 1.037 -1.823 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.256 0.990 -1.343 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.639 1.761 -4.104 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.799 0.433 -1.082 1.00 0.00 C HETATM 1024 CBD HEC A 93 12.060 1.294 -0.931 1.00 0.00 C HETATM 1025 CGD HEC A 93 12.973 1.337 -2.138 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.241 0.250 -2.693 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.398 2.466 -2.462 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.322 1.221 -4.996 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.813 2.807 -4.355 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.561 1.322 -3.723 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 3.034 4.729 -6.474 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.252 6.148 -5.421 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.314 5.914 -6.830 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.172 -0.151 -1.079 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 0.109 0.848 0.393 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.821 1.326 -1.047 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.239 -2.478 2.384 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.263 -1.060 3.459 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 2.964 -1.242 2.256 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.756 2.313 -0.692 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.631 0.924 -0.079 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 6.014 6.884 -6.761 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.463 6.847 -5.728 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 7.628 6.737 -7.496 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.143 3.354 -0.852 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.170 4.839 -0.974 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.610 4.632 -1.999 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.293 -3.358 1.485 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 8.070 -2.204 0.419 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.463 0.153 -0.084 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 11.081 -0.487 -1.594 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 8.010 -0.616 2.534 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.778 -1.721 3.110 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.536 3.235 -5.037 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.298 4.406 -3.984 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.249 -0.090 0.652 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.664 -0.096 0.422 1.00 0.00 H new HETATM 0 H2D HEC A 93 13.992 2.382 -3.237 1.00 0.00 H new HETATM 0 H2A HEC A 93 10.984 -2.147 2.043 1.00 0.00 H new