USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=28 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 NoAdj-H: B 4 M3L H : B 4 M3L N : B 3 THR C :(H bumps) USER MOD Set 1.1: A 29 CYS SG : rot -169:sc= -59.1! USER MOD Set 1.2: A 31 ASN : amide:sc= -6! C(o=-1.6e+02!,f=-1.7e+02!) USER MOD Set 1.3: A 33 TYR OH : rot 33:sc= -4.28! USER MOD Set 1.4: A 53 CYS SG : rot 124:sc= -48! USER MOD Set 1.5: A 56 CYS SG : rot -160:sc= -46.9! USER MOD Set 2.1: A 11 CYS SG : rot 46:sc= -34.9! USER MOD Set 2.2: A 13 CYS SG : rot -159:sc= -42! USER MOD Set 2.3: A 21 LYS NZ :NH3+ 140:sc= -9.43! (180deg=-0.699) USER MOD Set 2.4: A 34 HIS : no HE2:sc= -27.3! C(o=-1.6e+02!,f=-2.3e+02!) USER MOD Set 2.5: A 37 CYS SG : rot 93:sc= -50.4! USER MOD Single : A 1 GLY N :NH3+ -105:sc= 0.124 (180deg=0) 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.464 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.281 F(o=-1.2!,f=-0.28) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -2.06! USER MOD Single : A 55 GLN : amide:sc= -4.48! C(o=-4.5!,f=-6.2!) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : B 1 ALA N :NH3+ -106:sc= 0.00694 (180deg=0) USER MOD Single : B 3 THR OG1 : rot 146:sc= -2.2 USER MOD Single : B 5 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.041) USER MOD Single : B 6 THR OG1 : rot 64:sc= 0.129 USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 SER OG : rot 180:sc= 0.0154 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ 166:sc=-0.000852 (180deg=-0.145) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.901 23.556 -20.612 1.00 0.00 N ATOM 2 CA GLY A 1 -4.897 22.465 -20.817 1.00 0.00 C ATOM 3 C GLY A 1 -4.770 21.440 -19.695 1.00 0.00 C ATOM 4 O GLY A 1 -3.815 21.468 -18.918 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.386 24.407 -20.262 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.191 23.251 -19.916 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.431 23.771 -21.515 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.906 22.878 -20.834 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.733 21.985 -21.782 1.00 0.00 H new ATOM 9 N PRO A 2 -5.710 20.539 -19.604 1.00 0.00 N ATOM 10 CA PRO A 2 -5.713 19.474 -18.558 1.00 0.00 C ATOM 11 C PRO A 2 -4.479 18.577 -18.653 1.00 0.00 C ATOM 12 O PRO A 2 -4.149 17.858 -17.711 1.00 0.00 O ATOM 13 CB PRO A 2 -6.999 18.681 -18.831 1.00 0.00 C ATOM 14 CG PRO A 2 -7.397 19.025 -20.231 1.00 0.00 C ATOM 15 CD PRO A 2 -6.875 20.436 -20.493 1.00 0.00 C ATOM 0 HA PRO A 2 -5.683 19.891 -17.551 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.828 17.610 -18.724 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.783 18.951 -18.124 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.972 18.316 -20.941 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.480 18.983 -20.348 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -6.597 20.574 -21.538 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.626 21.192 -20.261 1.00 0.00 H new ATOM 23 N LEU A 3 -3.808 18.624 -19.799 1.00 0.00 N ATOM 24 CA LEU A 3 -2.614 17.812 -20.013 1.00 0.00 C ATOM 25 C LEU A 3 -1.366 18.581 -19.593 1.00 0.00 C ATOM 26 O LEU A 3 -1.191 19.744 -19.957 1.00 0.00 O ATOM 27 CB LEU A 3 -2.515 17.417 -21.493 1.00 0.00 C ATOM 28 CG LEU A 3 -1.414 16.357 -21.692 1.00 0.00 C ATOM 29 CD1 LEU A 3 -1.854 15.358 -22.766 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.115 17.035 -22.145 1.00 0.00 C ATOM 0 H LEU A 3 -4.068 19.212 -20.591 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.687 16.911 -19.405 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.472 17.025 -21.837 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.295 18.297 -22.097 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.246 15.838 -20.749 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.075 14.608 -22.907 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.776 14.869 -22.452 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.024 15.885 -23.705 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.660 16.281 -22.284 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.286 17.557 -23.086 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.206 17.749 -21.387 1.00 0.00 H new ATOM 42 N GLY A 4 -0.504 17.923 -18.824 1.00 50.00 N ATOM 43 CA GLY A 4 0.726 18.556 -18.356 1.00 50.00 C ATOM 44 C GLY A 4 1.288 17.820 -17.145 1.00 50.00 C ATOM 45 O GLY A 4 1.714 18.441 -16.171 1.00 50.00 O ATOM 0 H GLY A 4 -0.632 16.960 -18.513 1.00 50.00 H new ATOM 0 HA2 GLY A 4 1.464 18.563 -19.158 1.00 50.00 H new ATOM 0 HA3 GLY A 4 0.529 19.596 -18.096 1.00 50.00 H new ATOM 49 N SER A 5 1.283 16.493 -17.213 1.00 50.00 N ATOM 50 CA SER A 5 1.793 15.675 -16.118 1.00 50.00 C ATOM 51 C SER A 5 3.311 15.550 -16.202 1.00 50.00 C ATOM 52 O SER A 5 3.916 14.749 -15.490 1.00 50.00 O ATOM 53 CB SER A 5 1.161 14.284 -16.166 1.00 50.00 C ATOM 54 OG SER A 5 -0.235 14.393 -15.921 1.00 50.00 O ATOM 0 H SER A 5 0.933 15.963 -18.011 1.00 50.00 H new ATOM 0 HA SER A 5 1.532 16.160 -15.177 1.00 50.00 H new ATOM 0 HB2 SER A 5 1.336 13.826 -17.139 1.00 50.00 H new ATOM 0 HB3 SER A 5 1.623 13.636 -15.421 1.00 50.00 H new ATOM 0 HG SER A 5 -0.643 13.503 -15.953 1.00 50.00 H new ATOM 60 N ASP A 6 3.918 16.343 -17.082 1.00 50.00 N ATOM 61 CA ASP A 6 5.368 16.319 -17.265 1.00 50.00 C ATOM 62 C ASP A 6 5.806 15.024 -17.945 1.00 50.00 C ATOM 63 O ASP A 6 6.865 14.970 -18.571 1.00 50.00 O ATOM 64 CB ASP A 6 6.076 16.454 -15.915 1.00 50.00 C ATOM 65 CG ASP A 6 7.545 16.807 -16.132 1.00 50.00 C ATOM 66 OD1 ASP A 6 8.268 16.879 -15.152 1.00 50.00 O ATOM 67 OD2 ASP A 6 7.923 17.001 -17.276 1.00 50.00 O ATOM 0 H ASP A 6 3.429 17.010 -17.679 1.00 50.00 H new ATOM 0 HA ASP A 6 5.642 17.161 -17.901 1.00 50.00 H new ATOM 0 HB2 ASP A 6 5.592 17.226 -15.316 1.00 50.00 H new ATOM 0 HB3 ASP A 6 5.996 15.521 -15.357 1.00 50.00 H new ATOM 73 N THR A 7 4.979 13.989 -17.827 1.00 50.00 N ATOM 74 CA THR A 7 5.281 12.697 -18.440 1.00 50.00 C ATOM 75 C THR A 7 4.135 12.260 -19.340 1.00 50.00 C ATOM 76 O THR A 7 3.028 12.794 -19.255 1.00 50.00 O ATOM 77 CB THR A 7 5.507 11.637 -17.362 1.00 50.00 C ATOM 78 OG1 THR A 7 4.300 11.434 -16.642 1.00 50.00 O ATOM 79 CG2 THR A 7 6.607 12.099 -16.405 1.00 50.00 C ATOM 0 H THR A 7 4.097 14.018 -17.315 1.00 50.00 H new ATOM 0 HA THR A 7 6.188 12.805 -19.035 1.00 50.00 H new ATOM 0 HB THR A 7 5.813 10.702 -17.831 1.00 50.00 H new ATOM 0 HG1 THR A 7 4.442 10.753 -15.951 1.00 50.00 H new ATOM 0 HG21 THR A 7 6.765 11.340 -15.638 1.00 50.00 H new ATOM 0 HG22 THR A 7 7.532 12.251 -16.961 1.00 50.00 H new ATOM 0 HG23 THR A 7 6.309 13.035 -15.933 1.00 50.00 H new ATOM 87 N LYS A 8 4.402 11.281 -20.195 1.00 25.00 N ATOM 88 CA LYS A 8 3.378 10.779 -21.097 1.00 25.00 C ATOM 89 C LYS A 8 2.327 9.991 -20.332 1.00 25.00 C ATOM 90 O LYS A 8 2.354 9.911 -19.104 1.00 25.00 O ATOM 91 CB LYS A 8 3.984 9.880 -22.173 1.00 50.00 C ATOM 92 CG LYS A 8 4.992 8.922 -21.532 1.00 50.00 C ATOM 93 CD LYS A 8 5.389 7.842 -22.542 1.00 50.00 C ATOM 94 CE LYS A 8 4.188 6.938 -22.841 1.00 50.00 C ATOM 95 NZ LYS A 8 4.672 5.586 -23.240 1.00 50.00 N ATOM 0 H LYS A 8 5.310 10.824 -20.282 1.00 25.00 H new ATOM 0 HA LYS A 8 2.913 11.643 -21.572 1.00 25.00 H new ATOM 0 HB2 LYS A 8 3.198 9.315 -22.675 1.00 50.00 H new ATOM 0 HB3 LYS A 8 4.476 10.486 -22.934 1.00 50.00 H new ATOM 0 HG2 LYS A 8 5.875 9.472 -21.207 1.00 50.00 H new ATOM 0 HG3 LYS A 8 4.558 8.462 -20.644 1.00 50.00 H new ATOM 0 HD2 LYS A 8 5.744 8.306 -23.462 1.00 50.00 H new ATOM 0 HD3 LYS A 8 6.213 7.248 -22.147 1.00 50.00 H new ATOM 0 HE2 LYS A 8 3.548 6.862 -21.962 1.00 50.00 H new ATOM 0 HE3 LYS A 8 3.584 7.370 -23.639 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 3.858 4.972 -23.443 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 5.265 5.667 -24.090 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 5.231 5.175 -22.465 1.00 50.00 H new ATOM 108 N LEU A 9 1.402 9.422 -21.082 1.00 16.66 N ATOM 109 CA LEU A 9 0.321 8.643 -20.507 1.00 16.66 C ATOM 110 C LEU A 9 0.851 7.396 -19.805 1.00 16.66 C ATOM 111 O LEU A 9 2.018 7.029 -19.948 1.00 16.66 O ATOM 112 CB LEU A 9 -0.647 8.229 -21.609 1.00 25.00 C ATOM 113 CG LEU A 9 -1.203 9.475 -22.306 1.00 25.00 C ATOM 114 CD1 LEU A 9 -0.121 10.142 -23.169 1.00 50.00 C ATOM 115 CD2 LEU A 9 -2.365 9.055 -23.197 1.00 50.00 C ATOM 0 H LEU A 9 1.378 9.486 -22.100 1.00 16.66 H new ATOM 0 HA LEU A 9 -0.191 9.261 -19.769 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -0.138 7.593 -22.333 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -1.463 7.642 -21.187 1.00 25.00 H new ATOM 0 HG LEU A 9 -1.535 10.189 -21.552 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -0.536 11.025 -23.655 1.00 50.00 H new ATOM 0 HD12 LEU A 9 0.718 10.436 -22.538 1.00 50.00 H new ATOM 0 HD13 LEU A 9 0.224 9.439 -23.927 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -2.772 9.931 -23.701 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.013 8.340 -23.941 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -3.142 8.593 -22.588 1.00 50.00 H new ATOM 127 N TYR A 10 -0.029 6.755 -19.047 1.00 25.00 N ATOM 128 CA TYR A 10 0.309 5.550 -18.305 1.00 25.00 C ATOM 129 C TYR A 10 0.763 4.432 -19.248 1.00 25.00 C ATOM 130 O TYR A 10 1.864 4.459 -19.800 1.00 25.00 O ATOM 131 CB TYR A 10 -0.952 5.110 -17.558 1.00 25.00 C ATOM 132 CG TYR A 10 -1.571 6.304 -16.863 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.816 7.083 -15.976 1.00 25.00 C ATOM 134 CD2 TYR A 10 -2.906 6.637 -17.108 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.393 8.177 -15.333 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.475 7.737 -16.464 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.724 8.504 -15.574 1.00 25.00 C ATOM 138 OH TYR A 10 -3.294 9.589 -14.942 1.00 25.00 O ATOM 0 H TYR A 10 -0.996 7.056 -18.930 1.00 25.00 H new ATOM 0 HA TYR A 10 1.129 5.754 -17.617 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.666 4.671 -18.255 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.705 4.339 -16.828 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.218 6.835 -15.790 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.495 6.045 -17.793 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.807 8.771 -14.648 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.506 7.996 -16.657 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.229 9.677 -15.223 1.00 25.00 H new ATOM 148 N CYS A 11 -0.111 3.449 -19.396 1.00 16.66 N ATOM 149 CA CYS A 11 0.111 2.284 -20.226 1.00 16.66 C ATOM 150 C CYS A 11 0.952 2.602 -21.444 1.00 16.66 C ATOM 151 O CYS A 11 0.621 3.457 -22.266 1.00 16.66 O ATOM 152 CB CYS A 11 -1.282 1.756 -20.636 1.00 16.66 C ATOM 153 SG CYS A 11 -1.252 0.809 -22.205 1.00 16.66 S ATOM 0 H CYS A 11 -1.017 3.443 -18.928 1.00 16.66 H new ATOM 0 HA CYS A 11 0.670 1.531 -19.670 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.672 1.120 -19.841 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.968 2.597 -20.738 1.00 16.66 H new ATOM 0 HG CYS A 11 -0.257 -0.027 -22.188 1.00 16.66 H new ATOM 158 N ILE A 12 2.057 1.868 -21.522 1.00 16.66 N ATOM 159 CA ILE A 12 3.017 1.987 -22.603 1.00 16.66 C ATOM 160 C ILE A 12 2.286 1.987 -23.942 1.00 16.66 C ATOM 161 O ILE A 12 2.877 2.208 -24.998 1.00 16.66 O ATOM 162 CB ILE A 12 3.989 0.799 -22.498 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.270 -0.497 -22.902 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.451 0.663 -21.036 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.265 -1.658 -22.941 1.00 50.00 C ATOM 0 H ILE A 12 2.310 1.167 -20.826 1.00 16.66 H new ATOM 0 HA ILE A 12 3.574 2.921 -22.533 1.00 16.66 H new ATOM 0 HB ILE A 12 4.841 0.969 -23.157 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.471 -0.716 -22.193 1.00 50.00 H new ATOM 0 HG13 ILE A 12 2.804 -0.374 -23.880 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.141 -0.176 -20.949 1.00 50.00 H new ATOM 0 HG22 ILE A 12 4.954 1.579 -20.727 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.586 0.490 -20.396 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.746 -2.572 -23.228 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.048 -1.442 -23.668 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.711 -1.788 -21.955 1.00 50.00 H new ATOM 177 N CYS A 13 0.989 1.737 -23.859 1.00 16.66 N ATOM 178 CA CYS A 13 0.124 1.696 -25.020 1.00 16.66 C ATOM 179 C CYS A 13 -0.386 3.104 -25.345 1.00 16.66 C ATOM 180 O CYS A 13 -1.080 3.310 -26.340 1.00 16.66 O ATOM 181 CB CYS A 13 -1.055 0.747 -24.738 1.00 16.66 C ATOM 182 SG CYS A 13 -1.206 0.442 -22.928 1.00 16.66 S ATOM 0 H CYS A 13 0.507 1.556 -22.978 1.00 16.66 H new ATOM 0 HA CYS A 13 0.682 1.328 -25.881 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.980 1.180 -25.120 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.905 -0.197 -25.262 1.00 16.66 H new ATOM 0 HG CYS A 13 -1.867 -0.659 -22.727 1.00 16.66 H new ATOM 187 N LYS A 14 -0.018 4.066 -24.495 1.00 16.66 N ATOM 188 CA LYS A 14 -0.411 5.464 -24.682 1.00 16.66 C ATOM 189 C LYS A 14 -1.917 5.667 -24.499 1.00 16.66 C ATOM 190 O LYS A 14 -2.639 5.897 -25.467 1.00 16.66 O ATOM 191 CB LYS A 14 0.004 5.951 -26.074 1.00 25.00 C ATOM 192 CG LYS A 14 1.519 5.809 -26.231 1.00 25.00 C ATOM 193 CD LYS A 14 1.938 6.251 -27.636 1.00 25.00 C ATOM 194 CE LYS A 14 1.778 7.769 -27.780 1.00 25.00 C ATOM 195 NZ LYS A 14 2.657 8.255 -28.881 1.00 25.00 N ATOM 0 H LYS A 14 0.554 3.901 -23.667 1.00 16.66 H new ATOM 0 HA LYS A 14 0.103 6.047 -23.918 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.508 5.371 -26.842 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -0.291 6.991 -26.210 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.030 6.414 -25.482 1.00 25.00 H new ATOM 0 HG3 LYS A 14 1.816 4.774 -26.062 1.00 25.00 H new ATOM 0 HD2 LYS A 14 2.974 5.967 -27.821 1.00 25.00 H new ATOM 0 HD3 LYS A 14 1.330 5.741 -28.383 1.00 25.00 H new ATOM 0 HE2 LYS A 14 0.738 8.018 -27.992 1.00 25.00 H new ATOM 0 HE3 LYS A 14 2.040 8.264 -26.845 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 2.551 9.285 -28.981 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 3.648 8.029 -28.660 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 2.387 7.791 -29.772 1.00 25.00 H new ATOM 208 N THR A 15 -2.387 5.594 -23.249 1.00 25.00 N ATOM 209 CA THR A 15 -3.811 5.786 -22.966 1.00 25.00 C ATOM 210 C THR A 15 -4.022 6.454 -21.602 1.00 25.00 C ATOM 211 O THR A 15 -3.299 6.167 -20.647 1.00 25.00 O ATOM 212 CB THR A 15 -4.531 4.434 -22.981 1.00 50.00 C ATOM 213 OG1 THR A 15 -4.235 3.730 -21.783 1.00 50.00 O ATOM 214 CG2 THR A 15 -4.066 3.614 -24.185 1.00 50.00 C ATOM 0 H THR A 15 -1.811 5.406 -22.429 1.00 25.00 H new ATOM 0 HA THR A 15 -4.221 6.436 -23.738 1.00 25.00 H new ATOM 0 HB THR A 15 -5.606 4.597 -23.053 1.00 50.00 H new ATOM 0 HG1 THR A 15 -4.696 2.865 -21.789 1.00 50.00 H new ATOM 0 HG21 THR A 15 -4.581 2.653 -24.192 1.00 50.00 H new ATOM 0 HG22 THR A 15 -4.295 4.154 -25.104 1.00 50.00 H new ATOM 0 HG23 THR A 15 -2.991 3.449 -24.119 1.00 50.00 H new ATOM 222 N PRO A 16 -5.003 7.323 -21.490 1.00 50.00 N ATOM 223 CA PRO A 16 -5.323 8.031 -20.210 1.00 50.00 C ATOM 224 C PRO A 16 -6.004 7.099 -19.210 1.00 50.00 C ATOM 225 O PRO A 16 -6.397 5.987 -19.563 1.00 50.00 O ATOM 226 CB PRO A 16 -6.265 9.154 -20.646 1.00 50.00 C ATOM 227 CG PRO A 16 -6.937 8.635 -21.874 1.00 50.00 C ATOM 228 CD PRO A 16 -5.918 7.733 -22.574 1.00 50.00 C ATOM 0 HA PRO A 16 -4.432 8.397 -19.700 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -6.991 9.386 -19.866 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.716 10.072 -20.854 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.838 8.078 -21.618 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -7.243 9.454 -22.525 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.399 6.872 -23.038 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.388 8.266 -23.364 1.00 50.00 H new ATOM 236 N TYR A 17 -6.137 7.543 -17.960 1.00 25.00 N ATOM 237 CA TYR A 17 -6.766 6.704 -16.950 1.00 25.00 C ATOM 238 C TYR A 17 -8.219 6.483 -17.278 1.00 25.00 C ATOM 239 O TYR A 17 -8.976 7.426 -17.509 1.00 25.00 O ATOM 240 CB TYR A 17 -6.713 7.327 -15.553 1.00 25.00 C ATOM 241 CG TYR A 17 -6.952 6.281 -14.467 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.120 4.914 -14.772 1.00 25.00 C ATOM 243 CD2 TYR A 17 -6.986 6.687 -13.131 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.324 3.981 -13.747 1.00 25.00 C ATOM 245 CE2 TYR A 17 -7.185 5.746 -12.113 1.00 50.00 C ATOM 246 CZ TYR A 17 -7.354 4.397 -12.419 1.00 50.00 C ATOM 247 OH TYR A 17 -7.555 3.478 -11.410 1.00 50.00 O ATOM 0 H TYR A 17 -5.825 8.457 -17.631 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.208 5.768 -16.951 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.742 7.798 -15.400 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.464 8.113 -15.475 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.091 4.585 -15.800 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.858 7.730 -12.882 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.458 2.937 -13.988 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -7.208 6.068 -11.082 1.00 50.00 H new ATOM 0 HH TYR A 17 -7.547 3.936 -10.544 1.00 50.00 H new ATOM 257 N ASP A 18 -8.601 5.236 -17.258 1.00 25.00 N ATOM 258 CA ASP A 18 -9.969 4.866 -17.510 1.00 25.00 C ATOM 259 C ASP A 18 -10.358 3.743 -16.566 1.00 25.00 C ATOM 260 O ASP A 18 -9.761 2.667 -16.591 1.00 25.00 O ATOM 261 CB ASP A 18 -10.122 4.428 -18.959 1.00 50.00 C ATOM 262 CG ASP A 18 -10.125 5.643 -19.881 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.043 5.448 -21.082 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.211 6.749 -19.375 1.00 50.00 O ATOM 0 H ASP A 18 -7.978 4.451 -17.068 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.626 5.719 -17.338 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.307 3.758 -19.232 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.049 3.868 -19.081 1.00 50.00 H new ATOM 270 N GLU A 19 -11.354 3.994 -15.730 1.00 25.00 N ATOM 271 CA GLU A 19 -11.802 2.987 -14.782 1.00 25.00 C ATOM 272 C GLU A 19 -12.184 1.720 -15.534 1.00 25.00 C ATOM 273 O GLU A 19 -12.626 0.735 -14.945 1.00 25.00 O ATOM 274 CB GLU A 19 -12.998 3.512 -13.990 1.00 50.00 C ATOM 275 CG GLU A 19 -12.613 4.818 -13.294 1.00 50.00 C ATOM 276 CD GLU A 19 -11.532 4.557 -12.251 1.00 50.00 C ATOM 277 OE1 GLU A 19 -10.890 5.509 -11.840 1.00 50.00 O ATOM 278 OE2 GLU A 19 -11.364 3.408 -11.879 1.00 50.00 O ATOM 0 H GLU A 19 -11.863 4.877 -15.689 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.996 2.760 -14.085 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.845 3.678 -14.656 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.313 2.773 -13.253 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -12.254 5.539 -14.029 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -13.490 5.258 -12.818 1.00 50.00 H new ATOM 286 N SER A 20 -11.974 1.760 -16.846 1.00 50.00 N ATOM 287 CA SER A 20 -12.256 0.619 -17.707 1.00 50.00 C ATOM 288 C SER A 20 -10.967 -0.156 -17.893 1.00 50.00 C ATOM 289 O SER A 20 -10.964 -1.363 -18.136 1.00 50.00 O ATOM 290 CB SER A 20 -12.783 1.091 -19.062 1.00 50.00 C ATOM 291 OG SER A 20 -14.020 1.768 -18.876 1.00 50.00 O ATOM 0 H SER A 20 -11.608 2.575 -17.337 1.00 50.00 H new ATOM 0 HA SER A 20 -13.018 -0.013 -17.251 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.060 1.755 -19.535 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.918 0.240 -19.729 1.00 50.00 H new ATOM 0 HG SER A 20 -14.359 2.073 -19.743 1.00 50.00 H new ATOM 297 N LYS A 21 -9.873 0.573 -17.738 1.00 16.66 N ATOM 298 CA LYS A 21 -8.545 0.021 -17.842 1.00 16.66 C ATOM 299 C LYS A 21 -8.048 -0.230 -16.440 1.00 16.66 C ATOM 300 O LYS A 21 -8.140 0.650 -15.586 1.00 16.66 O ATOM 301 CB LYS A 21 -7.633 1.044 -18.521 1.00 16.66 C ATOM 302 CG LYS A 21 -7.005 0.453 -19.779 1.00 16.66 C ATOM 303 CD LYS A 21 -7.968 0.596 -20.971 1.00 25.00 C ATOM 304 CE LYS A 21 -7.168 0.667 -22.275 1.00 50.00 C ATOM 305 NZ LYS A 21 -6.069 -0.337 -22.242 1.00 50.00 N ATOM 0 H LYS A 21 -9.889 1.572 -17.535 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.550 -0.901 -18.423 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.206 1.935 -18.778 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -6.850 1.356 -17.830 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.066 0.960 -19.998 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.769 -0.599 -19.617 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.655 -0.250 -21.000 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.574 1.495 -20.856 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -7.822 0.477 -23.126 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -6.756 1.668 -22.407 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -5.977 -0.782 -23.178 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -5.176 0.134 -21.993 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -6.285 -1.065 -21.532 1.00 50.00 H new ATOM 318 N PHE A 22 -7.521 -1.406 -16.192 1.00 16.66 N ATOM 319 CA PHE A 22 -7.017 -1.695 -14.872 1.00 16.66 C ATOM 320 C PHE A 22 -5.520 -1.736 -14.892 1.00 16.66 C ATOM 321 O PHE A 22 -4.903 -2.245 -15.824 1.00 16.66 O ATOM 322 CB PHE A 22 -7.569 -2.973 -14.354 1.00 16.66 C ATOM 323 CG PHE A 22 -7.070 -4.061 -15.225 1.00 16.66 C ATOM 324 CD1 PHE A 22 -5.852 -4.665 -14.935 1.00 16.66 C ATOM 325 CD2 PHE A 22 -7.802 -4.434 -16.345 1.00 16.66 C ATOM 326 CE1 PHE A 22 -5.355 -5.651 -15.772 1.00 16.66 C ATOM 327 CE2 PHE A 22 -7.318 -5.425 -17.184 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.087 -6.039 -16.906 1.00 16.66 C ATOM 0 H PHE A 22 -7.431 -2.162 -16.870 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.339 -0.899 -14.201 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.257 -3.135 -13.322 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.659 -2.949 -14.357 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -5.295 -4.366 -14.059 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -8.745 -3.953 -16.561 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -4.407 -6.120 -15.553 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -7.888 -5.725 -18.051 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.704 -6.807 -17.562 1.00 16.66 H new ATOM 338 N TYR A 23 -4.955 -1.105 -13.898 1.00 16.66 N ATOM 339 CA TYR A 23 -3.525 -0.952 -13.822 1.00 16.66 C ATOM 340 C TYR A 23 -2.807 -1.724 -12.755 1.00 16.66 C ATOM 341 O TYR A 23 -3.365 -2.335 -11.843 1.00 16.66 O ATOM 342 CB TYR A 23 -3.258 0.503 -13.578 1.00 16.66 C ATOM 343 CG TYR A 23 -3.889 1.237 -14.697 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.239 1.547 -14.635 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.133 1.596 -15.797 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.833 2.224 -15.680 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.724 2.277 -16.839 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.079 2.598 -16.792 1.00 50.00 C ATOM 349 OH TYR A 23 -5.667 3.284 -17.834 1.00 50.00 O ATOM 0 H TYR A 23 -5.468 -0.685 -13.123 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.141 -1.351 -14.761 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.675 0.819 -12.622 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.187 0.700 -13.539 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.823 1.260 -13.773 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.084 1.344 -15.840 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.885 2.465 -15.637 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.134 2.563 -17.697 1.00 50.00 H new ATOM 0 HH TYR A 23 -4.997 3.466 -18.526 1.00 50.00 H new ATOM 359 N ILE A 24 -1.515 -1.586 -12.919 1.00 16.66 N ATOM 360 CA ILE A 24 -0.501 -2.149 -12.039 1.00 16.66 C ATOM 361 C ILE A 24 0.683 -1.181 -12.061 1.00 16.66 C ATOM 362 O ILE A 24 1.121 -0.775 -13.141 1.00 16.66 O ATOM 363 CB ILE A 24 -0.030 -3.543 -12.496 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.526 -3.468 -13.918 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.167 -4.576 -12.438 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.471 -2.780 -14.863 1.00 16.66 C ATOM 0 H ILE A 24 -1.117 -1.059 -13.697 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.919 -2.274 -11.040 1.00 16.66 H new ATOM 0 HB ILE A 24 0.754 -3.867 -11.811 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.468 -2.920 -13.916 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.743 -4.473 -14.281 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.795 -5.546 -12.768 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.533 -4.657 -11.415 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.981 -4.259 -13.090 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.051 -2.740 -15.868 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.403 -3.344 -14.882 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.667 -1.767 -14.511 1.00 16.66 H new ATOM 378 N GLY A 25 1.162 -0.769 -10.885 1.00 16.66 N ATOM 379 CA GLY A 25 2.251 0.200 -10.817 1.00 16.66 C ATOM 380 C GLY A 25 3.648 -0.421 -10.811 1.00 16.66 C ATOM 381 O GLY A 25 3.990 -1.227 -9.945 1.00 16.66 O ATOM 0 H GLY A 25 0.817 -1.088 -9.980 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.172 0.878 -11.667 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.130 0.802 -9.916 1.00 16.66 H new ATOM 385 N CYS A 26 4.469 0.038 -11.757 1.00 16.66 N ATOM 386 CA CYS A 26 5.856 -0.372 -11.860 1.00 16.66 C ATOM 387 C CYS A 26 6.500 -0.138 -10.491 1.00 16.66 C ATOM 388 O CYS A 26 6.670 1.006 -10.075 1.00 16.66 O ATOM 389 CB CYS A 26 6.513 0.524 -12.935 1.00 16.66 C ATOM 390 SG CYS A 26 7.826 -0.354 -13.900 1.00 16.66 S ATOM 0 H CYS A 26 4.182 0.707 -12.472 1.00 16.66 H new ATOM 0 HA CYS A 26 5.970 -1.420 -12.139 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.745 0.884 -13.620 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.947 1.401 -12.454 1.00 16.66 H new ATOM 395 N ASP A 27 6.833 -1.209 -9.781 1.00 16.66 N ATOM 396 CA ASP A 27 7.423 -1.062 -8.453 1.00 16.66 C ATOM 397 C ASP A 27 8.722 -0.305 -8.561 1.00 16.66 C ATOM 398 O ASP A 27 9.062 0.514 -7.709 1.00 16.66 O ATOM 399 CB ASP A 27 7.675 -2.428 -7.817 1.00 25.00 C ATOM 400 CG ASP A 27 8.176 -2.253 -6.388 1.00 25.00 C ATOM 401 OD1 ASP A 27 8.196 -1.125 -5.923 1.00 25.00 O ATOM 402 OD2 ASP A 27 8.535 -3.247 -5.779 1.00 25.00 O ATOM 0 H ASP A 27 6.709 -2.172 -10.093 1.00 16.66 H new ATOM 0 HA ASP A 27 6.726 -0.511 -7.821 1.00 16.66 H new ATOM 0 HB2 ASP A 27 6.756 -3.015 -7.820 1.00 25.00 H new ATOM 0 HB3 ASP A 27 8.409 -2.982 -8.403 1.00 25.00 H new ATOM 408 N ARG A 28 9.440 -0.594 -9.627 1.00 16.66 N ATOM 409 CA ARG A 28 10.708 0.046 -9.875 1.00 16.66 C ATOM 410 C ARG A 28 10.538 1.207 -10.852 1.00 16.66 C ATOM 411 O ARG A 28 11.180 2.246 -10.698 1.00 16.66 O ATOM 412 CB ARG A 28 11.692 -0.994 -10.419 1.00 16.66 C ATOM 413 CG ARG A 28 12.770 -0.320 -11.266 1.00 16.66 C ATOM 414 CD ARG A 28 13.592 0.641 -10.403 1.00 50.00 C ATOM 415 NE ARG A 28 15.016 0.356 -10.548 1.00 50.00 N ATOM 416 CZ ARG A 28 15.871 0.589 -9.556 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.446 1.087 -8.427 1.00 50.00 N ATOM 418 NH2 ARG A 28 17.139 0.320 -9.712 1.00 50.00 N ATOM 0 H ARG A 28 9.162 -1.272 -10.337 1.00 16.66 H new ATOM 0 HA ARG A 28 11.102 0.456 -8.945 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.155 -1.533 -9.592 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.157 -1.730 -11.019 1.00 16.66 H new ATOM 0 HG2 ARG A 28 13.422 -1.074 -11.706 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.309 0.223 -12.091 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.388 1.671 -10.697 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.299 0.544 -9.358 1.00 50.00 H new ATOM 0 HE ARG A 28 15.362 -0.029 -11.427 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.456 1.299 -8.304 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.104 1.265 -7.668 1.00 50.00 H new ATOM 0 HH21 ARG A 28 17.473 -0.068 -10.594 1.00 50.00 H new ATOM 0 HH22 ARG A 28 17.795 0.498 -8.952 1.00 50.00 H new ATOM 431 N CYS A 29 9.680 1.041 -11.863 1.00 16.66 N ATOM 432 CA CYS A 29 9.484 2.100 -12.827 1.00 16.66 C ATOM 433 C CYS A 29 8.584 3.196 -12.242 1.00 16.66 C ATOM 434 O CYS A 29 8.707 4.364 -12.604 1.00 16.66 O ATOM 435 CB CYS A 29 8.890 1.538 -14.124 1.00 16.66 C ATOM 436 SG CYS A 29 8.492 -0.285 -13.978 1.00 16.66 S ATOM 0 H CYS A 29 9.127 0.199 -12.024 1.00 16.66 H new ATOM 0 HA CYS A 29 10.452 2.544 -13.061 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.984 2.088 -14.376 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.594 1.691 -14.942 1.00 16.66 H new ATOM 0 HG CYS A 29 8.214 -0.764 -15.154 1.00 16.66 H new ATOM 441 N GLN A 30 7.705 2.803 -11.319 1.00 16.66 N ATOM 442 CA GLN A 30 6.798 3.739 -10.652 1.00 16.66 C ATOM 443 C GLN A 30 5.624 4.183 -11.545 1.00 16.66 C ATOM 444 O GLN A 30 5.017 5.220 -11.281 1.00 16.66 O ATOM 445 CB GLN A 30 7.605 4.962 -10.156 1.00 16.66 C ATOM 446 CG GLN A 30 7.390 6.194 -11.056 1.00 16.66 C ATOM 447 CD GLN A 30 8.587 7.134 -10.946 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.773 7.787 -9.918 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.413 7.243 -11.950 1.00 16.66 N ATOM 0 H GLN A 30 7.602 1.835 -11.014 1.00 16.66 H new ATOM 0 HA GLN A 30 6.349 3.219 -9.806 1.00 16.66 H new ATOM 0 HB2 GLN A 30 7.310 5.202 -9.135 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.665 4.711 -10.130 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.257 5.880 -12.091 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.479 6.715 -10.762 1.00 16.66 H new ATOM 0 HE21 GLN A 30 9.257 6.701 -12.800 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.215 7.870 -11.885 1.00 16.66 H new ATOM 458 N ASN A 31 5.279 3.412 -12.590 1.00 16.66 N ATOM 459 CA ASN A 31 4.167 3.799 -13.446 1.00 16.66 C ATOM 460 C ASN A 31 3.251 2.635 -13.760 1.00 16.66 C ATOM 461 O ASN A 31 3.502 1.502 -13.355 1.00 16.66 O ATOM 462 CB ASN A 31 4.637 4.480 -14.700 1.00 16.66 C ATOM 463 CG ASN A 31 5.538 3.564 -15.512 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.166 2.432 -15.802 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.711 3.989 -15.898 1.00 50.00 N ATOM 0 H ASN A 31 5.745 2.543 -12.850 1.00 16.66 H new ATOM 0 HA ASN A 31 3.580 4.523 -12.881 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.777 4.777 -15.301 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.176 5.392 -14.443 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.321 3.379 -16.442 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.017 4.931 -15.655 1.00 50.00 H new ATOM 472 N TRP A 32 2.134 2.955 -14.397 1.00 16.66 N ATOM 473 CA TRP A 32 1.103 1.963 -14.659 1.00 16.66 C ATOM 474 C TRP A 32 0.781 1.694 -16.115 1.00 16.66 C ATOM 475 O TRP A 32 0.772 2.601 -16.946 1.00 16.66 O ATOM 476 CB TRP A 32 -0.165 2.521 -14.087 1.00 16.66 C ATOM 477 CG TRP A 32 0.233 3.799 -13.564 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.380 4.937 -14.247 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.686 4.022 -12.272 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.853 5.898 -13.382 1.00 16.66 N ATOM 481 CE2 TRP A 32 1.072 5.357 -12.136 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.769 3.173 -11.205 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.547 5.827 -10.937 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.239 3.622 -10.020 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.635 4.943 -9.867 1.00 16.66 C ATOM 0 H TRP A 32 1.919 3.891 -14.741 1.00 16.66 H new ATOM 0 HA TRP A 32 1.475 1.030 -14.235 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.938 2.623 -14.849 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.570 1.877 -13.306 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.165 5.079 -15.296 1.00 16.66 H new ATOM 0 HE1 TRP A 32 1.018 6.874 -13.630 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.459 2.144 -11.308 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.845 6.859 -10.827 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.307 2.944 -9.182 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.012 5.285 -8.915 1.00 16.66 H new ATOM 496 N TYR A 33 0.385 0.461 -16.373 1.00 16.66 N ATOM 497 CA TYR A 33 -0.099 0.092 -17.694 1.00 16.66 C ATOM 498 C TYR A 33 -1.326 -0.768 -17.526 1.00 16.66 C ATOM 499 O TYR A 33 -1.535 -1.342 -16.452 1.00 16.66 O ATOM 500 CB TYR A 33 0.944 -0.690 -18.482 1.00 16.66 C ATOM 501 CG TYR A 33 2.274 -0.412 -17.890 1.00 16.66 C ATOM 502 CD1 TYR A 33 3.016 0.688 -18.313 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.749 -1.249 -16.899 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.250 0.947 -17.737 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.972 -0.998 -16.316 1.00 16.66 C ATOM 506 CZ TYR A 33 4.739 0.105 -16.733 1.00 50.00 C ATOM 507 OH TYR A 33 5.962 0.366 -16.154 1.00 50.00 O ATOM 0 H TYR A 33 0.388 -0.298 -15.692 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.323 1.005 -18.246 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.727 -1.758 -18.445 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.926 -0.397 -19.532 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.632 1.336 -19.086 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.163 -2.099 -16.582 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.832 1.796 -18.063 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.342 -1.649 -15.538 1.00 16.66 H new ATOM 0 HH TYR A 33 6.108 1.335 -16.120 1.00 50.00 H new ATOM 517 N HIS A 34 -2.125 -0.904 -18.576 1.00 16.66 N ATOM 518 CA HIS A 34 -3.260 -1.769 -18.472 1.00 16.66 C ATOM 519 C HIS A 34 -2.744 -3.170 -18.733 1.00 16.66 C ATOM 520 O HIS A 34 -1.805 -3.374 -19.507 1.00 16.66 O ATOM 521 CB HIS A 34 -4.420 -1.327 -19.377 1.00 16.66 C ATOM 522 CG HIS A 34 -4.271 -1.724 -20.824 1.00 16.66 C ATOM 523 ND1 HIS A 34 -3.403 -1.083 -21.706 1.00 16.66 N ATOM 524 CD2 HIS A 34 -4.970 -2.625 -21.582 1.00 16.66 C ATOM 525 CE1 HIS A 34 -3.622 -1.601 -22.931 1.00 16.66 C ATOM 526 NE2 HIS A 34 -4.563 -2.546 -22.909 1.00 16.66 N ATOM 0 H HIS A 34 -2.004 -0.438 -19.475 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.710 -1.731 -17.480 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -5.347 -1.751 -18.991 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -4.517 -0.243 -19.319 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -2.727 -0.357 -21.469 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -5.726 -3.298 -21.205 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -3.099 -1.289 -23.823 1.00 16.66 H new ATOM 534 N GLY A 35 -3.263 -4.117 -18.002 1.00 16.66 N ATOM 535 CA GLY A 35 -2.742 -5.461 -18.086 1.00 16.66 C ATOM 536 C GLY A 35 -2.394 -5.895 -19.504 1.00 16.66 C ATOM 537 O GLY A 35 -1.297 -6.400 -19.741 1.00 16.66 O ATOM 0 H GLY A 35 -4.036 -3.991 -17.348 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.850 -5.535 -17.464 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.477 -6.153 -17.674 1.00 16.66 H new ATOM 541 N ARG A 36 -3.300 -5.710 -20.446 1.00 16.66 N ATOM 542 CA ARG A 36 -3.009 -6.111 -21.815 1.00 16.66 C ATOM 543 C ARG A 36 -2.046 -5.130 -22.430 1.00 16.66 C ATOM 544 O ARG A 36 -1.362 -5.436 -23.406 1.00 16.66 O ATOM 545 CB ARG A 36 -4.289 -6.206 -22.659 1.00 16.66 C ATOM 546 CG ARG A 36 -5.519 -6.278 -21.748 1.00 16.66 C ATOM 547 CD ARG A 36 -5.299 -7.306 -20.633 1.00 50.00 C ATOM 548 NE ARG A 36 -6.477 -8.157 -20.491 1.00 50.00 N ATOM 549 CZ ARG A 36 -7.696 -7.638 -20.370 1.00 50.00 C ATOM 550 NH1 ARG A 36 -7.859 -6.342 -20.363 1.00 50.00 N ATOM 551 NH2 ARG A 36 -8.731 -8.424 -20.253 1.00 50.00 N ATOM 0 H ARG A 36 -4.221 -5.296 -20.298 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.558 -7.103 -21.795 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -4.365 -5.340 -23.317 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.248 -7.089 -23.297 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -5.716 -5.298 -21.314 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -6.398 -6.549 -22.333 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -4.425 -7.917 -20.859 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -5.095 -6.795 -19.692 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.363 -9.171 -20.484 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -7.051 -5.726 -20.450 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -8.794 -5.946 -20.270 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -8.605 -9.436 -20.254 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -9.666 -8.026 -20.160 1.00 50.00 H new ATOM 564 N CYS A 37 -1.989 -3.954 -21.845 1.00 16.66 N ATOM 565 CA CYS A 37 -1.095 -2.943 -22.336 1.00 16.66 C ATOM 566 C CYS A 37 0.294 -3.540 -22.465 1.00 16.66 C ATOM 567 O CYS A 37 1.084 -3.141 -23.321 1.00 16.66 O ATOM 568 CB CYS A 37 -1.077 -1.760 -21.371 1.00 16.66 C ATOM 569 SG CYS A 37 -1.189 -0.180 -22.295 1.00 16.66 S ATOM 0 H CYS A 37 -2.548 -3.681 -21.036 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.429 -2.589 -23.311 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -1.910 -1.840 -20.672 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.162 -1.779 -20.780 1.00 16.66 H new ATOM 0 HG CYS A 37 -2.434 0.183 -22.385 1.00 16.66 H new ATOM 574 N VAL A 38 0.573 -4.509 -21.604 1.00 16.66 N ATOM 575 CA VAL A 38 1.864 -5.181 -21.614 1.00 16.66 C ATOM 576 C VAL A 38 1.691 -6.688 -21.764 1.00 16.66 C ATOM 577 O VAL A 38 2.633 -7.457 -21.572 1.00 16.66 O ATOM 578 CB VAL A 38 2.615 -4.828 -20.339 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.493 -3.330 -20.140 1.00 16.66 C ATOM 580 CG2 VAL A 38 2.004 -5.527 -19.126 1.00 16.66 C ATOM 0 H VAL A 38 -0.075 -4.846 -20.892 1.00 16.66 H new ATOM 0 HA VAL A 38 2.446 -4.842 -22.471 1.00 16.66 H new ATOM 0 HB VAL A 38 3.653 -5.146 -20.432 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.021 -3.039 -19.232 1.00 16.66 H new ATOM 0 HG12 VAL A 38 2.929 -2.813 -20.995 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.441 -3.059 -20.050 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.562 -5.255 -18.230 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.965 -5.218 -19.014 1.00 16.66 H new ATOM 0 HG23 VAL A 38 2.049 -6.607 -19.268 1.00 16.66 H new ATOM 590 N GLY A 39 0.484 -7.093 -22.139 1.00 16.66 N ATOM 591 CA GLY A 39 0.187 -8.507 -22.353 1.00 16.66 C ATOM 592 C GLY A 39 0.238 -9.302 -21.061 1.00 16.66 C ATOM 593 O GLY A 39 0.825 -10.383 -21.012 1.00 16.66 O ATOM 0 H GLY A 39 -0.304 -6.466 -22.301 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.802 -8.606 -22.800 1.00 16.66 H new ATOM 0 HA3 GLY A 39 0.901 -8.924 -23.063 1.00 16.66 H new ATOM 597 N ILE A 40 -0.375 -8.768 -20.015 1.00 16.66 N ATOM 598 CA ILE A 40 -0.383 -9.445 -18.726 1.00 16.66 C ATOM 599 C ILE A 40 -1.764 -10.018 -18.422 1.00 16.66 C ATOM 600 O ILE A 40 -2.747 -9.685 -19.084 1.00 16.66 O ATOM 601 CB ILE A 40 0.035 -8.462 -17.623 1.00 16.66 C ATOM 602 CG1 ILE A 40 1.085 -9.130 -16.728 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.183 -8.051 -16.789 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.193 -8.369 -15.412 1.00 16.66 C ATOM 0 H ILE A 40 -0.869 -7.876 -20.032 1.00 16.66 H new ATOM 0 HA ILE A 40 0.327 -10.271 -18.763 1.00 16.66 H new ATOM 0 HB ILE A 40 0.459 -7.566 -18.077 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.809 -10.167 -16.538 1.00 16.66 H new ATOM 0 HG13 ILE A 40 2.051 -9.144 -17.232 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.873 -7.354 -16.011 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.920 -7.571 -17.433 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.624 -8.935 -16.329 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.940 -8.845 -14.777 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.489 -7.339 -15.611 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.228 -8.378 -14.906 1.00 16.66 H new ATOM 616 N LEU A 41 -1.829 -10.869 -17.404 1.00 16.66 N ATOM 617 CA LEU A 41 -3.094 -11.467 -17.007 1.00 16.66 C ATOM 618 C LEU A 41 -4.079 -10.389 -16.577 1.00 16.66 C ATOM 619 O LEU A 41 -3.707 -9.238 -16.347 1.00 16.66 O ATOM 620 CB LEU A 41 -2.910 -12.491 -15.887 1.00 25.00 C ATOM 621 CG LEU A 41 -2.250 -13.758 -16.443 1.00 25.00 C ATOM 622 CD1 LEU A 41 -0.798 -13.460 -16.833 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.275 -14.852 -15.373 1.00 50.00 C ATOM 0 H LEU A 41 -1.027 -11.157 -16.844 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.495 -11.992 -17.874 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.294 -12.068 -15.093 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.875 -12.737 -15.445 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.797 -14.092 -17.325 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.334 -14.364 -17.227 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.778 -12.680 -17.595 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.247 -13.123 -15.955 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.806 -15.755 -15.765 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -1.729 -14.513 -14.493 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -3.307 -15.069 -15.098 1.00 50.00 H new ATOM 635 N GLN A 42 -5.337 -10.768 -16.497 1.00 16.66 N ATOM 636 CA GLN A 42 -6.392 -9.838 -16.120 1.00 16.66 C ATOM 637 C GLN A 42 -6.389 -9.625 -14.616 1.00 16.66 C ATOM 638 O GLN A 42 -6.284 -8.497 -14.132 1.00 16.66 O ATOM 639 CB GLN A 42 -7.734 -10.413 -16.584 1.00 16.66 C ATOM 640 CG GLN A 42 -8.890 -9.907 -15.708 1.00 16.66 C ATOM 641 CD GLN A 42 -10.018 -10.932 -15.720 1.00 25.00 C ATOM 642 OE1 GLN A 42 -9.717 -12.202 -15.651 1.00 25.00 O flip ATOM 643 NE2 GLN A 42 -11.192 -10.571 -15.793 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.660 -11.717 -16.688 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.227 -8.871 -16.594 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.912 -10.134 -17.622 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.697 -11.502 -16.549 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.543 -9.743 -14.688 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.251 -8.948 -16.080 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.418 -9.578 -15.846 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.939 -11.265 -15.800 1.00 25.00 H new ATOM 652 N SER A 43 -6.494 -10.722 -13.888 1.00 16.66 N ATOM 653 CA SER A 43 -6.491 -10.668 -12.439 1.00 16.66 C ATOM 654 C SER A 43 -5.110 -10.274 -11.958 1.00 16.66 C ATOM 655 O SER A 43 -4.925 -9.901 -10.802 1.00 16.66 O ATOM 656 CB SER A 43 -6.876 -12.028 -11.860 1.00 50.00 C ATOM 657 OG SER A 43 -8.240 -12.295 -12.151 1.00 50.00 O ATOM 0 H SER A 43 -6.582 -11.661 -14.277 1.00 16.66 H new ATOM 0 HA SER A 43 -7.219 -9.929 -12.104 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.243 -12.808 -12.283 1.00 50.00 H new ATOM 0 HB3 SER A 43 -6.714 -12.036 -10.782 1.00 50.00 H new ATOM 0 HG SER A 43 -8.488 -13.168 -11.782 1.00 50.00 H new ATOM 663 N GLU A 44 -4.138 -10.384 -12.863 1.00 16.66 N ATOM 664 CA GLU A 44 -2.754 -10.075 -12.534 1.00 16.66 C ATOM 665 C GLU A 44 -2.665 -8.828 -11.692 1.00 16.66 C ATOM 666 O GLU A 44 -1.668 -8.603 -11.025 1.00 16.66 O ATOM 667 CB GLU A 44 -1.930 -9.883 -13.806 1.00 16.66 C ATOM 668 CG GLU A 44 -0.668 -10.758 -13.745 1.00 16.66 C ATOM 669 CD GLU A 44 0.356 -10.142 -12.800 1.00 25.00 C ATOM 670 OE1 GLU A 44 0.213 -8.972 -12.483 1.00 50.00 O ATOM 671 OE2 GLU A 44 1.269 -10.849 -12.407 1.00 50.00 O ATOM 0 H GLU A 44 -4.287 -10.684 -13.826 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.354 -10.915 -11.967 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.526 -10.148 -14.680 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.652 -8.835 -13.916 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.928 -11.761 -13.407 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.239 -10.859 -14.742 1.00 16.66 H new ATOM 679 N ALA A 45 -3.698 -8.019 -11.733 1.00 16.66 N ATOM 680 CA ALA A 45 -3.703 -6.801 -10.960 1.00 16.66 C ATOM 681 C ALA A 45 -3.893 -7.099 -9.468 1.00 16.66 C ATOM 682 O ALA A 45 -3.177 -6.560 -8.627 1.00 16.66 O ATOM 683 CB ALA A 45 -4.820 -5.890 -11.476 1.00 25.00 C ATOM 0 H ALA A 45 -4.538 -8.181 -12.288 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.742 -6.299 -11.073 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.832 -4.966 -10.898 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.644 -5.658 -12.527 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.780 -6.396 -11.371 1.00 25.00 H new ATOM 689 N GLU A 46 -4.878 -7.941 -9.141 1.00 16.66 N ATOM 690 CA GLU A 46 -5.161 -8.265 -7.737 1.00 16.66 C ATOM 691 C GLU A 46 -4.357 -9.447 -7.189 1.00 16.66 C ATOM 692 O GLU A 46 -3.906 -9.411 -6.043 1.00 16.66 O ATOM 693 CB GLU A 46 -6.659 -8.535 -7.562 1.00 25.00 C ATOM 694 CG GLU A 46 -7.024 -9.879 -8.200 1.00 25.00 C ATOM 695 CD GLU A 46 -8.538 -10.070 -8.175 1.00 25.00 C ATOM 696 OE1 GLU A 46 -9.001 -11.044 -8.744 1.00 50.00 O ATOM 697 OE2 GLU A 46 -9.210 -9.238 -7.587 1.00 50.00 O ATOM 0 H GLU A 46 -5.485 -8.405 -9.817 1.00 16.66 H new ATOM 0 HA GLU A 46 -4.850 -7.395 -7.158 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -6.914 -8.544 -6.502 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -7.238 -7.735 -8.023 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -6.661 -9.915 -9.227 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -6.537 -10.692 -7.661 1.00 25.00 H new ATOM 705 N LEU A 47 -4.209 -10.500 -7.976 1.00 16.66 N ATOM 706 CA LEU A 47 -3.493 -11.692 -7.515 1.00 16.66 C ATOM 707 C LEU A 47 -2.086 -11.365 -7.046 1.00 16.66 C ATOM 708 O LEU A 47 -1.521 -12.078 -6.218 1.00 16.66 O ATOM 709 CB LEU A 47 -3.438 -12.735 -8.631 1.00 16.66 C ATOM 710 CG LEU A 47 -3.035 -12.049 -9.940 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.545 -11.675 -9.907 1.00 16.66 C ATOM 712 CD2 LEU A 47 -3.329 -12.973 -11.133 1.00 16.66 C ATOM 0 H LEU A 47 -4.569 -10.560 -8.929 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.041 -12.093 -6.663 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -2.721 -13.517 -8.380 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.409 -13.217 -8.743 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.619 -11.136 -10.053 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.271 -11.188 -10.843 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.359 -10.994 -9.076 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -0.946 -12.577 -9.778 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.039 -12.476 -12.059 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -2.763 -13.898 -11.025 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -4.394 -13.201 -11.162 1.00 16.66 H new ATOM 724 N ILE A 48 -1.520 -10.292 -7.567 1.00 16.66 N ATOM 725 CA ILE A 48 -0.177 -9.901 -7.176 1.00 16.66 C ATOM 726 C ILE A 48 -0.236 -9.053 -5.928 1.00 16.66 C ATOM 727 O ILE A 48 -1.310 -8.684 -5.453 1.00 16.66 O ATOM 728 CB ILE A 48 0.522 -9.100 -8.275 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.464 -8.105 -8.870 1.00 25.00 C ATOM 730 CG2 ILE A 48 1.049 -10.019 -9.380 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.557 -6.878 -7.993 1.00 25.00 C ATOM 0 H ILE A 48 -1.962 -9.682 -8.254 1.00 16.66 H new ATOM 0 HA ILE A 48 0.390 -10.814 -6.995 1.00 16.66 H new ATOM 0 HB ILE A 48 1.370 -8.575 -7.836 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.146 -7.821 -9.873 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.446 -8.568 -8.966 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.541 -9.421 -10.147 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.764 -10.725 -8.956 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.218 -10.567 -9.825 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.265 -6.173 -8.428 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.897 -7.167 -6.998 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.424 -6.408 -7.919 1.00 25.00 H new ATOM 743 N ASP A 49 0.930 -8.777 -5.395 1.00 25.00 N ATOM 744 CA ASP A 49 1.039 -7.999 -4.186 1.00 25.00 C ATOM 745 C ASP A 49 2.440 -7.419 -4.082 1.00 25.00 C ATOM 746 O ASP A 49 2.841 -6.867 -3.059 1.00 25.00 O ATOM 747 CB ASP A 49 0.741 -8.929 -3.031 1.00 25.00 C ATOM 748 CG ASP A 49 0.845 -8.186 -1.703 1.00 25.00 C ATOM 749 OD1 ASP A 49 0.862 -8.847 -0.677 1.00 50.00 O ATOM 750 OD2 ASP A 49 0.903 -6.968 -1.730 1.00 50.00 O ATOM 0 H ASP A 49 1.822 -9.083 -5.783 1.00 25.00 H new ATOM 0 HA ASP A 49 0.338 -7.164 -4.179 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.259 -9.347 -3.143 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.439 -9.766 -3.041 1.00 25.00 H new ATOM 756 N GLU A 50 3.159 -7.548 -5.184 1.00 16.66 N ATOM 757 CA GLU A 50 4.507 -7.050 -5.313 1.00 16.66 C ATOM 758 C GLU A 50 4.773 -6.907 -6.796 1.00 16.66 C ATOM 759 O GLU A 50 5.843 -7.253 -7.299 1.00 16.66 O ATOM 760 CB GLU A 50 5.505 -8.023 -4.678 1.00 50.00 C ATOM 761 CG GLU A 50 5.364 -9.402 -5.324 1.00 50.00 C ATOM 762 CD GLU A 50 6.251 -10.409 -4.601 1.00 50.00 C ATOM 763 OE1 GLU A 50 6.172 -11.582 -4.927 1.00 50.00 O ATOM 764 OE2 GLU A 50 6.999 -9.992 -3.730 1.00 50.00 O ATOM 0 H GLU A 50 2.812 -8.010 -6.025 1.00 16.66 H new ATOM 0 HA GLU A 50 4.622 -6.095 -4.800 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.522 -7.652 -4.808 1.00 50.00 H new ATOM 0 HB3 GLU A 50 5.326 -8.094 -3.605 1.00 50.00 H new ATOM 0 HG2 GLU A 50 4.324 -9.727 -5.285 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.642 -9.350 -6.377 1.00 50.00 H new ATOM 772 N TYR A 51 3.751 -6.415 -7.494 1.00 16.66 N ATOM 773 CA TYR A 51 3.823 -6.248 -8.925 1.00 16.66 C ATOM 774 C TYR A 51 4.840 -5.210 -9.310 1.00 16.66 C ATOM 775 O TYR A 51 5.011 -4.188 -8.649 1.00 16.66 O ATOM 776 CB TYR A 51 2.477 -5.814 -9.492 1.00 16.66 C ATOM 777 CG TYR A 51 2.699 -5.379 -10.920 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.117 -4.070 -11.187 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.529 -6.287 -11.968 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.356 -3.665 -12.502 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.769 -5.882 -13.285 1.00 16.66 C ATOM 782 CZ TYR A 51 3.180 -4.574 -13.553 1.00 16.66 C ATOM 783 OH TYR A 51 3.406 -4.180 -14.856 1.00 16.66 O ATOM 0 H TYR A 51 2.864 -6.127 -7.080 1.00 16.66 H new ATOM 0 HA TYR A 51 4.112 -7.216 -9.335 1.00 16.66 H new ATOM 0 HB2 TYR A 51 1.761 -6.635 -9.449 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.060 -4.997 -8.904 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.255 -3.372 -10.375 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.213 -7.299 -11.762 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.676 -2.654 -12.708 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.636 -6.582 -14.097 1.00 16.66 H new ATOM 0 HH TYR A 51 3.238 -4.934 -15.459 1.00 16.66 H new ATOM 793 N VAL A 52 5.464 -5.483 -10.430 1.00 16.66 N ATOM 794 CA VAL A 52 6.438 -4.584 -11.001 1.00 16.66 C ATOM 795 C VAL A 52 6.152 -4.445 -12.474 1.00 16.66 C ATOM 796 O VAL A 52 5.482 -5.290 -13.065 1.00 16.66 O ATOM 797 CB VAL A 52 7.861 -5.073 -10.794 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.814 -3.928 -11.175 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.053 -5.485 -9.322 1.00 50.00 C ATOM 0 H VAL A 52 5.311 -6.334 -10.971 1.00 16.66 H new ATOM 0 HA VAL A 52 6.356 -3.621 -10.498 1.00 16.66 H new ATOM 0 HB VAL A 52 8.071 -5.943 -11.416 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.846 -4.252 -11.036 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.657 -3.656 -12.219 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.616 -3.064 -10.541 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.074 -5.836 -9.173 1.00 50.00 H new ATOM 0 HG22 VAL A 52 7.866 -4.627 -8.677 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.355 -6.284 -9.074 1.00 50.00 H new ATOM 809 N CYS A 53 6.645 -3.383 -13.066 1.00 16.66 N ATOM 810 CA CYS A 53 6.419 -3.149 -14.442 1.00 16.66 C ATOM 811 C CYS A 53 7.377 -3.942 -15.261 1.00 16.66 C ATOM 812 O CYS A 53 8.430 -4.367 -14.788 1.00 16.66 O ATOM 813 CB CYS A 53 6.560 -1.673 -14.770 1.00 16.66 C ATOM 814 SG CYS A 53 8.117 -0.950 -14.060 1.00 16.66 S ATOM 0 H CYS A 53 7.207 -2.672 -12.598 1.00 16.66 H new ATOM 0 HA CYS A 53 5.401 -3.460 -14.677 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.559 -1.540 -15.852 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.698 -1.131 -14.381 1.00 16.66 H new ATOM 0 HG CYS A 53 8.818 -0.409 -15.012 1.00 16.66 H new ATOM 819 N PRO A 54 7.034 -4.146 -16.475 1.00 16.66 N ATOM 820 CA PRO A 54 7.871 -4.905 -17.398 1.00 16.66 C ATOM 821 C PRO A 54 8.961 -4.013 -17.960 1.00 16.66 C ATOM 822 O PRO A 54 10.036 -4.476 -18.342 1.00 16.66 O ATOM 823 CB PRO A 54 6.854 -5.330 -18.419 1.00 16.66 C ATOM 824 CG PRO A 54 5.950 -4.168 -18.549 1.00 16.66 C ATOM 825 CD PRO A 54 5.796 -3.662 -17.130 1.00 16.66 C ATOM 0 HA PRO A 54 8.414 -5.748 -16.972 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.326 -5.574 -19.371 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.313 -6.219 -18.094 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.373 -3.404 -19.201 1.00 16.66 H new ATOM 0 HG3 PRO A 54 4.989 -4.456 -18.977 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.717 -2.575 -17.094 1.00 16.66 H new ATOM 0 HD3 PRO A 54 4.902 -4.063 -16.652 1.00 16.66 H new ATOM 833 N GLN A 55 8.683 -2.715 -17.946 1.00 16.66 N ATOM 834 CA GLN A 55 9.654 -1.736 -18.391 1.00 16.66 C ATOM 835 C GLN A 55 10.754 -1.683 -17.347 1.00 16.66 C ATOM 836 O GLN A 55 11.935 -1.541 -17.662 1.00 16.66 O ATOM 837 CB GLN A 55 8.998 -0.359 -18.546 1.00 16.66 C ATOM 838 CG GLN A 55 9.810 0.492 -19.525 1.00 16.66 C ATOM 839 CD GLN A 55 11.272 0.533 -19.094 1.00 50.00 C ATOM 840 OE1 GLN A 55 11.570 0.789 -17.927 1.00 50.00 O ATOM 841 NE2 GLN A 55 12.208 0.294 -19.972 1.00 50.00 N ATOM 0 H GLN A 55 7.796 -2.322 -17.632 1.00 16.66 H new ATOM 0 HA GLN A 55 10.060 -2.016 -19.363 1.00 16.66 H new ATOM 0 HB2 GLN A 55 7.976 -0.471 -18.908 1.00 16.66 H new ATOM 0 HB3 GLN A 55 8.941 0.138 -17.578 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.730 0.079 -20.531 1.00 16.66 H new ATOM 0 HG3 GLN A 55 9.405 1.503 -19.563 1.00 16.66 H new ATOM 0 HE21 GLN A 55 11.959 0.082 -20.938 1.00 50.00 H new ATOM 0 HE22 GLN A 55 13.188 0.319 -19.692 1.00 50.00 H new ATOM 850 N CYS A 56 10.337 -1.834 -16.089 1.00 16.66 N ATOM 851 CA CYS A 56 11.270 -1.840 -14.977 1.00 16.66 C ATOM 852 C CYS A 56 11.983 -3.186 -14.922 1.00 16.66 C ATOM 853 O CYS A 56 13.155 -3.268 -14.559 1.00 16.66 O ATOM 854 CB CYS A 56 10.540 -1.604 -13.644 1.00 16.66 C ATOM 855 SG CYS A 56 8.829 -0.966 -13.907 1.00 16.66 S ATOM 0 H CYS A 56 9.360 -1.953 -15.822 1.00 16.66 H new ATOM 0 HA CYS A 56 11.990 -1.036 -15.129 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.498 -2.537 -13.082 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.105 -0.893 -13.041 1.00 16.66 H new ATOM 0 HG CYS A 56 8.407 -0.395 -12.818 1.00 16.66 H new ATOM 860 N GLN A 57 11.252 -4.241 -15.274 1.00 16.66 N ATOM 861 CA GLN A 57 11.808 -5.587 -15.252 1.00 16.66 C ATOM 862 C GLN A 57 13.056 -5.674 -16.125 1.00 16.66 C ATOM 863 O GLN A 57 14.032 -6.327 -15.759 1.00 16.66 O ATOM 864 CB GLN A 57 10.762 -6.587 -15.748 1.00 25.00 C ATOM 865 CG GLN A 57 11.237 -8.008 -15.450 1.00 25.00 C ATOM 866 CD GLN A 57 10.298 -9.019 -16.098 1.00 50.00 C ATOM 867 OE1 GLN A 57 10.036 -8.944 -17.298 1.00 50.00 O ATOM 868 NE2 GLN A 57 9.771 -9.966 -15.371 1.00 50.00 N ATOM 0 H GLN A 57 10.279 -4.188 -15.576 1.00 16.66 H new ATOM 0 HA GLN A 57 12.087 -5.827 -14.226 1.00 16.66 H new ATOM 0 HB2 GLN A 57 9.805 -6.402 -15.260 1.00 25.00 H new ATOM 0 HB3 GLN A 57 10.603 -6.462 -16.819 1.00 25.00 H new ATOM 0 HG2 GLN A 57 12.250 -8.148 -15.826 1.00 25.00 H new ATOM 0 HG3 GLN A 57 11.272 -8.170 -14.373 1.00 25.00 H new ATOM 0 HE21 GLN A 57 9.989 -10.027 -14.376 1.00 50.00 H new ATOM 0 HE22 GLN A 57 9.141 -10.645 -15.797 1.00 50.00 H new ATOM 877 N SER A 58 13.027 -5.013 -17.279 1.00 25.00 N ATOM 878 CA SER A 58 14.177 -5.035 -18.175 1.00 25.00 C ATOM 879 C SER A 58 15.383 -4.399 -17.494 1.00 25.00 C ATOM 880 O SER A 58 16.474 -4.970 -17.473 1.00 25.00 O ATOM 881 CB SER A 58 13.855 -4.276 -19.462 1.00 50.00 C ATOM 882 OG SER A 58 12.674 -4.815 -20.042 1.00 50.00 O ATOM 0 H SER A 58 12.234 -4.465 -17.611 1.00 25.00 H new ATOM 0 HA SER A 58 14.409 -6.071 -18.420 1.00 25.00 H new ATOM 0 HB2 SER A 58 13.718 -3.216 -19.248 1.00 50.00 H new ATOM 0 HB3 SER A 58 14.687 -4.355 -20.162 1.00 50.00 H new ATOM 0 HG SER A 58 12.464 -4.329 -20.867 1.00 50.00 H new ATOM 888 N THR A 59 15.174 -3.215 -16.927 1.00 50.00 N ATOM 889 CA THR A 59 16.241 -2.506 -16.231 1.00 50.00 C ATOM 890 C THR A 59 16.522 -3.161 -14.882 1.00 50.00 C ATOM 891 O THR A 59 17.657 -3.173 -14.408 1.00 50.00 O ATOM 892 CB THR A 59 15.844 -1.043 -16.020 1.00 50.00 C ATOM 893 OG1 THR A 59 15.518 -0.457 -17.272 1.00 50.00 O ATOM 894 CG2 THR A 59 17.009 -0.281 -15.385 1.00 50.00 C ATOM 0 H THR A 59 14.278 -2.728 -16.936 1.00 50.00 H new ATOM 0 HA THR A 59 17.144 -2.551 -16.840 1.00 50.00 H new ATOM 0 HB THR A 59 14.979 -0.993 -15.359 1.00 50.00 H new ATOM 0 HG1 THR A 59 15.262 0.479 -17.138 1.00 50.00 H new ATOM 0 HG21 THR A 59 16.724 0.760 -15.236 1.00 50.00 H new ATOM 0 HG22 THR A 59 17.257 -0.731 -14.424 1.00 50.00 H new ATOM 0 HG23 THR A 59 17.877 -0.329 -16.043 1.00 50.00 H new ATOM 902 N GLU A 60 15.469 -3.690 -14.266 1.00 50.00 N ATOM 903 CA GLU A 60 15.591 -4.335 -12.965 1.00 50.00 C ATOM 904 C GLU A 60 15.966 -5.806 -13.120 1.00 50.00 C ATOM 905 O GLU A 60 15.436 -6.504 -13.985 1.00 50.00 O ATOM 906 CB GLU A 60 14.259 -4.219 -12.223 1.00 50.00 C ATOM 907 CG GLU A 60 14.419 -4.697 -10.781 1.00 50.00 C ATOM 908 CD GLU A 60 15.324 -3.740 -10.011 1.00 50.00 C ATOM 909 OE1 GLU A 60 15.410 -2.589 -10.406 1.00 50.00 O ATOM 910 OE2 GLU A 60 15.918 -4.173 -9.037 1.00 50.00 O ATOM 0 H GLU A 60 14.523 -3.684 -14.647 1.00 50.00 H new ATOM 0 HA GLU A 60 16.380 -3.839 -12.399 1.00 50.00 H new ATOM 0 HB2 GLU A 60 13.916 -3.185 -12.236 1.00 50.00 H new ATOM 0 HB3 GLU A 60 13.499 -4.814 -12.729 1.00 50.00 H new ATOM 0 HG2 GLU A 60 13.443 -4.756 -10.298 1.00 50.00 H new ATOM 0 HG3 GLU A 60 14.842 -5.701 -10.767 1.00 50.00 H new ATOM 918 N ASP A 61 16.883 -6.273 -12.278 1.00 50.00 N ATOM 919 CA ASP A 61 17.321 -7.666 -12.332 1.00 50.00 C ATOM 920 C ASP A 61 17.486 -8.233 -10.926 1.00 50.00 C ATOM 921 O ASP A 61 17.952 -7.543 -10.020 1.00 50.00 O ATOM 922 CB ASP A 61 18.650 -7.767 -13.083 1.00 50.00 C ATOM 923 CG ASP A 61 19.020 -9.231 -13.293 1.00 50.00 C ATOM 924 OD1 ASP A 61 18.217 -10.081 -12.943 1.00 50.00 O ATOM 925 OD2 ASP A 61 20.101 -9.483 -13.800 1.00 50.00 O ATOM 0 H ASP A 61 17.335 -5.713 -11.555 1.00 50.00 H new ATOM 0 HA ASP A 61 16.561 -8.244 -12.857 1.00 50.00 H new ATOM 0 HB2 ASP A 61 18.573 -7.261 -14.045 1.00 50.00 H new ATOM 0 HB3 ASP A 61 19.435 -7.262 -12.520 1.00 50.00 H new ATOM 931 N ALA A 62 17.100 -9.493 -10.751 1.00 50.00 N ATOM 932 CA ALA A 62 17.209 -10.143 -9.451 1.00 50.00 C ATOM 933 C ALA A 62 16.696 -9.224 -8.346 1.00 50.00 C ATOM 934 O ALA A 62 16.055 -8.239 -8.674 1.00 0.00 O ATOM 935 CB ALA A 62 18.668 -10.511 -9.173 1.00 50.00 C ATOM 936 OXT ALA A 62 16.951 -9.518 -7.190 1.00 0.00 O ATOM 0 H ALA A 62 16.711 -10.081 -11.489 1.00 50.00 H new ATOM 0 HA ALA A 62 16.601 -11.048 -9.467 1.00 50.00 H new ATOM 0 HB1 ALA A 62 18.742 -10.996 -8.200 1.00 50.00 H new ATOM 0 HB2 ALA A 62 19.025 -11.192 -9.946 1.00 50.00 H new ATOM 0 HB3 ALA A 62 19.278 -9.608 -9.175 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 2.769 -3.474 -2.787 1.00 0.00 N ATOM 944 CA ALA B 1 2.302 -3.526 -4.202 1.00 0.00 C ATOM 945 C ALA B 1 1.715 -2.170 -4.587 1.00 0.00 C ATOM 946 O ALA B 1 0.953 -1.574 -3.825 1.00 0.00 O ATOM 947 CB ALA B 1 1.243 -4.628 -4.347 1.00 0.00 C ATOM 0 H1 ALA B 1 3.808 -3.434 -2.766 1.00 0.00 H new ATOM 0 H2 ALA B 1 2.380 -2.628 -2.324 1.00 0.00 H new ATOM 0 H3 ALA B 1 2.445 -4.324 -2.283 1.00 0.00 H new ATOM 0 HA ALA B 1 3.138 -3.751 -4.864 1.00 0.00 H new ATOM 0 HB1 ALA B 1 0.899 -4.669 -5.381 1.00 0.00 H new ATOM 0 HB2 ALA B 1 1.678 -5.589 -4.071 1.00 0.00 H new ATOM 0 HB3 ALA B 1 0.399 -4.410 -3.692 1.00 0.00 H new ATOM 954 N ARG B 2 2.076 -1.688 -5.773 1.00 0.00 N ATOM 955 CA ARG B 2 1.581 -0.402 -6.250 1.00 0.00 C ATOM 956 C ARG B 2 0.428 -0.603 -7.224 1.00 0.00 C ATOM 957 O ARG B 2 0.138 0.268 -8.044 1.00 0.00 O ATOM 958 CB ARG B 2 2.696 0.373 -6.951 1.00 0.00 C ATOM 959 CG ARG B 2 3.899 0.504 -6.017 1.00 0.00 C ATOM 960 CD ARG B 2 4.877 1.525 -6.595 1.00 0.00 C ATOM 961 NE ARG B 2 4.971 1.372 -8.045 1.00 0.00 N ATOM 962 CZ ARG B 2 4.292 2.165 -8.870 1.00 0.00 C ATOM 963 NH1 ARG B 2 3.519 3.103 -8.392 1.00 0.00 N ATOM 964 NH2 ARG B 2 4.401 2.009 -10.160 1.00 0.00 N ATOM 0 H ARG B 2 2.706 -2.166 -6.418 1.00 0.00 H new ATOM 0 HA ARG B 2 1.232 0.165 -5.387 1.00 0.00 H new ATOM 0 HB2 ARG B 2 2.989 -0.141 -7.867 1.00 0.00 H new ATOM 0 HB3 ARG B 2 2.339 1.361 -7.240 1.00 0.00 H new ATOM 0 HG2 ARG B 2 3.572 0.817 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG B 2 4.390 -0.462 -5.900 1.00 0.00 H new ATOM 0 HD2 ARG B 2 4.547 2.534 -6.350 1.00 0.00 H new ATOM 0 HD3 ARG B 2 5.860 1.393 -6.144 1.00 0.00 H new ATOM 0 HE ARG B 2 5.569 0.643 -8.433 1.00 0.00 H new ATOM 0 HH11 ARG B 2 3.434 3.229 -7.383 1.00 0.00 H new ATOM 0 HH12 ARG B 2 3.000 3.709 -9.027 1.00 0.00 H new ATOM 0 HH21 ARG B 2 5.006 1.279 -10.536 1.00 0.00 H new ATOM 0 HH22 ARG B 2 3.881 2.617 -10.793 1.00 0.00 H new ATOM 977 N THR B 3 -0.218 -1.757 -7.138 1.00 0.00 N ATOM 978 CA THR B 3 -1.330 -2.057 -8.032 1.00 0.00 C ATOM 979 C THR B 3 -2.328 -0.909 -8.031 1.00 0.00 C ATOM 980 O THR B 3 -2.746 -0.440 -6.972 1.00 0.00 O ATOM 981 CB THR B 3 -2.039 -3.336 -7.583 1.00 0.00 C ATOM 982 OG1 THR B 3 -1.069 -4.318 -7.251 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.933 -3.851 -8.718 1.00 0.00 C ATOM 0 H THR B 3 0.004 -2.493 -6.468 1.00 0.00 H new ATOM 0 HA THR B 3 -0.934 -2.195 -9.038 1.00 0.00 H new ATOM 0 HB THR B 3 -2.655 -3.127 -6.709 1.00 0.00 H new ATOM 0 HG1 THR B 3 -1.400 -4.867 -6.510 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.438 -4.762 -8.398 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.675 -3.093 -8.969 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.321 -4.064 -9.595 1.00 0.00 H new HETATM 991 N M3L B 4 -2.716 -0.463 -9.222 1.00 0.00 N HETATM 992 CA M3L B 4 -3.678 0.627 -9.343 1.00 0.00 C HETATM 993 CB M3L B 4 -3.103 1.743 -10.241 1.00 0.00 C HETATM 994 CG M3L B 4 -3.318 3.124 -9.593 1.00 0.00 C HETATM 995 CD M3L B 4 -3.965 4.111 -10.586 1.00 0.00 C HETATM 996 CE M3L B 4 -2.879 4.921 -11.327 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.145 4.944 -12.803 1.00 0.00 N HETATM 998 C M3L B 4 -4.985 0.087 -9.918 1.00 0.00 C HETATM 999 O M3L B 4 -5.159 0.002 -11.133 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -2.177 5.864 -13.463 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -4.509 5.444 -13.078 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -3.011 3.562 -13.358 1.00 0.00 C HETATM 0 HM33 M3L B 4 -2.001 3.194 -13.178 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -3.730 2.903 -12.871 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -3.205 3.580 -14.431 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -5.239 4.792 -12.598 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -4.612 6.456 -12.685 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -4.683 5.453 -14.154 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -2.294 6.868 -13.056 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -1.161 5.514 -13.281 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -2.367 5.883 -14.536 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -3.953 3.021 -8.713 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -2.362 3.521 -9.252 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -2.853 5.940 -10.942 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -1.899 4.483 -11.136 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -4.575 3.565 -11.306 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -4.632 4.788 -10.053 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -2.039 1.574 -10.405 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -3.584 1.715 -11.219 1.00 0.00 H new HETATM 0 HA M3L B 4 -3.876 1.052 -8.359 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.890 -0.304 -9.027 1.00 0.00 N ATOM 1023 CA GLN B 5 -7.169 -0.868 -9.438 1.00 0.00 C ATOM 1024 C GLN B 5 -8.273 0.181 -9.371 1.00 0.00 C ATOM 1025 O GLN B 5 -8.205 1.122 -8.581 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.510 -2.045 -8.526 1.00 0.00 C ATOM 1027 CG GLN B 5 -6.392 -3.083 -8.627 1.00 0.00 C ATOM 1028 CD GLN B 5 -6.616 -4.207 -7.623 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -7.708 -4.770 -7.549 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -5.636 -4.566 -6.839 1.00 0.00 N ATOM 0 H GLN B 5 -5.761 -0.241 -8.017 1.00 0.00 H new ATOM 0 HA GLN B 5 -7.091 -1.209 -10.470 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.619 -1.706 -7.496 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -8.463 -2.486 -8.819 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -6.357 -3.491 -9.637 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -5.429 -2.608 -8.441 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -4.733 -4.097 -6.904 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -5.773 -5.316 -6.161 1.00 0.00 H new ATOM 1039 N THR B 6 -9.286 0.014 -10.214 1.00 0.00 N ATOM 1040 CA THR B 6 -10.398 0.953 -10.255 1.00 0.00 C ATOM 1041 C THR B 6 -10.901 1.261 -8.849 1.00 0.00 C ATOM 1042 O THR B 6 -11.393 0.378 -8.146 1.00 0.00 O ATOM 1043 CB THR B 6 -11.542 0.372 -11.090 1.00 0.00 C ATOM 1044 OG1 THR B 6 -12.762 0.995 -10.719 1.00 0.00 O ATOM 1045 CG2 THR B 6 -11.639 -1.134 -10.844 1.00 0.00 C ATOM 0 H THR B 6 -9.359 -0.759 -10.875 1.00 0.00 H new ATOM 0 HA THR B 6 -10.045 1.878 -10.711 1.00 0.00 H new ATOM 0 HB THR B 6 -11.350 0.554 -12.147 1.00 0.00 H new ATOM 0 HG1 THR B 6 -12.723 1.949 -10.940 1.00 0.00 H new ATOM 0 HG21 THR B 6 -12.453 -1.548 -11.438 1.00 0.00 H new ATOM 0 HG22 THR B 6 -10.702 -1.611 -11.131 1.00 0.00 H new ATOM 0 HG23 THR B 6 -11.831 -1.318 -9.787 1.00 0.00 H new ATOM 1053 N ALA B 7 -10.777 2.522 -8.450 1.00 0.00 N ATOM 1054 CA ALA B 7 -11.224 2.945 -7.129 1.00 0.00 C ATOM 1055 C ALA B 7 -11.151 4.464 -7.008 1.00 0.00 C ATOM 1056 O ALA B 7 -10.251 5.095 -7.561 1.00 0.00 O ATOM 1057 CB ALA B 7 -10.351 2.302 -6.050 1.00 0.00 C ATOM 0 H ALA B 7 -10.373 3.265 -9.019 1.00 0.00 H new ATOM 0 HA ALA B 7 -12.258 2.627 -6.993 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -10.692 2.624 -5.066 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -10.424 1.217 -6.122 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -9.314 2.607 -6.192 1.00 0.00 H new ATOM 1063 N ARG B 8 -12.099 5.044 -6.279 1.00 0.00 N ATOM 1064 CA ARG B 8 -12.128 6.491 -6.092 1.00 0.00 C ATOM 1065 C ARG B 8 -12.144 7.206 -7.440 1.00 0.00 C ATOM 1066 O ARG B 8 -11.651 6.684 -8.440 1.00 0.00 O ATOM 1067 CB ARG B 8 -10.901 6.930 -5.289 1.00 0.00 C ATOM 1068 CG ARG B 8 -11.006 8.418 -4.948 1.00 0.00 C ATOM 1069 CD ARG B 8 -9.737 8.865 -4.218 1.00 0.00 C ATOM 1070 NE ARG B 8 -9.573 8.108 -2.983 1.00 0.00 N ATOM 1071 CZ ARG B 8 -8.630 8.429 -2.103 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -7.835 9.436 -2.336 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -8.501 7.735 -1.004 1.00 0.00 N ATOM 0 H ARG B 8 -12.852 4.539 -5.811 1.00 0.00 H new ATOM 0 HA ARG B 8 -13.035 6.755 -5.548 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -10.826 6.343 -4.374 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -9.994 6.743 -5.863 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -11.139 9.002 -5.859 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -11.881 8.598 -4.323 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.869 8.719 -4.861 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -9.793 9.931 -3.995 1.00 0.00 H new ATOM 0 HE ARG B 8 -10.191 7.320 -2.791 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -7.937 9.978 -3.194 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -7.112 9.682 -1.660 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -9.123 6.948 -0.822 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.778 7.980 -0.328 1.00 0.00 H new ATOM 1086 N LYS B 9 -12.711 8.408 -7.461 1.00 0.00 N ATOM 1087 CA LYS B 9 -12.782 9.189 -8.690 1.00 0.00 C ATOM 1088 C LYS B 9 -11.455 9.897 -8.945 1.00 0.00 C ATOM 1089 O LYS B 9 -10.646 10.062 -8.032 1.00 0.00 O ATOM 1090 CB LYS B 9 -13.908 10.221 -8.593 1.00 0.00 C ATOM 1091 CG LYS B 9 -15.251 9.498 -8.479 1.00 0.00 C ATOM 1092 CD LYS B 9 -16.382 10.527 -8.362 1.00 0.00 C ATOM 1093 CE LYS B 9 -16.530 11.293 -9.679 1.00 0.00 C ATOM 1094 NZ LYS B 9 -17.919 11.825 -9.788 1.00 0.00 N ATOM 0 H LYS B 9 -13.126 8.860 -6.646 1.00 0.00 H new ATOM 0 HA LYS B 9 -12.987 8.513 -9.520 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -13.754 10.864 -7.726 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -13.903 10.865 -9.472 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -15.410 8.866 -9.352 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -15.250 8.843 -7.608 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -17.318 10.025 -8.116 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -16.170 11.222 -7.549 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -15.811 12.111 -9.720 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -16.313 10.636 -10.521 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -18.022 12.346 -10.682 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -18.596 11.036 -9.767 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -18.109 12.465 -8.991 1.00 0.00 H new ATOM 1107 N SER B 10 -11.235 10.305 -10.191 1.00 0.00 N ATOM 1108 CA SER B 10 -9.999 10.989 -10.560 1.00 0.00 C ATOM 1109 C SER B 10 -9.762 12.206 -9.665 1.00 0.00 C ATOM 1110 O SER B 10 -9.741 12.091 -8.441 1.00 0.00 O ATOM 1111 CB SER B 10 -10.066 11.432 -12.022 1.00 0.00 C ATOM 1112 OG SER B 10 -10.548 10.357 -12.817 1.00 0.00 O ATOM 0 H SER B 10 -11.893 10.175 -10.960 1.00 0.00 H new ATOM 0 HA SER B 10 -9.170 10.294 -10.427 1.00 0.00 H new ATOM 0 HB2 SER B 10 -10.722 12.296 -12.122 1.00 0.00 H new ATOM 0 HB3 SER B 10 -9.079 11.740 -12.366 1.00 0.00 H new ATOM 0 HG SER B 10 -10.594 10.638 -13.755 1.00 0.00 H new ATOM 1118 N THR B 11 -9.578 13.369 -10.286 1.00 0.00 N ATOM 1119 CA THR B 11 -9.340 14.600 -9.536 1.00 0.00 C ATOM 1120 C THR B 11 -10.406 15.640 -9.860 1.00 0.00 C ATOM 1121 O THR B 11 -11.068 15.564 -10.895 1.00 0.00 O ATOM 1122 CB THR B 11 -7.958 15.159 -9.881 1.00 0.00 C ATOM 1123 OG1 THR B 11 -7.998 15.754 -11.170 1.00 0.00 O ATOM 1124 CG2 THR B 11 -6.930 14.026 -9.874 1.00 0.00 C ATOM 0 H THR B 11 -9.589 13.485 -11.299 1.00 0.00 H new ATOM 0 HA THR B 11 -9.386 14.370 -8.471 1.00 0.00 H new ATOM 0 HB THR B 11 -7.675 15.908 -9.142 1.00 0.00 H new ATOM 0 HG1 THR B 11 -7.114 16.114 -11.392 1.00 0.00 H new ATOM 0 HG21 THR B 11 -5.946 14.426 -10.120 1.00 0.00 H new ATOM 0 HG22 THR B 11 -6.899 13.569 -8.885 1.00 0.00 H new ATOM 0 HG23 THR B 11 -7.211 13.275 -10.612 1.00 0.00 H new ATOM 1132 N GLY B 12 -10.568 16.612 -8.966 1.00 0.00 N ATOM 1133 CA GLY B 12 -11.556 17.665 -9.167 1.00 0.00 C ATOM 1134 C GLY B 12 -12.933 17.213 -8.691 1.00 0.00 C ATOM 1135 O GLY B 12 -13.942 17.861 -8.969 1.00 0.00 O ATOM 0 H GLY B 12 -10.032 16.691 -8.102 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -11.255 18.561 -8.625 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -11.601 17.932 -10.223 1.00 0.00 H new ATOM 1139 N GLY B 13 -12.964 16.093 -7.970 1.00 0.00 N ATOM 1140 CA GLY B 13 -14.221 15.552 -7.458 1.00 0.00 C ATOM 1141 C GLY B 13 -14.270 15.631 -5.935 1.00 0.00 C ATOM 1142 O GLY B 13 -14.436 14.616 -5.258 1.00 0.00 O ATOM 0 H GLY B 13 -12.138 15.546 -7.729 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -15.059 16.106 -7.882 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -14.331 14.515 -7.776 1.00 0.00 H new ATOM 1146 N LYS B 14 -14.126 16.840 -5.403 1.00 0.00 N ATOM 1147 CA LYS B 14 -14.156 17.036 -3.956 1.00 0.00 C ATOM 1148 C LYS B 14 -15.593 17.164 -3.465 1.00 0.00 C ATOM 1149 O LYS B 14 -16.440 17.758 -4.134 1.00 0.00 O ATOM 1150 CB LYS B 14 -13.374 18.297 -3.583 1.00 0.00 C ATOM 1151 CG LYS B 14 -11.901 18.112 -3.944 1.00 0.00 C ATOM 1152 CD LYS B 14 -11.099 19.321 -3.455 1.00 0.00 C ATOM 1153 CE LYS B 14 -9.648 19.194 -3.918 1.00 0.00 C ATOM 1154 NZ LYS B 14 -9.562 19.498 -5.375 1.00 0.00 N ATOM 0 H LYS B 14 -13.988 17.693 -5.945 1.00 0.00 H new ATOM 0 HA LYS B 14 -13.696 16.170 -3.481 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -13.782 19.159 -4.110 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -13.475 18.498 -2.516 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -11.516 17.199 -3.489 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -11.791 18.002 -5.023 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -11.536 20.241 -3.843 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -11.140 19.382 -2.368 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -9.014 19.879 -3.355 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -9.280 18.187 -3.724 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -8.567 19.645 -5.641 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -9.952 18.702 -5.919 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -10.107 20.359 -5.583 1.00 0.00 H new ATOM 1167 N ALA B 15 -15.863 16.602 -2.289 1.00 0.00 N ATOM 1168 CA ALA B 15 -17.203 16.658 -1.710 1.00 0.00 C ATOM 1169 C ALA B 15 -17.290 17.762 -0.663 1.00 0.00 C ATOM 1170 O ALA B 15 -18.132 18.630 -0.814 1.00 0.00 O ATOM 1171 CB ALA B 15 -17.547 15.314 -1.066 1.00 0.00 C ATOM 1172 OXT ALA B 15 -16.509 17.723 0.275 1.00 0.00 O ATOM 0 H ALA B 15 -15.176 16.105 -1.721 1.00 0.00 H new ATOM 0 HA ALA B 15 -17.915 16.874 -2.507 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -18.547 15.362 -0.636 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -17.514 14.529 -1.822 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -16.825 15.091 -0.281 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.480 -1.151 -12.738 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 0.027 -0.025 -22.386 1.00 0.00 ZN