USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, 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 70 HEC H2D : A 70 HEC O2D : A 70 HEC CGD :(short bond) 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 36 LYS NZ :NH3+ 178:sc= -0.954 (180deg=-0.236) USER MOD Set 1.2: A 69 HEC O2D : rot 50:sc= 0.696 USER MOD Single : A 1 ALA N :NH3+ 173:sc=-0.000401 (180deg=-0.0532) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0206 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.383 K(o=-0.38,f=-7.2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -140:sc= 1.24 (180deg=1.14) USER MOD Single : A 12 ASN : amide:sc= -0.0865 K(o=-0.087,f=-2.2) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 1.15 (180deg=1.05) USER MOD Single : A 23 LYS NZ :NH3+ -156:sc= 1.18 (180deg=0.906) USER MOD Single : A 33 THR OG1 : rot 180:sc= 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= -0.0732 USER MOD Single : A 46 LYS NZ :NH3+ 154:sc= 0.068 (180deg=-1.44!) USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 1.19 (180deg=1.18) USER MOD Single : A 51 THR OG1 : rot 96:sc= 1.15 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.189 K(o=-0.19,f=-2.6!) USER MOD Single : A 57 ASN : amide:sc= 1.27 K(o=1.3,f=-2.4) USER MOD Single : A 60 THR OG1 : rot -35:sc= 0.17 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 179:sc= 0 USER MOD Single : A 70 HEC O2A : rot 165:sc= 0 USER MOD Single : A 71 HEC O2A : rot 178:sc= 0 USER MOD Single : A 71 HEC O2D : rot 168:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.528 -11.066 -9.118 1.00 0.00 N ATOM 2 CA ALA A 1 -3.834 -10.880 -9.779 1.00 0.00 C ATOM 3 C ALA A 1 -4.154 -9.399 -9.996 1.00 0.00 C ATOM 4 O ALA A 1 -5.314 -9.020 -9.880 1.00 0.00 O ATOM 5 CB ALA A 1 -4.936 -11.511 -8.922 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.399 -12.070 -8.881 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.768 -10.761 -9.759 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.496 -10.498 -8.247 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.785 -11.364 -10.754 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.901 -11.373 -9.411 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.739 -12.576 -8.802 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.954 -11.033 -7.943 1.00 0.00 H new ATOM 13 N ASP A 2 -3.143 -8.556 -10.249 1.00 0.00 N ATOM 14 CA ASP A 2 -3.279 -7.123 -10.518 1.00 0.00 C ATOM 15 C ASP A 2 -3.799 -6.261 -9.352 1.00 0.00 C ATOM 16 O ASP A 2 -3.379 -5.112 -9.213 1.00 0.00 O ATOM 17 CB ASP A 2 -4.034 -6.910 -11.838 1.00 0.00 C ATOM 18 CG ASP A 2 -3.308 -7.524 -13.032 1.00 0.00 C ATOM 19 OD1 ASP A 2 -2.334 -8.281 -12.809 1.00 0.00 O ATOM 20 OD2 ASP A 2 -3.719 -7.209 -14.170 1.00 0.00 O ATOM 0 H ASP A 2 -2.172 -8.868 -10.272 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.266 -6.737 -10.629 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.029 -7.347 -11.758 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.168 -5.842 -12.008 1.00 0.00 H new ATOM 25 N VAL A 3 -4.646 -6.811 -8.488 1.00 0.00 N ATOM 26 CA VAL A 3 -5.174 -6.220 -7.273 1.00 0.00 C ATOM 27 C VAL A 3 -5.130 -7.328 -6.216 1.00 0.00 C ATOM 28 O VAL A 3 -5.172 -8.507 -6.575 1.00 0.00 O ATOM 29 CB VAL A 3 -6.598 -5.696 -7.550 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.585 -6.816 -7.912 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.156 -4.884 -6.378 1.00 0.00 C ATOM 0 H VAL A 3 -5.006 -7.754 -8.635 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.600 -5.364 -6.919 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.496 -5.040 -8.414 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.570 -6.387 -8.096 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.239 -7.330 -8.809 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.647 -7.527 -7.088 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.160 -4.537 -6.621 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.194 -5.511 -5.487 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.511 -4.026 -6.190 1.00 0.00 H new ATOM 41 N VAL A 4 -4.998 -6.968 -4.937 1.00 0.00 N ATOM 42 CA VAL A 4 -4.986 -7.899 -3.814 1.00 0.00 C ATOM 43 C VAL A 4 -5.767 -7.257 -2.658 1.00 0.00 C ATOM 44 O VAL A 4 -5.189 -6.737 -1.708 1.00 0.00 O ATOM 45 CB VAL A 4 -3.540 -8.286 -3.427 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.556 -9.459 -2.438 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.682 -8.704 -4.630 1.00 0.00 C ATOM 0 H VAL A 4 -4.894 -5.995 -4.650 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.473 -8.836 -4.085 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.100 -7.392 -2.985 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.533 -9.724 -2.171 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.102 -9.170 -1.540 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.045 -10.317 -2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.679 -8.963 -4.289 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.134 -9.568 -5.117 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.622 -7.878 -5.339 1.00 0.00 H new ATOM 57 N THR A 5 -7.096 -7.245 -2.760 1.00 0.00 N ATOM 58 CA THR A 5 -7.976 -6.746 -1.714 1.00 0.00 C ATOM 59 C THR A 5 -7.792 -7.532 -0.409 1.00 0.00 C ATOM 60 O THR A 5 -7.472 -8.719 -0.452 1.00 0.00 O ATOM 61 CB THR A 5 -9.418 -6.848 -2.232 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.446 -6.393 -3.574 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.408 -6.027 -1.401 1.00 0.00 C ATOM 0 H THR A 5 -7.593 -7.586 -3.582 1.00 0.00 H new ATOM 0 HA THR A 5 -7.735 -5.709 -1.482 1.00 0.00 H new ATOM 0 HB THR A 5 -9.726 -7.891 -2.157 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.361 -6.453 -3.921 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.410 -6.138 -1.815 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.400 -6.381 -0.370 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.120 -4.976 -1.426 1.00 0.00 H new ATOM 71 N TYR A 6 -8.012 -6.872 0.732 1.00 0.00 N ATOM 72 CA TYR A 6 -8.075 -7.501 2.045 1.00 0.00 C ATOM 73 C TYR A 6 -9.158 -6.812 2.879 1.00 0.00 C ATOM 74 O TYR A 6 -9.548 -5.676 2.599 1.00 0.00 O ATOM 75 CB TYR A 6 -6.718 -7.395 2.751 1.00 0.00 C ATOM 76 CG TYR A 6 -5.621 -8.282 2.197 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.533 -9.623 2.612 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.627 -7.744 1.360 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.438 -10.414 2.219 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.527 -8.531 0.978 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.428 -9.861 1.413 1.00 0.00 C ATOM 82 OH TYR A 6 -2.359 -10.620 1.039 1.00 0.00 O ATOM 0 H TYR A 6 -8.154 -5.862 0.764 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.320 -8.557 1.929 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.383 -6.359 2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.857 -7.635 3.805 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.308 -10.046 3.234 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.709 -6.725 1.011 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.374 -11.444 2.536 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.757 -8.111 0.348 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.756 -10.084 0.483 1.00 0.00 H new ATOM 92 N GLU A 7 -9.612 -7.497 3.931 1.00 0.00 N ATOM 93 CA GLU A 7 -10.637 -7.042 4.854 1.00 0.00 C ATOM 94 C GLU A 7 -10.013 -6.962 6.247 1.00 0.00 C ATOM 95 O GLU A 7 -9.230 -7.838 6.612 1.00 0.00 O ATOM 96 CB GLU A 7 -11.824 -8.014 4.822 1.00 0.00 C ATOM 97 CG GLU A 7 -12.422 -8.174 3.411 1.00 0.00 C ATOM 98 CD GLU A 7 -11.572 -9.034 2.482 1.00 0.00 C ATOM 99 OE1 GLU A 7 -11.208 -10.148 2.915 1.00 0.00 O ATOM 100 OE2 GLU A 7 -11.278 -8.548 1.368 1.00 0.00 O ATOM 0 H GLU A 7 -9.256 -8.423 4.167 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.012 -6.058 4.573 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.501 -8.988 5.188 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.598 -7.659 5.502 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.415 -8.616 3.494 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.548 -7.188 2.965 1.00 0.00 H new ATOM 107 N ASN A 8 -10.317 -5.913 7.019 1.00 0.00 N ATOM 108 CA ASN A 8 -9.705 -5.674 8.320 1.00 0.00 C ATOM 109 C ASN A 8 -10.698 -5.017 9.279 1.00 0.00 C ATOM 110 O ASN A 8 -11.749 -4.522 8.878 1.00 0.00 O ATOM 111 CB ASN A 8 -8.425 -4.841 8.151 1.00 0.00 C ATOM 112 CG ASN A 8 -8.693 -3.411 7.682 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.111 -2.567 8.475 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.431 -3.116 6.408 1.00 0.00 N ATOM 0 H ASN A 8 -11.000 -5.204 6.752 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.425 -6.629 8.764 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.891 -4.811 9.101 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.770 -5.335 7.433 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.576 -2.167 6.064 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.086 -3.840 5.778 1.00 0.00 H new ATOM 121 N LYS A 9 -10.377 -5.014 10.575 1.00 0.00 N ATOM 122 CA LYS A 9 -11.269 -4.509 11.616 1.00 0.00 C ATOM 123 C LYS A 9 -11.698 -3.060 11.357 1.00 0.00 C ATOM 124 O LYS A 9 -12.842 -2.703 11.639 1.00 0.00 O ATOM 125 CB LYS A 9 -10.592 -4.655 12.990 1.00 0.00 C ATOM 126 CG LYS A 9 -11.166 -5.783 13.862 1.00 0.00 C ATOM 127 CD LYS A 9 -12.124 -5.276 14.952 1.00 0.00 C ATOM 128 CE LYS A 9 -13.323 -4.508 14.379 1.00 0.00 C ATOM 129 NZ LYS A 9 -14.294 -4.128 15.426 1.00 0.00 N ATOM 0 H LYS A 9 -9.487 -5.364 10.931 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.181 -5.106 11.602 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.527 -4.834 12.840 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.684 -3.712 13.529 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.693 -6.493 13.225 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.345 -6.324 14.332 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.486 -6.123 15.534 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.577 -4.628 15.637 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.969 -3.611 13.871 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.821 -5.123 13.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.087 -3.612 14.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.653 -4.985 15.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.827 -3.520 16.128 1.00 0.00 H new ATOM 143 N LYS A 10 -10.796 -2.217 10.844 1.00 0.00 N ATOM 144 CA LYS A 10 -11.119 -0.826 10.565 1.00 0.00 C ATOM 145 C LYS A 10 -11.876 -0.658 9.247 1.00 0.00 C ATOM 146 O LYS A 10 -12.371 0.445 9.022 1.00 0.00 O ATOM 147 CB LYS A 10 -9.860 0.060 10.644 1.00 0.00 C ATOM 148 CG LYS A 10 -9.671 0.640 12.049 1.00 0.00 C ATOM 149 CD LYS A 10 -10.132 2.106 12.180 1.00 0.00 C ATOM 150 CE LYS A 10 -11.643 2.371 12.016 1.00 0.00 C ATOM 151 NZ LYS A 10 -12.078 2.567 10.611 1.00 0.00 N ATOM 0 H LYS A 10 -9.837 -2.480 10.616 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.802 -0.485 11.343 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.983 -0.526 10.370 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.939 0.872 9.921 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.224 0.029 12.762 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.618 0.574 12.322 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.826 2.473 13.159 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.599 2.699 11.436 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.196 1.533 12.442 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.910 3.256 12.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.785 3.329 10.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.257 2.823 10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.498 1.686 10.251 1.00 0.00 H new ATOM 165 N GLY A 11 -11.994 -1.685 8.404 1.00 0.00 N ATOM 166 CA GLY A 11 -12.752 -1.615 7.165 1.00 0.00 C ATOM 167 C GLY A 11 -12.119 -2.524 6.124 1.00 0.00 C ATOM 168 O GLY A 11 -11.315 -3.384 6.467 1.00 0.00 O ATOM 0 H GLY A 11 -11.561 -2.594 8.568 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.785 -1.914 7.342 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.775 -0.588 6.799 1.00 0.00 H new ATOM 172 N ASN A 12 -12.446 -2.331 4.849 1.00 0.00 N ATOM 173 CA ASN A 12 -11.810 -3.092 3.777 1.00 0.00 C ATOM 174 C ASN A 12 -10.789 -2.209 3.076 1.00 0.00 C ATOM 175 O ASN A 12 -10.958 -0.987 3.048 1.00 0.00 O ATOM 176 CB ASN A 12 -12.858 -3.646 2.802 1.00 0.00 C ATOM 177 CG ASN A 12 -13.744 -4.723 3.426 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.726 -4.956 4.632 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.544 -5.399 2.607 1.00 0.00 N ATOM 0 H ASN A 12 -13.144 -1.658 4.534 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.290 -3.953 4.198 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.485 -2.828 2.448 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.352 -4.060 1.930 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -15.157 -6.125 2.977 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.545 -5.191 1.608 1.00 0.00 H new ATOM 186 N VAL A 13 -9.734 -2.836 2.541 1.00 0.00 N ATOM 187 CA VAL A 13 -8.630 -2.178 1.863 1.00 0.00 C ATOM 188 C VAL A 13 -8.390 -2.847 0.509 1.00 0.00 C ATOM 189 O VAL A 13 -8.437 -4.070 0.394 1.00 0.00 O ATOM 190 CB VAL A 13 -7.360 -2.223 2.733 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.860 -3.635 3.051 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.236 -1.424 2.064 1.00 0.00 C ATOM 0 H VAL A 13 -9.630 -3.850 2.574 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.883 -1.131 1.697 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.643 -1.777 3.686 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.963 -3.573 3.667 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.633 -4.182 3.590 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.627 -4.156 2.122 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.342 -1.462 2.687 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.016 -1.854 1.087 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.550 -0.387 1.942 1.00 0.00 H new ATOM 202 N THR A 14 -8.097 -2.040 -0.510 1.00 0.00 N ATOM 203 CA THR A 14 -7.644 -2.498 -1.813 1.00 0.00 C ATOM 204 C THR A 14 -6.134 -2.268 -1.888 1.00 0.00 C ATOM 205 O THR A 14 -5.699 -1.117 -1.873 1.00 0.00 O ATOM 206 CB THR A 14 -8.405 -1.722 -2.899 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.789 -1.754 -2.610 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.180 -2.323 -4.288 1.00 0.00 C ATOM 0 H THR A 14 -8.172 -1.025 -0.446 1.00 0.00 H new ATOM 0 HA THR A 14 -7.841 -3.559 -1.967 1.00 0.00 H new ATOM 0 HB THR A 14 -8.031 -0.698 -2.903 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.279 -1.259 -3.299 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.735 -1.746 -5.028 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.117 -2.295 -4.529 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.528 -3.356 -4.298 1.00 0.00 H new ATOM 216 N PHE A 15 -5.322 -3.330 -1.958 1.00 0.00 N ATOM 217 CA PHE A 15 -3.958 -3.172 -2.452 1.00 0.00 C ATOM 218 C PHE A 15 -4.084 -3.233 -3.963 1.00 0.00 C ATOM 219 O PHE A 15 -4.570 -4.238 -4.480 1.00 0.00 O ATOM 220 CB PHE A 15 -3.012 -4.312 -2.046 1.00 0.00 C ATOM 221 CG PHE A 15 -2.610 -4.480 -0.595 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.412 -3.994 0.453 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.547 -5.356 -0.304 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.207 -4.449 1.763 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.343 -5.810 1.010 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.207 -5.393 2.034 1.00 0.00 C ATOM 0 H PHE A 15 -5.579 -4.279 -1.687 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.542 -2.250 -2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.474 -5.246 -2.365 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.096 -4.195 -2.625 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.186 -3.270 0.248 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.886 -5.680 -1.094 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.822 -4.071 2.566 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.524 -6.478 1.231 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.102 -5.799 3.029 1.00 0.00 H new ATOM 236 N ASP A 16 -3.607 -2.217 -4.672 1.00 0.00 N ATOM 237 CA ASP A 16 -3.416 -2.342 -6.100 1.00 0.00 C ATOM 238 C ASP A 16 -2.032 -2.951 -6.268 1.00 0.00 C ATOM 239 O ASP A 16 -1.148 -2.669 -5.458 1.00 0.00 O ATOM 240 CB ASP A 16 -3.558 -0.967 -6.751 1.00 0.00 C ATOM 241 CG ASP A 16 -5.020 -0.550 -6.777 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.765 -1.170 -7.567 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.365 0.351 -5.984 1.00 0.00 O ATOM 0 H ASP A 16 -3.350 -1.310 -4.282 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.157 -2.976 -6.588 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.972 -0.232 -6.199 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.161 -0.994 -7.766 1.00 0.00 H new ATOM 248 N HIS A 17 -1.832 -3.808 -7.265 1.00 0.00 N ATOM 249 CA HIS A 17 -0.530 -4.403 -7.513 1.00 0.00 C ATOM 250 C HIS A 17 -0.065 -3.939 -8.886 1.00 0.00 C ATOM 251 O HIS A 17 0.906 -3.189 -8.983 1.00 0.00 O ATOM 252 CB HIS A 17 -0.616 -5.926 -7.313 1.00 0.00 C ATOM 253 CG HIS A 17 0.674 -6.582 -6.869 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.191 -7.761 -7.355 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.562 -6.102 -5.940 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.382 -7.958 -6.765 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.666 -6.963 -5.908 1.00 0.00 N ATOM 0 H HIS A 17 -2.560 -4.105 -7.915 1.00 0.00 H new ATOM 0 HA HIS A 17 0.232 -4.078 -6.804 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.388 -6.138 -6.574 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.937 -6.384 -8.249 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.750 -8.375 -8.040 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.432 -5.215 -5.338 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.026 -8.804 -6.955 1.00 0.00 H new ATOM 265 N LYS A 18 -0.816 -4.281 -9.937 1.00 0.00 N ATOM 266 CA LYS A 18 -0.573 -3.720 -11.257 1.00 0.00 C ATOM 267 C LYS A 18 -0.881 -2.233 -11.205 1.00 0.00 C ATOM 268 O LYS A 18 -0.017 -1.425 -11.513 1.00 0.00 O ATOM 269 CB LYS A 18 -1.404 -4.408 -12.346 1.00 0.00 C ATOM 270 CG LYS A 18 -1.190 -3.722 -13.710 1.00 0.00 C ATOM 271 CD LYS A 18 -2.014 -4.374 -14.823 1.00 0.00 C ATOM 272 CE LYS A 18 -1.333 -5.635 -15.371 1.00 0.00 C ATOM 273 NZ LYS A 18 -2.268 -6.432 -16.186 1.00 0.00 N ATOM 0 H LYS A 18 -1.592 -4.941 -9.894 1.00 0.00 H new ATOM 0 HA LYS A 18 0.471 -3.885 -11.522 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.124 -5.459 -12.414 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.460 -4.376 -12.079 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.459 -2.669 -13.631 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.133 -3.762 -13.973 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.002 -4.631 -14.441 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.161 -3.659 -15.633 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.470 -5.353 -15.974 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.960 -6.239 -14.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.820 -7.334 -16.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.133 -6.619 -15.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.511 -5.906 -17.049 1.00 0.00 H new ATOM 287 N ALA A 19 -2.112 -1.876 -10.826 1.00 0.00 N ATOM 288 CA ALA A 19 -2.595 -0.502 -10.899 1.00 0.00 C ATOM 289 C ALA A 19 -1.686 0.483 -10.151 1.00 0.00 C ATOM 290 O ALA A 19 -1.563 1.630 -10.573 1.00 0.00 O ATOM 291 CB ALA A 19 -4.062 -0.434 -10.464 1.00 0.00 C ATOM 0 H ALA A 19 -2.799 -2.535 -10.460 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.551 -0.178 -11.939 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.411 0.597 -10.523 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.666 -1.060 -11.121 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.154 -0.791 -9.438 1.00 0.00 H new ATOM 297 N HIS A 20 -0.999 0.040 -9.090 1.00 0.00 N ATOM 298 CA HIS A 20 0.115 0.810 -8.531 1.00 0.00 C ATOM 299 C HIS A 20 1.345 0.673 -9.441 1.00 0.00 C ATOM 300 O HIS A 20 1.907 1.682 -9.864 1.00 0.00 O ATOM 301 CB HIS A 20 0.481 0.327 -7.120 1.00 0.00 C ATOM 302 CG HIS A 20 -0.304 0.845 -5.936 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.854 0.026 -4.984 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.231 2.099 -5.374 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.169 0.763 -3.914 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.793 2.039 -4.086 1.00 0.00 N ATOM 0 H HIS A 20 -1.193 -0.837 -8.608 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.198 1.852 -8.469 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.403 -0.760 -7.115 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.530 0.572 -6.951 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -0.999 -0.979 -5.077 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.186 2.978 -5.842 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.660 0.382 -3.030 1.00 0.00 H new ATOM 314 N ALA A 21 1.813 -0.552 -9.706 1.00 0.00 N ATOM 315 CA ALA A 21 3.014 -0.792 -10.502 1.00 0.00 C ATOM 316 C ALA A 21 3.097 0.049 -11.778 1.00 0.00 C ATOM 317 O ALA A 21 4.194 0.481 -12.115 1.00 0.00 O ATOM 318 CB ALA A 21 3.163 -2.269 -10.853 1.00 0.00 C ATOM 0 H ALA A 21 1.365 -1.405 -9.372 1.00 0.00 H new ATOM 0 HA ALA A 21 3.840 -0.479 -9.863 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.067 -2.413 -11.445 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.233 -2.855 -9.937 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.296 -2.596 -11.428 1.00 0.00 H new ATOM 324 N GLU A 22 1.982 0.295 -12.474 1.00 0.00 N ATOM 325 CA GLU A 22 1.980 1.125 -13.676 1.00 0.00 C ATOM 326 C GLU A 22 2.684 2.465 -13.443 1.00 0.00 C ATOM 327 O GLU A 22 3.359 2.966 -14.340 1.00 0.00 O ATOM 328 CB GLU A 22 0.556 1.353 -14.205 1.00 0.00 C ATOM 329 CG GLU A 22 -0.246 0.049 -14.267 1.00 0.00 C ATOM 330 CD GLU A 22 -1.376 0.070 -15.288 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.871 1.181 -15.573 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.732 -1.040 -15.742 1.00 0.00 O ATOM 0 H GLU A 22 1.065 -0.073 -12.220 1.00 0.00 H new ATOM 0 HA GLU A 22 2.540 0.578 -14.434 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.040 2.066 -13.562 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.605 1.797 -15.199 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.431 -0.772 -14.505 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.663 -0.157 -13.281 1.00 0.00 H new ATOM 339 N LYS A 23 2.519 3.047 -12.248 1.00 0.00 N ATOM 340 CA LYS A 23 3.123 4.309 -11.879 1.00 0.00 C ATOM 341 C LYS A 23 4.365 4.113 -10.994 1.00 0.00 C ATOM 342 O LYS A 23 5.354 4.820 -11.166 1.00 0.00 O ATOM 343 CB LYS A 23 2.019 5.241 -11.357 1.00 0.00 C ATOM 344 CG LYS A 23 1.435 4.997 -9.967 1.00 0.00 C ATOM 345 CD LYS A 23 0.007 5.537 -9.849 1.00 0.00 C ATOM 346 CE LYS A 23 -1.030 4.527 -10.368 1.00 0.00 C ATOM 347 NZ LYS A 23 -2.314 5.143 -10.768 1.00 0.00 N ATOM 0 H LYS A 23 1.950 2.638 -11.507 1.00 0.00 H new ATOM 0 HA LYS A 23 3.551 4.822 -12.740 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.412 6.257 -11.374 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.195 5.206 -12.070 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.438 3.928 -9.753 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.067 5.474 -9.218 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.207 5.775 -8.807 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.078 6.467 -10.412 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.610 3.996 -11.223 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.220 3.784 -9.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.071 4.432 -10.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.534 5.933 -10.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.240 5.498 -11.743 1.00 0.00 H new ATOM 361 N LEU A 24 4.347 3.149 -10.068 1.00 0.00 N ATOM 362 CA LEU A 24 5.458 2.841 -9.185 1.00 0.00 C ATOM 363 C LEU A 24 6.635 2.115 -9.843 1.00 0.00 C ATOM 364 O LEU A 24 7.781 2.506 -9.643 1.00 0.00 O ATOM 365 CB LEU A 24 4.929 1.980 -8.041 1.00 0.00 C ATOM 366 CG LEU A 24 4.310 2.854 -6.955 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.919 3.362 -7.291 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.156 2.044 -5.684 1.00 0.00 C ATOM 0 H LEU A 24 3.535 2.551 -9.914 1.00 0.00 H new ATOM 0 HA LEU A 24 5.856 3.799 -8.851 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.185 1.279 -8.420 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.740 1.387 -7.620 1.00 0.00 H new ATOM 0 HG LEU A 24 4.983 3.705 -6.851 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.547 3.975 -6.470 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.960 3.960 -8.201 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.249 2.515 -7.443 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.714 2.667 -4.907 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.509 1.188 -5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.134 1.694 -5.355 1.00 0.00 H new ATOM 380 N GLY A 25 6.373 1.002 -10.530 1.00 0.00 N ATOM 381 CA GLY A 25 7.418 0.189 -11.136 1.00 0.00 C ATOM 382 C GLY A 25 8.133 -0.747 -10.154 1.00 0.00 C ATOM 383 O GLY A 25 9.356 -0.836 -10.180 1.00 0.00 O ATOM 0 H GLY A 25 5.430 0.643 -10.679 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.981 -0.408 -11.937 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.155 0.848 -11.595 1.00 0.00 H new ATOM 387 N CYS A 26 7.368 -1.461 -9.317 1.00 0.00 N ATOM 388 CA CYS A 26 7.814 -2.501 -8.377 1.00 0.00 C ATOM 389 C CYS A 26 8.727 -1.956 -7.272 1.00 0.00 C ATOM 390 O CYS A 26 8.329 -1.915 -6.105 1.00 0.00 O ATOM 391 CB CYS A 26 8.432 -3.728 -9.032 1.00 0.00 C ATOM 392 SG CYS A 26 7.666 -4.330 -10.571 1.00 0.00 S ATOM 0 H CYS A 26 6.359 -1.320 -9.275 1.00 0.00 H new ATOM 0 HA CYS A 26 6.888 -2.841 -7.914 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.479 -3.508 -9.240 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.416 -4.542 -8.307 1.00 0.00 H new ATOM 397 N ASP A 27 9.935 -1.519 -7.636 1.00 0.00 N ATOM 398 CA ASP A 27 11.026 -1.159 -6.732 1.00 0.00 C ATOM 399 C ASP A 27 10.756 0.129 -5.940 1.00 0.00 C ATOM 400 O ASP A 27 11.602 0.594 -5.182 1.00 0.00 O ATOM 401 CB ASP A 27 12.337 -1.057 -7.526 1.00 0.00 C ATOM 402 CG ASP A 27 12.778 -2.404 -8.087 1.00 0.00 C ATOM 403 OD1 ASP A 27 13.035 -3.311 -7.267 1.00 0.00 O ATOM 404 OD2 ASP A 27 12.843 -2.504 -9.331 1.00 0.00 O ATOM 0 H ASP A 27 10.189 -1.402 -8.617 1.00 0.00 H new ATOM 0 HA ASP A 27 11.108 -1.951 -5.987 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.210 -0.349 -8.345 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.121 -0.660 -6.880 1.00 0.00 H new ATOM 409 N ALA A 28 9.575 0.728 -6.112 1.00 0.00 N ATOM 410 CA ALA A 28 9.087 1.789 -5.247 1.00 0.00 C ATOM 411 C ALA A 28 8.491 1.205 -3.960 1.00 0.00 C ATOM 412 O ALA A 28 8.538 1.858 -2.920 1.00 0.00 O ATOM 413 CB ALA A 28 8.045 2.603 -6.008 1.00 0.00 C ATOM 0 H ALA A 28 8.930 0.484 -6.864 1.00 0.00 H new ATOM 0 HA ALA A 28 9.914 2.438 -4.960 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.671 3.403 -5.369 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.500 3.034 -6.900 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.219 1.955 -6.299 1.00 0.00 H new ATOM 419 N CYS A 29 7.899 0.005 -4.033 1.00 0.00 N ATOM 420 CA CYS A 29 7.372 -0.712 -2.874 1.00 0.00 C ATOM 421 C CYS A 29 8.402 -1.745 -2.424 1.00 0.00 C ATOM 422 O CYS A 29 8.771 -1.803 -1.253 1.00 0.00 O ATOM 423 CB CYS A 29 6.075 -1.418 -3.200 1.00 0.00 C ATOM 424 SG CYS A 29 4.680 -0.272 -3.356 1.00 0.00 S ATOM 0 H CYS A 29 7.773 -0.497 -4.912 1.00 0.00 H new ATOM 0 HA CYS A 29 7.175 0.011 -2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.191 -1.972 -4.131 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.856 -2.147 -2.420 1.00 0.00 H new ATOM 429 N HIS A 30 8.826 -2.593 -3.362 1.00 0.00 N ATOM 430 CA HIS A 30 9.818 -3.625 -3.138 1.00 0.00 C ATOM 431 C HIS A 30 11.222 -3.044 -3.335 1.00 0.00 C ATOM 432 O HIS A 30 11.380 -1.843 -3.527 1.00 0.00 O ATOM 433 CB HIS A 30 9.524 -4.761 -4.124 1.00 0.00 C ATOM 434 CG HIS A 30 8.198 -5.438 -3.885 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.931 -6.365 -2.903 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.098 -5.365 -4.695 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.694 -6.841 -3.124 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.144 -6.268 -4.208 1.00 0.00 N ATOM 0 H HIS A 30 8.475 -2.574 -4.320 1.00 0.00 H new ATOM 0 HA HIS A 30 9.774 -4.010 -2.119 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.542 -4.364 -5.139 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.319 -5.504 -4.058 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.557 -6.640 -2.146 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.985 -4.725 -5.557 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.207 -7.585 -2.512 1.00 0.00 H new ATOM 446 N GLU A 31 12.233 -3.913 -3.298 1.00 0.00 N ATOM 447 CA GLU A 31 13.606 -3.674 -3.721 1.00 0.00 C ATOM 448 C GLU A 31 14.169 -5.080 -3.988 1.00 0.00 C ATOM 449 O GLU A 31 13.494 -6.055 -3.643 1.00 0.00 O ATOM 450 CB GLU A 31 14.351 -2.879 -2.625 1.00 0.00 C ATOM 451 CG GLU A 31 15.620 -2.147 -3.093 1.00 0.00 C ATOM 452 CD GLU A 31 16.849 -3.040 -3.138 1.00 0.00 C ATOM 453 OE1 GLU A 31 17.325 -3.417 -2.047 1.00 0.00 O ATOM 454 OE2 GLU A 31 17.257 -3.361 -4.275 1.00 0.00 O ATOM 0 H GLU A 31 12.102 -4.862 -2.949 1.00 0.00 H new ATOM 0 HA GLU A 31 13.709 -3.062 -4.617 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.665 -2.147 -2.200 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.622 -3.565 -1.822 1.00 0.00 H new ATOM 0 HG2 GLU A 31 15.446 -1.731 -4.085 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.814 -1.308 -2.425 1.00 0.00 H new ATOM 461 N GLY A 32 15.353 -5.189 -4.601 1.00 0.00 N ATOM 462 CA GLY A 32 16.155 -6.393 -4.794 1.00 0.00 C ATOM 463 C GLY A 32 15.412 -7.718 -4.624 1.00 0.00 C ATOM 464 O GLY A 32 15.572 -8.383 -3.604 1.00 0.00 O ATOM 0 H GLY A 32 15.807 -4.370 -5.005 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.585 -6.364 -5.795 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.986 -6.371 -4.089 1.00 0.00 H new ATOM 468 N THR A 33 14.638 -8.100 -5.648 1.00 0.00 N ATOM 469 CA THR A 33 13.864 -9.334 -5.724 1.00 0.00 C ATOM 470 C THR A 33 12.617 -9.251 -4.824 1.00 0.00 C ATOM 471 O THR A 33 12.719 -9.440 -3.613 1.00 0.00 O ATOM 472 CB THR A 33 14.741 -10.560 -5.421 1.00 0.00 C ATOM 473 OG1 THR A 33 15.914 -10.517 -6.214 1.00 0.00 O ATOM 474 CG2 THR A 33 14.006 -11.871 -5.717 1.00 0.00 C ATOM 0 H THR A 33 14.533 -7.525 -6.484 1.00 0.00 H new ATOM 0 HA THR A 33 13.507 -9.460 -6.746 1.00 0.00 H new ATOM 0 HB THR A 33 14.989 -10.529 -4.360 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.471 -11.299 -6.017 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.659 -12.714 -5.490 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.108 -11.932 -5.102 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.727 -11.902 -6.770 1.00 0.00 H new ATOM 482 N PRO A 34 11.426 -8.989 -5.390 1.00 0.00 N ATOM 483 CA PRO A 34 10.218 -8.805 -4.603 1.00 0.00 C ATOM 484 C PRO A 34 9.768 -10.133 -3.989 1.00 0.00 C ATOM 485 O PRO A 34 9.995 -11.200 -4.560 1.00 0.00 O ATOM 486 CB PRO A 34 9.183 -8.255 -5.586 1.00 0.00 C ATOM 487 CG PRO A 34 9.598 -8.898 -6.906 1.00 0.00 C ATOM 488 CD PRO A 34 11.123 -8.899 -6.810 1.00 0.00 C ATOM 0 HA PRO A 34 10.367 -8.125 -3.764 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.168 -8.532 -5.302 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.213 -7.167 -5.639 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.198 -9.906 -7.009 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.246 -8.326 -7.764 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.549 -9.741 -7.356 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.544 -7.992 -7.244 1.00 0.00 H new ATOM 496 N ALA A 35 9.117 -10.063 -2.825 1.00 0.00 N ATOM 497 CA ALA A 35 8.666 -11.211 -2.058 1.00 0.00 C ATOM 498 C ALA A 35 7.616 -10.723 -1.058 1.00 0.00 C ATOM 499 O ALA A 35 7.242 -9.549 -1.080 1.00 0.00 O ATOM 500 CB ALA A 35 9.865 -11.857 -1.351 1.00 0.00 C ATOM 0 H ALA A 35 8.885 -9.174 -2.382 1.00 0.00 H new ATOM 0 HA ALA A 35 8.220 -11.968 -2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.527 -12.719 -0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.594 -12.180 -2.094 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.327 -11.131 -0.681 1.00 0.00 H new ATOM 506 N LYS A 36 7.132 -11.615 -0.189 1.00 0.00 N ATOM 507 CA LYS A 36 6.162 -11.267 0.838 1.00 0.00 C ATOM 508 C LYS A 36 6.791 -10.320 1.867 1.00 0.00 C ATOM 509 O LYS A 36 7.735 -10.683 2.564 1.00 0.00 O ATOM 510 CB LYS A 36 5.508 -12.537 1.418 1.00 0.00 C ATOM 511 CG LYS A 36 5.269 -12.550 2.939 1.00 0.00 C ATOM 512 CD LYS A 36 4.163 -13.543 3.335 1.00 0.00 C ATOM 513 CE LYS A 36 2.735 -13.030 3.056 1.00 0.00 C ATOM 514 NZ LYS A 36 2.371 -11.873 3.897 1.00 0.00 N ATOM 0 H LYS A 36 7.406 -12.598 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 36 5.335 -10.703 0.406 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.550 -12.686 0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.135 -13.391 1.163 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.195 -12.814 3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.995 -11.549 3.273 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.316 -14.477 2.794 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.256 -13.771 4.397 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.652 -12.751 2.006 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.023 -13.837 3.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.416 -11.548 3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.389 -12.153 4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.051 -11.102 3.740 1.00 0.00 H new ATOM 528 N ILE A 37 6.238 -9.109 1.955 1.00 0.00 N ATOM 529 CA ILE A 37 6.669 -8.039 2.852 1.00 0.00 C ATOM 530 C ILE A 37 6.141 -8.247 4.275 1.00 0.00 C ATOM 531 O ILE A 37 6.750 -7.794 5.240 1.00 0.00 O ATOM 532 CB ILE A 37 6.275 -6.670 2.250 1.00 0.00 C ATOM 533 CG1 ILE A 37 7.115 -6.367 0.990 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.430 -5.542 3.280 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.493 -5.275 0.111 1.00 0.00 C ATOM 0 H ILE A 37 5.443 -8.837 1.377 1.00 0.00 H new ATOM 0 HA ILE A 37 7.755 -8.060 2.942 1.00 0.00 H new ATOM 0 HB ILE A 37 5.224 -6.723 1.965 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.116 -6.058 1.292 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.226 -7.280 0.404 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.145 -4.593 2.826 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.787 -5.741 4.137 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.468 -5.490 3.609 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.126 -5.104 -0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.503 -5.592 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.407 -4.352 0.684 1.00 0.00 H new ATOM 547 N ALA A 38 5.003 -8.928 4.378 1.00 0.00 N ATOM 548 CA ALA A 38 4.231 -9.172 5.592 1.00 0.00 C ATOM 549 C ALA A 38 3.480 -7.911 6.021 1.00 0.00 C ATOM 550 O ALA A 38 3.898 -7.203 6.937 1.00 0.00 O ATOM 551 CB ALA A 38 5.082 -9.783 6.714 1.00 0.00 C ATOM 0 H ALA A 38 4.567 -9.353 3.560 1.00 0.00 H new ATOM 0 HA ALA A 38 3.478 -9.927 5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.461 -9.945 7.595 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.494 -10.735 6.381 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.896 -9.103 6.964 1.00 0.00 H new ATOM 557 N ILE A 39 2.352 -7.640 5.361 1.00 0.00 N ATOM 558 CA ILE A 39 1.457 -6.567 5.768 1.00 0.00 C ATOM 559 C ILE A 39 0.571 -7.035 6.928 1.00 0.00 C ATOM 560 O ILE A 39 0.290 -8.224 7.066 1.00 0.00 O ATOM 561 CB ILE A 39 0.660 -6.052 4.557 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.586 -5.436 3.494 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.401 -5.029 4.972 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.284 -4.134 3.900 1.00 0.00 C ATOM 0 H ILE A 39 2.040 -8.155 4.538 1.00 0.00 H new ATOM 0 HA ILE A 39 2.033 -5.719 6.139 1.00 0.00 H new ATOM 0 HB ILE A 39 0.157 -6.917 4.124 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.348 -6.170 3.232 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.002 -5.249 2.593 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.943 -4.689 4.090 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.099 -5.491 5.670 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.082 -4.178 5.452 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.911 -3.786 3.079 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.535 -3.376 4.130 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.903 -4.312 4.780 1.00 0.00 H new ATOM 576 N ASP A 40 0.194 -6.066 7.767 1.00 0.00 N ATOM 577 CA ASP A 40 -0.628 -6.156 8.965 1.00 0.00 C ATOM 578 C ASP A 40 -0.706 -4.711 9.477 1.00 0.00 C ATOM 579 O ASP A 40 -1.384 -3.882 8.880 1.00 0.00 O ATOM 580 CB ASP A 40 -0.025 -7.168 9.959 1.00 0.00 C ATOM 581 CG ASP A 40 -0.518 -6.976 11.385 1.00 0.00 C ATOM 582 OD1 ASP A 40 -1.692 -7.293 11.651 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.296 -6.413 12.153 1.00 0.00 O ATOM 0 H ASP A 40 0.490 -5.104 7.602 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.633 -6.541 8.792 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.268 -8.179 9.631 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.061 -7.080 9.942 1.00 0.00 H new ATOM 588 N LYS A 41 0.075 -4.348 10.490 1.00 0.00 N ATOM 589 CA LYS A 41 0.115 -3.021 11.073 1.00 0.00 C ATOM 590 C LYS A 41 1.573 -2.663 11.387 1.00 0.00 C ATOM 591 O LYS A 41 1.842 -1.838 12.259 1.00 0.00 O ATOM 592 CB LYS A 41 -0.768 -3.031 12.330 1.00 0.00 C ATOM 593 CG LYS A 41 -1.285 -1.630 12.677 1.00 0.00 C ATOM 594 CD LYS A 41 -1.651 -1.527 14.161 1.00 0.00 C ATOM 595 CE LYS A 41 -0.381 -1.305 15.000 1.00 0.00 C ATOM 596 NZ LYS A 41 -0.666 -1.259 16.449 1.00 0.00 N ATOM 0 H LYS A 41 0.719 -4.998 10.940 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.268 -2.263 10.390 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.613 -3.702 12.175 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.198 -3.426 13.171 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.524 -0.888 12.435 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.159 -1.401 12.067 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.348 -0.704 14.316 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.156 -2.437 14.484 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.330 -2.106 14.797 1.00 0.00 H new ATOM 0 HE3 LYS A 41 0.094 -0.372 14.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.220 -1.108 16.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.324 -0.479 16.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.095 -2.158 16.747 1.00 0.00 H new ATOM 610 N LYS A 42 2.513 -3.287 10.667 1.00 0.00 N ATOM 611 CA LYS A 42 3.945 -3.137 10.871 1.00 0.00 C ATOM 612 C LYS A 42 4.517 -2.182 9.828 1.00 0.00 C ATOM 613 O LYS A 42 5.114 -1.161 10.178 1.00 0.00 O ATOM 614 CB LYS A 42 4.600 -4.531 10.786 1.00 0.00 C ATOM 615 CG LYS A 42 6.139 -4.539 10.892 1.00 0.00 C ATOM 616 CD LYS A 42 6.648 -4.879 12.300 1.00 0.00 C ATOM 617 CE LYS A 42 6.606 -6.398 12.547 1.00 0.00 C ATOM 618 NZ LYS A 42 7.137 -6.768 13.877 1.00 0.00 N ATOM 0 H LYS A 42 2.284 -3.927 9.906 1.00 0.00 H new ATOM 0 HA LYS A 42 4.152 -2.712 11.853 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.193 -5.155 11.582 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.314 -4.993 9.841 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.542 -5.262 10.183 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.522 -3.561 10.601 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.668 -4.515 12.420 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.038 -4.368 13.045 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.578 -6.749 12.459 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.184 -6.905 11.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.088 -7.800 13.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 8.127 -6.458 13.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.571 -6.307 14.617 1.00 0.00 H new ATOM 632 N SER A 43 4.384 -2.560 8.555 1.00 0.00 N ATOM 633 CA SER A 43 4.943 -1.830 7.427 1.00 0.00 C ATOM 634 C SER A 43 3.881 -0.863 6.899 1.00 0.00 C ATOM 635 O SER A 43 4.114 0.346 6.826 1.00 0.00 O ATOM 636 CB SER A 43 5.447 -2.833 6.377 1.00 0.00 C ATOM 637 OG SER A 43 6.327 -2.190 5.486 1.00 0.00 O ATOM 0 H SER A 43 3.874 -3.399 8.279 1.00 0.00 H new ATOM 0 HA SER A 43 5.805 -1.230 7.718 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.955 -3.663 6.868 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.604 -3.254 5.829 1.00 0.00 H new ATOM 0 HG SER A 43 6.647 -2.834 4.820 1.00 0.00 H new ATOM 643 N ALA A 44 2.679 -1.393 6.599 1.00 0.00 N ATOM 644 CA ALA A 44 1.481 -0.644 6.189 1.00 0.00 C ATOM 645 C ALA A 44 1.361 0.682 6.928 1.00 0.00 C ATOM 646 O ALA A 44 1.120 1.753 6.375 1.00 0.00 O ATOM 647 CB ALA A 44 0.237 -1.488 6.488 1.00 0.00 C ATOM 0 H ALA A 44 2.512 -2.399 6.638 1.00 0.00 H new ATOM 0 HA ALA A 44 1.566 -0.434 5.123 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.656 -0.940 6.187 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.291 -2.425 5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.189 -1.700 7.556 1.00 0.00 H new ATOM 653 N HIS A 45 1.551 0.543 8.227 1.00 0.00 N ATOM 654 CA HIS A 45 1.255 1.529 9.242 1.00 0.00 C ATOM 655 C HIS A 45 2.459 2.375 9.617 1.00 0.00 C ATOM 656 O HIS A 45 2.437 3.089 10.618 1.00 0.00 O ATOM 657 CB HIS A 45 0.655 0.790 10.427 1.00 0.00 C ATOM 658 CG HIS A 45 -0.837 0.986 10.408 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.441 1.970 11.145 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.715 0.615 9.413 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.662 2.160 10.639 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.894 1.361 9.580 1.00 0.00 N ATOM 0 H HIS A 45 1.939 -0.313 8.622 1.00 0.00 H new ATOM 0 HA HIS A 45 0.539 2.255 8.857 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.898 -0.271 10.374 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.074 1.167 11.360 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.032 2.467 11.936 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.530 -0.118 8.642 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.377 2.868 11.031 1.00 0.00 H new ATOM 670 N LYS A 46 3.491 2.306 8.791 1.00 0.00 N ATOM 671 CA LYS A 46 4.712 3.055 8.937 1.00 0.00 C ATOM 672 C LYS A 46 4.986 3.697 7.577 1.00 0.00 C ATOM 673 O LYS A 46 4.339 4.685 7.223 1.00 0.00 O ATOM 674 CB LYS A 46 5.750 2.048 9.454 1.00 0.00 C ATOM 675 CG LYS A 46 7.137 2.622 9.766 1.00 0.00 C ATOM 676 CD LYS A 46 8.169 1.509 10.023 1.00 0.00 C ATOM 677 CE LYS A 46 8.112 0.838 11.404 1.00 0.00 C ATOM 678 NZ LYS A 46 6.811 0.206 11.703 1.00 0.00 N ATOM 0 H LYS A 46 3.493 1.700 7.970 1.00 0.00 H new ATOM 0 HA LYS A 46 4.704 3.879 9.650 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.358 1.583 10.358 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.863 1.258 8.712 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.470 3.242 8.934 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.075 3.269 10.641 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.040 0.739 9.262 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.166 1.928 9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.895 0.082 11.464 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.329 1.583 12.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.949 -0.565 12.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.165 0.915 12.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.402 -0.177 10.827 1.00 0.00 H new ATOM 692 N ASP A 47 5.911 3.115 6.823 1.00 0.00 N ATOM 693 CA ASP A 47 6.456 3.602 5.572 1.00 0.00 C ATOM 694 C ASP A 47 5.695 3.037 4.373 1.00 0.00 C ATOM 695 O ASP A 47 5.702 3.653 3.310 1.00 0.00 O ATOM 696 CB ASP A 47 7.940 3.206 5.515 1.00 0.00 C ATOM 697 CG ASP A 47 8.154 1.708 5.713 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.743 1.230 6.799 1.00 0.00 O ATOM 699 OD2 ASP A 47 8.707 1.077 4.792 1.00 0.00 O ATOM 0 H ASP A 47 6.327 2.224 7.095 1.00 0.00 H new ATOM 0 HA ASP A 47 6.353 4.686 5.525 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.356 3.505 4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.488 3.752 6.282 1.00 0.00 H new ATOM 704 N ALA A 48 5.033 1.884 4.516 1.00 0.00 N ATOM 705 CA ALA A 48 4.420 1.235 3.368 1.00 0.00 C ATOM 706 C ALA A 48 3.157 1.962 2.909 1.00 0.00 C ATOM 707 O ALA A 48 3.150 2.535 1.824 1.00 0.00 O ATOM 708 CB ALA A 48 4.145 -0.233 3.668 1.00 0.00 C ATOM 0 H ALA A 48 4.913 1.393 5.402 1.00 0.00 H new ATOM 0 HA ALA A 48 5.127 1.285 2.540 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.686 -0.702 2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.082 -0.738 3.901 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.470 -0.310 4.520 1.00 0.00 H new ATOM 714 N CYS A 49 2.061 1.897 3.676 1.00 0.00 N ATOM 715 CA CYS A 49 0.785 2.403 3.192 1.00 0.00 C ATOM 716 C CYS A 49 0.642 3.884 3.568 1.00 0.00 C ATOM 717 O CYS A 49 0.696 4.746 2.689 1.00 0.00 O ATOM 718 CB CYS A 49 -0.411 1.570 3.599 1.00 0.00 C ATOM 719 SG CYS A 49 -0.437 -0.208 3.213 1.00 0.00 S ATOM 0 H CYS A 49 2.038 1.505 4.617 1.00 0.00 H new ATOM 0 HA CYS A 49 0.794 2.317 2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.528 1.672 4.678 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.292 2.017 3.139 1.00 0.00 H new ATOM 724 N LYS A 50 0.456 4.230 4.850 1.00 0.00 N ATOM 725 CA LYS A 50 0.335 5.629 5.253 1.00 0.00 C ATOM 726 C LYS A 50 1.678 6.380 5.201 1.00 0.00 C ATOM 727 O LYS A 50 2.136 6.867 6.233 1.00 0.00 O ATOM 728 CB LYS A 50 -0.323 5.732 6.641 1.00 0.00 C ATOM 729 CG LYS A 50 0.302 4.774 7.669 1.00 0.00 C ATOM 730 CD LYS A 50 0.172 5.280 9.116 1.00 0.00 C ATOM 731 CE LYS A 50 1.437 5.996 9.625 1.00 0.00 C ATOM 732 NZ LYS A 50 1.784 7.199 8.846 1.00 0.00 N ATOM 0 H LYS A 50 0.387 3.562 5.617 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.312 6.123 4.528 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.235 6.756 7.005 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.388 5.516 6.550 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.177 3.798 7.586 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.357 4.633 7.432 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -0.675 5.963 9.180 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.048 4.437 9.770 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.291 6.277 10.668 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.275 5.300 9.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.653 7.622 9.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.937 6.936 7.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.007 7.888 8.907 1.00 0.00 H new ATOM 746 N THR A 51 2.279 6.524 4.019 1.00 0.00 N ATOM 747 CA THR A 51 3.414 7.407 3.757 1.00 0.00 C ATOM 748 C THR A 51 3.453 7.739 2.260 1.00 0.00 C ATOM 749 O THR A 51 3.184 8.882 1.880 1.00 0.00 O ATOM 750 CB THR A 51 4.729 6.793 4.277 1.00 0.00 C ATOM 751 OG1 THR A 51 4.796 6.885 5.685 1.00 0.00 O ATOM 752 CG2 THR A 51 5.983 7.494 3.745 1.00 0.00 C ATOM 0 H THR A 51 1.978 6.011 3.190 1.00 0.00 H new ATOM 0 HA THR A 51 3.293 8.342 4.304 1.00 0.00 H new ATOM 0 HB THR A 51 4.714 5.761 3.927 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.482 6.046 6.083 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.871 7.010 4.152 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.001 7.431 2.657 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.970 8.541 4.047 1.00 0.00 H new ATOM 760 N CYS A 52 3.774 6.755 1.409 1.00 0.00 N ATOM 761 CA CYS A 52 3.953 6.960 -0.028 1.00 0.00 C ATOM 762 C CYS A 52 2.599 7.218 -0.704 1.00 0.00 C ATOM 763 O CYS A 52 2.014 6.352 -1.342 1.00 0.00 O ATOM 764 CB CYS A 52 4.660 5.780 -0.638 1.00 0.00 C ATOM 765 SG CYS A 52 4.842 6.066 -2.431 1.00 0.00 S ATOM 0 H CYS A 52 3.917 5.789 1.704 1.00 0.00 H new ATOM 0 HA CYS A 52 4.575 7.841 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.638 5.646 -0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.094 4.866 -0.457 1.00 0.00 H new ATOM 770 N HIS A 53 2.086 8.431 -0.535 1.00 0.00 N ATOM 771 CA HIS A 53 0.841 8.910 -1.122 1.00 0.00 C ATOM 772 C HIS A 53 0.862 10.436 -1.136 1.00 0.00 C ATOM 773 O HIS A 53 0.465 11.056 -2.123 1.00 0.00 O ATOM 774 CB HIS A 53 -0.374 8.425 -0.319 1.00 0.00 C ATOM 775 CG HIS A 53 -0.684 6.952 -0.427 1.00 0.00 C ATOM 776 ND1 HIS A 53 -0.376 5.989 0.506 1.00 0.00 N ATOM 777 CD2 HIS A 53 -1.044 6.304 -1.577 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.510 4.798 -0.092 1.00 0.00 C ATOM 779 NE2 HIS A 53 -0.909 4.923 -1.368 1.00 0.00 N ATOM 0 H HIS A 53 2.546 9.137 0.039 1.00 0.00 H new ATOM 0 HA HIS A 53 0.756 8.517 -2.135 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.213 8.667 0.731 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.249 8.987 -0.645 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -0.097 6.152 1.474 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -1.376 6.775 -2.490 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -0.320 3.852 0.393 1.00 0.00 H new ATOM 787 N LYS A 54 1.325 11.045 -0.036 1.00 0.00 N ATOM 788 CA LYS A 54 1.403 12.491 0.134 1.00 0.00 C ATOM 789 C LYS A 54 2.559 13.074 -0.691 1.00 0.00 C ATOM 790 O LYS A 54 3.474 13.687 -0.145 1.00 0.00 O ATOM 791 CB LYS A 54 1.536 12.832 1.627 1.00 0.00 C ATOM 792 CG LYS A 54 0.378 12.242 2.445 1.00 0.00 C ATOM 793 CD LYS A 54 0.385 12.725 3.901 1.00 0.00 C ATOM 794 CE LYS A 54 -0.224 14.131 4.025 1.00 0.00 C ATOM 795 NZ LYS A 54 -0.215 14.621 5.419 1.00 0.00 N ATOM 0 H LYS A 54 1.662 10.528 0.776 1.00 0.00 H new ATOM 0 HA LYS A 54 0.485 12.947 -0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.483 12.448 2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.558 13.914 1.753 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.569 12.515 1.979 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.440 11.154 2.426 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.177 12.027 4.521 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.407 12.734 4.279 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.333 14.824 3.394 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.249 14.116 3.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.635 15.572 5.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.768 13.975 6.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.764 14.661 5.766 1.00 0.00 H new ATOM 809 N SER A 55 2.479 12.888 -2.007 1.00 0.00 N ATOM 810 CA SER A 55 3.460 13.307 -2.992 1.00 0.00 C ATOM 811 C SER A 55 2.715 13.941 -4.164 1.00 0.00 C ATOM 812 O SER A 55 3.027 15.057 -4.567 1.00 0.00 O ATOM 813 CB SER A 55 4.292 12.099 -3.445 1.00 0.00 C ATOM 814 OG SER A 55 4.763 11.377 -2.322 1.00 0.00 O ATOM 0 H SER A 55 1.682 12.414 -2.433 1.00 0.00 H new ATOM 0 HA SER A 55 4.148 14.038 -2.567 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.687 11.448 -4.076 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.135 12.435 -4.049 1.00 0.00 H new ATOM 0 HG SER A 55 5.290 10.609 -2.625 1.00 0.00 H new ATOM 820 N ASN A 56 1.720 13.219 -4.698 1.00 0.00 N ATOM 821 CA ASN A 56 0.848 13.691 -5.763 1.00 0.00 C ATOM 822 C ASN A 56 -0.570 13.869 -5.219 1.00 0.00 C ATOM 823 O ASN A 56 -1.073 14.987 -5.141 1.00 0.00 O ATOM 824 CB ASN A 56 0.909 12.686 -6.917 1.00 0.00 C ATOM 825 CG ASN A 56 0.227 13.194 -8.183 1.00 0.00 C ATOM 826 OD1 ASN A 56 -0.659 14.041 -8.149 1.00 0.00 O ATOM 827 ND2 ASN A 56 0.677 12.685 -9.324 1.00 0.00 N ATOM 0 H ASN A 56 1.501 12.272 -4.390 1.00 0.00 H new ATOM 0 HA ASN A 56 1.172 14.662 -6.138 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.952 12.458 -7.139 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.438 11.754 -6.606 1.00 0.00 H new ATOM 0 HD21 ASN A 56 0.284 12.997 -10.212 1.00 0.00 H new ATOM 0 HD22 ASN A 56 1.416 11.982 -9.312 1.00 0.00 H new ATOM 834 N ASN A 57 -1.218 12.766 -4.828 1.00 0.00 N ATOM 835 CA ASN A 57 -2.640 12.721 -4.519 1.00 0.00 C ATOM 836 C ASN A 57 -2.964 11.346 -3.932 1.00 0.00 C ATOM 837 O ASN A 57 -2.177 10.416 -4.096 1.00 0.00 O ATOM 838 CB ASN A 57 -3.455 12.927 -5.809 1.00 0.00 C ATOM 839 CG ASN A 57 -3.330 11.715 -6.732 1.00 0.00 C ATOM 840 OD1 ASN A 57 -2.253 11.430 -7.249 1.00 0.00 O ATOM 841 ND2 ASN A 57 -4.415 10.968 -6.904 1.00 0.00 N ATOM 0 H ASN A 57 -0.754 11.865 -4.717 1.00 0.00 H new ATOM 0 HA ASN A 57 -2.892 13.506 -3.806 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.503 13.093 -5.559 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -3.105 13.821 -6.326 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.370 10.128 -7.481 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.293 11.235 -6.459 1.00 0.00 H new ATOM 848 N GLY A 58 -4.138 11.210 -3.301 1.00 0.00 N ATOM 849 CA GLY A 58 -4.723 9.915 -2.967 1.00 0.00 C ATOM 850 C GLY A 58 -5.442 9.918 -1.612 1.00 0.00 C ATOM 851 O GLY A 58 -5.204 10.796 -0.779 1.00 0.00 O ATOM 0 H GLY A 58 -4.708 12.004 -3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.429 9.629 -3.747 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -3.938 9.159 -2.955 1.00 0.00 H new ATOM 855 N PRO A 59 -6.320 8.931 -1.364 1.00 0.00 N ATOM 856 CA PRO A 59 -7.020 8.742 -0.097 1.00 0.00 C ATOM 857 C PRO A 59 -6.053 8.218 0.964 1.00 0.00 C ATOM 858 O PRO A 59 -6.094 7.055 1.357 1.00 0.00 O ATOM 859 CB PRO A 59 -8.147 7.760 -0.426 1.00 0.00 C ATOM 860 CG PRO A 59 -7.544 6.896 -1.534 1.00 0.00 C ATOM 861 CD PRO A 59 -6.698 7.897 -2.317 1.00 0.00 C ATOM 0 HA PRO A 59 -7.425 9.663 0.322 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.428 7.164 0.442 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.046 8.277 -0.762 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -6.940 6.083 -1.130 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.314 6.441 -2.157 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.817 7.416 -2.742 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.262 8.319 -3.148 1.00 0.00 H new ATOM 869 N THR A 60 -5.188 9.109 1.442 1.00 0.00 N ATOM 870 CA THR A 60 -4.192 8.822 2.467 1.00 0.00 C ATOM 871 C THR A 60 -4.421 9.669 3.724 1.00 0.00 C ATOM 872 O THR A 60 -3.603 9.641 4.641 1.00 0.00 O ATOM 873 CB THR A 60 -2.800 9.014 1.847 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.784 8.479 2.671 1.00 0.00 O ATOM 875 CG2 THR A 60 -2.494 10.487 1.550 1.00 0.00 C ATOM 0 H THR A 60 -5.161 10.076 1.118 1.00 0.00 H new ATOM 0 HA THR A 60 -4.279 7.790 2.806 1.00 0.00 H new ATOM 0 HB THR A 60 -2.814 8.470 0.903 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.027 8.602 3.612 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.499 10.571 1.113 1.00 0.00 H new ATOM 0 HG22 THR A 60 -3.232 10.878 0.850 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.533 11.061 2.476 1.00 0.00 H new ATOM 883 N LYS A 61 -5.530 10.423 3.788 1.00 0.00 N ATOM 884 CA LYS A 61 -5.801 11.298 4.924 1.00 0.00 C ATOM 885 C LYS A 61 -5.768 10.515 6.240 1.00 0.00 C ATOM 886 O LYS A 61 -5.136 10.947 7.200 1.00 0.00 O ATOM 887 CB LYS A 61 -7.054 12.154 4.700 1.00 0.00 C ATOM 888 CG LYS A 61 -8.328 11.348 4.917 1.00 0.00 C ATOM 889 CD LYS A 61 -9.615 12.134 4.635 1.00 0.00 C ATOM 890 CE LYS A 61 -9.858 12.336 3.132 1.00 0.00 C ATOM 891 NZ LYS A 61 -11.144 13.012 2.862 1.00 0.00 N ATOM 0 H LYS A 61 -6.248 10.440 3.064 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.996 12.028 5.010 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.041 13.005 5.381 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.045 12.556 3.687 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.303 10.468 4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.350 10.991 5.947 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.463 11.606 5.070 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.559 13.106 5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.044 12.925 2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.845 11.369 2.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.267 13.128 1.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -11.924 12.438 3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.148 13.946 3.319 1.00 0.00 H new ATOM 905 N CYS A 62 -6.430 9.353 6.219 1.00 0.00 N ATOM 906 CA CYS A 62 -6.423 8.303 7.228 1.00 0.00 C ATOM 907 C CYS A 62 -7.431 7.232 6.808 1.00 0.00 C ATOM 908 O CYS A 62 -7.049 6.157 6.344 1.00 0.00 O ATOM 909 CB CYS A 62 -6.734 8.835 8.611 1.00 0.00 C ATOM 910 SG CYS A 62 -7.087 7.493 9.797 1.00 0.00 S ATOM 0 H CYS A 62 -7.030 9.109 5.431 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.423 7.875 7.290 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.890 9.424 8.971 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.591 9.506 8.557 1.00 0.00 H new ATOM 915 N GLY A 63 -8.723 7.560 6.905 1.00 0.00 N ATOM 916 CA GLY A 63 -9.825 6.680 6.547 1.00 0.00 C ATOM 917 C GLY A 63 -9.991 6.596 5.032 1.00 0.00 C ATOM 918 O GLY A 63 -11.004 7.031 4.491 1.00 0.00 O ATOM 0 H GLY A 63 -9.033 8.471 7.244 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.646 5.684 6.952 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.748 7.046 6.997 1.00 0.00 H new ATOM 922 N GLY A 64 -8.983 6.046 4.356 1.00 0.00 N ATOM 923 CA GLY A 64 -9.015 5.726 2.939 1.00 0.00 C ATOM 924 C GLY A 64 -9.075 4.213 2.778 1.00 0.00 C ATOM 925 O GLY A 64 -10.010 3.661 2.205 1.00 0.00 O ATOM 0 H GLY A 64 -8.096 5.805 4.798 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.881 6.190 2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -8.130 6.123 2.442 1.00 0.00 H new ATOM 929 N CYS A 65 -8.091 3.534 3.364 1.00 0.00 N ATOM 930 CA CYS A 65 -7.843 2.099 3.252 1.00 0.00 C ATOM 931 C CYS A 65 -8.729 1.309 4.218 1.00 0.00 C ATOM 932 O CYS A 65 -8.386 0.208 4.639 1.00 0.00 O ATOM 933 CB CYS A 65 -6.394 1.890 3.602 1.00 0.00 C ATOM 934 SG CYS A 65 -5.350 2.837 2.471 1.00 0.00 S ATOM 0 H CYS A 65 -7.407 3.997 3.963 1.00 0.00 H new ATOM 0 HA CYS A 65 -8.072 1.749 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.210 2.202 4.630 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.145 0.831 3.541 1.00 0.00 H new ATOM 939 N HIS A 66 -9.841 1.903 4.641 1.00 0.00 N ATOM 940 CA HIS A 66 -10.591 1.430 5.784 1.00 0.00 C ATOM 941 C HIS A 66 -12.033 1.897 5.647 1.00 0.00 C ATOM 942 O HIS A 66 -12.509 2.708 6.440 1.00 0.00 O ATOM 943 CB HIS A 66 -9.933 1.964 7.064 1.00 0.00 C ATOM 944 CG HIS A 66 -8.621 1.302 7.394 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.438 -0.041 7.625 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.414 1.923 7.587 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.158 -0.218 7.973 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.490 0.946 7.985 1.00 0.00 N ATOM 0 H HIS A 66 -10.243 2.728 4.195 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.591 0.341 5.835 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.772 3.037 6.958 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.619 1.826 7.899 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.148 -0.769 7.546 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.211 2.976 7.456 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.719 -1.175 8.213 1.00 0.00 H new ATOM 956 N ILE A 67 -12.721 1.376 4.631 1.00 0.00 N ATOM 957 CA ILE A 67 -14.137 1.642 4.442 1.00 0.00 C ATOM 958 C ILE A 67 -14.908 0.954 5.573 1.00 0.00 C ATOM 959 O ILE A 67 -15.046 -0.270 5.565 1.00 0.00 O ATOM 960 CB ILE A 67 -14.592 1.154 3.052 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.787 1.793 1.903 1.00 0.00 C ATOM 962 CG2 ILE A 67 -16.096 1.394 2.856 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.909 3.318 1.806 1.00 0.00 C ATOM 0 H ILE A 67 -12.312 0.764 3.925 1.00 0.00 H new ATOM 0 HA ILE A 67 -14.336 2.713 4.479 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.396 0.082 3.018 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.736 1.533 2.026 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -14.115 1.355 0.960 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.395 1.042 1.869 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.654 0.851 3.619 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -16.309 2.460 2.941 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -13.310 3.679 0.970 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -14.953 3.590 1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -13.551 3.771 2.731 1.00 0.00 H new ATOM 975 N LYS A 68 -15.394 1.736 6.538 1.00 0.00 N ATOM 976 CA LYS A 68 -16.302 1.326 7.589 1.00 0.00 C ATOM 977 C LYS A 68 -16.966 2.609 8.080 1.00 0.00 C ATOM 978 O LYS A 68 -16.341 3.671 7.854 1.00 0.00 O ATOM 979 CB LYS A 68 -15.528 0.634 8.724 1.00 0.00 C ATOM 980 CG LYS A 68 -16.439 -0.022 9.771 1.00 0.00 C ATOM 981 CD LYS A 68 -17.061 -1.314 9.224 1.00 0.00 C ATOM 982 CE LYS A 68 -18.153 -1.829 10.169 1.00 0.00 C ATOM 983 NZ LYS A 68 -18.799 -3.047 9.637 1.00 0.00 N ATOM 984 OXT LYS A 68 -18.063 2.501 8.668 1.00 0.00 O ATOM 0 H LYS A 68 -15.146 2.723 6.603 1.00 0.00 H new ATOM 0 HA LYS A 68 -17.042 0.609 7.234 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -14.873 -0.125 8.297 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -14.889 1.366 9.217 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -15.865 -0.243 10.671 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -17.228 0.673 10.059 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -17.484 -1.131 8.236 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -16.288 -2.074 9.104 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -17.719 -2.043 11.146 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -18.904 -1.053 10.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -19.532 -3.369 10.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -19.234 -2.835 8.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -18.086 -3.795 9.520 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.412 -6.675 -5.043 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.919 -9.291 -2.790 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.085 -8.786 -7.185 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.618 -4.086 -7.285 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.155 -4.476 -2.642 1.00 0.00 C HETATM 1004 NA HEC A 69 4.894 -8.679 -5.003 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.586 -9.544 -3.989 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.121 -10.833 -4.342 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.741 -10.704 -5.565 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.597 -9.325 -5.984 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.425 -11.825 -6.313 1.00 0.00 C HETATM 1010 CAA HEC A 69 5.017 -12.094 -3.511 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.600 -12.675 -3.462 1.00 0.00 C HETATM 1012 CGA HEC A 69 3.131 -13.073 -4.855 1.00 0.00 C HETATM 1013 O1A HEC A 69 3.580 -14.146 -5.310 1.00 0.00 O HETATM 1014 O2A HEC A 69 2.353 -12.290 -5.442 1.00 0.00 O HETATM 1015 NB HEC A 69 5.210 -6.472 -6.905 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.858 -7.461 -7.590 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.287 -6.893 -8.851 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.818 -5.595 -8.906 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.161 -5.325 -7.648 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.143 -7.583 -9.888 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.948 -4.625 -10.068 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.081 -5.010 -11.270 1.00 0.00 C HETATM 1023 NC HEC A 69 3.989 -4.648 -4.969 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.148 -3.797 -6.013 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.738 -2.486 -5.570 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.456 -2.577 -4.229 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.510 -3.972 -3.884 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.640 -1.234 -6.396 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.291 -1.431 -3.250 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.948 -0.706 -3.340 1.00 0.00 C HETATM 1031 ND HEC A 69 3.576 -6.864 -3.103 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.175 -5.821 -2.334 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.790 -6.337 -1.051 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.991 -7.696 -1.074 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.488 -8.026 -2.394 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.400 -5.497 0.137 1.00 0.00 C HETATM 1037 CAD HEC A 69 3.129 -8.556 0.157 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.875 -8.868 0.976 1.00 0.00 C HETATM 1039 CGD HEC A 69 2.304 -9.420 2.330 1.00 0.00 C HETATM 1040 O1D HEC A 69 3.438 -9.942 2.412 1.00 0.00 O HETATM 1041 O2D HEC A 69 1.515 -9.372 3.295 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.230 -4.846 0.411 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.531 -4.889 -0.116 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.156 -6.147 0.977 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.619 -0.994 -6.811 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.930 -1.389 -7.208 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.300 -0.410 -5.769 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.104 -7.849 -9.448 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.639 -8.486 -10.233 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.304 -6.912 -10.732 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.236 -12.226 -5.705 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.704 -12.615 -6.523 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.829 -11.443 -7.251 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 1.275 -7.967 1.107 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.252 -9.593 0.452 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.827 -0.288 -4.339 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.140 -1.410 -3.141 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.918 0.098 -2.604 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.374 -5.997 -11.629 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.033 -5.029 -10.971 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.218 -4.279 -12.067 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.581 -13.544 -2.805 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.915 -11.940 -3.039 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.569 -9.505 -0.150 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.846 -8.072 0.820 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.696 -12.844 -3.916 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.349 -11.879 -2.495 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.844 -3.773 -1.869 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.562 -3.306 -8.044 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.672 -9.431 -7.839 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.724 -10.132 -2.124 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.645 -9.733 3.024 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.141 -12.644 -6.331 1.00 0.00 H new HETATM 1074 FE HEC A 70 -0.942 3.450 -2.698 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.094 5.267 -4.735 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.667 1.802 -1.279 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.201 1.673 -0.628 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.778 5.120 -4.083 1.00 0.00 C HETATM 1079 NA HEC A 70 -2.996 3.514 -2.965 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.638 4.313 -3.872 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.049 4.026 -3.780 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.209 3.028 -2.846 1.00 0.00 C HETATM 1083 C4A HEC A 70 -3.904 2.734 -2.296 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.512 2.347 -2.504 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.154 4.704 -4.556 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.332 4.166 -5.978 1.00 0.00 C HETATM 1087 CGA HEC A 70 -7.411 4.936 -6.734 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.103 5.746 -6.079 1.00 0.00 O HETATM 1089 O2A HEC A 70 -7.517 4.705 -7.956 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.194 2.033 -1.175 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.394 1.525 -0.769 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.127 0.566 0.280 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.763 0.551 0.498 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.173 1.455 -0.471 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.170 -0.306 0.935 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.007 -0.353 1.455 1.00 0.00 C HETATM 1097 CBB HEC A 70 -0.061 -1.829 1.047 1.00 0.00 C HETATM 1098 NC HEC A 70 1.129 3.341 -2.466 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.770 2.541 -1.566 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.195 2.756 -1.720 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.356 3.746 -2.675 1.00 0.00 C HETATM 1102 C4C HEC A 70 2.034 4.105 -3.146 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.289 2.092 -0.902 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.653 4.400 -3.146 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.944 3.597 -2.976 1.00 0.00 C HETATM 1106 ND HEC A 70 -0.701 4.932 -4.160 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.495 5.480 -4.520 1.00 0.00 C HETATM 1108 C2D HEC A 70 0.211 6.540 -5.462 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.158 6.619 -5.597 1.00 0.00 C HETATM 1110 C4D HEC A 70 -1.728 5.546 -4.816 1.00 0.00 C HETATM 1111 CMD HEC A 70 1.229 7.421 -6.142 1.00 0.00 C HETATM 1112 CAD HEC A 70 -1.940 7.635 -6.403 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.095 7.177 -7.853 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.317 7.703 -8.586 1.00 0.00 C HETATM 1115 O1D HEC A 70 -3.495 7.222 -9.726 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.039 8.543 -8.015 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.797 7.968 -5.390 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.907 6.805 -6.732 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.719 8.128 -6.797 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.159 2.342 0.151 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.232 1.011 -1.028 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.263 2.446 -1.241 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.926 0.322 1.406 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.641 -0.938 0.182 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.697 -0.933 1.691 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.225 3.087 -2.140 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -6.914 1.863 -3.394 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.339 1.598 -1.731 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.205 7.478 -8.406 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.126 6.088 -7.869 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 6.098 3.375 -1.920 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.869 2.665 -3.536 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.786 4.179 -3.351 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -1.101 -2.157 1.038 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.366 -1.951 0.052 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.503 -2.430 1.760 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -5.387 4.238 -6.517 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.597 3.109 -5.938 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.923 7.781 -5.956 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -1.431 8.598 -6.374 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.092 4.586 -4.013 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -5.947 5.773 -4.606 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.629 5.661 -4.496 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.877 1.126 0.029 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.519 1.264 -0.863 1.00 0.00 H new HETATM 0 HHA HEC A 70 -3.773 5.824 -5.381 1.00 0.00 H new HETATM 0 H2A HEC A 70 -8.368 5.064 -8.284 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.684 1.181 8.711 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.475 -2.166 9.584 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.109 1.968 11.726 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.727 4.503 7.746 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.628 0.363 5.423 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.176 0.102 10.369 1.00 0.00 N HETATM 1155 C1A HEC A 71 -4.963 -1.242 10.520 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.381 -1.583 11.859 1.00 0.00 C HETATM 1157 C3A HEC A 71 -5.877 -0.444 12.451 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.739 0.635 11.498 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.437 -0.380 13.853 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.382 -2.953 12.490 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.678 -3.720 12.215 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.157 -4.433 13.470 1.00 0.00 C HETATM 1163 O1A HEC A 71 -7.140 -5.681 13.461 1.00 0.00 O HETATM 1164 O2A HEC A 71 -7.560 -3.708 14.405 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.323 2.912 9.564 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.882 2.998 10.805 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.175 4.390 11.048 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.683 5.108 9.977 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.213 4.152 9.006 1.00 0.00 C HETATM 1170 CMB HEC A 71 -6.905 4.925 12.253 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.499 6.608 9.868 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.454 7.162 10.835 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.178 2.263 6.915 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.305 3.606 6.787 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.980 3.974 5.428 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.750 2.806 4.739 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.813 1.720 5.708 1.00 0.00 C HETATM 1178 CMC HEC A 71 -4.033 5.358 4.813 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.708 2.684 3.219 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.851 3.732 2.487 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.118 -0.581 7.696 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.757 -0.661 6.376 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.524 -2.055 6.087 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.783 -2.775 7.232 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.132 -1.827 8.267 1.00 0.00 C HETATM 1186 CMD HEC A 71 -3.111 -2.619 4.754 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.750 -4.288 7.341 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.877 -5.009 6.593 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.311 -5.927 5.520 1.00 0.00 C HETATM 1190 O1D HEC A 71 -4.605 -5.661 4.338 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.559 -6.849 5.898 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.868 -2.379 4.007 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -2.156 -2.186 4.456 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -3.009 -3.701 4.833 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -5.050 5.745 4.874 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.359 6.023 5.354 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.728 5.304 3.768 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -7.903 4.489 12.297 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.355 4.664 13.157 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -6.986 6.009 12.177 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.289 -1.055 13.936 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.668 -0.677 14.566 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.759 0.638 14.070 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.474 -5.589 7.297 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -5.544 -4.277 6.137 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.234 4.730 2.702 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.818 3.659 2.827 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -2.893 3.551 1.413 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.754 6.943 11.860 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.489 6.698 10.632 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.373 8.241 10.704 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.447 -3.031 11.866 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.515 -4.446 11.418 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.793 -4.645 6.960 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.797 -4.564 8.394 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.536 -3.526 12.110 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.242 -2.855 13.567 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.369 0.084 4.402 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.677 5.564 7.502 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.598 2.215 12.668 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.356 -3.203 9.897 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.421 -7.481 5.162 1.00 0.00 H new HETATM 0 H2A HEC A 71 -7.869 -4.271 15.146 1.00 0.00 H new