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= 1.95 K(o=2.8,f=-6.4!) USER MOD Set 1.2: A 93 HEC O2A : rot -130:sc= 0.865 USER MOD Single : A 29 GLN : amide:sc= 0.911 K(o=0.91,f=-0.33) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -148:sc= 1.13 (180deg=1.03) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.18 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= 1.18 (180deg=0.777) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.0615 X(o=-0.061,f=-0.38) USER MOD Single : A 71 MET CE :methyl 177:sc= -0.17 (180deg=-0.217) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 151:sc= -0.0109 (180deg=-0.644) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 HEC O2D : rot 179:sc= -0.236 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 22 -13.478 4.726 0.612 1.00 0.00 N ATOM 2 CA VAL A 22 -12.645 4.916 -0.569 1.00 0.00 C ATOM 3 C VAL A 22 -12.107 3.534 -0.869 1.00 0.00 C ATOM 4 O VAL A 22 -11.629 2.857 0.037 1.00 0.00 O ATOM 5 CB VAL A 22 -11.514 5.944 -0.395 1.00 0.00 C ATOM 6 CG1 VAL A 22 -10.898 6.239 -1.770 1.00 0.00 C ATOM 7 CG2 VAL A 22 -12.027 7.257 0.207 1.00 0.00 C ATOM 0 HA VAL A 22 -13.230 5.339 -1.386 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.774 5.523 0.286 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.094 6.967 -1.660 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.498 5.318 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.664 6.641 -2.433 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.198 7.957 0.314 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -12.783 7.688 -0.450 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -12.465 7.062 1.186 1.00 0.00 H new ATOM 19 N ASP A 23 -12.304 3.112 -2.100 1.00 0.00 N ATOM 20 CA ASP A 23 -12.215 1.741 -2.543 1.00 0.00 C ATOM 21 C ASP A 23 -10.746 1.346 -2.498 1.00 0.00 C ATOM 22 O ASP A 23 -9.941 1.754 -3.334 1.00 0.00 O ATOM 23 CB ASP A 23 -12.800 1.668 -3.961 1.00 0.00 C ATOM 24 CG ASP A 23 -14.250 2.139 -4.024 1.00 0.00 C ATOM 25 OD1 ASP A 23 -14.510 3.232 -3.462 1.00 0.00 O ATOM 26 OD2 ASP A 23 -15.063 1.410 -4.628 1.00 0.00 O ATOM 0 H ASP A 23 -12.543 3.752 -2.857 1.00 0.00 H new ATOM 0 HA ASP A 23 -12.776 1.051 -1.913 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.195 2.278 -4.631 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.740 0.641 -4.322 1.00 0.00 H new ATOM 31 N ALA A 24 -10.392 0.608 -1.447 1.00 0.00 N ATOM 32 CA ALA A 24 -9.018 0.370 -1.055 1.00 0.00 C ATOM 33 C ALA A 24 -8.172 -0.143 -2.213 1.00 0.00 C ATOM 34 O ALA A 24 -7.104 0.398 -2.505 1.00 0.00 O ATOM 35 CB ALA A 24 -8.994 -0.624 0.092 1.00 0.00 C ATOM 0 H ALA A 24 -11.071 0.153 -0.837 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.585 1.319 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.963 -0.808 0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.551 -0.219 0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.451 -1.560 -0.228 1.00 0.00 H new ATOM 41 N GLU A 25 -8.659 -1.190 -2.884 1.00 0.00 N ATOM 42 CA GLU A 25 -7.947 -1.700 -4.033 1.00 0.00 C ATOM 43 C GLU A 25 -7.833 -0.602 -5.083 1.00 0.00 C ATOM 44 O GLU A 25 -6.758 -0.443 -5.629 1.00 0.00 O ATOM 45 CB GLU A 25 -8.549 -3.002 -4.569 1.00 0.00 C ATOM 46 CG GLU A 25 -9.662 -2.788 -5.593 1.00 0.00 C ATOM 47 CD GLU A 25 -10.242 -4.131 -6.008 1.00 0.00 C ATOM 48 OE1 GLU A 25 -9.620 -4.758 -6.891 1.00 0.00 O ATOM 49 OE2 GLU A 25 -11.263 -4.515 -5.401 1.00 0.00 O ATOM 0 H GLU A 25 -9.521 -1.683 -2.651 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.938 -1.978 -3.729 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.758 -3.597 -5.025 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.942 -3.581 -3.734 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.444 -2.159 -5.168 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.271 -2.265 -6.466 1.00 0.00 H new ATOM 56 N ALA A 26 -8.887 0.183 -5.347 1.00 0.00 N ATOM 57 CA ALA A 26 -8.854 1.238 -6.355 1.00 0.00 C ATOM 58 C ALA A 26 -7.746 2.243 -6.060 1.00 0.00 C ATOM 59 O ALA A 26 -7.009 2.613 -6.970 1.00 0.00 O ATOM 60 CB ALA A 26 -10.196 1.957 -6.480 1.00 0.00 C ATOM 0 H ALA A 26 -9.782 0.100 -4.866 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.647 0.754 -7.309 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.123 2.733 -7.242 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.967 1.241 -6.764 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.456 2.410 -5.524 1.00 0.00 H new ATOM 66 N VAL A 27 -7.607 2.666 -4.795 1.00 0.00 N ATOM 67 CA VAL A 27 -6.439 3.435 -4.373 1.00 0.00 C ATOM 68 C VAL A 27 -5.206 2.704 -4.871 1.00 0.00 C ATOM 69 O VAL A 27 -4.449 3.254 -5.662 1.00 0.00 O ATOM 70 CB VAL A 27 -6.383 3.655 -2.847 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.167 4.514 -2.468 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.650 4.340 -2.323 1.00 0.00 C ATOM 0 H VAL A 27 -8.286 2.488 -4.055 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.496 4.435 -4.803 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.301 2.669 -2.390 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.145 4.658 -1.388 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.253 4.011 -2.786 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.238 5.483 -2.962 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.570 4.476 -1.245 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.764 5.311 -2.804 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.518 3.720 -2.547 1.00 0.00 H new ATOM 82 N VAL A 28 -4.981 1.464 -4.452 1.00 0.00 N ATOM 83 CA VAL A 28 -3.685 0.874 -4.707 1.00 0.00 C ATOM 84 C VAL A 28 -3.409 0.675 -6.206 1.00 0.00 C ATOM 85 O VAL A 28 -2.354 1.067 -6.720 1.00 0.00 O ATOM 86 CB VAL A 28 -3.520 -0.310 -3.753 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.212 -1.050 -3.985 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.570 0.259 -2.325 1.00 0.00 C ATOM 0 H VAL A 28 -5.650 0.874 -3.956 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.860 1.546 -4.470 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.315 -1.036 -3.921 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.136 -1.883 -3.286 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.185 -1.430 -5.006 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.376 -0.368 -3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.456 -0.552 -1.606 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.762 0.978 -2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.527 0.755 -2.164 1.00 0.00 H new ATOM 98 N GLN A 29 -4.444 0.207 -6.898 1.00 0.00 N ATOM 99 CA GLN A 29 -4.642 0.080 -8.332 1.00 0.00 C ATOM 100 C GLN A 29 -4.582 1.413 -9.091 1.00 0.00 C ATOM 101 O GLN A 29 -4.726 1.403 -10.311 1.00 0.00 O ATOM 102 CB GLN A 29 -5.974 -0.665 -8.569 1.00 0.00 C ATOM 103 CG GLN A 29 -5.917 -2.129 -8.102 1.00 0.00 C ATOM 104 CD GLN A 29 -4.894 -2.934 -8.898 1.00 0.00 C ATOM 105 OE1 GLN A 29 -4.807 -2.811 -10.116 1.00 0.00 O ATOM 106 NE2 GLN A 29 -4.080 -3.730 -8.216 1.00 0.00 N ATOM 0 H GLN A 29 -5.265 -0.134 -6.399 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.810 -0.493 -8.742 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.775 -0.149 -8.040 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.221 -0.634 -9.630 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.663 -2.164 -7.043 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.902 -2.584 -8.209 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.176 -3.812 -7.204 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.358 -4.260 -8.704 1.00 0.00 H new ATOM 115 N GLN A 30 -4.345 2.552 -8.427 1.00 0.00 N ATOM 116 CA GLN A 30 -4.075 3.814 -9.119 1.00 0.00 C ATOM 117 C GLN A 30 -2.960 4.671 -8.501 1.00 0.00 C ATOM 118 O GLN A 30 -2.429 5.546 -9.180 1.00 0.00 O ATOM 119 CB GLN A 30 -5.381 4.606 -9.284 1.00 0.00 C ATOM 120 CG GLN A 30 -5.595 4.940 -10.765 1.00 0.00 C ATOM 121 CD GLN A 30 -6.906 5.679 -10.995 1.00 0.00 C ATOM 122 OE1 GLN A 30 -7.880 5.107 -11.470 1.00 0.00 O ATOM 123 NE2 GLN A 30 -6.942 6.967 -10.668 1.00 0.00 N ATOM 0 H GLN A 30 -4.335 2.623 -7.410 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.681 3.544 -10.099 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.222 4.024 -8.907 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.339 5.523 -8.696 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.766 5.551 -11.123 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.589 4.020 -11.349 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.115 7.417 -10.274 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.796 7.506 -10.811 1.00 0.00 H new ATOM 132 N LYS A 31 -2.612 4.458 -7.230 1.00 0.00 N ATOM 133 CA LYS A 31 -1.678 5.277 -6.472 1.00 0.00 C ATOM 134 C LYS A 31 -0.343 4.545 -6.277 1.00 0.00 C ATOM 135 O LYS A 31 0.676 5.202 -6.071 1.00 0.00 O ATOM 136 CB LYS A 31 -2.326 5.657 -5.121 1.00 0.00 C ATOM 137 CG LYS A 31 -2.560 7.163 -4.947 1.00 0.00 C ATOM 138 CD LYS A 31 -3.893 7.589 -5.570 1.00 0.00 C ATOM 139 CE LYS A 31 -4.132 9.090 -5.330 1.00 0.00 C ATOM 140 NZ LYS A 31 -5.543 9.380 -5.009 1.00 0.00 N ATOM 0 H LYS A 31 -2.989 3.682 -6.686 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.458 6.190 -7.024 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.280 5.138 -5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.689 5.302 -4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.553 7.415 -3.887 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.744 7.717 -5.411 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.887 7.380 -6.640 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.708 7.009 -5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.496 9.432 -4.513 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.839 9.650 -6.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.795 10.321 -5.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.154 8.663 -5.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.676 9.360 -3.978 1.00 0.00 H new ATOM 154 N CYS A 32 -0.338 3.205 -6.311 1.00 0.00 N ATOM 155 CA CYS A 32 0.813 2.402 -5.905 1.00 0.00 C ATOM 156 C CYS A 32 1.343 1.551 -7.056 1.00 0.00 C ATOM 157 O CYS A 32 2.561 1.450 -7.241 1.00 0.00 O ATOM 158 CB CYS A 32 0.423 1.500 -4.738 1.00 0.00 C ATOM 159 SG CYS A 32 -0.752 2.283 -3.584 1.00 0.00 S ATOM 0 H CYS A 32 -1.136 2.651 -6.622 1.00 0.00 H new ATOM 0 HA CYS A 32 1.606 3.085 -5.601 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.018 0.583 -5.128 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.322 1.214 -4.192 1.00 0.00 H new ATOM 164 N ILE A 33 0.433 0.960 -7.846 1.00 0.00 N ATOM 165 CA ILE A 33 0.801 0.166 -9.017 1.00 0.00 C ATOM 166 C ILE A 33 1.798 0.909 -9.908 1.00 0.00 C ATOM 167 O ILE A 33 2.633 0.276 -10.548 1.00 0.00 O ATOM 168 CB ILE A 33 -0.429 -0.262 -9.832 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.275 0.928 -10.322 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.272 -1.269 -9.044 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.127 0.548 -11.536 1.00 0.00 C ATOM 0 H ILE A 33 -0.573 1.022 -7.688 1.00 0.00 H new ATOM 0 HA ILE A 33 1.283 -0.737 -8.642 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.058 -0.750 -10.733 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.922 1.272 -9.515 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.620 1.759 -10.582 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.139 -1.561 -9.637 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.671 -2.151 -8.821 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.607 -0.813 -8.112 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.711 1.411 -11.855 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.477 0.228 -12.351 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.800 -0.266 -11.268 1.00 0.00 H new ATOM 183 N SER A 34 1.713 2.245 -9.904 1.00 0.00 N ATOM 184 CA SER A 34 2.648 3.169 -10.526 1.00 0.00 C ATOM 185 C SER A 34 4.093 2.668 -10.420 1.00 0.00 C ATOM 186 O SER A 34 4.826 2.730 -11.405 1.00 0.00 O ATOM 187 CB SER A 34 2.478 4.552 -9.876 1.00 0.00 C ATOM 188 OG SER A 34 3.139 5.557 -10.617 1.00 0.00 O ATOM 0 H SER A 34 0.945 2.729 -9.439 1.00 0.00 H new ATOM 0 HA SER A 34 2.429 3.242 -11.591 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.417 4.792 -9.801 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.872 4.529 -8.860 1.00 0.00 H new ATOM 0 HG SER A 34 3.011 6.424 -10.179 1.00 0.00 H new ATOM 194 N CYS A 35 4.486 2.159 -9.242 1.00 0.00 N ATOM 195 CA CYS A 35 5.809 1.587 -9.023 1.00 0.00 C ATOM 196 C CYS A 35 5.713 0.096 -8.703 1.00 0.00 C ATOM 197 O CYS A 35 6.478 -0.699 -9.242 1.00 0.00 O ATOM 198 CB CYS A 35 6.571 2.350 -7.933 1.00 0.00 C ATOM 199 SG CYS A 35 6.278 4.135 -8.105 1.00 0.00 S ATOM 0 H CYS A 35 3.888 2.136 -8.416 1.00 0.00 H new ATOM 0 HA CYS A 35 6.377 1.690 -9.947 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.248 2.013 -6.948 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.638 2.139 -8.008 1.00 0.00 H new ATOM 204 N HIS A 36 4.786 -0.304 -7.831 1.00 0.00 N ATOM 205 CA HIS A 36 4.698 -1.691 -7.389 1.00 0.00 C ATOM 206 C HIS A 36 4.229 -2.647 -8.498 1.00 0.00 C ATOM 207 O HIS A 36 4.457 -3.854 -8.392 1.00 0.00 O ATOM 208 CB HIS A 36 3.849 -1.763 -6.116 1.00 0.00 C ATOM 209 CG HIS A 36 4.550 -1.201 -4.899 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.439 -1.889 -4.099 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.412 0.061 -4.377 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.811 -1.056 -3.111 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.223 0.145 -3.237 1.00 0.00 N ATOM 0 H HIS A 36 4.087 0.315 -7.419 1.00 0.00 H new ATOM 0 HA HIS A 36 5.700 -2.045 -7.146 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.919 -1.217 -6.276 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.580 -2.802 -5.925 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.755 -2.850 -4.232 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.789 0.849 -4.774 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.495 -1.319 -2.318 1.00 0.00 H new ATOM 221 N GLY A 37 3.639 -2.132 -9.580 1.00 0.00 N ATOM 222 CA GLY A 37 3.148 -2.929 -10.697 1.00 0.00 C ATOM 223 C GLY A 37 1.711 -3.378 -10.439 1.00 0.00 C ATOM 224 O GLY A 37 1.301 -3.470 -9.287 1.00 0.00 O ATOM 0 H GLY A 37 3.489 -1.131 -9.702 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.194 -2.345 -11.616 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.788 -3.800 -10.840 1.00 0.00 H new ATOM 228 N GLY A 38 0.946 -3.644 -11.507 1.00 0.00 N ATOM 229 CA GLY A 38 -0.486 -3.941 -11.470 1.00 0.00 C ATOM 230 C GLY A 38 -0.904 -4.861 -10.319 1.00 0.00 C ATOM 231 O GLY A 38 -1.702 -4.476 -9.466 1.00 0.00 O ATOM 0 H GLY A 38 1.325 -3.658 -12.454 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -1.038 -3.005 -11.392 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.775 -4.403 -12.414 1.00 0.00 H new ATOM 235 N ASP A 39 -0.358 -6.078 -10.283 1.00 0.00 N ATOM 236 CA ASP A 39 -0.693 -7.072 -9.266 1.00 0.00 C ATOM 237 C ASP A 39 0.014 -6.813 -7.930 1.00 0.00 C ATOM 238 O ASP A 39 -0.216 -7.546 -6.968 1.00 0.00 O ATOM 239 CB ASP A 39 -0.351 -8.470 -9.794 1.00 0.00 C ATOM 240 CG ASP A 39 -1.286 -8.886 -10.916 1.00 0.00 C ATOM 241 OD1 ASP A 39 -2.377 -9.393 -10.583 1.00 0.00 O ATOM 242 OD2 ASP A 39 -0.887 -8.672 -12.080 1.00 0.00 O ATOM 0 H ASP A 39 0.331 -6.401 -10.962 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.762 -6.999 -9.068 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.678 -8.483 -10.153 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.413 -9.193 -8.980 1.00 0.00 H new ATOM 247 N LEU A 40 0.878 -5.791 -7.862 1.00 0.00 N ATOM 248 CA LEU A 40 1.634 -5.395 -6.673 1.00 0.00 C ATOM 249 C LEU A 40 2.676 -6.456 -6.322 1.00 0.00 C ATOM 250 O LEU A 40 3.140 -6.559 -5.183 1.00 0.00 O ATOM 251 CB LEU A 40 0.675 -5.023 -5.541 1.00 0.00 C ATOM 252 CG LEU A 40 -0.302 -3.942 -6.049 1.00 0.00 C ATOM 253 CD1 LEU A 40 -1.735 -4.316 -5.677 1.00 0.00 C ATOM 254 CD2 LEU A 40 0.105 -2.577 -5.509 1.00 0.00 C ATOM 0 H LEU A 40 1.075 -5.196 -8.667 1.00 0.00 H new ATOM 0 HA LEU A 40 2.212 -4.492 -6.870 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.124 -5.903 -5.209 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.233 -4.653 -4.681 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.257 -3.884 -7.137 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.417 -3.547 -6.040 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.991 -5.273 -6.132 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.821 -4.395 -4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.590 -1.820 -5.872 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.084 -2.596 -4.419 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.113 -2.337 -5.848 1.00 0.00 H new ATOM 266 N THR A 41 3.072 -7.191 -7.363 1.00 0.00 N ATOM 267 CA THR A 41 4.080 -8.225 -7.416 1.00 0.00 C ATOM 268 C THR A 41 5.488 -7.626 -7.460 1.00 0.00 C ATOM 269 O THR A 41 6.457 -8.367 -7.330 1.00 0.00 O ATOM 270 CB THR A 41 3.781 -9.044 -8.681 1.00 0.00 C ATOM 271 OG1 THR A 41 3.348 -8.158 -9.704 1.00 0.00 O ATOM 272 CG2 THR A 41 2.654 -10.044 -8.406 1.00 0.00 C ATOM 0 H THR A 41 2.644 -7.054 -8.279 1.00 0.00 H new ATOM 0 HA THR A 41 4.050 -8.852 -6.525 1.00 0.00 H new ATOM 0 HB THR A 41 4.681 -9.580 -8.982 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.155 -8.668 -10.518 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.450 -10.619 -9.309 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.955 -10.720 -7.605 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.754 -9.505 -8.108 1.00 0.00 H new ATOM 280 N GLY A 42 5.613 -6.301 -7.601 1.00 0.00 N ATOM 281 CA GLY A 42 6.850 -5.593 -7.337 1.00 0.00 C ATOM 282 C GLY A 42 7.639 -5.316 -8.613 1.00 0.00 C ATOM 283 O GLY A 42 8.624 -5.994 -8.895 1.00 0.00 O ATOM 0 H GLY A 42 4.849 -5.696 -7.903 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.627 -4.650 -6.838 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.463 -6.179 -6.653 1.00 0.00 H new ATOM 287 N ALA A 43 7.207 -4.314 -9.386 1.00 0.00 N ATOM 288 CA ALA A 43 7.893 -3.908 -10.610 1.00 0.00 C ATOM 289 C ALA A 43 9.110 -3.016 -10.308 1.00 0.00 C ATOM 290 O ALA A 43 10.244 -3.484 -10.315 1.00 0.00 O ATOM 291 CB ALA A 43 6.889 -3.256 -11.569 1.00 0.00 C ATOM 0 H ALA A 43 6.373 -3.765 -9.178 1.00 0.00 H new ATOM 0 HA ALA A 43 8.298 -4.790 -11.106 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.402 -2.953 -12.482 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.103 -3.970 -11.814 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.448 -2.380 -11.093 1.00 0.00 H new ATOM 297 N SER A 44 8.881 -1.724 -10.056 1.00 0.00 N ATOM 298 CA SER A 44 9.889 -0.726 -9.685 1.00 0.00 C ATOM 299 C SER A 44 10.045 -0.602 -8.162 1.00 0.00 C ATOM 300 O SER A 44 10.786 0.254 -7.684 1.00 0.00 O ATOM 301 CB SER A 44 9.524 0.630 -10.304 1.00 0.00 C ATOM 302 OG SER A 44 9.933 0.674 -11.657 1.00 0.00 O ATOM 0 H SER A 44 7.943 -1.326 -10.108 1.00 0.00 H new ATOM 0 HA SER A 44 10.851 -1.057 -10.076 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.448 0.791 -10.236 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.003 1.434 -9.745 1.00 0.00 H new ATOM 0 HG SER A 44 9.694 1.543 -12.043 1.00 0.00 H new ATOM 308 N ALA A 45 9.315 -1.411 -7.397 1.00 0.00 N ATOM 309 CA ALA A 45 9.300 -1.425 -5.945 1.00 0.00 C ATOM 310 C ALA A 45 9.124 -2.891 -5.547 1.00 0.00 C ATOM 311 O ALA A 45 8.737 -3.677 -6.408 1.00 0.00 O ATOM 312 CB ALA A 45 8.133 -0.547 -5.497 1.00 0.00 C ATOM 0 H ALA A 45 8.688 -2.108 -7.799 1.00 0.00 H new ATOM 0 HA ALA A 45 10.205 -1.035 -5.480 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.087 -0.531 -4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.277 0.467 -5.869 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.201 -0.950 -5.894 1.00 0.00 H new ATOM 318 N PRO A 46 9.418 -3.302 -4.305 1.00 0.00 N ATOM 319 CA PRO A 46 9.258 -4.689 -3.899 1.00 0.00 C ATOM 320 C PRO A 46 7.788 -5.115 -3.934 1.00 0.00 C ATOM 321 O PRO A 46 6.875 -4.283 -3.960 1.00 0.00 O ATOM 322 CB PRO A 46 9.853 -4.783 -2.490 1.00 0.00 C ATOM 323 CG PRO A 46 9.723 -3.356 -1.962 1.00 0.00 C ATOM 324 CD PRO A 46 9.948 -2.508 -3.214 1.00 0.00 C ATOM 0 HA PRO A 46 9.769 -5.368 -4.582 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.308 -5.494 -1.869 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.892 -5.111 -2.513 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.742 -3.175 -1.522 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.462 -3.142 -1.190 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.435 -1.549 -3.139 1.00 0.00 H new ATOM 0 HD3 PRO A 46 11.007 -2.293 -3.360 1.00 0.00 H new ATOM 332 N ALA A 47 7.572 -6.433 -3.941 1.00 0.00 N ATOM 333 CA ALA A 47 6.248 -7.026 -3.948 1.00 0.00 C ATOM 334 C ALA A 47 5.536 -6.670 -2.650 1.00 0.00 C ATOM 335 O ALA A 47 5.967 -7.111 -1.586 1.00 0.00 O ATOM 336 CB ALA A 47 6.366 -8.548 -4.090 1.00 0.00 C ATOM 0 H ALA A 47 8.326 -7.120 -3.942 1.00 0.00 H new ATOM 0 HA ALA A 47 5.673 -6.640 -4.790 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.370 -8.991 -4.095 1.00 0.00 H new ATOM 0 HB2 ALA A 47 6.875 -8.788 -5.024 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.937 -8.948 -3.252 1.00 0.00 H new ATOM 342 N ILE A 48 4.447 -5.897 -2.729 1.00 0.00 N ATOM 343 CA ILE A 48 3.613 -5.628 -1.563 1.00 0.00 C ATOM 344 C ILE A 48 2.313 -6.405 -1.596 1.00 0.00 C ATOM 345 O ILE A 48 1.560 -6.340 -0.633 1.00 0.00 O ATOM 346 CB ILE A 48 3.430 -4.135 -1.250 1.00 0.00 C ATOM 347 CG1 ILE A 48 2.905 -3.221 -2.362 1.00 0.00 C ATOM 348 CG2 ILE A 48 4.754 -3.555 -0.814 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.404 -3.036 -2.216 1.00 0.00 C ATOM 0 H ILE A 48 4.127 -5.450 -3.588 1.00 0.00 H new ATOM 0 HA ILE A 48 4.174 -6.008 -0.709 1.00 0.00 H new ATOM 0 HB ILE A 48 2.652 -4.146 -0.487 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.405 -2.254 -2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.134 -3.652 -3.337 1.00 0.00 H new ATOM 0 HG21 ILE A 48 4.631 -2.495 -0.590 1.00 0.00 H new ATOM 0 HG22 ILE A 48 5.104 -4.076 0.077 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.485 -3.675 -1.614 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.039 -2.385 -3.010 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.910 -4.005 -2.285 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.185 -2.585 -1.248 1.00 0.00 H new ATOM 361 N ASP A 49 2.069 -7.223 -2.621 1.00 0.00 N ATOM 362 CA ASP A 49 0.940 -8.140 -2.581 1.00 0.00 C ATOM 363 C ASP A 49 0.921 -8.966 -1.272 1.00 0.00 C ATOM 364 O ASP A 49 -0.140 -9.185 -0.693 1.00 0.00 O ATOM 365 CB ASP A 49 0.874 -8.967 -3.880 1.00 0.00 C ATOM 366 CG ASP A 49 1.198 -10.436 -3.691 1.00 0.00 C ATOM 367 OD1 ASP A 49 2.399 -10.764 -3.658 1.00 0.00 O ATOM 368 OD2 ASP A 49 0.235 -11.227 -3.561 1.00 0.00 O ATOM 0 H ASP A 49 2.629 -7.267 -3.472 1.00 0.00 H new ATOM 0 HA ASP A 49 0.010 -7.572 -2.549 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -0.125 -8.877 -4.306 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.568 -8.542 -4.605 1.00 0.00 H new ATOM 373 N LYS A 50 2.089 -9.362 -0.752 1.00 0.00 N ATOM 374 CA LYS A 50 2.222 -10.101 0.511 1.00 0.00 C ATOM 375 C LYS A 50 2.465 -9.187 1.709 1.00 0.00 C ATOM 376 O LYS A 50 2.694 -9.671 2.816 1.00 0.00 O ATOM 377 CB LYS A 50 3.297 -11.201 0.407 1.00 0.00 C ATOM 378 CG LYS A 50 2.660 -12.576 0.155 1.00 0.00 C ATOM 379 CD LYS A 50 1.995 -12.562 -1.220 1.00 0.00 C ATOM 380 CE LYS A 50 1.238 -13.835 -1.584 1.00 0.00 C ATOM 381 NZ LYS A 50 0.727 -13.712 -2.964 1.00 0.00 N ATOM 0 H LYS A 50 2.984 -9.175 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 50 1.263 -10.587 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.988 -10.963 -0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.881 -11.231 1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.418 -13.358 0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.925 -12.800 0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.303 -11.721 -1.263 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.761 -12.384 -1.975 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.895 -14.701 -1.502 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.413 -13.994 -0.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.028 -14.411 -3.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.348 -12.755 -3.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.501 -13.884 -3.637 1.00 0.00 H new ATOM 395 N ALA A 51 2.460 -7.869 1.524 1.00 0.00 N ATOM 396 CA ALA A 51 2.770 -6.966 2.611 1.00 0.00 C ATOM 397 C ALA A 51 1.860 -7.186 3.817 1.00 0.00 C ATOM 398 O ALA A 51 2.386 -7.144 4.918 1.00 0.00 O ATOM 399 CB ALA A 51 2.795 -5.521 2.142 1.00 0.00 C ATOM 0 H ALA A 51 2.246 -7.413 0.637 1.00 0.00 H new ATOM 0 HA ALA A 51 3.778 -7.198 2.954 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.031 -4.869 2.983 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.553 -5.403 1.368 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.819 -5.253 1.738 1.00 0.00 H new ATOM 405 N GLY A 52 0.557 -7.488 3.675 1.00 0.00 N ATOM 406 CA GLY A 52 -0.228 -7.863 4.843 1.00 0.00 C ATOM 407 C GLY A 52 0.297 -9.103 5.578 1.00 0.00 C ATOM 408 O GLY A 52 0.079 -9.251 6.778 1.00 0.00 O ATOM 0 H GLY A 52 0.048 -7.478 2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.249 -7.024 5.538 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.257 -8.046 4.533 1.00 0.00 H new ATOM 412 N ALA A 53 0.941 -10.036 4.868 1.00 0.00 N ATOM 413 CA ALA A 53 1.586 -11.181 5.502 1.00 0.00 C ATOM 414 C ALA A 53 2.851 -10.723 6.230 1.00 0.00 C ATOM 415 O ALA A 53 3.106 -11.129 7.361 1.00 0.00 O ATOM 416 CB ALA A 53 1.931 -12.264 4.471 1.00 0.00 C ATOM 0 H ALA A 53 1.027 -10.016 3.852 1.00 0.00 H new ATOM 0 HA ALA A 53 0.890 -11.613 6.221 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.410 -13.105 4.973 1.00 0.00 H new ATOM 0 HB2 ALA A 53 1.018 -12.606 3.983 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.610 -11.852 3.724 1.00 0.00 H new ATOM 422 N ASN A 54 3.658 -9.898 5.558 1.00 0.00 N ATOM 423 CA ASN A 54 4.981 -9.512 6.044 1.00 0.00 C ATOM 424 C ASN A 54 4.886 -8.511 7.197 1.00 0.00 C ATOM 425 O ASN A 54 5.707 -8.540 8.110 1.00 0.00 O ATOM 426 CB ASN A 54 5.806 -8.883 4.912 1.00 0.00 C ATOM 427 CG ASN A 54 6.024 -9.810 3.719 1.00 0.00 C ATOM 428 OD1 ASN A 54 5.946 -11.029 3.832 1.00 0.00 O ATOM 429 ND2 ASN A 54 6.304 -9.238 2.551 1.00 0.00 N ATOM 0 H ASN A 54 3.410 -9.480 4.661 1.00 0.00 H new ATOM 0 HA ASN A 54 5.469 -10.419 6.402 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.305 -7.978 4.570 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.776 -8.580 5.307 1.00 0.00 H new ATOM 0 HD21 ASN A 54 6.459 -9.815 1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.364 -8.222 2.482 1.00 0.00 H new ATOM 436 N TYR A 55 3.925 -7.591 7.110 1.00 0.00 N ATOM 437 CA TYR A 55 3.764 -6.427 7.966 1.00 0.00 C ATOM 438 C TYR A 55 2.276 -6.253 8.272 1.00 0.00 C ATOM 439 O TYR A 55 1.431 -6.771 7.547 1.00 0.00 O ATOM 440 CB TYR A 55 4.283 -5.175 7.239 1.00 0.00 C ATOM 441 CG TYR A 55 5.724 -5.203 6.763 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.755 -5.579 7.643 1.00 0.00 C ATOM 443 CD2 TYR A 55 6.050 -4.704 5.485 1.00 0.00 C ATOM 444 CE1 TYR A 55 8.098 -5.501 7.236 1.00 0.00 C ATOM 445 CE2 TYR A 55 7.394 -4.610 5.085 1.00 0.00 C ATOM 446 CZ TYR A 55 8.417 -5.002 5.962 1.00 0.00 C ATOM 447 OH TYR A 55 9.719 -4.891 5.579 1.00 0.00 O ATOM 0 H TYR A 55 3.198 -7.646 6.397 1.00 0.00 H new ATOM 0 HA TYR A 55 4.327 -6.563 8.889 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.644 -4.996 6.374 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.163 -4.322 7.906 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.514 -5.929 8.636 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.265 -4.393 4.812 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.884 -5.824 7.902 1.00 0.00 H new ATOM 0 HE2 TYR A 55 7.640 -4.236 4.102 1.00 0.00 H new ATOM 0 HH TYR A 55 9.763 -4.530 4.669 1.00 0.00 H new ATOM 457 N SER A 56 1.948 -5.513 9.330 1.00 0.00 N ATOM 458 CA SER A 56 0.564 -5.301 9.735 1.00 0.00 C ATOM 459 C SER A 56 0.019 -3.995 9.145 1.00 0.00 C ATOM 460 O SER A 56 0.772 -3.154 8.646 1.00 0.00 O ATOM 461 CB SER A 56 0.479 -5.331 11.265 1.00 0.00 C ATOM 462 OG SER A 56 0.846 -6.607 11.750 1.00 0.00 O ATOM 0 H SER A 56 2.632 -5.047 9.926 1.00 0.00 H new ATOM 0 HA SER A 56 -0.064 -6.102 9.344 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.136 -4.571 11.688 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.535 -5.090 11.585 1.00 0.00 H new ATOM 0 HG SER A 56 0.790 -6.614 12.728 1.00 0.00 H new ATOM 468 N GLU A 57 -1.304 -3.825 9.211 1.00 0.00 N ATOM 469 CA GLU A 57 -2.009 -2.640 8.755 1.00 0.00 C ATOM 470 C GLU A 57 -1.343 -1.370 9.298 1.00 0.00 C ATOM 471 O GLU A 57 -1.125 -0.432 8.541 1.00 0.00 O ATOM 472 CB GLU A 57 -3.514 -2.726 9.086 1.00 0.00 C ATOM 473 CG GLU A 57 -3.863 -3.228 10.499 1.00 0.00 C ATOM 474 CD GLU A 57 -4.061 -4.741 10.558 1.00 0.00 C ATOM 475 OE1 GLU A 57 -3.041 -5.452 10.428 1.00 0.00 O ATOM 476 OE2 GLU A 57 -5.228 -5.162 10.702 1.00 0.00 O ATOM 0 H GLU A 57 -1.927 -4.535 9.597 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.941 -2.587 7.668 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.953 -1.737 8.954 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.989 -3.385 8.359 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.067 -2.943 11.187 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.772 -2.734 10.841 1.00 0.00 H new ATOM 483 N GLU A 58 -0.980 -1.349 10.582 1.00 0.00 N ATOM 484 CA GLU A 58 -0.285 -0.239 11.225 1.00 0.00 C ATOM 485 C GLU A 58 0.974 0.184 10.444 1.00 0.00 C ATOM 486 O GLU A 58 1.099 1.339 10.035 1.00 0.00 O ATOM 487 CB GLU A 58 -0.002 -0.619 12.689 1.00 0.00 C ATOM 488 CG GLU A 58 0.882 -1.867 12.839 1.00 0.00 C ATOM 489 CD GLU A 58 0.599 -2.639 14.119 1.00 0.00 C ATOM 490 OE1 GLU A 58 0.656 -2.004 15.194 1.00 0.00 O ATOM 491 OE2 GLU A 58 0.318 -3.850 13.987 1.00 0.00 O ATOM 0 H GLU A 58 -1.167 -2.125 11.217 1.00 0.00 H new ATOM 0 HA GLU A 58 -0.919 0.647 11.220 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.482 0.221 13.187 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -0.949 -0.791 13.201 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.725 -2.523 11.982 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.930 -1.568 12.824 1.00 0.00 H new ATOM 498 N GLU A 59 1.885 -0.763 10.204 1.00 0.00 N ATOM 499 CA GLU A 59 3.126 -0.552 9.473 1.00 0.00 C ATOM 500 C GLU A 59 2.811 0.022 8.093 1.00 0.00 C ATOM 501 O GLU A 59 3.373 1.031 7.674 1.00 0.00 O ATOM 502 CB GLU A 59 3.849 -1.899 9.319 1.00 0.00 C ATOM 503 CG GLU A 59 4.380 -2.483 10.638 1.00 0.00 C ATOM 504 CD GLU A 59 5.801 -2.018 10.935 1.00 0.00 C ATOM 505 OE1 GLU A 59 6.009 -0.787 10.951 1.00 0.00 O ATOM 506 OE2 GLU A 59 6.659 -2.909 11.115 1.00 0.00 O ATOM 0 H GLU A 59 1.771 -1.724 10.525 1.00 0.00 H new ATOM 0 HA GLU A 59 3.763 0.147 10.016 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.165 -2.616 8.866 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.683 -1.774 8.628 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.723 -2.188 11.456 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.357 -3.572 10.588 1.00 0.00 H new ATOM 513 N ILE A 60 1.905 -0.643 7.375 1.00 0.00 N ATOM 514 CA ILE A 60 1.571 -0.300 5.999 1.00 0.00 C ATOM 515 C ILE A 60 1.012 1.123 5.960 1.00 0.00 C ATOM 516 O ILE A 60 1.471 1.959 5.183 1.00 0.00 O ATOM 517 CB ILE A 60 0.601 -1.350 5.423 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.325 -2.701 5.278 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.059 -0.902 4.058 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.366 -3.892 5.241 1.00 0.00 C ATOM 0 H ILE A 60 1.381 -1.439 7.738 1.00 0.00 H new ATOM 0 HA ILE A 60 2.459 -0.316 5.367 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.239 -1.458 6.109 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.920 -2.692 4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 60 2.019 -2.826 6.109 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.623 -1.659 3.671 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.473 0.043 4.170 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.888 -0.771 3.362 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.936 -4.815 5.138 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.211 -3.923 6.165 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -0.312 -3.787 4.394 1.00 0.00 H new ATOM 532 N LEU A 61 0.035 1.397 6.823 1.00 0.00 N ATOM 533 CA LEU A 61 -0.588 2.700 6.984 1.00 0.00 C ATOM 534 C LEU A 61 0.482 3.761 7.165 1.00 0.00 C ATOM 535 O LEU A 61 0.532 4.744 6.421 1.00 0.00 O ATOM 536 CB LEU A 61 -1.501 2.667 8.217 1.00 0.00 C ATOM 537 CG LEU A 61 -2.284 3.962 8.480 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.004 4.463 7.228 1.00 0.00 C ATOM 539 CD2 LEU A 61 -3.312 3.713 9.586 1.00 0.00 C ATOM 0 H LEU A 61 -0.354 0.691 7.448 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.176 2.939 6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.211 1.848 8.103 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.894 2.443 9.094 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.569 4.728 8.782 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.544 5.380 7.462 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.274 4.661 6.443 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.708 3.705 6.885 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.871 4.629 9.777 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -4.000 2.927 9.273 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.799 3.405 10.497 1.00 0.00 H new ATOM 551 N ASP A 62 1.341 3.543 8.164 1.00 0.00 N ATOM 552 CA ASP A 62 2.372 4.511 8.471 1.00 0.00 C ATOM 553 C ASP A 62 3.253 4.706 7.242 1.00 0.00 C ATOM 554 O ASP A 62 3.476 5.835 6.817 1.00 0.00 O ATOM 555 CB ASP A 62 3.172 4.095 9.704 1.00 0.00 C ATOM 556 CG ASP A 62 4.142 5.205 10.078 1.00 0.00 C ATOM 557 OD1 ASP A 62 3.658 6.231 10.611 1.00 0.00 O ATOM 558 OD2 ASP A 62 5.337 5.050 9.756 1.00 0.00 O ATOM 0 H ASP A 62 1.337 2.715 8.760 1.00 0.00 H new ATOM 0 HA ASP A 62 1.914 5.468 8.719 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.498 3.891 10.536 1.00 0.00 H new ATOM 0 HB3 ASP A 62 3.718 3.173 9.502 1.00 0.00 H new ATOM 563 N ILE A 63 3.667 3.614 6.597 1.00 0.00 N ATOM 564 CA ILE A 63 4.528 3.669 5.419 1.00 0.00 C ATOM 565 C ILE A 63 3.874 4.484 4.303 1.00 0.00 C ATOM 566 O ILE A 63 4.553 5.254 3.631 1.00 0.00 O ATOM 567 CB ILE A 63 4.921 2.241 4.976 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.287 1.871 5.577 1.00 0.00 C ATOM 569 CG2 ILE A 63 4.964 2.071 3.451 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.490 0.356 5.695 1.00 0.00 C ATOM 0 H ILE A 63 3.413 2.667 6.878 1.00 0.00 H new ATOM 0 HA ILE A 63 5.452 4.188 5.673 1.00 0.00 H new ATOM 0 HB ILE A 63 4.145 1.571 5.346 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.078 2.292 4.957 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.380 2.324 6.564 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.246 1.047 3.207 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.981 2.286 3.033 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.696 2.759 3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.471 0.153 6.125 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.717 -0.066 6.338 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.427 -0.098 4.706 1.00 0.00 H new ATOM 582 N ILE A 64 2.569 4.337 4.080 1.00 0.00 N ATOM 583 CA ILE A 64 1.866 5.112 3.064 1.00 0.00 C ATOM 584 C ILE A 64 1.911 6.596 3.421 1.00 0.00 C ATOM 585 O ILE A 64 2.251 7.448 2.594 1.00 0.00 O ATOM 586 CB ILE A 64 0.426 4.600 2.943 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.467 3.182 2.361 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.421 5.531 2.066 1.00 0.00 C ATOM 589 CD1 ILE A 64 -0.862 2.459 2.578 1.00 0.00 C ATOM 0 H ILE A 64 1.976 3.684 4.593 1.00 0.00 H new ATOM 0 HA ILE A 64 2.352 4.991 2.096 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.041 4.582 3.928 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.689 3.230 1.295 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.273 2.617 2.829 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.437 5.142 1.998 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.442 6.527 2.508 1.00 0.00 H new ATOM 0 HG23 ILE A 64 0.014 5.586 1.068 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.804 1.456 2.155 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -1.069 2.391 3.646 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.662 3.014 2.088 1.00 0.00 H new ATOM 601 N LEU A 65 1.536 6.910 4.658 1.00 0.00 N ATOM 602 CA LEU A 65 1.463 8.283 5.125 1.00 0.00 C ATOM 603 C LEU A 65 2.854 8.944 5.135 1.00 0.00 C ATOM 604 O LEU A 65 2.970 10.129 4.826 1.00 0.00 O ATOM 605 CB LEU A 65 0.818 8.288 6.514 1.00 0.00 C ATOM 606 CG LEU A 65 -0.651 7.808 6.546 1.00 0.00 C ATOM 607 CD1 LEU A 65 -1.002 7.435 7.990 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.597 8.909 6.077 1.00 0.00 C ATOM 0 H LEU A 65 1.275 6.218 5.361 1.00 0.00 H new ATOM 0 HA LEU A 65 0.850 8.874 4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.408 7.654 7.176 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.864 9.300 6.917 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.761 6.952 5.880 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.036 7.093 8.036 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.341 6.639 8.331 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.880 8.308 8.631 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.624 8.545 6.109 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.499 9.776 6.730 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.345 9.194 5.056 1.00 0.00 H new ATOM 620 N ASN A 66 3.895 8.184 5.489 1.00 0.00 N ATOM 621 CA ASN A 66 5.256 8.660 5.752 1.00 0.00 C ATOM 622 C ASN A 66 6.130 8.609 4.502 1.00 0.00 C ATOM 623 O ASN A 66 6.876 9.547 4.233 1.00 0.00 O ATOM 624 CB ASN A 66 5.927 7.796 6.832 1.00 0.00 C ATOM 625 CG ASN A 66 5.473 8.150 8.245 1.00 0.00 C ATOM 626 OD1 ASN A 66 6.229 8.723 9.024 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.235 7.805 8.573 1.00 0.00 N ATOM 0 H ASN A 66 3.807 7.174 5.605 1.00 0.00 H new ATOM 0 HA ASN A 66 5.165 9.694 6.085 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.707 6.746 6.638 1.00 0.00 H new ATOM 0 HB3 ASN A 66 7.008 7.913 6.764 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.877 8.015 9.505 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.641 7.330 7.893 1.00 0.00 H new ATOM 634 N GLY A 67 6.061 7.495 3.771 1.00 0.00 N ATOM 635 CA GLY A 67 6.962 7.145 2.686 1.00 0.00 C ATOM 636 C GLY A 67 8.062 6.211 3.197 1.00 0.00 C ATOM 637 O GLY A 67 8.901 6.628 3.994 1.00 0.00 O ATOM 0 H GLY A 67 5.344 6.787 3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.406 6.660 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.406 8.048 2.266 1.00 0.00 H new ATOM 641 N GLN A 68 8.084 4.952 2.734 1.00 0.00 N ATOM 642 CA GLN A 68 9.292 4.125 2.799 1.00 0.00 C ATOM 643 C GLN A 68 10.430 4.900 2.092 1.00 0.00 C ATOM 644 O GLN A 68 10.156 5.739 1.244 1.00 0.00 O ATOM 645 CB GLN A 68 9.006 2.751 2.143 1.00 0.00 C ATOM 646 CG GLN A 68 10.226 1.857 1.934 1.00 0.00 C ATOM 647 CD GLN A 68 11.018 1.466 3.173 1.00 0.00 C ATOM 648 OE1 GLN A 68 11.492 2.321 3.915 1.00 0.00 O ATOM 649 NE2 GLN A 68 11.221 0.169 3.376 1.00 0.00 N ATOM 0 H GLN A 68 7.280 4.488 2.312 1.00 0.00 H new ATOM 0 HA GLN A 68 9.596 3.927 3.827 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.286 2.215 2.762 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.532 2.921 1.176 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.895 0.943 1.441 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.903 2.363 1.246 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.813 -0.517 2.741 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.785 -0.141 4.167 1.00 0.00 H new ATOM 658 N GLY A 69 11.701 4.640 2.414 1.00 0.00 N ATOM 659 CA GLY A 69 12.867 5.396 1.943 1.00 0.00 C ATOM 660 C GLY A 69 12.760 5.995 0.530 1.00 0.00 C ATOM 661 O GLY A 69 12.786 7.213 0.373 1.00 0.00 O ATOM 0 H GLY A 69 11.956 3.870 3.032 1.00 0.00 H new ATOM 0 HA2 GLY A 69 13.057 6.207 2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.736 4.739 1.972 1.00 0.00 H new ATOM 665 N GLY A 70 12.663 5.151 -0.503 1.00 0.00 N ATOM 666 CA GLY A 70 12.612 5.599 -1.897 1.00 0.00 C ATOM 667 C GLY A 70 11.193 5.900 -2.390 1.00 0.00 C ATOM 668 O GLY A 70 10.993 6.201 -3.565 1.00 0.00 O ATOM 0 H GLY A 70 12.618 4.138 -0.395 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.223 6.495 -2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 70 13.054 4.832 -2.533 1.00 0.00 H new ATOM 672 N MET A 71 10.199 5.781 -1.510 1.00 0.00 N ATOM 673 CA MET A 71 8.785 5.865 -1.826 1.00 0.00 C ATOM 674 C MET A 71 8.218 7.223 -1.400 1.00 0.00 C ATOM 675 O MET A 71 8.424 7.633 -0.261 1.00 0.00 O ATOM 676 CB MET A 71 8.113 4.742 -1.047 1.00 0.00 C ATOM 677 CG MET A 71 6.595 4.751 -1.070 1.00 0.00 C ATOM 678 SD MET A 71 5.990 3.239 -0.306 1.00 0.00 S ATOM 679 CE MET A 71 4.416 3.866 0.341 1.00 0.00 C ATOM 0 H MET A 71 10.371 5.617 -0.518 1.00 0.00 H new ATOM 0 HA MET A 71 8.612 5.768 -2.898 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.460 3.788 -1.445 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.444 4.794 -0.010 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.215 5.621 -0.535 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.234 4.825 -2.096 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.864 3.051 0.809 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.610 4.644 1.079 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.826 4.281 -0.476 1.00 0.00 H new ATOM 689 N PRO A 72 7.459 7.918 -2.260 1.00 0.00 N ATOM 690 CA PRO A 72 6.797 9.150 -1.875 1.00 0.00 C ATOM 691 C PRO A 72 5.769 8.875 -0.774 1.00 0.00 C ATOM 692 O PRO A 72 5.020 7.901 -0.836 1.00 0.00 O ATOM 693 CB PRO A 72 6.172 9.710 -3.156 1.00 0.00 C ATOM 694 CG PRO A 72 6.030 8.492 -4.069 1.00 0.00 C ATOM 695 CD PRO A 72 7.168 7.573 -3.637 1.00 0.00 C ATOM 0 HA PRO A 72 7.485 9.882 -1.452 1.00 0.00 H new ATOM 0 HB2 PRO A 72 5.206 10.174 -2.958 1.00 0.00 H new ATOM 0 HB3 PRO A 72 6.805 10.474 -3.607 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.060 8.011 -3.945 1.00 0.00 H new ATOM 0 HG3 PRO A 72 6.117 8.768 -5.120 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.878 6.526 -3.724 1.00 0.00 H new ATOM 0 HD3 PRO A 72 8.045 7.715 -4.268 1.00 0.00 H new ATOM 703 N GLY A 73 5.745 9.741 0.240 1.00 0.00 N ATOM 704 CA GLY A 73 4.890 9.645 1.397 1.00 0.00 C ATOM 705 C GLY A 73 3.697 10.565 1.221 1.00 0.00 C ATOM 706 O GLY A 73 3.778 11.610 0.575 1.00 0.00 O ATOM 0 H GLY A 73 6.352 10.560 0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.554 8.617 1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.444 9.918 2.295 1.00 0.00 H new ATOM 710 N GLY A 74 2.576 10.154 1.793 1.00 0.00 N ATOM 711 CA GLY A 74 1.322 10.884 1.716 1.00 0.00 C ATOM 712 C GLY A 74 0.672 10.742 0.342 1.00 0.00 C ATOM 713 O GLY A 74 -0.204 11.528 -0.006 1.00 0.00 O ATOM 0 H GLY A 74 2.512 9.290 2.332 1.00 0.00 H new ATOM 0 HA2 GLY A 74 0.639 10.517 2.482 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.501 11.938 1.927 1.00 0.00 H new ATOM 717 N ILE A 75 1.074 9.715 -0.414 1.00 0.00 N ATOM 718 CA ILE A 75 0.471 9.334 -1.685 1.00 0.00 C ATOM 719 C ILE A 75 -1.024 9.076 -1.505 1.00 0.00 C ATOM 720 O ILE A 75 -1.810 9.339 -2.415 1.00 0.00 O ATOM 721 CB ILE A 75 1.214 8.097 -2.222 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.563 8.501 -2.832 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.410 7.279 -3.237 1.00 0.00 C ATOM 724 CD1 ILE A 75 2.453 9.112 -4.238 1.00 0.00 C ATOM 0 H ILE A 75 1.851 9.111 -0.146 1.00 0.00 H new ATOM 0 HA ILE A 75 0.564 10.140 -2.412 1.00 0.00 H new ATOM 0 HB ILE A 75 1.370 7.450 -1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 75 3.049 9.219 -2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 75 3.208 7.623 -2.877 1.00 0.00 H new ATOM 0 HG21 ILE A 75 1.002 6.425 -3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.510 6.924 -2.772 1.00 0.00 H new ATOM 0 HG23 ILE A 75 0.165 7.904 -4.096 1.00 0.00 H new ATOM 0 HD11 ILE A 75 3.448 9.371 -4.601 1.00 0.00 H new ATOM 0 HD12 ILE A 75 1.997 8.389 -4.914 1.00 0.00 H new ATOM 0 HD13 ILE A 75 1.836 10.010 -4.197 1.00 0.00 H new ATOM 736 N ALA A 76 -1.407 8.557 -0.338 1.00 0.00 N ATOM 737 CA ALA A 76 -2.788 8.448 0.083 1.00 0.00 C ATOM 738 C ALA A 76 -2.832 8.901 1.538 1.00 0.00 C ATOM 739 O ALA A 76 -1.825 8.751 2.233 1.00 0.00 O ATOM 740 CB ALA A 76 -3.259 7.003 -0.090 1.00 0.00 C ATOM 0 H ALA A 76 -0.746 8.196 0.349 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.457 9.068 -0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.299 6.919 0.226 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.174 6.716 -1.138 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.640 6.343 0.518 1.00 0.00 H new ATOM 746 N LYS A 77 -3.951 9.476 1.994 1.00 0.00 N ATOM 747 CA LYS A 77 -4.083 9.980 3.361 1.00 0.00 C ATOM 748 C LYS A 77 -5.485 9.754 3.932 1.00 0.00 C ATOM 749 O LYS A 77 -6.457 9.583 3.198 1.00 0.00 O ATOM 750 CB LYS A 77 -3.672 11.464 3.419 1.00 0.00 C ATOM 751 CG LYS A 77 -2.200 11.617 3.826 1.00 0.00 C ATOM 752 CD LYS A 77 -1.713 13.064 3.706 1.00 0.00 C ATOM 753 CE LYS A 77 -0.341 13.204 4.386 1.00 0.00 C ATOM 754 NZ LYS A 77 0.194 14.578 4.291 1.00 0.00 N ATOM 0 H LYS A 77 -4.788 9.604 1.425 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.405 9.409 3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -3.833 11.927 2.445 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -4.306 11.992 4.131 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -2.072 11.277 4.854 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.583 10.975 3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.641 13.348 2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.431 13.740 4.170 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -0.428 12.922 5.435 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.362 12.510 3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 1.120 14.624 4.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 0.302 14.840 3.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -0.463 15.239 4.753 1.00 0.00 H new ATOM 768 N GLY A 78 -5.574 9.741 5.268 1.00 0.00 N ATOM 769 CA GLY A 78 -6.811 9.497 5.997 1.00 0.00 C ATOM 770 C GLY A 78 -7.483 8.220 5.503 1.00 0.00 C ATOM 771 O GLY A 78 -6.793 7.243 5.203 1.00 0.00 O ATOM 0 H GLY A 78 -4.772 9.903 5.877 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.601 9.414 7.063 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.487 10.343 5.870 1.00 0.00 H new ATOM 775 N ALA A 79 -8.810 8.273 5.330 1.00 0.00 N ATOM 776 CA ALA A 79 -9.641 7.178 4.841 1.00 0.00 C ATOM 777 C ALA A 79 -8.996 6.429 3.678 1.00 0.00 C ATOM 778 O ALA A 79 -9.123 5.213 3.587 1.00 0.00 O ATOM 779 CB ALA A 79 -11.011 7.717 4.419 1.00 0.00 C ATOM 0 H ALA A 79 -9.349 9.114 5.536 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.755 6.466 5.658 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.628 6.896 4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.497 8.185 5.275 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.883 8.455 3.627 1.00 0.00 H new ATOM 785 N GLU A 80 -8.312 7.148 2.787 1.00 0.00 N ATOM 786 CA GLU A 80 -7.603 6.566 1.666 1.00 0.00 C ATOM 787 C GLU A 80 -6.542 5.575 2.179 1.00 0.00 C ATOM 788 O GLU A 80 -6.607 4.383 1.882 1.00 0.00 O ATOM 789 CB GLU A 80 -7.010 7.724 0.854 1.00 0.00 C ATOM 790 CG GLU A 80 -6.780 7.431 -0.629 1.00 0.00 C ATOM 791 CD GLU A 80 -6.158 8.633 -1.328 1.00 0.00 C ATOM 792 OE1 GLU A 80 -5.720 9.555 -0.605 1.00 0.00 O ATOM 793 OE2 GLU A 80 -6.126 8.606 -2.579 1.00 0.00 O ATOM 0 H GLU A 80 -8.239 8.164 2.832 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.262 5.989 1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.675 8.584 0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -6.059 8.011 1.303 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -6.127 6.565 -0.736 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.727 7.178 -1.105 1.00 0.00 H new ATOM 800 N ALA A 81 -5.574 6.046 2.978 1.00 0.00 N ATOM 801 CA ALA A 81 -4.497 5.206 3.471 1.00 0.00 C ATOM 802 C ALA A 81 -5.030 4.160 4.448 1.00 0.00 C ATOM 803 O ALA A 81 -4.558 3.030 4.444 1.00 0.00 O ATOM 804 CB ALA A 81 -3.422 6.075 4.121 1.00 0.00 C ATOM 0 H ALA A 81 -5.524 7.015 3.293 1.00 0.00 H new ATOM 0 HA ALA A 81 -4.050 4.672 2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.616 5.441 4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -3.026 6.775 3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.856 6.630 4.953 1.00 0.00 H new ATOM 810 N GLU A 82 -6.005 4.519 5.283 1.00 0.00 N ATOM 811 CA GLU A 82 -6.640 3.594 6.214 1.00 0.00 C ATOM 812 C GLU A 82 -7.286 2.434 5.451 1.00 0.00 C ATOM 813 O GLU A 82 -7.059 1.264 5.767 1.00 0.00 O ATOM 814 CB GLU A 82 -7.674 4.359 7.045 1.00 0.00 C ATOM 815 CG GLU A 82 -7.017 5.407 7.956 1.00 0.00 C ATOM 816 CD GLU A 82 -8.067 6.317 8.579 1.00 0.00 C ATOM 817 OE1 GLU A 82 -8.893 5.780 9.344 1.00 0.00 O ATOM 818 OE2 GLU A 82 -8.039 7.525 8.259 1.00 0.00 O ATOM 0 H GLU A 82 -6.377 5.467 5.331 1.00 0.00 H new ATOM 0 HA GLU A 82 -5.893 3.169 6.885 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.383 4.851 6.379 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.243 3.656 7.653 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.450 4.908 8.742 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.308 6.003 7.380 1.00 0.00 H new ATOM 825 N ALA A 83 -8.078 2.765 4.424 1.00 0.00 N ATOM 826 CA ALA A 83 -8.672 1.784 3.533 1.00 0.00 C ATOM 827 C ALA A 83 -7.577 0.886 2.973 1.00 0.00 C ATOM 828 O ALA A 83 -7.700 -0.338 3.060 1.00 0.00 O ATOM 829 CB ALA A 83 -9.468 2.471 2.418 1.00 0.00 C ATOM 0 H ALA A 83 -8.321 3.729 4.194 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.376 1.166 4.090 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -9.903 1.716 1.763 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.264 3.073 2.857 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.804 3.113 1.840 1.00 0.00 H new ATOM 835 N VAL A 84 -6.495 1.481 2.442 1.00 0.00 N ATOM 836 CA VAL A 84 -5.361 0.677 2.008 1.00 0.00 C ATOM 837 C VAL A 84 -4.927 -0.267 3.124 1.00 0.00 C ATOM 838 O VAL A 84 -4.921 -1.467 2.912 1.00 0.00 O ATOM 839 CB VAL A 84 -4.137 1.480 1.534 1.00 0.00 C ATOM 840 CG1 VAL A 84 -3.076 0.454 1.134 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.382 2.360 0.310 1.00 0.00 C ATOM 0 H VAL A 84 -6.390 2.487 2.309 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.724 0.129 1.138 1.00 0.00 H new ATOM 0 HB VAL A 84 -3.854 2.146 2.349 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.181 0.972 0.788 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.826 -0.166 1.995 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.463 -0.176 0.333 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.464 2.887 0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.693 1.738 -0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.165 3.085 0.534 1.00 0.00 H new ATOM 851 N ALA A 85 -4.521 0.256 4.277 1.00 0.00 N ATOM 852 CA ALA A 85 -3.957 -0.519 5.371 1.00 0.00 C ATOM 853 C ALA A 85 -4.794 -1.766 5.646 1.00 0.00 C ATOM 854 O ALA A 85 -4.281 -2.883 5.589 1.00 0.00 O ATOM 855 CB ALA A 85 -3.872 0.379 6.601 1.00 0.00 C ATOM 0 H ALA A 85 -4.577 1.254 4.479 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.958 -0.865 5.105 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -3.451 -0.184 7.434 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -3.234 1.236 6.383 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.870 0.728 6.866 1.00 0.00 H new ATOM 861 N ALA A 86 -6.092 -1.571 5.899 1.00 0.00 N ATOM 862 CA ALA A 86 -7.011 -2.670 6.157 1.00 0.00 C ATOM 863 C ALA A 86 -7.015 -3.674 4.999 1.00 0.00 C ATOM 864 O ALA A 86 -6.861 -4.874 5.208 1.00 0.00 O ATOM 865 CB ALA A 86 -8.414 -2.115 6.412 1.00 0.00 C ATOM 0 H ALA A 86 -6.528 -0.649 5.929 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.677 -3.206 7.045 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -9.102 -2.939 6.605 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.391 -1.451 7.276 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.750 -1.559 5.537 1.00 0.00 H new ATOM 871 N TRP A 87 -7.197 -3.190 3.771 1.00 0.00 N ATOM 872 CA TRP A 87 -7.273 -4.041 2.591 1.00 0.00 C ATOM 873 C TRP A 87 -5.951 -4.789 2.350 1.00 0.00 C ATOM 874 O TRP A 87 -5.917 -6.009 2.283 1.00 0.00 O ATOM 875 CB TRP A 87 -7.688 -3.161 1.412 1.00 0.00 C ATOM 876 CG TRP A 87 -7.420 -3.701 0.044 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.229 -4.462 -0.721 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.220 -3.499 -0.735 1.00 0.00 C ATOM 879 NE1 TRP A 87 -7.524 -4.901 -1.829 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.265 -4.333 -1.884 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.073 -2.708 -0.556 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -5.172 -4.419 -2.763 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -4.035 -2.738 -1.488 1.00 0.00 C ATOM 884 CH2 TRP A 87 -4.084 -3.577 -2.596 1.00 0.00 C ATOM 0 H TRP A 87 -7.296 -2.195 3.569 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.018 -4.825 2.728 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.756 -2.962 1.496 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.177 -2.203 1.506 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.262 -4.692 -0.504 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.888 -5.560 -2.517 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.994 -2.070 0.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.180 -5.140 -3.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.177 -2.097 -1.346 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.282 -3.572 -3.319 1.00 0.00 H new ATOM 895 N LEU A 88 -4.837 -4.077 2.209 1.00 0.00 N ATOM 896 CA LEU A 88 -3.521 -4.650 1.957 1.00 0.00 C ATOM 897 C LEU A 88 -3.165 -5.640 3.066 1.00 0.00 C ATOM 898 O LEU A 88 -2.576 -6.684 2.792 1.00 0.00 O ATOM 899 CB LEU A 88 -2.471 -3.533 1.816 1.00 0.00 C ATOM 900 CG LEU A 88 -1.647 -3.637 0.521 1.00 0.00 C ATOM 901 CD1 LEU A 88 -1.094 -2.290 0.077 1.00 0.00 C ATOM 902 CD2 LEU A 88 -0.525 -4.625 0.637 1.00 0.00 C ATOM 0 H LEU A 88 -4.825 -3.059 2.269 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.535 -5.200 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -2.973 -2.566 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -1.797 -3.567 2.672 1.00 0.00 H new ATOM 0 HG LEU A 88 -2.344 -3.992 -0.238 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -0.520 -2.417 -0.841 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -1.918 -1.600 -0.103 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -0.447 -1.888 0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 88 0.026 -4.662 -0.303 1.00 0.00 H new ATOM 0 HD22 LEU A 88 0.146 -4.321 1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -0.931 -5.612 0.858 1.00 0.00 H new ATOM 914 N ALA A 89 -3.562 -5.337 4.308 1.00 0.00 N ATOM 915 CA ALA A 89 -3.505 -6.303 5.390 1.00 0.00 C ATOM 916 C ALA A 89 -4.332 -7.533 5.032 1.00 0.00 C ATOM 917 O ALA A 89 -3.788 -8.629 4.963 1.00 0.00 O ATOM 918 CB ALA A 89 -3.910 -5.694 6.732 1.00 0.00 C ATOM 0 H ALA A 89 -3.926 -4.424 4.580 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.469 -6.618 5.515 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.851 -6.456 7.510 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -3.237 -4.873 6.977 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.931 -5.319 6.668 1.00 0.00 H new ATOM 924 N GLU A 90 -5.627 -7.385 4.751 1.00 0.00 N ATOM 925 CA GLU A 90 -6.508 -8.536 4.586 1.00 0.00 C ATOM 926 C GLU A 90 -6.221 -9.296 3.284 1.00 0.00 C ATOM 927 O GLU A 90 -6.643 -10.442 3.145 1.00 0.00 O ATOM 928 CB GLU A 90 -7.978 -8.096 4.729 1.00 0.00 C ATOM 929 CG GLU A 90 -8.654 -7.624 3.429 1.00 0.00 C ATOM 930 CD GLU A 90 -9.264 -8.748 2.595 1.00 0.00 C ATOM 931 OE1 GLU A 90 -10.082 -9.498 3.170 1.00 0.00 O ATOM 932 OE2 GLU A 90 -8.931 -8.807 1.391 1.00 0.00 O ATOM 0 H GLU A 90 -6.086 -6.482 4.634 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.306 -9.253 5.382 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.551 -8.929 5.135 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -8.029 -7.288 5.459 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -9.436 -6.907 3.679 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -7.919 -7.095 2.822 1.00 0.00 H new ATOM 939 N LYS A 91 -5.441 -8.709 2.368 1.00 0.00 N ATOM 940 CA LYS A 91 -5.190 -9.269 1.052 1.00 0.00 C ATOM 941 C LYS A 91 -4.376 -10.571 1.162 1.00 0.00 C ATOM 942 O LYS A 91 -4.388 -11.402 0.255 1.00 0.00 O ATOM 943 CB LYS A 91 -4.481 -8.168 0.240 1.00 0.00 C ATOM 944 CG LYS A 91 -4.437 -8.409 -1.273 1.00 0.00 C ATOM 945 CD LYS A 91 -3.465 -9.544 -1.620 1.00 0.00 C ATOM 946 CE LYS A 91 -2.346 -9.119 -2.546 1.00 0.00 C ATOM 947 NZ LYS A 91 -2.789 -8.922 -3.943 1.00 0.00 N ATOM 0 H LYS A 91 -4.965 -7.822 2.530 1.00 0.00 H new ATOM 0 HA LYS A 91 -6.110 -9.556 0.544 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -4.983 -7.219 0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -3.460 -8.067 0.607 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -5.435 -8.657 -1.635 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -4.131 -7.495 -1.782 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -3.034 -9.937 -0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -4.021 -10.358 -2.085 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -1.909 -8.191 -2.176 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -1.559 -9.873 -2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -2.188 -8.207 -4.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -2.713 -9.820 -4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -3.778 -8.600 -3.951 1.00 0.00 H new ATOM 961 N LYS A 92 -3.645 -10.709 2.264 1.00 0.00 N ATOM 962 CA LYS A 92 -2.434 -11.494 2.425 1.00 0.00 C ATOM 963 C LYS A 92 -2.661 -13.008 2.357 1.00 0.00 C ATOM 964 O LYS A 92 -3.711 -13.472 2.853 1.00 0.00 O ATOM 965 CB LYS A 92 -1.912 -11.104 3.803 1.00 0.00 C ATOM 966 CG LYS A 92 -2.915 -11.487 4.925 1.00 0.00 C ATOM 967 CD LYS A 92 -2.625 -10.930 6.325 1.00 0.00 C ATOM 968 CE LYS A 92 -3.940 -10.859 7.129 1.00 0.00 C ATOM 969 NZ LYS A 92 -3.706 -10.718 8.579 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.740 -13.683 1.842 1.00 0.00 O ATOM 0 H LYS A 92 -3.907 -10.238 3.130 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.739 -11.286 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -0.957 -11.598 3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -1.726 -10.030 3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -3.907 -11.152 4.624 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -2.952 -12.574 4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.905 -11.566 6.840 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.178 -9.939 6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.533 -10.016 6.776 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.525 -11.760 6.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -4.619 -10.675 9.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -3.163 -11.535 8.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -3.171 -9.845 8.761 1.00 0.00 H new TER 984 LYS A 92 HETATM 985 FE HEC A 93 5.432 1.644 -1.974 1.00 0.00 FE HETATM 986 CHA HEC A 93 7.958 0.105 -0.216 1.00 0.00 C HETATM 987 CHB HEC A 93 3.080 0.298 0.101 1.00 0.00 C HETATM 988 CHC HEC A 93 3.181 3.660 -3.520 1.00 0.00 C HETATM 989 CHD HEC A 93 7.909 2.772 -4.253 1.00 0.00 C HETATM 990 NA HEC A 93 5.509 0.473 -0.306 1.00 0.00 N HETATM 991 C1A HEC A 93 6.648 -0.016 0.233 1.00 0.00 C HETATM 992 C2A HEC A 93 6.294 -0.797 1.384 1.00 0.00 C HETATM 993 C3A HEC A 93 4.918 -0.805 1.469 1.00 0.00 C HETATM 994 C4A HEC A 93 4.424 0.023 0.386 1.00 0.00 C HETATM 995 CMA HEC A 93 4.088 -1.547 2.489 1.00 0.00 C HETATM 996 CAA HEC A 93 7.318 -1.546 2.204 1.00 0.00 C HETATM 997 CBA HEC A 93 7.982 -2.658 1.393 1.00 0.00 C HETATM 998 CGA HEC A 93 9.474 -2.803 1.682 1.00 0.00 C HETATM 999 O1A HEC A 93 9.914 -3.964 1.799 1.00 0.00 O HETATM 1000 O2A HEC A 93 10.151 -1.752 1.753 1.00 0.00 O HETATM 1001 NB HEC A 93 3.485 1.864 -1.810 1.00 0.00 N HETATM 1002 C1B HEC A 93 2.698 1.193 -0.913 1.00 0.00 C HETATM 1003 C2B HEC A 93 1.343 1.599 -1.174 1.00 0.00 C HETATM 1004 C3B HEC A 93 1.391 2.652 -2.063 1.00 0.00 C HETATM 1005 C4B HEC A 93 2.751 2.765 -2.525 1.00 0.00 C HETATM 1006 CMB HEC A 93 0.107 0.987 -0.574 1.00 0.00 C HETATM 1007 CAB HEC A 93 0.218 3.425 -2.605 1.00 0.00 C HETATM 1008 CBB HEC A 93 -0.672 4.076 -1.541 1.00 0.00 C HETATM 1009 NC HEC A 93 5.538 2.999 -3.588 1.00 0.00 N HETATM 1010 C1C HEC A 93 4.475 3.702 -4.019 1.00 0.00 C HETATM 1011 C2C HEC A 93 4.893 4.508 -5.143 1.00 0.00 C HETATM 1012 C3C HEC A 93 6.221 4.222 -5.386 1.00 0.00 C HETATM 1013 C4C HEC A 93 6.628 3.282 -4.366 1.00 0.00 C HETATM 1014 CMC HEC A 93 3.983 5.393 -5.959 1.00 0.00 C HETATM 1015 CAC HEC A 93 7.063 4.668 -6.575 1.00 0.00 C HETATM 1016 CBC HEC A 93 7.418 6.153 -6.627 1.00 0.00 C HETATM 1017 ND HEC A 93 7.552 1.471 -2.189 1.00 0.00 N HETATM 1018 C1D HEC A 93 8.302 1.957 -3.212 1.00 0.00 C HETATM 1019 C2D HEC A 93 9.642 1.451 -3.063 1.00 0.00 C HETATM 1020 C3D HEC A 93 9.692 0.807 -1.848 1.00 0.00 C HETATM 1021 C4D HEC A 93 8.337 0.768 -1.354 1.00 0.00 C HETATM 1022 CMD HEC A 93 10.706 1.501 -4.132 1.00 0.00 C HETATM 1023 CAD HEC A 93 10.902 0.230 -1.135 1.00 0.00 C HETATM 1024 CBD HEC A 93 12.206 1.030 -1.282 1.00 0.00 C HETATM 1025 CGD HEC A 93 13.133 0.502 -2.369 1.00 0.00 C HETATM 1026 O1D HEC A 93 13.839 1.347 -2.959 1.00 0.00 O HETATM 1027 O2D HEC A 93 13.113 -0.727 -2.599 1.00 0.00 O HETATM 0 HMD3 HEC A 93 10.366 0.951 -5.010 1.00 0.00 H new HETATM 0 HMD2 HEC A 93 10.898 2.538 -4.406 1.00 0.00 H new HETATM 0 HMD1 HEC A 93 11.623 1.050 -3.754 1.00 0.00 H new HETATM 0 HMC3 HEC A 93 3.197 4.788 -6.412 1.00 0.00 H new HETATM 0 HMC2 HEC A 93 3.533 6.147 -5.313 1.00 0.00 H new HETATM 0 HMC1 HEC A 93 4.560 5.884 -6.742 1.00 0.00 H new HETATM 0 HMB3 HEC A 93 0.057 -0.069 -0.841 1.00 0.00 H new HETATM 0 HMB2 HEC A 93 0.142 1.085 0.511 1.00 0.00 H new HETATM 0 HMB1 HEC A 93 -0.775 1.500 -0.956 1.00 0.00 H new HETATM 0 HMA3 HEC A 93 4.288 -2.616 2.413 1.00 0.00 H new HETATM 0 HMA2 HEC A 93 4.346 -1.200 3.490 1.00 0.00 H new HETATM 0 HMA1 HEC A 93 3.030 -1.361 2.302 1.00 0.00 H new HETATM 0 HBD2 HEC A 93 11.961 2.069 -1.500 1.00 0.00 H new HETATM 0 HBD1 HEC A 93 12.736 1.021 -0.330 1.00 0.00 H new HETATM 0 HBC3 HEC A 93 6.503 6.745 -6.666 1.00 0.00 H new HETATM 0 HBC2 HEC A 93 7.986 6.423 -5.737 1.00 0.00 H new HETATM 0 HBC1 HEC A 93 8.018 6.353 -7.515 1.00 0.00 H new HETATM 0 HBB3 HEC A 93 -1.080 3.305 -0.887 1.00 0.00 H new HETATM 0 HBB2 HEC A 93 -0.081 4.777 -0.951 1.00 0.00 H new HETATM 0 HBB1 HEC A 93 -1.489 4.610 -2.027 1.00 0.00 H new HETATM 0 HBA2 HEC A 93 7.483 -3.603 1.608 1.00 0.00 H new HETATM 0 HBA1 HEC A 93 7.842 -2.458 0.331 1.00 0.00 H new HETATM 0 HAD2 HEC A 93 10.668 0.143 -0.074 1.00 0.00 H new HETATM 0 HAD1 HEC A 93 11.073 -0.780 -1.508 1.00 0.00 H new HETATM 0 HAA2 HEC A 93 8.078 -0.851 2.561 1.00 0.00 H new HETATM 0 HAA1 HEC A 93 6.838 -1.973 3.084 1.00 0.00 H new HETATM 0 HHD HEC A 93 8.640 3.025 -5.021 1.00 0.00 H new HETATM 0 HHC HEC A 93 2.454 4.364 -3.924 1.00 0.00 H new HETATM 0 HHB HEC A 93 2.305 -0.199 0.685 1.00 0.00 H new HETATM 0 HHA HEC A 93 8.741 -0.362 0.381 1.00 0.00 H new HETATM 0 H2D HEC A 93 13.741 -0.935 -3.322 1.00 0.00 H new HETATM 0 H2A HEC A 93 10.947 -1.837 1.187 1.00 0.00 H new