USER MOD reduce.3.24.130724 H: found=0, std=0, add=582, 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: A 15 THR OG1 : rot 144:sc= -2.86! USER MOD Set 1.2: A 34 HIS : no HD1:sc= -16.7! C(o=-20!,f=-23!) USER MOD Set 2.1: A 29 CYS SG : rot 28:sc= -60.2! USER MOD Set 2.2: A 31 ASN :FLIP amide:sc= 0.475 F(o=-1.6e+02!,f=-1.5e+02) USER MOD Set 2.3: A 33 TYR OH : rot 62:sc= -4.35! USER MOD Set 2.4: A 53 CYS SG : rot -157:sc= -40.5! USER MOD Set 2.5: A 56 CYS SG : rot -25:sc= -44.9! USER MOD Set 3.1: A 11 CYS SG : rot 172:sc= -41.7! USER MOD Set 3.2: A 13 CYS SG : rot -124:sc= -39.5! USER MOD Set 3.3: A 37 CYS SG : rot -134:sc= -38.4! USER MOD Set 4.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 4.2: A 10 TYR OH : rot 150:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -126:sc= -0.308 (180deg=-1.49!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= -3.42! USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.729 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.241 F(o=-1.9!,f=-0.24) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -1.78! USER MOD Single : A 55 GLN : amide:sc= -1.98 X(o=-2,f=-2.2) USER MOD Single : A 57 GLN : amide:sc= -1.01 K(o=-1,f=-2.4!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 80:sc= 0.0952 USER MOD Single : B 1 ALA N :NH3+ 146:sc= 0.0226 (180deg=0) USER MOD Single : B 3 THR OG1 : rot 138:sc= -1.43 USER MOD Single : B 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 6 THR OG1 : rot 180:sc= 0 USER MOD Single : B 9 LYS NZ :NH3+ -161:sc= -0.414 (180deg=-1.17) USER MOD Single : B 10 SER OG : rot 180:sc= 0 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.965 25.875 -25.406 1.00 0.00 N ATOM 2 CA GLY A 1 -5.442 26.022 -25.544 1.00 0.00 C ATOM 3 C GLY A 1 -6.122 25.570 -24.256 1.00 0.00 C ATOM 4 O GLY A 1 -6.559 26.393 -23.451 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.504 26.781 -25.625 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.734 25.595 -24.431 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.626 25.146 -26.065 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.696 27.060 -25.757 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.800 25.428 -26.385 1.00 0.00 H new ATOM 9 N PRO A 2 -6.217 24.284 -24.050 1.00 0.00 N ATOM 10 CA PRO A 2 -6.861 23.706 -22.833 1.00 0.00 C ATOM 11 C PRO A 2 -6.094 24.053 -21.558 1.00 0.00 C ATOM 12 O PRO A 2 -4.863 23.999 -21.530 1.00 0.00 O ATOM 13 CB PRO A 2 -6.847 22.192 -23.090 1.00 0.00 C ATOM 14 CG PRO A 2 -5.771 21.973 -24.102 1.00 0.00 C ATOM 15 CD PRO A 2 -5.722 23.238 -24.956 1.00 0.00 C ATOM 0 HA PRO A 2 -7.864 24.102 -22.676 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.643 21.639 -22.173 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.812 21.847 -23.461 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.811 21.794 -23.617 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.986 21.098 -24.715 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.710 23.451 -25.300 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.348 23.147 -25.844 1.00 0.00 H new ATOM 23 N LEU A 3 -6.829 24.404 -20.505 1.00 0.00 N ATOM 24 CA LEU A 3 -6.211 24.753 -19.228 1.00 0.00 C ATOM 25 C LEU A 3 -6.545 23.704 -18.170 1.00 0.00 C ATOM 26 O LEU A 3 -7.695 23.289 -18.036 1.00 0.00 O ATOM 27 CB LEU A 3 -6.708 26.125 -18.765 1.00 0.00 C ATOM 28 CG LEU A 3 -6.462 27.163 -19.865 1.00 0.00 C ATOM 29 CD1 LEU A 3 -6.952 28.532 -19.389 1.00 0.00 C ATOM 30 CD2 LEU A 3 -4.964 27.238 -20.178 1.00 0.00 C ATOM 0 H LEU A 3 -7.848 24.454 -20.510 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.130 24.786 -19.364 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.771 26.076 -18.529 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.192 26.420 -17.851 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.004 26.872 -20.765 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.778 29.272 -20.170 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.018 28.480 -19.169 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.409 28.820 -18.489 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.792 27.977 -20.961 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.419 27.527 -19.280 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.614 26.263 -20.517 1.00 0.00 H new ATOM 42 N GLY A 4 -5.531 23.282 -17.420 1.00 50.00 N ATOM 43 CA GLY A 4 -5.730 22.284 -16.375 1.00 50.00 C ATOM 44 C GLY A 4 -4.405 21.653 -15.962 1.00 50.00 C ATOM 45 O GLY A 4 -3.348 22.012 -16.481 1.00 50.00 O ATOM 0 H GLY A 4 -4.571 23.613 -17.515 1.00 50.00 H new ATOM 0 HA2 GLY A 4 -6.201 22.748 -15.509 1.00 50.00 H new ATOM 0 HA3 GLY A 4 -6.410 21.510 -16.731 1.00 50.00 H new ATOM 49 N SER A 5 -4.470 20.710 -15.029 1.00 50.00 N ATOM 50 CA SER A 5 -3.271 20.032 -14.554 1.00 50.00 C ATOM 51 C SER A 5 -2.646 19.204 -15.671 1.00 50.00 C ATOM 52 O SER A 5 -1.456 18.891 -15.633 1.00 50.00 O ATOM 53 CB SER A 5 -3.620 19.119 -13.379 1.00 50.00 C ATOM 54 OG SER A 5 -4.421 18.042 -13.844 1.00 50.00 O ATOM 0 H SER A 5 -5.336 20.399 -14.589 1.00 50.00 H new ATOM 0 HA SER A 5 -2.554 20.787 -14.230 1.00 50.00 H new ATOM 0 HB2 SER A 5 -2.709 18.737 -12.917 1.00 50.00 H new ATOM 0 HB3 SER A 5 -4.155 19.681 -12.613 1.00 50.00 H new ATOM 0 HG SER A 5 -4.645 17.453 -13.093 1.00 50.00 H new ATOM 60 N ASP A 6 -3.459 18.845 -16.661 1.00 50.00 N ATOM 61 CA ASP A 6 -2.982 18.047 -17.786 1.00 50.00 C ATOM 62 C ASP A 6 -2.101 16.904 -17.296 1.00 50.00 C ATOM 63 O ASP A 6 -0.889 17.060 -17.149 1.00 50.00 O ATOM 64 CB ASP A 6 -2.193 18.921 -18.765 1.00 50.00 C ATOM 65 CG ASP A 6 -0.988 19.541 -18.066 1.00 50.00 C ATOM 66 OD1 ASP A 6 -1.170 20.532 -17.380 1.00 50.00 O ATOM 67 OD2 ASP A 6 0.101 19.015 -18.228 1.00 50.00 O ATOM 0 H ASP A 6 -4.447 19.093 -16.707 1.00 50.00 H new ATOM 0 HA ASP A 6 -3.849 17.631 -18.299 1.00 50.00 H new ATOM 0 HB2 ASP A 6 -1.862 18.322 -19.613 1.00 50.00 H new ATOM 0 HB3 ASP A 6 -2.836 19.707 -19.162 1.00 50.00 H new ATOM 73 N THR A 7 -2.717 15.753 -17.047 1.00 50.00 N ATOM 74 CA THR A 7 -1.978 14.589 -16.577 1.00 50.00 C ATOM 75 C THR A 7 -1.320 13.871 -17.748 1.00 50.00 C ATOM 76 O THR A 7 -1.675 14.098 -18.905 1.00 50.00 O ATOM 77 CB THR A 7 -2.919 13.631 -15.844 1.00 50.00 C ATOM 78 OG1 THR A 7 -3.838 13.069 -16.770 1.00 50.00 O ATOM 79 CG2 THR A 7 -3.680 14.396 -14.760 1.00 50.00 C ATOM 0 H THR A 7 -3.719 15.602 -17.162 1.00 50.00 H new ATOM 0 HA THR A 7 -1.202 14.924 -15.889 1.00 50.00 H new ATOM 0 HB THR A 7 -2.340 12.832 -15.382 1.00 50.00 H new ATOM 0 HG1 THR A 7 -4.440 12.454 -16.301 1.00 50.00 H new ATOM 0 HG21 THR A 7 -4.351 13.715 -14.237 1.00 50.00 H new ATOM 0 HG22 THR A 7 -2.971 14.823 -14.051 1.00 50.00 H new ATOM 0 HG23 THR A 7 -4.261 15.196 -15.219 1.00 50.00 H new ATOM 87 N LYS A 8 -0.350 13.013 -17.445 1.00 25.00 N ATOM 88 CA LYS A 8 0.359 12.279 -18.487 1.00 25.00 C ATOM 89 C LYS A 8 -0.273 10.913 -18.724 1.00 25.00 C ATOM 90 O LYS A 8 -1.220 10.522 -18.041 1.00 25.00 O ATOM 91 CB LYS A 8 1.831 12.099 -18.107 1.00 50.00 C ATOM 92 CG LYS A 8 2.449 13.456 -17.719 1.00 50.00 C ATOM 93 CD LYS A 8 3.325 13.984 -18.861 1.00 50.00 C ATOM 94 CE LYS A 8 2.453 14.291 -20.081 1.00 50.00 C ATOM 95 NZ LYS A 8 3.190 15.199 -21.005 1.00 50.00 N ATOM 0 H LYS A 8 -0.039 12.810 -16.495 1.00 25.00 H new ATOM 0 HA LYS A 8 0.290 12.861 -19.406 1.00 25.00 H new ATOM 0 HB2 LYS A 8 1.917 11.401 -17.275 1.00 50.00 H new ATOM 0 HB3 LYS A 8 2.380 11.667 -18.944 1.00 50.00 H new ATOM 0 HG2 LYS A 8 1.659 14.173 -17.495 1.00 50.00 H new ATOM 0 HG3 LYS A 8 3.046 13.347 -16.814 1.00 50.00 H new ATOM 0 HD2 LYS A 8 3.851 14.884 -18.542 1.00 50.00 H new ATOM 0 HD3 LYS A 8 4.084 13.246 -19.121 1.00 50.00 H new ATOM 0 HE2 LYS A 8 2.191 13.366 -20.595 1.00 50.00 H new ATOM 0 HE3 LYS A 8 1.519 14.756 -19.766 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 2.597 15.407 -21.834 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 3.419 16.085 -20.511 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 4.069 14.739 -21.316 1.00 50.00 H new ATOM 108 N LEU A 9 0.257 10.203 -19.711 1.00 16.66 N ATOM 109 CA LEU A 9 -0.247 8.884 -20.070 1.00 16.66 C ATOM 110 C LEU A 9 0.382 7.801 -19.199 1.00 16.66 C ATOM 111 O LEU A 9 1.416 8.016 -18.567 1.00 16.66 O ATOM 112 CB LEU A 9 0.067 8.602 -21.532 1.00 25.00 C ATOM 113 CG LEU A 9 -0.397 9.785 -22.390 1.00 25.00 C ATOM 114 CD1 LEU A 9 0.224 9.691 -23.785 1.00 50.00 C ATOM 115 CD2 LEU A 9 -1.924 9.758 -22.513 1.00 50.00 C ATOM 0 H LEU A 9 1.041 10.521 -20.281 1.00 16.66 H new ATOM 0 HA LEU A 9 -1.325 8.873 -19.910 1.00 16.66 H new ATOM 0 HB2 LEU A 9 1.138 8.443 -21.661 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -0.432 7.688 -21.853 1.00 25.00 H new ATOM 0 HG LEU A 9 -0.082 10.715 -21.917 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -0.110 10.534 -24.389 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.311 9.712 -23.702 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -0.086 8.760 -24.259 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -2.255 10.599 -23.123 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.235 8.825 -22.983 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -2.370 9.831 -21.521 1.00 50.00 H new ATOM 127 N TYR A 10 -0.271 6.644 -19.156 1.00 25.00 N ATOM 128 CA TYR A 10 0.197 5.526 -18.345 1.00 25.00 C ATOM 129 C TYR A 10 0.794 4.414 -19.209 1.00 25.00 C ATOM 130 O TYR A 10 1.980 4.427 -19.538 1.00 25.00 O ATOM 131 CB TYR A 10 -1.003 4.994 -17.567 1.00 25.00 C ATOM 132 CG TYR A 10 -1.753 6.171 -16.991 1.00 25.00 C ATOM 133 CD1 TYR A 10 -1.104 7.077 -16.145 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.094 6.364 -17.313 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.790 8.166 -15.621 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.776 7.458 -16.790 1.00 25.00 C ATOM 137 CZ TYR A 10 -3.129 8.363 -15.945 1.00 25.00 C ATOM 138 OH TYR A 10 -3.817 9.442 -15.429 1.00 25.00 O ATOM 0 H TYR A 10 -1.129 6.456 -19.675 1.00 25.00 H new ATOM 0 HA TYR A 10 0.985 5.866 -17.673 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.653 4.413 -18.221 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.674 4.327 -16.771 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -0.063 6.929 -15.898 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.602 5.668 -17.965 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -1.285 8.858 -14.964 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.816 7.609 -17.040 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.516 9.716 -16.059 1.00 25.00 H new ATOM 148 N CYS A 11 -0.046 3.445 -19.541 1.00 16.66 N ATOM 149 CA CYS A 11 0.348 2.297 -20.330 1.00 16.66 C ATOM 150 C CYS A 11 1.369 2.650 -21.385 1.00 16.66 C ATOM 151 O CYS A 11 1.237 3.631 -22.119 1.00 16.66 O ATOM 152 CB CYS A 11 -0.898 1.703 -21.015 1.00 16.66 C ATOM 153 SG CYS A 11 -0.416 0.438 -22.256 1.00 16.66 S ATOM 0 H CYS A 11 -1.028 3.437 -19.266 1.00 16.66 H new ATOM 0 HA CYS A 11 0.805 1.573 -19.655 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.552 1.255 -20.267 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.466 2.497 -21.500 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.479 -0.169 -22.692 1.00 16.66 H new ATOM 158 N ILE A 12 2.376 1.794 -21.464 1.00 16.66 N ATOM 159 CA ILE A 12 3.434 1.933 -22.438 1.00 16.66 C ATOM 160 C ILE A 12 2.793 2.081 -23.810 1.00 16.66 C ATOM 161 O ILE A 12 3.452 2.341 -24.818 1.00 16.66 O ATOM 162 CB ILE A 12 4.304 0.671 -22.354 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.537 -0.522 -22.945 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.603 0.375 -20.875 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.416 -1.776 -22.940 1.00 50.00 C ATOM 0 H ILE A 12 2.478 0.985 -20.852 1.00 16.66 H new ATOM 0 HA ILE A 12 4.059 2.807 -22.254 1.00 16.66 H new ATOM 0 HB ILE A 12 5.229 0.827 -22.909 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.631 -0.703 -22.367 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.224 -0.293 -23.964 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.221 -0.520 -20.801 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.133 1.220 -20.435 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.667 0.215 -20.340 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.859 -2.613 -23.362 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.309 -1.597 -23.538 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.706 -2.013 -21.916 1.00 50.00 H new ATOM 177 N CYS A 13 1.481 1.894 -23.801 1.00 16.66 N ATOM 178 CA CYS A 13 0.654 1.973 -24.990 1.00 16.66 C ATOM 179 C CYS A 13 0.221 3.419 -25.261 1.00 16.66 C ATOM 180 O CYS A 13 -0.107 3.765 -26.393 1.00 16.66 O ATOM 181 CB CYS A 13 -0.575 1.077 -24.773 1.00 16.66 C ATOM 182 SG CYS A 13 -0.420 0.240 -23.143 1.00 16.66 S ATOM 0 H CYS A 13 0.956 1.680 -22.953 1.00 16.66 H new ATOM 0 HA CYS A 13 1.221 1.635 -25.858 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.487 1.673 -24.806 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.649 0.338 -25.571 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.494 -1.047 -23.307 1.00 16.66 H new ATOM 187 N LYS A 14 0.236 4.255 -24.212 1.00 16.66 N ATOM 188 CA LYS A 14 -0.141 5.671 -24.336 1.00 16.66 C ATOM 189 C LYS A 14 -1.659 5.866 -24.281 1.00 16.66 C ATOM 190 O LYS A 14 -2.306 6.051 -25.312 1.00 16.66 O ATOM 191 CB LYS A 14 0.403 6.256 -25.645 1.00 25.00 C ATOM 192 CG LYS A 14 1.926 6.111 -25.676 1.00 25.00 C ATOM 193 CD LYS A 14 2.478 6.797 -26.928 1.00 25.00 C ATOM 194 CE LYS A 14 3.982 6.539 -27.029 1.00 25.00 C ATOM 195 NZ LYS A 14 4.518 7.200 -28.251 1.00 25.00 N ATOM 0 H LYS A 14 0.505 3.975 -23.269 1.00 16.66 H new ATOM 0 HA LYS A 14 0.299 6.196 -23.488 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.039 5.740 -26.497 1.00 25.00 H new ATOM 0 HB3 LYS A 14 0.125 7.307 -25.729 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.363 6.556 -24.782 1.00 25.00 H new ATOM 0 HG3 LYS A 14 2.202 5.056 -25.674 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.973 6.418 -27.816 1.00 25.00 H new ATOM 0 HD3 LYS A 14 2.284 7.869 -26.884 1.00 25.00 H new ATOM 0 HE2 LYS A 14 4.488 6.923 -26.143 1.00 25.00 H new ATOM 0 HE3 LYS A 14 4.176 5.467 -27.067 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 5.541 7.025 -28.320 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 4.043 6.813 -29.092 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 4.345 8.224 -28.196 1.00 25.00 H new ATOM 208 N THR A 15 -2.225 5.832 -23.068 1.00 25.00 N ATOM 209 CA THR A 15 -3.672 6.015 -22.901 1.00 25.00 C ATOM 210 C THR A 15 -3.998 6.675 -21.556 1.00 25.00 C ATOM 211 O THR A 15 -3.303 6.456 -20.564 1.00 25.00 O ATOM 212 CB THR A 15 -4.375 4.658 -22.978 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.921 3.837 -21.913 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.055 3.985 -24.316 1.00 50.00 C ATOM 0 H THR A 15 -1.712 5.682 -22.199 1.00 25.00 H new ATOM 0 HA THR A 15 -4.024 6.667 -23.701 1.00 25.00 H new ATOM 0 HB THR A 15 -5.453 4.801 -22.898 1.00 50.00 H new ATOM 0 HG1 THR A 15 -4.664 3.290 -21.582 1.00 50.00 H new ATOM 0 HG21 THR A 15 -4.557 3.019 -24.367 1.00 50.00 H new ATOM 0 HG22 THR A 15 -4.401 4.618 -25.133 1.00 50.00 H new ATOM 0 HG23 THR A 15 -2.978 3.839 -24.401 1.00 50.00 H new ATOM 222 N PRO A 16 -5.051 7.463 -21.504 1.00 50.00 N ATOM 223 CA PRO A 16 -5.489 8.154 -20.251 1.00 50.00 C ATOM 224 C PRO A 16 -6.090 7.172 -19.245 1.00 50.00 C ATOM 225 O PRO A 16 -6.146 5.969 -19.501 1.00 50.00 O ATOM 226 CB PRO A 16 -6.538 9.158 -20.733 1.00 50.00 C ATOM 227 CG PRO A 16 -7.087 8.569 -21.989 1.00 50.00 C ATOM 228 CD PRO A 16 -5.942 7.789 -22.635 1.00 50.00 C ATOM 0 HA PRO A 16 -4.658 8.627 -19.728 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -7.321 9.299 -19.988 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -6.093 10.136 -20.917 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.931 7.914 -21.774 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.451 9.349 -22.657 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.303 6.888 -23.132 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.428 8.385 -23.389 1.00 50.00 H new ATOM 236 N TYR A 17 -6.522 7.685 -18.094 1.00 25.00 N ATOM 237 CA TYR A 17 -7.093 6.829 -17.065 1.00 25.00 C ATOM 238 C TYR A 17 -8.552 6.562 -17.332 1.00 25.00 C ATOM 239 O TYR A 17 -9.344 7.478 -17.551 1.00 25.00 O ATOM 240 CB TYR A 17 -6.988 7.477 -15.686 1.00 25.00 C ATOM 241 CG TYR A 17 -7.167 6.455 -14.571 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.359 5.082 -14.837 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.133 6.893 -13.245 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.517 4.178 -13.782 1.00 25.00 C ATOM 245 CE2 TYR A 17 -7.288 5.979 -12.198 1.00 50.00 C ATOM 246 CZ TYR A 17 -7.479 4.626 -12.464 1.00 50.00 C ATOM 247 OH TYR A 17 -7.633 3.733 -11.423 1.00 50.00 O ATOM 0 H TYR A 17 -6.487 8.676 -17.856 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.528 5.897 -17.086 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -6.017 7.961 -15.584 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.744 8.256 -15.591 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.384 4.729 -15.857 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.987 7.941 -13.028 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.669 3.129 -13.990 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -7.259 6.325 -11.175 1.00 50.00 H new ATOM 0 HH TYR A 17 -7.579 4.213 -10.570 1.00 50.00 H new ATOM 257 N ASP A 18 -8.894 5.302 -17.279 1.00 25.00 N ATOM 258 CA ASP A 18 -10.260 4.882 -17.477 1.00 25.00 C ATOM 259 C ASP A 18 -10.587 3.756 -16.509 1.00 25.00 C ATOM 260 O ASP A 18 -9.953 2.702 -16.539 1.00 25.00 O ATOM 261 CB ASP A 18 -10.440 4.424 -18.917 1.00 50.00 C ATOM 262 CG ASP A 18 -10.542 5.629 -19.847 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.518 5.427 -21.050 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.645 6.735 -19.345 1.00 50.00 O ATOM 0 H ASP A 18 -8.240 4.540 -17.099 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.939 5.713 -17.286 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.599 3.797 -19.214 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.339 3.813 -19.002 1.00 50.00 H new ATOM 270 N GLU A 19 -11.577 3.978 -15.651 1.00 25.00 N ATOM 271 CA GLU A 19 -11.966 2.962 -14.682 1.00 25.00 C ATOM 272 C GLU A 19 -12.372 1.689 -15.413 1.00 25.00 C ATOM 273 O GLU A 19 -12.856 0.731 -14.810 1.00 25.00 O ATOM 274 CB GLU A 19 -13.120 3.466 -13.817 1.00 50.00 C ATOM 275 CG GLU A 19 -12.671 4.706 -13.041 1.00 50.00 C ATOM 276 CD GLU A 19 -13.789 5.175 -12.116 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.884 4.649 -12.227 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.533 6.052 -11.308 1.00 50.00 O ATOM 0 H GLU A 19 -12.118 4.841 -15.607 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.118 2.747 -14.032 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.980 3.707 -14.443 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.438 2.686 -13.125 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.778 4.477 -12.459 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.404 5.503 -13.735 1.00 50.00 H new ATOM 286 N SER A 20 -12.137 1.687 -16.720 1.00 50.00 N ATOM 287 CA SER A 20 -12.436 0.532 -17.560 1.00 50.00 C ATOM 288 C SER A 20 -11.138 -0.207 -17.805 1.00 50.00 C ATOM 289 O SER A 20 -11.110 -1.399 -18.111 1.00 50.00 O ATOM 290 CB SER A 20 -13.036 0.983 -18.892 1.00 50.00 C ATOM 291 OG SER A 20 -14.369 1.427 -18.682 1.00 50.00 O ATOM 0 H SER A 20 -11.737 2.478 -17.224 1.00 50.00 H new ATOM 0 HA SER A 20 -13.161 -0.115 -17.065 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.436 1.786 -19.320 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.023 0.160 -19.607 1.00 50.00 H new ATOM 0 HG SER A 20 -14.755 1.718 -19.534 1.00 50.00 H new ATOM 297 N LYS A 21 -10.063 0.542 -17.629 1.00 16.66 N ATOM 298 CA LYS A 21 -8.720 0.044 -17.778 1.00 16.66 C ATOM 299 C LYS A 21 -8.201 -0.229 -16.386 1.00 16.66 C ATOM 300 O LYS A 21 -8.291 0.630 -15.512 1.00 16.66 O ATOM 301 CB LYS A 21 -7.899 1.145 -18.450 1.00 16.66 C ATOM 302 CG LYS A 21 -6.857 0.551 -19.384 1.00 16.66 C ATOM 303 CD LYS A 21 -7.530 0.009 -20.655 1.00 25.00 C ATOM 304 CE LYS A 21 -7.554 1.098 -21.733 1.00 50.00 C ATOM 305 NZ LYS A 21 -8.247 0.583 -22.948 1.00 50.00 N ATOM 0 H LYS A 21 -10.107 1.529 -17.374 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.667 -0.864 -18.379 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.560 1.807 -19.010 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.408 1.753 -17.690 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.121 1.310 -19.649 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.320 -0.251 -18.878 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -6.990 -0.865 -21.019 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.546 -0.315 -20.430 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -8.066 1.984 -21.358 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -6.537 1.400 -21.982 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -8.263 1.323 -23.679 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -7.740 -0.250 -23.310 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.222 0.316 -22.705 1.00 50.00 H new ATOM 318 N PHE A 22 -7.664 -1.409 -16.167 1.00 16.66 N ATOM 319 CA PHE A 22 -7.151 -1.727 -14.856 1.00 16.66 C ATOM 320 C PHE A 22 -5.659 -1.667 -14.882 1.00 16.66 C ATOM 321 O PHE A 22 -5.037 -1.854 -15.928 1.00 16.66 O ATOM 322 CB PHE A 22 -7.638 -3.056 -14.394 1.00 16.66 C ATOM 323 CG PHE A 22 -7.083 -4.090 -15.297 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.627 -4.248 -16.566 1.00 16.66 C ATOM 325 CD2 PHE A 22 -6.009 -4.863 -14.881 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.090 -5.185 -17.432 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.469 -5.810 -15.737 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.008 -5.974 -17.024 1.00 16.66 C ATOM 0 H PHE A 22 -7.573 -2.149 -16.863 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.519 -0.992 -14.140 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.324 -3.240 -13.367 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.728 -3.087 -14.405 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.466 -3.642 -16.875 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.595 -4.727 -13.893 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.505 -5.307 -18.421 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.637 -6.419 -15.416 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.589 -6.707 -17.697 1.00 16.66 H new ATOM 338 N TYR A 23 -5.092 -1.295 -13.756 1.00 16.66 N ATOM 339 CA TYR A 23 -3.673 -1.072 -13.714 1.00 16.66 C ATOM 340 C TYR A 23 -2.881 -1.835 -12.694 1.00 16.66 C ATOM 341 O TYR A 23 -3.374 -2.432 -11.736 1.00 16.66 O ATOM 342 CB TYR A 23 -3.486 0.388 -13.426 1.00 16.66 C ATOM 343 CG TYR A 23 -4.093 1.154 -14.544 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.438 1.498 -14.506 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.311 1.505 -15.628 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.995 2.203 -15.560 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.863 2.211 -16.678 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.209 2.569 -16.652 1.00 50.00 C ATOM 349 OH TYR A 23 -5.758 3.274 -17.703 1.00 50.00 O ATOM 0 H TYR A 23 -5.584 -1.144 -12.875 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.292 -1.424 -14.673 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.958 0.654 -12.480 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.426 0.626 -13.331 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.046 1.217 -13.659 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.268 1.227 -15.654 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -7.041 2.470 -15.536 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.249 2.487 -17.523 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.068 3.446 -18.377 1.00 50.00 H new ATOM 359 N ILE A 24 -1.605 -1.685 -12.942 1.00 16.66 N ATOM 360 CA ILE A 24 -0.534 -2.219 -12.117 1.00 16.66 C ATOM 361 C ILE A 24 0.606 -1.205 -12.186 1.00 16.66 C ATOM 362 O ILE A 24 0.942 -0.737 -13.279 1.00 16.66 O ATOM 363 CB ILE A 24 -0.031 -3.590 -12.604 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.465 -3.478 -14.044 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.123 -4.668 -12.506 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.590 -2.817 -14.937 1.00 16.66 C ATOM 0 H ILE A 24 -1.263 -1.169 -13.753 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.901 -2.373 -11.102 1.00 16.66 H new ATOM 0 HB ILE A 24 0.790 -3.893 -11.955 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.386 -2.896 -14.071 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.703 -4.470 -14.429 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.727 -5.620 -12.859 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.442 -4.770 -11.469 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.976 -4.379 -13.121 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.212 -2.749 -15.957 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.502 -3.415 -14.927 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.808 -1.816 -14.563 1.00 16.66 H new ATOM 378 N GLY A 25 1.165 -0.819 -11.039 1.00 16.66 N ATOM 379 CA GLY A 25 2.220 0.195 -11.032 1.00 16.66 C ATOM 380 C GLY A 25 3.641 -0.375 -10.970 1.00 16.66 C ATOM 381 O GLY A 25 3.995 -1.116 -10.052 1.00 16.66 O ATOM 0 H GLY A 25 0.912 -1.184 -10.121 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.125 0.807 -11.929 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.068 0.855 -10.178 1.00 16.66 H new ATOM 385 N CYS A 26 4.462 0.052 -11.931 1.00 16.66 N ATOM 386 CA CYS A 26 5.866 -0.315 -11.996 1.00 16.66 C ATOM 387 C CYS A 26 6.490 -0.003 -10.631 1.00 16.66 C ATOM 388 O CYS A 26 6.578 1.160 -10.250 1.00 16.66 O ATOM 389 CB CYS A 26 6.509 0.562 -13.094 1.00 16.66 C ATOM 390 SG CYS A 26 7.816 -0.325 -14.056 1.00 16.66 S ATOM 0 H CYS A 26 4.163 0.666 -12.688 1.00 16.66 H new ATOM 0 HA CYS A 26 6.014 -1.370 -12.228 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.733 0.905 -13.778 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.944 1.449 -12.634 1.00 16.66 H new ATOM 395 N ASP A 27 6.911 -1.024 -9.890 1.00 16.66 N ATOM 396 CA ASP A 27 7.495 -0.781 -8.575 1.00 16.66 C ATOM 397 C ASP A 27 8.771 -0.001 -8.739 1.00 16.66 C ATOM 398 O ASP A 27 9.070 0.916 -7.976 1.00 16.66 O ATOM 399 CB ASP A 27 7.789 -2.097 -7.856 1.00 25.00 C ATOM 400 CG ASP A 27 6.488 -2.760 -7.424 1.00 25.00 C ATOM 401 OD1 ASP A 27 6.548 -3.866 -6.913 1.00 25.00 O ATOM 402 OD2 ASP A 27 5.446 -2.151 -7.612 1.00 25.00 O ATOM 0 H ASP A 27 6.861 -2.004 -10.168 1.00 16.66 H new ATOM 0 HA ASP A 27 6.783 -0.215 -7.975 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.345 -2.764 -8.515 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.418 -1.912 -6.985 1.00 25.00 H new ATOM 408 N ARG A 28 9.513 -0.384 -9.755 1.00 16.66 N ATOM 409 CA ARG A 28 10.763 0.262 -10.059 1.00 16.66 C ATOM 410 C ARG A 28 10.563 1.370 -11.095 1.00 16.66 C ATOM 411 O ARG A 28 11.212 2.412 -11.014 1.00 16.66 O ATOM 412 CB ARG A 28 11.760 -0.786 -10.556 1.00 16.66 C ATOM 413 CG ARG A 28 12.879 -0.100 -11.328 1.00 16.66 C ATOM 414 CD ARG A 28 13.839 -1.148 -11.887 1.00 50.00 C ATOM 415 NE ARG A 28 14.517 -1.849 -10.801 1.00 50.00 N ATOM 416 CZ ARG A 28 15.526 -1.284 -10.142 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.924 -0.084 -10.464 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.119 -1.931 -9.177 1.00 50.00 N ATOM 0 H ARG A 28 9.266 -1.146 -10.387 1.00 16.66 H new ATOM 0 HA ARG A 28 11.159 0.729 -9.157 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.173 -1.339 -9.712 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.254 -1.510 -11.195 1.00 16.66 H new ATOM 0 HG2 ARG A 28 12.461 0.494 -12.141 1.00 16.66 H new ATOM 0 HG3 ARG A 28 13.416 0.587 -10.674 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.290 -1.861 -12.502 1.00 50.00 H new ATOM 0 HD3 ARG A 28 14.574 -0.669 -12.534 1.00 50.00 H new ATOM 0 HE ARG A 28 14.212 -2.788 -10.543 1.00 50.00 H new ATOM 0 HH11 ARG A 28 15.462 0.421 -11.220 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.697 0.349 -9.959 1.00 50.00 H new ATOM 0 HH21 ARG A 28 15.810 -2.870 -8.927 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.892 -1.498 -8.672 1.00 50.00 H new ATOM 431 N CYS A 29 9.675 1.157 -12.074 1.00 16.66 N ATOM 432 CA CYS A 29 9.455 2.174 -13.082 1.00 16.66 C ATOM 433 C CYS A 29 8.556 3.283 -12.523 1.00 16.66 C ATOM 434 O CYS A 29 8.677 4.443 -12.912 1.00 16.66 O ATOM 435 CB CYS A 29 8.847 1.558 -14.353 1.00 16.66 C ATOM 436 SG CYS A 29 8.486 -0.267 -14.146 1.00 16.66 S ATOM 0 H CYS A 29 9.116 0.310 -12.180 1.00 16.66 H new ATOM 0 HA CYS A 29 10.415 2.613 -13.353 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.926 2.083 -14.605 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.533 1.699 -15.188 1.00 16.66 H new ATOM 0 HG CYS A 29 8.253 -0.524 -12.893 1.00 16.66 H new ATOM 441 N GLN A 30 7.693 2.914 -11.575 1.00 16.66 N ATOM 442 CA GLN A 30 6.799 3.864 -10.910 1.00 16.66 C ATOM 443 C GLN A 30 5.564 4.264 -11.743 1.00 16.66 C ATOM 444 O GLN A 30 4.921 5.260 -11.416 1.00 16.66 O ATOM 445 CB GLN A 30 7.604 5.120 -10.507 1.00 16.66 C ATOM 446 CG GLN A 30 7.331 6.299 -11.461 1.00 16.66 C ATOM 447 CD GLN A 30 8.502 7.276 -11.426 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.744 7.921 -10.406 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.249 7.424 -12.487 1.00 16.66 N ATOM 0 H GLN A 30 7.594 1.953 -11.248 1.00 16.66 H new ATOM 0 HA GLN A 30 6.402 3.356 -10.031 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.344 5.408 -9.488 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.669 4.887 -10.511 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.184 5.930 -12.476 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.412 6.808 -11.170 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.047 6.889 -13.332 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.034 8.075 -12.471 1.00 16.66 H new ATOM 458 N ASN A 31 5.201 3.514 -12.801 1.00 16.66 N ATOM 459 CA ASN A 31 4.027 3.890 -13.578 1.00 16.66 C ATOM 460 C ASN A 31 3.140 2.720 -13.931 1.00 16.66 C ATOM 461 O ASN A 31 3.420 1.573 -13.589 1.00 16.66 O ATOM 462 CB ASN A 31 4.373 4.690 -14.798 1.00 16.66 C ATOM 463 CG ASN A 31 5.304 3.907 -15.714 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.606 2.677 -15.413 1.00 50.00 O flip ATOM 465 ND2 ASN A 31 5.764 4.429 -16.728 1.00 50.00 N flip ATOM 0 H ASN A 31 5.689 2.677 -13.121 1.00 16.66 H new ATOM 0 HA ASN A 31 3.448 4.533 -12.915 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.462 4.952 -15.336 1.00 16.66 H new ATOM 0 HB3 ASN A 31 4.849 5.625 -14.502 1.00 16.66 H new ATOM 0 HD21 ASN A 31 5.524 5.393 -16.959 1.00 50.00 H new ATOM 0 HD22 ASN A 31 6.385 3.898 -17.338 1.00 50.00 H new ATOM 472 N TRP A 32 2.001 3.059 -14.523 1.00 16.66 N ATOM 473 CA TRP A 32 0.970 2.079 -14.817 1.00 16.66 C ATOM 474 C TRP A 32 0.682 1.778 -16.279 1.00 16.66 C ATOM 475 O TRP A 32 0.727 2.648 -17.145 1.00 16.66 O ATOM 476 CB TRP A 32 -0.307 2.674 -14.317 1.00 16.66 C ATOM 477 CG TRP A 32 0.081 3.921 -13.696 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.239 5.106 -14.289 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.469 4.065 -12.372 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.655 6.011 -13.343 1.00 16.66 N ATOM 481 CE2 TRP A 32 0.825 5.392 -12.128 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.515 3.149 -11.363 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.233 5.789 -10.881 1.00 16.66 C ATOM 484 CZ3 TRP A 32 0.915 3.524 -10.131 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.279 4.839 -9.868 1.00 16.66 C ATOM 0 H TRP A 32 1.770 4.011 -14.809 1.00 16.66 H new ATOM 0 HA TRP A 32 1.324 1.152 -14.367 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -1.011 2.841 -15.132 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.798 2.013 -13.603 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.069 5.317 -15.334 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.815 7.003 -13.518 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.231 2.124 -11.550 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.512 6.815 -10.691 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 0.953 2.792 -9.338 1.00 16.66 H new ATOM 0 HH2 TRP A 32 1.598 5.123 -8.876 1.00 16.66 H new ATOM 496 N TYR A 33 0.244 0.549 -16.487 1.00 16.66 N ATOM 497 CA TYR A 33 -0.240 0.112 -17.798 1.00 16.66 C ATOM 498 C TYR A 33 -1.452 -0.797 -17.610 1.00 16.66 C ATOM 499 O TYR A 33 -1.663 -1.334 -16.513 1.00 16.66 O ATOM 500 CB TYR A 33 0.836 -0.652 -18.571 1.00 16.66 C ATOM 501 CG TYR A 33 2.162 -0.352 -17.955 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.901 0.762 -18.362 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.639 -1.182 -16.953 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.121 1.042 -17.762 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.855 -0.912 -16.353 1.00 16.66 C ATOM 506 CZ TYR A 33 4.608 0.206 -16.755 1.00 50.00 C ATOM 507 OH TYR A 33 5.817 0.488 -16.158 1.00 50.00 O ATOM 0 H TYR A 33 0.211 -0.172 -15.766 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.508 1.000 -18.370 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.637 -1.723 -18.539 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.830 -0.357 -19.620 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.523 1.405 -19.143 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.061 -2.039 -16.641 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.692 1.904 -18.073 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.227 -1.561 -15.574 1.00 16.66 H new ATOM 0 HH TYR A 33 5.764 1.355 -15.705 1.00 50.00 H new ATOM 517 N HIS A 34 -2.223 -1.009 -18.683 1.00 16.66 N ATOM 518 CA HIS A 34 -3.341 -1.919 -18.601 1.00 16.66 C ATOM 519 C HIS A 34 -2.729 -3.296 -18.580 1.00 16.66 C ATOM 520 O HIS A 34 -1.739 -3.548 -19.273 1.00 16.66 O ATOM 521 CB HIS A 34 -4.282 -1.778 -19.807 1.00 16.66 C ATOM 522 CG HIS A 34 -4.156 -0.389 -20.351 1.00 16.66 C ATOM 523 ND1 HIS A 34 -4.125 -0.115 -21.707 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.011 0.810 -19.723 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.965 1.214 -21.844 1.00 16.66 C ATOM 526 NE2 HIS A 34 -3.892 1.826 -20.662 1.00 16.66 N ATOM 0 H HIS A 34 -2.088 -0.568 -19.593 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.947 -1.715 -17.718 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -4.026 -2.509 -20.574 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.312 -1.976 -19.509 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -3.991 0.950 -18.652 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.903 1.722 -22.795 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -3.774 2.824 -20.486 1.00 16.66 H new ATOM 534 N GLY A 35 -3.261 -4.173 -17.768 1.00 16.66 N ATOM 535 CA GLY A 35 -2.677 -5.494 -17.672 1.00 16.66 C ATOM 536 C GLY A 35 -2.282 -6.033 -19.035 1.00 16.66 C ATOM 537 O GLY A 35 -1.181 -6.552 -19.211 1.00 16.66 O ATOM 0 H GLY A 35 -4.076 -4.008 -17.177 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.799 -5.458 -17.027 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.389 -6.174 -17.204 1.00 16.66 H new ATOM 541 N ARG A 36 -3.173 -5.900 -19.994 1.00 16.66 N ATOM 542 CA ARG A 36 -2.884 -6.372 -21.332 1.00 16.66 C ATOM 543 C ARG A 36 -2.029 -5.363 -22.061 1.00 16.66 C ATOM 544 O ARG A 36 -1.388 -5.689 -23.057 1.00 16.66 O ATOM 545 CB ARG A 36 -4.180 -6.627 -22.100 1.00 16.66 C ATOM 546 CG ARG A 36 -4.996 -5.326 -22.175 1.00 16.66 C ATOM 547 CD ARG A 36 -6.455 -5.603 -21.806 1.00 50.00 C ATOM 548 NE ARG A 36 -7.099 -6.404 -22.843 1.00 50.00 N ATOM 549 CZ ARG A 36 -8.276 -6.986 -22.631 1.00 50.00 C ATOM 550 NH1 ARG A 36 -8.874 -6.849 -21.479 1.00 50.00 N ATOM 551 NH2 ARG A 36 -8.833 -7.695 -23.575 1.00 50.00 N ATOM 0 H ARG A 36 -4.092 -5.475 -19.876 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.337 -7.312 -21.262 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -3.955 -6.986 -23.104 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.761 -7.405 -21.605 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -4.575 -4.583 -21.497 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -4.939 -4.909 -23.180 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -6.502 -6.127 -20.851 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -6.990 -4.662 -21.680 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.638 -6.519 -23.746 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -8.439 -6.295 -20.741 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.777 -7.295 -21.317 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -8.366 -7.803 -24.475 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.736 -8.141 -23.412 1.00 50.00 H new ATOM 564 N CYS A 37 -2.016 -4.134 -21.566 1.00 16.66 N ATOM 565 CA CYS A 37 -1.217 -3.120 -22.214 1.00 16.66 C ATOM 566 C CYS A 37 0.186 -3.652 -22.398 1.00 16.66 C ATOM 567 O CYS A 37 0.903 -3.270 -23.323 1.00 16.66 O ATOM 568 CB CYS A 37 -1.164 -1.831 -21.396 1.00 16.66 C ATOM 569 SG CYS A 37 -0.598 -0.456 -22.472 1.00 16.66 S ATOM 0 H CYS A 37 -2.534 -3.826 -20.743 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.674 -2.886 -23.176 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.148 -1.606 -20.986 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.486 -1.950 -20.551 1.00 16.66 H new ATOM 0 HG CYS A 37 0.311 0.235 -21.851 1.00 16.66 H new ATOM 574 N VAL A 38 0.562 -4.546 -21.494 1.00 16.66 N ATOM 575 CA VAL A 38 1.878 -5.156 -21.528 1.00 16.66 C ATOM 576 C VAL A 38 1.762 -6.661 -21.728 1.00 16.66 C ATOM 577 O VAL A 38 2.738 -7.399 -21.581 1.00 16.66 O ATOM 578 CB VAL A 38 2.613 -4.825 -20.235 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.589 -3.315 -20.048 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.920 -5.471 -19.035 1.00 16.66 C ATOM 0 H VAL A 38 -0.030 -4.864 -20.727 1.00 16.66 H new ATOM 0 HA VAL A 38 2.446 -4.758 -22.369 1.00 16.66 H new ATOM 0 HB VAL A 38 3.633 -5.203 -20.298 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.110 -3.054 -19.127 1.00 16.66 H new ATOM 0 HG12 VAL A 38 3.083 -2.836 -20.893 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.556 -2.972 -19.990 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.463 -5.221 -18.123 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.898 -5.100 -18.962 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.905 -6.553 -19.163 1.00 16.66 H new ATOM 590 N GLY A 39 0.562 -7.103 -22.096 1.00 16.66 N ATOM 591 CA GLY A 39 0.322 -8.521 -22.350 1.00 16.66 C ATOM 592 C GLY A 39 0.330 -9.336 -21.070 1.00 16.66 C ATOM 593 O GLY A 39 0.970 -10.386 -21.003 1.00 16.66 O ATOM 0 H GLY A 39 -0.254 -6.505 -22.224 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.638 -8.642 -22.851 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.086 -8.902 -23.028 1.00 16.66 H new ATOM 597 N ILE A 40 -0.368 -8.850 -20.057 1.00 16.66 N ATOM 598 CA ILE A 40 -0.414 -9.551 -18.783 1.00 16.66 C ATOM 599 C ILE A 40 -1.819 -10.045 -18.473 1.00 16.66 C ATOM 600 O ILE A 40 -2.789 -9.652 -19.121 1.00 16.66 O ATOM 601 CB ILE A 40 0.070 -8.621 -17.662 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.105 -9.358 -16.806 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.110 -8.178 -16.795 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.295 -8.616 -15.492 1.00 16.66 C ATOM 0 H ILE A 40 -0.905 -7.983 -20.089 1.00 16.66 H new ATOM 0 HA ILE A 40 0.242 -10.419 -18.849 1.00 16.66 H new ATOM 0 HB ILE A 40 0.527 -7.734 -18.101 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.775 -10.379 -16.615 1.00 16.66 H new ATOM 0 HG13 ILE A 40 2.053 -9.424 -17.339 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.753 -7.519 -16.004 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.835 -7.646 -17.411 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.584 -9.053 -16.351 1.00 16.66 H new ATOM 0 HD11 ILE A 40 2.031 -9.139 -14.882 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.644 -7.603 -15.693 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.346 -8.573 -14.958 1.00 16.66 H new ATOM 616 N LEU A 41 -1.916 -10.896 -17.462 1.00 16.66 N ATOM 617 CA LEU A 41 -3.201 -11.428 -17.050 1.00 16.66 C ATOM 618 C LEU A 41 -4.118 -10.295 -16.610 1.00 16.66 C ATOM 619 O LEU A 41 -3.679 -9.169 -16.381 1.00 16.66 O ATOM 620 CB LEU A 41 -3.043 -12.448 -15.925 1.00 25.00 C ATOM 621 CG LEU A 41 -1.999 -13.497 -16.317 1.00 25.00 C ATOM 622 CD1 LEU A 41 -1.865 -14.528 -15.194 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.436 -14.201 -17.607 1.00 50.00 C ATOM 0 H LEU A 41 -1.122 -11.230 -16.916 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.647 -11.938 -17.904 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.740 -11.946 -15.007 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.999 -12.931 -15.723 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.038 -13.008 -16.479 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.122 -15.275 -15.473 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.552 -14.029 -14.277 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -2.826 -15.016 -15.031 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.692 -14.947 -17.884 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.397 -14.689 -17.447 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.530 -13.468 -18.408 1.00 50.00 H new ATOM 635 N GLN A 42 -5.396 -10.602 -16.519 1.00 16.66 N ATOM 636 CA GLN A 42 -6.391 -9.611 -16.128 1.00 16.66 C ATOM 637 C GLN A 42 -6.366 -9.408 -14.623 1.00 16.66 C ATOM 638 O GLN A 42 -6.201 -8.291 -14.132 1.00 16.66 O ATOM 639 CB GLN A 42 -7.767 -10.107 -16.580 1.00 16.66 C ATOM 640 CG GLN A 42 -8.892 -9.474 -15.747 1.00 16.66 C ATOM 641 CD GLN A 42 -10.115 -10.380 -15.792 1.00 25.00 C ATOM 642 OE1 GLN A 42 -9.943 -11.674 -15.854 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -11.250 -9.903 -15.765 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.775 -11.529 -16.710 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.171 -8.653 -16.599 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.914 -9.868 -17.633 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.812 -11.192 -16.490 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.565 -9.335 -14.717 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.140 -8.487 -16.138 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.377 -8.892 -15.717 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -12.063 -10.519 -15.791 1.00 25.00 H new ATOM 652 N SER A 43 -6.521 -10.506 -13.904 1.00 16.66 N ATOM 653 CA SER A 43 -6.507 -10.464 -12.455 1.00 16.66 C ATOM 654 C SER A 43 -5.101 -10.162 -11.974 1.00 16.66 C ATOM 655 O SER A 43 -4.889 -9.828 -10.811 1.00 16.66 O ATOM 656 CB SER A 43 -6.977 -11.802 -11.885 1.00 50.00 C ATOM 657 OG SER A 43 -8.339 -12.009 -12.238 1.00 50.00 O ATOM 0 H SER A 43 -6.658 -11.436 -14.301 1.00 16.66 H new ATOM 0 HA SER A 43 -7.184 -9.682 -12.112 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.361 -12.613 -12.274 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.865 -11.808 -10.801 1.00 50.00 H new ATOM 0 HG SER A 43 -8.644 -12.867 -11.876 1.00 50.00 H new ATOM 663 N GLU A 44 -4.144 -10.302 -12.888 1.00 16.66 N ATOM 664 CA GLU A 44 -2.744 -10.073 -12.562 1.00 16.66 C ATOM 665 C GLU A 44 -2.589 -8.858 -11.685 1.00 16.66 C ATOM 666 O GLU A 44 -1.582 -8.703 -11.018 1.00 16.66 O ATOM 667 CB GLU A 44 -1.921 -9.881 -13.833 1.00 16.66 C ATOM 668 CG GLU A 44 -0.745 -10.870 -13.850 1.00 16.66 C ATOM 669 CD GLU A 44 0.362 -10.387 -12.920 1.00 25.00 C ATOM 670 OE1 GLU A 44 1.208 -11.193 -12.568 1.00 50.00 O ATOM 671 OE2 GLU A 44 0.351 -9.217 -12.576 1.00 50.00 O ATOM 0 H GLU A 44 -4.314 -10.572 -13.857 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.382 -10.950 -12.025 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.549 -10.035 -14.710 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.548 -8.858 -13.884 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -1.086 -11.857 -13.539 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.360 -10.971 -14.865 1.00 16.66 H new ATOM 679 N ALA A 45 -3.579 -7.995 -11.700 1.00 16.66 N ATOM 680 CA ALA A 45 -3.523 -6.801 -10.895 1.00 16.66 C ATOM 681 C ALA A 45 -3.781 -7.130 -9.418 1.00 16.66 C ATOM 682 O ALA A 45 -3.127 -6.580 -8.532 1.00 16.66 O ATOM 683 CB ALA A 45 -4.559 -5.805 -11.423 1.00 25.00 C ATOM 0 H ALA A 45 -4.427 -8.098 -12.258 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.529 -6.359 -10.961 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.528 -4.896 -10.823 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.334 -5.562 -12.462 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.553 -6.247 -11.361 1.00 25.00 H new ATOM 689 N GLU A 46 -4.748 -8.011 -9.158 1.00 16.66 N ATOM 690 CA GLU A 46 -5.093 -8.378 -7.778 1.00 16.66 C ATOM 691 C GLU A 46 -4.263 -9.537 -7.218 1.00 16.66 C ATOM 692 O GLU A 46 -3.786 -9.477 -6.085 1.00 16.66 O ATOM 693 CB GLU A 46 -6.581 -8.736 -7.702 1.00 25.00 C ATOM 694 CG GLU A 46 -6.993 -8.925 -6.238 1.00 25.00 C ATOM 695 CD GLU A 46 -8.450 -9.368 -6.161 1.00 25.00 C ATOM 696 OE1 GLU A 46 -9.018 -9.655 -7.201 1.00 50.00 O ATOM 697 OE2 GLU A 46 -8.978 -9.410 -5.062 1.00 50.00 O ATOM 0 H GLU A 46 -5.302 -8.481 -9.874 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.865 -7.508 -7.162 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.178 -7.947 -8.159 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -6.774 -9.649 -8.265 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.352 -9.669 -5.764 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.858 -7.992 -5.690 1.00 25.00 H new ATOM 705 N LEU A 47 -4.134 -10.601 -7.992 1.00 16.66 N ATOM 706 CA LEU A 47 -3.407 -11.793 -7.548 1.00 16.66 C ATOM 707 C LEU A 47 -1.984 -11.478 -7.109 1.00 16.66 C ATOM 708 O LEU A 47 -1.411 -12.197 -6.292 1.00 16.66 O ATOM 709 CB LEU A 47 -3.385 -12.822 -8.677 1.00 16.66 C ATOM 710 CG LEU A 47 -3.024 -12.112 -9.986 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.520 -11.791 -10.018 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.413 -12.983 -11.192 1.00 16.66 C ATOM 0 H LEU A 47 -4.521 -10.670 -8.933 1.00 16.66 H new ATOM 0 HA LEU A 47 -3.929 -12.193 -6.679 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.659 -13.605 -8.460 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.358 -13.306 -8.766 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.581 -11.177 -10.042 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.275 -11.287 -10.953 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.269 -11.142 -9.179 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -0.949 -12.716 -9.945 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.150 -12.465 -12.115 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.878 -13.932 -11.143 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.487 -13.171 -11.174 1.00 16.66 H new ATOM 724 N ILE A 48 -1.416 -10.413 -7.640 1.00 16.66 N ATOM 725 CA ILE A 48 -0.058 -10.041 -7.270 1.00 16.66 C ATOM 726 C ILE A 48 -0.083 -9.189 -6.025 1.00 16.66 C ATOM 727 O ILE A 48 -1.142 -8.799 -5.533 1.00 16.66 O ATOM 728 CB ILE A 48 0.629 -9.243 -8.377 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.356 -8.226 -8.927 1.00 25.00 C ATOM 730 CG2 ILE A 48 1.110 -10.161 -9.503 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.424 -7.021 -8.019 1.00 25.00 C ATOM 0 H ILE A 48 -1.862 -9.796 -8.319 1.00 16.66 H new ATOM 0 HA ILE A 48 0.497 -10.964 -7.100 1.00 16.66 H new ATOM 0 HB ILE A 48 1.502 -8.739 -7.961 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.052 -7.919 -9.928 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.344 -8.678 -9.018 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.595 -9.565 -10.276 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.821 -10.885 -9.104 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.258 -10.688 -9.932 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.133 -6.300 -8.424 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.749 -7.331 -7.026 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.562 -6.561 -7.950 1.00 25.00 H new ATOM 743 N ASP A 49 1.097 -8.927 -5.518 1.00 25.00 N ATOM 744 CA ASP A 49 1.245 -8.145 -4.313 1.00 25.00 C ATOM 745 C ASP A 49 2.609 -7.469 -4.304 1.00 25.00 C ATOM 746 O ASP A 49 2.958 -6.729 -3.383 1.00 25.00 O ATOM 747 CB ASP A 49 1.092 -9.093 -3.150 1.00 25.00 C ATOM 748 CG ASP A 49 1.267 -8.360 -1.825 1.00 25.00 C ATOM 749 OD1 ASP A 49 1.247 -7.139 -1.837 1.00 50.00 O ATOM 750 OD2 ASP A 49 1.418 -9.029 -0.817 1.00 50.00 O ATOM 0 H ASP A 49 1.976 -9.247 -5.925 1.00 25.00 H new ATOM 0 HA ASP A 49 0.494 -7.357 -4.251 1.00 25.00 H new ATOM 0 HB2 ASP A 49 0.108 -9.561 -3.184 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.829 -9.893 -3.228 1.00 25.00 H new ATOM 756 N GLU A 50 3.350 -7.720 -5.370 1.00 16.66 N ATOM 757 CA GLU A 50 4.663 -7.145 -5.574 1.00 16.66 C ATOM 758 C GLU A 50 4.846 -6.966 -7.064 1.00 16.66 C ATOM 759 O GLU A 50 5.883 -7.307 -7.631 1.00 16.66 O ATOM 760 CB GLU A 50 5.756 -8.064 -5.010 1.00 50.00 C ATOM 761 CG GLU A 50 6.035 -7.683 -3.557 1.00 50.00 C ATOM 762 CD GLU A 50 7.103 -8.598 -2.970 1.00 50.00 C ATOM 763 OE1 GLU A 50 7.517 -8.350 -1.849 1.00 50.00 O ATOM 764 OE2 GLU A 50 7.493 -9.534 -3.648 1.00 50.00 O ATOM 0 H GLU A 50 3.051 -8.337 -6.125 1.00 16.66 H new ATOM 0 HA GLU A 50 4.743 -6.190 -5.054 1.00 16.66 H new ATOM 0 HB2 GLU A 50 5.439 -9.105 -5.071 1.00 50.00 H new ATOM 0 HB3 GLU A 50 6.666 -7.973 -5.603 1.00 50.00 H new ATOM 0 HG2 GLU A 50 6.364 -6.645 -3.502 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.119 -7.758 -2.971 1.00 50.00 H new ATOM 772 N TYR A 51 3.802 -6.445 -7.698 1.00 16.66 N ATOM 773 CA TYR A 51 3.832 -6.247 -9.121 1.00 16.66 C ATOM 774 C TYR A 51 4.842 -5.205 -9.502 1.00 16.66 C ATOM 775 O TYR A 51 5.000 -4.180 -8.844 1.00 16.66 O ATOM 776 CB TYR A 51 2.480 -5.794 -9.653 1.00 16.66 C ATOM 777 CG TYR A 51 2.689 -5.341 -11.078 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.114 -4.030 -11.334 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.497 -6.235 -12.133 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.342 -3.614 -12.649 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.723 -5.816 -13.447 1.00 16.66 C ATOM 782 CZ TYR A 51 3.145 -4.510 -13.707 1.00 16.66 C ATOM 783 OH TYR A 51 3.359 -4.104 -15.008 1.00 16.66 O ATOM 0 H TYR A 51 2.935 -6.158 -7.243 1.00 16.66 H new ATOM 0 HA TYR A 51 4.098 -7.210 -9.557 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.757 -6.609 -9.611 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.080 -4.982 -9.046 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.265 -3.342 -10.516 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.175 -7.247 -11.934 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.669 -2.604 -12.848 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.571 -6.505 -14.265 1.00 16.66 H new ATOM 0 HH TYR A 51 3.177 -4.850 -15.617 1.00 16.66 H new ATOM 793 N VAL A 52 5.477 -5.473 -10.612 1.00 16.66 N ATOM 794 CA VAL A 52 6.444 -4.565 -11.170 1.00 16.66 C ATOM 795 C VAL A 52 6.153 -4.415 -12.643 1.00 16.66 C ATOM 796 O VAL A 52 5.488 -5.261 -13.239 1.00 16.66 O ATOM 797 CB VAL A 52 7.866 -5.056 -10.954 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.823 -3.917 -11.333 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.041 -5.453 -9.475 1.00 50.00 C ATOM 0 H VAL A 52 5.339 -6.326 -11.154 1.00 16.66 H new ATOM 0 HA VAL A 52 6.364 -3.601 -10.667 1.00 16.66 H new ATOM 0 HB VAL A 52 8.081 -5.929 -11.571 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.853 -4.243 -11.187 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.672 -3.648 -12.378 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.624 -3.050 -10.703 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.059 -5.807 -9.311 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.851 -4.587 -8.841 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.337 -6.247 -9.226 1.00 50.00 H new ATOM 809 N CYS A 53 6.626 -3.340 -13.227 1.00 16.66 N ATOM 810 CA CYS A 53 6.383 -3.091 -14.598 1.00 16.66 C ATOM 811 C CYS A 53 7.322 -3.887 -15.434 1.00 16.66 C ATOM 812 O CYS A 53 8.357 -4.362 -14.967 1.00 16.66 O ATOM 813 CB CYS A 53 6.531 -1.613 -14.904 1.00 16.66 C ATOM 814 SG CYS A 53 8.109 -0.919 -14.209 1.00 16.66 S ATOM 0 H CYS A 53 7.184 -2.628 -12.756 1.00 16.66 H new ATOM 0 HA CYS A 53 5.361 -3.390 -14.831 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.512 -1.462 -15.983 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.682 -1.069 -14.490 1.00 16.66 H new ATOM 0 HG CYS A 53 7.985 0.365 -14.048 1.00 16.66 H new ATOM 819 N PRO A 54 6.977 -4.050 -16.652 1.00 16.66 N ATOM 820 CA PRO A 54 7.789 -4.818 -17.593 1.00 16.66 C ATOM 821 C PRO A 54 8.955 -3.988 -18.095 1.00 16.66 C ATOM 822 O PRO A 54 10.007 -4.512 -18.459 1.00 16.66 O ATOM 823 CB PRO A 54 6.773 -5.128 -18.657 1.00 16.66 C ATOM 824 CG PRO A 54 5.960 -3.901 -18.745 1.00 16.66 C ATOM 825 CD PRO A 54 5.757 -3.507 -17.300 1.00 16.66 C ATOM 0 HA PRO A 54 8.265 -5.710 -17.187 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.251 -5.359 -19.609 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.164 -5.991 -18.388 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.473 -3.119 -19.306 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.011 -4.084 -19.248 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.679 -2.426 -17.180 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.848 -3.941 -16.884 1.00 16.66 H new ATOM 833 N GLN A 55 8.766 -2.674 -18.059 1.00 16.66 N ATOM 834 CA GLN A 55 9.818 -1.757 -18.455 1.00 16.66 C ATOM 835 C GLN A 55 10.863 -1.718 -17.354 1.00 16.66 C ATOM 836 O GLN A 55 12.049 -1.507 -17.609 1.00 16.66 O ATOM 837 CB GLN A 55 9.252 -0.354 -18.686 1.00 16.66 C ATOM 838 CG GLN A 55 8.336 -0.367 -19.913 1.00 16.66 C ATOM 839 CD GLN A 55 7.731 1.017 -20.124 1.00 50.00 C ATOM 840 OE1 GLN A 55 7.604 1.792 -19.177 1.00 50.00 O ATOM 841 NE2 GLN A 55 7.352 1.376 -21.319 1.00 50.00 N ATOM 0 H GLN A 55 7.899 -2.226 -17.761 1.00 16.66 H new ATOM 0 HA GLN A 55 10.266 -2.099 -19.388 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.696 -0.026 -17.808 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.064 0.358 -18.833 1.00 16.66 H new ATOM 0 HG2 GLN A 55 8.901 -0.665 -20.796 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.544 -1.103 -19.778 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.458 0.732 -22.103 1.00 50.00 H new ATOM 0 HE22 GLN A 55 6.949 2.301 -21.470 1.00 50.00 H new ATOM 850 N CYS A 56 10.404 -1.927 -16.119 1.00 16.66 N ATOM 851 CA CYS A 56 11.297 -1.916 -14.973 1.00 16.66 C ATOM 852 C CYS A 56 11.928 -3.293 -14.748 1.00 16.66 C ATOM 853 O CYS A 56 13.132 -3.400 -14.521 1.00 16.66 O ATOM 854 CB CYS A 56 10.553 -1.504 -13.692 1.00 16.66 C ATOM 855 SG CYS A 56 8.836 -0.933 -14.048 1.00 16.66 S ATOM 0 H CYS A 56 9.425 -2.104 -15.894 1.00 16.66 H new ATOM 0 HA CYS A 56 12.079 -1.188 -15.191 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.519 -2.349 -13.004 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.104 -0.708 -13.192 1.00 16.66 H new ATOM 0 HG CYS A 56 8.769 -0.495 -15.270 1.00 16.66 H new ATOM 860 N GLN A 57 11.107 -4.342 -14.781 1.00 16.66 N ATOM 861 CA GLN A 57 11.612 -5.694 -14.545 1.00 16.66 C ATOM 862 C GLN A 57 12.835 -5.969 -15.411 1.00 16.66 C ATOM 863 O GLN A 57 13.813 -6.557 -14.951 1.00 16.66 O ATOM 864 CB GLN A 57 10.515 -6.736 -14.827 1.00 25.00 C ATOM 865 CG GLN A 57 10.462 -7.070 -16.322 1.00 25.00 C ATOM 866 CD GLN A 57 9.266 -7.973 -16.610 1.00 50.00 C ATOM 867 OE1 GLN A 57 8.518 -8.326 -15.697 1.00 50.00 O ATOM 868 NE2 GLN A 57 9.039 -8.370 -17.832 1.00 50.00 N ATOM 0 H GLN A 57 10.105 -4.285 -14.966 1.00 16.66 H new ATOM 0 HA GLN A 57 11.905 -5.771 -13.498 1.00 16.66 H new ATOM 0 HB2 GLN A 57 10.710 -7.642 -14.253 1.00 25.00 H new ATOM 0 HB3 GLN A 57 9.549 -6.353 -14.500 1.00 25.00 H new ATOM 0 HG2 GLN A 57 10.385 -6.153 -16.906 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.384 -7.565 -16.626 1.00 25.00 H new ATOM 0 HE21 GLN A 57 9.659 -8.077 -18.587 1.00 50.00 H new ATOM 0 HE22 GLN A 57 8.241 -8.973 -18.032 1.00 50.00 H new ATOM 877 N SER A 58 12.778 -5.531 -16.662 1.00 25.00 N ATOM 878 CA SER A 58 13.894 -5.729 -17.576 1.00 25.00 C ATOM 879 C SER A 58 15.141 -5.031 -17.042 1.00 25.00 C ATOM 880 O SER A 58 16.256 -5.532 -17.186 1.00 25.00 O ATOM 881 CB SER A 58 13.545 -5.172 -18.956 1.00 50.00 C ATOM 882 OG SER A 58 14.552 -5.549 -19.885 1.00 50.00 O ATOM 0 H SER A 58 11.979 -5.041 -17.064 1.00 25.00 H new ATOM 0 HA SER A 58 14.092 -6.798 -17.660 1.00 25.00 H new ATOM 0 HB2 SER A 58 12.576 -5.552 -19.279 1.00 50.00 H new ATOM 0 HB3 SER A 58 13.463 -4.086 -18.912 1.00 50.00 H new ATOM 0 HG SER A 58 14.329 -5.194 -20.771 1.00 50.00 H new ATOM 888 N THR A 59 14.940 -3.868 -16.429 1.00 50.00 N ATOM 889 CA THR A 59 16.053 -3.102 -15.880 1.00 50.00 C ATOM 890 C THR A 59 16.758 -3.877 -14.771 1.00 50.00 C ATOM 891 O THR A 59 17.985 -3.879 -14.691 1.00 50.00 O ATOM 892 CB THR A 59 15.552 -1.765 -15.331 1.00 50.00 C ATOM 893 OG1 THR A 59 14.796 -1.096 -16.330 1.00 50.00 O ATOM 894 CG2 THR A 59 16.747 -0.899 -14.929 1.00 50.00 C ATOM 0 H THR A 59 14.024 -3.438 -16.301 1.00 50.00 H new ATOM 0 HA THR A 59 16.766 -2.921 -16.685 1.00 50.00 H new ATOM 0 HB THR A 59 14.923 -1.943 -14.459 1.00 50.00 H new ATOM 0 HG1 THR A 59 13.890 -1.467 -16.358 1.00 50.00 H new ATOM 0 HG21 THR A 59 16.391 0.054 -14.538 1.00 50.00 H new ATOM 0 HG22 THR A 59 17.327 -1.412 -14.162 1.00 50.00 H new ATOM 0 HG23 THR A 59 17.377 -0.721 -15.801 1.00 50.00 H new ATOM 902 N GLU A 60 15.977 -4.533 -13.910 1.00 50.00 N ATOM 903 CA GLU A 60 16.556 -5.299 -12.807 1.00 50.00 C ATOM 904 C GLU A 60 16.685 -6.777 -13.176 1.00 50.00 C ATOM 905 O GLU A 60 15.903 -7.297 -13.971 1.00 50.00 O ATOM 906 CB GLU A 60 15.687 -5.144 -11.553 1.00 50.00 C ATOM 907 CG GLU A 60 14.438 -6.023 -11.667 1.00 50.00 C ATOM 908 CD GLU A 60 13.479 -5.716 -10.521 1.00 50.00 C ATOM 909 OE1 GLU A 60 13.845 -4.927 -9.664 1.00 50.00 O ATOM 910 OE2 GLU A 60 12.395 -6.273 -10.516 1.00 50.00 O ATOM 0 H GLU A 60 14.958 -4.549 -13.954 1.00 50.00 H new ATOM 0 HA GLU A 60 17.554 -4.910 -12.605 1.00 50.00 H new ATOM 0 HB2 GLU A 60 16.259 -5.424 -10.668 1.00 50.00 H new ATOM 0 HB3 GLU A 60 15.397 -4.101 -11.429 1.00 50.00 H new ATOM 0 HG2 GLU A 60 13.944 -5.846 -12.623 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.720 -7.076 -11.644 1.00 50.00 H new ATOM 918 N ASP A 61 17.677 -7.441 -12.591 1.00 50.00 N ATOM 919 CA ASP A 61 17.902 -8.858 -12.864 1.00 50.00 C ATOM 920 C ASP A 61 16.649 -9.676 -12.558 1.00 50.00 C ATOM 921 O ASP A 61 16.330 -10.627 -13.271 1.00 50.00 O ATOM 922 CB ASP A 61 19.067 -9.375 -12.017 1.00 50.00 C ATOM 923 CG ASP A 61 20.375 -8.744 -12.483 1.00 50.00 C ATOM 924 OD1 ASP A 61 20.370 -8.123 -13.533 1.00 50.00 O ATOM 925 OD2 ASP A 61 21.363 -8.891 -11.782 1.00 50.00 O ATOM 0 H ASP A 61 18.334 -7.026 -11.930 1.00 50.00 H new ATOM 0 HA ASP A 61 18.142 -8.967 -13.922 1.00 50.00 H new ATOM 0 HB2 ASP A 61 18.895 -9.140 -10.967 1.00 50.00 H new ATOM 0 HB3 ASP A 61 19.130 -10.460 -12.095 1.00 50.00 H new ATOM 931 N ALA A 62 15.945 -9.301 -11.493 1.00 50.00 N ATOM 932 CA ALA A 62 14.731 -10.011 -11.106 1.00 50.00 C ATOM 933 C ALA A 62 15.049 -11.460 -10.747 1.00 50.00 C ATOM 934 O ALA A 62 16.202 -11.837 -10.859 1.00 0.00 O ATOM 935 CB ALA A 62 13.716 -9.978 -12.251 1.00 50.00 C ATOM 936 OXT ALA A 62 14.133 -12.170 -10.365 1.00 0.00 O ATOM 0 H ALA A 62 16.192 -8.517 -10.888 1.00 50.00 H new ATOM 0 HA ALA A 62 14.307 -9.516 -10.232 1.00 50.00 H new ATOM 0 HB1 ALA A 62 12.813 -10.511 -11.952 1.00 50.00 H new ATOM 0 HB2 ALA A 62 13.466 -8.943 -12.486 1.00 50.00 H new ATOM 0 HB3 ALA A 62 14.145 -10.456 -13.131 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 3.056 -3.436 -3.170 1.00 0.00 N ATOM 944 CA ALA B 1 2.843 -3.362 -4.642 1.00 0.00 C ATOM 945 C ALA B 1 2.127 -2.058 -4.980 1.00 0.00 C ATOM 946 O ALA B 1 1.224 -1.628 -4.262 1.00 0.00 O ATOM 947 CB ALA B 1 2.000 -4.562 -5.095 1.00 0.00 C ATOM 0 H1 ALA B 1 2.985 -4.426 -2.858 1.00 0.00 H new ATOM 0 H2 ALA B 1 4.000 -3.066 -2.937 1.00 0.00 H new ATOM 0 H3 ALA B 1 2.332 -2.868 -2.685 1.00 0.00 H new ATOM 0 HA ALA B 1 3.802 -3.387 -5.159 1.00 0.00 H new ATOM 0 HB1 ALA B 1 1.843 -4.510 -6.172 1.00 0.00 H new ATOM 0 HB2 ALA B 1 2.522 -5.487 -4.849 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.036 -4.542 -4.586 1.00 0.00 H new ATOM 954 N ARG B 2 2.532 -1.435 -6.083 1.00 0.00 N ATOM 955 CA ARG B 2 1.918 -0.184 -6.508 1.00 0.00 C ATOM 956 C ARG B 2 0.724 -0.470 -7.404 1.00 0.00 C ATOM 957 O ARG B 2 0.350 0.354 -8.238 1.00 0.00 O ATOM 958 CB ARG B 2 2.923 0.671 -7.277 1.00 0.00 C ATOM 959 CG ARG B 2 4.160 0.917 -6.416 1.00 0.00 C ATOM 960 CD ARG B 2 5.028 1.981 -7.082 1.00 0.00 C ATOM 961 NE ARG B 2 5.111 1.733 -8.518 1.00 0.00 N ATOM 962 CZ ARG B 2 4.322 2.372 -9.379 1.00 0.00 C ATOM 963 NH1 ARG B 2 3.448 3.241 -8.951 1.00 0.00 N ATOM 964 NH2 ARG B 2 4.427 2.136 -10.656 1.00 0.00 N ATOM 0 H ARG B 2 3.276 -1.773 -6.693 1.00 0.00 H new ATOM 0 HA ARG B 2 1.592 0.356 -5.619 1.00 0.00 H new ATOM 0 HB2 ARG B 2 3.207 0.170 -8.203 1.00 0.00 H new ATOM 0 HB3 ARG B 2 2.468 1.621 -7.555 1.00 0.00 H new ATOM 0 HG2 ARG B 2 3.865 1.243 -5.418 1.00 0.00 H new ATOM 0 HG3 ARG B 2 4.724 -0.008 -6.296 1.00 0.00 H new ATOM 0 HD2 ARG B 2 4.608 2.970 -6.899 1.00 0.00 H new ATOM 0 HD3 ARG B 2 6.027 1.973 -6.645 1.00 0.00 H new ATOM 0 HE ARG B 2 5.788 1.056 -8.869 1.00 0.00 H new ATOM 0 HH11 ARG B 2 3.367 3.433 -7.953 1.00 0.00 H new ATOM 0 HH12 ARG B 2 2.846 3.728 -9.615 1.00 0.00 H new ATOM 0 HH21 ARG B 2 5.113 1.462 -10.995 1.00 0.00 H new ATOM 0 HH22 ARG B 2 3.823 2.625 -11.316 1.00 0.00 H new ATOM 977 N THR B 3 0.134 -1.646 -7.238 1.00 0.00 N ATOM 978 CA THR B 3 -1.012 -2.020 -8.051 1.00 0.00 C ATOM 979 C THR B 3 -2.086 -0.949 -7.952 1.00 0.00 C ATOM 980 O THR B 3 -2.434 -0.499 -6.861 1.00 0.00 O ATOM 981 CB THR B 3 -1.585 -3.357 -7.581 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.528 -4.297 -7.451 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.613 -3.872 -8.601 1.00 0.00 C ATOM 0 H THR B 3 0.426 -2.348 -6.558 1.00 0.00 H new ATOM 0 HA THR B 3 -0.686 -2.117 -9.087 1.00 0.00 H new ATOM 0 HB THR B 3 -2.078 -3.223 -6.618 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.653 -4.818 -6.630 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.018 -4.825 -8.260 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.422 -3.148 -8.699 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.129 -4.008 -9.568 1.00 0.00 H new HETATM 991 N M3L B 4 -2.615 -0.552 -9.099 1.00 0.00 N HETATM 992 CA M3L B 4 -3.658 0.462 -9.144 1.00 0.00 C HETATM 993 CB M3L B 4 -3.318 1.488 -10.235 1.00 0.00 C HETATM 994 CG M3L B 4 -2.900 2.841 -9.644 1.00 0.00 C HETATM 995 CD M3L B 4 -3.288 3.965 -10.621 1.00 0.00 C HETATM 996 CE M3L B 4 -2.853 3.604 -12.059 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.302 4.639 -13.050 1.00 0.00 N HETATM 998 C M3L B 4 -4.991 -0.222 -9.457 1.00 0.00 C HETATM 999 O M3L B 4 -5.186 -0.742 -10.556 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -2.958 4.186 -14.439 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -2.643 5.946 -12.772 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -4.766 4.791 -12.958 1.00 0.00 C HETATM 0 HM33 M3L B 4 -5.245 3.838 -13.181 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -5.036 5.107 -11.950 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -5.100 5.541 -13.675 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -2.905 6.279 -11.768 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -1.562 5.831 -12.845 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -2.979 6.685 -13.499 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -1.880 4.050 -14.521 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -3.460 3.241 -14.648 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -3.284 4.938 -15.158 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.387 2.996 -8.681 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -1.825 2.855 -9.464 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -1.768 3.509 -12.098 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -3.268 2.634 -12.332 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -4.366 4.126 -10.590 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -2.817 4.899 -10.316 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -2.512 1.100 -10.858 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -4.183 1.628 -10.883 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.731 0.977 -8.186 1.00 0.00 H new HETATM 0 H M3L B 4 -1.822 -0.497 -9.738 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.890 -0.249 -8.478 1.00 0.00 N ATOM 1023 CA GLN B 5 -7.183 -0.910 -8.655 1.00 0.00 C ATOM 1024 C GLN B 5 -8.275 0.071 -9.073 1.00 0.00 C ATOM 1025 O GLN B 5 -8.316 1.212 -8.611 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.578 -1.600 -7.347 1.00 0.00 C ATOM 1027 CG GLN B 5 -6.593 -2.744 -7.055 1.00 0.00 C ATOM 1028 CD GLN B 5 -6.227 -2.764 -5.574 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -7.103 -2.859 -4.716 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -4.971 -2.677 -5.225 1.00 0.00 N ATOM 0 H GLN B 5 -5.751 0.175 -7.561 1.00 0.00 H new ATOM 0 HA GLN B 5 -7.081 -1.644 -9.455 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.571 -0.881 -6.527 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -8.593 -1.990 -7.421 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -7.038 -3.697 -7.339 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -5.693 -2.620 -7.657 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -4.247 -2.598 -5.940 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -4.714 -2.688 -4.238 1.00 0.00 H new ATOM 1039 N THR B 6 -9.163 -0.399 -9.950 1.00 0.00 N ATOM 1040 CA THR B 6 -10.272 0.418 -10.441 1.00 0.00 C ATOM 1041 C THR B 6 -11.608 -0.246 -10.121 1.00 0.00 C ATOM 1042 O THR B 6 -12.612 0.015 -10.781 1.00 0.00 O ATOM 1043 CB THR B 6 -10.152 0.603 -11.956 1.00 0.00 C ATOM 1044 OG1 THR B 6 -10.037 -0.670 -12.577 1.00 0.00 O ATOM 1045 CG2 THR B 6 -8.919 1.450 -12.287 1.00 0.00 C ATOM 0 H THR B 6 -9.135 -1.343 -10.335 1.00 0.00 H new ATOM 0 HA THR B 6 -10.229 1.389 -9.947 1.00 0.00 H new ATOM 0 HB THR B 6 -11.041 1.114 -12.327 1.00 0.00 H new ATOM 0 HG1 THR B 6 -9.962 -0.555 -13.547 1.00 0.00 H new ATOM 0 HG21 THR B 6 -8.843 1.575 -13.367 1.00 0.00 H new ATOM 0 HG22 THR B 6 -9.011 2.428 -11.814 1.00 0.00 H new ATOM 0 HG23 THR B 6 -8.024 0.950 -11.916 1.00 0.00 H new ATOM 1053 N ALA B 7 -11.608 -1.110 -9.114 1.00 0.00 N ATOM 1054 CA ALA B 7 -12.827 -1.812 -8.724 1.00 0.00 C ATOM 1055 C ALA B 7 -13.393 -2.597 -9.905 1.00 0.00 C ATOM 1056 O ALA B 7 -12.834 -2.572 -11.002 1.00 0.00 O ATOM 1057 CB ALA B 7 -13.871 -0.813 -8.223 1.00 0.00 C ATOM 0 H ALA B 7 -10.786 -1.341 -8.556 1.00 0.00 H new ATOM 0 HA ALA B 7 -12.582 -2.509 -7.923 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -14.776 -1.347 -7.935 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -13.476 -0.276 -7.361 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -14.105 -0.103 -9.016 1.00 0.00 H new ATOM 1063 N ARG B 8 -14.502 -3.297 -9.673 1.00 0.00 N ATOM 1064 CA ARG B 8 -15.130 -4.088 -10.728 1.00 0.00 C ATOM 1065 C ARG B 8 -14.074 -4.838 -11.534 1.00 0.00 C ATOM 1066 O ARG B 8 -14.173 -4.949 -12.756 1.00 0.00 O ATOM 1067 CB ARG B 8 -15.934 -3.179 -11.663 1.00 0.00 C ATOM 1068 CG ARG B 8 -17.079 -2.510 -10.893 1.00 0.00 C ATOM 1069 CD ARG B 8 -18.186 -3.530 -10.602 1.00 0.00 C ATOM 1070 NE ARG B 8 -19.396 -2.847 -10.157 1.00 0.00 N ATOM 1071 CZ ARG B 8 -20.588 -3.433 -10.244 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -20.686 -4.642 -10.723 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -21.659 -2.800 -9.845 1.00 0.00 N ATOM 0 H ARG B 8 -14.980 -3.333 -8.773 1.00 0.00 H new ATOM 0 HA ARG B 8 -15.800 -4.810 -10.261 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -15.282 -2.419 -12.093 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -16.335 -3.761 -12.493 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -16.704 -2.093 -9.959 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -17.482 -1.680 -11.474 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -18.398 -4.113 -11.498 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -17.853 -4.231 -9.837 1.00 0.00 H new ATOM 0 HE ARG B 8 -19.327 -1.905 -9.773 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -19.850 -5.138 -11.031 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -21.599 -5.092 -10.790 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -21.582 -1.856 -9.466 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -22.572 -3.250 -9.912 1.00 0.00 H new ATOM 1086 N LYS B 9 -13.064 -5.350 -10.840 1.00 0.00 N ATOM 1087 CA LYS B 9 -11.991 -6.090 -11.497 1.00 0.00 C ATOM 1088 C LYS B 9 -12.549 -7.297 -12.245 1.00 0.00 C ATOM 1089 O LYS B 9 -12.042 -7.671 -13.300 1.00 0.00 O ATOM 1090 CB LYS B 9 -10.972 -6.555 -10.456 1.00 0.00 C ATOM 1091 CG LYS B 9 -10.342 -5.333 -9.781 1.00 0.00 C ATOM 1092 CD LYS B 9 -9.178 -5.780 -8.889 1.00 0.00 C ATOM 1093 CE LYS B 9 -9.701 -6.672 -7.760 1.00 0.00 C ATOM 1094 NZ LYS B 9 -10.979 -6.115 -7.232 1.00 0.00 N ATOM 0 H LYS B 9 -12.965 -5.268 -9.828 1.00 0.00 H new ATOM 0 HA LYS B 9 -11.504 -5.430 -12.215 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -11.458 -7.186 -9.711 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -10.200 -7.160 -10.931 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -9.986 -4.631 -10.536 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -11.089 -4.809 -9.185 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -8.442 -6.323 -9.482 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -8.672 -4.909 -8.472 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -9.859 -7.686 -8.128 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -8.962 -6.735 -6.961 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -11.166 -6.509 -6.288 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -10.906 -5.080 -7.167 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -11.758 -6.367 -7.873 1.00 0.00 H new ATOM 1107 N SER B 10 -13.596 -7.903 -11.688 1.00 0.00 N ATOM 1108 CA SER B 10 -14.218 -9.073 -12.306 1.00 0.00 C ATOM 1109 C SER B 10 -15.648 -8.756 -12.734 1.00 0.00 C ATOM 1110 O SER B 10 -16.350 -7.997 -12.066 1.00 0.00 O ATOM 1111 CB SER B 10 -14.230 -10.238 -11.319 1.00 0.00 C ATOM 1112 OG SER B 10 -14.745 -11.395 -11.963 1.00 0.00 O ATOM 0 H SER B 10 -14.030 -7.605 -10.814 1.00 0.00 H new ATOM 0 HA SER B 10 -13.638 -9.347 -13.187 1.00 0.00 H new ATOM 0 HB2 SER B 10 -13.221 -10.430 -10.953 1.00 0.00 H new ATOM 0 HB3 SER B 10 -14.841 -9.988 -10.452 1.00 0.00 H new ATOM 0 HG SER B 10 -14.752 -12.145 -11.332 1.00 0.00 H new ATOM 1118 N THR B 11 -16.071 -9.344 -13.850 1.00 0.00 N ATOM 1119 CA THR B 11 -17.420 -9.121 -14.363 1.00 0.00 C ATOM 1120 C THR B 11 -18.201 -10.432 -14.395 1.00 0.00 C ATOM 1121 O THR B 11 -17.687 -11.460 -14.836 1.00 0.00 O ATOM 1122 CB THR B 11 -17.349 -8.533 -15.774 1.00 0.00 C ATOM 1123 OG1 THR B 11 -16.552 -7.358 -15.757 1.00 0.00 O ATOM 1124 CG2 THR B 11 -18.759 -8.190 -16.258 1.00 0.00 C ATOM 0 H THR B 11 -15.502 -9.976 -14.414 1.00 0.00 H new ATOM 0 HA THR B 11 -17.932 -8.421 -13.703 1.00 0.00 H new ATOM 0 HB THR B 11 -16.904 -9.263 -16.450 1.00 0.00 H new ATOM 0 HG1 THR B 11 -16.505 -6.982 -16.661 1.00 0.00 H new ATOM 0 HG21 THR B 11 -18.707 -7.771 -17.263 1.00 0.00 H new ATOM 0 HG22 THR B 11 -19.369 -9.094 -16.272 1.00 0.00 H new ATOM 0 HG23 THR B 11 -19.208 -7.460 -15.584 1.00 0.00 H new ATOM 1132 N GLY B 12 -19.444 -10.386 -13.927 1.00 0.00 N ATOM 1133 CA GLY B 12 -20.290 -11.574 -13.908 1.00 0.00 C ATOM 1134 C GLY B 12 -21.075 -11.703 -15.209 1.00 0.00 C ATOM 1135 O GLY B 12 -20.901 -10.908 -16.133 1.00 0.00 O ATOM 0 H GLY B 12 -19.886 -9.544 -13.558 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -19.675 -12.461 -13.760 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -20.980 -11.521 -13.066 1.00 0.00 H new ATOM 1139 N GLY B 13 -21.942 -12.709 -15.274 1.00 0.00 N ATOM 1140 CA GLY B 13 -22.751 -12.929 -16.468 1.00 0.00 C ATOM 1141 C GLY B 13 -21.869 -13.144 -17.693 1.00 0.00 C ATOM 1142 O GLY B 13 -21.542 -14.278 -18.042 1.00 0.00 O ATOM 0 H GLY B 13 -22.102 -13.379 -14.522 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -23.394 -13.797 -16.321 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -23.405 -12.072 -16.632 1.00 0.00 H new ATOM 1146 N LYS B 14 -21.492 -12.047 -18.341 1.00 0.00 N ATOM 1147 CA LYS B 14 -20.648 -12.126 -19.529 1.00 0.00 C ATOM 1148 C LYS B 14 -19.182 -12.264 -19.134 1.00 0.00 C ATOM 1149 O LYS B 14 -18.743 -11.701 -18.131 1.00 0.00 O ATOM 1150 CB LYS B 14 -20.832 -10.871 -20.382 1.00 0.00 C ATOM 1151 CG LYS B 14 -22.277 -10.802 -20.882 1.00 0.00 C ATOM 1152 CD LYS B 14 -22.433 -9.614 -21.831 1.00 0.00 C ATOM 1153 CE LYS B 14 -23.903 -9.468 -22.228 1.00 0.00 C ATOM 1154 NZ LYS B 14 -24.039 -8.391 -23.248 1.00 0.00 N ATOM 0 H LYS B 14 -21.754 -11.100 -18.067 1.00 0.00 H new ATOM 0 HA LYS B 14 -20.942 -13.003 -20.105 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -20.596 -9.982 -19.797 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -20.144 -10.888 -21.227 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -22.540 -11.727 -21.395 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -22.960 -10.699 -20.039 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -22.083 -8.701 -21.349 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -21.818 -9.761 -22.719 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -24.278 -10.410 -22.627 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -24.505 -9.231 -21.351 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -25.039 -8.292 -23.517 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -23.697 -7.492 -22.852 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -23.477 -8.635 -24.088 1.00 0.00 H new ATOM 1167 N ALA B 15 -18.430 -13.020 -19.927 1.00 0.00 N ATOM 1168 CA ALA B 15 -17.012 -13.228 -19.650 1.00 0.00 C ATOM 1169 C ALA B 15 -16.258 -13.560 -20.934 1.00 0.00 C ATOM 1170 O ALA B 15 -16.882 -14.069 -21.849 1.00 0.00 O ATOM 1171 CB ALA B 15 -16.841 -14.368 -18.646 1.00 0.00 C ATOM 1172 OXT ALA B 15 -15.067 -13.301 -20.980 1.00 0.00 O ATOM 0 H ALA B 15 -18.775 -13.496 -20.761 1.00 0.00 H new ATOM 0 HA ALA B 15 -16.603 -12.309 -19.231 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -15.781 -14.518 -18.443 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -17.356 -14.116 -17.719 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -17.265 -15.283 -19.059 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.471 -1.094 -12.881 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -1.759 -0.069 -22.869 1.00 0.00 ZN