USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 56 ASN : amide:sc= 0.265 K(o=-0.46,f=-3.9!) USER MOD Set 1.2: A 57 ASN : amide:sc= -0.723 K(o=-0.46,f=-4.2!) USER MOD Set 2.1: A 54 LYS NZ :NH3+ -175:sc= -0.0792 (180deg=-0.0971) USER MOD Set 2.2: A 60 THR OG1 : rot 154:sc= 0.908 USER MOD Set 3.1: A 12 ASN : amide:sc= -0.427! C(o=0.33!,f=-4.2!) USER MOD Set 3.2: A 14 THR OG1 : rot 180:sc= 0.754 USER MOD Set 4.1: A 8 ASN : amide:sc= -0.516 K(o=-0.61,f=1.3) USER MOD Set 4.2: A 71 HEC O2D : rot 179:sc= -0.0983 USER MOD Set 5.1: A 6 TYR OH : rot 0:sc= 1.12 USER MOD Set 5.2: A 69 HEC O2D : rot -122:sc= 1.22 USER MOD Single : A 1 ALA N :NH3+ -177:sc= 1.2 (180deg=1.13) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.308 USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0574) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 179:sc= 0.957 (180deg=0.882) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= 1.27 (180deg=1.23) USER MOD Single : A 33 THR OG1 : rot 79:sc= 0.937 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 143:sc= 1.03 USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0217) USER MOD Single : A 50 LYS NZ :NH3+ -173:sc= 1.23 (180deg=1.12) USER MOD Single : A 51 THR OG1 : rot -168:sc= -0.107 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2A : rot 178:sc= 0 USER MOD Single : A 70 HEC O2A : rot 179:sc= 0 USER MOD Single : A 70 HEC O2D : rot 180:sc= 0 USER MOD Single : A 71 HEC O2A : rot 152:sc= -0.0438 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.450 -11.223 -11.534 1.00 0.00 N ATOM 2 CA ALA A 1 -4.306 -10.981 -10.640 1.00 0.00 C ATOM 3 C ALA A 1 -4.441 -9.507 -10.394 1.00 0.00 C ATOM 4 O ALA A 1 -5.601 -9.139 -10.199 1.00 0.00 O ATOM 5 CB ALA A 1 -4.453 -11.684 -9.292 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.512 -12.238 -11.752 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.327 -10.915 -11.067 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.321 -10.687 -12.416 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.366 -11.330 -11.068 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.581 -11.471 -8.673 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.351 -11.324 -8.790 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.532 -12.760 -9.449 1.00 0.00 H new ATOM 13 N ASP A 2 -3.394 -8.696 -10.547 1.00 0.00 N ATOM 14 CA ASP A 2 -3.563 -7.291 -10.908 1.00 0.00 C ATOM 15 C ASP A 2 -3.947 -6.424 -9.696 1.00 0.00 C ATOM 16 O ASP A 2 -3.513 -5.278 -9.587 1.00 0.00 O ATOM 17 CB ASP A 2 -4.556 -7.140 -12.088 1.00 0.00 C ATOM 18 CG ASP A 2 -4.400 -8.205 -13.181 1.00 0.00 C ATOM 19 OD1 ASP A 2 -3.549 -7.998 -14.067 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.083 -9.253 -13.070 1.00 0.00 O ATOM 0 H ASP A 2 -2.424 -8.988 -10.427 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.598 -6.916 -11.248 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.574 -7.181 -11.699 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.425 -6.155 -12.535 1.00 0.00 H new ATOM 25 N VAL A 3 -4.731 -6.987 -8.778 1.00 0.00 N ATOM 26 CA VAL A 3 -5.256 -6.402 -7.558 1.00 0.00 C ATOM 27 C VAL A 3 -5.236 -7.530 -6.521 1.00 0.00 C ATOM 28 O VAL A 3 -5.356 -8.699 -6.890 1.00 0.00 O ATOM 29 CB VAL A 3 -6.689 -5.889 -7.817 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.397 -5.425 -6.535 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.692 -4.721 -8.814 1.00 0.00 C ATOM 0 H VAL A 3 -5.040 -7.953 -8.885 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.672 -5.551 -7.208 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.231 -6.740 -8.228 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.400 -5.075 -6.779 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.464 -6.257 -5.834 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.830 -4.613 -6.080 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.716 -4.383 -8.975 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.097 -3.900 -8.414 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.265 -5.050 -9.761 1.00 0.00 H new ATOM 41 N VAL A 4 -5.061 -7.186 -5.244 1.00 0.00 N ATOM 42 CA VAL A 4 -5.163 -8.076 -4.090 1.00 0.00 C ATOM 43 C VAL A 4 -5.990 -7.328 -3.029 1.00 0.00 C ATOM 44 O VAL A 4 -6.256 -6.135 -3.189 1.00 0.00 O ATOM 45 CB VAL A 4 -3.749 -8.495 -3.627 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.771 -9.419 -2.401 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.987 -9.212 -4.753 1.00 0.00 C ATOM 0 H VAL A 4 -4.833 -6.229 -4.975 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.672 -9.013 -4.316 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.245 -7.568 -3.355 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.750 -9.679 -2.123 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.255 -8.908 -1.569 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.324 -10.327 -2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.996 -9.495 -4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.535 -10.106 -5.051 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.889 -8.544 -5.609 1.00 0.00 H new ATOM 57 N THR A 5 -6.489 -8.002 -1.988 1.00 0.00 N ATOM 58 CA THR A 5 -7.464 -7.418 -1.069 1.00 0.00 C ATOM 59 C THR A 5 -7.345 -8.087 0.302 1.00 0.00 C ATOM 60 O THR A 5 -7.296 -9.314 0.367 1.00 0.00 O ATOM 61 CB THR A 5 -8.867 -7.586 -1.680 1.00 0.00 C ATOM 62 OG1 THR A 5 -8.882 -7.092 -3.007 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.939 -6.839 -0.891 1.00 0.00 C ATOM 0 H THR A 5 -6.229 -8.962 -1.762 1.00 0.00 H new ATOM 0 HA THR A 5 -7.277 -6.354 -0.923 1.00 0.00 H new ATOM 0 HB THR A 5 -9.090 -8.653 -1.654 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.778 -7.205 -3.388 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.910 -6.990 -1.363 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.970 -7.218 0.130 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.704 -5.775 -0.876 1.00 0.00 H new ATOM 71 N TYR A 6 -7.255 -7.290 1.374 1.00 0.00 N ATOM 72 CA TYR A 6 -7.100 -7.732 2.755 1.00 0.00 C ATOM 73 C TYR A 6 -8.280 -7.189 3.571 1.00 0.00 C ATOM 74 O TYR A 6 -8.371 -5.987 3.823 1.00 0.00 O ATOM 75 CB TYR A 6 -5.743 -7.252 3.313 1.00 0.00 C ATOM 76 CG TYR A 6 -4.587 -8.214 3.079 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.276 -8.654 1.779 1.00 0.00 C ATOM 78 CD2 TYR A 6 -3.864 -8.726 4.173 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.346 -9.689 1.586 1.00 0.00 C ATOM 80 CE2 TYR A 6 -2.898 -9.730 3.974 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.660 -10.232 2.685 1.00 0.00 C ATOM 82 OH TYR A 6 -1.878 -11.333 2.513 1.00 0.00 O ATOM 0 H TYR A 6 -7.290 -6.274 1.293 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.104 -8.820 2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.497 -6.292 2.859 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -5.845 -7.081 4.385 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.754 -8.194 0.927 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.051 -8.348 5.167 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.158 -10.067 0.592 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.339 -10.115 4.814 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.908 -11.612 1.574 1.00 0.00 H new ATOM 92 N GLU A 7 -9.204 -8.058 3.985 1.00 0.00 N ATOM 93 CA GLU A 7 -10.335 -7.656 4.810 1.00 0.00 C ATOM 94 C GLU A 7 -9.843 -7.073 6.142 1.00 0.00 C ATOM 95 O GLU A 7 -8.932 -7.617 6.757 1.00 0.00 O ATOM 96 CB GLU A 7 -11.276 -8.842 5.024 1.00 0.00 C ATOM 97 CG GLU A 7 -11.860 -9.320 3.688 1.00 0.00 C ATOM 98 CD GLU A 7 -12.946 -10.363 3.919 1.00 0.00 C ATOM 99 OE1 GLU A 7 -13.979 -9.973 4.503 1.00 0.00 O ATOM 100 OE2 GLU A 7 -12.714 -11.525 3.524 1.00 0.00 O ATOM 0 H GLU A 7 -9.187 -9.052 3.758 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.895 -6.874 4.297 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.736 -9.659 5.503 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.084 -8.555 5.697 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.273 -8.472 3.142 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.068 -9.743 3.069 1.00 0.00 H new ATOM 107 N ASN A 8 -10.431 -5.948 6.567 1.00 0.00 N ATOM 108 CA ASN A 8 -10.042 -5.194 7.753 1.00 0.00 C ATOM 109 C ASN A 8 -11.299 -4.745 8.468 1.00 0.00 C ATOM 110 O ASN A 8 -12.263 -4.315 7.832 1.00 0.00 O ATOM 111 CB ASN A 8 -9.285 -3.900 7.415 1.00 0.00 C ATOM 112 CG ASN A 8 -7.798 -4.086 7.183 1.00 0.00 C ATOM 113 OD1 ASN A 8 -6.999 -3.507 7.912 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.425 -4.866 6.183 1.00 0.00 N ATOM 0 H ASN A 8 -11.218 -5.527 6.073 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.404 -5.850 8.345 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.727 -3.458 6.522 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.427 -3.188 8.228 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.434 -5.008 5.989 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.129 -5.326 5.605 1.00 0.00 H new ATOM 121 N LYS A 9 -11.204 -4.689 9.795 1.00 0.00 N ATOM 122 CA LYS A 9 -12.233 -4.180 10.696 1.00 0.00 C ATOM 123 C LYS A 9 -12.307 -2.642 10.703 1.00 0.00 C ATOM 124 O LYS A 9 -12.905 -2.056 11.604 1.00 0.00 O ATOM 125 CB LYS A 9 -11.976 -4.751 12.099 1.00 0.00 C ATOM 126 CG LYS A 9 -10.650 -4.235 12.689 1.00 0.00 C ATOM 127 CD LYS A 9 -10.854 -3.384 13.952 1.00 0.00 C ATOM 128 CE LYS A 9 -10.676 -4.197 15.240 1.00 0.00 C ATOM 129 NZ LYS A 9 -11.537 -5.395 15.270 1.00 0.00 N ATOM 0 H LYS A 9 -10.373 -5.011 10.291 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.209 -4.510 10.340 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.799 -4.478 12.760 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.954 -5.840 12.051 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.009 -5.083 12.927 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.129 -3.643 11.937 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.145 -2.556 13.947 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.853 -2.948 13.936 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.633 -4.499 15.335 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.904 -3.567 16.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.458 -5.856 16.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.525 -5.116 15.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.235 -6.058 14.528 1.00 0.00 H new ATOM 143 N LYS A 10 -11.677 -1.984 9.724 1.00 0.00 N ATOM 144 CA LYS A 10 -11.869 -0.581 9.382 1.00 0.00 C ATOM 145 C LYS A 10 -12.483 -0.467 7.980 1.00 0.00 C ATOM 146 O LYS A 10 -12.538 0.630 7.434 1.00 0.00 O ATOM 147 CB LYS A 10 -10.522 0.157 9.485 1.00 0.00 C ATOM 148 CG LYS A 10 -10.126 0.385 10.949 1.00 0.00 C ATOM 149 CD LYS A 10 -10.925 1.551 11.566 1.00 0.00 C ATOM 150 CE LYS A 10 -11.821 1.130 12.739 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.046 0.725 13.928 1.00 0.00 N ATOM 0 H LYS A 10 -10.989 -2.441 9.125 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.562 -0.113 10.081 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.748 -0.422 8.982 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.589 1.115 8.970 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.303 -0.525 11.523 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.059 0.598 11.011 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.229 2.316 11.908 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.544 2.006 10.792 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.480 1.957 13.004 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.458 0.303 12.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.698 0.450 14.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.436 -0.082 13.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.457 1.521 14.246 1.00 0.00 H new ATOM 165 N GLY A 11 -12.961 -1.582 7.409 1.00 0.00 N ATOM 166 CA GLY A 11 -13.610 -1.596 6.110 1.00 0.00 C ATOM 167 C GLY A 11 -12.611 -1.949 5.017 1.00 0.00 C ATOM 168 O GLY A 11 -12.429 -1.190 4.068 1.00 0.00 O ATOM 0 H GLY A 11 -12.903 -2.501 7.847 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.426 -2.319 6.112 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.050 -0.620 5.907 1.00 0.00 H new ATOM 172 N ASN A 12 -11.989 -3.131 5.139 1.00 0.00 N ATOM 173 CA ASN A 12 -11.104 -3.685 4.111 1.00 0.00 C ATOM 174 C ASN A 12 -9.847 -2.831 3.893 1.00 0.00 C ATOM 175 O ASN A 12 -9.737 -1.713 4.393 1.00 0.00 O ATOM 176 CB ASN A 12 -11.913 -3.954 2.822 1.00 0.00 C ATOM 177 CG ASN A 12 -11.029 -4.249 1.618 1.00 0.00 C ATOM 178 OD1 ASN A 12 -10.291 -5.227 1.622 1.00 0.00 O ATOM 179 ND2 ASN A 12 -11.041 -3.369 0.620 1.00 0.00 N ATOM 0 H ASN A 12 -12.088 -3.730 5.959 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.715 -4.643 4.457 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -12.583 -4.797 2.989 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.538 -3.088 2.604 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -10.421 -3.496 -0.180 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -11.671 -2.567 0.654 1.00 0.00 H new ATOM 186 N VAL A 13 -8.860 -3.375 3.184 1.00 0.00 N ATOM 187 CA VAL A 13 -7.867 -2.591 2.487 1.00 0.00 C ATOM 188 C VAL A 13 -7.505 -3.311 1.185 1.00 0.00 C ATOM 189 O VAL A 13 -7.092 -4.470 1.193 1.00 0.00 O ATOM 190 CB VAL A 13 -6.672 -2.293 3.404 1.00 0.00 C ATOM 191 CG1 VAL A 13 -5.756 -3.493 3.644 1.00 0.00 C ATOM 192 CG2 VAL A 13 -5.881 -1.130 2.815 1.00 0.00 C ATOM 0 H VAL A 13 -8.734 -4.382 3.082 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.258 -1.611 2.213 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.075 -2.036 4.384 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.937 -3.200 4.301 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.325 -4.298 4.110 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.352 -3.838 2.692 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.029 -0.908 3.457 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.526 -1.398 1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.522 -0.251 2.746 1.00 0.00 H new ATOM 202 N THR A 14 -7.702 -2.634 0.056 1.00 0.00 N ATOM 203 CA THR A 14 -7.371 -3.145 -1.262 1.00 0.00 C ATOM 204 C THR A 14 -5.919 -2.783 -1.589 1.00 0.00 C ATOM 205 O THR A 14 -5.450 -1.705 -1.221 1.00 0.00 O ATOM 206 CB THR A 14 -8.379 -2.578 -2.271 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.687 -2.833 -1.785 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.237 -3.215 -3.657 1.00 0.00 C ATOM 0 H THR A 14 -8.104 -1.697 0.037 1.00 0.00 H new ATOM 0 HA THR A 14 -7.443 -4.232 -1.304 1.00 0.00 H new ATOM 0 HB THR A 14 -8.188 -1.510 -2.376 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.346 -2.476 -2.416 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.972 -2.780 -4.334 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.234 -3.029 -4.042 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.403 -4.290 -3.582 1.00 0.00 H new ATOM 216 N PHE A 15 -5.206 -3.683 -2.272 1.00 0.00 N ATOM 217 CA PHE A 15 -3.890 -3.438 -2.840 1.00 0.00 C ATOM 218 C PHE A 15 -4.061 -3.449 -4.351 1.00 0.00 C ATOM 219 O PHE A 15 -4.518 -4.457 -4.887 1.00 0.00 O ATOM 220 CB PHE A 15 -2.919 -4.579 -2.482 1.00 0.00 C ATOM 221 CG PHE A 15 -2.707 -4.928 -1.024 1.00 0.00 C ATOM 222 CD1 PHE A 15 -2.944 -3.982 -0.017 1.00 0.00 C ATOM 223 CD2 PHE A 15 -2.222 -6.203 -0.673 1.00 0.00 C ATOM 224 CE1 PHE A 15 -2.753 -4.318 1.332 1.00 0.00 C ATOM 225 CE2 PHE A 15 -2.030 -6.538 0.677 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.314 -5.603 1.683 1.00 0.00 C ATOM 0 H PHE A 15 -5.545 -4.629 -2.447 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.493 -2.497 -2.459 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.267 -5.479 -2.989 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.946 -4.329 -2.906 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.276 -2.989 -0.281 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.997 -6.925 -1.444 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.945 -3.585 2.102 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.663 -7.519 0.941 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.195 -5.871 2.722 1.00 0.00 H new ATOM 236 N ASP A 16 -3.640 -2.401 -5.058 1.00 0.00 N ATOM 237 CA ASP A 16 -3.407 -2.571 -6.480 1.00 0.00 C ATOM 238 C ASP A 16 -2.075 -3.299 -6.594 1.00 0.00 C ATOM 239 O ASP A 16 -1.231 -3.169 -5.706 1.00 0.00 O ATOM 240 CB ASP A 16 -3.368 -1.222 -7.196 1.00 0.00 C ATOM 241 CG ASP A 16 -4.736 -0.562 -7.213 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.581 -1.057 -7.989 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.903 0.416 -6.455 1.00 0.00 O ATOM 0 H ASP A 16 -3.462 -1.468 -4.686 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.209 -3.137 -6.953 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.652 -0.566 -6.700 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.017 -1.361 -8.219 1.00 0.00 H new ATOM 248 N HIS A 17 -1.866 -4.062 -7.664 1.00 0.00 N ATOM 249 CA HIS A 17 -0.571 -4.654 -7.944 1.00 0.00 C ATOM 250 C HIS A 17 -0.128 -4.171 -9.322 1.00 0.00 C ATOM 251 O HIS A 17 0.918 -3.534 -9.448 1.00 0.00 O ATOM 252 CB HIS A 17 -0.663 -6.184 -7.771 1.00 0.00 C ATOM 253 CG HIS A 17 0.507 -6.880 -7.093 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.674 -8.245 -6.997 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.558 -6.307 -6.420 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.814 -8.478 -6.324 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.401 -7.325 -5.954 1.00 0.00 N ATOM 0 H HIS A 17 -2.585 -4.283 -8.352 1.00 0.00 H new ATOM 0 HA HIS A 17 0.204 -4.341 -7.244 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.564 -6.405 -7.200 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.794 -6.628 -8.758 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.043 -8.954 -7.371 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.710 -5.248 -6.274 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.207 -9.461 -6.109 1.00 0.00 H new ATOM 265 N LYS A 18 -0.971 -4.373 -10.341 1.00 0.00 N ATOM 266 CA LYS A 18 -0.731 -3.777 -11.649 1.00 0.00 C ATOM 267 C LYS A 18 -0.813 -2.262 -11.534 1.00 0.00 C ATOM 268 O LYS A 18 0.186 -1.589 -11.766 1.00 0.00 O ATOM 269 CB LYS A 18 -1.728 -4.267 -12.706 1.00 0.00 C ATOM 270 CG LYS A 18 -1.297 -5.573 -13.384 1.00 0.00 C ATOM 271 CD LYS A 18 -0.868 -5.423 -14.854 1.00 0.00 C ATOM 272 CE LYS A 18 0.572 -4.931 -15.067 1.00 0.00 C ATOM 273 NZ LYS A 18 0.735 -3.484 -14.820 1.00 0.00 N ATOM 0 H LYS A 18 -1.817 -4.940 -10.281 1.00 0.00 H new ATOM 0 HA LYS A 18 0.263 -4.083 -11.974 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.702 -4.412 -12.238 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.851 -3.495 -13.465 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.469 -6.003 -12.820 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.122 -6.283 -13.331 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.983 -6.387 -15.350 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.549 -4.728 -15.346 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.239 -5.483 -14.405 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.878 -5.155 -16.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.730 -3.217 -14.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.134 -2.949 -15.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.456 -3.265 -13.842 1.00 0.00 H new ATOM 287 N ALA A 19 -1.999 -1.732 -11.219 1.00 0.00 N ATOM 288 CA ALA A 19 -2.253 -0.298 -11.287 1.00 0.00 C ATOM 289 C ALA A 19 -1.281 0.486 -10.404 1.00 0.00 C ATOM 290 O ALA A 19 -0.861 1.578 -10.783 1.00 0.00 O ATOM 291 CB ALA A 19 -3.715 0.012 -10.961 1.00 0.00 C ATOM 0 H ALA A 19 -2.801 -2.283 -10.913 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.074 0.030 -12.311 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.880 1.088 -11.018 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.363 -0.493 -11.678 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.945 -0.338 -9.955 1.00 0.00 H new ATOM 297 N HIS A 20 -0.863 -0.084 -9.265 1.00 0.00 N ATOM 298 CA HIS A 20 0.224 0.523 -8.507 1.00 0.00 C ATOM 299 C HIS A 20 1.492 0.517 -9.372 1.00 0.00 C ATOM 300 O HIS A 20 2.097 1.564 -9.602 1.00 0.00 O ATOM 301 CB HIS A 20 0.511 -0.223 -7.197 1.00 0.00 C ATOM 302 CG HIS A 20 -0.182 0.238 -5.934 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.660 -0.602 -4.958 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.198 1.506 -5.408 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.012 0.142 -3.899 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.739 1.438 -4.113 1.00 0.00 N ATOM 0 H HIS A 20 -1.251 -0.938 -8.863 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.076 1.539 -8.249 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.256 -1.272 -7.351 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.586 -0.179 -7.020 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.734 -1.617 -5.027 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.146 2.402 -5.904 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.456 -0.250 -2.995 1.00 0.00 H new ATOM 314 N ALA A 21 1.926 -0.665 -9.823 1.00 0.00 N ATOM 315 CA ALA A 21 3.162 -0.824 -10.578 1.00 0.00 C ATOM 316 C ALA A 21 3.288 0.168 -11.738 1.00 0.00 C ATOM 317 O ALA A 21 4.389 0.649 -11.992 1.00 0.00 O ATOM 318 CB ALA A 21 3.317 -2.259 -11.075 1.00 0.00 C ATOM 0 H ALA A 21 1.423 -1.539 -9.671 1.00 0.00 H new ATOM 0 HA ALA A 21 3.975 -0.600 -9.887 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.247 -2.351 -11.636 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.337 -2.939 -10.223 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.477 -2.513 -11.722 1.00 0.00 H new ATOM 324 N GLU A 22 2.191 0.505 -12.422 1.00 0.00 N ATOM 325 CA GLU A 22 2.236 1.441 -13.548 1.00 0.00 C ATOM 326 C GLU A 22 2.603 2.877 -13.140 1.00 0.00 C ATOM 327 O GLU A 22 2.782 3.742 -13.999 1.00 0.00 O ATOM 328 CB GLU A 22 0.939 1.380 -14.363 1.00 0.00 C ATOM 329 CG GLU A 22 0.551 -0.088 -14.577 1.00 0.00 C ATOM 330 CD GLU A 22 -0.311 -0.352 -15.799 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.848 0.619 -16.366 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.409 -1.559 -16.120 1.00 0.00 O ATOM 0 H GLU A 22 1.260 0.143 -12.215 1.00 0.00 H new ATOM 0 HA GLU A 22 3.053 1.114 -14.191 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.141 1.908 -13.840 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.074 1.877 -15.323 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.462 -0.681 -14.659 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.020 -0.440 -13.693 1.00 0.00 H new ATOM 339 N LYS A 23 2.730 3.155 -11.841 1.00 0.00 N ATOM 340 CA LYS A 23 3.444 4.307 -11.310 1.00 0.00 C ATOM 341 C LYS A 23 4.723 3.838 -10.608 1.00 0.00 C ATOM 342 O LYS A 23 5.794 4.390 -10.845 1.00 0.00 O ATOM 343 CB LYS A 23 2.514 5.093 -10.375 1.00 0.00 C ATOM 344 CG LYS A 23 1.450 5.879 -11.154 1.00 0.00 C ATOM 345 CD LYS A 23 2.019 7.165 -11.783 1.00 0.00 C ATOM 346 CE LYS A 23 1.721 7.286 -13.286 1.00 0.00 C ATOM 347 NZ LYS A 23 2.546 6.379 -14.112 1.00 0.00 N ATOM 0 H LYS A 23 2.326 2.566 -11.113 1.00 0.00 H new ATOM 0 HA LYS A 23 3.744 4.978 -12.115 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.025 4.404 -9.686 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.104 5.782 -9.771 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.035 5.246 -11.938 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.629 6.137 -10.485 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.603 8.030 -11.266 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.098 7.190 -11.630 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.667 7.070 -13.461 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.892 8.315 -13.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.427 6.620 -15.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.546 6.482 -13.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.245 5.396 -13.954 1.00 0.00 H new ATOM 361 N LEU A 24 4.609 2.841 -9.730 1.00 0.00 N ATOM 362 CA LEU A 24 5.655 2.447 -8.806 1.00 0.00 C ATOM 363 C LEU A 24 6.833 1.695 -9.422 1.00 0.00 C ATOM 364 O LEU A 24 7.976 1.953 -9.054 1.00 0.00 O ATOM 365 CB LEU A 24 5.025 1.570 -7.728 1.00 0.00 C ATOM 366 CG LEU A 24 4.350 2.429 -6.655 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.963 2.946 -7.028 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.163 1.588 -5.404 1.00 0.00 C ATOM 0 H LEU A 24 3.764 2.276 -9.645 1.00 0.00 H new ATOM 0 HA LEU A 24 6.078 3.373 -8.417 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.292 0.901 -8.179 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.790 0.943 -7.270 1.00 0.00 H new ATOM 0 HG LEU A 24 5.005 3.290 -6.520 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.565 3.543 -6.208 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.033 3.562 -7.925 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.299 2.103 -7.218 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.683 2.188 -4.631 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.537 0.726 -5.635 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.134 1.246 -5.047 1.00 0.00 H new ATOM 380 N GLY A 25 6.568 0.704 -10.273 1.00 0.00 N ATOM 381 CA GLY A 25 7.628 -0.088 -10.875 1.00 0.00 C ATOM 382 C GLY A 25 8.242 -1.133 -9.937 1.00 0.00 C ATOM 383 O GLY A 25 9.460 -1.289 -9.911 1.00 0.00 O ATOM 0 H GLY A 25 5.626 0.434 -10.558 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.232 -0.594 -11.755 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.416 0.582 -11.220 1.00 0.00 H new ATOM 387 N CYS A 26 7.399 -1.861 -9.194 1.00 0.00 N ATOM 388 CA CYS A 26 7.751 -2.987 -8.321 1.00 0.00 C ATOM 389 C CYS A 26 8.627 -2.570 -7.134 1.00 0.00 C ATOM 390 O CYS A 26 8.174 -2.580 -5.987 1.00 0.00 O ATOM 391 CB CYS A 26 8.342 -4.185 -9.051 1.00 0.00 C ATOM 392 SG CYS A 26 7.514 -4.709 -10.587 1.00 0.00 S ATOM 0 H CYS A 26 6.397 -1.669 -9.186 1.00 0.00 H new ATOM 0 HA CYS A 26 6.794 -3.322 -7.922 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.382 -3.959 -9.287 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.348 -5.031 -8.364 1.00 0.00 H new ATOM 397 N ASP A 27 9.877 -2.189 -7.398 1.00 0.00 N ATOM 398 CA ASP A 27 10.910 -2.001 -6.385 1.00 0.00 C ATOM 399 C ASP A 27 10.779 -0.669 -5.636 1.00 0.00 C ATOM 400 O ASP A 27 11.667 -0.287 -4.879 1.00 0.00 O ATOM 401 CB ASP A 27 12.298 -2.186 -7.016 1.00 0.00 C ATOM 402 CG ASP A 27 12.557 -3.624 -7.453 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.195 -4.540 -6.679 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.154 -3.795 -8.535 1.00 0.00 O ATOM 0 H ASP A 27 10.205 -1.999 -8.345 1.00 0.00 H new ATOM 0 HA ASP A 27 10.774 -2.767 -5.622 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.392 -1.526 -7.878 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.062 -1.885 -6.299 1.00 0.00 H new ATOM 409 N ALA A 28 9.656 0.035 -5.808 1.00 0.00 N ATOM 410 CA ALA A 28 9.239 1.074 -4.878 1.00 0.00 C ATOM 411 C ALA A 28 8.588 0.449 -3.637 1.00 0.00 C ATOM 412 O ALA A 28 8.543 1.092 -2.590 1.00 0.00 O ATOM 413 CB ALA A 28 8.274 2.032 -5.574 1.00 0.00 C ATOM 0 H ALA A 28 9.018 -0.102 -6.592 1.00 0.00 H new ATOM 0 HA ALA A 28 10.114 1.636 -4.553 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.964 2.808 -4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.770 2.491 -6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.398 1.481 -5.916 1.00 0.00 H new ATOM 419 N CYS A 29 8.062 -0.777 -3.759 1.00 0.00 N ATOM 420 CA CYS A 29 7.526 -1.552 -2.645 1.00 0.00 C ATOM 421 C CYS A 29 8.495 -2.688 -2.309 1.00 0.00 C ATOM 422 O CYS A 29 8.843 -2.887 -1.147 1.00 0.00 O ATOM 423 CB CYS A 29 6.170 -2.119 -2.986 1.00 0.00 C ATOM 424 SG CYS A 29 4.884 -0.848 -3.106 1.00 0.00 S ATOM 0 H CYS A 29 7.998 -1.262 -4.654 1.00 0.00 H new ATOM 0 HA CYS A 29 7.412 -0.895 -1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.234 -2.655 -3.933 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.885 -2.847 -2.226 1.00 0.00 H new ATOM 429 N HIS A 30 8.894 -3.458 -3.326 1.00 0.00 N ATOM 430 CA HIS A 30 9.823 -4.571 -3.195 1.00 0.00 C ATOM 431 C HIS A 30 11.274 -4.072 -3.266 1.00 0.00 C ATOM 432 O HIS A 30 11.508 -2.868 -3.191 1.00 0.00 O ATOM 433 CB HIS A 30 9.462 -5.590 -4.281 1.00 0.00 C ATOM 434 CG HIS A 30 8.102 -6.203 -4.049 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.800 -7.157 -3.103 1.00 0.00 N ATOM 436 CD2 HIS A 30 6.979 -5.993 -4.801 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.528 -7.537 -3.313 1.00 0.00 C ATOM 438 NE2 HIS A 30 5.979 -6.853 -4.332 1.00 0.00 N ATOM 0 H HIS A 30 8.569 -3.317 -4.283 1.00 0.00 H new ATOM 0 HA HIS A 30 9.742 -5.059 -2.224 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.479 -5.103 -5.256 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.216 -6.377 -4.305 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.425 -7.510 -2.378 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.881 -5.288 -5.613 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.014 -8.293 -2.738 1.00 0.00 H new ATOM 446 N GLU A 31 12.248 -4.985 -3.371 1.00 0.00 N ATOM 447 CA GLU A 31 13.664 -4.644 -3.292 1.00 0.00 C ATOM 448 C GLU A 31 14.535 -5.600 -4.119 1.00 0.00 C ATOM 449 O GLU A 31 15.431 -6.263 -3.601 1.00 0.00 O ATOM 450 CB GLU A 31 14.089 -4.545 -1.815 1.00 0.00 C ATOM 451 CG GLU A 31 13.643 -5.740 -0.954 1.00 0.00 C ATOM 452 CD GLU A 31 14.077 -5.602 0.502 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.047 -4.852 0.752 1.00 0.00 O ATOM 454 OE2 GLU A 31 13.424 -6.253 1.346 1.00 0.00 O ATOM 0 H GLU A 31 12.071 -5.979 -3.513 1.00 0.00 H new ATOM 0 HA GLU A 31 13.821 -3.665 -3.744 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.174 -4.459 -1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 31 13.677 -3.630 -1.390 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.558 -5.832 -1.000 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.059 -6.658 -1.369 1.00 0.00 H new ATOM 461 N GLY A 32 14.309 -5.635 -5.432 1.00 0.00 N ATOM 462 CA GLY A 32 15.217 -6.260 -6.382 1.00 0.00 C ATOM 463 C GLY A 32 15.120 -7.779 -6.329 1.00 0.00 C ATOM 464 O GLY A 32 16.124 -8.454 -6.117 1.00 0.00 O ATOM 0 H GLY A 32 13.482 -5.225 -5.866 1.00 0.00 H new ATOM 0 HA2 GLY A 32 14.986 -5.914 -7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.240 -5.952 -6.166 1.00 0.00 H new ATOM 468 N THR A 33 13.904 -8.285 -6.567 1.00 0.00 N ATOM 469 CA THR A 33 13.432 -9.673 -6.556 1.00 0.00 C ATOM 470 C THR A 33 12.345 -9.776 -5.480 1.00 0.00 C ATOM 471 O THR A 33 12.671 -9.858 -4.297 1.00 0.00 O ATOM 472 CB THR A 33 14.529 -10.733 -6.348 1.00 0.00 C ATOM 473 OG1 THR A 33 15.478 -10.670 -7.393 1.00 0.00 O ATOM 474 CG2 THR A 33 13.952 -12.154 -6.371 1.00 0.00 C ATOM 0 H THR A 33 13.137 -7.654 -6.800 1.00 0.00 H new ATOM 0 HA THR A 33 13.043 -9.901 -7.548 1.00 0.00 H new ATOM 0 HB THR A 33 14.983 -10.523 -5.380 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.094 -9.926 -7.231 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.755 -12.875 -6.221 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.215 -12.261 -5.575 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.475 -12.337 -7.334 1.00 0.00 H new ATOM 482 N PRO A 34 11.057 -9.738 -5.851 1.00 0.00 N ATOM 483 CA PRO A 34 9.969 -9.779 -4.889 1.00 0.00 C ATOM 484 C PRO A 34 9.789 -11.197 -4.339 1.00 0.00 C ATOM 485 O PRO A 34 10.320 -12.160 -4.888 1.00 0.00 O ATOM 486 CB PRO A 34 8.741 -9.312 -5.669 1.00 0.00 C ATOM 487 CG PRO A 34 9.027 -9.806 -7.084 1.00 0.00 C ATOM 488 CD PRO A 34 10.542 -9.650 -7.208 1.00 0.00 C ATOM 0 HA PRO A 34 10.153 -9.147 -4.020 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.822 -9.741 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.629 -8.228 -5.635 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.716 -10.842 -7.219 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.499 -9.214 -7.832 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.966 -10.431 -7.839 1.00 0.00 H new ATOM 0 HD3 PRO A 34 10.802 -8.695 -7.665 1.00 0.00 H new ATOM 496 N ALA A 35 9.019 -11.318 -3.253 1.00 0.00 N ATOM 497 CA ALA A 35 8.754 -12.591 -2.590 1.00 0.00 C ATOM 498 C ALA A 35 7.466 -12.515 -1.775 1.00 0.00 C ATOM 499 O ALA A 35 6.605 -13.383 -1.868 1.00 0.00 O ATOM 500 CB ALA A 35 9.944 -12.982 -1.708 1.00 0.00 C ATOM 0 H ALA A 35 8.559 -10.524 -2.808 1.00 0.00 H new ATOM 0 HA ALA A 35 8.622 -13.363 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.736 -13.933 -1.218 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.838 -13.079 -2.325 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.106 -12.212 -0.953 1.00 0.00 H new ATOM 506 N LYS A 36 7.367 -11.452 -0.980 1.00 0.00 N ATOM 507 CA LYS A 36 6.261 -10.999 -0.153 1.00 0.00 C ATOM 508 C LYS A 36 6.639 -9.599 0.351 1.00 0.00 C ATOM 509 O LYS A 36 7.721 -9.123 0.004 1.00 0.00 O ATOM 510 CB LYS A 36 5.990 -12.015 0.963 1.00 0.00 C ATOM 511 CG LYS A 36 7.087 -12.105 2.038 1.00 0.00 C ATOM 512 CD LYS A 36 6.650 -11.482 3.372 1.00 0.00 C ATOM 513 CE LYS A 36 5.622 -12.315 4.159 1.00 0.00 C ATOM 514 NZ LYS A 36 6.248 -13.396 4.947 1.00 0.00 N ATOM 0 H LYS A 36 8.158 -10.814 -0.893 1.00 0.00 H new ATOM 0 HA LYS A 36 5.323 -10.929 -0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.048 -11.758 1.447 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.860 -13.000 0.514 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.351 -13.150 2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.985 -11.600 1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.532 -11.333 3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.227 -10.496 3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.065 -11.659 4.828 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.902 -12.748 3.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.512 -13.925 5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.758 -14.040 4.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.915 -12.985 5.631 1.00 0.00 H new ATOM 528 N ILE A 37 5.795 -8.960 1.168 1.00 0.00 N ATOM 529 CA ILE A 37 6.150 -7.772 1.946 1.00 0.00 C ATOM 530 C ILE A 37 5.534 -7.959 3.333 1.00 0.00 C ATOM 531 O ILE A 37 4.455 -8.538 3.446 1.00 0.00 O ATOM 532 CB ILE A 37 5.640 -6.481 1.276 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.152 -6.393 -0.169 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.078 -5.243 2.080 1.00 0.00 C ATOM 535 CD1 ILE A 37 5.889 -5.039 -0.826 1.00 0.00 C ATOM 0 H ILE A 37 4.830 -9.260 1.308 1.00 0.00 H new ATOM 0 HA ILE A 37 7.233 -7.665 2.012 1.00 0.00 H new ATOM 0 HB ILE A 37 4.550 -6.508 1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.224 -6.591 -0.179 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.678 -7.175 -0.763 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.708 -4.342 1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.670 -5.301 3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.166 -5.208 2.130 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.277 -5.047 -1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.816 -4.847 -0.847 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.386 -4.255 -0.255 1.00 0.00 H new ATOM 547 N ALA A 38 6.227 -7.528 4.390 1.00 0.00 N ATOM 548 CA ALA A 38 5.754 -7.664 5.763 1.00 0.00 C ATOM 549 C ALA A 38 4.663 -6.631 6.058 1.00 0.00 C ATOM 550 O ALA A 38 4.883 -5.679 6.809 1.00 0.00 O ATOM 551 CB ALA A 38 6.941 -7.548 6.726 1.00 0.00 C ATOM 0 H ALA A 38 7.137 -7.073 4.313 1.00 0.00 H new ATOM 0 HA ALA A 38 5.304 -8.647 5.903 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.588 -7.650 7.752 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.663 -8.336 6.511 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.418 -6.576 6.601 1.00 0.00 H new ATOM 557 N ILE A 39 3.491 -6.824 5.451 1.00 0.00 N ATOM 558 CA ILE A 39 2.291 -6.040 5.696 1.00 0.00 C ATOM 559 C ILE A 39 1.401 -6.812 6.674 1.00 0.00 C ATOM 560 O ILE A 39 0.948 -7.907 6.361 1.00 0.00 O ATOM 561 CB ILE A 39 1.577 -5.764 4.364 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.459 -4.983 3.374 1.00 0.00 C ATOM 563 CG2 ILE A 39 0.244 -5.032 4.578 1.00 0.00 C ATOM 564 CD1 ILE A 39 3.015 -3.653 3.896 1.00 0.00 C ATOM 0 H ILE A 39 3.352 -7.555 4.754 1.00 0.00 H new ATOM 0 HA ILE A 39 2.538 -5.075 6.139 1.00 0.00 H new ATOM 0 HB ILE A 39 1.371 -6.740 3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.296 -5.617 3.081 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.878 -4.786 2.473 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.232 -4.854 3.614 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.411 -5.643 5.199 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.428 -4.079 5.073 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.622 -3.183 3.122 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.189 -2.992 4.160 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.630 -3.836 4.777 1.00 0.00 H new ATOM 576 N ASP A 40 1.163 -6.217 7.845 1.00 0.00 N ATOM 577 CA ASP A 40 0.337 -6.740 8.930 1.00 0.00 C ATOM 578 C ASP A 40 -0.010 -5.543 9.806 1.00 0.00 C ATOM 579 O ASP A 40 -1.155 -5.126 9.947 1.00 0.00 O ATOM 580 CB ASP A 40 1.134 -7.754 9.772 1.00 0.00 C ATOM 581 CG ASP A 40 0.977 -9.193 9.302 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.173 -9.677 9.357 1.00 0.00 O ATOM 583 OD2 ASP A 40 2.021 -9.795 8.970 1.00 0.00 O ATOM 0 H ASP A 40 1.565 -5.307 8.072 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.548 -7.242 8.538 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.190 -7.485 9.746 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.813 -7.683 10.811 1.00 0.00 H new ATOM 588 N LYS A 41 1.040 -4.952 10.368 1.00 0.00 N ATOM 589 CA LYS A 41 1.023 -3.710 11.110 1.00 0.00 C ATOM 590 C LYS A 41 2.474 -3.237 11.132 1.00 0.00 C ATOM 591 O LYS A 41 3.349 -3.937 10.624 1.00 0.00 O ATOM 592 CB LYS A 41 0.468 -3.944 12.527 1.00 0.00 C ATOM 593 CG LYS A 41 -0.632 -2.935 12.877 1.00 0.00 C ATOM 594 CD LYS A 41 -1.113 -3.177 14.314 1.00 0.00 C ATOM 595 CE LYS A 41 -2.226 -2.188 14.695 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.738 -2.430 16.060 1.00 0.00 N ATOM 0 H LYS A 41 1.975 -5.355 10.311 1.00 0.00 H new ATOM 0 HA LYS A 41 0.377 -2.958 10.657 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.070 -4.956 12.600 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.278 -3.867 13.253 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.253 -1.918 12.776 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.466 -3.035 12.182 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.480 -4.199 14.411 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.276 -3.072 15.004 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.845 -1.169 14.626 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.045 -2.271 13.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.487 -1.742 16.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.125 -3.393 16.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.963 -2.326 16.745 1.00 0.00 H new ATOM 610 N LYS A 42 2.728 -2.065 11.715 1.00 0.00 N ATOM 611 CA LYS A 42 4.060 -1.531 11.974 1.00 0.00 C ATOM 612 C LYS A 42 4.804 -1.088 10.708 1.00 0.00 C ATOM 613 O LYS A 42 5.382 -0.008 10.726 1.00 0.00 O ATOM 614 CB LYS A 42 4.867 -2.471 12.885 1.00 0.00 C ATOM 615 CG LYS A 42 6.172 -1.820 13.372 1.00 0.00 C ATOM 616 CD LYS A 42 6.571 -2.300 14.778 1.00 0.00 C ATOM 617 CE LYS A 42 5.745 -1.591 15.867 1.00 0.00 C ATOM 618 NZ LYS A 42 6.125 -2.019 17.230 1.00 0.00 N ATOM 0 H LYS A 42 1.984 -1.442 12.030 1.00 0.00 H new ATOM 0 HA LYS A 42 3.930 -0.601 12.528 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.259 -2.753 13.745 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.099 -3.389 12.345 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.974 -2.049 12.670 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.055 -0.736 13.379 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.425 -3.378 14.852 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.632 -2.110 14.942 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.879 -0.513 15.777 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.686 -1.795 15.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.542 -1.514 17.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.973 -3.043 17.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.128 -1.801 17.395 1.00 0.00 H new ATOM 632 N SER A 43 4.784 -1.857 9.618 1.00 0.00 N ATOM 633 CA SER A 43 5.266 -1.407 8.319 1.00 0.00 C ATOM 634 C SER A 43 4.211 -0.495 7.689 1.00 0.00 C ATOM 635 O SER A 43 4.427 0.714 7.567 1.00 0.00 O ATOM 636 CB SER A 43 5.591 -2.621 7.431 1.00 0.00 C ATOM 637 OG SER A 43 6.150 -3.661 8.208 1.00 0.00 O ATOM 0 H SER A 43 4.430 -2.814 9.616 1.00 0.00 H new ATOM 0 HA SER A 43 6.188 -0.835 8.430 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.685 -2.973 6.938 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.288 -2.329 6.646 1.00 0.00 H new ATOM 0 HG SER A 43 5.825 -4.525 7.880 1.00 0.00 H new ATOM 643 N ALA A 44 3.066 -1.094 7.311 1.00 0.00 N ATOM 644 CA ALA A 44 1.949 -0.502 6.565 1.00 0.00 C ATOM 645 C ALA A 44 1.729 0.954 6.958 1.00 0.00 C ATOM 646 O ALA A 44 1.691 1.887 6.164 1.00 0.00 O ATOM 647 CB ALA A 44 0.681 -1.311 6.860 1.00 0.00 C ATOM 0 H ALA A 44 2.889 -2.073 7.537 1.00 0.00 H new ATOM 0 HA ALA A 44 2.183 -0.529 5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.159 -0.883 6.313 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.828 -2.345 6.548 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.471 -1.281 7.929 1.00 0.00 H new ATOM 653 N HIS A 45 1.590 1.134 8.253 1.00 0.00 N ATOM 654 CA HIS A 45 1.069 2.354 8.825 1.00 0.00 C ATOM 655 C HIS A 45 2.139 3.417 9.050 1.00 0.00 C ATOM 656 O HIS A 45 1.808 4.518 9.499 1.00 0.00 O ATOM 657 CB HIS A 45 0.339 1.995 10.116 1.00 0.00 C ATOM 658 CG HIS A 45 -1.155 1.946 9.944 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.033 2.454 10.862 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.878 1.538 8.844 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.255 2.351 10.336 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.229 1.808 9.104 1.00 0.00 N ATOM 0 H HIS A 45 1.839 0.428 8.946 1.00 0.00 H new ATOM 0 HA HIS A 45 0.376 2.808 8.116 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.692 1.027 10.471 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.588 2.726 10.885 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.798 2.839 11.777 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.477 1.092 7.946 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.158 2.666 10.839 1.00 0.00 H new ATOM 670 N LYS A 46 3.398 3.084 8.776 1.00 0.00 N ATOM 671 CA LYS A 46 4.545 3.800 9.297 1.00 0.00 C ATOM 672 C LYS A 46 5.429 4.241 8.141 1.00 0.00 C ATOM 673 O LYS A 46 5.730 5.426 8.026 1.00 0.00 O ATOM 674 CB LYS A 46 5.296 2.863 10.245 1.00 0.00 C ATOM 675 CG LYS A 46 6.257 3.608 11.169 1.00 0.00 C ATOM 676 CD LYS A 46 5.547 3.972 12.483 1.00 0.00 C ATOM 677 CE LYS A 46 6.330 4.987 13.328 1.00 0.00 C ATOM 678 NZ LYS A 46 7.720 4.562 13.594 1.00 0.00 N ATOM 0 H LYS A 46 3.647 2.297 8.177 1.00 0.00 H new ATOM 0 HA LYS A 46 4.238 4.692 9.843 1.00 0.00 H new ATOM 0 HB2 LYS A 46 4.576 2.308 10.847 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.854 2.132 9.660 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.129 2.988 11.377 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.618 4.512 10.679 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.562 4.380 12.256 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.390 3.066 13.068 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.341 5.948 12.814 1.00 0.00 H new ATOM 0 HE3 LYS A 46 5.814 5.138 14.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.174 5.242 14.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.717 3.619 14.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.249 4.525 12.699 1.00 0.00 H new ATOM 692 N ASP A 47 5.837 3.282 7.305 1.00 0.00 N ATOM 693 CA ASP A 47 6.606 3.561 6.104 1.00 0.00 C ATOM 694 C ASP A 47 6.511 2.384 5.143 1.00 0.00 C ATOM 695 O ASP A 47 7.472 1.660 4.895 1.00 0.00 O ATOM 696 CB ASP A 47 8.052 3.956 6.435 1.00 0.00 C ATOM 697 CG ASP A 47 8.751 4.540 5.214 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.028 5.095 4.357 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.997 4.469 5.189 1.00 0.00 O ATOM 0 H ASP A 47 5.640 2.292 7.448 1.00 0.00 H new ATOM 0 HA ASP A 47 6.177 4.428 5.601 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.057 4.685 7.245 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.600 3.082 6.789 1.00 0.00 H new ATOM 704 N ALA A 48 5.292 2.170 4.649 1.00 0.00 N ATOM 705 CA ALA A 48 4.974 1.133 3.683 1.00 0.00 C ATOM 706 C ALA A 48 3.713 1.523 2.916 1.00 0.00 C ATOM 707 O ALA A 48 3.731 1.550 1.690 1.00 0.00 O ATOM 708 CB ALA A 48 4.784 -0.186 4.421 1.00 0.00 C ATOM 0 H ALA A 48 4.483 2.729 4.919 1.00 0.00 H new ATOM 0 HA ALA A 48 5.786 1.018 2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.545 -0.972 3.705 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.702 -0.443 4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.969 -0.088 5.138 1.00 0.00 H new ATOM 714 N CYS A 49 2.623 1.825 3.632 1.00 0.00 N ATOM 715 CA CYS A 49 1.390 2.328 3.048 1.00 0.00 C ATOM 716 C CYS A 49 1.305 3.847 3.239 1.00 0.00 C ATOM 717 O CYS A 49 1.519 4.578 2.276 1.00 0.00 O ATOM 718 CB CYS A 49 0.146 1.590 3.504 1.00 0.00 C ATOM 719 SG CYS A 49 0.133 -0.207 3.275 1.00 0.00 S ATOM 0 H CYS A 49 2.580 1.723 4.646 1.00 0.00 H new ATOM 0 HA CYS A 49 1.426 2.123 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.004 1.799 4.563 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.710 2.006 2.973 1.00 0.00 H new ATOM 724 N LYS A 50 0.986 4.335 4.453 1.00 0.00 N ATOM 725 CA LYS A 50 0.758 5.757 4.731 1.00 0.00 C ATOM 726 C LYS A 50 1.719 6.712 4.007 1.00 0.00 C ATOM 727 O LYS A 50 1.279 7.663 3.362 1.00 0.00 O ATOM 728 CB LYS A 50 0.828 6.002 6.244 1.00 0.00 C ATOM 729 CG LYS A 50 -0.432 5.516 6.978 1.00 0.00 C ATOM 730 CD LYS A 50 -1.220 6.659 7.636 1.00 0.00 C ATOM 731 CE LYS A 50 -0.444 7.436 8.720 1.00 0.00 C ATOM 732 NZ LYS A 50 0.133 6.565 9.767 1.00 0.00 N ATOM 0 H LYS A 50 0.879 3.741 5.275 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.234 5.983 4.341 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.701 5.492 6.651 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.965 7.067 6.430 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.079 4.995 6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.145 4.793 7.741 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.534 7.359 6.861 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.126 6.248 8.081 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.358 8.003 8.247 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.113 8.159 9.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.537 7.153 10.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.612 5.956 10.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.880 5.972 9.353 1.00 0.00 H new ATOM 746 N THR A 51 3.027 6.515 4.175 1.00 0.00 N ATOM 747 CA THR A 51 4.032 7.467 3.730 1.00 0.00 C ATOM 748 C THR A 51 3.915 7.767 2.232 1.00 0.00 C ATOM 749 O THR A 51 3.699 8.922 1.857 1.00 0.00 O ATOM 750 CB THR A 51 5.406 6.982 4.197 1.00 0.00 C ATOM 751 OG1 THR A 51 5.243 6.695 5.571 1.00 0.00 O ATOM 752 CG2 THR A 51 6.478 8.062 4.033 1.00 0.00 C ATOM 0 H THR A 51 3.415 5.686 4.626 1.00 0.00 H new ATOM 0 HA THR A 51 3.868 8.441 4.190 1.00 0.00 H new ATOM 0 HB THR A 51 5.734 6.124 3.611 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.122 6.560 5.983 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.438 7.677 4.376 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.554 8.343 2.982 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.206 8.937 4.623 1.00 0.00 H new ATOM 760 N CYS A 52 3.927 6.743 1.371 1.00 0.00 N ATOM 761 CA CYS A 52 3.723 6.926 -0.068 1.00 0.00 C ATOM 762 C CYS A 52 2.226 7.108 -0.401 1.00 0.00 C ATOM 763 O CYS A 52 1.745 6.708 -1.457 1.00 0.00 O ATOM 764 CB CYS A 52 4.339 5.765 -0.814 1.00 0.00 C ATOM 765 SG CYS A 52 4.401 6.129 -2.605 1.00 0.00 S ATOM 0 H CYS A 52 4.077 5.773 1.650 1.00 0.00 H new ATOM 0 HA CYS A 52 4.221 7.840 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.345 5.574 -0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.757 4.860 -0.639 1.00 0.00 H new ATOM 770 N HIS A 53 1.460 7.724 0.502 1.00 0.00 N ATOM 771 CA HIS A 53 0.067 8.082 0.292 1.00 0.00 C ATOM 772 C HIS A 53 -0.225 9.479 0.850 1.00 0.00 C ATOM 773 O HIS A 53 -1.388 9.873 0.937 1.00 0.00 O ATOM 774 CB HIS A 53 -0.827 7.003 0.920 1.00 0.00 C ATOM 775 CG HIS A 53 -1.344 6.021 -0.093 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.620 6.017 -0.599 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.642 5.019 -0.711 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.682 5.040 -1.513 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.501 4.405 -1.630 1.00 0.00 N ATOM 0 H HIS A 53 1.807 7.992 1.423 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.149 8.125 -0.776 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.263 6.468 1.684 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.669 7.480 1.421 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.380 6.642 -0.329 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.387 4.752 -0.523 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.566 4.793 -2.083 1.00 0.00 H new ATOM 787 N LYS A 54 0.804 10.237 1.255 1.00 0.00 N ATOM 788 CA LYS A 54 0.583 11.541 1.860 1.00 0.00 C ATOM 789 C LYS A 54 0.430 12.652 0.824 1.00 0.00 C ATOM 790 O LYS A 54 -0.476 13.473 0.953 1.00 0.00 O ATOM 791 CB LYS A 54 1.686 11.863 2.864 1.00 0.00 C ATOM 792 CG LYS A 54 1.697 10.807 3.978 1.00 0.00 C ATOM 793 CD LYS A 54 1.991 11.426 5.346 1.00 0.00 C ATOM 794 CE LYS A 54 0.716 11.854 6.096 1.00 0.00 C ATOM 795 NZ LYS A 54 -0.191 12.718 5.303 1.00 0.00 N ATOM 0 H LYS A 54 1.784 9.966 1.172 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.366 11.489 2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.653 11.885 2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.525 12.853 3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.732 10.301 4.008 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.448 10.049 3.753 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.540 10.707 5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.638 12.293 5.215 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.172 10.961 6.405 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.002 12.383 7.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.982 13.033 5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 0.333 13.547 4.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.562 12.181 4.493 1.00 0.00 H new ATOM 809 N SER A 55 1.342 12.716 -0.147 1.00 0.00 N ATOM 810 CA SER A 55 1.313 13.735 -1.191 1.00 0.00 C ATOM 811 C SER A 55 0.448 13.234 -2.348 1.00 0.00 C ATOM 812 O SER A 55 -0.532 13.867 -2.731 1.00 0.00 O ATOM 813 CB SER A 55 2.749 14.063 -1.629 1.00 0.00 C ATOM 814 OG SER A 55 2.765 15.114 -2.573 1.00 0.00 O ATOM 0 H SER A 55 2.120 12.062 -0.230 1.00 0.00 H new ATOM 0 HA SER A 55 0.871 14.660 -0.820 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.343 14.342 -0.759 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.213 13.176 -2.060 1.00 0.00 H new ATOM 0 HG SER A 55 3.690 15.305 -2.834 1.00 0.00 H new ATOM 820 N ASN A 56 0.810 12.070 -2.887 1.00 0.00 N ATOM 821 CA ASN A 56 0.059 11.376 -3.917 1.00 0.00 C ATOM 822 C ASN A 56 -1.114 10.648 -3.267 1.00 0.00 C ATOM 823 O ASN A 56 -0.932 10.028 -2.221 1.00 0.00 O ATOM 824 CB ASN A 56 0.981 10.378 -4.629 1.00 0.00 C ATOM 825 CG ASN A 56 1.581 9.372 -3.648 1.00 0.00 C ATOM 826 OD1 ASN A 56 2.352 9.751 -2.768 1.00 0.00 O ATOM 827 ND2 ASN A 56 1.214 8.102 -3.768 1.00 0.00 N ATOM 0 H ASN A 56 1.657 11.576 -2.607 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.323 12.086 -4.651 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.420 9.847 -5.398 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.782 10.918 -5.134 1.00 0.00 H new ATOM 0 HD21 ASN A 56 1.574 7.404 -3.117 1.00 0.00 H new ATOM 0 HD22 ASN A 56 0.572 7.825 -4.511 1.00 0.00 H new ATOM 834 N ASN A 57 -2.282 10.691 -3.917 1.00 0.00 N ATOM 835 CA ASN A 57 -3.579 10.158 -3.491 1.00 0.00 C ATOM 836 C ASN A 57 -4.384 11.236 -2.771 1.00 0.00 C ATOM 837 O ASN A 57 -4.015 11.679 -1.686 1.00 0.00 O ATOM 838 CB ASN A 57 -3.537 8.893 -2.619 1.00 0.00 C ATOM 839 CG ASN A 57 -2.953 7.685 -3.333 1.00 0.00 C ATOM 840 OD1 ASN A 57 -3.688 6.880 -3.892 1.00 0.00 O ATOM 841 ND2 ASN A 57 -1.640 7.510 -3.262 1.00 0.00 N ATOM 0 H ASN A 57 -2.349 11.137 -4.832 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.057 9.851 -4.421 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.948 9.097 -1.725 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -4.548 8.656 -2.287 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -1.212 6.684 -3.681 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.058 8.201 -2.789 1.00 0.00 H new ATOM 848 N GLY A 58 -5.513 11.621 -3.371 1.00 0.00 N ATOM 849 CA GLY A 58 -6.468 12.569 -2.816 1.00 0.00 C ATOM 850 C GLY A 58 -6.744 12.379 -1.318 1.00 0.00 C ATOM 851 O GLY A 58 -6.509 13.302 -0.541 1.00 0.00 O ATOM 0 H GLY A 58 -5.792 11.267 -4.286 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.096 13.580 -2.980 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.408 12.482 -3.361 1.00 0.00 H new ATOM 855 N PRO A 59 -7.270 11.223 -0.875 1.00 0.00 N ATOM 856 CA PRO A 59 -7.766 11.062 0.489 1.00 0.00 C ATOM 857 C PRO A 59 -6.648 10.770 1.502 1.00 0.00 C ATOM 858 O PRO A 59 -6.727 9.841 2.304 1.00 0.00 O ATOM 859 CB PRO A 59 -8.786 9.934 0.394 1.00 0.00 C ATOM 860 CG PRO A 59 -8.208 9.045 -0.707 1.00 0.00 C ATOM 861 CD PRO A 59 -7.642 10.073 -1.688 1.00 0.00 C ATOM 0 HA PRO A 59 -8.212 11.982 0.867 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.884 9.397 1.337 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.777 10.306 0.135 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -7.436 8.376 -0.327 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.972 8.419 -1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.779 9.673 -2.221 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.382 10.347 -2.440 1.00 0.00 H new ATOM 869 N THR A 60 -5.636 11.632 1.518 1.00 0.00 N ATOM 870 CA THR A 60 -4.503 11.607 2.441 1.00 0.00 C ATOM 871 C THR A 60 -4.939 11.729 3.908 1.00 0.00 C ATOM 872 O THR A 60 -4.192 11.353 4.811 1.00 0.00 O ATOM 873 CB THR A 60 -3.528 12.716 2.011 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.359 12.770 2.808 1.00 0.00 O ATOM 875 CG2 THR A 60 -4.146 14.121 2.029 1.00 0.00 C ATOM 0 H THR A 60 -5.580 12.406 0.856 1.00 0.00 H new ATOM 0 HA THR A 60 -4.001 10.641 2.389 1.00 0.00 H new ATOM 0 HB THR A 60 -3.275 12.438 0.988 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.624 13.153 2.285 1.00 0.00 H new ATOM 0 HG21 THR A 60 -3.400 14.851 1.714 1.00 0.00 H new ATOM 0 HG22 THR A 60 -4.996 14.154 1.347 1.00 0.00 H new ATOM 0 HG23 THR A 60 -4.482 14.358 3.039 1.00 0.00 H new ATOM 883 N LYS A 61 -6.147 12.262 4.140 1.00 0.00 N ATOM 884 CA LYS A 61 -6.700 12.594 5.447 1.00 0.00 C ATOM 885 C LYS A 61 -6.432 11.544 6.530 1.00 0.00 C ATOM 886 O LYS A 61 -5.915 11.875 7.594 1.00 0.00 O ATOM 887 CB LYS A 61 -8.170 13.011 5.307 1.00 0.00 C ATOM 888 CG LYS A 61 -9.054 11.836 4.920 1.00 0.00 C ATOM 889 CD LYS A 61 -10.474 12.281 4.554 1.00 0.00 C ATOM 890 CE LYS A 61 -11.318 11.050 4.194 1.00 0.00 C ATOM 891 NZ LYS A 61 -12.717 11.395 3.868 1.00 0.00 N ATOM 0 H LYS A 61 -6.791 12.481 3.380 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.156 13.459 5.826 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.519 13.434 6.249 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.256 13.794 4.554 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.609 11.311 4.074 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.098 11.128 5.747 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.927 12.814 5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.444 12.974 3.713 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.866 10.540 3.343 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.306 10.349 5.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -13.242 10.529 3.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -13.161 11.857 4.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -12.734 12.042 3.054 1.00 0.00 H new ATOM 905 N CYS A 62 -6.798 10.297 6.225 1.00 0.00 N ATOM 906 CA CYS A 62 -6.692 9.094 7.046 1.00 0.00 C ATOM 907 C CYS A 62 -7.544 8.007 6.385 1.00 0.00 C ATOM 908 O CYS A 62 -7.017 7.030 5.853 1.00 0.00 O ATOM 909 CB CYS A 62 -7.102 9.313 8.494 1.00 0.00 C ATOM 910 SG CYS A 62 -7.520 7.757 9.351 1.00 0.00 S ATOM 0 H CYS A 62 -7.212 10.088 5.317 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.645 8.794 7.095 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.290 9.809 9.026 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.961 9.983 8.527 1.00 0.00 H new ATOM 915 N GLY A 63 -8.865 8.202 6.384 1.00 0.00 N ATOM 916 CA GLY A 63 -9.813 7.292 5.760 1.00 0.00 C ATOM 917 C GLY A 63 -9.722 7.396 4.240 1.00 0.00 C ATOM 918 O GLY A 63 -10.584 8.015 3.617 1.00 0.00 O ATOM 0 H GLY A 63 -9.307 9.009 6.824 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.607 6.269 6.075 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.825 7.529 6.088 1.00 0.00 H new ATOM 922 N GLY A 64 -8.655 6.829 3.670 1.00 0.00 N ATOM 923 CA GLY A 64 -8.379 6.811 2.241 1.00 0.00 C ATOM 924 C GLY A 64 -8.358 5.379 1.708 1.00 0.00 C ATOM 925 O GLY A 64 -9.192 5.012 0.887 1.00 0.00 O ATOM 0 H GLY A 64 -7.936 6.354 4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.137 7.389 1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.420 7.290 2.046 1.00 0.00 H new ATOM 929 N CYS A 65 -7.400 4.570 2.170 1.00 0.00 N ATOM 930 CA CYS A 65 -7.213 3.197 1.699 1.00 0.00 C ATOM 931 C CYS A 65 -8.388 2.319 2.129 1.00 0.00 C ATOM 932 O CYS A 65 -8.867 1.481 1.368 1.00 0.00 O ATOM 933 CB CYS A 65 -5.926 2.645 2.262 1.00 0.00 C ATOM 934 SG CYS A 65 -4.506 3.569 1.637 1.00 0.00 S ATOM 0 H CYS A 65 -6.730 4.852 2.885 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.164 3.199 0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.948 2.696 3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.828 1.593 1.994 1.00 0.00 H new ATOM 939 N HIS A 66 -8.816 2.493 3.382 1.00 0.00 N ATOM 940 CA HIS A 66 -9.895 1.728 3.981 1.00 0.00 C ATOM 941 C HIS A 66 -11.248 2.253 3.503 1.00 0.00 C ATOM 942 O HIS A 66 -11.506 3.457 3.552 1.00 0.00 O ATOM 943 CB HIS A 66 -9.781 1.800 5.503 1.00 0.00 C ATOM 944 CG HIS A 66 -8.492 1.223 6.030 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.138 -0.104 6.010 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.488 1.913 6.649 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.948 -0.212 6.628 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.507 0.993 7.035 1.00 0.00 N ATOM 0 H HIS A 66 -8.410 3.183 4.014 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.818 0.685 3.673 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.861 2.840 5.818 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.620 1.266 5.949 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.678 -0.867 5.602 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.457 2.980 6.812 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.418 -1.141 6.778 1.00 0.00 H new ATOM 956 N ILE A 67 -12.119 1.346 3.059 1.00 0.00 N ATOM 957 CA ILE A 67 -13.435 1.666 2.536 1.00 0.00 C ATOM 958 C ILE A 67 -14.395 1.744 3.725 1.00 0.00 C ATOM 959 O ILE A 67 -15.057 0.762 4.056 1.00 0.00 O ATOM 960 CB ILE A 67 -13.857 0.616 1.485 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.760 0.456 0.412 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.189 1.032 0.841 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.122 -0.561 -0.673 1.00 0.00 C ATOM 0 H ILE A 67 -11.918 0.346 3.056 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.442 2.626 2.020 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.991 -0.347 1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.573 1.423 -0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -11.832 0.149 0.894 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.483 0.288 0.100 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.959 1.102 1.610 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.072 2.001 0.356 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.309 -0.626 -1.396 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.281 -1.538 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.034 -0.244 -1.179 1.00 0.00 H new ATOM 975 N LYS A 68 -14.429 2.908 4.381 1.00 0.00 N ATOM 976 CA LYS A 68 -15.363 3.183 5.463 1.00 0.00 C ATOM 977 C LYS A 68 -16.802 2.954 4.991 1.00 0.00 C ATOM 978 O LYS A 68 -17.114 3.403 3.866 1.00 0.00 O ATOM 979 CB LYS A 68 -15.172 4.627 5.961 1.00 0.00 C ATOM 980 CG LYS A 68 -15.982 4.938 7.235 1.00 0.00 C ATOM 981 CD LYS A 68 -17.101 5.980 7.044 1.00 0.00 C ATOM 982 CE LYS A 68 -18.238 5.444 6.161 1.00 0.00 C ATOM 983 NZ LYS A 68 -19.414 6.331 6.110 1.00 0.00 N ATOM 984 OXT LYS A 68 -17.591 2.423 5.803 1.00 0.00 O ATOM 0 H LYS A 68 -13.804 3.686 4.171 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.166 2.501 6.290 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -14.114 4.800 6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -15.466 5.319 5.172 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -16.424 4.012 7.604 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -15.299 5.294 8.006 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -17.501 6.266 8.017 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -16.685 6.881 6.593 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -17.861 5.295 5.149 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -18.546 4.467 6.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -20.141 5.909 5.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -19.798 6.454 7.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -19.134 7.257 5.727 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.195 -7.119 -5.118 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.548 -9.765 -2.936 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.675 -9.232 -7.360 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.563 -4.444 -7.233 1.00 0.00 C HETATM 1003 CHD HEC A 69 2.991 -4.937 -2.643 1.00 0.00 C HETATM 1004 NA HEC A 69 4.572 -9.125 -5.132 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.217 -10.002 -4.142 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.660 -11.307 -4.554 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.289 -11.173 -5.772 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.202 -9.779 -6.155 1.00 0.00 C HETATM 1009 CMA HEC A 69 5.906 -12.311 -6.552 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.366 -12.594 -3.825 1.00 0.00 C HETATM 1011 CBA HEC A 69 2.898 -13.022 -3.958 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.455 -13.035 -5.417 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.805 -14.018 -6.102 1.00 0.00 O HETATM 1014 O2A HEC A 69 1.799 -12.049 -5.822 1.00 0.00 O HETATM 1015 NB HEC A 69 4.973 -6.881 -6.976 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.535 -7.880 -7.711 1.00 0.00 C HETATM 1017 C2B HEC A 69 5.992 -7.289 -8.951 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.624 -5.957 -8.941 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.004 -5.699 -7.661 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.802 -7.988 -10.019 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.793 -4.948 -10.065 1.00 0.00 C HETATM 1022 CBB HEC A 69 4.889 -5.243 -11.264 1.00 0.00 C HETATM 1023 NC HEC A 69 3.899 -5.068 -4.942 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.130 -4.181 -5.942 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.807 -2.868 -5.440 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.483 -3.001 -4.112 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.426 -4.413 -3.843 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.765 -1.583 -6.209 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.407 -1.900 -3.070 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.123 -1.071 -3.100 1.00 0.00 C HETATM 1031 ND HEC A 69 3.378 -7.317 -3.152 1.00 0.00 N HETATM 1032 C1D HEC A 69 2.972 -6.286 -2.369 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.496 -6.821 -1.125 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.634 -8.186 -1.194 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.205 -8.494 -2.489 1.00 0.00 C HETATM 1036 CMD HEC A 69 1.948 -6.004 0.023 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.278 -9.142 -0.083 1.00 0.00 C HETATM 1038 CBD HEC A 69 0.770 -9.225 0.156 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.491 -9.496 1.623 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.132 -8.525 2.320 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.642 -10.670 2.024 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.712 -5.309 0.372 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.075 -5.445 -0.313 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.662 -6.668 0.838 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.747 -1.383 -6.637 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.030 -1.662 -7.010 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.487 -0.768 -5.541 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.747 -8.328 -9.595 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.244 -8.845 -10.396 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 6.999 -7.296 -10.837 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.690 -12.778 -5.956 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.139 -13.050 -6.786 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.335 -11.927 -7.478 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.294 -8.293 -0.147 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.339 -10.017 -0.457 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.024 -0.588 -4.072 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.266 -1.722 -2.929 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.162 -0.311 -2.320 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.124 -6.230 -11.663 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.846 -5.219 -10.948 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.052 -4.491 -12.036 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.766 -14.014 -3.527 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.265 -12.340 -3.390 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 2.660 -10.134 -0.325 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.772 -8.826 0.836 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.008 -13.384 -4.215 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.612 -12.475 -2.770 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.645 -4.248 -1.873 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.559 -3.626 -7.954 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.179 -9.896 -8.062 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.282 -10.621 -2.315 1.00 0.00 H new HETATM 0 H2D HEC A 69 -0.199 -10.995 2.409 1.00 0.00 H new HETATM 0 H2A HEC A 69 1.596 -12.160 -6.774 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.128 2.899 -2.840 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.393 4.048 -5.187 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.609 1.178 -1.185 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.246 1.548 -0.712 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.390 4.857 -4.288 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.126 2.605 -3.166 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.842 3.163 -4.193 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.208 2.710 -4.048 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.275 1.951 -2.902 1.00 0.00 C HETATM 1083 C4A HEC A 70 -3.943 1.874 -2.351 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.515 1.304 -2.332 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.388 3.085 -4.914 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.132 4.312 -4.375 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.451 4.532 -5.103 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.589 5.610 -5.720 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.301 3.621 -5.015 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.174 1.647 -1.200 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.302 1.083 -0.697 1.00 0.00 C HETATM 1092 C2B HEC A 70 -1.915 0.299 0.450 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.542 0.365 0.573 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.086 1.241 -0.482 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.868 -0.486 1.300 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.364 -0.458 1.491 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.335 -1.957 1.169 1.00 0.00 C HETATM 1098 NC HEC A 70 0.951 3.112 -2.589 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.688 2.410 -1.693 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.080 2.698 -1.925 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.125 3.728 -2.844 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.762 3.947 -3.297 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.240 1.975 -1.261 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.351 4.472 -3.358 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.719 3.784 -3.233 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.030 4.258 -4.427 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.094 4.941 -4.814 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.274 5.745 -5.957 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.596 5.487 -6.236 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.082 4.547 -5.250 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.638 6.605 -6.801 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.362 6.097 -7.385 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.885 7.501 -7.070 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.016 8.339 -8.334 1.00 0.00 C HETATM 1115 O1D HEC A 70 -1.959 8.561 -8.967 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.156 8.743 -8.640 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.102 7.367 -6.175 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.413 5.983 -7.249 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.058 7.086 -7.589 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.174 2.098 -0.180 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.198 0.914 -1.509 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.181 2.394 -1.617 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.607 0.187 1.735 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.373 -1.232 0.686 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.318 -0.985 2.098 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.255 2.072 -2.107 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -6.928 0.605 -3.059 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.258 0.768 -1.418 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -3.855 7.428 -6.577 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.209 7.995 -6.372 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.931 3.583 -2.183 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.706 2.845 -3.787 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.492 4.435 -3.641 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.682 -2.334 1.281 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.669 -2.115 0.144 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.997 -2.489 1.853 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -7.321 4.184 -3.309 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.504 5.196 -4.484 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -1.717 6.143 -8.262 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -3.201 5.450 -7.640 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.043 3.287 -5.928 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.076 2.242 -4.974 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.148 5.539 -4.673 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.994 1.076 -0.075 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.407 0.685 -0.629 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.102 4.365 -5.952 1.00 0.00 H new HETATM 0 H2D HEC A 70 -4.106 9.272 -9.464 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.108 3.878 -5.508 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.872 1.404 8.051 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.425 -1.875 9.073 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.736 2.102 10.858 1.00 0.00 C HETATM 1152 CHC HEC A 71 -5.035 4.715 7.081 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.253 0.679 4.988 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.498 0.299 9.662 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.174 -1.014 9.891 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.767 -1.379 11.161 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.372 -0.252 11.672 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.243 0.800 10.692 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.958 -0.120 13.055 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.738 -2.735 11.843 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.120 -3.394 11.962 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.488 -3.712 13.411 1.00 0.00 C HETATM 1163 O1A HEC A 71 -7.641 -2.749 14.192 1.00 0.00 O HETATM 1164 O2A HEC A 71 -7.644 -4.911 13.717 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.734 3.101 8.826 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.443 3.153 9.986 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.803 4.534 10.214 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.231 5.276 9.203 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.627 4.343 8.285 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.656 5.037 11.353 1.00 0.00 C HETATM 1171 CAB HEC A 71 -6.009 6.774 9.137 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.792 7.221 9.950 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.244 2.513 6.338 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.464 3.838 6.193 1.00 0.00 C HETATM 1175 C2C HEC A 71 -4.042 4.244 4.881 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.583 3.116 4.240 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.664 2.012 5.198 1.00 0.00 C HETATM 1178 CMC HEC A 71 -4.246 5.635 4.307 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.173 3.071 2.775 1.00 0.00 C HETATM 1180 CBC HEC A 71 -1.985 3.980 2.452 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.957 -0.285 7.208 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.378 -0.344 5.961 1.00 0.00 C HETATM 1183 C2D HEC A 71 -2.944 -1.714 5.786 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.171 -2.397 6.955 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.900 -1.508 7.829 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.422 -2.345 4.528 1.00 0.00 C HETATM 1187 CAD HEC A 71 -2.621 -3.772 7.278 1.00 0.00 C HETATM 1188 CBD HEC A 71 -3.373 -4.976 6.696 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.487 -5.515 7.578 1.00 0.00 C HETATM 1190 O1D HEC A 71 -4.506 -5.199 8.787 1.00 0.00 O HETATM 1191 O2D HEC A 71 -5.308 -6.258 7.001 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.182 -2.285 3.749 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.525 -1.818 4.202 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.180 -3.390 4.719 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -5.312 5.862 4.274 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.738 6.366 4.936 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.835 5.676 3.298 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.640 4.570 11.305 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -7.181 4.786 12.302 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.764 6.119 11.277 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.751 -0.856 13.186 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.179 -0.290 13.798 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.368 0.882 13.182 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -3.796 -4.692 5.732 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -2.658 -5.777 6.507 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.242 5.012 2.690 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.122 3.675 3.044 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.744 3.901 1.392 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.933 6.948 10.996 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.897 6.732 9.565 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.678 8.302 9.869 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.874 -2.732 11.535 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.134 -4.313 11.376 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -1.590 -3.815 6.928 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -2.595 -3.881 8.362 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.076 -3.398 11.287 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.312 -2.622 12.840 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.815 0.421 4.024 1.00 0.00 H new HETATM 0 HHC HEC A 71 -5.024 5.775 6.826 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.382 2.305 11.712 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.242 -2.889 9.428 1.00 0.00 H new HETATM 0 H2D HEC A 71 -5.981 -6.564 7.644 1.00 0.00 H new HETATM 0 H2A HEC A 71 -7.428 -5.038 14.664 1.00 0.00 H new