USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=20 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 6 TYR OH : rot -108:sc= 1.22 USER MOD Set 1.2: A 69 HEC O2D : rot 165:sc= 1.11 USER MOD Single : A 1 ALA N :NH3+ -140:sc= 1.15 (180deg=1.03) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0362 USER MOD Single : A 8 ASN : amide:sc= 0.149 K(o=0.15,f=-5.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 1.9 K(o=1.9,f=-0.25) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 1.21 (180deg=1.09) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 85:sc= 0.789 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 180:sc= 0.00424 USER MOD Single : A 46 LYS NZ :NH3+ -174:sc= 1.03 (180deg=0.368) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 54:sc= 1.33 USER MOD Single : A 54 LYS NZ :NH3+ 155:sc= -0.187 (180deg=-1.14) USER MOD Single : A 55 SER OG : rot 180:sc= 0.155 USER MOD Single : A 56 ASN : amide:sc= -1.25 K(o=-1.2,f=-0.57) USER MOD Single : A 57 ASN : amide:sc= 1.17 K(o=1.2,f=-2!) USER MOD Single : A 60 THR OG1 : rot 68:sc= 0.961 USER MOD Single : A 61 LYS NZ :NH3+ -175:sc= -0.0568 (180deg=-0.122) USER MOD Single : A 68 LYS NZ :NH3+ -168:sc= -0.014 (180deg=-0.12) USER MOD Single : A 69 HEC O2A : rot 179:sc= 0 USER MOD Single : A 70 HEC O2A : rot 180:sc= 0 USER MOD Single : A 70 HEC O2D : rot 166:sc= 0 USER MOD Single : A 71 HEC O2A : rot 154:sc= -0.135 USER MOD Single : A 71 HEC O2D : rot 87:sc= 0.105 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.778 -10.706 -10.925 1.00 0.00 N ATOM 2 CA ALA A 1 -0.815 -10.047 -9.609 1.00 0.00 C ATOM 3 C ALA A 1 -1.043 -8.571 -9.894 1.00 0.00 C ATOM 4 O ALA A 1 -0.244 -7.982 -10.617 1.00 0.00 O ATOM 5 CB ALA A 1 -1.898 -10.661 -8.705 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.281 -11.615 -10.872 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.238 -10.097 -11.631 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.210 -10.873 -11.202 1.00 0.00 H new ATOM 0 HA ALA A 1 0.114 -10.186 -9.056 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.899 -10.152 -7.741 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.874 -10.546 -9.177 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.690 -11.720 -8.556 1.00 0.00 H new ATOM 13 N ASP A 2 -2.199 -8.049 -9.489 1.00 0.00 N ATOM 14 CA ASP A 2 -2.871 -6.968 -10.188 1.00 0.00 C ATOM 15 C ASP A 2 -3.569 -6.105 -9.149 1.00 0.00 C ATOM 16 O ASP A 2 -3.282 -4.917 -9.032 1.00 0.00 O ATOM 17 CB ASP A 2 -3.865 -7.548 -11.209 1.00 0.00 C ATOM 18 CG ASP A 2 -3.179 -8.278 -12.358 1.00 0.00 C ATOM 19 OD1 ASP A 2 -2.682 -9.403 -12.106 1.00 0.00 O ATOM 20 OD2 ASP A 2 -3.135 -7.701 -13.466 1.00 0.00 O ATOM 0 H ASP A 2 -2.696 -8.371 -8.658 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.160 -6.355 -10.742 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.540 -8.236 -10.700 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.476 -6.741 -11.612 1.00 0.00 H new ATOM 25 N VAL A 3 -4.424 -6.745 -8.354 1.00 0.00 N ATOM 26 CA VAL A 3 -5.090 -6.175 -7.197 1.00 0.00 C ATOM 27 C VAL A 3 -5.137 -7.281 -6.145 1.00 0.00 C ATOM 28 O VAL A 3 -5.232 -8.452 -6.514 1.00 0.00 O ATOM 29 CB VAL A 3 -6.479 -5.637 -7.592 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.421 -6.737 -8.102 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.146 -4.890 -6.430 1.00 0.00 C ATOM 0 H VAL A 3 -4.679 -7.720 -8.511 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.560 -5.315 -6.789 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.302 -4.941 -8.412 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.384 -6.299 -8.365 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.985 -7.210 -8.982 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.564 -7.484 -7.322 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.123 -4.525 -6.745 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.267 -5.567 -5.584 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.522 -4.047 -6.134 1.00 0.00 H new ATOM 41 N VAL A 4 -4.999 -6.926 -4.865 1.00 0.00 N ATOM 42 CA VAL A 4 -4.973 -7.878 -3.758 1.00 0.00 C ATOM 43 C VAL A 4 -5.748 -7.293 -2.567 1.00 0.00 C ATOM 44 O VAL A 4 -5.158 -6.889 -1.570 1.00 0.00 O ATOM 45 CB VAL A 4 -3.516 -8.248 -3.386 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.501 -9.487 -2.480 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.629 -8.547 -4.605 1.00 0.00 C ATOM 0 H VAL A 4 -4.901 -5.955 -4.567 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.462 -8.805 -4.058 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.110 -7.373 -2.878 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.472 -9.738 -2.224 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.060 -9.278 -1.568 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.960 -10.326 -3.003 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.623 -8.799 -4.270 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.046 -9.386 -5.162 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.588 -7.669 -5.249 1.00 0.00 H new ATOM 57 N THR A 5 -7.077 -7.223 -2.660 1.00 0.00 N ATOM 58 CA THR A 5 -7.911 -6.759 -1.557 1.00 0.00 C ATOM 59 C THR A 5 -7.667 -7.592 -0.294 1.00 0.00 C ATOM 60 O THR A 5 -7.534 -8.812 -0.382 1.00 0.00 O ATOM 61 CB THR A 5 -9.386 -6.828 -1.981 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.490 -6.337 -3.305 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.305 -6.019 -1.052 1.00 0.00 C ATOM 0 H THR A 5 -7.599 -7.485 -3.496 1.00 0.00 H new ATOM 0 HA THR A 5 -7.650 -5.727 -1.320 1.00 0.00 H new ATOM 0 HB THR A 5 -9.712 -7.866 -1.919 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.425 -6.374 -3.595 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.336 -6.102 -1.397 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.230 -6.408 -0.037 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.002 -4.972 -1.062 1.00 0.00 H new ATOM 71 N TYR A 6 -7.643 -6.938 0.870 1.00 0.00 N ATOM 72 CA TYR A 6 -7.593 -7.584 2.172 1.00 0.00 C ATOM 73 C TYR A 6 -8.659 -6.972 3.069 1.00 0.00 C ATOM 74 O TYR A 6 -8.993 -5.794 2.937 1.00 0.00 O ATOM 75 CB TYR A 6 -6.214 -7.399 2.813 1.00 0.00 C ATOM 76 CG TYR A 6 -5.147 -8.314 2.255 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.107 -9.657 2.667 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.164 -7.819 1.379 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.089 -10.507 2.206 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.126 -8.662 0.943 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.080 -10.000 1.374 1.00 0.00 C ATOM 82 OH TYR A 6 -2.071 -10.825 0.981 1.00 0.00 O ATOM 0 H TYR A 6 -7.658 -5.920 0.928 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.775 -8.651 2.048 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.898 -6.365 2.678 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.298 -7.569 3.886 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.862 -10.036 3.340 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.206 -6.794 1.042 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.083 -11.549 2.491 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.365 -8.282 0.278 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.244 -10.573 1.442 1.00 0.00 H new ATOM 92 N GLU A 7 -9.179 -7.772 3.997 1.00 0.00 N ATOM 93 CA GLU A 7 -10.076 -7.285 5.024 1.00 0.00 C ATOM 94 C GLU A 7 -9.280 -6.616 6.143 1.00 0.00 C ATOM 95 O GLU A 7 -8.065 -6.472 6.046 1.00 0.00 O ATOM 96 CB GLU A 7 -10.951 -8.434 5.525 1.00 0.00 C ATOM 97 CG GLU A 7 -11.636 -9.130 4.341 1.00 0.00 C ATOM 98 CD GLU A 7 -13.066 -9.487 4.692 1.00 0.00 C ATOM 99 OE1 GLU A 7 -13.880 -8.538 4.668 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.311 -10.671 5.005 1.00 0.00 O ATOM 0 H GLU A 7 -8.987 -8.772 4.052 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.741 -6.525 4.613 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.343 -9.151 6.076 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -11.702 -8.054 6.218 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.621 -8.476 3.469 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.085 -10.031 4.073 1.00 0.00 H new ATOM 107 N ASN A 8 -9.981 -6.167 7.186 1.00 0.00 N ATOM 108 CA ASN A 8 -9.447 -5.579 8.413 1.00 0.00 C ATOM 109 C ASN A 8 -10.616 -4.943 9.141 1.00 0.00 C ATOM 110 O ASN A 8 -11.474 -4.346 8.500 1.00 0.00 O ATOM 111 CB ASN A 8 -8.367 -4.513 8.179 1.00 0.00 C ATOM 112 CG ASN A 8 -8.737 -3.487 7.110 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.371 -2.471 7.389 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.303 -3.719 5.880 1.00 0.00 N ATOM 0 H ASN A 8 -11.000 -6.208 7.195 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.965 -6.372 8.984 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.173 -3.993 9.117 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.439 -5.006 7.890 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.493 -3.046 5.137 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.779 -4.570 5.676 1.00 0.00 H new ATOM 121 N LYS A 9 -10.660 -5.035 10.471 1.00 0.00 N ATOM 122 CA LYS A 9 -11.830 -4.567 11.214 1.00 0.00 C ATOM 123 C LYS A 9 -11.961 -3.037 11.225 1.00 0.00 C ATOM 124 O LYS A 9 -12.956 -2.509 11.718 1.00 0.00 O ATOM 125 CB LYS A 9 -11.865 -5.182 12.618 1.00 0.00 C ATOM 126 CG LYS A 9 -10.726 -4.685 13.514 1.00 0.00 C ATOM 127 CD LYS A 9 -11.226 -3.777 14.642 1.00 0.00 C ATOM 128 CE LYS A 9 -10.021 -3.336 15.482 1.00 0.00 C ATOM 129 NZ LYS A 9 -10.425 -2.596 16.693 1.00 0.00 N ATOM 0 H LYS A 9 -9.913 -5.422 11.047 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.715 -4.919 10.683 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.820 -4.947 13.089 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.809 -6.267 12.535 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.205 -5.541 13.944 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.001 -4.142 12.908 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.739 -2.908 14.230 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.947 -4.307 15.264 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.441 -4.213 15.771 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.368 -2.708 14.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.578 -2.318 17.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.956 -1.745 16.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.027 -3.203 17.286 1.00 0.00 H new ATOM 143 N LYS A 10 -10.977 -2.309 10.682 1.00 0.00 N ATOM 144 CA LYS A 10 -11.157 -0.903 10.359 1.00 0.00 C ATOM 145 C LYS A 10 -12.179 -0.766 9.218 1.00 0.00 C ATOM 146 O LYS A 10 -12.976 0.170 9.242 1.00 0.00 O ATOM 147 CB LYS A 10 -9.797 -0.251 10.054 1.00 0.00 C ATOM 148 CG LYS A 10 -9.875 1.254 9.766 1.00 0.00 C ATOM 149 CD LYS A 10 -10.259 2.090 10.997 1.00 0.00 C ATOM 150 CE LYS A 10 -11.627 2.769 10.823 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.955 3.675 11.943 1.00 0.00 N ATOM 0 H LYS A 10 -10.052 -2.677 10.460 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.565 -0.363 11.213 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.130 -0.414 10.900 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.350 -0.752 9.195 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.910 1.595 9.390 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.605 1.428 8.975 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.281 1.449 11.879 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.497 2.849 11.173 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.633 3.333 9.890 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.400 2.005 10.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.886 4.108 11.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.976 3.135 12.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.233 4.421 12.009 1.00 0.00 H new ATOM 165 N GLY A 11 -12.184 -1.689 8.249 1.00 0.00 N ATOM 166 CA GLY A 11 -13.209 -1.761 7.216 1.00 0.00 C ATOM 167 C GLY A 11 -12.864 -2.837 6.184 1.00 0.00 C ATOM 168 O GLY A 11 -13.369 -3.957 6.238 1.00 0.00 O ATOM 0 H GLY A 11 -11.468 -2.410 8.164 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.175 -1.982 7.670 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.303 -0.794 6.722 1.00 0.00 H new ATOM 172 N ASN A 12 -12.011 -2.481 5.224 1.00 0.00 N ATOM 173 CA ASN A 12 -11.502 -3.336 4.155 1.00 0.00 C ATOM 174 C ASN A 12 -10.523 -2.457 3.383 1.00 0.00 C ATOM 175 O ASN A 12 -10.758 -1.247 3.318 1.00 0.00 O ATOM 176 CB ASN A 12 -12.635 -3.822 3.226 1.00 0.00 C ATOM 177 CG ASN A 12 -12.751 -5.344 3.171 1.00 0.00 C ATOM 178 OD1 ASN A 12 -12.419 -5.959 2.163 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.236 -5.942 4.254 1.00 0.00 N ATOM 0 H ASN A 12 -11.636 -1.534 5.169 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.034 -4.236 4.554 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.582 -3.403 3.567 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.461 -3.440 2.220 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.346 -6.956 4.271 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -13.498 -5.387 5.069 1.00 0.00 H new ATOM 186 N VAL A 13 -9.433 -3.023 2.851 1.00 0.00 N ATOM 187 CA VAL A 13 -8.456 -2.304 2.049 1.00 0.00 C ATOM 188 C VAL A 13 -8.303 -2.948 0.672 1.00 0.00 C ATOM 189 O VAL A 13 -8.082 -4.151 0.563 1.00 0.00 O ATOM 190 CB VAL A 13 -7.111 -2.189 2.788 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.441 -3.529 3.113 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.126 -1.377 1.943 1.00 0.00 C ATOM 0 H VAL A 13 -9.208 -4.011 2.972 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.821 -1.289 1.892 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.350 -1.706 3.735 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.500 -3.349 3.633 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.100 -4.120 3.749 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.246 -4.072 2.188 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.175 -1.297 2.469 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.971 -1.875 0.986 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.530 -0.379 1.771 1.00 0.00 H new ATOM 202 N THR A 14 -8.376 -2.128 -0.380 1.00 0.00 N ATOM 203 CA THR A 14 -7.949 -2.521 -1.711 1.00 0.00 C ATOM 204 C THR A 14 -6.458 -2.197 -1.822 1.00 0.00 C ATOM 205 O THR A 14 -6.089 -1.029 -1.935 1.00 0.00 O ATOM 206 CB THR A 14 -8.790 -1.796 -2.772 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.163 -1.995 -2.491 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.506 -2.351 -4.171 1.00 0.00 C ATOM 0 H THR A 14 -8.734 -1.174 -0.325 1.00 0.00 H new ATOM 0 HA THR A 14 -8.097 -3.587 -1.882 1.00 0.00 H new ATOM 0 HB THR A 14 -8.533 -0.737 -2.746 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.705 -1.533 -3.164 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.114 -1.820 -4.903 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.451 -2.215 -4.409 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.750 -3.413 -4.198 1.00 0.00 H new ATOM 216 N PHE A 15 -5.599 -3.219 -1.745 1.00 0.00 N ATOM 217 CA PHE A 15 -4.207 -3.083 -2.146 1.00 0.00 C ATOM 218 C PHE A 15 -4.152 -3.281 -3.657 1.00 0.00 C ATOM 219 O PHE A 15 -4.808 -4.197 -4.154 1.00 0.00 O ATOM 220 CB PHE A 15 -3.340 -4.121 -1.428 1.00 0.00 C ATOM 221 CG PHE A 15 -1.876 -3.937 -1.737 1.00 0.00 C ATOM 222 CD1 PHE A 15 -1.195 -2.874 -1.125 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.295 -4.611 -2.827 1.00 0.00 C ATOM 224 CE1 PHE A 15 0.022 -2.423 -1.651 1.00 0.00 C ATOM 225 CE2 PHE A 15 -0.070 -4.167 -3.350 1.00 0.00 C ATOM 226 CZ PHE A 15 0.559 -3.043 -2.792 1.00 0.00 C ATOM 0 H PHE A 15 -5.850 -4.148 -1.407 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.820 -2.100 -1.877 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.497 -4.044 -0.352 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.651 -5.123 -1.725 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.610 -2.403 -0.246 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.790 -5.468 -3.260 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.545 -1.603 -1.182 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.387 -4.688 -4.178 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.460 -2.653 -3.242 1.00 0.00 H new ATOM 236 N ASP A 16 -3.391 -2.453 -4.384 1.00 0.00 N ATOM 237 CA ASP A 16 -3.378 -2.478 -5.835 1.00 0.00 C ATOM 238 C ASP A 16 -1.936 -2.687 -6.244 1.00 0.00 C ATOM 239 O ASP A 16 -1.048 -1.999 -5.747 1.00 0.00 O ATOM 240 CB ASP A 16 -3.956 -1.183 -6.416 1.00 0.00 C ATOM 241 CG ASP A 16 -5.374 -1.390 -6.920 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.498 -2.098 -7.942 1.00 0.00 O ATOM 243 OD2 ASP A 16 -6.293 -0.835 -6.283 1.00 0.00 O ATOM 0 H ASP A 16 -2.772 -1.753 -3.976 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.006 -3.280 -6.223 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.949 -0.404 -5.653 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.324 -0.835 -7.233 1.00 0.00 H new ATOM 248 N HIS A 17 -1.707 -3.666 -7.113 1.00 0.00 N ATOM 249 CA HIS A 17 -0.383 -4.132 -7.463 1.00 0.00 C ATOM 250 C HIS A 17 -0.021 -3.541 -8.815 1.00 0.00 C ATOM 251 O HIS A 17 0.893 -2.724 -8.926 1.00 0.00 O ATOM 252 CB HIS A 17 -0.390 -5.675 -7.470 1.00 0.00 C ATOM 253 CG HIS A 17 0.742 -6.331 -6.725 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.682 -7.559 -6.109 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.996 -5.825 -6.518 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.872 -7.772 -5.529 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.710 -6.740 -5.737 1.00 0.00 N ATOM 0 H HIS A 17 -2.454 -4.162 -7.599 1.00 0.00 H new ATOM 0 HA HIS A 17 0.370 -3.813 -6.742 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.331 -6.019 -7.042 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.367 -6.017 -8.505 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.119 -8.190 -6.096 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.370 -4.883 -6.892 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.125 -8.659 -4.967 1.00 0.00 H new ATOM 265 N LYS A 18 -0.776 -3.928 -9.845 1.00 0.00 N ATOM 266 CA LYS A 18 -0.501 -3.469 -11.194 1.00 0.00 C ATOM 267 C LYS A 18 -0.861 -1.997 -11.287 1.00 0.00 C ATOM 268 O LYS A 18 -0.035 -1.209 -11.723 1.00 0.00 O ATOM 269 CB LYS A 18 -1.214 -4.317 -12.249 1.00 0.00 C ATOM 270 CG LYS A 18 -0.847 -3.857 -13.672 1.00 0.00 C ATOM 271 CD LYS A 18 -1.310 -4.878 -14.716 1.00 0.00 C ATOM 272 CE LYS A 18 -2.828 -4.812 -14.941 1.00 0.00 C ATOM 273 NZ LYS A 18 -3.344 -6.070 -15.514 1.00 0.00 N ATOM 0 H LYS A 18 -1.577 -4.555 -9.765 1.00 0.00 H new ATOM 0 HA LYS A 18 0.562 -3.587 -11.407 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.943 -5.365 -12.121 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.293 -4.247 -12.108 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.307 -2.890 -13.875 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.232 -3.719 -13.747 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.794 -4.694 -15.658 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.033 -5.881 -14.392 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.329 -4.610 -13.994 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.062 -3.983 -15.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.215 -5.876 -16.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.631 -6.480 -16.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.551 -6.741 -14.747 1.00 0.00 H new ATOM 287 N ALA A 19 -2.064 -1.615 -10.850 1.00 0.00 N ATOM 288 CA ALA A 19 -2.503 -0.227 -10.932 1.00 0.00 C ATOM 289 C ALA A 19 -1.506 0.722 -10.255 1.00 0.00 C ATOM 290 O ALA A 19 -1.320 1.843 -10.722 1.00 0.00 O ATOM 291 CB ALA A 19 -3.917 -0.075 -10.372 1.00 0.00 C ATOM 0 H ALA A 19 -2.748 -2.249 -10.437 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.535 0.058 -11.984 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.226 0.968 -10.442 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.604 -0.697 -10.946 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.930 -0.388 -9.328 1.00 0.00 H new ATOM 297 N HIS A 20 -0.826 0.273 -9.190 1.00 0.00 N ATOM 298 CA HIS A 20 0.307 1.030 -8.669 1.00 0.00 C ATOM 299 C HIS A 20 1.479 0.957 -9.657 1.00 0.00 C ATOM 300 O HIS A 20 1.982 1.989 -10.102 1.00 0.00 O ATOM 301 CB HIS A 20 0.698 0.532 -7.273 1.00 0.00 C ATOM 302 CG HIS A 20 -0.163 1.091 -6.165 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.509 0.883 -6.001 1.00 0.00 N ATOM 304 CD2 HIS A 20 0.239 1.943 -5.173 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.908 1.591 -4.932 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.878 2.263 -4.389 1.00 0.00 N ATOM 0 H HIS A 20 -1.038 -0.589 -8.687 1.00 0.00 H new ATOM 0 HA HIS A 20 0.023 2.077 -8.563 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.637 -0.556 -7.255 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.738 0.796 -7.081 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.102 0.295 -6.587 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.244 2.307 -5.020 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.921 1.617 -4.558 1.00 0.00 H new ATOM 314 N ALA A 21 1.929 -0.257 -9.999 1.00 0.00 N ATOM 315 CA ALA A 21 3.055 -0.491 -10.902 1.00 0.00 C ATOM 316 C ALA A 21 3.017 0.361 -12.179 1.00 0.00 C ATOM 317 O ALA A 21 4.067 0.836 -12.604 1.00 0.00 O ATOM 318 CB ALA A 21 3.173 -1.976 -11.248 1.00 0.00 C ATOM 0 H ALA A 21 1.510 -1.118 -9.647 1.00 0.00 H new ATOM 0 HA ALA A 21 3.944 -0.174 -10.357 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.017 -2.127 -11.921 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.329 -2.551 -10.335 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.257 -2.310 -11.735 1.00 0.00 H new ATOM 324 N GLU A 22 1.833 0.582 -12.767 1.00 0.00 N ATOM 325 CA GLU A 22 1.625 1.452 -13.927 1.00 0.00 C ATOM 326 C GLU A 22 2.357 2.794 -13.788 1.00 0.00 C ATOM 327 O GLU A 22 2.814 3.358 -14.781 1.00 0.00 O ATOM 328 CB GLU A 22 0.124 1.726 -14.122 1.00 0.00 C ATOM 329 CG GLU A 22 -0.711 0.498 -14.517 1.00 0.00 C ATOM 330 CD GLU A 22 -0.385 -0.066 -15.893 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.072 0.751 -16.785 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.483 -1.307 -16.027 1.00 0.00 O ATOM 0 H GLU A 22 0.971 0.147 -12.438 1.00 0.00 H new ATOM 0 HA GLU A 22 2.033 0.928 -14.791 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.278 2.139 -13.197 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.006 2.490 -14.890 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.561 -0.284 -13.772 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.767 0.767 -14.488 1.00 0.00 H new ATOM 339 N LYS A 23 2.415 3.337 -12.566 1.00 0.00 N ATOM 340 CA LYS A 23 3.117 4.578 -12.258 1.00 0.00 C ATOM 341 C LYS A 23 4.381 4.329 -11.434 1.00 0.00 C ATOM 342 O LYS A 23 5.295 5.150 -11.461 1.00 0.00 O ATOM 343 CB LYS A 23 2.155 5.553 -11.556 1.00 0.00 C ATOM 344 CG LYS A 23 0.853 5.782 -12.343 1.00 0.00 C ATOM 345 CD LYS A 23 1.094 6.490 -13.686 1.00 0.00 C ATOM 346 CE LYS A 23 -0.073 6.246 -14.649 1.00 0.00 C ATOM 347 NZ LYS A 23 0.222 6.772 -15.997 1.00 0.00 N ATOM 0 H LYS A 23 1.966 2.915 -11.753 1.00 0.00 H new ATOM 0 HA LYS A 23 3.450 5.031 -13.192 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.912 5.166 -10.566 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.658 6.509 -11.410 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.368 4.823 -12.524 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.168 6.377 -11.740 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.217 7.560 -13.521 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.021 6.128 -14.132 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.278 5.177 -14.711 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.973 6.722 -14.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.587 6.591 -16.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.394 7.796 -15.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.067 6.300 -16.377 1.00 0.00 H new ATOM 361 N LEU A 24 4.433 3.217 -10.698 1.00 0.00 N ATOM 362 CA LEU A 24 5.565 2.844 -9.867 1.00 0.00 C ATOM 363 C LEU A 24 6.489 1.874 -10.606 1.00 0.00 C ATOM 364 O LEU A 24 7.263 2.281 -11.468 1.00 0.00 O ATOM 365 CB LEU A 24 5.030 2.296 -8.534 1.00 0.00 C ATOM 366 CG LEU A 24 4.626 3.466 -7.638 1.00 0.00 C ATOM 367 CD1 LEU A 24 3.352 3.145 -6.860 1.00 0.00 C ATOM 368 CD2 LEU A 24 5.794 3.706 -6.686 1.00 0.00 C ATOM 0 H LEU A 24 3.670 2.541 -10.667 1.00 0.00 H new ATOM 0 HA LEU A 24 6.184 3.713 -9.645 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.174 1.645 -8.712 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.793 1.692 -8.043 1.00 0.00 H new ATOM 0 HG LEU A 24 4.414 4.355 -8.232 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.087 3.994 -6.230 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.540 2.944 -7.559 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.519 2.268 -6.235 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.556 4.536 -6.020 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.973 2.807 -6.096 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.688 3.947 -7.261 1.00 0.00 H new ATOM 380 N GLY A 25 6.466 0.602 -10.210 1.00 0.00 N ATOM 381 CA GLY A 25 7.491 -0.374 -10.499 1.00 0.00 C ATOM 382 C GLY A 25 7.548 -1.290 -9.282 1.00 0.00 C ATOM 383 O GLY A 25 6.767 -1.115 -8.343 1.00 0.00 O ATOM 0 H GLY A 25 5.699 0.218 -9.658 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.252 -0.937 -11.401 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.453 0.109 -10.670 1.00 0.00 H new ATOM 387 N CYS A 26 8.429 -2.284 -9.313 1.00 0.00 N ATOM 388 CA CYS A 26 8.495 -3.330 -8.304 1.00 0.00 C ATOM 389 C CYS A 26 9.379 -2.853 -7.156 1.00 0.00 C ATOM 390 O CYS A 26 8.909 -2.684 -6.029 1.00 0.00 O ATOM 391 CB CYS A 26 8.939 -4.636 -8.924 1.00 0.00 C ATOM 392 SG CYS A 26 8.129 -4.979 -10.523 1.00 0.00 S ATOM 0 H CYS A 26 9.126 -2.385 -10.051 1.00 0.00 H new ATOM 0 HA CYS A 26 7.509 -3.530 -7.886 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.019 -4.615 -9.068 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.725 -5.451 -8.233 1.00 0.00 H new ATOM 397 N ASP A 27 10.637 -2.530 -7.469 1.00 0.00 N ATOM 398 CA ASP A 27 11.643 -2.038 -6.533 1.00 0.00 C ATOM 399 C ASP A 27 11.299 -0.676 -5.904 1.00 0.00 C ATOM 400 O ASP A 27 12.101 -0.117 -5.160 1.00 0.00 O ATOM 401 CB ASP A 27 13.006 -1.997 -7.238 1.00 0.00 C ATOM 402 CG ASP A 27 13.371 -3.354 -7.820 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.732 -3.694 -8.841 1.00 0.00 O ATOM 404 OD2 ASP A 27 14.235 -4.036 -7.224 1.00 0.00 O ATOM 0 H ASP A 27 10.994 -2.609 -8.421 1.00 0.00 H new ATOM 0 HA ASP A 27 11.673 -2.734 -5.695 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.983 -1.252 -8.034 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.774 -1.684 -6.531 1.00 0.00 H new ATOM 409 N ALA A 28 10.118 -0.119 -6.190 1.00 0.00 N ATOM 410 CA ALA A 28 9.586 1.018 -5.456 1.00 0.00 C ATOM 411 C ALA A 28 9.076 0.581 -4.080 1.00 0.00 C ATOM 412 O ALA A 28 9.110 1.367 -3.136 1.00 0.00 O ATOM 413 CB ALA A 28 8.455 1.656 -6.260 1.00 0.00 C ATOM 0 H ALA A 28 9.509 -0.449 -6.939 1.00 0.00 H new ATOM 0 HA ALA A 28 10.382 1.748 -5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.055 2.509 -5.711 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.838 1.992 -7.224 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.664 0.923 -6.420 1.00 0.00 H new ATOM 419 N CYS A 29 8.559 -0.650 -3.987 1.00 0.00 N ATOM 420 CA CYS A 29 8.019 -1.230 -2.760 1.00 0.00 C ATOM 421 C CYS A 29 8.914 -2.384 -2.310 1.00 0.00 C ATOM 422 O CYS A 29 9.237 -2.510 -1.130 1.00 0.00 O ATOM 423 CB CYS A 29 6.611 -1.719 -2.993 1.00 0.00 C ATOM 424 SG CYS A 29 5.494 -0.339 -3.371 1.00 0.00 S ATOM 0 H CYS A 29 8.505 -1.283 -4.785 1.00 0.00 H new ATOM 0 HA CYS A 29 7.994 -0.469 -1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.602 -2.434 -3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.255 -2.247 -2.108 1.00 0.00 H new ATOM 429 N HIS A 30 9.293 -3.240 -3.259 1.00 0.00 N ATOM 430 CA HIS A 30 10.235 -4.326 -3.066 1.00 0.00 C ATOM 431 C HIS A 30 11.664 -3.802 -3.224 1.00 0.00 C ATOM 432 O HIS A 30 11.879 -2.596 -3.298 1.00 0.00 O ATOM 433 CB HIS A 30 9.902 -5.388 -4.118 1.00 0.00 C ATOM 434 CG HIS A 30 8.500 -5.912 -3.967 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.063 -6.714 -2.940 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.443 -5.693 -4.812 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.773 -6.988 -3.177 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.346 -6.396 -4.304 1.00 0.00 N ATOM 0 H HIS A 30 8.937 -3.189 -4.213 1.00 0.00 H new ATOM 0 HA HIS A 30 10.163 -4.756 -2.067 1.00 0.00 H new ATOM 0 HB2 HIS A 30 10.024 -4.962 -5.114 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.608 -6.214 -4.035 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.616 -7.039 -2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.455 -5.088 -5.707 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.155 -7.606 -2.542 1.00 0.00 H new ATOM 446 N GLU A 31 12.634 -4.717 -3.321 1.00 0.00 N ATOM 447 CA GLU A 31 13.983 -4.433 -3.780 1.00 0.00 C ATOM 448 C GLU A 31 14.594 -5.764 -4.219 1.00 0.00 C ATOM 449 O GLU A 31 14.550 -6.724 -3.451 1.00 0.00 O ATOM 450 CB GLU A 31 14.812 -3.802 -2.649 1.00 0.00 C ATOM 451 CG GLU A 31 16.199 -3.356 -3.136 1.00 0.00 C ATOM 452 CD GLU A 31 17.064 -2.858 -1.983 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.630 -1.890 -1.324 1.00 0.00 O ATOM 454 OE2 GLU A 31 18.138 -3.462 -1.778 1.00 0.00 O ATOM 0 H GLU A 31 12.492 -5.697 -3.075 1.00 0.00 H new ATOM 0 HA GLU A 31 13.972 -3.723 -4.607 1.00 0.00 H new ATOM 0 HB2 GLU A 31 14.277 -2.944 -2.242 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.926 -4.521 -1.838 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.697 -4.189 -3.632 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.088 -2.564 -3.877 1.00 0.00 H new ATOM 461 N GLY A 32 15.150 -5.832 -5.431 1.00 0.00 N ATOM 462 CA GLY A 32 16.110 -6.853 -5.826 1.00 0.00 C ATOM 463 C GLY A 32 15.649 -8.285 -5.548 1.00 0.00 C ATOM 464 O GLY A 32 16.392 -9.056 -4.943 1.00 0.00 O ATOM 0 H GLY A 32 14.939 -5.166 -6.174 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.316 -6.750 -6.891 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.049 -6.676 -5.301 1.00 0.00 H new ATOM 468 N THR A 33 14.455 -8.629 -6.046 1.00 0.00 N ATOM 469 CA THR A 33 13.730 -9.902 -5.974 1.00 0.00 C ATOM 470 C THR A 33 12.483 -9.707 -5.099 1.00 0.00 C ATOM 471 O THR A 33 12.578 -9.794 -3.876 1.00 0.00 O ATOM 472 CB THR A 33 14.573 -11.091 -5.481 1.00 0.00 C ATOM 473 OG1 THR A 33 15.733 -11.245 -6.272 1.00 0.00 O ATOM 474 CG2 THR A 33 13.792 -12.407 -5.577 1.00 0.00 C ATOM 0 H THR A 33 13.912 -7.942 -6.569 1.00 0.00 H new ATOM 0 HA THR A 33 13.451 -10.171 -6.993 1.00 0.00 H new ATOM 0 HB THR A 33 14.832 -10.877 -4.444 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.440 -10.657 -5.934 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.416 -13.227 -5.221 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.893 -12.342 -4.964 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.511 -12.589 -6.614 1.00 0.00 H new ATOM 482 N PRO A 34 11.312 -9.427 -5.691 1.00 0.00 N ATOM 483 CA PRO A 34 10.101 -9.176 -4.931 1.00 0.00 C ATOM 484 C PRO A 34 9.533 -10.480 -4.365 1.00 0.00 C ATOM 485 O PRO A 34 9.778 -11.561 -4.900 1.00 0.00 O ATOM 486 CB PRO A 34 9.147 -8.513 -5.923 1.00 0.00 C ATOM 487 CG PRO A 34 9.543 -9.137 -7.256 1.00 0.00 C ATOM 488 CD PRO A 34 11.055 -9.323 -7.119 1.00 0.00 C ATOM 0 HA PRO A 34 10.275 -8.538 -4.064 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.105 -8.716 -5.677 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.266 -7.430 -5.934 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.034 -10.086 -7.423 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.291 -8.488 -8.095 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.388 -10.219 -7.643 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.594 -8.481 -7.553 1.00 0.00 H new ATOM 496 N ALA A 35 8.771 -10.372 -3.274 1.00 0.00 N ATOM 497 CA ALA A 35 8.197 -11.488 -2.541 1.00 0.00 C ATOM 498 C ALA A 35 7.135 -10.924 -1.597 1.00 0.00 C ATOM 499 O ALA A 35 6.926 -9.712 -1.559 1.00 0.00 O ATOM 500 CB ALA A 35 9.298 -12.221 -1.762 1.00 0.00 C ATOM 0 H ALA A 35 8.532 -9.468 -2.867 1.00 0.00 H new ATOM 0 HA ALA A 35 7.741 -12.209 -3.219 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.862 -13.056 -1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.048 -12.596 -2.458 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.767 -11.532 -1.059 1.00 0.00 H new ATOM 506 N LYS A 36 6.462 -11.790 -0.834 1.00 0.00 N ATOM 507 CA LYS A 36 5.433 -11.372 0.106 1.00 0.00 C ATOM 508 C LYS A 36 5.986 -10.471 1.220 1.00 0.00 C ATOM 509 O LYS A 36 6.585 -10.954 2.178 1.00 0.00 O ATOM 510 CB LYS A 36 4.638 -12.570 0.617 1.00 0.00 C ATOM 511 CG LYS A 36 5.506 -13.637 1.287 1.00 0.00 C ATOM 512 CD LYS A 36 4.865 -14.056 2.608 1.00 0.00 C ATOM 513 CE LYS A 36 5.051 -13.009 3.720 1.00 0.00 C ATOM 514 NZ LYS A 36 4.446 -13.435 4.999 1.00 0.00 N ATOM 0 H LYS A 36 6.619 -12.798 -0.855 1.00 0.00 H new ATOM 0 HA LYS A 36 4.724 -10.742 -0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 36 3.889 -12.222 1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.100 -13.021 -0.217 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.611 -14.501 0.631 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.509 -13.248 1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.800 -14.228 2.451 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.296 -15.003 2.931 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.115 -12.824 3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.604 -12.066 3.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.597 -12.698 5.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.426 -13.586 4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.889 -14.321 5.315 1.00 0.00 H new ATOM 528 N ILE A 37 5.763 -9.159 1.115 1.00 0.00 N ATOM 529 CA ILE A 37 6.064 -8.233 2.201 1.00 0.00 C ATOM 530 C ILE A 37 5.164 -8.587 3.389 1.00 0.00 C ATOM 531 O ILE A 37 3.992 -8.918 3.217 1.00 0.00 O ATOM 532 CB ILE A 37 5.883 -6.774 1.740 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.824 -6.468 0.558 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.150 -5.796 2.897 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.619 -5.076 -0.049 1.00 0.00 C ATOM 0 H ILE A 37 5.373 -8.716 0.283 1.00 0.00 H new ATOM 0 HA ILE A 37 7.106 -8.326 2.508 1.00 0.00 H new ATOM 0 HB ILE A 37 4.851 -6.645 1.414 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.857 -6.559 0.894 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.674 -7.219 -0.218 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.016 -4.773 2.547 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.452 -5.995 3.710 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.171 -5.926 3.255 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.316 -4.933 -0.875 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.597 -4.986 -0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.798 -4.317 0.713 1.00 0.00 H new ATOM 547 N ALA A 38 5.713 -8.534 4.605 1.00 0.00 N ATOM 548 CA ALA A 38 4.996 -8.880 5.826 1.00 0.00 C ATOM 549 C ALA A 38 4.067 -7.739 6.249 1.00 0.00 C ATOM 550 O ALA A 38 4.269 -7.116 7.289 1.00 0.00 O ATOM 551 CB ALA A 38 6.003 -9.240 6.924 1.00 0.00 C ATOM 0 H ALA A 38 6.678 -8.246 4.767 1.00 0.00 H new ATOM 0 HA ALA A 38 4.365 -9.750 5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.468 -9.499 7.838 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.604 -10.090 6.602 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.654 -8.387 7.114 1.00 0.00 H new ATOM 557 N ILE A 39 3.049 -7.463 5.436 1.00 0.00 N ATOM 558 CA ILE A 39 1.992 -6.527 5.790 1.00 0.00 C ATOM 559 C ILE A 39 1.067 -7.170 6.833 1.00 0.00 C ATOM 560 O ILE A 39 0.889 -8.386 6.849 1.00 0.00 O ATOM 561 CB ILE A 39 1.262 -6.076 4.514 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.180 -5.274 3.570 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.017 -5.281 4.797 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.796 -4.003 4.170 1.00 0.00 C ATOM 0 H ILE A 39 2.937 -7.884 4.514 1.00 0.00 H new ATOM 0 HA ILE A 39 2.403 -5.628 6.250 1.00 0.00 H new ATOM 0 HB ILE A 39 0.970 -7.000 4.015 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.988 -5.926 3.237 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.608 -4.997 2.685 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.483 -4.993 3.854 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.709 -5.897 5.371 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.230 -4.386 5.368 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.423 -3.515 3.424 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.001 -3.323 4.476 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.402 -4.267 5.037 1.00 0.00 H new ATOM 576 N ASP A 40 0.529 -6.325 7.719 1.00 0.00 N ATOM 577 CA ASP A 40 -0.316 -6.662 8.864 1.00 0.00 C ATOM 578 C ASP A 40 -0.745 -5.337 9.489 1.00 0.00 C ATOM 579 O ASP A 40 -1.912 -4.955 9.520 1.00 0.00 O ATOM 580 CB ASP A 40 0.487 -7.487 9.888 1.00 0.00 C ATOM 581 CG ASP A 40 -0.045 -7.327 11.312 1.00 0.00 C ATOM 582 OD1 ASP A 40 -1.151 -7.840 11.575 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.652 -6.649 12.100 1.00 0.00 O ATOM 0 H ASP A 40 0.685 -5.319 7.648 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.178 -7.255 8.557 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.455 -8.540 9.607 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.533 -7.181 9.857 1.00 0.00 H new ATOM 588 N LYS A 41 0.261 -4.614 9.964 1.00 0.00 N ATOM 589 CA LYS A 41 0.156 -3.361 10.670 1.00 0.00 C ATOM 590 C LYS A 41 1.600 -2.894 10.843 1.00 0.00 C ATOM 591 O LYS A 41 2.510 -3.481 10.255 1.00 0.00 O ATOM 592 CB LYS A 41 -0.558 -3.580 12.019 1.00 0.00 C ATOM 593 CG LYS A 41 -1.579 -2.474 12.323 1.00 0.00 C ATOM 594 CD LYS A 41 -2.443 -2.836 13.540 1.00 0.00 C ATOM 595 CE LYS A 41 -1.645 -2.846 14.853 1.00 0.00 C ATOM 596 NZ LYS A 41 -2.468 -3.302 15.994 1.00 0.00 N ATOM 0 H LYS A 41 1.230 -4.913 9.855 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.433 -2.612 10.141 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.064 -4.545 12.008 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.183 -3.618 12.818 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.058 -1.535 12.510 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.218 -2.316 11.454 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.263 -2.122 13.623 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.890 -3.818 13.384 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.778 -3.499 14.746 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.266 -1.844 15.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.894 -3.295 16.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.281 -2.665 16.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.808 -4.268 15.812 1.00 0.00 H new ATOM 610 N LYS A 42 1.806 -1.855 11.653 1.00 0.00 N ATOM 611 CA LYS A 42 3.092 -1.291 12.028 1.00 0.00 C ATOM 612 C LYS A 42 3.836 -0.786 10.792 1.00 0.00 C ATOM 613 O LYS A 42 3.824 0.410 10.522 1.00 0.00 O ATOM 614 CB LYS A 42 3.878 -2.285 12.903 1.00 0.00 C ATOM 615 CG LYS A 42 5.181 -1.684 13.454 1.00 0.00 C ATOM 616 CD LYS A 42 5.385 -1.996 14.945 1.00 0.00 C ATOM 617 CE LYS A 42 5.555 -3.499 15.219 1.00 0.00 C ATOM 618 NZ LYS A 42 5.704 -3.785 16.663 1.00 0.00 N ATOM 0 H LYS A 42 1.029 -1.358 12.088 1.00 0.00 H new ATOM 0 HA LYS A 42 2.951 -0.409 12.653 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.251 -2.607 13.734 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.111 -3.174 12.317 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.026 -2.072 12.885 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.169 -0.604 13.310 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.265 -1.463 15.306 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.531 -1.622 15.510 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.692 -4.039 14.830 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.430 -3.869 14.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.816 -4.809 16.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.542 -3.291 17.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.858 -3.456 17.171 1.00 0.00 H new ATOM 632 N SER A 43 4.419 -1.695 10.018 1.00 0.00 N ATOM 633 CA SER A 43 5.064 -1.422 8.744 1.00 0.00 C ATOM 634 C SER A 43 4.138 -0.584 7.858 1.00 0.00 C ATOM 635 O SER A 43 4.476 0.550 7.507 1.00 0.00 O ATOM 636 CB SER A 43 5.433 -2.762 8.092 1.00 0.00 C ATOM 637 OG SER A 43 6.229 -3.507 8.992 1.00 0.00 O ATOM 0 H SER A 43 4.455 -2.682 10.274 1.00 0.00 H new ATOM 0 HA SER A 43 5.976 -0.843 8.887 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.531 -3.318 7.838 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.975 -2.592 7.162 1.00 0.00 H new ATOM 0 HG SER A 43 6.468 -4.365 8.584 1.00 0.00 H new ATOM 643 N ALA A 44 2.946 -1.130 7.569 1.00 0.00 N ATOM 644 CA ALA A 44 1.853 -0.480 6.841 1.00 0.00 C ATOM 645 C ALA A 44 1.673 0.973 7.290 1.00 0.00 C ATOM 646 O ALA A 44 1.467 1.899 6.515 1.00 0.00 O ATOM 647 CB ALA A 44 0.558 -1.260 7.083 1.00 0.00 C ATOM 0 H ALA A 44 2.711 -2.081 7.851 1.00 0.00 H new ATOM 0 HA ALA A 44 2.097 -0.475 5.779 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.260 -0.782 6.544 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.678 -2.283 6.728 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.333 -1.270 8.150 1.00 0.00 H new ATOM 653 N HIS A 45 1.750 1.177 8.589 1.00 0.00 N ATOM 654 CA HIS A 45 1.396 2.420 9.240 1.00 0.00 C ATOM 655 C HIS A 45 2.599 3.332 9.467 1.00 0.00 C ATOM 656 O HIS A 45 2.435 4.397 10.064 1.00 0.00 O ATOM 657 CB HIS A 45 0.722 2.060 10.557 1.00 0.00 C ATOM 658 CG HIS A 45 -0.714 1.620 10.434 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.561 1.543 11.508 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.458 1.412 9.292 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.786 1.302 11.030 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.785 1.211 9.688 1.00 0.00 N ATOM 0 H HIS A 45 2.070 0.460 9.240 1.00 0.00 H new ATOM 0 HA HIS A 45 0.723 2.988 8.597 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.292 1.263 11.034 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.767 2.924 11.220 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.305 1.650 12.489 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.085 1.405 8.278 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.667 1.194 11.645 1.00 0.00 H new ATOM 670 N LYS A 46 3.784 2.928 9.008 1.00 0.00 N ATOM 671 CA LYS A 46 5.020 3.653 9.222 1.00 0.00 C ATOM 672 C LYS A 46 5.535 4.090 7.852 1.00 0.00 C ATOM 673 O LYS A 46 5.084 5.102 7.325 1.00 0.00 O ATOM 674 CB LYS A 46 5.978 2.765 10.040 1.00 0.00 C ATOM 675 CG LYS A 46 7.287 3.481 10.398 1.00 0.00 C ATOM 676 CD LYS A 46 8.280 2.488 11.017 1.00 0.00 C ATOM 677 CE LYS A 46 9.650 3.123 11.307 1.00 0.00 C ATOM 678 NZ LYS A 46 10.396 3.436 10.071 1.00 0.00 N ATOM 0 H LYS A 46 3.905 2.071 8.468 1.00 0.00 H new ATOM 0 HA LYS A 46 4.899 4.561 9.812 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.480 2.448 10.956 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.205 1.863 9.472 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.720 3.931 9.505 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.087 4.292 11.099 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.863 2.094 11.944 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.411 1.643 10.341 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.510 4.036 11.885 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.240 2.444 11.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.351 3.767 10.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.466 2.582 9.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.897 4.180 9.543 1.00 0.00 H new ATOM 692 N ASP A 47 6.457 3.323 7.269 1.00 0.00 N ATOM 693 CA ASP A 47 7.178 3.708 6.063 1.00 0.00 C ATOM 694 C ASP A 47 6.391 3.291 4.823 1.00 0.00 C ATOM 695 O ASP A 47 6.624 3.804 3.732 1.00 0.00 O ATOM 696 CB ASP A 47 8.562 3.037 6.051 1.00 0.00 C ATOM 697 CG ASP A 47 9.321 3.193 7.357 1.00 0.00 C ATOM 698 OD1 ASP A 47 9.510 4.336 7.832 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.666 2.158 7.970 1.00 0.00 O ATOM 0 H ASP A 47 6.725 2.407 7.628 1.00 0.00 H new ATOM 0 HA ASP A 47 7.301 4.791 6.054 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.441 1.976 5.835 1.00 0.00 H new ATOM 0 HB3 ASP A 47 9.156 3.461 5.242 1.00 0.00 H new ATOM 704 N ALA A 48 5.498 2.309 4.982 1.00 0.00 N ATOM 705 CA ALA A 48 4.864 1.624 3.874 1.00 0.00 C ATOM 706 C ALA A 48 3.653 2.394 3.350 1.00 0.00 C ATOM 707 O ALA A 48 3.709 3.012 2.288 1.00 0.00 O ATOM 708 CB ALA A 48 4.476 0.222 4.350 1.00 0.00 C ATOM 0 H ALA A 48 5.199 1.971 5.897 1.00 0.00 H new ATOM 0 HA ALA A 48 5.559 1.555 3.037 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.995 -0.319 3.535 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.370 -0.316 4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.786 0.301 5.190 1.00 0.00 H new ATOM 714 N CYS A 49 2.525 2.288 4.058 1.00 0.00 N ATOM 715 CA CYS A 49 1.206 2.573 3.522 1.00 0.00 C ATOM 716 C CYS A 49 0.802 4.004 3.891 1.00 0.00 C ATOM 717 O CYS A 49 0.623 4.845 3.006 1.00 0.00 O ATOM 718 CB CYS A 49 0.232 1.492 3.951 1.00 0.00 C ATOM 719 SG CYS A 49 -1.003 1.165 2.683 1.00 0.00 S ATOM 0 H CYS A 49 2.511 1.996 5.035 1.00 0.00 H new ATOM 0 HA CYS A 49 1.203 2.542 2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.780 0.575 4.170 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.265 1.795 4.873 1.00 0.00 H new ATOM 724 N LYS A 50 0.757 4.344 5.188 1.00 0.00 N ATOM 725 CA LYS A 50 0.801 5.736 5.623 1.00 0.00 C ATOM 726 C LYS A 50 2.162 6.394 5.312 1.00 0.00 C ATOM 727 O LYS A 50 2.871 6.797 6.229 1.00 0.00 O ATOM 728 CB LYS A 50 0.545 5.820 7.133 1.00 0.00 C ATOM 729 CG LYS A 50 -0.870 5.431 7.572 1.00 0.00 C ATOM 730 CD LYS A 50 -1.032 5.685 9.082 1.00 0.00 C ATOM 731 CE LYS A 50 -1.166 7.184 9.417 1.00 0.00 C ATOM 732 NZ LYS A 50 -1.008 7.450 10.862 1.00 0.00 N ATOM 0 H LYS A 50 0.690 3.669 5.950 1.00 0.00 H new ATOM 0 HA LYS A 50 0.026 6.271 5.074 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.258 5.173 7.644 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.745 6.839 7.464 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.606 6.010 7.015 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.055 4.380 7.348 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.913 5.155 9.444 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.172 5.273 9.611 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.416 7.747 8.862 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.141 7.542 9.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.106 8.470 11.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.739 6.934 11.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.067 7.133 11.173 1.00 0.00 H new ATOM 746 N THR A 51 2.521 6.565 4.038 1.00 0.00 N ATOM 747 CA THR A 51 3.685 7.355 3.640 1.00 0.00 C ATOM 748 C THR A 51 3.545 7.801 2.186 1.00 0.00 C ATOM 749 O THR A 51 3.381 9.000 1.931 1.00 0.00 O ATOM 750 CB THR A 51 5.000 6.603 3.934 1.00 0.00 C ATOM 751 OG1 THR A 51 5.377 6.832 5.275 1.00 0.00 O ATOM 752 CG2 THR A 51 6.195 7.078 3.097 1.00 0.00 C ATOM 0 H THR A 51 2.011 6.159 3.253 1.00 0.00 H new ATOM 0 HA THR A 51 3.729 8.262 4.243 1.00 0.00 H new ATOM 0 HB THR A 51 4.789 5.559 3.701 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.634 6.596 5.869 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.079 6.499 3.364 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.976 6.938 2.038 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.380 8.134 3.293 1.00 0.00 H new ATOM 760 N CYS A 52 3.590 6.853 1.244 1.00 0.00 N ATOM 761 CA CYS A 52 3.699 7.106 -0.196 1.00 0.00 C ATOM 762 C CYS A 52 2.327 7.466 -0.803 1.00 0.00 C ATOM 763 O CYS A 52 1.895 6.952 -1.831 1.00 0.00 O ATOM 764 CB CYS A 52 4.317 5.885 -0.823 1.00 0.00 C ATOM 765 SG CYS A 52 4.675 6.140 -2.593 1.00 0.00 S ATOM 0 H CYS A 52 3.550 5.859 1.470 1.00 0.00 H new ATOM 0 HA CYS A 52 4.335 7.969 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.239 5.634 -0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.643 5.036 -0.707 1.00 0.00 H new ATOM 770 N HIS A 53 1.636 8.380 -0.128 1.00 0.00 N ATOM 771 CA HIS A 53 0.353 8.953 -0.502 1.00 0.00 C ATOM 772 C HIS A 53 0.360 10.461 -0.226 1.00 0.00 C ATOM 773 O HIS A 53 -0.308 11.212 -0.926 1.00 0.00 O ATOM 774 CB HIS A 53 -0.792 8.202 0.190 1.00 0.00 C ATOM 775 CG HIS A 53 -0.857 6.739 -0.183 1.00 0.00 C ATOM 776 ND1 HIS A 53 -0.496 5.694 0.634 1.00 0.00 N ATOM 777 CD2 HIS A 53 -1.113 6.217 -1.428 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.530 4.577 -0.104 1.00 0.00 C ATOM 779 NE2 HIS A 53 -0.892 4.833 -1.375 1.00 0.00 N ATOM 0 H HIS A 53 1.983 8.763 0.752 1.00 0.00 H new ATOM 0 HA HIS A 53 0.184 8.832 -1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.675 8.290 1.270 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.738 8.678 -0.068 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -0.248 5.758 1.621 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -1.429 6.775 -2.297 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.296 3.593 0.274 1.00 0.00 H new ATOM 787 N LYS A 54 1.169 10.932 0.739 1.00 0.00 N ATOM 788 CA LYS A 54 1.358 12.359 1.006 1.00 0.00 C ATOM 789 C LYS A 54 1.774 13.141 -0.245 1.00 0.00 C ATOM 790 O LYS A 54 1.456 14.320 -0.371 1.00 0.00 O ATOM 791 CB LYS A 54 2.377 12.539 2.137 1.00 0.00 C ATOM 792 CG LYS A 54 1.888 11.867 3.433 1.00 0.00 C ATOM 793 CD LYS A 54 2.601 12.373 4.698 1.00 0.00 C ATOM 794 CE LYS A 54 3.973 11.732 4.969 1.00 0.00 C ATOM 795 NZ LYS A 54 4.948 11.963 3.886 1.00 0.00 N ATOM 0 H LYS A 54 1.710 10.326 1.356 1.00 0.00 H new ATOM 0 HA LYS A 54 0.398 12.772 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.334 12.111 1.840 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.544 13.601 2.315 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.816 12.037 3.538 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.034 10.790 3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.730 13.452 4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.956 12.193 5.558 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.375 12.130 5.901 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.844 10.659 5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.913 11.902 4.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.823 11.242 3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.796 12.907 3.478 1.00 0.00 H new ATOM 809 N SER A 55 2.498 12.492 -1.154 1.00 0.00 N ATOM 810 CA SER A 55 2.946 13.048 -2.416 1.00 0.00 C ATOM 811 C SER A 55 1.834 13.110 -3.473 1.00 0.00 C ATOM 812 O SER A 55 2.048 13.709 -4.525 1.00 0.00 O ATOM 813 CB SER A 55 4.094 12.153 -2.906 1.00 0.00 C ATOM 814 OG SER A 55 3.959 10.841 -2.367 1.00 0.00 O ATOM 0 H SER A 55 2.797 11.526 -1.020 1.00 0.00 H new ATOM 0 HA SER A 55 3.264 14.079 -2.263 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.091 12.109 -3.995 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.051 12.580 -2.607 1.00 0.00 H new ATOM 0 HG SER A 55 4.695 10.279 -2.687 1.00 0.00 H new ATOM 820 N ASN A 56 0.693 12.451 -3.242 1.00 0.00 N ATOM 821 CA ASN A 56 -0.253 12.082 -4.291 1.00 0.00 C ATOM 822 C ASN A 56 -1.611 12.743 -4.052 1.00 0.00 C ATOM 823 O ASN A 56 -1.788 13.532 -3.125 1.00 0.00 O ATOM 824 CB ASN A 56 -0.392 10.550 -4.345 1.00 0.00 C ATOM 825 CG ASN A 56 0.948 9.815 -4.416 1.00 0.00 C ATOM 826 OD1 ASN A 56 1.949 10.335 -4.899 1.00 0.00 O ATOM 827 ND2 ASN A 56 0.981 8.587 -3.913 1.00 0.00 N ATOM 0 H ASN A 56 0.401 12.158 -2.310 1.00 0.00 H new ATOM 0 HA ASN A 56 0.124 12.436 -5.250 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.936 10.212 -3.463 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.992 10.278 -5.213 1.00 0.00 H new ATOM 0 HD21 ASN A 56 1.851 8.055 -3.923 1.00 0.00 H new ATOM 0 HD22 ASN A 56 0.136 8.175 -3.517 1.00 0.00 H new ATOM 834 N ASN A 57 -2.578 12.421 -4.913 1.00 0.00 N ATOM 835 CA ASN A 57 -3.961 12.864 -4.810 1.00 0.00 C ATOM 836 C ASN A 57 -4.732 11.991 -3.813 1.00 0.00 C ATOM 837 O ASN A 57 -4.228 10.976 -3.337 1.00 0.00 O ATOM 838 CB ASN A 57 -4.609 12.726 -6.196 1.00 0.00 C ATOM 839 CG ASN A 57 -4.744 11.243 -6.545 1.00 0.00 C ATOM 840 OD1 ASN A 57 -3.743 10.600 -6.850 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.947 10.692 -6.418 1.00 0.00 N ATOM 0 H ASN A 57 -2.410 11.826 -5.725 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.988 13.897 -4.464 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.589 13.203 -6.201 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -4.003 13.234 -6.946 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.069 9.692 -6.576 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.748 11.269 -6.163 1.00 0.00 H new ATOM 848 N GLY A 58 -6.000 12.347 -3.597 1.00 0.00 N ATOM 849 CA GLY A 58 -6.982 11.467 -2.980 1.00 0.00 C ATOM 850 C GLY A 58 -6.851 11.392 -1.457 1.00 0.00 C ATOM 851 O GLY A 58 -5.889 11.909 -0.880 1.00 0.00 O ATOM 0 H GLY A 58 -6.372 13.262 -3.849 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.983 11.814 -3.236 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.876 10.466 -3.397 1.00 0.00 H new ATOM 855 N PRO A 59 -7.828 10.765 -0.779 1.00 0.00 N ATOM 856 CA PRO A 59 -7.731 10.483 0.640 1.00 0.00 C ATOM 857 C PRO A 59 -6.423 9.742 0.906 1.00 0.00 C ATOM 858 O PRO A 59 -6.137 8.711 0.308 1.00 0.00 O ATOM 859 CB PRO A 59 -8.964 9.666 1.016 1.00 0.00 C ATOM 860 CG PRO A 59 -9.452 9.097 -0.321 1.00 0.00 C ATOM 861 CD PRO A 59 -9.013 10.142 -1.346 1.00 0.00 C ATOM 0 HA PRO A 59 -7.711 11.386 1.250 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.717 8.873 1.722 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.726 10.287 1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.007 8.123 -0.527 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.533 8.961 -0.327 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.792 9.680 -2.308 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.799 10.877 -1.519 1.00 0.00 H new ATOM 869 N THR A 60 -5.622 10.338 1.782 1.00 0.00 N ATOM 870 CA THR A 60 -4.248 9.966 2.073 1.00 0.00 C ATOM 871 C THR A 60 -4.099 9.590 3.554 1.00 0.00 C ATOM 872 O THR A 60 -3.066 9.077 3.980 1.00 0.00 O ATOM 873 CB THR A 60 -3.412 11.189 1.676 1.00 0.00 C ATOM 874 OG1 THR A 60 -3.373 11.279 0.268 1.00 0.00 O ATOM 875 CG2 THR A 60 -1.984 11.174 2.209 1.00 0.00 C ATOM 0 H THR A 60 -5.933 11.136 2.336 1.00 0.00 H new ATOM 0 HA THR A 60 -3.917 9.085 1.522 1.00 0.00 H new ATOM 0 HB THR A 60 -3.899 12.053 2.128 1.00 0.00 H new ATOM 0 HG1 THR A 60 -4.267 11.496 -0.071 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.464 12.074 1.882 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.003 11.141 3.298 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.463 10.295 1.829 1.00 0.00 H new ATOM 883 N LYS A 61 -5.138 9.853 4.348 1.00 0.00 N ATOM 884 CA LYS A 61 -5.252 9.446 5.733 1.00 0.00 C ATOM 885 C LYS A 61 -6.532 8.627 5.856 1.00 0.00 C ATOM 886 O LYS A 61 -7.284 8.558 4.889 1.00 0.00 O ATOM 887 CB LYS A 61 -5.212 10.669 6.653 1.00 0.00 C ATOM 888 CG LYS A 61 -6.484 11.495 6.484 1.00 0.00 C ATOM 889 CD LYS A 61 -6.440 12.854 7.202 1.00 0.00 C ATOM 890 CE LYS A 61 -5.977 14.013 6.302 1.00 0.00 C ATOM 891 NZ LYS A 61 -4.610 13.826 5.777 1.00 0.00 N ATOM 0 H LYS A 61 -5.951 10.377 4.023 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.412 8.826 6.047 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.112 10.350 7.690 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -4.339 11.280 6.421 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.660 11.661 5.421 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.331 10.922 6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.432 13.082 7.591 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.770 12.781 8.059 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.670 14.116 5.467 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.019 14.944 6.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.322 14.674 5.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -3.953 13.671 6.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.591 13.001 5.144 1.00 0.00 H new ATOM 905 N CYS A 62 -6.754 8.055 7.042 1.00 0.00 N ATOM 906 CA CYS A 62 -7.983 7.425 7.532 1.00 0.00 C ATOM 907 C CYS A 62 -9.186 7.630 6.598 1.00 0.00 C ATOM 908 O CYS A 62 -9.736 8.727 6.518 1.00 0.00 O ATOM 909 CB CYS A 62 -8.212 7.934 8.944 1.00 0.00 C ATOM 910 SG CYS A 62 -7.852 6.676 10.216 1.00 0.00 S ATOM 0 H CYS A 62 -6.015 8.018 7.744 1.00 0.00 H new ATOM 0 HA CYS A 62 -7.868 6.341 7.547 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.584 8.808 9.116 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.247 8.260 9.044 1.00 0.00 H new ATOM 915 N GLY A 63 -9.527 6.573 5.847 1.00 0.00 N ATOM 916 CA GLY A 63 -10.447 6.603 4.715 1.00 0.00 C ATOM 917 C GLY A 63 -9.713 6.173 3.442 1.00 0.00 C ATOM 918 O GLY A 63 -10.231 5.429 2.613 1.00 0.00 O ATOM 0 H GLY A 63 -9.152 5.641 6.023 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -11.291 5.939 4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.853 7.607 4.591 1.00 0.00 H new ATOM 922 N GLY A 64 -8.477 6.650 3.287 1.00 0.00 N ATOM 923 CA GLY A 64 -7.709 6.629 2.052 1.00 0.00 C ATOM 924 C GLY A 64 -7.050 5.306 1.723 1.00 0.00 C ATOM 925 O GLY A 64 -5.860 5.303 1.424 1.00 0.00 O ATOM 0 H GLY A 64 -7.965 7.080 4.057 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.369 6.902 1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -6.937 7.396 2.110 1.00 0.00 H new ATOM 929 N CYS A 65 -7.846 4.231 1.774 1.00 0.00 N ATOM 930 CA CYS A 65 -7.538 2.818 1.584 1.00 0.00 C ATOM 931 C CYS A 65 -8.500 1.996 2.449 1.00 0.00 C ATOM 932 O CYS A 65 -9.151 1.094 1.935 1.00 0.00 O ATOM 933 CB CYS A 65 -6.092 2.478 1.836 1.00 0.00 C ATOM 934 SG CYS A 65 -5.614 2.887 3.529 1.00 0.00 S ATOM 0 H CYS A 65 -8.839 4.352 1.974 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.685 2.566 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.928 1.416 1.655 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.460 3.022 1.135 1.00 0.00 H new ATOM 939 N HIS A 66 -8.637 2.333 3.738 1.00 0.00 N ATOM 940 CA HIS A 66 -9.585 1.683 4.631 1.00 0.00 C ATOM 941 C HIS A 66 -10.986 2.225 4.373 1.00 0.00 C ATOM 942 O HIS A 66 -11.291 3.338 4.795 1.00 0.00 O ATOM 943 CB HIS A 66 -9.220 1.912 6.102 1.00 0.00 C ATOM 944 CG HIS A 66 -7.998 1.162 6.550 1.00 0.00 C ATOM 945 ND1 HIS A 66 -7.919 -0.194 6.773 1.00 0.00 N ATOM 946 CD2 HIS A 66 -6.865 1.733 7.053 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.756 -0.426 7.403 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.082 0.719 7.608 1.00 0.00 N ATOM 0 H HIS A 66 -8.088 3.067 4.185 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.551 0.612 4.432 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.060 2.978 6.265 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.064 1.617 6.726 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.614 -0.892 6.509 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.618 2.784 7.026 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.408 -1.403 7.705 1.00 0.00 H new ATOM 956 N ILE A 67 -11.842 1.440 3.721 1.00 0.00 N ATOM 957 CA ILE A 67 -13.207 1.863 3.441 1.00 0.00 C ATOM 958 C ILE A 67 -14.057 1.717 4.709 1.00 0.00 C ATOM 959 O ILE A 67 -14.614 0.649 4.958 1.00 0.00 O ATOM 960 CB ILE A 67 -13.785 1.070 2.250 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.876 1.214 1.015 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.204 1.572 1.926 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.347 0.372 -0.176 1.00 0.00 C ATOM 0 H ILE A 67 -11.611 0.508 3.378 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.217 2.914 3.152 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.834 0.016 2.522 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.837 2.262 0.719 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -11.861 0.920 1.282 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.606 1.008 1.084 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.846 1.434 2.796 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.166 2.630 1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.666 0.516 -1.015 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.359 -0.681 0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.351 0.682 -0.466 1.00 0.00 H new ATOM 975 N LYS A 68 -14.186 2.791 5.495 1.00 0.00 N ATOM 976 CA LYS A 68 -15.214 2.968 6.504 1.00 0.00 C ATOM 977 C LYS A 68 -15.270 4.468 6.803 1.00 0.00 C ATOM 978 O LYS A 68 -14.304 5.149 6.392 1.00 0.00 O ATOM 979 CB LYS A 68 -14.913 2.141 7.766 1.00 0.00 C ATOM 980 CG LYS A 68 -16.105 2.193 8.730 1.00 0.00 C ATOM 981 CD LYS A 68 -15.922 1.268 9.936 1.00 0.00 C ATOM 982 CE LYS A 68 -17.221 1.157 10.750 1.00 0.00 C ATOM 983 NZ LYS A 68 -17.813 2.475 11.067 1.00 0.00 N ATOM 984 OXT LYS A 68 -16.258 4.898 7.438 1.00 0.00 O ATOM 0 H LYS A 68 -13.549 3.586 5.437 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.180 2.611 6.147 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -14.703 1.107 7.491 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -14.021 2.527 8.258 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -16.242 3.217 9.078 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -17.013 1.913 8.196 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -15.616 0.278 9.596 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -15.122 1.648 10.572 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -17.945 0.564 10.191 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -17.018 0.622 11.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -18.562 2.357 11.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -17.076 3.106 11.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -18.218 2.890 10.204 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.557 -6.590 -5.065 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.725 -9.129 -2.829 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.833 -8.895 -7.268 1.00 0.00 C HETATM 1002 CHC HEC A 69 5.008 -4.039 -7.377 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.593 -4.236 -2.678 1.00 0.00 C HETATM 1004 NA HEC A 69 4.802 -8.634 -5.026 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.383 -9.464 -4.019 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.654 -10.815 -4.445 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.359 -10.742 -5.625 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.357 -9.358 -6.040 1.00 0.00 C HETATM 1009 CMA HEC A 69 5.945 -11.910 -6.382 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.059 -12.067 -3.843 1.00 0.00 C HETATM 1011 CBA HEC A 69 2.531 -12.120 -3.983 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.089 -11.916 -5.431 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.551 -12.711 -6.278 1.00 0.00 O HETATM 1014 O2A HEC A 69 1.310 -10.966 -5.667 1.00 0.00 O HETATM 1015 NB HEC A 69 5.278 -6.487 -6.979 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.755 -7.559 -7.673 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.172 -7.084 -8.971 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.952 -5.721 -9.008 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.364 -5.348 -7.738 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.744 -7.954 -10.067 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.365 -4.770 -10.117 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.500 -4.875 -11.377 1.00 0.00 C HETATM 1023 NC HEC A 69 4.355 -4.510 -5.029 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.580 -3.685 -6.098 1.00 0.00 C HETATM 1025 C2C HEC A 69 4.225 -2.347 -5.683 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.987 -2.390 -4.332 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.959 -3.780 -3.944 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.975 -1.139 -6.548 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.891 -1.189 -3.419 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.795 -0.191 -3.804 1.00 0.00 C HETATM 1031 ND HEC A 69 3.770 -6.665 -3.109 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.457 -5.576 -2.356 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.889 -6.043 -1.118 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.913 -7.419 -1.159 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.492 -7.812 -2.423 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.305 -5.182 -0.014 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.344 -8.320 -0.094 1.00 0.00 C HETATM 1038 CBD HEC A 69 0.820 -8.386 -0.172 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.251 -8.546 1.222 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.134 -7.506 1.793 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.221 -9.705 1.686 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.071 -4.505 0.363 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.470 -4.602 -0.408 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.953 -5.820 0.797 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.871 -0.915 -7.128 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.146 -1.342 -7.226 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.728 -0.285 -5.918 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.656 -8.434 -9.712 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.016 -8.717 -10.343 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 6.972 -7.339 -10.938 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.664 -12.430 -5.749 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.148 -12.597 -6.665 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.447 -11.547 -7.279 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.429 -7.480 -0.634 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.513 -9.222 -0.800 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.984 0.187 -4.809 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.825 -0.688 -3.779 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.795 0.640 -3.098 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.563 -5.886 -11.779 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.464 -4.648 -11.127 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.857 -4.165 -12.123 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.166 -13.082 -3.623 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.081 -11.352 -3.354 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 2.759 -9.322 -0.204 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.644 -7.957 0.889 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 4.495 -12.941 -4.327 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.326 -12.120 -2.787 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.404 -3.497 -1.899 1.00 0.00 H new HETATM 0 HHC HEC A 69 5.069 -3.259 -8.136 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.290 -9.614 -7.948 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.376 -9.937 -2.186 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.074 -9.666 2.654 1.00 0.00 H new HETATM 0 H2A HEC A 69 1.113 -10.935 -6.627 1.00 0.00 H new HETATM 1074 FE HEC A 70 -0.965 3.515 -2.863 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.073 5.486 -4.840 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.720 1.976 -1.441 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.153 1.569 -0.955 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.784 5.123 -4.263 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.025 3.738 -3.054 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.645 4.611 -3.907 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.066 4.491 -3.686 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.262 3.480 -2.771 1.00 0.00 C HETATM 1083 C4A HEC A 70 -3.955 3.009 -2.360 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.610 2.959 -2.329 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.130 5.369 -4.309 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.111 6.803 -3.763 1.00 0.00 C HETATM 1087 CGA HEC A 70 -6.966 7.729 -4.616 1.00 0.00 C HETATM 1088 O1A HEC A 70 -6.458 8.149 -5.679 1.00 0.00 O HETATM 1089 O2A HEC A 70 -8.110 8.002 -4.193 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.231 1.973 -1.530 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.439 1.538 -1.078 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.183 0.525 -0.083 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.818 0.483 0.136 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.219 1.333 -0.866 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.253 -0.219 0.675 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.126 0.157 1.452 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.024 -1.330 1.825 1.00 0.00 C HETATM 1098 NC HEC A 70 1.102 3.377 -2.635 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.731 2.527 -1.780 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.149 2.802 -1.844 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.328 3.766 -2.815 1.00 0.00 C HETATM 1102 C4C HEC A 70 2.015 4.149 -3.286 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.213 2.238 -0.921 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.620 4.438 -3.243 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.935 3.697 -2.976 1.00 0.00 C HETATM 1106 ND HEC A 70 -0.692 5.019 -4.317 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.522 5.463 -4.748 1.00 0.00 C HETATM 1108 C2D HEC A 70 0.283 6.350 -5.863 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.078 6.488 -5.997 1.00 0.00 C HETATM 1110 C4D HEC A 70 -1.697 5.632 -5.012 1.00 0.00 C HETATM 1111 CMD HEC A 70 1.317 6.951 -6.788 1.00 0.00 C HETATM 1112 CAD HEC A 70 -1.758 7.270 -7.098 1.00 0.00 C HETATM 1113 CBD HEC A 70 -1.953 6.426 -8.366 1.00 0.00 C HETATM 1114 CGD HEC A 70 -1.847 7.264 -9.635 1.00 0.00 C HETATM 1115 O1D HEC A 70 -0.751 7.828 -9.846 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.847 7.311 -10.382 1.00 0.00 O HETATM 0 HMD3 HEC A 70 2.015 7.556 -6.209 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.861 6.153 -7.293 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.821 7.578 -7.529 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.998 2.534 0.106 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.217 1.150 -0.992 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.190 2.624 -1.213 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.859 0.490 1.239 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.887 -0.760 -0.027 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.788 -0.925 1.362 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.182 3.769 -1.876 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.151 2.571 -3.192 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.470 2.161 -1.600 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.205 5.634 -8.392 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.929 5.942 -8.332 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 6.045 3.525 -1.905 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.926 2.740 -3.498 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.771 4.298 -3.335 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.962 -1.789 1.896 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.607 -1.840 1.058 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.534 -1.415 2.785 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.477 6.809 -2.736 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -5.086 7.172 -3.738 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.727 7.625 -6.746 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -1.163 8.152 -7.337 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -5.987 5.394 -5.389 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.110 4.929 -4.127 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.646 5.650 -4.671 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.815 0.962 -0.337 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.580 1.487 -0.984 1.00 0.00 H new HETATM 0 HHA HEC A 70 -3.738 6.083 -5.464 1.00 0.00 H new HETATM 0 H2D HEC A 70 -2.737 8.038 -11.030 1.00 0.00 H new HETATM 0 H2A HEC A 70 -8.557 8.603 -4.824 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.437 0.952 8.637 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.207 -2.474 9.227 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.387 1.366 11.432 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.481 4.360 8.020 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.161 0.455 5.437 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.141 -0.321 10.090 1.00 0.00 N HETATM 1155 C1A HEC A 71 -4.887 -1.668 10.156 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.511 -2.153 11.366 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.152 -1.089 11.961 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.920 0.076 11.142 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.939 -1.154 13.249 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.562 -3.578 11.866 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.941 -4.216 11.660 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.500 -4.837 12.930 1.00 0.00 C HETATM 1163 O1A HEC A 71 -7.433 -4.164 13.984 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.052 -5.949 12.810 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.255 2.566 9.572 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.034 2.504 10.694 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.414 3.860 11.024 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.892 4.684 10.051 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.121 3.860 9.158 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.218 4.305 12.219 1.00 0.00 C HETATM 1171 CAB HEC A 71 -6.146 6.159 9.827 1.00 0.00 C HETATM 1172 CBB HEC A 71 -5.033 7.034 10.403 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.807 2.212 7.050 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.967 3.560 7.022 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.641 4.031 5.696 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.417 2.907 4.932 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.394 1.773 5.832 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.843 5.440 5.150 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.808 2.773 3.477 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.172 3.784 2.512 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.695 -0.698 7.567 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.261 -0.644 6.278 1.00 0.00 C HETATM 1183 C2D HEC A 71 -2.943 -1.986 5.863 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.244 -2.822 6.913 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.716 -1.994 8.005 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.427 -2.385 4.499 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.291 -4.331 6.838 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.348 -4.870 5.874 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.523 -6.362 6.097 1.00 0.00 C HETATM 1190 O1D HEC A 71 -4.037 -7.124 5.236 1.00 0.00 O HETATM 1191 O2D HEC A 71 -5.103 -6.703 7.149 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.153 -2.100 3.738 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.481 -1.879 4.306 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.274 -3.464 4.469 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.901 5.698 5.191 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.273 6.148 5.751 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.499 5.483 4.117 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.198 3.829 12.196 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.698 4.021 13.134 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.340 5.388 12.193 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.763 -1.859 13.137 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.287 -1.484 14.058 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.336 -0.166 13.483 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.295 -4.354 6.031 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.048 -4.678 4.844 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.452 4.795 2.808 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -2.087 3.684 2.543 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.525 3.592 1.499 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.956 6.865 11.477 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.086 6.779 9.927 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.262 8.083 10.217 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.635 -3.459 11.295 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.870 -4.982 10.888 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.312 -4.701 6.532 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.485 -4.729 7.834 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.808 -4.170 11.347 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.309 -3.598 12.926 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.882 0.277 4.398 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.383 5.441 7.916 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.062 1.491 12.279 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.054 -3.526 9.469 1.00 0.00 H new HETATM 0 H2D HEC A 71 -6.072 -6.708 7.002 1.00 0.00 H new HETATM 0 H2A HEC A 71 -8.000 -6.433 13.660 1.00 0.00 H new