USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, 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 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 30:sc= -58.4! USER MOD Set 1.2: A 31 ASN : amide:sc= -8.36! C(o=-1.6e+02!,f=-1.6e+02!) USER MOD Set 1.3: A 33 TYR OH : rot 43:sc= -4.29! USER MOD Set 1.4: A 53 CYS SG : rot -160:sc= -41.6! USER MOD Set 1.5: A 56 CYS SG : rot -8:sc= -43.7! USER MOD Set 2.1: A 15 THR OG1 : rot -130:sc= -0.509 USER MOD Set 2.2: A 34 HIS : no HD1:sc= -16.6! C(o=-17!,f=-12!) USER MOD Set 3.1: A 11 CYS SG : rot 175:sc= -42.2! USER MOD Set 3.2: A 13 CYS SG : rot -123:sc= -38.6! USER MOD Set 3.3: A 37 CYS SG : rot -132:sc= -38.8! USER MOD Single : A 1 GLY N :NH3+ -127:sc= 0.134 (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+ 149:sc= -10.1! (180deg=-13.2!) 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 17 TYR OH : rot 165:sc= -0.013 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 124:sc= -0.266 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= -11.9! C(o=-12!,f=-9.5!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -31:sc= -1.46! USER MOD Single : A 55 GLN : amide:sc= -0.0816 K(o=-0.082,f=-1.3) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -65:sc= 0.989 USER MOD Single : B 1 ALA N :NH3+ 168:sc= 0.92 (180deg=0.717) USER MOD Single : B 3 THR OG1 : rot 130:sc= -0.787 USER MOD Single : B 5 GLN : amide:sc= -4.99! K(o=-5!,f=-3) USER MOD Single : B 6 THR OG1 : rot -62:sc= 0.263! USER MOD Single : B 9 LYS NZ :NH3+ -166:sc= -0.312 (180deg=-0.942) USER MOD Single : B 10 SER OG : rot -9:sc= 1.37 USER MOD Single : B 11 THR OG1 : rot 180:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ -164:sc= -0.0592 (180deg=-0.612) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.660 11.401 -25.398 1.00 0.00 N ATOM 2 CA GLY A 1 11.590 10.353 -25.906 1.00 0.00 C ATOM 3 C GLY A 1 12.266 9.655 -24.729 1.00 0.00 C ATOM 4 O GLY A 1 11.834 9.788 -23.583 1.00 0.00 O ATOM 0 H1 GLY A 1 9.717 11.259 -25.812 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.596 11.336 -24.362 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.017 12.341 -25.665 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.043 9.627 -26.507 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.341 10.803 -26.555 1.00 0.00 H new ATOM 9 N PRO A 2 13.312 8.922 -24.996 1.00 0.00 N ATOM 10 CA PRO A 2 14.074 8.182 -23.946 1.00 0.00 C ATOM 11 C PRO A 2 14.545 9.101 -22.820 1.00 0.00 C ATOM 12 O PRO A 2 14.987 8.635 -21.770 1.00 0.00 O ATOM 13 CB PRO A 2 15.268 7.586 -24.704 1.00 0.00 C ATOM 14 CG PRO A 2 14.850 7.547 -26.137 1.00 0.00 C ATOM 15 CD PRO A 2 13.883 8.714 -26.335 1.00 0.00 C ATOM 0 HA PRO A 2 13.460 7.427 -23.456 1.00 0.00 H new ATOM 0 HB2 PRO A 2 16.161 8.197 -24.572 1.00 0.00 H new ATOM 0 HB3 PRO A 2 15.507 6.588 -24.337 1.00 0.00 H new ATOM 0 HG2 PRO A 2 15.713 7.641 -26.796 1.00 0.00 H new ATOM 0 HG3 PRO A 2 14.369 6.599 -26.376 1.00 0.00 H new ATOM 0 HD2 PRO A 2 14.398 9.605 -26.694 1.00 0.00 H new ATOM 0 HD3 PRO A 2 13.111 8.475 -27.067 1.00 0.00 H new ATOM 23 N LEU A 3 14.454 10.409 -23.049 1.00 0.00 N ATOM 24 CA LEU A 3 14.883 11.378 -22.046 1.00 0.00 C ATOM 25 C LEU A 3 13.802 11.581 -20.990 1.00 0.00 C ATOM 26 O LEU A 3 12.621 11.723 -21.312 1.00 0.00 O ATOM 27 CB LEU A 3 15.196 12.719 -22.718 1.00 0.00 C ATOM 28 CG LEU A 3 16.387 12.560 -23.670 1.00 0.00 C ATOM 29 CD1 LEU A 3 15.982 11.714 -24.885 1.00 0.00 C ATOM 30 CD2 LEU A 3 16.843 13.944 -24.139 1.00 0.00 C ATOM 0 H LEU A 3 14.091 10.818 -23.910 1.00 0.00 H new ATOM 0 HA LEU A 3 15.779 10.992 -21.560 1.00 0.00 H new ATOM 0 HB2 LEU A 3 14.324 13.072 -23.268 1.00 0.00 H new ATOM 0 HB3 LEU A 3 15.422 13.471 -21.962 1.00 0.00 H new ATOM 0 HG LEU A 3 17.202 12.059 -23.147 1.00 0.00 H new ATOM 0 HD11 LEU A 3 16.835 11.607 -25.555 1.00 0.00 H new ATOM 0 HD12 LEU A 3 15.658 10.729 -24.550 1.00 0.00 H new ATOM 0 HD13 LEU A 3 15.165 12.205 -25.414 1.00 0.00 H new ATOM 0 HD21 LEU A 3 17.690 13.838 -24.817 1.00 0.00 H new ATOM 0 HD22 LEU A 3 16.023 14.441 -24.658 1.00 0.00 H new ATOM 0 HD23 LEU A 3 17.141 14.541 -23.277 1.00 0.00 H new ATOM 42 N GLY A 4 14.217 11.594 -19.727 1.00 50.00 N ATOM 43 CA GLY A 4 13.284 11.782 -18.621 1.00 50.00 C ATOM 44 C GLY A 4 12.569 13.125 -18.731 1.00 50.00 C ATOM 45 O GLY A 4 11.490 13.313 -18.169 1.00 50.00 O ATOM 0 H GLY A 4 15.190 11.477 -19.444 1.00 50.00 H new ATOM 0 HA2 GLY A 4 12.551 10.975 -18.618 1.00 50.00 H new ATOM 0 HA3 GLY A 4 13.821 11.729 -17.674 1.00 50.00 H new ATOM 49 N SER A 5 13.184 14.059 -19.451 1.00 50.00 N ATOM 50 CA SER A 5 12.605 15.387 -19.621 1.00 50.00 C ATOM 51 C SER A 5 11.172 15.296 -20.133 1.00 50.00 C ATOM 52 O SER A 5 10.328 16.121 -19.780 1.00 50.00 O ATOM 53 CB SER A 5 13.446 16.198 -20.607 1.00 50.00 C ATOM 54 OG SER A 5 14.796 16.225 -20.164 1.00 50.00 O ATOM 0 H SER A 5 14.078 13.922 -19.923 1.00 50.00 H new ATOM 0 HA SER A 5 12.597 15.881 -18.649 1.00 50.00 H new ATOM 0 HB2 SER A 5 13.387 15.756 -21.602 1.00 50.00 H new ATOM 0 HB3 SER A 5 13.057 17.213 -20.685 1.00 50.00 H new ATOM 0 HG SER A 5 15.337 16.743 -20.796 1.00 50.00 H new ATOM 60 N ASP A 6 10.902 14.297 -20.968 1.00 50.00 N ATOM 61 CA ASP A 6 9.563 14.117 -21.523 1.00 50.00 C ATOM 62 C ASP A 6 9.050 12.705 -21.263 1.00 50.00 C ATOM 63 O ASP A 6 9.708 11.722 -21.607 1.00 50.00 O ATOM 64 CB ASP A 6 9.581 14.375 -23.029 1.00 50.00 C ATOM 65 CG ASP A 6 8.162 14.321 -23.583 1.00 50.00 C ATOM 66 OD1 ASP A 6 8.013 14.390 -24.791 1.00 50.00 O ATOM 67 OD2 ASP A 6 7.242 14.209 -22.788 1.00 50.00 O ATOM 0 H ASP A 6 11.586 13.605 -21.274 1.00 50.00 H new ATOM 0 HA ASP A 6 8.898 14.829 -21.034 1.00 50.00 H new ATOM 0 HB2 ASP A 6 10.024 15.350 -23.234 1.00 50.00 H new ATOM 0 HB3 ASP A 6 10.203 13.631 -23.527 1.00 50.00 H new ATOM 73 N THR A 7 7.863 12.614 -20.669 1.00 50.00 N ATOM 74 CA THR A 7 7.251 11.319 -20.381 1.00 50.00 C ATOM 75 C THR A 7 5.896 11.224 -21.066 1.00 50.00 C ATOM 76 O THR A 7 5.408 12.199 -21.635 1.00 50.00 O ATOM 77 CB THR A 7 7.088 11.117 -18.875 1.00 50.00 C ATOM 78 OG1 THR A 7 6.198 12.094 -18.358 1.00 50.00 O ATOM 79 CG2 THR A 7 8.450 11.244 -18.194 1.00 50.00 C ATOM 0 H THR A 7 7.307 13.418 -20.378 1.00 50.00 H new ATOM 0 HA THR A 7 7.906 10.536 -20.764 1.00 50.00 H new ATOM 0 HB THR A 7 6.681 10.124 -18.682 1.00 50.00 H new ATOM 0 HG1 THR A 7 6.093 11.962 -17.393 1.00 50.00 H new ATOM 0 HG21 THR A 7 8.334 11.100 -17.120 1.00 50.00 H new ATOM 0 HG22 THR A 7 9.127 10.488 -18.591 1.00 50.00 H new ATOM 0 HG23 THR A 7 8.861 12.235 -18.385 1.00 50.00 H new ATOM 87 N LYS A 8 5.306 10.036 -21.028 1.00 25.00 N ATOM 88 CA LYS A 8 4.018 9.809 -21.670 1.00 25.00 C ATOM 89 C LYS A 8 2.975 9.312 -20.671 1.00 25.00 C ATOM 90 O LYS A 8 3.230 9.235 -19.469 1.00 25.00 O ATOM 91 CB LYS A 8 4.182 8.790 -22.794 1.00 50.00 C ATOM 92 CG LYS A 8 4.886 7.539 -22.255 1.00 50.00 C ATOM 93 CD LYS A 8 4.463 6.317 -23.075 1.00 50.00 C ATOM 94 CE LYS A 8 3.148 5.767 -22.521 1.00 50.00 C ATOM 95 NZ LYS A 8 2.597 4.760 -23.470 1.00 50.00 N ATOM 0 H LYS A 8 5.697 9.218 -20.561 1.00 25.00 H new ATOM 0 HA LYS A 8 3.668 10.758 -22.076 1.00 25.00 H new ATOM 0 HB2 LYS A 8 3.207 8.524 -23.202 1.00 50.00 H new ATOM 0 HB3 LYS A 8 4.761 9.223 -23.609 1.00 50.00 H new ATOM 0 HG2 LYS A 8 5.967 7.667 -22.307 1.00 50.00 H new ATOM 0 HG3 LYS A 8 4.632 7.391 -21.205 1.00 50.00 H new ATOM 0 HD2 LYS A 8 4.343 6.592 -24.123 1.00 50.00 H new ATOM 0 HD3 LYS A 8 5.237 5.551 -23.033 1.00 50.00 H new ATOM 0 HE2 LYS A 8 3.314 5.311 -21.545 1.00 50.00 H new ATOM 0 HE3 LYS A 8 2.433 6.577 -22.377 1.00 50.00 H new ATOM 0 HZ1 LYS A 8 2.065 4.039 -22.941 1.00 50.00 H new ATOM 0 HZ2 LYS A 8 1.963 5.231 -24.146 1.00 50.00 H new ATOM 0 HZ3 LYS A 8 3.377 4.306 -23.986 1.00 50.00 H new ATOM 108 N LEU A 9 1.792 8.998 -21.188 1.00 16.66 N ATOM 109 CA LEU A 9 0.685 8.529 -20.359 1.00 16.66 C ATOM 110 C LEU A 9 1.043 7.231 -19.640 1.00 16.66 C ATOM 111 O LEU A 9 2.170 6.746 -19.729 1.00 16.66 O ATOM 112 CB LEU A 9 -0.550 8.293 -21.235 1.00 25.00 C ATOM 113 CG LEU A 9 -0.631 9.377 -22.322 1.00 25.00 C ATOM 114 CD1 LEU A 9 0.209 8.971 -23.548 1.00 50.00 C ATOM 115 CD2 LEU A 9 -2.093 9.561 -22.744 1.00 50.00 C ATOM 0 H LEU A 9 1.573 9.060 -22.182 1.00 16.66 H new ATOM 0 HA LEU A 9 0.476 9.294 -19.611 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -0.498 7.306 -21.695 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -1.451 8.311 -20.622 1.00 25.00 H new ATOM 0 HG LEU A 9 -0.239 10.312 -21.921 1.00 25.00 H new ATOM 0 HD11 LEU A 9 0.142 9.749 -24.309 1.00 50.00 H new ATOM 0 HD12 LEU A 9 1.250 8.844 -23.250 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -0.169 8.033 -23.954 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -2.155 10.329 -23.515 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -2.479 8.621 -23.137 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -2.685 9.865 -21.881 1.00 50.00 H new ATOM 127 N TYR A 10 0.068 6.682 -18.922 1.00 25.00 N ATOM 128 CA TYR A 10 0.268 5.451 -18.180 1.00 25.00 C ATOM 129 C TYR A 10 0.792 4.347 -19.099 1.00 25.00 C ATOM 130 O TYR A 10 1.962 4.345 -19.484 1.00 25.00 O ATOM 131 CB TYR A 10 -1.075 5.044 -17.566 1.00 25.00 C ATOM 132 CG TYR A 10 -1.712 6.254 -16.900 1.00 25.00 C ATOM 133 CD1 TYR A 10 -0.963 7.085 -16.052 1.00 25.00 C ATOM 134 CD2 TYR A 10 -3.060 6.540 -17.122 1.00 25.00 C ATOM 135 CE1 TYR A 10 -1.557 8.187 -15.437 1.00 25.00 C ATOM 136 CE2 TYR A 10 -3.647 7.648 -16.505 1.00 25.00 C ATOM 137 CZ TYR A 10 -2.899 8.470 -15.666 1.00 25.00 C ATOM 138 OH TYR A 10 -3.490 9.561 -15.060 1.00 25.00 O ATOM 0 H TYR A 10 -0.870 7.075 -18.841 1.00 25.00 H new ATOM 0 HA TYR A 10 1.009 5.605 -17.395 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -1.736 4.650 -18.338 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -0.928 4.248 -16.836 1.00 25.00 H new ATOM 0 HD1 TYR A 10 0.080 6.870 -15.875 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -3.648 5.906 -17.769 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -0.975 8.820 -14.783 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -4.690 7.869 -16.680 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.431 9.614 -15.328 1.00 25.00 H new ATOM 148 N CYS A 11 -0.077 3.403 -19.425 1.00 16.66 N ATOM 149 CA CYS A 11 0.274 2.280 -20.272 1.00 16.66 C ATOM 150 C CYS A 11 1.231 2.668 -21.374 1.00 16.66 C ATOM 151 O CYS A 11 1.036 3.648 -22.092 1.00 16.66 O ATOM 152 CB CYS A 11 -0.990 1.677 -20.905 1.00 16.66 C ATOM 153 SG CYS A 11 -0.534 0.365 -22.107 1.00 16.66 S ATOM 0 H CYS A 11 -1.046 3.396 -19.108 1.00 16.66 H new ATOM 0 HA CYS A 11 0.768 1.548 -19.633 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -1.632 1.261 -20.128 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -1.562 2.457 -21.407 1.00 16.66 H new ATOM 0 HG CYS A 11 -1.612 -0.214 -22.547 1.00 16.66 H new ATOM 158 N ILE A 12 2.247 1.834 -21.511 1.00 16.66 N ATOM 159 CA ILE A 12 3.253 1.994 -22.536 1.00 16.66 C ATOM 160 C ILE A 12 2.549 2.047 -23.886 1.00 16.66 C ATOM 161 O ILE A 12 3.155 2.289 -24.931 1.00 16.66 O ATOM 162 CB ILE A 12 4.193 0.785 -22.442 1.00 50.00 C ATOM 163 CG1 ILE A 12 3.465 -0.461 -22.973 1.00 50.00 C ATOM 164 CG2 ILE A 12 4.558 0.559 -20.963 1.00 50.00 C ATOM 165 CD1 ILE A 12 4.355 -1.701 -22.831 1.00 50.00 C ATOM 0 H ILE A 12 2.394 1.024 -20.909 1.00 16.66 H new ATOM 0 HA ILE A 12 3.831 2.910 -22.413 1.00 16.66 H new ATOM 0 HB ILE A 12 5.094 0.964 -23.029 1.00 50.00 H new ATOM 0 HG12 ILE A 12 2.535 -0.608 -22.424 1.00 50.00 H new ATOM 0 HG13 ILE A 12 3.198 -0.315 -24.020 1.00 50.00 H new ATOM 0 HG21 ILE A 12 5.226 -0.298 -20.880 1.00 50.00 H new ATOM 0 HG22 ILE A 12 5.055 1.446 -20.571 1.00 50.00 H new ATOM 0 HG23 ILE A 12 3.651 0.368 -20.389 1.00 50.00 H new ATOM 0 HD11 ILE A 12 3.825 -2.574 -23.211 1.00 50.00 H new ATOM 0 HD12 ILE A 12 5.273 -1.557 -23.401 1.00 50.00 H new ATOM 0 HD13 ILE A 12 4.600 -1.854 -21.780 1.00 50.00 H new ATOM 177 N CYS A 13 1.250 1.790 -23.818 1.00 16.66 N ATOM 178 CA CYS A 13 0.373 1.763 -24.977 1.00 16.66 C ATOM 179 C CYS A 13 -0.122 3.169 -25.344 1.00 16.66 C ATOM 180 O CYS A 13 -0.680 3.368 -26.421 1.00 16.66 O ATOM 181 CB CYS A 13 -0.818 0.849 -24.651 1.00 16.66 C ATOM 182 SG CYS A 13 -0.565 0.112 -22.987 1.00 16.66 S ATOM 0 H CYS A 13 0.769 1.591 -22.940 1.00 16.66 H new ATOM 0 HA CYS A 13 0.925 1.384 -25.837 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -1.747 1.418 -24.674 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -0.907 0.064 -25.402 1.00 16.66 H new ATOM 0 HG CYS A 13 -0.587 -1.185 -23.079 1.00 16.66 H new ATOM 187 N LYS A 14 0.092 4.134 -24.445 1.00 16.66 N ATOM 188 CA LYS A 14 -0.325 5.523 -24.681 1.00 16.66 C ATOM 189 C LYS A 14 -1.827 5.718 -24.446 1.00 16.66 C ATOM 190 O LYS A 14 -2.604 5.782 -25.399 1.00 16.66 O ATOM 191 CB LYS A 14 0.013 5.958 -26.112 1.00 25.00 C ATOM 192 CG LYS A 14 1.500 5.707 -26.391 1.00 25.00 C ATOM 193 CD LYS A 14 1.924 6.431 -27.678 1.00 25.00 C ATOM 194 CE LYS A 14 1.337 5.721 -28.903 1.00 25.00 C ATOM 195 NZ LYS A 14 1.337 6.656 -30.065 1.00 25.00 N ATOM 0 H LYS A 14 0.551 3.981 -23.547 1.00 16.66 H new ATOM 0 HA LYS A 14 0.223 6.139 -23.968 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -0.599 5.405 -26.825 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -0.219 7.015 -26.245 1.00 25.00 H new ATOM 0 HG2 LYS A 14 2.100 6.059 -25.552 1.00 25.00 H new ATOM 0 HG3 LYS A 14 1.684 4.637 -26.488 1.00 25.00 H new ATOM 0 HD2 LYS A 14 1.583 7.466 -27.651 1.00 25.00 H new ATOM 0 HD3 LYS A 14 3.011 6.455 -27.749 1.00 25.00 H new ATOM 0 HE2 LYS A 14 1.923 4.832 -29.137 1.00 25.00 H new ATOM 0 HE3 LYS A 14 0.321 5.387 -28.691 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 0.939 6.176 -30.897 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 0.760 7.491 -29.839 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 2.312 6.954 -30.271 1.00 25.00 H new ATOM 208 N THR A 15 -2.232 5.820 -23.179 1.00 25.00 N ATOM 209 CA THR A 15 -3.647 6.020 -22.855 1.00 25.00 C ATOM 210 C THR A 15 -3.811 6.555 -21.426 1.00 25.00 C ATOM 211 O THR A 15 -3.092 6.141 -20.516 1.00 25.00 O ATOM 212 CB THR A 15 -4.394 4.685 -23.008 1.00 50.00 C ATOM 213 OG1 THR A 15 -3.444 3.652 -23.224 1.00 50.00 O ATOM 214 CG2 THR A 15 -5.356 4.744 -24.201 1.00 50.00 C ATOM 0 H THR A 15 -1.612 5.769 -22.371 1.00 25.00 H new ATOM 0 HA THR A 15 -4.066 6.757 -23.541 1.00 25.00 H new ATOM 0 HB THR A 15 -4.969 4.490 -22.103 1.00 50.00 H new ATOM 0 HG1 THR A 15 -3.710 3.120 -24.003 1.00 50.00 H new ATOM 0 HG21 THR A 15 -5.877 3.791 -24.296 1.00 50.00 H new ATOM 0 HG22 THR A 15 -6.083 5.541 -24.043 1.00 50.00 H new ATOM 0 HG23 THR A 15 -4.793 4.942 -25.113 1.00 50.00 H new ATOM 222 N PRO A 16 -4.745 7.460 -21.209 1.00 50.00 N ATOM 223 CA PRO A 16 -5.002 8.051 -19.858 1.00 50.00 C ATOM 224 C PRO A 16 -5.697 7.059 -18.924 1.00 50.00 C ATOM 225 O PRO A 16 -5.735 5.861 -19.201 1.00 50.00 O ATOM 226 CB PRO A 16 -5.903 9.252 -20.154 1.00 50.00 C ATOM 227 CG PRO A 16 -6.616 8.898 -21.416 1.00 50.00 C ATOM 228 CD PRO A 16 -5.657 8.021 -22.224 1.00 50.00 C ATOM 0 HA PRO A 16 -4.080 8.325 -19.345 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -6.606 9.428 -19.340 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -5.318 10.164 -20.274 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -7.542 8.365 -21.202 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -6.886 9.795 -21.974 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -6.190 7.235 -22.760 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -5.115 8.604 -22.969 1.00 50.00 H new ATOM 236 N TYR A 17 -6.231 7.559 -17.807 1.00 25.00 N ATOM 237 CA TYR A 17 -6.897 6.688 -16.850 1.00 25.00 C ATOM 238 C TYR A 17 -8.342 6.485 -17.221 1.00 25.00 C ATOM 239 O TYR A 17 -9.088 7.434 -17.460 1.00 25.00 O ATOM 240 CB TYR A 17 -6.863 7.271 -15.434 1.00 25.00 C ATOM 241 CG TYR A 17 -7.068 6.189 -14.377 1.00 25.00 C ATOM 242 CD1 TYR A 17 -7.201 4.831 -14.721 1.00 25.00 C ATOM 243 CD2 TYR A 17 -7.102 6.557 -13.030 1.00 25.00 C ATOM 244 CE1 TYR A 17 -7.368 3.863 -13.721 1.00 50.00 C ATOM 245 CE2 TYR A 17 -7.269 5.584 -12.038 1.00 25.00 C ATOM 246 CZ TYR A 17 -7.403 4.240 -12.381 1.00 50.00 C ATOM 247 OH TYR A 17 -7.567 3.287 -11.397 1.00 50.00 O ATOM 0 H TYR A 17 -6.214 8.546 -17.550 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.358 5.741 -16.873 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.907 7.767 -15.267 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.638 8.030 -15.334 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -7.174 4.534 -15.759 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -6.999 7.596 -12.753 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.470 2.822 -13.991 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -7.294 5.877 -10.999 1.00 25.00 H new ATOM 0 HH TYR A 17 -7.332 3.672 -10.527 1.00 50.00 H new ATOM 257 N ASP A 18 -8.728 5.238 -17.225 1.00 25.00 N ATOM 258 CA ASP A 18 -10.086 4.864 -17.518 1.00 25.00 C ATOM 259 C ASP A 18 -10.476 3.727 -16.592 1.00 25.00 C ATOM 260 O ASP A 18 -9.880 2.652 -16.640 1.00 25.00 O ATOM 261 CB ASP A 18 -10.192 4.438 -18.975 1.00 50.00 C ATOM 262 CG ASP A 18 -10.166 5.662 -19.887 1.00 50.00 C ATOM 263 OD1 ASP A 18 -10.276 6.763 -19.373 1.00 50.00 O ATOM 264 OD2 ASP A 18 -10.036 5.479 -21.086 1.00 50.00 O ATOM 0 H ASP A 18 -8.110 4.452 -17.025 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.761 5.705 -17.361 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -9.368 3.771 -19.227 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.114 3.879 -19.131 1.00 50.00 H new ATOM 270 N GLU A 19 -11.461 3.964 -15.738 1.00 25.00 N ATOM 271 CA GLU A 19 -11.889 2.932 -14.803 1.00 25.00 C ATOM 272 C GLU A 19 -12.307 1.687 -15.570 1.00 25.00 C ATOM 273 O GLU A 19 -12.816 0.724 -14.997 1.00 25.00 O ATOM 274 CB GLU A 19 -13.049 3.438 -13.947 1.00 50.00 C ATOM 275 CG GLU A 19 -12.611 4.685 -13.178 1.00 50.00 C ATOM 276 CD GLU A 19 -13.727 5.145 -12.247 1.00 50.00 C ATOM 277 OE1 GLU A 19 -14.812 4.594 -12.339 1.00 50.00 O ATOM 278 OE2 GLU A 19 -13.482 6.043 -11.458 1.00 50.00 O ATOM 0 H GLU A 19 -11.971 4.845 -15.672 1.00 25.00 H new ATOM 0 HA GLU A 19 -11.057 2.684 -14.144 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -13.906 3.670 -14.579 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -13.367 2.662 -13.251 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -11.712 4.469 -12.601 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -12.358 5.482 -13.877 1.00 50.00 H new ATOM 286 N SER A 20 -12.051 1.712 -16.872 1.00 50.00 N ATOM 287 CA SER A 20 -12.357 0.581 -17.742 1.00 50.00 C ATOM 288 C SER A 20 -11.062 -0.157 -17.999 1.00 50.00 C ATOM 289 O SER A 20 -11.039 -1.282 -18.500 1.00 50.00 O ATOM 290 CB SER A 20 -12.955 1.067 -19.063 1.00 50.00 C ATOM 291 OG SER A 20 -14.287 1.511 -18.841 1.00 50.00 O ATOM 0 H SER A 20 -11.630 2.508 -17.352 1.00 50.00 H new ATOM 0 HA SER A 20 -13.088 -0.074 -17.268 1.00 50.00 H new ATOM 0 HB2 SER A 20 -12.352 1.878 -19.471 1.00 50.00 H new ATOM 0 HB3 SER A 20 -12.946 0.262 -19.798 1.00 50.00 H new ATOM 0 HG SER A 20 -14.672 1.825 -19.686 1.00 50.00 H new ATOM 297 N LYS A 21 -9.987 0.513 -17.619 1.00 16.66 N ATOM 298 CA LYS A 21 -8.649 -0.001 -17.746 1.00 16.66 C ATOM 299 C LYS A 21 -8.117 -0.166 -16.348 1.00 16.66 C ATOM 300 O LYS A 21 -8.224 0.747 -15.531 1.00 16.66 O ATOM 301 CB LYS A 21 -7.808 1.021 -18.510 1.00 16.66 C ATOM 302 CG LYS A 21 -7.005 0.325 -19.599 1.00 16.66 C ATOM 303 CD LYS A 21 -7.932 -0.046 -20.765 1.00 25.00 C ATOM 304 CE LYS A 21 -7.100 -0.452 -21.982 1.00 50.00 C ATOM 305 NZ LYS A 21 -8.011 -0.756 -23.125 1.00 50.00 N ATOM 0 H LYS A 21 -10.029 1.445 -17.207 1.00 16.66 H new ATOM 0 HA LYS A 21 -8.622 -0.950 -18.282 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -8.455 1.779 -18.952 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -7.136 1.536 -17.824 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -6.206 0.979 -19.950 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -6.531 -0.571 -19.199 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -8.589 -0.865 -20.473 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -8.571 0.800 -21.016 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -6.415 0.351 -22.252 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -6.491 -1.325 -21.746 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -7.447 -1.032 -23.954 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -8.648 -1.536 -22.864 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -8.573 0.088 -23.355 1.00 50.00 H new ATOM 318 N PHE A 22 -7.558 -1.314 -16.060 1.00 16.66 N ATOM 319 CA PHE A 22 -7.031 -1.541 -14.741 1.00 16.66 C ATOM 320 C PHE A 22 -5.539 -1.578 -14.798 1.00 16.66 C ATOM 321 O PHE A 22 -4.953 -2.011 -15.785 1.00 16.66 O ATOM 322 CB PHE A 22 -7.569 -2.803 -14.166 1.00 16.66 C ATOM 323 CG PHE A 22 -7.047 -3.925 -14.982 1.00 16.66 C ATOM 324 CD1 PHE A 22 -7.702 -4.286 -16.153 1.00 16.66 C ATOM 325 CD2 PHE A 22 -5.883 -4.572 -14.589 1.00 16.66 C ATOM 326 CE1 PHE A 22 -7.190 -5.306 -16.943 1.00 16.66 C ATOM 327 CE2 PHE A 22 -5.366 -5.598 -15.366 1.00 16.66 C ATOM 328 CZ PHE A 22 -6.018 -5.969 -16.552 1.00 16.66 C ATOM 0 H PHE A 22 -7.457 -2.094 -16.710 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.341 -0.723 -14.091 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -7.262 -2.911 -13.126 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.659 -2.795 -14.178 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -8.607 -3.775 -16.448 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.381 -4.277 -13.680 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -7.693 -5.588 -17.856 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.465 -6.109 -15.060 1.00 16.66 H new ATOM 0 HZ PHE A 22 -5.617 -6.764 -17.163 1.00 16.66 H new ATOM 338 N TYR A 23 -4.934 -1.034 -13.774 1.00 16.66 N ATOM 339 CA TYR A 23 -3.502 -0.909 -13.761 1.00 16.66 C ATOM 340 C TYR A 23 -2.767 -1.613 -12.661 1.00 16.66 C ATOM 341 O TYR A 23 -3.307 -2.146 -11.690 1.00 16.66 O ATOM 342 CB TYR A 23 -3.171 0.542 -13.637 1.00 16.66 C ATOM 343 CG TYR A 23 -3.842 1.261 -14.741 1.00 16.66 C ATOM 344 CD1 TYR A 23 -5.201 1.527 -14.658 1.00 50.00 C ATOM 345 CD2 TYR A 23 -3.109 1.687 -15.834 1.00 50.00 C ATOM 346 CE1 TYR A 23 -5.825 2.215 -15.678 1.00 50.00 C ATOM 347 CE2 TYR A 23 -3.733 2.384 -16.845 1.00 50.00 C ATOM 348 CZ TYR A 23 -5.097 2.650 -16.779 1.00 50.00 C ATOM 349 OH TYR A 23 -5.720 3.349 -17.793 1.00 50.00 O ATOM 0 H TYR A 23 -5.407 -0.674 -12.945 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.177 -1.384 -14.686 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.504 0.928 -12.673 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.092 0.692 -13.685 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -5.767 1.197 -13.800 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -2.052 1.474 -15.894 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -6.884 2.417 -15.621 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -3.160 2.726 -17.694 1.00 50.00 H new ATOM 0 HH TYR A 23 -5.263 4.205 -17.929 1.00 50.00 H new ATOM 359 N ILE A 24 -1.480 -1.507 -12.873 1.00 16.66 N ATOM 360 CA ILE A 24 -0.446 -2.019 -11.993 1.00 16.66 C ATOM 361 C ILE A 24 0.716 -1.034 -12.056 1.00 16.66 C ATOM 362 O ILE A 24 1.075 -0.580 -13.149 1.00 16.66 O ATOM 363 CB ILE A 24 0.053 -3.405 -12.433 1.00 16.66 C ATOM 364 CG1 ILE A 24 0.588 -3.335 -13.866 1.00 16.66 C ATOM 365 CG2 ILE A 24 -1.058 -4.459 -12.351 1.00 16.66 C ATOM 366 CD1 ILE A 24 -0.427 -2.666 -14.802 1.00 16.66 C ATOM 0 H ILE A 24 -1.102 -1.042 -13.698 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.849 -2.124 -10.986 1.00 16.66 H new ATOM 0 HB ILE A 24 0.851 -3.702 -11.753 1.00 16.66 H new ATOM 0 HG12 ILE A 24 1.524 -2.777 -13.881 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.810 -4.340 -14.224 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.667 -5.425 -12.670 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -1.414 -4.533 -11.324 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.883 -4.169 -13.001 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -0.021 -2.630 -15.813 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -1.354 -3.240 -14.804 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -0.629 -1.652 -14.455 1.00 16.66 H new ATOM 378 N GLY A 25 1.279 -0.670 -10.905 1.00 16.66 N ATOM 379 CA GLY A 25 2.368 0.299 -10.890 1.00 16.66 C ATOM 380 C GLY A 25 3.757 -0.344 -10.888 1.00 16.66 C ATOM 381 O GLY A 25 4.109 -1.114 -9.995 1.00 16.66 O ATOM 0 H GLY A 25 1.005 -1.024 -9.989 1.00 16.66 H new ATOM 0 HA2 GLY A 25 2.278 0.948 -11.761 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.268 0.932 -10.009 1.00 16.66 H new ATOM 385 N CYS A 26 4.550 0.045 -11.883 1.00 16.66 N ATOM 386 CA CYS A 26 5.921 -0.396 -12.030 1.00 16.66 C ATOM 387 C CYS A 26 6.630 -0.240 -10.679 1.00 16.66 C ATOM 388 O CYS A 26 6.729 0.870 -10.159 1.00 16.66 O ATOM 389 CB CYS A 26 6.554 0.535 -13.080 1.00 16.66 C ATOM 390 SG CYS A 26 7.888 -0.280 -14.070 1.00 16.66 S ATOM 0 H CYS A 26 4.247 0.685 -12.617 1.00 16.66 H new ATOM 0 HA CYS A 26 5.997 -1.438 -12.340 1.00 16.66 H new ATOM 0 HB2 CYS A 26 5.776 0.892 -13.755 1.00 16.66 H new ATOM 0 HB3 CYS A 26 6.967 1.410 -12.578 1.00 16.66 H new ATOM 395 N ASP A 27 7.102 -1.342 -10.103 1.00 16.66 N ATOM 396 CA ASP A 27 7.766 -1.274 -8.803 1.00 16.66 C ATOM 397 C ASP A 27 8.884 -0.247 -8.832 1.00 16.66 C ATOM 398 O ASP A 27 9.119 0.461 -7.853 1.00 16.66 O ATOM 399 CB ASP A 27 8.339 -2.638 -8.421 1.00 25.00 C ATOM 400 CG ASP A 27 8.797 -2.621 -6.967 1.00 25.00 C ATOM 401 OD1 ASP A 27 9.393 -3.599 -6.544 1.00 25.00 O ATOM 402 OD2 ASP A 27 8.548 -1.632 -6.298 1.00 25.00 O ATOM 0 H ASP A 27 7.040 -2.277 -10.506 1.00 16.66 H new ATOM 0 HA ASP A 27 7.025 -0.978 -8.060 1.00 16.66 H new ATOM 0 HB2 ASP A 27 7.585 -3.412 -8.565 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.177 -2.885 -9.072 1.00 25.00 H new ATOM 408 N ARG A 28 9.570 -0.173 -9.963 1.00 16.66 N ATOM 409 CA ARG A 28 10.663 0.774 -10.121 1.00 16.66 C ATOM 410 C ARG A 28 10.283 1.853 -11.128 1.00 16.66 C ATOM 411 O ARG A 28 10.633 3.021 -10.957 1.00 16.66 O ATOM 412 CB ARG A 28 11.930 0.033 -10.573 1.00 16.66 C ATOM 413 CG ARG A 28 12.578 0.767 -11.751 1.00 16.66 C ATOM 414 CD ARG A 28 13.819 0.006 -12.210 1.00 50.00 C ATOM 415 NE ARG A 28 14.736 -0.181 -11.095 1.00 50.00 N ATOM 416 CZ ARG A 28 15.526 0.806 -10.683 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.488 1.965 -11.282 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.338 0.616 -9.681 1.00 50.00 N ATOM 0 H ARG A 28 9.390 -0.755 -10.781 1.00 16.66 H new ATOM 0 HA ARG A 28 10.862 1.255 -9.163 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.635 -0.035 -9.745 1.00 16.66 H new ATOM 0 HB3 ARG A 28 11.680 -0.987 -10.864 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.868 0.854 -12.573 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.849 1.781 -11.456 1.00 16.66 H new ATOM 0 HD2 ARG A 28 13.530 -0.962 -12.619 1.00 50.00 H new ATOM 0 HD3 ARG A 28 14.315 0.555 -13.010 1.00 50.00 H new ATOM 0 HE ARG A 28 14.773 -1.084 -10.622 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.852 2.113 -12.066 1.00 50.00 H new ATOM 0 HH12 ARG A 28 16.094 2.722 -10.966 1.00 50.00 H new ATOM 0 HH21 ARG A 28 16.367 -0.290 -9.213 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.944 1.373 -9.365 1.00 50.00 H new ATOM 431 N CYS A 29 9.572 1.462 -12.184 1.00 16.66 N ATOM 432 CA CYS A 29 9.172 2.413 -13.193 1.00 16.66 C ATOM 433 C CYS A 29 8.067 3.310 -12.640 1.00 16.66 C ATOM 434 O CYS A 29 7.555 4.195 -13.327 1.00 16.66 O ATOM 435 CB CYS A 29 8.700 1.673 -14.448 1.00 16.66 C ATOM 436 SG CYS A 29 8.583 -0.178 -14.161 1.00 16.66 S ATOM 0 H CYS A 29 9.269 0.503 -12.353 1.00 16.66 H new ATOM 0 HA CYS A 29 10.022 3.038 -13.466 1.00 16.66 H new ATOM 0 HB2 CYS A 29 7.726 2.056 -14.751 1.00 16.66 H new ATOM 0 HB3 CYS A 29 9.390 1.871 -15.268 1.00 16.66 H new ATOM 0 HG CYS A 29 8.301 -0.407 -12.913 1.00 16.66 H new ATOM 441 N GLN A 30 7.715 3.051 -11.384 1.00 16.66 N ATOM 442 CA GLN A 30 6.681 3.799 -10.677 1.00 16.66 C ATOM 443 C GLN A 30 5.576 4.311 -11.605 1.00 16.66 C ATOM 444 O GLN A 30 5.005 5.372 -11.355 1.00 16.66 O ATOM 445 CB GLN A 30 7.327 4.971 -9.926 1.00 16.66 C ATOM 446 CG GLN A 30 7.639 6.128 -10.886 1.00 16.66 C ATOM 447 CD GLN A 30 8.792 6.962 -10.338 1.00 16.66 C ATOM 448 OE1 GLN A 30 8.612 7.725 -9.388 1.00 16.66 O ATOM 449 NE2 GLN A 30 9.973 6.860 -10.881 1.00 16.66 N ATOM 0 H GLN A 30 8.142 2.312 -10.825 1.00 16.66 H new ATOM 0 HA GLN A 30 6.204 3.115 -9.975 1.00 16.66 H new ATOM 0 HB2 GLN A 30 6.658 5.317 -9.138 1.00 16.66 H new ATOM 0 HB3 GLN A 30 8.245 4.637 -9.442 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.898 5.736 -11.870 1.00 16.66 H new ATOM 0 HG3 GLN A 30 6.756 6.753 -11.015 1.00 16.66 H new ATOM 0 HE21 GLN A 30 10.120 6.227 -11.668 1.00 16.66 H new ATOM 0 HE22 GLN A 30 10.750 7.413 -10.519 1.00 16.66 H new ATOM 458 N ASN A 31 5.245 3.553 -12.657 1.00 16.66 N ATOM 459 CA ASN A 31 4.181 3.965 -13.556 1.00 16.66 C ATOM 460 C ASN A 31 3.255 2.811 -13.865 1.00 16.66 C ATOM 461 O ASN A 31 3.488 1.687 -13.424 1.00 16.66 O ATOM 462 CB ASN A 31 4.712 4.601 -14.809 1.00 16.66 C ATOM 463 CG ASN A 31 5.670 3.666 -15.532 1.00 16.66 C ATOM 464 OD1 ASN A 31 5.277 2.583 -15.957 1.00 50.00 O ATOM 465 ND2 ASN A 31 6.915 4.026 -15.696 1.00 50.00 N ATOM 0 H ASN A 31 5.694 2.669 -12.897 1.00 16.66 H new ATOM 0 HA ASN A 31 3.600 4.730 -13.041 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.884 4.860 -15.469 1.00 16.66 H new ATOM 0 HB3 ASN A 31 5.224 5.531 -14.560 1.00 16.66 H new ATOM 0 HD21 ASN A 31 7.566 3.406 -16.179 1.00 50.00 H new ATOM 0 HD22 ASN A 31 7.236 4.927 -15.341 1.00 50.00 H new ATOM 472 N TRP A 32 2.148 3.114 -14.529 1.00 16.66 N ATOM 473 CA TRP A 32 1.128 2.101 -14.764 1.00 16.66 C ATOM 474 C TRP A 32 0.762 1.814 -16.209 1.00 16.66 C ATOM 475 O TRP A 32 0.755 2.697 -17.066 1.00 16.66 O ATOM 476 CB TRP A 32 -0.130 2.620 -14.147 1.00 16.66 C ATOM 477 CG TRP A 32 0.247 3.897 -13.594 1.00 16.66 C ATOM 478 CD1 TRP A 32 0.297 5.060 -14.237 1.00 16.66 C ATOM 479 CD2 TRP A 32 0.737 4.104 -12.308 1.00 16.66 C ATOM 480 NE1 TRP A 32 0.775 6.015 -13.369 1.00 16.66 N ATOM 481 CE2 TRP A 32 1.070 5.450 -12.149 1.00 16.66 C ATOM 482 CE3 TRP A 32 0.901 3.232 -11.267 1.00 16.66 C ATOM 483 CZ2 TRP A 32 1.572 5.909 -10.959 1.00 16.66 C ATOM 484 CZ3 TRP A 32 1.393 3.672 -10.087 1.00 16.66 C ATOM 485 CH2 TRP A 32 1.739 5.004 -9.917 1.00 16.66 C ATOM 0 H TRP A 32 1.935 4.036 -14.909 1.00 16.66 H new ATOM 0 HA TRP A 32 1.542 1.179 -14.356 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -0.923 2.725 -14.888 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -0.502 1.946 -13.375 1.00 16.66 H new ATOM 0 HD1 TRP A 32 0.011 5.227 -15.265 1.00 16.66 H new ATOM 0 HE1 TRP A 32 0.894 7.002 -13.597 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.637 2.192 -11.388 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.832 6.950 -10.834 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 1.518 2.979 -9.268 1.00 16.66 H new ATOM 0 HH2 TRP A 32 2.140 5.340 -8.972 1.00 16.66 H new ATOM 496 N TYR A 33 0.335 0.580 -16.414 1.00 16.66 N ATOM 497 CA TYR A 33 -0.194 0.150 -17.709 1.00 16.66 C ATOM 498 C TYR A 33 -1.380 -0.780 -17.489 1.00 16.66 C ATOM 499 O TYR A 33 -1.569 -1.297 -16.387 1.00 16.66 O ATOM 500 CB TYR A 33 0.859 -0.596 -18.527 1.00 16.66 C ATOM 501 CG TYR A 33 2.211 -0.304 -17.963 1.00 16.66 C ATOM 502 CD1 TYR A 33 2.939 0.810 -18.391 1.00 16.66 C ATOM 503 CD2 TYR A 33 2.729 -1.151 -16.994 1.00 16.66 C ATOM 504 CE1 TYR A 33 4.188 1.073 -17.843 1.00 16.66 C ATOM 505 CE2 TYR A 33 3.975 -0.897 -16.447 1.00 16.66 C ATOM 506 CZ TYR A 33 4.714 0.222 -16.869 1.00 50.00 C ATOM 507 OH TYR A 33 5.952 0.488 -16.326 1.00 50.00 O ATOM 0 H TYR A 33 0.342 -0.149 -15.701 1.00 16.66 H new ATOM 0 HA TYR A 33 -0.496 1.043 -18.257 1.00 16.66 H new ATOM 0 HB2 TYR A 33 0.665 -1.668 -18.502 1.00 16.66 H new ATOM 0 HB3 TYR A 33 0.812 -0.288 -19.571 1.00 16.66 H new ATOM 0 HD1 TYR A 33 2.531 1.465 -19.147 1.00 16.66 H new ATOM 0 HD2 TYR A 33 2.160 -2.009 -16.666 1.00 16.66 H new ATOM 0 HE1 TYR A 33 4.751 1.934 -18.170 1.00 16.66 H new ATOM 0 HE2 TYR A 33 4.380 -1.559 -15.696 1.00 16.66 H new ATOM 0 HH TYR A 33 6.028 1.447 -16.139 1.00 50.00 H new ATOM 517 N HIS A 34 -2.155 -1.036 -18.544 1.00 16.66 N ATOM 518 CA HIS A 34 -3.250 -1.970 -18.423 1.00 16.66 C ATOM 519 C HIS A 34 -2.625 -3.340 -18.366 1.00 16.66 C ATOM 520 O HIS A 34 -1.626 -3.602 -19.041 1.00 16.66 O ATOM 521 CB HIS A 34 -4.202 -1.879 -19.618 1.00 16.66 C ATOM 522 CG HIS A 34 -4.147 -0.484 -20.143 1.00 16.66 C ATOM 523 ND1 HIS A 34 -4.223 -0.185 -21.488 1.00 16.66 N ATOM 524 CD2 HIS A 34 -3.989 0.705 -19.498 1.00 16.66 C ATOM 525 CE1 HIS A 34 -4.108 1.148 -21.608 1.00 16.66 C ATOM 526 NE2 HIS A 34 -3.962 1.742 -20.423 1.00 16.66 N ATOM 0 H HIS A 34 -2.041 -0.616 -19.467 1.00 16.66 H new ATOM 0 HA HIS A 34 -3.842 -1.752 -17.534 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -3.912 -2.590 -20.392 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -5.218 -2.133 -19.317 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -3.898 0.824 -18.428 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -4.131 1.675 -22.550 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -3.854 2.739 -20.236 1.00 16.66 H new ATOM 534 N GLY A 35 -3.168 -4.201 -17.549 1.00 16.66 N ATOM 535 CA GLY A 35 -2.590 -5.521 -17.414 1.00 16.66 C ATOM 536 C GLY A 35 -2.190 -6.090 -18.762 1.00 16.66 C ATOM 537 O GLY A 35 -1.083 -6.604 -18.924 1.00 16.66 O ATOM 0 H GLY A 35 -3.993 -4.024 -16.975 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -1.716 -5.473 -16.764 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -3.308 -6.187 -16.935 1.00 16.66 H new ATOM 541 N ARG A 36 -3.079 -5.985 -19.731 1.00 16.66 N ATOM 542 CA ARG A 36 -2.775 -6.487 -21.057 1.00 16.66 C ATOM 543 C ARG A 36 -1.891 -5.502 -21.786 1.00 16.66 C ATOM 544 O ARG A 36 -1.220 -5.858 -22.755 1.00 16.66 O ATOM 545 CB ARG A 36 -4.054 -6.769 -21.867 1.00 16.66 C ATOM 546 CG ARG A 36 -5.145 -5.725 -21.562 1.00 16.66 C ATOM 547 CD ARG A 36 -4.984 -4.505 -22.478 1.00 50.00 C ATOM 548 NE ARG A 36 -5.722 -4.703 -23.725 1.00 50.00 N ATOM 549 CZ ARG A 36 -5.110 -5.077 -24.848 1.00 50.00 C ATOM 550 NH1 ARG A 36 -3.822 -5.290 -24.856 1.00 50.00 N ATOM 551 NH2 ARG A 36 -5.801 -5.232 -25.943 1.00 50.00 N ATOM 0 H ARG A 36 -4.002 -5.564 -19.629 1.00 16.66 H new ATOM 0 HA ARG A 36 -2.246 -7.434 -20.948 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -3.823 -6.758 -22.932 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -4.425 -7.767 -21.631 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -6.131 -6.167 -21.704 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -5.081 -5.416 -20.519 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -5.347 -3.611 -21.971 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -3.928 -4.342 -22.695 1.00 50.00 H new ATOM 0 HE ARG A 36 -6.731 -4.551 -23.735 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -3.280 -5.170 -24.000 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -3.358 -5.576 -25.718 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -6.808 -5.067 -25.939 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -5.335 -5.518 -26.804 1.00 50.00 H new ATOM 564 N CYS A 37 -1.883 -4.261 -21.324 1.00 16.66 N ATOM 565 CA CYS A 37 -1.059 -3.266 -21.968 1.00 16.66 C ATOM 566 C CYS A 37 0.358 -3.801 -22.082 1.00 16.66 C ATOM 567 O CYS A 37 1.109 -3.436 -22.988 1.00 16.66 O ATOM 568 CB CYS A 37 -1.054 -1.954 -21.187 1.00 16.66 C ATOM 569 SG CYS A 37 -0.667 -0.562 -22.319 1.00 16.66 S ATOM 0 H CYS A 37 -2.425 -3.930 -20.526 1.00 16.66 H new ATOM 0 HA CYS A 37 -1.469 -3.062 -22.957 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -2.025 -1.795 -20.718 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -0.317 -1.999 -20.386 1.00 16.66 H new ATOM 0 HG CYS A 37 0.252 0.188 -21.787 1.00 16.66 H new ATOM 574 N VAL A 38 0.707 -4.675 -21.144 1.00 16.66 N ATOM 575 CA VAL A 38 2.033 -5.279 -21.115 1.00 16.66 C ATOM 576 C VAL A 38 1.942 -6.786 -21.313 1.00 16.66 C ATOM 577 O VAL A 38 2.931 -7.506 -21.167 1.00 16.66 O ATOM 578 CB VAL A 38 2.710 -4.944 -19.790 1.00 16.66 C ATOM 579 CG1 VAL A 38 2.660 -3.437 -19.596 1.00 16.66 C ATOM 580 CG2 VAL A 38 1.975 -5.606 -18.627 1.00 16.66 C ATOM 0 H VAL A 38 0.089 -4.981 -20.393 1.00 16.66 H new ATOM 0 HA VAL A 38 2.631 -4.875 -21.932 1.00 16.66 H new ATOM 0 HB VAL A 38 3.738 -5.307 -19.812 1.00 16.66 H new ATOM 0 HG11 VAL A 38 3.140 -3.175 -18.653 1.00 16.66 H new ATOM 0 HG12 VAL A 38 3.183 -2.947 -20.417 1.00 16.66 H new ATOM 0 HG13 VAL A 38 1.621 -3.107 -19.579 1.00 16.66 H new ATOM 0 HG21 VAL A 38 2.474 -5.355 -17.691 1.00 16.66 H new ATOM 0 HG22 VAL A 38 0.946 -5.249 -18.597 1.00 16.66 H new ATOM 0 HG23 VAL A 38 1.980 -6.688 -18.762 1.00 16.66 H new ATOM 590 N GLY A 39 0.753 -7.247 -21.674 1.00 16.66 N ATOM 591 CA GLY A 39 0.532 -8.667 -21.930 1.00 16.66 C ATOM 592 C GLY A 39 0.463 -9.485 -20.651 1.00 16.66 C ATOM 593 O GLY A 39 1.083 -10.544 -20.552 1.00 16.66 O ATOM 0 H GLY A 39 -0.073 -6.662 -21.797 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -0.396 -8.792 -22.488 1.00 16.66 H new ATOM 0 HA3 GLY A 39 1.336 -9.049 -22.559 1.00 16.66 H new ATOM 597 N ILE A 40 -0.288 -8.998 -19.674 1.00 16.66 N ATOM 598 CA ILE A 40 -0.419 -9.711 -18.409 1.00 16.66 C ATOM 599 C ILE A 40 -1.856 -10.166 -18.190 1.00 16.66 C ATOM 600 O ILE A 40 -2.772 -9.747 -18.898 1.00 16.66 O ATOM 601 CB ILE A 40 0.034 -8.814 -17.250 1.00 16.66 C ATOM 602 CG1 ILE A 40 0.950 -9.622 -16.319 1.00 16.66 C ATOM 603 CG2 ILE A 40 -1.175 -8.303 -16.463 1.00 16.66 C ATOM 604 CD1 ILE A 40 1.096 -8.910 -14.975 1.00 16.66 C ATOM 0 H ILE A 40 -0.810 -8.124 -19.729 1.00 16.66 H new ATOM 0 HA ILE A 40 0.218 -10.595 -18.445 1.00 16.66 H new ATOM 0 HB ILE A 40 0.573 -7.957 -17.653 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.538 -10.620 -16.167 1.00 16.66 H new ATOM 0 HG13 ILE A 40 1.929 -9.748 -16.780 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -0.835 -7.668 -15.645 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -1.822 -7.727 -17.124 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -1.730 -9.149 -16.059 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.748 -9.492 -14.324 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.529 -7.922 -15.132 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.116 -8.807 -14.509 1.00 16.66 H new ATOM 616 N LEU A 41 -2.039 -11.026 -17.199 1.00 16.66 N ATOM 617 CA LEU A 41 -3.360 -11.541 -16.876 1.00 16.66 C ATOM 618 C LEU A 41 -4.284 -10.434 -16.424 1.00 16.66 C ATOM 619 O LEU A 41 -3.846 -9.353 -16.051 1.00 16.66 O ATOM 620 CB LEU A 41 -3.277 -12.593 -15.777 1.00 25.00 C ATOM 621 CG LEU A 41 -2.294 -13.696 -16.183 1.00 25.00 C ATOM 622 CD1 LEU A 41 -2.229 -14.749 -15.076 1.00 50.00 C ATOM 623 CD2 LEU A 41 -2.762 -14.356 -17.486 1.00 50.00 C ATOM 0 H LEU A 41 -1.290 -11.381 -16.605 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.760 -11.992 -17.784 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.954 -12.132 -14.844 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -4.263 -13.021 -15.596 1.00 25.00 H new ATOM 0 HG LEU A 41 -1.307 -13.260 -16.335 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -1.530 -15.535 -15.362 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.892 -14.283 -14.150 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -3.219 -15.180 -14.926 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.059 -15.139 -17.770 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.751 -14.791 -17.339 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.809 -13.607 -18.277 1.00 50.00 H new ATOM 635 N GLN A 42 -5.573 -10.718 -16.457 1.00 16.66 N ATOM 636 CA GLN A 42 -6.555 -9.746 -16.028 1.00 16.66 C ATOM 637 C GLN A 42 -6.636 -9.764 -14.520 1.00 16.66 C ATOM 638 O GLN A 42 -6.457 -8.748 -13.851 1.00 16.66 O ATOM 639 CB GLN A 42 -7.927 -10.066 -16.616 1.00 16.66 C ATOM 640 CG GLN A 42 -8.992 -9.298 -15.833 1.00 16.66 C ATOM 641 CD GLN A 42 -8.693 -7.808 -15.882 1.00 25.00 C ATOM 642 OE1 GLN A 42 -9.399 -7.050 -16.546 1.00 25.00 O ATOM 643 NE2 GLN A 42 -7.671 -7.349 -15.220 1.00 25.00 N ATOM 0 H GLN A 42 -5.960 -11.607 -16.774 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.253 -8.759 -16.378 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -7.960 -9.788 -17.669 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.119 -11.138 -16.563 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -9.978 -9.494 -16.254 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.013 -9.640 -14.798 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -7.091 -7.985 -14.672 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -7.450 -6.354 -15.249 1.00 25.00 H new ATOM 652 N SER A 43 -6.894 -10.946 -13.995 1.00 16.66 N ATOM 653 CA SER A 43 -6.986 -11.118 -12.569 1.00 16.66 C ATOM 654 C SER A 43 -5.687 -10.657 -11.946 1.00 16.66 C ATOM 655 O SER A 43 -5.597 -10.461 -10.737 1.00 16.66 O ATOM 656 CB SER A 43 -7.262 -12.580 -12.217 1.00 50.00 C ATOM 657 OG SER A 43 -8.482 -12.985 -12.823 1.00 50.00 O ATOM 0 H SER A 43 -7.042 -11.796 -14.538 1.00 16.66 H new ATOM 0 HA SER A 43 -7.814 -10.525 -12.180 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.443 -13.211 -12.563 1.00 50.00 H new ATOM 0 HB3 SER A 43 -7.322 -12.701 -11.135 1.00 50.00 H new ATOM 0 HG SER A 43 -8.662 -13.922 -12.601 1.00 50.00 H new ATOM 663 N GLU A 44 -4.682 -10.489 -12.803 1.00 16.66 N ATOM 664 CA GLU A 44 -3.370 -10.057 -12.360 1.00 16.66 C ATOM 665 C GLU A 44 -3.497 -8.982 -11.311 1.00 16.66 C ATOM 666 O GLU A 44 -2.924 -9.061 -10.240 1.00 16.66 O ATOM 667 CB GLU A 44 -2.594 -9.484 -13.549 1.00 16.66 C ATOM 668 CG GLU A 44 -3.154 -8.097 -13.933 1.00 16.66 C ATOM 669 CD GLU A 44 -2.579 -7.019 -13.022 1.00 25.00 C ATOM 670 OE1 GLU A 44 -3.166 -5.950 -12.959 1.00 50.00 O ATOM 671 OE2 GLU A 44 -1.563 -7.276 -12.398 1.00 50.00 O ATOM 0 H GLU A 44 -4.757 -10.647 -13.808 1.00 16.66 H new ATOM 0 HA GLU A 44 -2.846 -10.916 -11.940 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -1.537 -9.400 -13.296 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -2.666 -10.161 -14.400 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -2.908 -7.874 -14.971 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -4.241 -8.104 -13.857 1.00 16.66 H new ATOM 679 N ALA A 45 -4.254 -7.979 -11.649 1.00 16.66 N ATOM 680 CA ALA A 45 -4.470 -6.855 -10.788 1.00 16.66 C ATOM 681 C ALA A 45 -4.989 -7.293 -9.416 1.00 16.66 C ATOM 682 O ALA A 45 -4.651 -6.696 -8.395 1.00 16.66 O ATOM 683 CB ALA A 45 -5.460 -5.943 -11.513 1.00 25.00 C ATOM 0 H ALA A 45 -4.744 -7.919 -12.541 1.00 16.66 H new ATOM 0 HA ALA A 45 -3.538 -6.326 -10.588 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -5.662 -5.065 -10.899 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -5.035 -5.629 -12.466 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -6.390 -6.484 -11.691 1.00 25.00 H new ATOM 689 N GLU A 46 -5.823 -8.325 -9.402 1.00 16.66 N ATOM 690 CA GLU A 46 -6.401 -8.824 -8.153 1.00 16.66 C ATOM 691 C GLU A 46 -5.566 -9.903 -7.454 1.00 16.66 C ATOM 692 O GLU A 46 -5.926 -10.336 -6.358 1.00 16.66 O ATOM 693 CB GLU A 46 -7.804 -9.370 -8.417 1.00 25.00 C ATOM 694 CG GLU A 46 -8.706 -8.241 -8.922 1.00 25.00 C ATOM 695 CD GLU A 46 -10.129 -8.758 -9.110 1.00 25.00 C ATOM 696 OE1 GLU A 46 -11.008 -7.943 -9.335 1.00 50.00 O ATOM 697 OE2 GLU A 46 -10.317 -9.960 -9.024 1.00 50.00 O ATOM 0 H GLU A 46 -6.116 -8.834 -10.236 1.00 16.66 H new ATOM 0 HA GLU A 46 -6.427 -7.969 -7.477 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -7.761 -10.172 -9.154 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -8.217 -9.798 -7.504 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -8.701 -7.414 -8.212 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -8.323 -7.852 -9.866 1.00 25.00 H new ATOM 705 N LEU A 47 -4.512 -10.396 -8.094 1.00 16.66 N ATOM 706 CA LEU A 47 -3.734 -11.497 -7.502 1.00 16.66 C ATOM 707 C LEU A 47 -2.290 -11.156 -7.157 1.00 16.66 C ATOM 708 O LEU A 47 -1.674 -11.843 -6.343 1.00 16.66 O ATOM 709 CB LEU A 47 -3.748 -12.663 -8.484 1.00 16.66 C ATOM 710 CG LEU A 47 -3.437 -12.110 -9.881 1.00 16.66 C ATOM 711 CD1 LEU A 47 -1.918 -11.964 -10.073 1.00 16.66 C ATOM 712 CD2 LEU A 47 -4.036 -13.031 -10.950 1.00 16.66 C ATOM 0 H LEU A 47 -4.176 -10.067 -8.999 1.00 16.66 H new ATOM 0 HA LEU A 47 -4.210 -11.737 -6.551 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -3.009 -13.412 -8.197 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -4.720 -13.156 -8.477 1.00 16.66 H new ATOM 0 HG LEU A 47 -3.886 -11.122 -9.982 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -1.713 -11.571 -11.069 1.00 16.66 H new ATOM 0 HD12 LEU A 47 -1.521 -11.279 -9.324 1.00 16.66 H new ATOM 0 HD13 LEU A 47 -1.442 -12.938 -9.963 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -3.812 -12.633 -11.940 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -3.606 -14.028 -10.854 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -5.116 -13.087 -10.818 1.00 16.66 H new ATOM 724 N ILE A 48 -1.740 -10.131 -7.763 1.00 16.66 N ATOM 725 CA ILE A 48 -0.356 -9.771 -7.480 1.00 16.66 C ATOM 726 C ILE A 48 -0.288 -8.855 -6.275 1.00 16.66 C ATOM 727 O ILE A 48 -1.307 -8.395 -5.758 1.00 16.66 O ATOM 728 CB ILE A 48 0.279 -9.066 -8.681 1.00 25.00 C ATOM 729 CG1 ILE A 48 -0.810 -8.300 -9.421 1.00 25.00 C ATOM 730 CG2 ILE A 48 0.930 -10.083 -9.627 1.00 25.00 C ATOM 731 CD1 ILE A 48 -0.734 -6.831 -9.080 1.00 25.00 C ATOM 0 H ILE A 48 -2.212 -9.536 -8.444 1.00 16.66 H new ATOM 0 HA ILE A 48 0.194 -10.689 -7.274 1.00 16.66 H new ATOM 0 HB ILE A 48 1.054 -8.384 -8.332 1.00 25.00 H new ATOM 0 HG12 ILE A 48 -0.696 -8.438 -10.496 1.00 25.00 H new ATOM 0 HG13 ILE A 48 -1.790 -8.694 -9.151 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.375 -9.560 -10.473 1.00 25.00 H new ATOM 0 HG22 ILE A 48 1.705 -10.633 -9.093 1.00 25.00 H new ATOM 0 HG23 ILE A 48 0.174 -10.780 -9.988 1.00 25.00 H new ATOM 0 HD11 ILE A 48 -1.517 -6.292 -9.614 1.00 25.00 H new ATOM 0 HD12 ILE A 48 -0.871 -6.699 -8.007 1.00 25.00 H new ATOM 0 HD13 ILE A 48 0.240 -6.439 -9.373 1.00 25.00 H new ATOM 743 N ASP A 49 0.925 -8.621 -5.827 1.00 25.00 N ATOM 744 CA ASP A 49 1.162 -7.786 -4.671 1.00 25.00 C ATOM 745 C ASP A 49 2.645 -7.467 -4.586 1.00 25.00 C ATOM 746 O ASP A 49 3.166 -7.057 -3.549 1.00 25.00 O ATOM 747 CB ASP A 49 0.688 -8.539 -3.441 1.00 25.00 C ATOM 748 CG ASP A 49 1.009 -7.755 -2.174 1.00 25.00 C ATOM 749 OD1 ASP A 49 0.235 -6.876 -1.833 1.00 50.00 O ATOM 750 OD2 ASP A 49 2.024 -8.044 -1.563 1.00 50.00 O ATOM 0 H ASP A 49 1.771 -9.002 -6.251 1.00 25.00 H new ATOM 0 HA ASP A 49 0.617 -6.845 -4.743 1.00 25.00 H new ATOM 0 HB2 ASP A 49 -0.386 -8.712 -3.506 1.00 25.00 H new ATOM 0 HB3 ASP A 49 1.166 -9.518 -3.400 1.00 25.00 H new ATOM 756 N GLU A 50 3.300 -7.656 -5.722 1.00 16.66 N ATOM 757 CA GLU A 50 4.712 -7.401 -5.878 1.00 16.66 C ATOM 758 C GLU A 50 4.969 -7.263 -7.364 1.00 16.66 C ATOM 759 O GLU A 50 6.052 -7.567 -7.862 1.00 16.66 O ATOM 760 CB GLU A 50 5.536 -8.558 -5.300 1.00 50.00 C ATOM 761 CG GLU A 50 5.262 -9.836 -6.096 1.00 50.00 C ATOM 762 CD GLU A 50 5.956 -11.021 -5.430 1.00 50.00 C ATOM 763 OE1 GLU A 50 6.682 -10.795 -4.476 1.00 50.00 O ATOM 764 OE2 GLU A 50 5.747 -12.133 -5.883 1.00 50.00 O ATOM 0 H GLU A 50 2.851 -7.997 -6.572 1.00 16.66 H new ATOM 0 HA GLU A 50 5.004 -6.497 -5.344 1.00 16.66 H new ATOM 0 HB2 GLU A 50 6.598 -8.315 -5.338 1.00 50.00 H new ATOM 0 HB3 GLU A 50 5.281 -8.710 -4.251 1.00 50.00 H new ATOM 0 HG2 GLU A 50 4.189 -10.017 -6.152 1.00 50.00 H new ATOM 0 HG3 GLU A 50 5.620 -9.722 -7.119 1.00 50.00 H new ATOM 772 N TYR A 51 3.933 -6.799 -8.067 1.00 16.66 N ATOM 773 CA TYR A 51 4.009 -6.620 -9.495 1.00 16.66 C ATOM 774 C TYR A 51 4.981 -5.531 -9.828 1.00 16.66 C ATOM 775 O TYR A 51 5.133 -4.550 -9.099 1.00 16.66 O ATOM 776 CB TYR A 51 2.648 -6.252 -10.088 1.00 16.66 C ATOM 777 CG TYR A 51 2.867 -5.669 -11.472 1.00 16.66 C ATOM 778 CD1 TYR A 51 3.270 -4.332 -11.610 1.00 16.66 C ATOM 779 CD2 TYR A 51 2.697 -6.467 -12.610 1.00 16.66 C ATOM 780 CE1 TYR A 51 3.496 -3.794 -12.882 1.00 16.66 C ATOM 781 CE2 TYR A 51 2.923 -5.926 -13.883 1.00 16.66 C ATOM 782 CZ TYR A 51 3.322 -4.592 -14.019 1.00 16.66 C ATOM 783 OH TYR A 51 3.535 -4.064 -15.274 1.00 16.66 O ATOM 0 H TYR A 51 3.035 -6.543 -7.657 1.00 16.66 H new ATOM 0 HA TYR A 51 4.338 -7.567 -9.922 1.00 16.66 H new ATOM 0 HB2 TYR A 51 2.009 -7.133 -10.145 1.00 16.66 H new ATOM 0 HB3 TYR A 51 2.139 -5.530 -9.449 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.406 -3.717 -10.733 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.392 -7.498 -12.507 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.804 -2.764 -12.986 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.789 -6.540 -14.761 1.00 16.66 H new ATOM 0 HH TYR A 51 3.313 -3.110 -15.269 1.00 16.66 H new ATOM 793 N VAL A 52 5.608 -5.708 -10.958 1.00 16.66 N ATOM 794 CA VAL A 52 6.555 -4.743 -11.453 1.00 16.66 C ATOM 795 C VAL A 52 6.286 -4.493 -12.913 1.00 16.66 C ATOM 796 O VAL A 52 5.663 -5.312 -13.585 1.00 16.66 O ATOM 797 CB VAL A 52 7.988 -5.214 -11.274 1.00 50.00 C ATOM 798 CG1 VAL A 52 8.908 -4.041 -11.633 1.00 50.00 C ATOM 799 CG2 VAL A 52 8.213 -5.671 -9.816 1.00 50.00 C ATOM 0 H VAL A 52 5.479 -6.521 -11.561 1.00 16.66 H new ATOM 0 HA VAL A 52 6.434 -3.824 -10.879 1.00 16.66 H new ATOM 0 HB VAL A 52 8.204 -6.065 -11.920 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.948 -4.345 -11.515 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.732 -3.744 -12.667 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.699 -3.199 -10.973 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.243 -6.007 -9.695 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.022 -4.838 -9.140 1.00 50.00 H new ATOM 0 HG23 VAL A 52 7.534 -6.491 -9.583 1.00 50.00 H new ATOM 809 N CYS A 53 6.761 -3.370 -13.408 1.00 16.66 N ATOM 810 CA CYS A 53 6.563 -3.045 -14.767 1.00 16.66 C ATOM 811 C CYS A 53 7.550 -3.787 -15.597 1.00 16.66 C ATOM 812 O CYS A 53 8.590 -4.233 -15.111 1.00 16.66 O ATOM 813 CB CYS A 53 6.699 -1.550 -15.000 1.00 16.66 C ATOM 814 SG CYS A 53 8.235 -0.851 -14.214 1.00 16.66 S ATOM 0 H CYS A 53 7.285 -2.678 -12.872 1.00 16.66 H new ATOM 0 HA CYS A 53 5.551 -3.334 -15.052 1.00 16.66 H new ATOM 0 HB2 CYS A 53 6.719 -1.352 -16.072 1.00 16.66 H new ATOM 0 HB3 CYS A 53 5.823 -1.040 -14.598 1.00 16.66 H new ATOM 0 HG CYS A 53 8.104 0.435 -14.073 1.00 16.66 H new ATOM 819 N PRO A 54 7.244 -3.941 -16.822 1.00 16.66 N ATOM 820 CA PRO A 54 8.114 -4.667 -17.748 1.00 16.66 C ATOM 821 C PRO A 54 9.292 -3.803 -18.165 1.00 16.66 C ATOM 822 O PRO A 54 10.393 -4.301 -18.402 1.00 16.66 O ATOM 823 CB PRO A 54 7.151 -4.957 -18.868 1.00 16.66 C ATOM 824 CG PRO A 54 6.307 -3.751 -18.946 1.00 16.66 C ATOM 825 CD PRO A 54 6.026 -3.431 -17.495 1.00 16.66 C ATOM 0 HA PRO A 54 8.587 -5.565 -17.351 1.00 16.66 H new ATOM 0 HB2 PRO A 54 7.675 -5.137 -19.807 1.00 16.66 H new ATOM 0 HB3 PRO A 54 6.556 -5.846 -18.660 1.00 16.66 H new ATOM 0 HG2 PRO A 54 6.822 -2.931 -19.447 1.00 16.66 H new ATOM 0 HG3 PRO A 54 5.388 -3.938 -19.502 1.00 16.66 H new ATOM 0 HD2 PRO A 54 5.888 -2.362 -17.333 1.00 16.66 H new ATOM 0 HD3 PRO A 54 5.124 -3.927 -17.136 1.00 16.66 H new ATOM 833 N GLN A 55 9.060 -2.497 -18.203 1.00 16.66 N ATOM 834 CA GLN A 55 10.116 -1.560 -18.532 1.00 16.66 C ATOM 835 C GLN A 55 11.109 -1.520 -17.381 1.00 16.66 C ATOM 836 O GLN A 55 12.307 -1.311 -17.579 1.00 16.66 O ATOM 837 CB GLN A 55 9.536 -0.164 -18.778 1.00 16.66 C ATOM 838 CG GLN A 55 8.647 -0.197 -20.022 1.00 16.66 C ATOM 839 CD GLN A 55 8.042 1.181 -20.270 1.00 50.00 C ATOM 840 OE1 GLN A 55 8.001 2.013 -19.365 1.00 50.00 O ATOM 841 NE2 GLN A 55 7.569 1.470 -21.451 1.00 50.00 N ATOM 0 H GLN A 55 8.154 -2.069 -18.011 1.00 16.66 H new ATOM 0 HA GLN A 55 10.619 -1.883 -19.444 1.00 16.66 H new ATOM 0 HB2 GLN A 55 8.958 0.160 -17.912 1.00 16.66 H new ATOM 0 HB3 GLN A 55 10.341 0.558 -18.912 1.00 16.66 H new ATOM 0 HG2 GLN A 55 9.231 -0.507 -20.888 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.854 -0.933 -19.892 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.605 0.777 -22.198 1.00 50.00 H new ATOM 0 HE22 GLN A 55 7.163 2.389 -21.627 1.00 50.00 H new ATOM 850 N CYS A 56 10.594 -1.731 -16.169 1.00 16.66 N ATOM 851 CA CYS A 56 11.435 -1.726 -14.978 1.00 16.66 C ATOM 852 C CYS A 56 12.273 -3.002 -14.912 1.00 16.66 C ATOM 853 O CYS A 56 13.492 -2.951 -14.737 1.00 16.66 O ATOM 854 CB CYS A 56 10.581 -1.646 -13.704 1.00 16.66 C ATOM 855 SG CYS A 56 8.951 -0.845 -14.027 1.00 16.66 S ATOM 0 H CYS A 56 9.605 -1.906 -15.990 1.00 16.66 H new ATOM 0 HA CYS A 56 12.084 -0.853 -15.040 1.00 16.66 H new ATOM 0 HB2 CYS A 56 10.422 -2.649 -13.309 1.00 16.66 H new ATOM 0 HB3 CYS A 56 11.118 -1.084 -12.940 1.00 16.66 H new ATOM 0 HG CYS A 56 8.936 -0.363 -15.234 1.00 16.66 H new ATOM 860 N GLN A 57 11.604 -4.146 -15.034 1.00 16.66 N ATOM 861 CA GLN A 57 12.280 -5.437 -14.968 1.00 16.66 C ATOM 862 C GLN A 57 13.452 -5.485 -15.937 1.00 16.66 C ATOM 863 O GLN A 57 14.465 -6.130 -15.669 1.00 16.66 O ATOM 864 CB GLN A 57 11.298 -6.563 -15.296 1.00 25.00 C ATOM 865 CG GLN A 57 11.945 -7.910 -14.965 1.00 25.00 C ATOM 866 CD GLN A 57 11.000 -9.051 -15.329 1.00 50.00 C ATOM 867 OE1 GLN A 57 10.716 -9.271 -16.507 1.00 50.00 O ATOM 868 NE2 GLN A 57 10.495 -9.795 -14.382 1.00 50.00 N ATOM 0 H GLN A 57 10.596 -4.204 -15.179 1.00 16.66 H new ATOM 0 HA GLN A 57 12.659 -5.570 -13.955 1.00 16.66 H new ATOM 0 HB2 GLN A 57 10.379 -6.438 -14.724 1.00 25.00 H new ATOM 0 HB3 GLN A 57 11.025 -6.527 -16.351 1.00 25.00 H new ATOM 0 HG2 GLN A 57 12.882 -8.016 -15.511 1.00 25.00 H new ATOM 0 HG3 GLN A 57 12.188 -7.954 -13.903 1.00 25.00 H new ATOM 0 HE21 GLN A 57 10.732 -9.610 -13.407 1.00 50.00 H new ATOM 0 HE22 GLN A 57 9.864 -10.561 -14.617 1.00 50.00 H new ATOM 877 N SER A 58 13.307 -4.803 -17.063 1.00 25.00 N ATOM 878 CA SER A 58 14.359 -4.781 -18.067 1.00 25.00 C ATOM 879 C SER A 58 15.685 -4.337 -17.456 1.00 25.00 C ATOM 880 O SER A 58 16.751 -4.750 -17.914 1.00 25.00 O ATOM 881 CB SER A 58 13.977 -3.833 -19.203 1.00 50.00 C ATOM 882 OG SER A 58 14.972 -3.890 -20.216 1.00 50.00 O ATOM 0 H SER A 58 12.477 -4.261 -17.303 1.00 25.00 H new ATOM 0 HA SER A 58 14.477 -5.791 -18.459 1.00 25.00 H new ATOM 0 HB2 SER A 58 13.007 -4.112 -19.614 1.00 50.00 H new ATOM 0 HB3 SER A 58 13.883 -2.815 -18.826 1.00 50.00 H new ATOM 0 HG SER A 58 14.730 -3.284 -20.947 1.00 50.00 H new ATOM 888 N THR A 59 15.624 -3.491 -16.428 1.00 50.00 N ATOM 889 CA THR A 59 16.847 -3.006 -15.790 1.00 50.00 C ATOM 890 C THR A 59 16.670 -2.805 -14.283 1.00 50.00 C ATOM 891 O THR A 59 17.398 -2.022 -13.675 1.00 50.00 O ATOM 892 CB THR A 59 17.272 -1.681 -16.428 1.00 50.00 C ATOM 893 OG1 THR A 59 18.344 -1.121 -15.682 1.00 50.00 O ATOM 894 CG2 THR A 59 16.090 -0.711 -16.431 1.00 50.00 C ATOM 0 H THR A 59 14.758 -3.133 -16.025 1.00 50.00 H new ATOM 0 HA THR A 59 17.616 -3.764 -15.940 1.00 50.00 H new ATOM 0 HB THR A 59 17.595 -1.859 -17.454 1.00 50.00 H new ATOM 0 HG1 THR A 59 18.030 -0.888 -14.783 1.00 50.00 H new ATOM 0 HG21 THR A 59 16.394 0.232 -16.886 1.00 50.00 H new ATOM 0 HG22 THR A 59 15.268 -1.141 -17.003 1.00 50.00 H new ATOM 0 HG23 THR A 59 15.764 -0.531 -15.406 1.00 50.00 H new ATOM 902 N GLU A 60 15.718 -3.510 -13.677 1.00 50.00 N ATOM 903 CA GLU A 60 15.501 -3.372 -12.239 1.00 50.00 C ATOM 904 C GLU A 60 16.814 -3.577 -11.487 1.00 50.00 C ATOM 905 O GLU A 60 17.061 -2.936 -10.466 1.00 50.00 O ATOM 906 CB GLU A 60 14.464 -4.390 -11.759 1.00 50.00 C ATOM 907 CG GLU A 60 14.143 -4.140 -10.284 1.00 50.00 C ATOM 908 CD GLU A 60 13.171 -5.200 -9.775 1.00 50.00 C ATOM 909 OE1 GLU A 60 12.820 -6.075 -10.549 1.00 50.00 O ATOM 910 OE2 GLU A 60 12.792 -5.121 -8.618 1.00 50.00 O ATOM 0 H GLU A 60 15.097 -4.169 -14.146 1.00 50.00 H new ATOM 0 HA GLU A 60 15.129 -2.367 -12.039 1.00 50.00 H new ATOM 0 HB2 GLU A 60 13.557 -4.310 -12.358 1.00 50.00 H new ATOM 0 HB3 GLU A 60 14.845 -5.403 -11.892 1.00 50.00 H new ATOM 0 HG2 GLU A 60 15.060 -4.162 -9.695 1.00 50.00 H new ATOM 0 HG3 GLU A 60 13.709 -3.148 -10.161 1.00 50.00 H new ATOM 918 N ASP A 61 17.653 -4.467 -12.004 1.00 50.00 N ATOM 919 CA ASP A 61 18.943 -4.742 -11.380 1.00 50.00 C ATOM 920 C ASP A 61 18.792 -4.913 -9.871 1.00 50.00 C ATOM 921 O ASP A 61 19.574 -4.365 -9.095 1.00 50.00 O ATOM 922 CB ASP A 61 19.915 -3.597 -11.669 1.00 50.00 C ATOM 923 CG ASP A 61 21.325 -3.989 -11.236 1.00 50.00 C ATOM 924 OD1 ASP A 61 21.525 -5.150 -10.921 1.00 50.00 O ATOM 925 OD2 ASP A 61 22.182 -3.121 -11.226 1.00 50.00 O ATOM 0 H ASP A 61 17.466 -5.008 -12.848 1.00 50.00 H new ATOM 0 HA ASP A 61 19.334 -5.670 -11.798 1.00 50.00 H new ATOM 0 HB2 ASP A 61 19.905 -3.360 -12.733 1.00 50.00 H new ATOM 0 HB3 ASP A 61 19.599 -2.698 -11.139 1.00 50.00 H new ATOM 931 N ALA A 62 17.784 -5.678 -9.462 1.00 50.00 N ATOM 932 CA ALA A 62 17.544 -5.916 -8.043 1.00 50.00 C ATOM 933 C ALA A 62 16.304 -6.784 -7.847 1.00 50.00 C ATOM 934 O ALA A 62 15.958 -7.041 -6.706 1.00 0.00 O ATOM 935 CB ALA A 62 17.359 -4.582 -7.312 1.00 50.00 C ATOM 936 OXT ALA A 62 15.719 -7.178 -8.844 1.00 0.00 O ATOM 0 H ALA A 62 17.125 -6.141 -10.088 1.00 50.00 H new ATOM 0 HA ALA A 62 18.407 -6.438 -7.630 1.00 50.00 H new ATOM 0 HB1 ALA A 62 17.180 -4.769 -6.253 1.00 50.00 H new ATOM 0 HB2 ALA A 62 18.258 -3.976 -7.427 1.00 50.00 H new ATOM 0 HB3 ALA A 62 16.507 -4.050 -7.735 1.00 50.00 H new TER 942 ALA A 62 ATOM 943 N ALA B 1 2.837 -4.349 -3.761 1.00 0.00 N ATOM 944 CA ALA B 1 3.051 -3.640 -5.053 1.00 0.00 C ATOM 945 C ALA B 1 2.149 -2.416 -5.113 1.00 0.00 C ATOM 946 O ALA B 1 1.231 -2.268 -4.306 1.00 0.00 O ATOM 947 CB ALA B 1 2.719 -4.584 -6.214 1.00 0.00 C ATOM 0 H1 ALA B 1 3.291 -5.284 -3.798 1.00 0.00 H new ATOM 0 H2 ALA B 1 3.253 -3.793 -2.987 1.00 0.00 H new ATOM 0 H3 ALA B 1 1.817 -4.466 -3.594 1.00 0.00 H new ATOM 0 HA ALA B 1 4.092 -3.326 -5.130 1.00 0.00 H new ATOM 0 HB1 ALA B 1 2.875 -4.066 -7.160 1.00 0.00 H new ATOM 0 HB2 ALA B 1 3.367 -5.459 -6.168 1.00 0.00 H new ATOM 0 HB3 ALA B 1 1.678 -4.899 -6.140 1.00 0.00 H new ATOM 954 N ARG B 2 2.408 -1.546 -6.082 1.00 0.00 N ATOM 955 CA ARG B 2 1.607 -0.343 -6.248 1.00 0.00 C ATOM 956 C ARG B 2 0.463 -0.594 -7.219 1.00 0.00 C ATOM 957 O ARG B 2 0.139 0.262 -8.043 1.00 0.00 O ATOM 958 CB ARG B 2 2.467 0.812 -6.762 1.00 0.00 C ATOM 959 CG ARG B 2 3.475 1.223 -5.684 1.00 0.00 C ATOM 960 CD ARG B 2 4.149 2.547 -6.072 1.00 0.00 C ATOM 961 NE ARG B 2 5.540 2.316 -6.437 1.00 0.00 N ATOM 962 CZ ARG B 2 5.870 1.909 -7.657 1.00 0.00 C ATOM 963 NH1 ARG B 2 4.939 1.691 -8.546 1.00 0.00 N ATOM 964 NH2 ARG B 2 7.123 1.727 -7.965 1.00 0.00 N ATOM 0 H ARG B 2 3.162 -1.651 -6.760 1.00 0.00 H new ATOM 0 HA ARG B 2 1.198 -0.075 -5.274 1.00 0.00 H new ATOM 0 HB2 ARG B 2 2.992 0.512 -7.669 1.00 0.00 H new ATOM 0 HB3 ARG B 2 1.835 1.660 -7.025 1.00 0.00 H new ATOM 0 HG2 ARG B 2 2.970 1.330 -4.724 1.00 0.00 H new ATOM 0 HG3 ARG B 2 4.228 0.444 -5.563 1.00 0.00 H new ATOM 0 HD2 ARG B 2 3.617 3.003 -6.907 1.00 0.00 H new ATOM 0 HD3 ARG B 2 4.096 3.248 -5.239 1.00 0.00 H new ATOM 0 HE ARG B 2 6.273 2.469 -5.744 1.00 0.00 H new ATOM 0 HH11 ARG B 2 3.959 1.833 -8.303 1.00 0.00 H new ATOM 0 HH12 ARG B 2 5.192 1.378 -9.483 1.00 0.00 H new ATOM 0 HH21 ARG B 2 7.849 1.897 -7.269 1.00 0.00 H new ATOM 0 HH22 ARG B 2 7.378 1.414 -8.902 1.00 0.00 H new ATOM 977 N THR B 3 -0.157 -1.766 -7.116 1.00 0.00 N ATOM 978 CA THR B 3 -1.272 -2.085 -7.993 1.00 0.00 C ATOM 979 C THR B 3 -2.335 -1.008 -7.835 1.00 0.00 C ATOM 980 O THR B 3 -2.764 -0.716 -6.718 1.00 0.00 O ATOM 981 CB THR B 3 -1.854 -3.454 -7.634 1.00 0.00 C ATOM 982 OG1 THR B 3 -0.800 -4.398 -7.518 1.00 0.00 O ATOM 983 CG2 THR B 3 -2.821 -3.903 -8.732 1.00 0.00 C ATOM 0 H THR B 3 0.089 -2.496 -6.447 1.00 0.00 H new ATOM 0 HA THR B 3 -0.929 -2.121 -9.027 1.00 0.00 H new ATOM 0 HB THR B 3 -2.388 -3.385 -6.687 1.00 0.00 H new ATOM 0 HG1 THR B 3 -0.888 -4.885 -6.672 1.00 0.00 H new ATOM 0 HG21 THR B 3 -3.235 -4.878 -8.476 1.00 0.00 H new ATOM 0 HG22 THR B 3 -3.630 -3.178 -8.823 1.00 0.00 H new ATOM 0 HG23 THR B 3 -2.288 -3.973 -9.680 1.00 0.00 H new HETATM 991 N M3L B 4 -2.747 -0.403 -8.945 1.00 0.00 N HETATM 992 CA M3L B 4 -3.748 0.659 -8.888 1.00 0.00 C HETATM 993 CB M3L B 4 -3.092 2.008 -9.225 1.00 0.00 C HETATM 994 CG M3L B 4 -2.256 1.894 -10.497 1.00 0.00 C HETATM 995 CD M3L B 4 -2.110 3.274 -11.158 1.00 0.00 C HETATM 996 CE M3L B 4 -3.477 3.807 -11.623 1.00 0.00 C HETATM 997 NZ M3L B 4 -3.326 4.674 -12.846 1.00 0.00 N HETATM 998 C M3L B 4 -4.906 0.360 -9.839 1.00 0.00 C HETATM 999 O M3L B 4 -4.887 0.732 -11.010 1.00 0.00 O HETATM 1000 CM1 M3L B 4 -2.340 5.758 -12.607 1.00 0.00 C HETATM 1001 CM2 M3L B 4 -4.624 5.292 -13.142 1.00 0.00 C HETATM 1002 CM3 M3L B 4 -2.931 3.857 -14.029 1.00 0.00 C HETATM 0 HM33 M3L B 4 -1.980 3.363 -13.829 1.00 0.00 H new HETATM 0 HM32 M3L B 4 -3.696 3.105 -14.224 1.00 0.00 H new HETATM 0 HM31 M3L B 4 -2.828 4.504 -14.900 1.00 0.00 H new HETATM 0 HM23 M3L B 4 -5.364 4.513 -13.327 1.00 0.00 H new HETATM 0 HM22 M3L B 4 -4.940 5.898 -12.293 1.00 0.00 H new HETATM 0 HM21 M3L B 4 -4.533 5.924 -14.025 1.00 0.00 H new HETATM 0 HM13 M3L B 4 -2.676 6.379 -11.776 1.00 0.00 H new HETATM 0 HM12 M3L B 4 -1.371 5.322 -12.365 1.00 0.00 H new HETATM 0 HM11 M3L B 4 -2.248 6.371 -13.504 1.00 0.00 H new HETATM 0 HG3 M3L B 4 -1.272 1.490 -10.260 1.00 0.00 H new HETATM 0 HG2 M3L B 4 -2.728 1.198 -11.191 1.00 0.00 H new HETATM 0 HE3 M3L B 4 -4.142 2.972 -11.844 1.00 0.00 H new HETATM 0 HE2 M3L B 4 -3.941 4.380 -10.820 1.00 0.00 H new HETATM 0 HD3 M3L B 4 -1.663 3.974 -10.452 1.00 0.00 H new HETATM 0 HD2 M3L B 4 -1.433 3.204 -12.010 1.00 0.00 H new HETATM 0 HB3 M3L B 4 -3.860 2.770 -9.355 1.00 0.00 H new HETATM 0 HB2 M3L B 4 -2.461 2.329 -8.396 1.00 0.00 H new HETATM 0 HA M3L B 4 -4.154 0.711 -7.878 1.00 0.00 H new ATOM 1022 N GLN B 5 -5.914 -0.328 -9.316 1.00 0.00 N ATOM 1023 CA GLN B 5 -7.082 -0.696 -10.110 1.00 0.00 C ATOM 1024 C GLN B 5 -8.146 0.394 -10.059 1.00 0.00 C ATOM 1025 O GLN B 5 -8.120 1.259 -9.185 1.00 0.00 O ATOM 1026 CB GLN B 5 -7.664 -2.006 -9.578 1.00 0.00 C ATOM 1027 CG GLN B 5 -6.663 -3.136 -9.828 1.00 0.00 C ATOM 1028 CD GLN B 5 -6.922 -4.293 -8.872 1.00 0.00 C ATOM 1029 OE1 GLN B 5 -8.021 -4.846 -8.845 1.00 0.00 O ATOM 1030 NE2 GLN B 5 -5.963 -4.690 -8.079 1.00 0.00 N ATOM 0 H GLN B 5 -5.947 -0.643 -8.346 1.00 0.00 H new ATOM 0 HA GLN B 5 -6.770 -0.820 -11.147 1.00 0.00 H new ATOM 0 HB2 GLN B 5 -7.874 -1.919 -8.512 1.00 0.00 H new ATOM 0 HB3 GLN B 5 -8.610 -2.225 -10.073 1.00 0.00 H new ATOM 0 HG2 GLN B 5 -6.744 -3.482 -10.859 1.00 0.00 H new ATOM 0 HG3 GLN B 5 -5.646 -2.766 -9.695 1.00 0.00 H new ATOM 0 HE21 GLN B 5 -5.054 -4.227 -8.106 1.00 0.00 H new ATOM 0 HE22 GLN B 5 -6.123 -5.463 -7.432 1.00 0.00 H new ATOM 1039 N THR B 6 -9.072 0.343 -11.013 1.00 0.00 N ATOM 1040 CA THR B 6 -10.151 1.326 -11.092 1.00 0.00 C ATOM 1041 C THR B 6 -10.557 1.806 -9.702 1.00 0.00 C ATOM 1042 O THR B 6 -11.439 1.228 -9.066 1.00 0.00 O ATOM 1043 CB THR B 6 -11.364 0.706 -11.791 1.00 0.00 C ATOM 1044 OG1 THR B 6 -12.542 1.386 -11.385 1.00 0.00 O ATOM 1045 CG2 THR B 6 -11.470 -0.773 -11.415 1.00 0.00 C ATOM 0 H THR B 6 -9.098 -0.369 -11.743 1.00 0.00 H new ATOM 0 HA THR B 6 -9.792 2.182 -11.663 1.00 0.00 H new ATOM 0 HB THR B 6 -11.247 0.797 -12.871 1.00 0.00 H new ATOM 0 HG1 THR B 6 -12.666 1.277 -10.419 1.00 0.00 H new ATOM 0 HG21 THR B 6 -12.334 -1.214 -11.913 1.00 0.00 H new ATOM 0 HG22 THR B 6 -10.565 -1.294 -11.729 1.00 0.00 H new ATOM 0 HG23 THR B 6 -11.587 -0.866 -10.335 1.00 0.00 H new ATOM 1053 N ALA B 7 -9.905 2.867 -9.240 1.00 0.00 N ATOM 1054 CA ALA B 7 -10.201 3.424 -7.924 1.00 0.00 C ATOM 1055 C ALA B 7 -9.376 4.684 -7.687 1.00 0.00 C ATOM 1056 O ALA B 7 -8.147 4.653 -7.747 1.00 0.00 O ATOM 1057 CB ALA B 7 -9.891 2.394 -6.837 1.00 0.00 C ATOM 0 H ALA B 7 -9.172 3.357 -9.753 1.00 0.00 H new ATOM 0 HA ALA B 7 -11.260 3.680 -7.884 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -10.115 2.819 -5.859 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -10.501 1.504 -6.994 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -8.836 2.124 -6.882 1.00 0.00 H new ATOM 1063 N ARG B 8 -10.059 5.791 -7.417 1.00 0.00 N ATOM 1064 CA ARG B 8 -9.374 7.056 -7.174 1.00 0.00 C ATOM 1065 C ARG B 8 -10.286 8.006 -6.402 1.00 0.00 C ATOM 1066 O ARG B 8 -10.954 7.602 -5.451 1.00 0.00 O ATOM 1067 CB ARG B 8 -8.968 7.692 -8.509 1.00 0.00 C ATOM 1068 CG ARG B 8 -7.851 8.722 -8.289 1.00 0.00 C ATOM 1069 CD ARG B 8 -6.494 8.013 -8.218 1.00 0.00 C ATOM 1070 NE ARG B 8 -5.429 8.987 -8.003 1.00 0.00 N ATOM 1071 CZ ARG B 8 -4.208 8.605 -7.647 1.00 0.00 C ATOM 1072 NH1 ARG B 8 -3.944 7.339 -7.480 1.00 0.00 N ATOM 1073 NH2 ARG B 8 -3.273 9.496 -7.465 1.00 0.00 N ATOM 0 H ARG B 8 -11.076 5.839 -7.361 1.00 0.00 H new ATOM 0 HA ARG B 8 -8.479 6.866 -6.581 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -8.629 6.920 -9.200 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -9.831 8.174 -8.968 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.849 9.449 -9.101 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -8.031 9.275 -7.367 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -6.498 7.283 -7.409 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.314 7.463 -9.142 1.00 0.00 H new ATOM 0 HE ARG B 8 -5.626 9.980 -8.128 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -4.675 6.642 -7.623 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -3.006 7.045 -7.207 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -3.480 10.486 -7.596 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -2.335 9.203 -7.192 1.00 0.00 H new ATOM 1086 N LYS B 9 -10.312 9.271 -6.817 1.00 0.00 N ATOM 1087 CA LYS B 9 -11.147 10.269 -6.154 1.00 0.00 C ATOM 1088 C LYS B 9 -11.853 11.145 -7.184 1.00 0.00 C ATOM 1089 O LYS B 9 -12.977 11.594 -6.962 1.00 0.00 O ATOM 1090 CB LYS B 9 -10.290 11.145 -5.239 1.00 0.00 C ATOM 1091 CG LYS B 9 -11.202 12.021 -4.377 1.00 0.00 C ATOM 1092 CD LYS B 9 -10.349 12.950 -3.511 1.00 0.00 C ATOM 1093 CE LYS B 9 -11.242 13.651 -2.481 1.00 0.00 C ATOM 1094 NZ LYS B 9 -12.609 13.831 -3.048 1.00 0.00 N ATOM 0 H LYS B 9 -9.769 9.627 -7.603 1.00 0.00 H new ATOM 0 HA LYS B 9 -11.897 9.749 -5.559 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -9.660 10.521 -4.605 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -9.624 11.769 -5.834 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -11.867 12.607 -5.012 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -11.833 11.396 -3.745 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -9.570 12.380 -3.005 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -9.848 13.689 -4.136 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -11.291 13.061 -1.566 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -10.817 14.619 -2.214 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 -13.142 14.505 -2.462 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 -12.537 14.198 -4.018 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 -13.103 12.916 -3.060 1.00 0.00 H new ATOM 1107 N SER B 10 -11.184 11.385 -8.309 1.00 0.00 N ATOM 1108 CA SER B 10 -11.753 12.212 -9.367 1.00 0.00 C ATOM 1109 C SER B 10 -12.139 13.587 -8.829 1.00 0.00 C ATOM 1110 O SER B 10 -12.990 13.705 -7.948 1.00 0.00 O ATOM 1111 CB SER B 10 -12.988 11.529 -9.954 1.00 0.00 C ATOM 1112 OG SER B 10 -14.073 11.656 -9.046 1.00 0.00 O ATOM 0 H SER B 10 -10.253 11.020 -8.510 1.00 0.00 H new ATOM 0 HA SER B 10 -11.001 12.339 -10.145 1.00 0.00 H new ATOM 0 HB2 SER B 10 -13.246 11.980 -10.912 1.00 0.00 H new ATOM 0 HB3 SER B 10 -12.779 10.476 -10.144 1.00 0.00 H new ATOM 0 HG SER B 10 -13.747 12.019 -8.196 1.00 0.00 H new ATOM 1118 N THR B 11 -11.505 14.626 -9.368 1.00 0.00 N ATOM 1119 CA THR B 11 -11.782 15.996 -8.940 1.00 0.00 C ATOM 1120 C THR B 11 -12.326 16.818 -10.106 1.00 0.00 C ATOM 1121 O THR B 11 -11.887 16.662 -11.245 1.00 0.00 O ATOM 1122 CB THR B 11 -10.502 16.645 -8.409 1.00 0.00 C ATOM 1123 OG1 THR B 11 -9.955 15.835 -7.378 1.00 0.00 O ATOM 1124 CG2 THR B 11 -10.825 18.034 -7.853 1.00 0.00 C ATOM 0 H THR B 11 -10.798 14.547 -10.099 1.00 0.00 H new ATOM 0 HA THR B 11 -12.530 15.968 -8.148 1.00 0.00 H new ATOM 0 HB THR B 11 -9.779 16.740 -9.219 1.00 0.00 H new ATOM 0 HG1 THR B 11 -9.134 16.248 -7.038 1.00 0.00 H new ATOM 0 HG21 THR B 11 -9.913 18.496 -7.475 1.00 0.00 H new ATOM 0 HG22 THR B 11 -11.244 18.654 -8.645 1.00 0.00 H new ATOM 0 HG23 THR B 11 -11.548 17.942 -7.043 1.00 0.00 H new ATOM 1132 N GLY B 12 -13.285 17.690 -9.811 1.00 0.00 N ATOM 1133 CA GLY B 12 -13.886 18.529 -10.843 1.00 0.00 C ATOM 1134 C GLY B 12 -14.515 19.777 -10.235 1.00 0.00 C ATOM 1135 O GLY B 12 -14.270 20.104 -9.073 1.00 0.00 O ATOM 0 H GLY B 12 -13.661 17.834 -8.874 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -13.127 18.817 -11.570 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -14.644 17.961 -11.382 1.00 0.00 H new ATOM 1139 N GLY B 13 -15.324 20.473 -11.028 1.00 0.00 N ATOM 1140 CA GLY B 13 -15.983 21.687 -10.556 1.00 0.00 C ATOM 1141 C GLY B 13 -15.057 22.892 -10.683 1.00 0.00 C ATOM 1142 O GLY B 13 -15.107 23.814 -9.868 1.00 0.00 O ATOM 0 H GLY B 13 -15.538 20.220 -11.993 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -16.892 21.860 -11.132 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -16.283 21.562 -9.516 1.00 0.00 H new ATOM 1146 N LYS B 14 -14.212 22.877 -11.710 1.00 0.00 N ATOM 1147 CA LYS B 14 -13.277 23.974 -11.934 1.00 0.00 C ATOM 1148 C LYS B 14 -13.960 25.114 -12.682 1.00 0.00 C ATOM 1149 O LYS B 14 -14.825 24.885 -13.526 1.00 0.00 O ATOM 1150 CB LYS B 14 -12.078 23.477 -12.745 1.00 0.00 C ATOM 1151 CG LYS B 14 -11.332 22.405 -11.950 1.00 0.00 C ATOM 1152 CD LYS B 14 -10.075 21.987 -12.714 1.00 0.00 C ATOM 1153 CE LYS B 14 -9.406 20.814 -11.995 1.00 0.00 C ATOM 1154 NZ LYS B 14 -9.168 21.176 -10.570 1.00 0.00 N ATOM 0 H LYS B 14 -14.156 22.123 -12.395 1.00 0.00 H new ATOM 0 HA LYS B 14 -12.936 24.342 -10.966 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -12.414 23.069 -13.698 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -11.410 24.308 -12.972 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -11.062 22.789 -10.966 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -11.977 21.541 -11.789 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -10.334 21.702 -13.734 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -9.383 22.826 -12.784 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -10.038 19.928 -12.056 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -8.462 20.566 -12.481 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -8.486 20.512 -10.152 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -8.788 22.142 -10.516 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -10.064 21.127 -10.045 1.00 0.00 H new ATOM 1167 N ALA B 15 -13.562 26.344 -12.369 1.00 0.00 N ATOM 1168 CA ALA B 15 -14.145 27.514 -13.017 1.00 0.00 C ATOM 1169 C ALA B 15 -14.263 27.291 -14.522 1.00 0.00 C ATOM 1170 O ALA B 15 -15.373 27.076 -14.983 1.00 0.00 O ATOM 1171 CB ALA B 15 -13.277 28.746 -12.750 1.00 0.00 C ATOM 1172 OXT ALA B 15 -13.243 27.337 -15.190 1.00 0.00 O ATOM 0 H ALA B 15 -12.844 26.555 -11.676 1.00 0.00 H new ATOM 0 HA ALA B 15 -15.141 27.674 -12.605 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -13.719 29.615 -13.237 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -13.217 28.923 -11.676 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -12.276 28.578 -13.146 1.00 0.00 H new TER 1178 ALA B 15 HETATM 1179 ZN ZN A 201 8.559 -0.969 -12.864 1.00 0.00 ZN HETATM 1180 ZN ZN A 202 -1.877 -0.232 -22.621 1.00 0.00 ZN