USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -58:sc= 0.174 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= -0.102 (180deg=-1.68!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.185 X(o=-0.19,f=-0.19) USER MOD Single : A 25 LYS NZ :NH3+ -128:sc= 1.84 (180deg=-0.0265) USER MOD Single : A 27 HIS : no HD1:sc= -0.0434 X(o=-0.043,f=-0.26) USER MOD Single : A 30 GLN : amide:sc= -5.41! C(o=-5.4!,f=-15!) USER MOD Single : A 32 GLN : amide:sc= -0.0891 K(o=-0.089,f=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -64:sc= 1.01 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.780 -33.620 7.305 1.00 0.00 N ATOM 2 CA GLY A 1 -9.679 -32.682 6.660 1.00 0.00 C ATOM 3 C GLY A 1 -8.980 -31.404 6.240 1.00 0.00 C ATOM 4 O GLY A 1 -8.594 -30.594 7.083 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.306 -34.476 7.573 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.015 -33.875 6.649 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.374 -33.182 8.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.124 -33.154 5.784 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.495 -32.439 7.340 1.00 0.00 H new ATOM 8 N SER A 2 -8.816 -31.222 4.934 1.00 0.00 N ATOM 9 CA SER A 2 -8.154 -30.036 4.404 1.00 0.00 C ATOM 10 C SER A 2 -8.845 -28.766 4.890 1.00 0.00 C ATOM 11 O SER A 2 -9.954 -28.814 5.422 1.00 0.00 O ATOM 12 CB SER A 2 -8.144 -30.072 2.874 1.00 0.00 C ATOM 13 OG SER A 2 -7.308 -31.110 2.394 1.00 0.00 O ATOM 0 H SER A 2 -9.133 -31.881 4.223 1.00 0.00 H new ATOM 0 HA SER A 2 -7.126 -30.031 4.766 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.159 -30.218 2.504 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.798 -29.114 2.487 1.00 0.00 H new ATOM 0 HG SER A 2 -7.320 -31.113 1.414 1.00 0.00 H new ATOM 19 N SER A 3 -8.181 -27.630 4.702 1.00 0.00 N ATOM 20 CA SER A 3 -8.728 -26.346 5.124 1.00 0.00 C ATOM 21 C SER A 3 -8.685 -25.335 3.982 1.00 0.00 C ATOM 22 O SER A 3 -7.614 -24.984 3.489 1.00 0.00 O ATOM 23 CB SER A 3 -7.951 -25.807 6.327 1.00 0.00 C ATOM 24 OG SER A 3 -8.486 -24.571 6.768 1.00 0.00 O ATOM 0 H SER A 3 -7.263 -27.573 4.260 1.00 0.00 H new ATOM 0 HA SER A 3 -9.768 -26.499 5.411 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.985 -26.532 7.140 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.903 -25.678 6.058 1.00 0.00 H new ATOM 0 HG SER A 3 -7.973 -24.249 7.538 1.00 0.00 H new ATOM 30 N GLY A 4 -9.859 -24.870 3.567 1.00 0.00 N ATOM 31 CA GLY A 4 -9.934 -23.904 2.486 1.00 0.00 C ATOM 32 C GLY A 4 -10.412 -22.544 2.956 1.00 0.00 C ATOM 33 O GLY A 4 -9.993 -22.062 4.009 1.00 0.00 O ATOM 0 H GLY A 4 -10.759 -25.145 3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.951 -23.801 2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.609 -24.277 1.716 1.00 0.00 H new ATOM 37 N SER A 5 -11.289 -21.924 2.174 1.00 0.00 N ATOM 38 CA SER A 5 -11.819 -20.608 2.513 1.00 0.00 C ATOM 39 C SER A 5 -10.747 -19.534 2.358 1.00 0.00 C ATOM 40 O SER A 5 -10.618 -18.644 3.199 1.00 0.00 O ATOM 41 CB SER A 5 -12.356 -20.606 3.945 1.00 0.00 C ATOM 42 OG SER A 5 -13.154 -19.460 4.189 1.00 0.00 O ATOM 0 H SER A 5 -11.648 -22.311 1.301 1.00 0.00 H new ATOM 0 HA SER A 5 -12.635 -20.383 1.826 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.945 -21.507 4.117 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.524 -20.630 4.649 1.00 0.00 H new ATOM 0 HG SER A 5 -12.625 -18.652 4.022 1.00 0.00 H new ATOM 48 N SER A 6 -9.980 -19.624 1.276 1.00 0.00 N ATOM 49 CA SER A 6 -8.916 -18.663 1.011 1.00 0.00 C ATOM 50 C SER A 6 -9.356 -17.249 1.382 1.00 0.00 C ATOM 51 O SER A 6 -8.735 -16.592 2.216 1.00 0.00 O ATOM 52 CB SER A 6 -8.509 -18.713 -0.463 1.00 0.00 C ATOM 53 OG SER A 6 -7.748 -19.875 -0.743 1.00 0.00 O ATOM 0 H SER A 6 -10.076 -20.353 0.569 1.00 0.00 H new ATOM 0 HA SER A 6 -8.057 -18.931 1.626 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.400 -18.698 -1.090 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.928 -17.825 -0.713 1.00 0.00 H new ATOM 0 HG SER A 6 -7.502 -19.884 -1.692 1.00 0.00 H new ATOM 59 N GLY A 7 -10.433 -16.788 0.754 1.00 0.00 N ATOM 60 CA GLY A 7 -10.939 -15.456 1.029 1.00 0.00 C ATOM 61 C GLY A 7 -12.245 -15.480 1.799 1.00 0.00 C ATOM 62 O GLY A 7 -12.859 -16.534 1.963 1.00 0.00 O ATOM 0 H GLY A 7 -10.964 -17.313 0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.195 -14.898 1.598 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.085 -14.925 0.089 1.00 0.00 H new ATOM 66 N THR A 8 -12.670 -14.314 2.275 1.00 0.00 N ATOM 67 CA THR A 8 -13.910 -14.205 3.034 1.00 0.00 C ATOM 68 C THR A 8 -14.612 -12.881 2.753 1.00 0.00 C ATOM 69 O THR A 8 -13.992 -11.924 2.292 1.00 0.00 O ATOM 70 CB THR A 8 -13.653 -14.325 4.548 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.716 -13.327 4.968 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.123 -15.707 4.899 1.00 0.00 C ATOM 0 H THR A 8 -12.174 -13.432 2.148 1.00 0.00 H new ATOM 0 HA THR A 8 -14.550 -15.027 2.715 1.00 0.00 H new ATOM 0 HB THR A 8 -14.599 -14.174 5.067 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.560 -13.410 5.932 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.949 -15.768 5.973 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.853 -16.462 4.606 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.187 -15.883 4.369 1.00 0.00 H new ATOM 80 N GLY A 9 -15.911 -12.834 3.034 1.00 0.00 N ATOM 81 CA GLY A 9 -16.676 -11.623 2.805 1.00 0.00 C ATOM 82 C GLY A 9 -16.483 -11.071 1.406 1.00 0.00 C ATOM 83 O GLY A 9 -15.967 -11.759 0.527 1.00 0.00 O ATOM 0 H GLY A 9 -16.447 -13.613 3.416 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.734 -11.829 2.968 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.382 -10.868 3.534 1.00 0.00 H new ATOM 87 N GLU A 10 -16.900 -9.825 1.200 1.00 0.00 N ATOM 88 CA GLU A 10 -16.772 -9.183 -0.102 1.00 0.00 C ATOM 89 C GLU A 10 -16.113 -7.813 0.029 1.00 0.00 C ATOM 90 O GLU A 10 -16.790 -6.786 0.064 1.00 0.00 O ATOM 91 CB GLU A 10 -18.145 -9.040 -0.762 1.00 0.00 C ATOM 92 CG GLU A 10 -18.568 -10.261 -1.561 1.00 0.00 C ATOM 93 CD GLU A 10 -17.801 -10.402 -2.861 1.00 0.00 C ATOM 94 OE1 GLU A 10 -16.564 -10.562 -2.806 1.00 0.00 O ATOM 95 OE2 GLU A 10 -18.438 -10.353 -3.934 1.00 0.00 O ATOM 0 H GLU A 10 -17.329 -9.241 1.918 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.140 -9.812 -0.728 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -18.890 -8.845 0.009 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -18.133 -8.172 -1.421 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -18.419 -11.156 -0.957 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -19.634 -10.197 -1.778 1.00 0.00 H new ATOM 102 N LYS A 11 -14.786 -7.806 0.100 1.00 0.00 N ATOM 103 CA LYS A 11 -14.033 -6.564 0.227 1.00 0.00 C ATOM 104 C LYS A 11 -13.308 -6.233 -1.074 1.00 0.00 C ATOM 105 O LYS A 11 -12.154 -6.610 -1.283 1.00 0.00 O ATOM 106 CB LYS A 11 -13.024 -6.670 1.373 1.00 0.00 C ATOM 107 CG LYS A 11 -13.667 -6.699 2.748 1.00 0.00 C ATOM 108 CD LYS A 11 -14.406 -8.005 2.991 1.00 0.00 C ATOM 109 CE LYS A 11 -14.966 -8.074 4.403 1.00 0.00 C ATOM 110 NZ LYS A 11 -16.259 -7.344 4.523 1.00 0.00 N ATOM 0 H LYS A 11 -14.210 -8.647 0.072 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.737 -5.761 0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.429 -7.574 1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.337 -5.826 1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.901 -6.566 3.512 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.361 -5.864 2.844 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.218 -8.104 2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.729 -8.843 2.825 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.110 -9.117 4.686 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.244 -7.651 5.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.329 -6.915 5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.305 -6.598 3.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.047 -8.009 4.386 1.00 0.00 H new ATOM 124 N PRO A 12 -13.997 -5.510 -1.969 1.00 0.00 N ATOM 125 CA PRO A 12 -13.437 -5.110 -3.263 1.00 0.00 C ATOM 126 C PRO A 12 -12.336 -4.065 -3.121 1.00 0.00 C ATOM 127 O PRO A 12 -11.701 -3.681 -4.103 1.00 0.00 O ATOM 128 CB PRO A 12 -14.640 -4.522 -4.004 1.00 0.00 C ATOM 129 CG PRO A 12 -15.561 -4.064 -2.926 1.00 0.00 C ATOM 130 CD PRO A 12 -15.376 -5.027 -1.786 1.00 0.00 C ATOM 0 HA PRO A 12 -12.968 -5.947 -3.780 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.342 -3.695 -4.649 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -15.116 -5.268 -4.641 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.325 -3.045 -2.618 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.595 -4.062 -3.271 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.506 -4.537 -0.821 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.097 -5.843 -1.828 1.00 0.00 H new ATOM 138 N TYR A 13 -12.115 -3.610 -1.893 1.00 0.00 N ATOM 139 CA TYR A 13 -11.091 -2.607 -1.623 1.00 0.00 C ATOM 140 C TYR A 13 -9.766 -3.267 -1.255 1.00 0.00 C ATOM 141 O TYR A 13 -9.446 -3.427 -0.077 1.00 0.00 O ATOM 142 CB TYR A 13 -11.542 -1.679 -0.493 1.00 0.00 C ATOM 143 CG TYR A 13 -12.947 -1.148 -0.670 1.00 0.00 C ATOM 144 CD1 TYR A 13 -13.615 -1.287 -1.881 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.605 -0.507 0.372 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.898 -0.802 -2.047 1.00 0.00 C ATOM 147 CE2 TYR A 13 -14.889 -0.022 0.215 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.531 -0.171 -0.997 1.00 0.00 C ATOM 149 OH TYR A 13 -16.809 0.312 -1.158 1.00 0.00 O ATOM 0 H TYR A 13 -12.631 -3.919 -1.069 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.945 -2.020 -2.530 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.482 -2.217 0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.851 -0.839 -0.426 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.123 -1.782 -2.705 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.104 -0.386 1.321 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.403 -0.917 -2.995 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.387 0.471 1.036 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.110 0.727 -0.323 1.00 0.00 H new ATOM 159 N GLU A 14 -8.999 -3.647 -2.272 1.00 0.00 N ATOM 160 CA GLU A 14 -7.708 -4.290 -2.056 1.00 0.00 C ATOM 161 C GLU A 14 -6.565 -3.372 -2.480 1.00 0.00 C ATOM 162 O GLU A 14 -6.529 -2.889 -3.612 1.00 0.00 O ATOM 163 CB GLU A 14 -7.633 -5.607 -2.832 1.00 0.00 C ATOM 164 CG GLU A 14 -6.641 -6.600 -2.251 1.00 0.00 C ATOM 165 CD GLU A 14 -6.103 -7.564 -3.290 1.00 0.00 C ATOM 166 OE1 GLU A 14 -6.832 -7.860 -4.260 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.951 -8.021 -3.134 1.00 0.00 O ATOM 0 H GLU A 14 -9.249 -3.521 -3.253 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.608 -4.498 -0.991 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.622 -6.064 -2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.359 -5.395 -3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.810 -6.057 -1.801 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.123 -7.164 -1.453 1.00 0.00 H new ATOM 174 N CYS A 15 -5.633 -3.135 -1.563 1.00 0.00 N ATOM 175 CA CYS A 15 -4.489 -2.275 -1.839 1.00 0.00 C ATOM 176 C CYS A 15 -3.587 -2.894 -2.902 1.00 0.00 C ATOM 177 O CYS A 15 -3.697 -4.081 -3.212 1.00 0.00 O ATOM 178 CB CYS A 15 -3.691 -2.026 -0.558 1.00 0.00 C ATOM 179 SG CYS A 15 -2.624 -0.551 -0.621 1.00 0.00 S ATOM 0 H CYS A 15 -5.648 -3.527 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.864 -1.323 -2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.386 -1.923 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.073 -2.900 -0.352 1.00 0.00 H new ATOM 184 N LYS A 16 -2.694 -2.082 -3.458 1.00 0.00 N ATOM 185 CA LYS A 16 -1.770 -2.549 -4.485 1.00 0.00 C ATOM 186 C LYS A 16 -0.369 -2.735 -3.913 1.00 0.00 C ATOM 187 O LYS A 16 0.441 -3.484 -4.459 1.00 0.00 O ATOM 188 CB LYS A 16 -1.729 -1.558 -5.651 1.00 0.00 C ATOM 189 CG LYS A 16 -3.010 -1.524 -6.466 1.00 0.00 C ATOM 190 CD LYS A 16 -3.062 -2.662 -7.472 1.00 0.00 C ATOM 191 CE LYS A 16 -4.200 -2.478 -8.463 1.00 0.00 C ATOM 192 NZ LYS A 16 -5.514 -2.864 -7.878 1.00 0.00 N ATOM 0 H LYS A 16 -2.591 -1.097 -3.214 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.126 -3.513 -4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.530 -0.560 -5.261 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.898 -1.816 -6.307 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.869 -1.588 -5.798 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.084 -0.571 -6.990 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.115 -2.717 -8.010 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.186 -3.609 -6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.237 -1.437 -8.784 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.008 -3.079 -9.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.263 -2.724 -8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.488 -3.864 -7.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.710 -2.274 -7.045 1.00 0.00 H new ATOM 206 N VAL A 17 -0.089 -2.049 -2.809 1.00 0.00 N ATOM 207 CA VAL A 17 1.214 -2.141 -2.161 1.00 0.00 C ATOM 208 C VAL A 17 1.263 -3.317 -1.192 1.00 0.00 C ATOM 209 O VAL A 17 1.944 -4.313 -1.441 1.00 0.00 O ATOM 210 CB VAL A 17 1.554 -0.847 -1.398 1.00 0.00 C ATOM 211 CG1 VAL A 17 2.836 -1.019 -0.599 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.671 0.324 -2.363 1.00 0.00 C ATOM 0 H VAL A 17 -0.747 -1.423 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 17 1.950 -2.293 -2.950 1.00 0.00 H new ATOM 0 HB VAL A 17 0.745 -0.634 -0.699 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.060 -0.094 -0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.711 -1.830 0.119 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.657 -1.256 -1.275 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.912 1.231 -1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.461 0.122 -3.087 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.725 0.460 -2.887 1.00 0.00 H new ATOM 222 N CYS A 18 0.538 -3.195 -0.085 1.00 0.00 N ATOM 223 CA CYS A 18 0.499 -4.247 0.924 1.00 0.00 C ATOM 224 C CYS A 18 -0.536 -5.309 0.561 1.00 0.00 C ATOM 225 O CYS A 18 -0.541 -6.403 1.126 1.00 0.00 O ATOM 226 CB CYS A 18 0.178 -3.655 2.297 1.00 0.00 C ATOM 227 SG CYS A 18 -1.441 -2.824 2.388 1.00 0.00 S ATOM 0 H CYS A 18 -0.031 -2.378 0.136 1.00 0.00 H new ATOM 0 HA CYS A 18 1.481 -4.718 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.208 -4.452 3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.957 -2.941 2.564 1.00 0.00 H new ATOM 232 N SER A 19 -1.409 -4.978 -0.384 1.00 0.00 N ATOM 233 CA SER A 19 -2.451 -5.902 -0.820 1.00 0.00 C ATOM 234 C SER A 19 -3.400 -6.230 0.328 1.00 0.00 C ATOM 235 O SER A 19 -3.740 -7.391 0.556 1.00 0.00 O ATOM 236 CB SER A 19 -1.826 -7.188 -1.364 1.00 0.00 C ATOM 237 OG SER A 19 -1.387 -7.016 -2.700 1.00 0.00 O ATOM 0 H SER A 19 -1.416 -4.077 -0.863 1.00 0.00 H new ATOM 0 HA SER A 19 -3.022 -5.420 -1.614 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.984 -7.481 -0.736 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.554 -7.998 -1.319 1.00 0.00 H new ATOM 0 HG SER A 19 -0.990 -7.851 -3.024 1.00 0.00 H new ATOM 243 N LYS A 20 -3.827 -5.198 1.048 1.00 0.00 N ATOM 244 CA LYS A 20 -4.738 -5.374 2.173 1.00 0.00 C ATOM 245 C LYS A 20 -6.180 -5.113 1.749 1.00 0.00 C ATOM 246 O LYS A 20 -6.441 -4.285 0.877 1.00 0.00 O ATOM 247 CB LYS A 20 -4.355 -4.435 3.319 1.00 0.00 C ATOM 248 CG LYS A 20 -4.883 -4.879 4.672 1.00 0.00 C ATOM 249 CD LYS A 20 -4.227 -4.110 5.806 1.00 0.00 C ATOM 250 CE LYS A 20 -2.809 -4.599 6.064 1.00 0.00 C ATOM 251 NZ LYS A 20 -2.328 -4.214 7.419 1.00 0.00 N ATOM 0 H LYS A 20 -3.557 -4.230 0.872 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.658 -6.406 2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.269 -4.361 3.369 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.733 -3.436 3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.962 -4.732 4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.702 -5.946 4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.208 -3.047 5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.821 -4.219 6.713 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.774 -5.684 5.961 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.139 -4.186 5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.359 -4.565 7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.337 -3.178 7.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.952 -4.629 8.140 1.00 0.00 H new ATOM 265 N ALA A 21 -7.113 -5.825 2.374 1.00 0.00 N ATOM 266 CA ALA A 21 -8.529 -5.668 2.064 1.00 0.00 C ATOM 267 C ALA A 21 -9.221 -4.780 3.093 1.00 0.00 C ATOM 268 O ALA A 21 -8.853 -4.771 4.268 1.00 0.00 O ATOM 269 CB ALA A 21 -9.208 -7.028 1.995 1.00 0.00 C ATOM 0 H ALA A 21 -6.914 -6.516 3.098 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.611 -5.184 1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.265 -6.896 1.763 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.738 -7.630 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.108 -7.534 2.955 1.00 0.00 H new ATOM 275 N PHE A 22 -10.224 -4.034 2.644 1.00 0.00 N ATOM 276 CA PHE A 22 -10.967 -3.141 3.526 1.00 0.00 C ATOM 277 C PHE A 22 -12.463 -3.210 3.235 1.00 0.00 C ATOM 278 O PHE A 22 -12.905 -3.963 2.366 1.00 0.00 O ATOM 279 CB PHE A 22 -10.471 -1.702 3.365 1.00 0.00 C ATOM 280 CG PHE A 22 -8.984 -1.560 3.526 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.130 -1.846 2.474 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.442 -1.140 4.730 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.761 -1.715 2.619 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.074 -1.007 4.881 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.233 -1.296 3.824 1.00 0.00 C ATOM 0 H PHE A 22 -10.541 -4.030 1.675 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.799 -3.464 4.554 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.759 -1.335 2.380 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.970 -1.070 4.099 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.538 -2.175 1.530 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.095 -0.914 5.560 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.106 -1.940 1.791 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.664 -0.678 5.824 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.164 -1.194 3.940 1.00 0.00 H new ATOM 295 N THR A 23 -13.240 -2.419 3.969 1.00 0.00 N ATOM 296 CA THR A 23 -14.686 -2.391 3.793 1.00 0.00 C ATOM 297 C THR A 23 -15.159 -1.011 3.351 1.00 0.00 C ATOM 298 O THR A 23 -16.124 -0.889 2.597 1.00 0.00 O ATOM 299 CB THR A 23 -15.418 -2.780 5.091 1.00 0.00 C ATOM 300 OG1 THR A 23 -15.070 -1.872 6.141 1.00 0.00 O ATOM 301 CG2 THR A 23 -15.067 -4.201 5.505 1.00 0.00 C ATOM 0 H THR A 23 -12.891 -1.789 4.691 1.00 0.00 H new ATOM 0 HA THR A 23 -14.924 -3.120 3.018 1.00 0.00 H new ATOM 0 HB THR A 23 -16.491 -2.727 4.907 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.541 -2.125 6.962 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.596 -4.453 6.424 1.00 0.00 H new ATOM 0 HG22 THR A 23 -15.361 -4.893 4.716 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.993 -4.276 5.672 1.00 0.00 H new ATOM 309 N GLN A 24 -14.473 0.024 3.824 1.00 0.00 N ATOM 310 CA GLN A 24 -14.825 1.396 3.476 1.00 0.00 C ATOM 311 C GLN A 24 -13.734 2.038 2.625 1.00 0.00 C ATOM 312 O GLN A 24 -12.577 2.119 3.037 1.00 0.00 O ATOM 313 CB GLN A 24 -15.054 2.223 4.742 1.00 0.00 C ATOM 314 CG GLN A 24 -16.187 1.703 5.612 1.00 0.00 C ATOM 315 CD GLN A 24 -17.489 1.559 4.849 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.979 2.515 4.247 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.058 0.359 4.870 1.00 0.00 N ATOM 0 H GLN A 24 -13.671 -0.061 4.449 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.747 1.372 2.895 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.135 2.238 5.328 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.268 3.254 4.459 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.906 0.736 6.029 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.336 2.381 6.452 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -17.617 -0.405 5.382 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.936 0.202 4.374 1.00 0.00 H new ATOM 326 N LYS A 25 -14.111 2.494 1.435 1.00 0.00 N ATOM 327 CA LYS A 25 -13.166 3.131 0.525 1.00 0.00 C ATOM 328 C LYS A 25 -12.301 4.148 1.263 1.00 0.00 C ATOM 329 O LYS A 25 -11.153 4.388 0.888 1.00 0.00 O ATOM 330 CB LYS A 25 -13.913 3.817 -0.621 1.00 0.00 C ATOM 331 CG LYS A 25 -14.143 2.917 -1.822 1.00 0.00 C ATOM 332 CD LYS A 25 -12.834 2.533 -2.491 1.00 0.00 C ATOM 333 CE LYS A 25 -13.024 2.269 -3.977 1.00 0.00 C ATOM 334 NZ LYS A 25 -13.656 0.943 -4.228 1.00 0.00 N ATOM 0 H LYS A 25 -15.065 2.434 1.078 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.517 2.357 0.115 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.876 4.173 -0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.349 4.694 -0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.669 2.016 -1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.785 3.426 -2.541 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.105 3.332 -2.353 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.426 1.643 -2.011 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.644 3.055 -4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.058 2.312 -4.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.083 0.409 -4.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.714 0.412 -3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -14.613 1.081 -4.612 1.00 0.00 H new ATOM 348 N ALA A 26 -12.858 4.740 2.314 1.00 0.00 N ATOM 349 CA ALA A 26 -12.136 5.728 3.106 1.00 0.00 C ATOM 350 C ALA A 26 -10.910 5.110 3.770 1.00 0.00 C ATOM 351 O ALA A 26 -9.833 5.706 3.785 1.00 0.00 O ATOM 352 CB ALA A 26 -13.055 6.338 4.154 1.00 0.00 C ATOM 0 H ALA A 26 -13.807 4.553 2.637 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.795 6.516 2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.503 7.074 4.738 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.897 6.824 3.661 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.425 5.554 4.815 1.00 0.00 H new ATOM 358 N HIS A 27 -11.082 3.911 4.319 1.00 0.00 N ATOM 359 CA HIS A 27 -9.988 3.212 4.985 1.00 0.00 C ATOM 360 C HIS A 27 -8.894 2.841 3.989 1.00 0.00 C ATOM 361 O HIS A 27 -7.706 2.879 4.313 1.00 0.00 O ATOM 362 CB HIS A 27 -10.509 1.954 5.681 1.00 0.00 C ATOM 363 CG HIS A 27 -11.366 2.242 6.875 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.415 1.434 7.261 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.323 3.254 7.772 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.981 1.939 8.342 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.337 3.043 8.674 1.00 0.00 N ATOM 0 H HIS A 27 -11.967 3.404 4.316 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.562 3.882 5.732 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.083 1.364 4.966 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.661 1.343 5.991 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.622 4.075 7.778 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.827 1.520 8.866 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.557 3.641 9.470 1.00 0.00 H new ATOM 375 N LEU A 28 -9.302 2.481 2.777 1.00 0.00 N ATOM 376 CA LEU A 28 -8.356 2.102 1.733 1.00 0.00 C ATOM 377 C LEU A 28 -7.536 3.305 1.277 1.00 0.00 C ATOM 378 O LEU A 28 -6.306 3.270 1.285 1.00 0.00 O ATOM 379 CB LEU A 28 -9.098 1.495 0.541 1.00 0.00 C ATOM 380 CG LEU A 28 -8.307 1.400 -0.764 1.00 0.00 C ATOM 381 CD1 LEU A 28 -7.322 0.242 -0.709 1.00 0.00 C ATOM 382 CD2 LEU A 28 -9.250 1.244 -1.949 1.00 0.00 C ATOM 0 H LEU A 28 -10.281 2.444 2.493 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.675 1.358 2.147 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.428 0.493 0.816 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.995 2.087 0.357 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.743 2.324 -0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.768 0.190 -1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.626 0.395 0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.865 -0.691 -0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.670 1.178 -2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.841 0.336 -1.827 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.915 2.106 -2.001 1.00 0.00 H new ATOM 394 N ALA A 29 -8.227 4.369 0.882 1.00 0.00 N ATOM 395 CA ALA A 29 -7.564 5.585 0.427 1.00 0.00 C ATOM 396 C ALA A 29 -6.797 6.250 1.564 1.00 0.00 C ATOM 397 O ALA A 29 -5.646 6.652 1.397 1.00 0.00 O ATOM 398 CB ALA A 29 -8.580 6.551 -0.164 1.00 0.00 C ATOM 0 H ALA A 29 -9.246 4.414 0.868 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.848 5.311 -0.347 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.071 7.454 -0.500 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.080 6.080 -1.011 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.319 6.811 0.594 1.00 0.00 H new ATOM 404 N GLN A 30 -7.443 6.364 2.721 1.00 0.00 N ATOM 405 CA GLN A 30 -6.820 6.982 3.885 1.00 0.00 C ATOM 406 C GLN A 30 -5.585 6.202 4.321 1.00 0.00 C ATOM 407 O GLN A 30 -4.685 6.749 4.959 1.00 0.00 O ATOM 408 CB GLN A 30 -7.820 7.064 5.040 1.00 0.00 C ATOM 409 CG GLN A 30 -8.057 5.733 5.735 1.00 0.00 C ATOM 410 CD GLN A 30 -7.036 5.451 6.819 1.00 0.00 C ATOM 411 OE1 GLN A 30 -5.935 4.974 6.542 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.396 5.744 8.063 1.00 0.00 N ATOM 0 H GLN A 30 -8.396 6.037 2.876 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.511 7.990 3.608 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.459 7.787 5.771 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.770 7.441 4.661 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -9.056 5.728 6.172 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.028 4.932 4.997 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.319 6.138 8.248 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.750 5.575 8.834 1.00 0.00 H new ATOM 421 N HIS A 31 -5.547 4.919 3.973 1.00 0.00 N ATOM 422 CA HIS A 31 -4.421 4.063 4.328 1.00 0.00 C ATOM 423 C HIS A 31 -3.212 4.363 3.448 1.00 0.00 C ATOM 424 O HIS A 31 -2.107 4.576 3.948 1.00 0.00 O ATOM 425 CB HIS A 31 -4.811 2.590 4.195 1.00 0.00 C ATOM 426 CG HIS A 31 -3.657 1.693 3.868 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.692 1.343 4.788 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.319 1.071 2.715 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.808 0.547 4.214 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.166 0.365 2.956 1.00 0.00 N ATOM 0 H HIS A 31 -6.283 4.450 3.446 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.153 4.268 5.365 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.266 2.257 5.128 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.569 2.492 3.418 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.665 1.651 5.760 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.856 1.121 1.779 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.940 0.118 4.692 1.00 0.00 H new ATOM 438 N GLN A 32 -3.429 4.377 2.137 1.00 0.00 N ATOM 439 CA GLN A 32 -2.356 4.649 1.188 1.00 0.00 C ATOM 440 C GLN A 32 -1.378 5.676 1.752 1.00 0.00 C ATOM 441 O GLN A 32 -0.165 5.548 1.590 1.00 0.00 O ATOM 442 CB GLN A 32 -2.933 5.151 -0.137 1.00 0.00 C ATOM 443 CG GLN A 32 -3.838 4.143 -0.826 1.00 0.00 C ATOM 444 CD GLN A 32 -3.952 4.386 -2.318 1.00 0.00 C ATOM 445 OE1 GLN A 32 -3.297 5.273 -2.866 1.00 0.00 O ATOM 446 NE2 GLN A 32 -4.786 3.597 -2.985 1.00 0.00 N ATOM 0 H GLN A 32 -4.338 4.203 1.708 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.816 3.718 1.012 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.495 6.067 0.045 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.113 5.408 -0.807 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.453 3.138 -0.654 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.831 4.186 -0.378 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.309 2.874 -2.491 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.903 3.714 -3.991 1.00 0.00 H new ATOM 455 N LYS A 33 -1.915 6.695 2.414 1.00 0.00 N ATOM 456 CA LYS A 33 -1.092 7.744 3.003 1.00 0.00 C ATOM 457 C LYS A 33 0.176 7.160 3.618 1.00 0.00 C ATOM 458 O LYS A 33 1.283 7.629 3.349 1.00 0.00 O ATOM 459 CB LYS A 33 -1.884 8.506 4.068 1.00 0.00 C ATOM 460 CG LYS A 33 -2.859 9.519 3.493 1.00 0.00 C ATOM 461 CD LYS A 33 -3.156 10.631 4.485 1.00 0.00 C ATOM 462 CE LYS A 33 -4.214 11.585 3.951 1.00 0.00 C ATOM 463 NZ LYS A 33 -4.862 12.362 5.044 1.00 0.00 N ATOM 0 H LYS A 33 -2.918 6.817 2.556 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.806 8.434 2.210 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.434 7.791 4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.186 9.020 4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.445 9.946 2.579 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.787 9.017 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.495 10.199 5.427 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.241 11.183 4.699 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.757 12.272 3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.972 11.020 3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.577 13.000 4.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.320 11.708 5.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.143 12.921 5.546 1.00 0.00 H new ATOM 477 N THR A 34 0.008 6.132 4.444 1.00 0.00 N ATOM 478 CA THR A 34 1.139 5.484 5.097 1.00 0.00 C ATOM 479 C THR A 34 2.228 5.134 4.089 1.00 0.00 C ATOM 480 O THR A 34 3.407 5.409 4.314 1.00 0.00 O ATOM 481 CB THR A 34 0.703 4.202 5.832 1.00 0.00 C ATOM 482 OG1 THR A 34 0.161 3.262 4.897 1.00 0.00 O ATOM 483 CG2 THR A 34 -0.332 4.516 6.901 1.00 0.00 C ATOM 0 H THR A 34 -0.900 5.730 4.677 1.00 0.00 H new ATOM 0 HA THR A 34 1.535 6.193 5.824 1.00 0.00 H new ATOM 0 HB THR A 34 1.580 3.770 6.314 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.655 3.631 4.498 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.624 3.595 7.406 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.093 5.209 7.627 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.208 4.969 6.437 1.00 0.00 H new ATOM 491 N HIS A 35 1.827 4.525 2.978 1.00 0.00 N ATOM 492 CA HIS A 35 2.770 4.138 1.935 1.00 0.00 C ATOM 493 C HIS A 35 3.529 5.353 1.411 1.00 0.00 C ATOM 494 O HIS A 35 4.760 5.360 1.372 1.00 0.00 O ATOM 495 CB HIS A 35 2.036 3.446 0.786 1.00 0.00 C ATOM 496 CG HIS A 35 1.529 2.081 1.134 1.00 0.00 C ATOM 497 ND1 HIS A 35 2.255 1.177 1.881 1.00 0.00 N ATOM 498 CD2 HIS A 35 0.360 1.468 0.835 1.00 0.00 C ATOM 499 CE1 HIS A 35 1.554 0.066 2.024 1.00 0.00 C ATOM 500 NE2 HIS A 35 0.400 0.217 1.400 1.00 0.00 N ATOM 0 H HIS A 35 0.855 4.289 2.777 1.00 0.00 H new ATOM 0 HA HIS A 35 3.488 3.442 2.369 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.196 4.068 0.475 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.708 3.368 -0.069 1.00 0.00 H new ATOM 0 HD1 HIS A 35 3.187 1.340 2.263 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.453 1.885 0.259 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.871 -0.816 2.560 1.00 0.00 H new ATOM 508 N THR A 36 2.787 6.381 1.009 1.00 0.00 N ATOM 509 CA THR A 36 3.390 7.600 0.486 1.00 0.00 C ATOM 510 C THR A 36 4.683 7.933 1.221 1.00 0.00 C ATOM 511 O THR A 36 5.674 8.327 0.607 1.00 0.00 O ATOM 512 CB THR A 36 2.426 8.796 0.598 1.00 0.00 C ATOM 513 OG1 THR A 36 1.186 8.489 -0.049 1.00 0.00 O ATOM 514 CG2 THR A 36 3.035 10.043 -0.026 1.00 0.00 C ATOM 0 H THR A 36 1.767 6.393 1.036 1.00 0.00 H new ATOM 0 HA THR A 36 3.610 7.418 -0.566 1.00 0.00 H new ATOM 0 HB THR A 36 2.245 8.990 1.655 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.578 9.254 0.028 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.336 10.874 0.065 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.963 10.291 0.489 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.243 9.858 -1.080 1.00 0.00 H new ATOM 522 N GLY A 37 4.667 7.772 2.541 1.00 0.00 N ATOM 523 CA GLY A 37 5.846 8.059 3.338 1.00 0.00 C ATOM 524 C GLY A 37 6.515 6.802 3.858 1.00 0.00 C ATOM 525 O GLY A 37 6.797 5.881 3.093 1.00 0.00 O ATOM 0 H GLY A 37 3.859 7.448 3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.558 8.624 2.737 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.566 8.693 4.180 1.00 0.00 H new ATOM 529 N GLU A 38 6.770 6.766 5.162 1.00 0.00 N ATOM 530 CA GLU A 38 7.412 5.614 5.782 1.00 0.00 C ATOM 531 C GLU A 38 6.703 5.226 7.076 1.00 0.00 C ATOM 532 O GLU A 38 6.514 6.054 7.967 1.00 0.00 O ATOM 533 CB GLU A 38 8.886 5.915 6.066 1.00 0.00 C ATOM 534 CG GLU A 38 9.638 4.747 6.681 1.00 0.00 C ATOM 535 CD GLU A 38 9.667 3.530 5.776 1.00 0.00 C ATOM 536 OE1 GLU A 38 10.480 3.517 4.828 1.00 0.00 O ATOM 537 OE2 GLU A 38 8.878 2.593 6.015 1.00 0.00 O ATOM 0 H GLU A 38 6.542 7.521 5.809 1.00 0.00 H new ATOM 0 HA GLU A 38 7.346 4.777 5.087 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.375 6.202 5.135 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.950 6.772 6.737 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.660 5.054 6.903 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.172 4.479 7.629 1.00 0.00 H new ATOM 544 N LYS A 39 6.310 3.960 7.172 1.00 0.00 N ATOM 545 CA LYS A 39 5.622 3.459 8.356 1.00 0.00 C ATOM 546 C LYS A 39 5.442 1.947 8.282 1.00 0.00 C ATOM 547 O LYS A 39 5.151 1.383 7.228 1.00 0.00 O ATOM 548 CB LYS A 39 4.259 4.139 8.504 1.00 0.00 C ATOM 549 CG LYS A 39 3.791 4.258 9.944 1.00 0.00 C ATOM 550 CD LYS A 39 2.600 5.193 10.068 1.00 0.00 C ATOM 551 CE LYS A 39 2.325 5.555 11.519 1.00 0.00 C ATOM 552 NZ LYS A 39 1.087 6.371 11.662 1.00 0.00 N ATOM 0 H LYS A 39 6.457 3.262 6.443 1.00 0.00 H new ATOM 0 HA LYS A 39 6.234 3.692 9.227 1.00 0.00 H new ATOM 0 HB2 LYS A 39 4.310 5.135 8.064 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.518 3.577 7.935 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.522 3.272 10.323 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.609 4.625 10.564 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.787 6.101 9.495 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.718 4.720 9.636 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.229 4.643 12.109 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.173 6.108 11.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.934 6.597 12.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.188 7.253 11.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.273 5.834 11.301 1.00 0.00 H new ATOM 566 N PRO A 40 5.619 1.272 9.429 1.00 0.00 N ATOM 567 CA PRO A 40 5.479 -0.184 9.520 1.00 0.00 C ATOM 568 C PRO A 40 4.032 -0.639 9.360 1.00 0.00 C ATOM 569 O PRO A 40 3.160 -0.247 10.135 1.00 0.00 O ATOM 570 CB PRO A 40 5.987 -0.502 10.928 1.00 0.00 C ATOM 571 CG PRO A 40 5.772 0.754 11.701 1.00 0.00 C ATOM 572 CD PRO A 40 5.967 1.880 10.724 1.00 0.00 C ATOM 0 HA PRO A 40 6.027 -0.696 8.729 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.440 -1.336 11.367 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.040 -0.783 10.915 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.771 0.780 12.132 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.478 0.829 12.528 1.00 0.00 H new ATOM 0 HD2 PRO A 40 5.323 2.729 10.955 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.993 2.247 10.733 1.00 0.00 H new ATOM 580 N SER A 41 3.785 -1.468 8.352 1.00 0.00 N ATOM 581 CA SER A 41 2.443 -1.974 8.089 1.00 0.00 C ATOM 582 C SER A 41 1.934 -2.801 9.266 1.00 0.00 C ATOM 583 O SER A 41 2.485 -3.854 9.583 1.00 0.00 O ATOM 584 CB SER A 41 2.434 -2.820 6.814 1.00 0.00 C ATOM 585 OG SER A 41 1.157 -2.805 6.201 1.00 0.00 O ATOM 0 H SER A 41 4.497 -1.804 7.703 1.00 0.00 H new ATOM 0 HA SER A 41 1.780 -1.120 7.954 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.180 -2.440 6.116 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.714 -3.846 7.053 1.00 0.00 H new ATOM 0 HG SER A 41 1.178 -3.351 5.388 1.00 0.00 H new ATOM 591 N GLY A 42 0.877 -2.315 9.910 1.00 0.00 N ATOM 592 CA GLY A 42 0.311 -3.020 11.045 1.00 0.00 C ATOM 593 C GLY A 42 -1.168 -3.305 10.871 1.00 0.00 C ATOM 594 O GLY A 42 -1.908 -2.518 10.280 1.00 0.00 O ATOM 0 H GLY A 42 0.403 -1.446 9.666 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.845 -3.960 11.188 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.460 -2.428 11.948 1.00 0.00 H new ATOM 598 N PRO A 43 -1.618 -4.455 11.394 1.00 0.00 N ATOM 599 CA PRO A 43 -3.022 -4.868 11.305 1.00 0.00 C ATOM 600 C PRO A 43 -3.936 -4.004 12.167 1.00 0.00 C ATOM 601 O PRO A 43 -4.000 -4.174 13.385 1.00 0.00 O ATOM 602 CB PRO A 43 -3.001 -6.308 11.825 1.00 0.00 C ATOM 603 CG PRO A 43 -1.807 -6.373 12.713 1.00 0.00 C ATOM 604 CD PRO A 43 -0.792 -5.440 12.112 1.00 0.00 C ATOM 0 HA PRO A 43 -3.412 -4.771 10.292 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.914 -6.545 12.371 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.925 -7.023 11.006 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.060 -6.072 13.730 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -1.417 -7.389 12.769 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.178 -4.967 12.878 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -0.114 -5.964 11.438 1.00 0.00 H new ATOM 612 N SER A 44 -4.643 -3.078 11.528 1.00 0.00 N ATOM 613 CA SER A 44 -5.551 -2.185 12.238 1.00 0.00 C ATOM 614 C SER A 44 -6.984 -2.366 11.747 1.00 0.00 C ATOM 615 O SER A 44 -7.237 -2.428 10.544 1.00 0.00 O ATOM 616 CB SER A 44 -5.117 -0.729 12.053 1.00 0.00 C ATOM 617 OG SER A 44 -5.404 -0.274 10.742 1.00 0.00 O ATOM 0 H SER A 44 -4.605 -2.926 10.520 1.00 0.00 H new ATOM 0 HA SER A 44 -5.513 -2.436 13.298 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.629 -0.099 12.780 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.048 -0.637 12.247 1.00 0.00 H new ATOM 0 HG SER A 44 -5.119 0.659 10.650 1.00 0.00 H new ATOM 623 N SER A 45 -7.919 -2.450 12.688 1.00 0.00 N ATOM 624 CA SER A 45 -9.327 -2.629 12.353 1.00 0.00 C ATOM 625 C SER A 45 -9.903 -1.359 11.734 1.00 0.00 C ATOM 626 O SER A 45 -9.239 -0.325 11.679 1.00 0.00 O ATOM 627 CB SER A 45 -10.126 -3.009 13.601 1.00 0.00 C ATOM 628 OG SER A 45 -10.135 -4.413 13.793 1.00 0.00 O ATOM 0 H SER A 45 -7.727 -2.397 13.688 1.00 0.00 H new ATOM 0 HA SER A 45 -9.402 -3.435 11.623 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.694 -2.522 14.475 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.149 -2.645 13.506 1.00 0.00 H new ATOM 0 HG SER A 45 -10.651 -4.630 14.598 1.00 0.00 H new ATOM 634 N GLY A 46 -11.146 -1.446 11.269 1.00 0.00 N ATOM 635 CA GLY A 46 -11.792 -0.298 10.660 1.00 0.00 C ATOM 636 C GLY A 46 -12.910 0.262 11.517 1.00 0.00 C ATOM 637 O GLY A 46 -12.863 0.107 12.736 1.00 0.00 O ATOM 0 H GLY A 46 -11.717 -2.291 11.303 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.050 0.480 10.483 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -12.193 -0.584 9.688 1.00 0.00 H new TER 641 GLY A 46 HETATM 642 ZN ZN A 201 -1.391 -0.792 1.383 1.00 0.00 ZN