USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 574 hydrogens (19 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: B 4 M3L H2 : B 4 M3L N : B 3 THR C :(H bumps) USER MOD Set 1.1: B 10 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 11 THR OG1 : rot 180:sc= -0.0608 USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: B 6 THR OG1 : rot -43:sc= 0.654 USER MOD Set 3.1: A 31 ASN : amide:sc= -10.5! K(o=-18!,f=-5.7) USER MOD Set 3.2: A 33 TYR OH : rot -60:sc= -7.69! USER MOD Set 4.1: A 26 CYS SG : rot -179:sc= -35.9! USER MOD Set 4.2: A 29 CYS SG : rot 29:sc= -63.1! USER MOD Set 4.3: A 53 CYS SG : rot 23:sc= -55.5! USER MOD Set 4.4: A 56 CYS SG : rot -133:sc= -49.3! USER MOD Set 5.1: A 11 CYS SG : rot 149:sc= -44.2! USER MOD Set 5.2: A 13 CYS SG : rot -156:sc= -40.7! USER MOD Set 5.3: A 15 THR OG1 : rot 180:sc= -0.701 USER MOD Set 5.4: A 23 TYR OH : rot 130:sc= -6.36! USER MOD Set 5.5: A 34 HIS : no HE2:sc= -22.8! C(o=-1.7e+02!,f=-2.4e+02!) USER MOD Set 5.6: A 37 CYS SG : rot 120:sc= -53.9! USER MOD Single : A 1 GLY N :NH3+ -135:sc= -0.301 (180deg=-1.58!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -119:sc= 0.792 USER MOD Single : A 21 LYS NZ :NH3+ 178:sc= 0.118 (180deg=0.116) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= -1.74! K(o=-1.7!,f=-0.32) USER MOD Single : A 43 SER OG : rot 180:sc= -1.11 USER MOD Single : A 51 TYR OH : rot 150:sc= -0.126 USER MOD Single : A 55 GLN : amide:sc= -0.683 K(o=-0.68,f=-0.05) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 58 SER OG : rot 89:sc= 0.0194 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ 156:sc= 0.623 (180deg=0.0735) USER MOD Single : B 3 THR OG1 : rot 150:sc= -0.0308 USER MOD Single : B 5 GLN : amide:sc= -0.226 K(o=-0.23,f=-1.4) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.510 26.118 -28.749 1.00 0.00 N ATOM 2 CA GLY A 1 6.910 24.755 -28.732 1.00 0.00 C ATOM 3 C GLY A 1 6.047 24.592 -27.484 1.00 0.00 C ATOM 4 O GLY A 1 6.444 23.932 -26.526 1.00 0.00 O ATOM 0 H1 GLY A 1 7.417 26.526 -29.701 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.016 26.723 -28.063 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.517 26.057 -28.495 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.307 24.601 -29.627 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.696 24.000 -28.744 1.00 0.00 H new ATOM 9 N PRO A 2 4.880 25.181 -27.485 1.00 0.00 N ATOM 10 CA PRO A 2 3.937 25.103 -26.330 1.00 0.00 C ATOM 11 C PRO A 2 3.659 23.659 -25.915 1.00 0.00 C ATOM 12 O PRO A 2 3.599 22.761 -26.754 1.00 0.00 O ATOM 13 CB PRO A 2 2.661 25.781 -26.847 1.00 0.00 C ATOM 14 CG PRO A 2 3.107 26.661 -27.970 1.00 0.00 C ATOM 15 CD PRO A 2 4.333 25.990 -28.586 1.00 0.00 C ATOM 0 HA PRO A 2 4.343 25.582 -25.439 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.935 25.043 -27.190 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.178 26.361 -26.061 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.315 26.777 -28.710 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.352 27.659 -27.607 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.063 25.371 -29.441 1.00 0.00 H new ATOM 0 HD3 PRO A 2 5.056 26.725 -28.940 1.00 0.00 H new ATOM 23 N LEU A 3 3.491 23.446 -24.612 1.00 0.00 N ATOM 24 CA LEU A 3 3.223 22.110 -24.094 1.00 0.00 C ATOM 25 C LEU A 3 1.962 21.534 -24.733 1.00 0.00 C ATOM 26 O LEU A 3 1.884 20.336 -25.006 1.00 0.00 O ATOM 27 CB LEU A 3 3.054 22.167 -22.572 1.00 0.00 C ATOM 28 CG LEU A 3 2.917 20.749 -22.004 1.00 0.00 C ATOM 29 CD1 LEU A 3 4.254 20.003 -22.120 1.00 0.00 C ATOM 30 CD2 LEU A 3 2.510 20.834 -20.530 1.00 0.00 C ATOM 0 H LEU A 3 3.536 24.176 -23.901 1.00 0.00 H new ATOM 0 HA LEU A 3 4.066 21.464 -24.340 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.912 22.666 -22.121 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.173 22.756 -22.318 1.00 0.00 H new ATOM 0 HG LEU A 3 2.158 20.208 -22.569 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.146 18.997 -21.714 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.547 19.942 -23.168 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.020 20.540 -21.560 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.411 19.828 -20.121 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.272 21.379 -19.973 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.557 21.355 -20.445 1.00 0.00 H new ATOM 42 N GLY A 4 0.976 22.396 -24.966 1.00 50.00 N ATOM 43 CA GLY A 4 -0.279 21.965 -25.574 1.00 50.00 C ATOM 44 C GLY A 4 -1.330 21.672 -24.508 1.00 50.00 C ATOM 45 O GLY A 4 -2.439 21.240 -24.822 1.00 50.00 O ATOM 0 H GLY A 4 1.021 23.391 -24.745 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -0.645 22.739 -26.248 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -0.108 21.073 -26.176 1.00 50.00 H new ATOM 49 N SER A 5 -0.973 21.914 -23.249 1.00 50.00 N ATOM 50 CA SER A 5 -1.892 21.676 -22.139 1.00 50.00 C ATOM 51 C SER A 5 -2.709 20.408 -22.367 1.00 50.00 C ATOM 52 O SER A 5 -3.730 20.431 -23.053 1.00 50.00 O ATOM 53 CB SER A 5 -2.835 22.869 -21.978 1.00 50.00 C ATOM 54 OG SER A 5 -2.125 23.955 -21.399 1.00 50.00 O ATOM 0 H SER A 5 -0.059 22.273 -22.973 1.00 50.00 H new ATOM 0 HA SER A 5 -1.302 21.550 -21.231 1.00 50.00 H new ATOM 0 HB2 SER A 5 -3.240 23.160 -22.947 1.00 50.00 H new ATOM 0 HB3 SER A 5 -3.681 22.596 -21.348 1.00 50.00 H new ATOM 0 HG SER A 5 -2.727 24.722 -21.296 1.00 50.00 H new ATOM 60 N ASP A 6 -2.253 19.306 -21.784 1.00 50.00 N ATOM 61 CA ASP A 6 -2.951 18.033 -21.927 1.00 50.00 C ATOM 62 C ASP A 6 -2.601 17.102 -20.771 1.00 50.00 C ATOM 63 O ASP A 6 -1.644 17.345 -20.033 1.00 50.00 O ATOM 64 CB ASP A 6 -2.568 17.373 -23.253 1.00 50.00 C ATOM 65 CG ASP A 6 -3.489 16.190 -23.530 1.00 50.00 C ATOM 66 OD1 ASP A 6 -4.469 16.048 -22.815 1.00 50.00 O ATOM 67 OD2 ASP A 6 -3.202 15.443 -24.451 1.00 50.00 O ATOM 0 H ASP A 6 -1.410 19.267 -21.212 1.00 50.00 H new ATOM 0 HA ASP A 6 -4.024 18.223 -21.915 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -2.639 18.098 -24.064 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -1.532 17.037 -23.216 1.00 50.00 H new ATOM 73 N THR A 7 -3.377 16.033 -20.619 1.00 50.00 N ATOM 74 CA THR A 7 -3.133 15.073 -19.549 1.00 50.00 C ATOM 75 C THR A 7 -2.034 14.099 -19.954 1.00 50.00 C ATOM 76 O THR A 7 -1.700 13.984 -21.133 1.00 50.00 O ATOM 77 CB THR A 7 -4.412 14.294 -19.242 1.00 50.00 C ATOM 78 OG1 THR A 7 -4.667 13.376 -20.296 1.00 50.00 O ATOM 79 CG2 THR A 7 -5.587 15.265 -19.112 1.00 50.00 C ATOM 0 H THR A 7 -4.173 15.811 -21.217 1.00 50.00 H new ATOM 0 HA THR A 7 -2.818 15.619 -18.660 1.00 50.00 H new ATOM 0 HB THR A 7 -4.291 13.750 -18.305 1.00 50.00 H new ATOM 0 HG1 THR A 7 -5.486 12.874 -20.101 1.00 50.00 H new ATOM 0 HG21 THR A 7 -6.498 14.707 -18.893 1.00 50.00 H new ATOM 0 HG22 THR A 7 -5.390 15.969 -18.304 1.00 50.00 H new ATOM 0 HG23 THR A 7 -5.712 15.812 -20.047 1.00 50.00 H new ATOM 87 N LYS A 8 -1.471 13.400 -18.974 1.00 25.00 N ATOM 88 CA LYS A 8 -0.407 12.444 -19.256 1.00 25.00 C ATOM 89 C LYS A 8 -0.984 11.069 -19.550 1.00 25.00 C ATOM 90 O LYS A 8 -2.199 10.868 -19.516 1.00 25.00 O ATOM 91 CB LYS A 8 0.562 12.338 -18.080 1.00 50.00 C ATOM 92 CG LYS A 8 1.028 13.740 -17.645 1.00 50.00 C ATOM 93 CD LYS A 8 2.443 14.010 -18.172 1.00 50.00 C ATOM 94 CE LYS A 8 2.425 14.054 -19.702 1.00 50.00 C ATOM 95 NZ LYS A 8 3.650 14.747 -20.194 1.00 50.00 N ATOM 0 H LYS A 8 -1.729 13.476 -17.990 1.00 25.00 H new ATOM 0 HA LYS A 8 0.133 12.806 -20.131 1.00 25.00 H new ATOM 0 HB2 LYS A 8 0.077 11.833 -17.245 1.00 50.00 H new ATOM 0 HB3 LYS A 8 1.423 11.732 -18.363 1.00 50.00 H new ATOM 0 HG2 LYS A 8 0.340 14.495 -18.025 1.00 50.00 H new ATOM 0 HG3 LYS A 8 1.016 13.815 -16.558 1.00 50.00 H new ATOM 0 HD2 LYS A 8 2.815 14.955 -17.776 1.00 50.00 H new ATOM 0 HD3 LYS A 8 3.124 13.231 -17.829 1.00 50.00 H new ATOM 0 HE2 LYS A 8 2.380 13.042 -20.105 1.00 50.00 H new ATOM 0 HE3 LYS A 8 1.534 14.576 -20.051 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 3.638 14.777 -21.233 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 3.674 15.717 -19.820 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 4.494 14.231 -19.872 1.00 50.00 H new ATOM 108 N LEU A 9 -0.098 10.133 -19.861 1.00 16.66 N ATOM 109 CA LEU A 9 -0.502 8.775 -20.193 1.00 16.66 C ATOM 110 C LEU A 9 0.149 7.771 -19.245 1.00 16.66 C ATOM 111 O LEU A 9 1.066 8.115 -18.498 1.00 16.66 O ATOM 112 CB LEU A 9 -0.083 8.473 -21.625 1.00 25.00 C ATOM 113 CG LEU A 9 -0.337 9.713 -22.503 1.00 25.00 C ATOM 114 CD1 LEU A 9 0.549 9.663 -23.744 1.00 50.00 C ATOM 115 CD2 LEU A 9 -1.806 9.747 -22.932 1.00 50.00 C ATOM 0 H LEU A 9 0.909 10.291 -19.890 1.00 16.66 H new ATOM 0 HA LEU A 9 -1.584 8.690 -20.092 1.00 16.66 H new ATOM 0 HB2 LEU A 9 0.972 8.200 -21.657 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -0.644 7.621 -22.008 1.00 25.00 H new ATOM 0 HG LEU A 9 -0.102 10.609 -21.928 1.00 25.00 H new ATOM 0 HD11 LEU A 9 0.363 10.543 -24.359 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.596 9.645 -23.443 1.00 50.00 H new ATOM 0 HD13 LEU A 9 0.321 8.765 -24.318 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -1.983 10.625 -23.553 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.040 8.847 -23.501 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -2.442 9.793 -22.048 1.00 50.00 H new ATOM 127 N TYR A 10 -0.347 6.535 -19.263 1.00 25.00 N ATOM 128 CA TYR A 10 0.174 5.494 -18.386 1.00 25.00 C ATOM 129 C TYR A 10 0.811 4.354 -19.172 1.00 25.00 C ATOM 130 O TYR A 10 1.967 4.431 -19.589 1.00 25.00 O ATOM 131 CB TYR A 10 -0.987 4.964 -17.557 1.00 25.00 C ATOM 132 CG TYR A 10 -1.676 6.143 -16.935 1.00 25.00 C ATOM 133 CD1 TYR A 10 -1.007 6.913 -15.985 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.971 6.484 -17.323 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.620 8.022 -15.420 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.586 7.594 -16.757 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.915 8.369 -15.805 1.00 25.00 C ATOM 138 OH TYR A 10 -3.533 9.470 -15.247 1.00 25.00 O ATOM 0 H TYR A 10 -1.106 6.233 -19.874 1.00 25.00 H new ATOM 0 HA TYR A 10 0.952 5.917 -17.751 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.680 4.402 -18.184 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.628 4.281 -16.788 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -0.004 6.644 -15.687 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.493 5.889 -18.058 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.096 8.615 -14.685 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.590 7.860 -17.054 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.431 9.569 -15.628 1.00 25.00 H new ATOM 148 N CYS A 11 0.046 3.288 -19.329 1.00 16.66 N ATOM 149 CA CYS A 11 0.498 2.100 -20.013 1.00 16.66 C ATOM 150 C CYS A 11 1.380 2.415 -21.199 1.00 16.66 C ATOM 151 O CYS A 11 1.132 3.331 -21.984 1.00 16.66 O ATOM 152 CB CYS A 11 -0.730 1.267 -20.428 1.00 16.66 C ATOM 153 SG CYS A 11 -0.780 0.928 -22.231 1.00 16.66 S ATOM 0 H CYS A 11 -0.911 3.227 -18.982 1.00 16.66 H new ATOM 0 HA CYS A 11 1.119 1.521 -19.329 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -0.723 0.322 -19.885 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.638 1.796 -20.137 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.352 -0.220 -22.441 1.00 16.66 H new ATOM 158 N ILE A 12 2.424 1.611 -21.288 1.00 16.66 N ATOM 159 CA ILE A 12 3.421 1.704 -22.328 1.00 16.66 C ATOM 160 C ILE A 12 2.756 1.839 -23.696 1.00 16.66 C ATOM 161 O ILE A 12 3.419 2.062 -24.708 1.00 16.66 O ATOM 162 CB ILE A 12 4.271 0.433 -22.227 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.456 -0.763 -22.718 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.621 0.200 -20.746 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.311 -2.031 -22.681 1.00 50.00 C ATOM 0 H ILE A 12 2.602 0.860 -20.622 1.00 16.66 H new ATOM 0 HA ILE A 12 4.048 2.588 -22.208 1.00 16.66 H new ATOM 0 HB ILE A 12 5.173 0.542 -22.829 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.572 -0.892 -22.093 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.104 -0.581 -23.734 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.227 -0.701 -20.653 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.181 1.054 -20.366 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.703 0.082 -20.170 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.721 -2.878 -23.033 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.181 -1.902 -23.325 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.641 -2.218 -21.659 1.00 50.00 H new ATOM 177 N CYS A 13 1.434 1.704 -23.703 1.00 16.66 N ATOM 178 CA CYS A 13 0.652 1.808 -24.926 1.00 16.66 C ATOM 179 C CYS A 13 0.345 3.275 -25.248 1.00 16.66 C ATOM 180 O CYS A 13 0.251 3.641 -26.415 1.00 16.66 O ATOM 181 CB CYS A 13 -0.658 1.019 -24.770 1.00 16.66 C ATOM 182 SG CYS A 13 -0.931 0.605 -23.000 1.00 16.66 S ATOM 0 H CYS A 13 0.879 1.521 -22.867 1.00 16.66 H new ATOM 0 HA CYS A 13 1.231 1.389 -25.749 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.494 1.607 -25.148 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.616 0.106 -25.364 1.00 16.66 H new ATOM 0 HG CYS A 13 -1.703 -0.437 -22.912 1.00 16.66 H new ATOM 187 N LYS A 14 0.213 4.103 -24.201 1.00 16.66 N ATOM 188 CA LYS A 14 -0.067 5.540 -24.361 1.00 16.66 C ATOM 189 C LYS A 14 -1.583 5.820 -24.403 1.00 16.66 C ATOM 190 O LYS A 14 -2.179 5.983 -25.465 1.00 16.66 O ATOM 191 CB LYS A 14 0.666 6.093 -25.609 1.00 25.00 C ATOM 192 CG LYS A 14 -0.234 6.097 -26.852 1.00 25.00 C ATOM 193 CD LYS A 14 0.635 6.123 -28.110 1.00 25.00 C ATOM 194 CE LYS A 14 -0.258 6.116 -29.350 1.00 25.00 C ATOM 195 NZ LYS A 14 0.505 6.648 -30.514 1.00 25.00 N ATOM 0 H LYS A 14 0.296 3.802 -23.230 1.00 16.66 H new ATOM 0 HA LYS A 14 0.318 6.067 -23.488 1.00 16.66 H new ATOM 0 HB2 LYS A 14 1.009 7.108 -25.407 1.00 25.00 H new ATOM 0 HB3 LYS A 14 1.552 5.490 -25.805 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -0.871 5.213 -26.856 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -0.893 6.965 -26.834 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.267 7.011 -28.109 1.00 25.00 H new ATOM 0 HD3 LYS A 14 1.300 5.259 -28.123 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -0.601 5.103 -29.559 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -1.146 6.723 -29.175 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -0.102 6.644 -31.358 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 0.811 7.621 -30.313 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 1.339 6.051 -30.684 1.00 25.00 H new ATOM 208 N THR A 15 -2.214 5.859 -23.226 1.00 25.00 N ATOM 209 CA THR A 15 -3.658 6.107 -23.154 1.00 25.00 C ATOM 210 C THR A 15 -4.053 6.702 -21.791 1.00 25.00 C ATOM 211 O THR A 15 -3.536 6.282 -20.757 1.00 25.00 O ATOM 212 CB THR A 15 -4.393 4.772 -23.380 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.534 3.886 -24.081 1.00 50.00 O ATOM 214 CG2 THR A 15 -5.672 4.979 -24.199 1.00 50.00 C ATOM 0 H THR A 15 -1.758 5.725 -22.324 1.00 25.00 H new ATOM 0 HA THR A 15 -3.937 6.829 -23.922 1.00 25.00 H new ATOM 0 HB THR A 15 -4.666 4.357 -22.410 1.00 50.00 H new ATOM 0 HG1 THR A 15 -3.993 3.033 -24.228 1.00 50.00 H new ATOM 0 HG21 THR A 15 -6.171 4.021 -24.343 1.00 50.00 H new ATOM 0 HG22 THR A 15 -6.338 5.658 -23.667 1.00 50.00 H new ATOM 0 HG23 THR A 15 -5.418 5.406 -25.169 1.00 50.00 H new ATOM 222 N PRO A 16 -4.965 7.659 -21.768 1.00 50.00 N ATOM 223 CA PRO A 16 -5.430 8.295 -20.493 1.00 50.00 C ATOM 224 C PRO A 16 -6.105 7.279 -19.575 1.00 50.00 C ATOM 225 O PRO A 16 -6.379 6.153 -19.990 1.00 50.00 O ATOM 226 CB PRO A 16 -6.417 9.383 -20.946 1.00 50.00 C ATOM 227 CG PRO A 16 -6.825 9.005 -22.331 1.00 50.00 C ATOM 228 CD PRO A 16 -5.651 8.238 -22.937 1.00 50.00 C ATOM 0 HA PRO A 16 -4.603 8.703 -19.912 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.280 9.430 -20.282 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.949 10.367 -20.930 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.724 8.389 -22.316 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.056 9.891 -22.922 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -5.992 7.464 -23.624 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -4.991 8.897 -23.501 1.00 50.00 H new ATOM 236 N TYR A 17 -6.347 7.658 -18.320 1.00 25.00 N ATOM 237 CA TYR A 17 -6.955 6.732 -17.385 1.00 25.00 C ATOM 238 C TYR A 17 -8.430 6.530 -17.666 1.00 25.00 C ATOM 239 O TYR A 17 -9.192 7.483 -17.826 1.00 25.00 O ATOM 240 CB TYR A 17 -6.823 7.203 -15.931 1.00 25.00 C ATOM 241 CG TYR A 17 -7.197 6.077 -14.980 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.295 4.747 -15.427 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.420 6.359 -13.629 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.620 3.728 -14.535 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.741 5.325 -12.743 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.845 4.013 -13.195 1.00 50.00 C ATOM 247 OH TYR A 17 -8.162 3.000 -12.314 1.00 50.00 O ATOM 0 H TYR A 17 -6.134 8.580 -17.940 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.415 5.795 -17.520 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.801 7.528 -15.737 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.469 8.064 -15.759 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.117 4.515 -16.467 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -7.345 7.375 -13.269 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.697 2.710 -14.888 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.909 5.547 -11.700 1.00 25.00 H new ATOM 0 HH TYR A 17 -8.286 3.374 -11.417 1.00 50.00 H new ATOM 257 N ASP A 18 -8.816 5.273 -17.667 1.00 25.00 N ATOM 258 CA ASP A 18 -10.208 4.897 -17.864 1.00 25.00 C ATOM 259 C ASP A 18 -10.537 3.744 -16.932 1.00 25.00 C ATOM 260 O ASP A 18 -9.696 2.883 -16.679 1.00 25.00 O ATOM 261 CB ASP A 18 -10.460 4.479 -19.313 1.00 50.00 C ATOM 262 CG ASP A 18 -11.960 4.366 -19.570 1.00 50.00 C ATOM 263 OD1 ASP A 18 -12.323 3.905 -20.639 1.00 50.00 O ATOM 264 OD2 ASP A 18 -12.722 4.741 -18.694 1.00 50.00 O ATOM 0 H ASP A 18 -8.183 4.484 -17.533 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.845 5.754 -17.644 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.020 5.209 -19.993 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -9.975 3.524 -19.514 1.00 50.00 H new ATOM 270 N GLU A 19 -11.751 3.725 -16.414 1.00 25.00 N ATOM 271 CA GLU A 19 -12.148 2.659 -15.511 1.00 25.00 C ATOM 272 C GLU A 19 -12.370 1.376 -16.298 1.00 25.00 C ATOM 273 O GLU A 19 -12.861 0.380 -15.767 1.00 25.00 O ATOM 274 CB GLU A 19 -13.423 3.049 -14.767 1.00 50.00 C ATOM 275 CG GLU A 19 -13.153 4.279 -13.899 1.00 50.00 C ATOM 276 CD GLU A 19 -14.406 4.646 -13.110 1.00 50.00 C ATOM 277 OE1 GLU A 19 -15.445 4.071 -13.386 1.00 50.00 O ATOM 278 OE2 GLU A 19 -14.307 5.499 -12.242 1.00 50.00 O ATOM 0 H GLU A 19 -12.470 4.424 -16.599 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.355 2.495 -14.781 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -14.221 3.261 -15.478 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.762 2.220 -14.146 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -12.329 4.078 -13.215 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.850 5.117 -14.526 1.00 50.00 H new ATOM 286 N SER A 20 -11.986 1.409 -17.572 1.00 50.00 N ATOM 287 CA SER A 20 -12.124 0.244 -18.442 1.00 50.00 C ATOM 288 C SER A 20 -10.806 -0.508 -18.472 1.00 50.00 C ATOM 289 O SER A 20 -10.670 -1.544 -19.123 1.00 50.00 O ATOM 290 CB SER A 20 -12.505 0.684 -19.855 1.00 50.00 C ATOM 291 OG SER A 20 -11.372 1.266 -20.489 1.00 50.00 O ATOM 0 H SER A 20 -11.578 2.227 -18.024 1.00 50.00 H new ATOM 0 HA SER A 20 -12.910 -0.406 -18.058 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.859 -0.171 -20.431 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.323 1.403 -19.816 1.00 50.00 H new ATOM 0 HG SER A 20 -11.567 2.199 -20.715 1.00 50.00 H new ATOM 297 N LYS A 21 -9.838 0.040 -17.751 1.00 16.66 N ATOM 298 CA LYS A 21 -8.516 -0.533 -17.661 1.00 16.66 C ATOM 299 C LYS A 21 -8.119 -0.620 -16.215 1.00 16.66 C ATOM 300 O LYS A 21 -8.348 0.308 -15.443 1.00 16.66 O ATOM 301 CB LYS A 21 -7.493 0.353 -18.376 1.00 16.66 C ATOM 302 CG LYS A 21 -8.097 1.730 -18.673 1.00 16.66 C ATOM 303 CD LYS A 21 -7.883 2.123 -20.154 1.00 25.00 C ATOM 304 CE LYS A 21 -7.354 3.558 -20.255 1.00 50.00 C ATOM 305 NZ LYS A 21 -7.627 4.091 -21.619 1.00 50.00 N ATOM 0 H LYS A 21 -9.955 0.898 -17.212 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.534 -1.519 -18.126 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -6.603 0.465 -17.757 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.177 -0.121 -19.305 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.163 1.720 -18.446 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -7.641 2.478 -18.025 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -7.178 1.435 -20.621 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.823 2.036 -20.699 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -7.832 4.187 -19.504 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -6.283 3.578 -20.052 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -7.299 5.076 -21.679 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -7.124 3.515 -22.324 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -8.649 4.054 -21.808 1.00 50.00 H new ATOM 318 N PHE A 22 -7.486 -1.707 -15.861 1.00 16.66 N ATOM 319 CA PHE A 22 -7.007 -1.861 -14.518 1.00 16.66 C ATOM 320 C PHE A 22 -5.517 -1.918 -14.579 1.00 16.66 C ATOM 321 O PHE A 22 -4.946 -2.524 -15.484 1.00 16.66 O ATOM 322 CB PHE A 22 -7.561 -3.083 -13.875 1.00 16.66 C ATOM 323 CG PHE A 22 -7.127 -4.257 -14.677 1.00 16.66 C ATOM 324 CD1 PHE A 22 -5.890 -4.836 -14.424 1.00 16.66 C ATOM 325 CD2 PHE A 22 -7.938 -4.728 -15.703 1.00 16.66 C ATOM 326 CE1 PHE A 22 -5.457 -5.904 -15.196 1.00 16.66 C ATOM 327 CE2 PHE A 22 -7.509 -5.789 -16.488 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.265 -6.385 -16.239 1.00 16.66 C ATOM 0 H PHE A 22 -7.292 -2.493 -16.481 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.334 -1.019 -13.908 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.205 -3.169 -12.849 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.649 -3.032 -13.831 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -5.267 -4.456 -13.628 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -8.898 -4.270 -15.889 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -4.501 -6.364 -14.995 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -8.133 -6.155 -17.290 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.929 -7.212 -16.847 1.00 16.66 H new ATOM 338 N TYR A 23 -4.888 -1.211 -13.680 1.00 16.66 N ATOM 339 CA TYR A 23 -3.458 -1.117 -13.725 1.00 16.66 C ATOM 340 C TYR A 23 -2.732 -1.796 -12.619 1.00 16.66 C ATOM 341 O TYR A 23 -3.280 -2.298 -11.638 1.00 16.66 O ATOM 342 CB TYR A 23 -3.055 0.327 -13.704 1.00 16.66 C ATOM 343 CG TYR A 23 -3.793 1.017 -14.790 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.166 1.185 -14.683 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.117 1.477 -15.908 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.856 1.822 -15.690 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.812 2.117 -16.915 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.184 2.297 -16.811 1.00 50.00 C ATOM 349 OH TYR A 23 -5.866 2.955 -17.809 1.00 50.00 O ATOM 0 H TYR A 23 -5.336 -0.700 -12.920 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.178 -1.631 -14.645 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.288 0.775 -12.738 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -1.979 0.426 -13.850 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.691 0.818 -13.814 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.050 1.336 -15.992 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.925 1.953 -15.609 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.286 2.479 -17.786 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.408 3.796 -18.018 1.00 50.00 H new ATOM 359 N ILE A 24 -1.452 -1.744 -12.845 1.00 16.66 N ATOM 360 CA ILE A 24 -0.454 -2.289 -11.945 1.00 16.66 C ATOM 361 C ILE A 24 0.755 -1.365 -11.951 1.00 16.66 C ATOM 362 O ILE A 24 1.297 -1.059 -13.018 1.00 16.66 O ATOM 363 CB ILE A 24 -0.019 -3.700 -12.371 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.388 -3.716 -13.856 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.144 -4.713 -12.123 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.663 -3.033 -14.742 1.00 16.66 C ATOM 0 H ILE A 24 -1.054 -1.312 -13.679 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.885 -2.361 -10.946 1.00 16.66 H new ATOM 0 HB ILE A 24 0.844 -3.984 -11.768 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.347 -3.212 -13.976 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.526 -4.746 -14.184 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.815 -5.705 -12.432 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.394 -4.727 -11.062 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -2.024 -4.427 -12.699 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.339 -3.065 -15.782 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.616 -3.553 -14.643 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.782 -1.995 -14.431 1.00 16.66 H new ATOM 378 N GLY A 25 1.159 -0.906 -10.767 1.00 16.66 N ATOM 379 CA GLY A 25 2.296 0.001 -10.660 1.00 16.66 C ATOM 380 C GLY A 25 3.608 -0.764 -10.452 1.00 16.66 C ATOM 381 O GLY A 25 3.789 -1.459 -9.453 1.00 16.66 O ATOM 0 H GLY A 25 0.720 -1.145 -9.878 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.366 0.606 -11.564 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.138 0.687 -9.828 1.00 16.66 H new ATOM 385 N CYS A 26 4.513 -0.616 -11.412 1.00 16.66 N ATOM 386 CA CYS A 26 5.815 -1.265 -11.377 1.00 16.66 C ATOM 387 C CYS A 26 6.683 -0.637 -10.284 1.00 16.66 C ATOM 388 O CYS A 26 6.857 0.581 -10.226 1.00 16.66 O ATOM 389 CB CYS A 26 6.392 -1.114 -12.783 1.00 16.66 C ATOM 390 SG CYS A 26 8.251 -1.317 -12.879 1.00 16.66 S ATOM 0 H CYS A 26 4.362 -0.039 -12.240 1.00 16.66 H new ATOM 0 HA CYS A 26 5.759 -2.323 -11.122 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.924 -1.850 -13.436 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.125 -0.130 -13.169 1.00 16.66 H new ATOM 0 HG CYS A 26 8.643 -1.150 -14.107 1.00 16.66 H new ATOM 395 N ASP A 27 7.162 -1.492 -9.385 1.00 16.66 N ATOM 396 CA ASP A 27 7.949 -1.055 -8.227 1.00 16.66 C ATOM 397 C ASP A 27 9.019 -0.017 -8.567 1.00 16.66 C ATOM 398 O ASP A 27 9.143 0.991 -7.872 1.00 16.66 O ATOM 399 CB ASP A 27 8.620 -2.267 -7.583 1.00 25.00 C ATOM 400 CG ASP A 27 9.302 -1.852 -6.283 1.00 25.00 C ATOM 401 OD1 ASP A 27 9.070 -0.737 -5.846 1.00 25.00 O ATOM 402 OD2 ASP A 27 10.047 -2.655 -5.746 1.00 25.00 O ATOM 0 H ASP A 27 7.019 -2.501 -9.434 1.00 16.66 H new ATOM 0 HA ASP A 27 7.250 -0.576 -7.542 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.879 -3.041 -7.384 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.352 -2.695 -8.268 1.00 25.00 H new ATOM 408 N ARG A 28 9.805 -0.260 -9.609 1.00 16.66 N ATOM 409 CA ARG A 28 10.867 0.683 -9.973 1.00 16.66 C ATOM 410 C ARG A 28 10.431 1.583 -11.126 1.00 16.66 C ATOM 411 O ARG A 28 10.846 2.739 -11.212 1.00 16.66 O ATOM 412 CB ARG A 28 12.159 -0.064 -10.354 1.00 16.66 C ATOM 413 CG ARG A 28 11.982 -1.581 -10.162 1.00 16.66 C ATOM 414 CD ARG A 28 13.038 -2.343 -10.976 1.00 50.00 C ATOM 415 NE ARG A 28 14.012 -2.969 -10.087 1.00 50.00 N ATOM 416 CZ ARG A 28 14.989 -2.262 -9.524 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.077 -0.978 -9.738 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.857 -2.855 -8.750 1.00 50.00 N ATOM 0 H ARG A 28 9.734 -1.082 -10.208 1.00 16.66 H new ATOM 0 HA ARG A 28 11.065 1.306 -9.101 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.417 0.149 -11.391 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.986 0.292 -9.740 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.073 -1.835 -9.106 1.00 16.66 H new ATOM 0 HG3 ARG A 28 10.983 -1.881 -10.477 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.555 -3.103 -11.589 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.545 -1.659 -11.657 1.00 50.00 H new ATOM 0 HE ARG A 28 13.942 -3.968 -9.893 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.396 -0.513 -10.338 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.827 -0.439 -9.305 1.00 50.00 H new ATOM 0 HH21 ARG A 28 15.785 -3.858 -8.578 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.607 -2.315 -8.317 1.00 50.00 H new ATOM 431 N CYS A 29 9.593 1.051 -12.007 1.00 16.66 N ATOM 432 CA CYS A 29 9.106 1.810 -13.143 1.00 16.66 C ATOM 433 C CYS A 29 8.011 2.750 -12.647 1.00 16.66 C ATOM 434 O CYS A 29 7.441 3.546 -13.392 1.00 16.66 O ATOM 435 CB CYS A 29 8.599 0.833 -14.206 1.00 16.66 C ATOM 436 SG CYS A 29 8.568 -0.883 -13.469 1.00 16.66 S ATOM 0 H CYS A 29 9.239 0.096 -11.953 1.00 16.66 H new ATOM 0 HA CYS A 29 9.892 2.412 -13.599 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.602 1.120 -14.539 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.247 0.857 -15.082 1.00 16.66 H new ATOM 0 HG CYS A 29 8.379 -0.801 -12.185 1.00 16.66 H new ATOM 441 N GLN A 30 7.791 2.642 -11.344 1.00 16.66 N ATOM 442 CA GLN A 30 6.840 3.456 -10.593 1.00 16.66 C ATOM 443 C GLN A 30 5.606 3.926 -11.376 1.00 16.66 C ATOM 444 O GLN A 30 4.991 4.917 -10.981 1.00 16.66 O ATOM 445 CB GLN A 30 7.585 4.669 -10.034 1.00 16.66 C ATOM 446 CG GLN A 30 7.816 5.714 -11.133 1.00 16.66 C ATOM 447 CD GLN A 30 9.024 6.574 -10.786 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.925 7.493 -9.974 1.00 16.66 O ATOM 449 NE2 GLN A 30 10.171 6.321 -11.358 1.00 16.66 N ATOM 0 H GLN A 30 8.284 1.965 -10.761 1.00 16.66 H new ATOM 0 HA GLN A 30 6.442 2.812 -9.809 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.012 5.111 -9.219 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.542 4.355 -9.617 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.975 5.218 -12.091 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.931 6.341 -11.242 1.00 16.66 H new ATOM 0 HE21 GLN A 30 10.248 5.558 -12.031 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.989 6.886 -11.132 1.00 16.66 H new ATOM 458 N ASN A 31 5.208 3.238 -12.450 1.00 16.66 N ATOM 459 CA ASN A 31 4.016 3.663 -13.181 1.00 16.66 C ATOM 460 C ASN A 31 3.109 2.501 -13.529 1.00 16.66 C ATOM 461 O ASN A 31 3.449 1.342 -13.303 1.00 16.66 O ATOM 462 CB ASN A 31 4.353 4.463 -14.409 1.00 16.66 C ATOM 463 CG ASN A 31 5.271 3.676 -15.334 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.575 4.125 -16.438 1.00 50.00 O ATOM 465 ND2 ASN A 31 5.735 2.521 -14.948 1.00 50.00 N ATOM 0 H ASN A 31 5.677 2.412 -12.822 1.00 16.66 H new ATOM 0 HA ASN A 31 3.468 4.317 -12.502 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.438 4.728 -14.938 1.00 16.66 H new ATOM 0 HB3 ASN A 31 4.835 5.396 -14.119 1.00 16.66 H new ATOM 0 HD21 ASN A 31 6.351 1.988 -15.562 1.00 50.00 H new ATOM 0 HD22 ASN A 31 5.482 2.150 -14.032 1.00 50.00 H new ATOM 472 N TRP A 32 1.917 2.836 -14.013 1.00 16.66 N ATOM 473 CA TRP A 32 0.911 1.824 -14.309 1.00 16.66 C ATOM 474 C TRP A 32 0.648 1.580 -15.782 1.00 16.66 C ATOM 475 O TRP A 32 0.648 2.510 -16.588 1.00 16.66 O ATOM 476 CB TRP A 32 -0.400 2.312 -13.765 1.00 16.66 C ATOM 477 CG TRP A 32 -0.107 3.616 -13.235 1.00 16.66 C ATOM 478 CD1 TRP A 32 -0.077 4.774 -13.894 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.319 3.854 -11.943 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.340 5.756 -13.018 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.598 5.210 -11.780 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.467 2.992 -10.897 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.036 5.690 -10.571 1.00 16.66 C ATOM 484 CZ3 TRP A 32 0.893 3.447 -9.705 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.185 4.793 -9.517 1.00 16.66 C ATOM 0 H TRP A 32 1.626 3.794 -14.207 1.00 16.66 H new ATOM 0 HA TRP A 32 1.294 0.902 -13.873 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.159 2.362 -14.545 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.781 1.646 -12.991 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -0.334 4.919 -14.933 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.442 6.743 -13.253 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.242 1.944 -11.026 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.260 6.739 -10.441 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.010 2.757 -8.882 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.527 5.142 -8.554 1.00 16.66 H new ATOM 496 N TYR A 33 0.313 0.343 -16.102 1.00 16.66 N ATOM 497 CA TYR A 33 -0.089 0.006 -17.460 1.00 16.66 C ATOM 498 C TYR A 33 -1.416 -0.745 -17.421 1.00 16.66 C ATOM 499 O TYR A 33 -1.680 -1.465 -16.446 1.00 16.66 O ATOM 500 CB TYR A 33 0.954 -0.879 -18.136 1.00 16.66 C ATOM 501 CG TYR A 33 2.296 -0.520 -17.600 1.00 16.66 C ATOM 502 CD1 TYR A 33 3.028 0.513 -18.180 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.797 -1.213 -16.511 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.267 0.854 -17.672 1.00 16.66 C ATOM 505 CE2 TYR A 33 4.035 -0.876 -15.994 1.00 16.66 C ATOM 506 CZ TYR A 33 4.779 0.167 -16.577 1.00 50.00 C ATOM 507 OH TYR A 33 6.013 0.517 -16.073 1.00 50.00 O ATOM 0 H TYR A 33 0.310 -0.440 -15.448 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.188 0.932 -18.027 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.739 -1.931 -17.946 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.927 -0.738 -19.217 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.627 1.048 -19.028 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.224 -2.013 -16.067 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.836 1.652 -18.125 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.430 -1.412 -15.144 1.00 16.66 H new ATOM 0 HH TYR A 33 6.694 0.403 -16.768 1.00 50.00 H new ATOM 517 N HIS A 34 -2.237 -0.622 -18.483 1.00 16.66 N ATOM 518 CA HIS A 34 -3.467 -1.370 -18.511 1.00 16.66 C ATOM 519 C HIS A 34 -3.046 -2.821 -18.508 1.00 16.66 C ATOM 520 O HIS A 34 -1.976 -3.164 -19.025 1.00 16.66 O ATOM 521 CB HIS A 34 -4.325 -1.097 -19.766 1.00 16.66 C ATOM 522 CG HIS A 34 -4.107 0.296 -20.305 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.246 0.576 -21.364 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.710 1.486 -19.998 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.377 1.889 -21.650 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.252 2.488 -20.845 1.00 16.66 N ATOM 0 H HIS A 34 -2.063 -0.030 -19.295 1.00 16.66 H new ATOM 0 HA HIS A 34 -4.087 -1.086 -17.661 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.082 -1.827 -20.538 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.379 -1.231 -19.521 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -2.631 -0.087 -21.835 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -5.437 1.626 -19.211 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -2.837 2.393 -22.438 1.00 16.66 H new ATOM 534 N GLY A 35 -3.840 -3.666 -17.913 1.00 16.66 N ATOM 535 CA GLY A 35 -3.459 -5.060 -17.846 1.00 16.66 C ATOM 536 C GLY A 35 -3.015 -5.591 -19.196 1.00 16.66 C ATOM 537 O GLY A 35 -1.919 -6.136 -19.329 1.00 16.66 O ATOM 0 H GLY A 35 -4.731 -3.430 -17.477 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -2.651 -5.181 -17.125 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.301 -5.649 -17.483 1.00 16.66 H new ATOM 541 N ARG A 36 -3.861 -5.429 -20.197 1.00 16.66 N ATOM 542 CA ARG A 36 -3.525 -5.902 -21.527 1.00 16.66 C ATOM 543 C ARG A 36 -2.539 -4.970 -22.184 1.00 16.66 C ATOM 544 O ARG A 36 -1.875 -5.341 -23.151 1.00 16.66 O ATOM 545 CB ARG A 36 -4.778 -6.047 -22.395 1.00 16.66 C ATOM 546 CG ARG A 36 -5.549 -4.718 -22.433 1.00 16.66 C ATOM 547 CD ARG A 36 -4.905 -3.748 -23.438 1.00 50.00 C ATOM 548 NE ARG A 36 -5.940 -3.085 -24.226 1.00 50.00 N ATOM 549 CZ ARG A 36 -6.842 -2.294 -23.651 1.00 50.00 C ATOM 550 NH1 ARG A 36 -6.813 -2.099 -22.361 1.00 50.00 N ATOM 551 NH2 ARG A 36 -7.755 -1.713 -24.379 1.00 50.00 N ATOM 0 H ARG A 36 -4.773 -4.980 -20.117 1.00 16.66 H new ATOM 0 HA ARG A 36 -3.067 -6.886 -21.427 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.498 -6.343 -23.406 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -5.416 -6.836 -21.997 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.587 -4.901 -22.710 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.559 -4.268 -21.440 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -4.308 -3.006 -22.908 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -4.227 -4.291 -24.096 1.00 50.00 H new ATOM 0 HE ARG A 36 -5.972 -3.231 -25.235 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -6.098 -2.553 -21.792 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -7.505 -1.492 -21.921 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -7.777 -1.865 -25.387 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -8.447 -1.106 -23.940 1.00 50.00 H new ATOM 564 N CYS A 37 -2.435 -3.759 -21.666 1.00 16.66 N ATOM 565 CA CYS A 37 -1.510 -2.822 -22.252 1.00 16.66 C ATOM 566 C CYS A 37 -0.160 -3.500 -22.391 1.00 16.66 C ATOM 567 O CYS A 37 0.596 -3.236 -23.328 1.00 16.66 O ATOM 568 CB CYS A 37 -1.367 -1.570 -21.388 1.00 16.66 C ATOM 569 SG CYS A 37 -1.111 -0.097 -22.455 1.00 16.66 S ATOM 0 H CYS A 37 -2.964 -3.414 -20.865 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.888 -2.515 -23.227 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.259 -1.436 -20.777 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.526 -1.684 -20.704 1.00 16.66 H new ATOM 0 HG CYS A 37 -2.065 0.761 -22.246 1.00 16.66 H new ATOM 574 N VAL A 38 0.128 -4.385 -21.442 1.00 16.66 N ATOM 575 CA VAL A 38 1.385 -5.119 -21.444 1.00 16.66 C ATOM 576 C VAL A 38 1.136 -6.623 -21.545 1.00 16.66 C ATOM 577 O VAL A 38 2.002 -7.433 -21.216 1.00 16.66 O ATOM 578 CB VAL A 38 2.174 -4.758 -20.188 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.151 -3.248 -20.064 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.528 -5.350 -18.935 1.00 16.66 C ATOM 0 H VAL A 38 -0.492 -4.610 -20.664 1.00 16.66 H new ATOM 0 HA VAL A 38 1.973 -4.838 -22.318 1.00 16.66 H new ATOM 0 HB VAL A 38 3.186 -5.153 -20.271 1.00 16.66 H new ATOM 0 HG11 VAL A 38 2.706 -2.947 -19.175 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.611 -2.803 -20.947 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.120 -2.905 -19.981 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.114 -5.074 -18.058 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.515 -4.962 -18.830 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.494 -6.436 -19.022 1.00 16.66 H new ATOM 590 N GLY A 39 -0.050 -6.979 -22.035 1.00 16.66 N ATOM 591 CA GLY A 39 -0.410 -8.387 -22.217 1.00 16.66 C ATOM 592 C GLY A 39 -0.338 -9.155 -20.910 1.00 16.66 C ATOM 593 O GLY A 39 0.244 -10.240 -20.851 1.00 16.66 O ATOM 0 H GLY A 39 -0.775 -6.318 -22.312 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -1.418 -8.456 -22.625 1.00 16.66 H new ATOM 0 HA3 GLY A 39 0.260 -8.843 -22.945 1.00 16.66 H new ATOM 597 N ILE A 40 -0.901 -8.580 -19.858 1.00 16.66 N ATOM 598 CA ILE A 40 -0.863 -9.214 -18.547 1.00 16.66 C ATOM 599 C ILE A 40 -2.194 -9.877 -18.188 1.00 16.66 C ATOM 600 O ILE A 40 -3.215 -9.657 -18.841 1.00 16.66 O ATOM 601 CB ILE A 40 -0.486 -8.164 -17.494 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.623 -8.735 -16.597 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.713 -7.766 -16.660 1.00 16.66 C ATOM 604 CD1 ILE A 40 0.714 -7.943 -15.297 1.00 16.66 C ATOM 0 H ILE A 40 -1.386 -7.683 -19.884 1.00 16.66 H new ATOM 0 HA ILE A 40 -0.113 -10.005 -18.571 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.122 -7.265 -17.991 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.419 -9.783 -16.378 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.578 -8.698 -17.121 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.423 -7.021 -15.919 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.478 -7.349 -17.315 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.109 -8.646 -16.153 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.504 -8.359 -14.672 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.940 -6.901 -15.521 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.237 -8.002 -14.767 1.00 16.66 H new ATOM 616 N LEU A 41 -2.156 -10.688 -17.133 1.00 16.66 N ATOM 617 CA LEU A 41 -3.340 -11.393 -16.656 1.00 16.66 C ATOM 618 C LEU A 41 -4.406 -10.410 -16.191 1.00 16.66 C ATOM 619 O LEU A 41 -4.144 -9.222 -16.006 1.00 16.66 O ATOM 620 CB LEU A 41 -3.000 -12.358 -15.517 1.00 25.00 C ATOM 621 CG LEU A 41 -2.117 -13.513 -16.019 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.895 -14.375 -17.020 1.00 50.00 C ATOM 623 CD2 LEU A 41 -0.855 -12.964 -16.694 1.00 50.00 C ATOM 0 H LEU A 41 -1.312 -10.873 -16.591 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.728 -11.972 -17.494 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.484 -11.820 -14.722 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.919 -12.758 -15.088 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.829 -14.123 -15.163 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -2.260 -15.190 -17.369 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -3.780 -14.787 -16.535 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.199 -13.762 -17.869 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -0.240 -13.793 -17.044 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -1.138 -12.339 -17.541 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -0.289 -12.369 -15.977 1.00 50.00 H new ATOM 635 N GLN A 42 -5.614 -10.916 -16.022 1.00 16.66 N ATOM 636 CA GLN A 42 -6.733 -10.091 -15.591 1.00 16.66 C ATOM 637 C GLN A 42 -6.648 -9.847 -14.094 1.00 16.66 C ATOM 638 O GLN A 42 -6.643 -8.707 -13.629 1.00 16.66 O ATOM 639 CB GLN A 42 -8.031 -10.817 -15.951 1.00 16.66 C ATOM 640 CG GLN A 42 -9.194 -10.358 -15.058 1.00 16.66 C ATOM 641 CD GLN A 42 -10.238 -11.465 -14.994 1.00 25.00 C ATOM 642 OE1 GLN A 42 -11.438 -11.194 -14.939 1.00 25.00 O ATOM 643 NE2 GLN A 42 -9.839 -12.710 -14.993 1.00 25.00 N ATOM 0 H GLN A 42 -5.848 -11.897 -16.177 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.707 -9.122 -16.090 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.277 -10.630 -16.996 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.890 -11.893 -15.844 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.831 -10.125 -14.057 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.637 -9.445 -15.457 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -8.843 -12.926 -15.039 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.523 -13.465 -14.946 1.00 25.00 H new ATOM 652 N SER A 43 -6.570 -10.941 -13.354 1.00 16.66 N ATOM 653 CA SER A 43 -6.475 -10.878 -11.909 1.00 16.66 C ATOM 654 C SER A 43 -5.119 -10.316 -11.507 1.00 16.66 C ATOM 655 O SER A 43 -4.914 -9.912 -10.364 1.00 16.66 O ATOM 656 CB SER A 43 -6.661 -12.276 -11.332 1.00 50.00 C ATOM 657 OG SER A 43 -7.027 -12.178 -9.961 1.00 50.00 O ATOM 0 H SER A 43 -6.571 -11.887 -13.735 1.00 16.66 H new ATOM 0 HA SER A 43 -7.253 -10.223 -11.517 1.00 16.66 H new ATOM 0 HB2 SER A 43 -7.431 -12.811 -11.888 1.00 50.00 H new ATOM 0 HB3 SER A 43 -5.739 -12.849 -11.433 1.00 50.00 H new ATOM 0 HG SER A 43 -7.148 -13.077 -9.590 1.00 50.00 H new ATOM 663 N GLU A 44 -4.197 -10.292 -12.466 1.00 16.66 N ATOM 664 CA GLU A 44 -2.852 -9.786 -12.222 1.00 16.66 C ATOM 665 C GLU A 44 -2.900 -8.524 -11.391 1.00 16.66 C ATOM 666 O GLU A 44 -1.908 -8.126 -10.801 1.00 16.66 O ATOM 667 CB GLU A 44 -2.147 -9.510 -13.546 1.00 16.66 C ATOM 668 CG GLU A 44 -0.838 -10.309 -13.608 1.00 16.66 C ATOM 669 CD GLU A 44 0.253 -9.607 -12.808 1.00 25.00 C ATOM 670 OE1 GLU A 44 1.222 -10.263 -12.463 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.107 -8.422 -12.555 1.00 50.00 O ATOM 0 H GLU A 44 -4.358 -10.617 -13.419 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.294 -10.544 -11.672 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.794 -9.787 -14.379 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.940 -8.444 -13.644 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.998 -11.312 -13.213 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.522 -10.421 -14.645 1.00 16.66 H new ATOM 679 N ALA A 45 -4.050 -7.889 -11.360 1.00 16.66 N ATOM 680 CA ALA A 45 -4.197 -6.677 -10.588 1.00 16.66 C ATOM 681 C ALA A 45 -4.481 -6.990 -9.108 1.00 16.66 C ATOM 682 O ALA A 45 -3.951 -6.323 -8.220 1.00 16.66 O ATOM 683 CB ALA A 45 -5.320 -5.828 -11.195 1.00 25.00 C ATOM 0 H ALA A 45 -4.890 -8.188 -11.856 1.00 16.66 H new ATOM 0 HA ALA A 45 -3.263 -6.117 -10.624 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -5.436 -4.911 -10.617 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -5.070 -5.577 -12.226 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.253 -6.391 -11.174 1.00 25.00 H new ATOM 689 N GLU A 46 -5.343 -7.981 -8.845 1.00 16.66 N ATOM 690 CA GLU A 46 -5.702 -8.322 -7.459 1.00 16.66 C ATOM 691 C GLU A 46 -4.755 -9.336 -6.805 1.00 16.66 C ATOM 692 O GLU A 46 -4.230 -9.089 -5.719 1.00 16.66 O ATOM 693 CB GLU A 46 -7.131 -8.871 -7.420 1.00 25.00 C ATOM 694 CG GLU A 46 -7.595 -9.005 -5.967 1.00 25.00 C ATOM 695 CD GLU A 46 -8.982 -9.639 -5.921 1.00 25.00 C ATOM 696 OE1 GLU A 46 -9.380 -10.220 -6.917 1.00 50.00 O ATOM 697 OE2 GLU A 46 -9.631 -9.524 -4.893 1.00 50.00 O ATOM 0 H GLU A 46 -5.798 -8.552 -9.557 1.00 16.66 H new ATOM 0 HA GLU A 46 -5.618 -7.399 -6.885 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.801 -8.206 -7.966 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.171 -9.841 -7.915 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.888 -9.615 -5.405 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -7.618 -8.024 -5.492 1.00 25.00 H new ATOM 705 N LEU A 47 -4.555 -10.474 -7.454 1.00 16.66 N ATOM 706 CA LEU A 47 -3.684 -11.520 -6.907 1.00 16.66 C ATOM 707 C LEU A 47 -2.252 -11.107 -6.980 1.00 16.66 C ATOM 708 O LEU A 47 -1.346 -11.936 -6.887 1.00 16.66 O ATOM 709 CB LEU A 47 -3.875 -12.821 -7.693 1.00 16.66 C ATOM 710 CG LEU A 47 -3.973 -12.492 -9.189 1.00 16.66 C ATOM 711 CD1 LEU A 47 -2.823 -11.579 -9.606 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.900 -13.773 -10.021 1.00 16.66 C ATOM 0 H LEU A 47 -4.978 -10.702 -8.354 1.00 16.66 H new ATOM 0 HA LEU A 47 -3.954 -11.677 -5.863 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.040 -13.497 -7.510 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.778 -13.333 -7.360 1.00 16.66 H new ATOM 0 HG LEU A 47 -4.926 -11.992 -9.362 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -2.905 -11.354 -10.669 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -2.868 -10.652 -9.034 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.874 -12.078 -9.413 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.971 -13.524 -11.080 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.953 -14.278 -9.830 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.724 -14.432 -9.748 1.00 16.66 H new ATOM 724 N ILE A 48 -2.044 -9.835 -7.205 1.00 16.66 N ATOM 725 CA ILE A 48 -0.711 -9.347 -7.362 1.00 16.66 C ATOM 726 C ILE A 48 -0.311 -8.359 -6.280 1.00 16.66 C ATOM 727 O ILE A 48 -1.138 -7.636 -5.726 1.00 16.66 O ATOM 728 CB ILE A 48 -0.617 -8.746 -8.752 1.00 25.00 C ATOM 729 CG1 ILE A 48 0.560 -9.369 -9.476 1.00 25.00 C ATOM 730 CG2 ILE A 48 -0.459 -7.229 -8.683 1.00 25.00 C ATOM 731 CD1 ILE A 48 1.801 -9.215 -8.627 1.00 25.00 C ATOM 0 H ILE A 48 -2.777 -9.130 -7.282 1.00 16.66 H new ATOM 0 HA ILE A 48 -0.003 -10.168 -7.253 1.00 16.66 H new ATOM 0 HB ILE A 48 -1.538 -8.956 -9.296 1.00 25.00 H new ATOM 0 HG12 ILE A 48 0.366 -10.424 -9.671 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.704 -8.888 -10.443 1.00 25.00 H new ATOM 0 HG21 ILE A 48 -0.394 -6.824 -9.693 1.00 25.00 H new ATOM 0 HG22 ILE A 48 -1.320 -6.796 -8.173 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.450 -6.982 -8.134 1.00 25.00 H new ATOM 0 HD11 ILE A 48 2.652 -9.661 -9.142 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.995 -8.156 -8.455 1.00 25.00 H new ATOM 0 HD13 ILE A 48 1.652 -9.716 -7.671 1.00 25.00 H new ATOM 743 N ASP A 49 0.983 -8.361 -5.987 1.00 25.00 N ATOM 744 CA ASP A 49 1.541 -7.493 -4.971 1.00 25.00 C ATOM 745 C ASP A 49 3.013 -7.219 -5.262 1.00 25.00 C ATOM 746 O ASP A 49 3.592 -6.259 -4.754 1.00 25.00 O ATOM 747 CB ASP A 49 1.400 -8.181 -3.623 1.00 25.00 C ATOM 748 CG ASP A 49 1.775 -7.225 -2.496 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.760 -7.652 -1.354 1.00 50.00 O ATOM 750 OD2 ASP A 49 2.069 -6.077 -2.791 1.00 50.00 O ATOM 0 H ASP A 49 1.667 -8.962 -6.446 1.00 25.00 H new ATOM 0 HA ASP A 49 1.010 -6.541 -4.965 1.00 25.00 H new ATOM 0 HB2 ASP A 49 0.375 -8.526 -3.489 1.00 25.00 H new ATOM 0 HB3 ASP A 49 2.040 -9.062 -3.589 1.00 25.00 H new ATOM 756 N GLU A 50 3.611 -8.073 -6.096 1.00 16.66 N ATOM 757 CA GLU A 50 5.011 -7.931 -6.475 1.00 16.66 C ATOM 758 C GLU A 50 5.130 -7.739 -7.975 1.00 16.66 C ATOM 759 O GLU A 50 6.160 -8.066 -8.567 1.00 16.66 O ATOM 760 CB GLU A 50 5.805 -9.173 -6.059 1.00 50.00 C ATOM 761 CG GLU A 50 6.108 -9.105 -4.565 1.00 50.00 C ATOM 762 CD GLU A 50 6.883 -10.345 -4.132 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.343 -10.368 -3.002 1.00 50.00 O ATOM 764 OE2 GLU A 50 7.006 -11.254 -4.937 1.00 50.00 O ATOM 0 H GLU A 50 3.141 -8.872 -6.521 1.00 16.66 H new ATOM 0 HA GLU A 50 5.417 -7.058 -5.964 1.00 16.66 H new ATOM 0 HB2 GLU A 50 5.236 -10.075 -6.285 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.733 -9.232 -6.627 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.687 -8.209 -4.344 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.179 -9.032 -4.000 1.00 50.00 H new ATOM 772 N TYR A 51 4.084 -7.206 -8.597 1.00 16.66 N ATOM 773 CA TYR A 51 4.127 -6.991 -10.026 1.00 16.66 C ATOM 774 C TYR A 51 5.144 -5.928 -10.359 1.00 16.66 C ATOM 775 O TYR A 51 5.350 -4.982 -9.598 1.00 16.66 O ATOM 776 CB TYR A 51 2.777 -6.539 -10.571 1.00 16.66 C ATOM 777 CG TYR A 51 3.011 -6.004 -11.960 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.019 -6.869 -13.057 1.00 16.66 C ATOM 779 CD2 TYR A 51 3.265 -4.640 -12.141 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.277 -6.369 -14.339 1.00 16.66 C ATOM 781 CE2 TYR A 51 3.518 -4.140 -13.420 1.00 16.66 C ATOM 782 CZ TYR A 51 3.525 -5.002 -14.520 1.00 16.66 C ATOM 783 OH TYR A 51 3.777 -4.509 -15.784 1.00 16.66 O ATOM 0 H TYR A 51 3.217 -6.923 -8.141 1.00 16.66 H new ATOM 0 HA TYR A 51 4.396 -7.943 -10.484 1.00 16.66 H new ATOM 0 HB2 TYR A 51 2.073 -7.371 -10.593 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.342 -5.771 -9.932 1.00 16.66 H new ATOM 0 HD1 TYR A 51 2.826 -7.922 -12.916 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.265 -3.974 -11.291 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.285 -7.037 -15.188 1.00 16.66 H new ATOM 0 HE2 TYR A 51 3.708 -3.086 -13.559 1.00 16.66 H new ATOM 0 HH TYR A 51 3.464 -3.582 -15.842 1.00 16.66 H new ATOM 793 N VAL A 52 5.771 -6.085 -11.510 1.00 16.66 N ATOM 794 CA VAL A 52 6.757 -5.129 -11.949 1.00 16.66 C ATOM 795 C VAL A 52 6.556 -4.805 -13.429 1.00 16.66 C ATOM 796 O VAL A 52 6.031 -5.616 -14.191 1.00 16.66 O ATOM 797 CB VAL A 52 8.154 -5.667 -11.664 1.00 50.00 C ATOM 798 CG1 VAL A 52 9.162 -4.511 -11.713 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.152 -6.310 -10.265 1.00 50.00 C ATOM 0 H VAL A 52 5.613 -6.862 -12.151 1.00 16.66 H new ATOM 0 HA VAL A 52 6.640 -4.197 -11.396 1.00 16.66 H new ATOM 0 HB VAL A 52 8.436 -6.411 -12.409 1.00 50.00 H new ATOM 0 HG11 VAL A 52 10.163 -4.892 -11.510 1.00 50.00 H new ATOM 0 HG12 VAL A 52 9.142 -4.053 -12.702 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.898 -3.766 -10.962 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.145 -6.701 -10.043 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.882 -5.561 -9.521 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.427 -7.124 -10.240 1.00 50.00 H new ATOM 809 N CYS A 53 6.960 -3.604 -13.809 1.00 16.66 N ATOM 810 CA CYS A 53 6.824 -3.127 -15.153 1.00 16.66 C ATOM 811 C CYS A 53 7.705 -3.910 -16.046 1.00 16.66 C ATOM 812 O CYS A 53 8.653 -4.557 -15.610 1.00 16.66 O ATOM 813 CB CYS A 53 7.253 -1.649 -15.250 1.00 16.66 C ATOM 814 SG CYS A 53 8.255 -1.190 -13.772 1.00 16.66 S ATOM 0 H CYS A 53 7.396 -2.933 -13.176 1.00 16.66 H new ATOM 0 HA CYS A 53 5.779 -3.231 -15.446 1.00 16.66 H new ATOM 0 HB2 CYS A 53 7.834 -1.488 -16.158 1.00 16.66 H new ATOM 0 HB3 CYS A 53 6.373 -1.009 -15.317 1.00 16.66 H new ATOM 0 HG CYS A 53 8.777 -2.261 -13.252 1.00 16.66 H new ATOM 819 N PRO A 54 7.443 -3.822 -17.281 1.00 16.66 N ATOM 820 CA PRO A 54 8.255 -4.491 -18.282 1.00 16.66 C ATOM 821 C PRO A 54 9.469 -3.626 -18.576 1.00 16.66 C ATOM 822 O PRO A 54 10.473 -4.080 -19.125 1.00 16.66 O ATOM 823 CB PRO A 54 7.275 -4.588 -19.418 1.00 16.66 C ATOM 824 CG PRO A 54 6.524 -3.313 -19.372 1.00 16.66 C ATOM 825 CD PRO A 54 6.329 -3.057 -17.891 1.00 16.66 C ATOM 0 HA PRO A 54 8.670 -5.464 -18.020 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.786 -4.713 -20.373 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.611 -5.444 -19.297 1.00 16.66 H new ATOM 0 HG2 PRO A 54 7.080 -2.505 -19.847 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.570 -3.393 -19.893 1.00 16.66 H new ATOM 0 HD2 PRO A 54 6.388 -1.995 -17.652 1.00 16.66 H new ATOM 0 HD3 PRO A 54 5.358 -3.409 -17.543 1.00 16.66 H new ATOM 833 N GLN A 55 9.355 -2.364 -18.156 1.00 16.66 N ATOM 834 CA GLN A 55 10.425 -1.393 -18.313 1.00 16.66 C ATOM 835 C GLN A 55 11.385 -1.456 -17.124 1.00 16.66 C ATOM 836 O GLN A 55 12.588 -1.648 -17.307 1.00 16.66 O ATOM 837 CB GLN A 55 9.845 0.020 -18.430 1.00 16.66 C ATOM 838 CG GLN A 55 9.058 0.149 -19.735 1.00 16.66 C ATOM 839 CD GLN A 55 8.604 1.594 -19.928 1.00 50.00 C ATOM 840 OE1 GLN A 55 9.378 2.432 -20.389 1.00 50.00 O ATOM 841 NE2 GLN A 55 7.387 1.936 -19.598 1.00 50.00 N ATOM 0 H GLN A 55 8.521 -1.994 -17.701 1.00 16.66 H new ATOM 0 HA GLN A 55 10.973 -1.633 -19.224 1.00 16.66 H new ATOM 0 HB2 GLN A 55 9.195 0.228 -17.580 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.648 0.756 -18.404 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.678 -0.162 -20.576 1.00 16.66 H new ATOM 0 HG3 GLN A 55 8.193 -0.514 -19.715 1.00 16.66 H new ATOM 0 HE21 GLN A 55 6.747 1.239 -19.216 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.077 2.900 -19.722 1.00 50.00 H new ATOM 850 N CYS A 56 10.859 -1.283 -15.902 1.00 16.66 N ATOM 851 CA CYS A 56 11.721 -1.317 -14.724 1.00 16.66 C ATOM 852 C CYS A 56 12.302 -2.717 -14.506 1.00 16.66 C ATOM 853 O CYS A 56 13.313 -2.873 -13.821 1.00 16.66 O ATOM 854 CB CYS A 56 11.008 -0.830 -13.434 1.00 16.66 C ATOM 855 SG CYS A 56 9.183 -1.112 -13.437 1.00 16.66 S ATOM 0 H CYS A 56 9.870 -1.123 -15.712 1.00 16.66 H new ATOM 0 HA CYS A 56 12.533 -0.618 -14.926 1.00 16.66 H new ATOM 0 HB2 CYS A 56 11.443 -1.341 -12.575 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.201 0.235 -13.304 1.00 16.66 H new ATOM 0 HG CYS A 56 8.576 -0.030 -13.049 1.00 16.66 H new ATOM 860 N GLN A 57 11.673 -3.726 -15.096 1.00 16.66 N ATOM 861 CA GLN A 57 12.162 -5.097 -14.958 1.00 16.66 C ATOM 862 C GLN A 57 13.569 -5.227 -15.537 1.00 16.66 C ATOM 863 O GLN A 57 14.383 -6.009 -15.048 1.00 16.66 O ATOM 864 CB GLN A 57 11.225 -6.069 -15.678 1.00 25.00 C ATOM 865 CG GLN A 57 11.706 -7.507 -15.468 1.00 25.00 C ATOM 866 CD GLN A 57 10.892 -8.458 -16.340 1.00 50.00 C ATOM 867 OE1 GLN A 57 10.759 -8.236 -17.544 1.00 50.00 O ATOM 868 NE2 GLN A 57 10.342 -9.511 -15.804 1.00 50.00 N ATOM 0 H GLN A 57 10.834 -3.626 -15.668 1.00 16.66 H new ATOM 0 HA GLN A 57 12.191 -5.341 -13.896 1.00 16.66 H new ATOM 0 HB2 GLN A 57 10.209 -5.957 -15.299 1.00 25.00 H new ATOM 0 HB3 GLN A 57 11.195 -5.838 -16.743 1.00 25.00 H new ATOM 0 HG2 GLN A 57 12.764 -7.586 -15.718 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.604 -7.784 -14.419 1.00 25.00 H new ATOM 0 HE21 GLN A 57 10.454 -9.693 -14.807 1.00 50.00 H new ATOM 0 HE22 GLN A 57 9.800 -10.153 -16.382 1.00 50.00 H new ATOM 877 N SER A 58 13.842 -4.464 -16.590 1.00 25.00 N ATOM 878 CA SER A 58 15.146 -4.513 -17.242 1.00 25.00 C ATOM 879 C SER A 58 16.271 -4.285 -16.236 1.00 25.00 C ATOM 880 O SER A 58 17.332 -4.898 -16.332 1.00 25.00 O ATOM 881 CB SER A 58 15.216 -3.448 -18.335 1.00 50.00 C ATOM 882 OG SER A 58 14.136 -3.634 -19.240 1.00 50.00 O ATOM 0 H SER A 58 13.182 -3.808 -17.008 1.00 25.00 H new ATOM 0 HA SER A 58 15.271 -5.503 -17.681 1.00 25.00 H new ATOM 0 HB2 SER A 58 15.168 -2.453 -17.893 1.00 50.00 H new ATOM 0 HB3 SER A 58 16.166 -3.516 -18.865 1.00 50.00 H new ATOM 0 HG SER A 58 13.354 -3.135 -18.923 1.00 50.00 H new ATOM 888 N THR A 59 16.036 -3.401 -15.271 1.00 50.00 N ATOM 889 CA THR A 59 17.047 -3.113 -14.261 1.00 50.00 C ATOM 890 C THR A 59 17.411 -4.379 -13.489 1.00 50.00 C ATOM 891 O THR A 59 18.576 -4.608 -13.164 1.00 50.00 O ATOM 892 CB THR A 59 16.533 -2.053 -13.285 1.00 50.00 C ATOM 893 OG1 THR A 59 16.128 -0.899 -14.010 1.00 50.00 O ATOM 894 CG2 THR A 59 17.647 -1.679 -12.306 1.00 50.00 C ATOM 0 H THR A 59 15.166 -2.878 -15.168 1.00 50.00 H new ATOM 0 HA THR A 59 17.936 -2.738 -14.768 1.00 50.00 H new ATOM 0 HB THR A 59 15.682 -2.450 -12.731 1.00 50.00 H new ATOM 0 HG1 THR A 59 15.797 -0.220 -13.386 1.00 50.00 H new ATOM 0 HG21 THR A 59 17.282 -0.924 -11.610 1.00 50.00 H new ATOM 0 HG22 THR A 59 17.956 -2.565 -11.751 1.00 50.00 H new ATOM 0 HG23 THR A 59 18.499 -1.282 -12.858 1.00 50.00 H new ATOM 902 N GLU A 60 16.403 -5.195 -13.198 1.00 50.00 N ATOM 903 CA GLU A 60 16.623 -6.433 -12.461 1.00 50.00 C ATOM 904 C GLU A 60 17.563 -7.360 -13.225 1.00 50.00 C ATOM 905 O GLU A 60 17.501 -7.448 -14.452 1.00 50.00 O ATOM 906 CB GLU A 60 15.289 -7.143 -12.228 1.00 50.00 C ATOM 907 CG GLU A 60 14.363 -6.237 -11.412 1.00 50.00 C ATOM 908 CD GLU A 60 13.061 -6.967 -11.105 1.00 50.00 C ATOM 909 OE1 GLU A 60 12.861 -8.037 -11.658 1.00 50.00 O ATOM 910 OE2 GLU A 60 12.283 -6.447 -10.323 1.00 50.00 O ATOM 0 H GLU A 60 15.432 -5.023 -13.459 1.00 50.00 H new ATOM 0 HA GLU A 60 17.080 -6.183 -11.503 1.00 50.00 H new ATOM 0 HB2 GLU A 60 14.825 -7.390 -13.183 1.00 50.00 H new ATOM 0 HB3 GLU A 60 15.453 -8.083 -11.701 1.00 50.00 H new ATOM 0 HG2 GLU A 60 14.853 -5.943 -10.484 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.155 -5.322 -11.966 1.00 50.00 H new ATOM 918 N ASP A 61 18.430 -8.054 -12.490 1.00 50.00 N ATOM 919 CA ASP A 61 19.379 -8.980 -13.104 1.00 50.00 C ATOM 920 C ASP A 61 19.173 -10.391 -12.559 1.00 50.00 C ATOM 921 O ASP A 61 18.591 -10.576 -11.491 1.00 50.00 O ATOM 922 CB ASP A 61 20.811 -8.526 -12.818 1.00 50.00 C ATOM 923 CG ASP A 61 21.084 -7.193 -13.507 1.00 50.00 C ATOM 924 OD1 ASP A 61 20.297 -6.820 -14.362 1.00 50.00 O ATOM 925 OD2 ASP A 61 22.074 -6.566 -13.171 1.00 50.00 O ATOM 0 H ASP A 61 18.495 -7.993 -11.474 1.00 50.00 H new ATOM 0 HA ASP A 61 19.209 -8.987 -14.181 1.00 50.00 H new ATOM 0 HB2 ASP A 61 20.962 -8.427 -11.743 1.00 50.00 H new ATOM 0 HB3 ASP A 61 21.517 -9.278 -13.171 1.00 50.00 H new ATOM 931 N ALA A 62 19.653 -11.383 -13.302 1.00 50.00 N ATOM 932 CA ALA A 62 19.517 -12.775 -12.883 1.00 50.00 C ATOM 933 C ALA A 62 20.578 -13.130 -11.846 1.00 50.00 C ATOM 934 O ALA A 62 21.260 -14.122 -12.043 1.00 0.00 O ATOM 935 CB ALA A 62 19.657 -13.698 -14.096 1.00 50.00 C ATOM 936 OXT ALA A 62 20.691 -12.406 -10.871 1.00 0.00 O ATOM 0 H ALA A 62 20.136 -11.252 -14.191 1.00 50.00 H new ATOM 0 HA ALA A 62 18.532 -12.907 -12.436 1.00 50.00 H new ATOM 0 HB1 ALA A 62 19.555 -14.735 -13.778 1.00 50.00 H new ATOM 0 HB2 ALA A 62 18.880 -13.463 -14.823 1.00 50.00 H new ATOM 0 HB3 ALA A 62 20.636 -13.553 -14.552 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 2.857 -3.984 -4.758 1.00 0.00 N ATOM 944 CA ALA B 1 3.454 -3.615 -6.073 1.00 0.00 C ATOM 945 C ALA B 1 2.730 -2.396 -6.626 1.00 0.00 C ATOM 946 O ALA B 1 2.388 -2.349 -7.808 1.00 0.00 O ATOM 947 CB ALA B 1 3.317 -4.789 -7.047 1.00 0.00 C ATOM 0 H1 ALA B 1 3.033 -4.991 -4.567 1.00 0.00 H new ATOM 0 H2 ALA B 1 3.289 -3.408 -4.007 1.00 0.00 H new ATOM 0 H3 ALA B 1 1.832 -3.810 -4.781 1.00 0.00 H new ATOM 0 HA ALA B 1 4.511 -3.382 -5.945 1.00 0.00 H new ATOM 0 HB1 ALA B 1 3.754 -4.517 -8.008 1.00 0.00 H new ATOM 0 HB2 ALA B 1 3.837 -5.658 -6.645 1.00 0.00 H new ATOM 0 HB3 ALA B 1 2.262 -5.028 -7.183 1.00 0.00 H new ATOM 954 N ARG B 2 2.497 -1.412 -5.766 1.00 0.00 N ATOM 955 CA ARG B 2 1.810 -0.197 -6.184 1.00 0.00 C ATOM 956 C ARG B 2 0.676 -0.529 -7.142 1.00 0.00 C ATOM 957 O ARG B 2 0.298 0.297 -7.974 1.00 0.00 O ATOM 958 CB ARG B 2 2.784 0.734 -6.897 1.00 0.00 C ATOM 959 CG ARG B 2 3.894 1.165 -5.942 1.00 0.00 C ATOM 960 CD ARG B 2 4.804 2.161 -6.660 1.00 0.00 C ATOM 961 NE ARG B 2 5.101 1.684 -8.010 1.00 0.00 N ATOM 962 CZ ARG B 2 4.372 2.068 -9.058 1.00 0.00 C ATOM 963 NH1 ARG B 2 3.378 2.896 -8.898 1.00 0.00 N ATOM 964 NH2 ARG B 2 4.656 1.619 -10.251 1.00 0.00 N ATOM 0 H ARG B 2 2.771 -1.431 -4.784 1.00 0.00 H new ATOM 0 HA ARG B 2 1.409 0.288 -5.294 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.214 0.229 -7.762 1.00 0.00 H new ATOM 0 HB3 ARG B 2 2.254 1.610 -7.270 1.00 0.00 H new ATOM 0 HG2 ARG B 2 3.467 1.620 -5.048 1.00 0.00 H new ATOM 0 HG3 ARG B 2 4.468 0.298 -5.615 1.00 0.00 H new ATOM 0 HD2 ARG B 2 4.322 3.137 -6.708 1.00 0.00 H new ATOM 0 HD3 ARG B 2 5.730 2.290 -6.099 1.00 0.00 H new ATOM 0 HE ARG B 2 5.882 1.044 -8.153 1.00 0.00 H new ATOM 0 HH11 ARG B 2 3.156 3.252 -7.969 1.00 0.00 H new ATOM 0 HH12 ARG B 2 2.823 3.188 -9.702 1.00 0.00 H new ATOM 0 HH21 ARG B 2 5.436 0.974 -10.381 1.00 0.00 H new ATOM 0 HH22 ARG B 2 4.098 1.913 -11.053 1.00 0.00 H new ATOM 977 N THR B 3 0.143 -1.738 -7.036 1.00 0.00 N ATOM 978 CA THR B 3 -0.937 -2.138 -7.923 1.00 0.00 C ATOM 979 C THR B 3 -2.044 -1.096 -7.876 1.00 0.00 C ATOM 980 O THR B 3 -2.447 -0.648 -6.803 1.00 0.00 O ATOM 981 CB THR B 3 -1.493 -3.505 -7.520 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.427 -4.440 -7.446 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.515 -3.975 -8.567 1.00 0.00 C ATOM 0 H THR B 3 0.433 -2.444 -6.360 1.00 0.00 H new ATOM 0 HA THR B 3 -0.546 -2.213 -8.938 1.00 0.00 H new ATOM 0 HB THR B 3 -1.982 -3.428 -6.549 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.636 -5.122 -6.774 1.00 0.00 H new ATOM 0 HG21 THR B 3 -2.910 -4.949 -8.278 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.332 -3.256 -8.627 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.029 -4.054 -9.540 1.00 0.00 H new HETATM 991 N M3L B 4 -2.515 -0.698 -9.048 1.00 0.00 N HETATM 992 CA M3L B 4 -3.558 0.312 -9.145 1.00 0.00 C HETATM 993 CB M3L B 4 -3.204 1.261 -10.304 1.00 0.00 C HETATM 994 CG M3L B 4 -3.208 2.734 -9.863 1.00 0.00 C HETATM 995 CD M3L B 4 -3.952 3.600 -10.894 1.00 0.00 C HETATM 996 CE M3L B 4 -3.498 3.265 -12.327 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.603 4.470 -13.210 1.00 0.00 N HETATM 998 C M3L B 4 -4.919 -0.355 -9.390 1.00 0.00 C HETATM 999 O M3L B 4 -5.227 -0.769 -10.508 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -4.991 4.962 -13.181 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -3.305 4.082 -14.620 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -2.665 5.542 -12.758 1.00 0.00 C HETATM 0 HM33 M3L B 4 -2.910 5.833 -11.736 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -1.642 5.169 -12.794 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -2.758 6.408 -13.414 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -2.296 3.675 -14.680 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -4.020 3.328 -14.949 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -3.381 4.959 -15.263 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -5.661 4.182 -13.541 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -5.261 5.229 -12.159 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -5.079 5.840 -13.821 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.686 2.827 -8.888 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -2.184 3.090 -9.751 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -2.469 2.906 -12.313 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -4.111 2.459 -12.729 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -5.026 3.439 -10.802 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -3.769 4.655 -10.688 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -2.221 1.003 -10.697 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.918 1.124 -11.116 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.624 0.875 -8.214 1.00 0.00 H new HETATM 0 H M3L B 4 -1.727 -0.681 -9.695 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.719 -0.463 -8.329 1.00 0.00 N ATOM 1023 CA GLN B 5 -7.040 -1.092 -8.419 1.00 0.00 C ATOM 1024 C GLN B 5 -8.055 -0.179 -9.102 1.00 0.00 C ATOM 1025 O GLN B 5 -7.902 1.042 -9.109 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.549 -1.435 -7.016 1.00 0.00 C ATOM 1027 CG GLN B 5 -6.585 -2.408 -6.337 1.00 0.00 C ATOM 1028 CD GLN B 5 -6.616 -3.754 -7.052 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -7.664 -4.173 -7.542 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -5.525 -4.462 -7.133 1.00 0.00 N ATOM 0 H GLN B 5 -5.477 -0.124 -7.398 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.932 -1.997 -9.016 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.642 -0.526 -6.421 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -8.543 -1.878 -7.078 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -5.574 -2.002 -6.352 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -6.861 -2.536 -5.290 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -4.658 -4.111 -6.726 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -5.538 -5.367 -7.604 1.00 0.00 H new ATOM 1039 N THR B 6 -9.099 -0.786 -9.671 1.00 0.00 N ATOM 1040 CA THR B 6 -10.149 -0.027 -10.349 1.00 0.00 C ATOM 1041 C THR B 6 -11.529 -0.432 -9.837 1.00 0.00 C ATOM 1042 O THR B 6 -12.546 -0.127 -10.459 1.00 0.00 O ATOM 1043 CB THR B 6 -10.069 -0.256 -11.863 1.00 0.00 C ATOM 1044 OG1 THR B 6 -10.936 0.655 -12.524 1.00 0.00 O ATOM 1045 CG2 THR B 6 -10.484 -1.690 -12.199 1.00 0.00 C ATOM 0 H THR B 6 -9.239 -1.796 -9.675 1.00 0.00 H new ATOM 0 HA THR B 6 -9.997 1.031 -10.136 1.00 0.00 H new ATOM 0 HB THR B 6 -9.043 -0.095 -12.195 1.00 0.00 H new ATOM 0 HG1 THR B 6 -11.790 0.701 -12.045 1.00 0.00 H new ATOM 0 HG21 THR B 6 -10.424 -1.843 -13.277 1.00 0.00 H new ATOM 0 HG22 THR B 6 -9.817 -2.389 -11.695 1.00 0.00 H new ATOM 0 HG23 THR B 6 -11.507 -1.860 -11.865 1.00 0.00 H new ATOM 1053 N ALA B 7 -11.552 -1.115 -8.699 1.00 0.00 N ATOM 1054 CA ALA B 7 -12.812 -1.560 -8.099 1.00 0.00 C ATOM 1055 C ALA B 7 -13.345 -2.805 -8.809 1.00 0.00 C ATOM 1056 O ALA B 7 -12.889 -3.154 -9.898 1.00 0.00 O ATOM 1057 CB ALA B 7 -13.853 -0.438 -8.170 1.00 0.00 C ATOM 0 H ALA B 7 -10.718 -1.374 -8.172 1.00 0.00 H new ATOM 0 HA ALA B 7 -12.622 -1.812 -7.056 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -14.786 -0.779 -7.721 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -13.486 0.433 -7.627 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -14.028 -0.169 -9.212 1.00 0.00 H new ATOM 1063 N ARG B 8 -14.318 -3.469 -8.182 1.00 0.00 N ATOM 1064 CA ARG B 8 -14.914 -4.677 -8.756 1.00 0.00 C ATOM 1065 C ARG B 8 -16.439 -4.583 -8.745 1.00 0.00 C ATOM 1066 O ARG B 8 -17.030 -4.038 -7.814 1.00 0.00 O ATOM 1067 CB ARG B 8 -14.468 -5.906 -7.961 1.00 0.00 C ATOM 1068 CG ARG B 8 -14.992 -7.175 -8.637 1.00 0.00 C ATOM 1069 CD ARG B 8 -14.572 -8.397 -7.819 1.00 0.00 C ATOM 1070 NE ARG B 8 -13.119 -8.522 -7.815 1.00 0.00 N ATOM 1071 CZ ARG B 8 -12.456 -8.873 -8.913 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -13.108 -9.122 -10.017 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -11.155 -8.971 -8.888 1.00 0.00 N ATOM 0 H ARG B 8 -14.708 -3.193 -7.281 1.00 0.00 H new ATOM 0 HA ARG B 8 -14.577 -4.771 -9.788 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -13.380 -5.937 -7.901 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -14.842 -5.846 -6.939 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -16.078 -7.134 -8.719 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -14.598 -7.249 -9.651 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -14.940 -8.304 -6.797 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -15.021 -9.297 -8.239 1.00 0.00 H new ATOM 0 HE ARG B 8 -12.602 -8.337 -6.955 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -14.125 -9.047 -10.037 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -12.600 -9.391 -10.860 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -10.646 -8.778 -8.026 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -10.648 -9.240 -9.731 1.00 0.00 H new ATOM 1086 N LYS B 9 -17.069 -5.109 -9.794 1.00 0.00 N ATOM 1087 CA LYS B 9 -18.525 -5.072 -9.900 1.00 0.00 C ATOM 1088 C LYS B 9 -19.188 -5.877 -8.784 1.00 0.00 C ATOM 1089 O LYS B 9 -20.002 -5.346 -8.027 1.00 0.00 O ATOM 1090 CB LYS B 9 -18.959 -5.635 -11.256 1.00 0.00 C ATOM 1091 CG LYS B 9 -20.457 -5.394 -11.463 1.00 0.00 C ATOM 1092 CD LYS B 9 -20.958 -6.245 -12.633 1.00 0.00 C ATOM 1093 CE LYS B 9 -20.352 -5.734 -13.941 1.00 0.00 C ATOM 1094 NZ LYS B 9 -21.124 -6.281 -15.093 1.00 0.00 N ATOM 0 H LYS B 9 -16.598 -5.562 -10.577 1.00 0.00 H new ATOM 0 HA LYS B 9 -18.841 -4.033 -9.807 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -18.391 -5.160 -12.056 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -18.743 -6.702 -11.303 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -21.005 -5.647 -10.555 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -20.641 -4.338 -11.663 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -20.685 -7.289 -12.478 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -22.046 -6.204 -12.685 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -20.370 -4.644 -13.962 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -19.307 -6.037 -14.013 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -20.712 -5.934 -15.983 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -21.084 -7.320 -15.075 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -22.114 -5.971 -15.026 1.00 0.00 H new ATOM 1107 N SER B 10 -18.847 -7.158 -8.689 1.00 0.00 N ATOM 1108 CA SER B 10 -19.434 -8.017 -7.662 1.00 0.00 C ATOM 1109 C SER B 10 -18.645 -9.314 -7.515 1.00 0.00 C ATOM 1110 O SER B 10 -17.689 -9.559 -8.249 1.00 0.00 O ATOM 1111 CB SER B 10 -20.885 -8.341 -8.020 1.00 0.00 C ATOM 1112 OG SER B 10 -20.907 -9.231 -9.129 1.00 0.00 O ATOM 0 H SER B 10 -18.176 -7.622 -9.301 1.00 0.00 H new ATOM 0 HA SER B 10 -19.400 -7.481 -6.713 1.00 0.00 H new ATOM 0 HB2 SER B 10 -21.390 -8.793 -7.166 1.00 0.00 H new ATOM 0 HB3 SER B 10 -21.425 -7.426 -8.262 1.00 0.00 H new ATOM 0 HG SER B 10 -21.836 -9.442 -9.360 1.00 0.00 H new ATOM 1118 N THR B 11 -19.062 -10.143 -6.560 1.00 0.00 N ATOM 1119 CA THR B 11 -18.398 -11.420 -6.317 1.00 0.00 C ATOM 1120 C THR B 11 -16.887 -11.290 -6.470 1.00 0.00 C ATOM 1121 O THR B 11 -16.320 -10.221 -6.247 1.00 0.00 O ATOM 1122 CB THR B 11 -18.923 -12.476 -7.294 1.00 0.00 C ATOM 1123 OG1 THR B 11 -18.476 -12.166 -8.606 1.00 0.00 O ATOM 1124 CG2 THR B 11 -20.453 -12.489 -7.264 1.00 0.00 C ATOM 0 H THR B 11 -19.853 -9.954 -5.945 1.00 0.00 H new ATOM 0 HA THR B 11 -18.617 -11.726 -5.294 1.00 0.00 H new ATOM 0 HB THR B 11 -18.549 -13.458 -7.003 1.00 0.00 H new ATOM 0 HG1 THR B 11 -18.809 -12.841 -9.233 1.00 0.00 H new ATOM 0 HG21 THR B 11 -20.824 -13.241 -7.960 1.00 0.00 H new ATOM 0 HG22 THR B 11 -20.795 -12.726 -6.257 1.00 0.00 H new ATOM 0 HG23 THR B 11 -20.831 -11.509 -7.554 1.00 0.00 H new ATOM 1132 N GLY B 12 -16.240 -12.388 -6.849 1.00 0.00 N ATOM 1133 CA GLY B 12 -14.792 -12.386 -7.026 1.00 0.00 C ATOM 1134 C GLY B 12 -14.085 -12.239 -5.684 1.00 0.00 C ATOM 1135 O GLY B 12 -14.413 -12.928 -4.719 1.00 0.00 O ATOM 0 H GLY B 12 -16.691 -13.283 -7.038 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -14.478 -13.312 -7.508 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -14.503 -11.569 -7.687 1.00 0.00 H new ATOM 1139 N GLY B 13 -13.114 -11.330 -5.630 1.00 0.00 N ATOM 1140 CA GLY B 13 -12.364 -11.090 -4.398 1.00 0.00 C ATOM 1141 C GLY B 13 -12.666 -9.701 -3.850 1.00 0.00 C ATOM 1142 O GLY B 13 -12.522 -8.701 -4.555 1.00 0.00 O ATOM 0 H GLY B 13 -12.829 -10.750 -6.419 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -12.623 -11.844 -3.655 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -11.296 -11.187 -4.591 1.00 0.00 H new ATOM 1146 N LYS B 14 -13.088 -9.641 -2.590 1.00 0.00 N ATOM 1147 CA LYS B 14 -13.413 -8.364 -1.961 1.00 0.00 C ATOM 1148 C LYS B 14 -12.261 -7.882 -1.084 1.00 0.00 C ATOM 1149 O LYS B 14 -11.552 -8.684 -0.475 1.00 0.00 O ATOM 1150 CB LYS B 14 -14.680 -8.511 -1.117 1.00 0.00 C ATOM 1151 CG LYS B 14 -15.854 -8.867 -2.030 1.00 0.00 C ATOM 1152 CD LYS B 14 -17.146 -8.909 -1.214 1.00 0.00 C ATOM 1153 CE LYS B 14 -18.291 -9.395 -2.104 1.00 0.00 C ATOM 1154 NZ LYS B 14 -19.573 -9.318 -1.349 1.00 0.00 N ATOM 0 H LYS B 14 -13.212 -10.455 -1.988 1.00 0.00 H new ATOM 0 HA LYS B 14 -13.581 -7.626 -2.745 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -14.542 -9.286 -0.364 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -14.886 -7.583 -0.585 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -15.941 -8.132 -2.830 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -15.680 -9.833 -2.503 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -17.028 -9.574 -0.359 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -17.372 -7.919 -0.819 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -18.350 -8.785 -3.005 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -18.107 -10.420 -2.425 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -20.352 -9.648 -1.953 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -19.514 -9.918 -0.502 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -19.749 -8.334 -1.064 1.00 0.00 H new ATOM 1167 N ALA B 15 -12.084 -6.567 -1.026 1.00 0.00 N ATOM 1168 CA ALA B 15 -11.018 -5.980 -0.223 1.00 0.00 C ATOM 1169 C ALA B 15 -11.458 -5.832 1.229 1.00 0.00 C ATOM 1170 O ALA B 15 -10.596 -5.661 2.075 1.00 0.00 O ATOM 1171 CB ALA B 15 -10.638 -4.609 -0.785 1.00 0.00 C ATOM 1172 OXT ALA B 15 -12.652 -5.893 1.474 1.00 0.00 O ATOM 0 H ALA B 15 -12.662 -5.890 -1.523 1.00 0.00 H new ATOM 0 HA ALA B 15 -10.153 -6.642 -0.262 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -9.841 -4.176 -0.180 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -10.294 -4.720 -1.813 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -11.508 -3.953 -0.762 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 9.107 -2.151 -14.031 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 0.100 -0.290 -22.613 1.00 0.00 ZN