USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 316 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 180:sc= 0 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 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot -24:sc= 0.118 USER MOD Single : A 34 SER OG : rot 180:sc= 0 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= -0.22 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -57:sc= 0.128 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.429 -21.058 -12.268 1.00 0.00 N ATOM 2 CA GLY A 1 9.078 -21.210 -10.868 1.00 0.00 C ATOM 3 C GLY A 1 7.889 -20.356 -10.473 1.00 0.00 C ATOM 4 O GLY A 1 7.990 -19.131 -10.408 1.00 0.00 O ATOM 0 H1 GLY A 1 10.247 -21.662 -12.488 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.622 -21.339 -12.861 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.670 -20.065 -12.460 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.853 -22.257 -10.664 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.935 -20.942 -10.250 1.00 0.00 H new ATOM 8 N SER A 2 6.759 -21.004 -10.209 1.00 0.00 N ATOM 9 CA SER A 2 5.544 -20.296 -9.823 1.00 0.00 C ATOM 10 C SER A 2 5.346 -20.340 -8.311 1.00 0.00 C ATOM 11 O SER A 2 4.807 -21.307 -7.773 1.00 0.00 O ATOM 12 CB SER A 2 4.329 -20.905 -10.526 1.00 0.00 C ATOM 13 OG SER A 2 3.167 -20.123 -10.306 1.00 0.00 O ATOM 0 H SER A 2 6.660 -22.018 -10.255 1.00 0.00 H new ATOM 0 HA SER A 2 5.647 -19.255 -10.128 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.524 -20.980 -11.596 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.164 -21.919 -10.161 1.00 0.00 H new ATOM 0 HG SER A 2 2.405 -20.532 -10.767 1.00 0.00 H new ATOM 19 N SER A 3 5.785 -19.286 -7.632 1.00 0.00 N ATOM 20 CA SER A 3 5.661 -19.204 -6.182 1.00 0.00 C ATOM 21 C SER A 3 5.052 -17.869 -5.763 1.00 0.00 C ATOM 22 O SER A 3 5.764 -16.886 -5.562 1.00 0.00 O ATOM 23 CB SER A 3 7.028 -19.385 -5.520 1.00 0.00 C ATOM 24 OG SER A 3 7.431 -20.743 -5.542 1.00 0.00 O ATOM 0 H SER A 3 6.230 -18.476 -8.063 1.00 0.00 H new ATOM 0 HA SER A 3 4.998 -20.005 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.769 -18.774 -6.036 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.986 -19.032 -4.490 1.00 0.00 H new ATOM 0 HG SER A 3 8.308 -20.831 -5.114 1.00 0.00 H new ATOM 30 N GLY A 4 3.729 -17.844 -5.633 1.00 0.00 N ATOM 31 CA GLY A 4 3.046 -16.625 -5.239 1.00 0.00 C ATOM 32 C GLY A 4 1.644 -16.887 -4.725 1.00 0.00 C ATOM 33 O GLY A 4 0.662 -16.588 -5.403 1.00 0.00 O ATOM 0 H GLY A 4 3.118 -18.645 -5.793 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.625 -16.121 -4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.997 -15.948 -6.092 1.00 0.00 H new ATOM 37 N SER A 5 1.551 -17.449 -3.524 1.00 0.00 N ATOM 38 CA SER A 5 0.258 -17.756 -2.922 1.00 0.00 C ATOM 39 C SER A 5 -0.203 -16.618 -2.016 1.00 0.00 C ATOM 40 O SER A 5 -0.709 -16.850 -0.918 1.00 0.00 O ATOM 41 CB SER A 5 0.341 -19.058 -2.123 1.00 0.00 C ATOM 42 OG SER A 5 0.631 -20.157 -2.968 1.00 0.00 O ATOM 0 H SER A 5 2.355 -17.701 -2.949 1.00 0.00 H new ATOM 0 HA SER A 5 -0.470 -17.876 -3.724 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.112 -18.970 -1.358 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.603 -19.232 -1.606 1.00 0.00 H new ATOM 0 HG SER A 5 0.680 -20.977 -2.433 1.00 0.00 H new ATOM 48 N SER A 6 -0.025 -15.387 -2.486 1.00 0.00 N ATOM 49 CA SER A 6 -0.420 -14.212 -1.718 1.00 0.00 C ATOM 50 C SER A 6 -1.544 -13.457 -2.419 1.00 0.00 C ATOM 51 O SER A 6 -1.345 -12.870 -3.482 1.00 0.00 O ATOM 52 CB SER A 6 0.780 -13.286 -1.511 1.00 0.00 C ATOM 53 OG SER A 6 0.393 -12.086 -0.864 1.00 0.00 O ATOM 0 H SER A 6 0.390 -15.178 -3.394 1.00 0.00 H new ATOM 0 HA SER A 6 -0.783 -14.548 -0.747 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.538 -13.795 -0.916 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.234 -13.053 -2.474 1.00 0.00 H new ATOM 0 HG SER A 6 1.178 -11.512 -0.742 1.00 0.00 H new ATOM 59 N GLY A 7 -2.729 -13.477 -1.815 1.00 0.00 N ATOM 60 CA GLY A 7 -3.869 -12.792 -2.395 1.00 0.00 C ATOM 61 C GLY A 7 -4.972 -13.746 -2.806 1.00 0.00 C ATOM 62 O GLY A 7 -4.724 -14.731 -3.503 1.00 0.00 O ATOM 0 H GLY A 7 -2.919 -13.955 -0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.263 -12.075 -1.675 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.542 -12.223 -3.265 1.00 0.00 H new ATOM 66 N THR A 8 -6.195 -13.458 -2.373 1.00 0.00 N ATOM 67 CA THR A 8 -7.340 -14.299 -2.697 1.00 0.00 C ATOM 68 C THR A 8 -8.179 -13.681 -3.809 1.00 0.00 C ATOM 69 O THR A 8 -9.047 -12.846 -3.554 1.00 0.00 O ATOM 70 CB THR A 8 -8.233 -14.533 -1.464 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.470 -15.138 -0.415 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.417 -15.421 -1.815 1.00 0.00 C ATOM 0 H THR A 8 -6.418 -12.647 -1.796 1.00 0.00 H new ATOM 0 HA THR A 8 -6.943 -15.256 -3.035 1.00 0.00 H new ATOM 0 HB THR A 8 -8.611 -13.568 -1.127 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.044 -15.282 0.366 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.034 -15.572 -0.929 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.012 -14.943 -2.594 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.055 -16.384 -2.174 1.00 0.00 H new ATOM 80 N GLY A 9 -7.916 -14.096 -5.045 1.00 0.00 N ATOM 81 CA GLY A 9 -8.657 -13.572 -6.177 1.00 0.00 C ATOM 82 C GLY A 9 -7.762 -13.251 -7.357 1.00 0.00 C ATOM 83 O GLY A 9 -6.552 -13.470 -7.304 1.00 0.00 O ATOM 0 H GLY A 9 -7.203 -14.786 -5.282 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.409 -14.299 -6.483 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.190 -12.671 -5.873 1.00 0.00 H new ATOM 87 N GLN A 10 -8.357 -12.732 -8.426 1.00 0.00 N ATOM 88 CA GLN A 10 -7.605 -12.384 -9.626 1.00 0.00 C ATOM 89 C GLN A 10 -7.119 -10.939 -9.563 1.00 0.00 C ATOM 90 O GLN A 10 -7.788 -10.073 -8.999 1.00 0.00 O ATOM 91 CB GLN A 10 -8.467 -12.590 -10.872 1.00 0.00 C ATOM 92 CG GLN A 10 -7.661 -12.874 -12.129 1.00 0.00 C ATOM 93 CD GLN A 10 -8.409 -13.749 -13.117 1.00 0.00 C ATOM 94 OE1 GLN A 10 -8.220 -14.965 -13.153 1.00 0.00 O ATOM 95 NE2 GLN A 10 -9.263 -13.132 -13.925 1.00 0.00 N ATOM 0 H GLN A 10 -9.358 -12.543 -8.486 1.00 0.00 H new ATOM 0 HA GLN A 10 -6.736 -13.039 -9.682 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -9.154 -13.418 -10.696 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -9.076 -11.700 -11.034 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.400 -11.931 -12.610 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.725 -13.361 -11.854 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -9.388 -12.122 -13.860 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.794 -13.668 -14.611 1.00 0.00 H new ATOM 104 N ARG A 11 -5.951 -10.687 -10.145 1.00 0.00 N ATOM 105 CA ARG A 11 -5.375 -9.348 -10.154 1.00 0.00 C ATOM 106 C ARG A 11 -5.219 -8.833 -11.581 1.00 0.00 C ATOM 107 O ARG A 11 -4.138 -8.880 -12.170 1.00 0.00 O ATOM 108 CB ARG A 11 -4.017 -9.350 -9.449 1.00 0.00 C ATOM 109 CG ARG A 11 -4.110 -9.568 -7.948 1.00 0.00 C ATOM 110 CD ARG A 11 -2.785 -10.042 -7.370 1.00 0.00 C ATOM 111 NE ARG A 11 -2.652 -11.495 -7.426 1.00 0.00 N ATOM 112 CZ ARG A 11 -1.515 -12.138 -7.184 1.00 0.00 C ATOM 113 NH1 ARG A 11 -0.420 -11.461 -6.871 1.00 0.00 N ATOM 114 NH2 ARG A 11 -1.473 -13.463 -7.255 1.00 0.00 N ATOM 0 H ARG A 11 -5.385 -11.393 -10.616 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.054 -8.684 -9.619 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.393 -10.131 -9.883 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.517 -8.400 -9.639 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.408 -8.639 -7.462 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.886 -10.303 -7.733 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.964 -9.581 -7.920 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.701 -9.710 -6.335 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.477 -12.046 -7.664 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.448 -10.443 -6.815 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.451 -11.958 -6.686 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.314 -13.988 -7.495 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.600 -13.956 -7.069 1.00 0.00 H new ATOM 128 N PRO A 12 -6.323 -8.329 -12.153 1.00 0.00 N ATOM 129 CA PRO A 12 -6.334 -7.796 -13.518 1.00 0.00 C ATOM 130 C PRO A 12 -5.558 -6.488 -13.636 1.00 0.00 C ATOM 131 O PRO A 12 -5.436 -5.923 -14.723 1.00 0.00 O ATOM 132 CB PRO A 12 -7.821 -7.562 -13.796 1.00 0.00 C ATOM 133 CG PRO A 12 -8.432 -7.371 -12.450 1.00 0.00 C ATOM 134 CD PRO A 12 -7.645 -8.242 -11.511 1.00 0.00 C ATOM 0 HA PRO A 12 -5.856 -8.475 -14.224 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.973 -6.687 -14.428 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.265 -8.411 -14.316 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.385 -6.326 -12.145 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.485 -7.654 -12.455 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.580 -7.803 -10.515 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.102 -9.225 -11.397 1.00 0.00 H new ATOM 142 N TYR A 13 -5.035 -6.013 -12.511 1.00 0.00 N ATOM 143 CA TYR A 13 -4.273 -4.770 -12.488 1.00 0.00 C ATOM 144 C TYR A 13 -2.809 -5.035 -12.149 1.00 0.00 C ATOM 145 O TYR A 13 -2.489 -5.502 -11.057 1.00 0.00 O ATOM 146 CB TYR A 13 -4.874 -3.797 -11.473 1.00 0.00 C ATOM 147 CG TYR A 13 -6.366 -3.605 -11.628 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.265 -4.426 -10.958 1.00 0.00 C ATOM 149 CD2 TYR A 13 -6.876 -2.604 -12.445 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.629 -4.255 -11.098 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.239 -2.425 -12.589 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.111 -3.253 -11.914 1.00 0.00 C ATOM 153 OH TYR A 13 -10.468 -3.078 -12.056 1.00 0.00 O ATOM 0 H TYR A 13 -5.125 -6.470 -11.603 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.323 -4.325 -13.482 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.666 -4.160 -10.467 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.380 -2.831 -11.572 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.891 -5.211 -10.317 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.196 -1.955 -12.977 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.314 -4.903 -10.571 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.619 -1.641 -13.227 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.639 -2.329 -12.664 1.00 0.00 H new ATOM 163 N GLU A 14 -1.925 -4.733 -13.096 1.00 0.00 N ATOM 164 CA GLU A 14 -0.495 -4.939 -12.898 1.00 0.00 C ATOM 165 C GLU A 14 0.292 -3.688 -13.279 1.00 0.00 C ATOM 166 O GLU A 14 -0.044 -2.998 -14.242 1.00 0.00 O ATOM 167 CB GLU A 14 -0.010 -6.131 -13.725 1.00 0.00 C ATOM 168 CG GLU A 14 -0.671 -7.446 -13.343 1.00 0.00 C ATOM 169 CD GLU A 14 -1.970 -7.683 -14.086 1.00 0.00 C ATOM 170 OE1 GLU A 14 -2.542 -6.703 -14.608 1.00 0.00 O ATOM 171 OE2 GLU A 14 -2.416 -8.848 -14.146 1.00 0.00 O ATOM 0 H GLU A 14 -2.174 -4.346 -14.006 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.326 -5.146 -11.841 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.199 -5.932 -14.780 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.069 -6.229 -13.608 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.016 -8.267 -13.549 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.864 -7.453 -12.270 1.00 0.00 H new ATOM 178 N CYS A 15 1.341 -3.402 -12.516 1.00 0.00 N ATOM 179 CA CYS A 15 2.177 -2.235 -12.770 1.00 0.00 C ATOM 180 C CYS A 15 3.150 -2.502 -13.915 1.00 0.00 C ATOM 181 O CYS A 15 3.517 -3.648 -14.176 1.00 0.00 O ATOM 182 CB CYS A 15 2.951 -1.850 -11.508 1.00 0.00 C ATOM 183 SG CYS A 15 4.262 -0.617 -11.786 1.00 0.00 S ATOM 0 H CYS A 15 1.633 -3.963 -11.716 1.00 0.00 H new ATOM 0 HA CYS A 15 1.526 -1.408 -13.054 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.250 -1.459 -10.770 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.397 -2.748 -11.080 1.00 0.00 H new ATOM 188 N ILE A 16 3.564 -1.437 -14.593 1.00 0.00 N ATOM 189 CA ILE A 16 4.495 -1.556 -15.708 1.00 0.00 C ATOM 190 C ILE A 16 5.843 -0.927 -15.369 1.00 0.00 C ATOM 191 O ILE A 16 6.892 -1.434 -15.765 1.00 0.00 O ATOM 192 CB ILE A 16 3.938 -0.892 -16.981 1.00 0.00 C ATOM 193 CG1 ILE A 16 4.783 -1.278 -18.196 1.00 0.00 C ATOM 194 CG2 ILE A 16 3.897 0.619 -16.815 1.00 0.00 C ATOM 195 CD1 ILE A 16 4.149 -0.904 -19.517 1.00 0.00 C ATOM 0 H ILE A 16 3.269 -0.482 -14.390 1.00 0.00 H new ATOM 0 HA ILE A 16 4.630 -2.622 -15.893 1.00 0.00 H new ATOM 0 HB ILE A 16 2.920 -1.248 -17.143 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.757 -0.794 -18.120 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.960 -2.353 -18.179 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.501 1.074 -17.723 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.256 0.875 -15.971 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.905 0.992 -16.632 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.804 -1.208 -20.334 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.188 -1.409 -19.615 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.998 0.175 -19.555 1.00 0.00 H new ATOM 207 N GLU A 17 5.805 0.178 -14.632 1.00 0.00 N ATOM 208 CA GLU A 17 7.023 0.876 -14.238 1.00 0.00 C ATOM 209 C GLU A 17 8.063 -0.105 -13.704 1.00 0.00 C ATOM 210 O GLU A 17 9.234 -0.053 -14.081 1.00 0.00 O ATOM 211 CB GLU A 17 6.712 1.934 -13.178 1.00 0.00 C ATOM 212 CG GLU A 17 6.114 3.209 -13.748 1.00 0.00 C ATOM 213 CD GLU A 17 4.656 3.050 -14.130 1.00 0.00 C ATOM 214 OE1 GLU A 17 3.880 2.528 -13.302 1.00 0.00 O ATOM 215 OE2 GLU A 17 4.290 3.446 -15.256 1.00 0.00 O ATOM 0 H GLU A 17 4.944 0.609 -14.296 1.00 0.00 H new ATOM 0 HA GLU A 17 7.431 1.367 -15.121 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.020 1.513 -12.448 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.629 2.180 -12.643 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.208 4.009 -13.014 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.685 3.513 -14.626 1.00 0.00 H new ATOM 222 N CYS A 18 7.626 -0.999 -12.822 1.00 0.00 N ATOM 223 CA CYS A 18 8.517 -1.991 -12.234 1.00 0.00 C ATOM 224 C CYS A 18 7.996 -3.404 -12.480 1.00 0.00 C ATOM 225 O CYS A 18 8.768 -4.326 -12.740 1.00 0.00 O ATOM 226 CB CYS A 18 8.667 -1.746 -10.731 1.00 0.00 C ATOM 227 SG CYS A 18 7.170 -2.119 -9.764 1.00 0.00 S ATOM 0 H CYS A 18 6.660 -1.056 -12.499 1.00 0.00 H new ATOM 0 HA CYS A 18 9.493 -1.894 -12.710 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.490 -2.354 -10.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.941 -0.703 -10.569 1.00 0.00 H new ATOM 232 N GLY A 19 6.679 -3.566 -12.395 1.00 0.00 N ATOM 233 CA GLY A 19 6.076 -4.868 -12.611 1.00 0.00 C ATOM 234 C GLY A 19 5.534 -5.476 -11.332 1.00 0.00 C ATOM 235 O GLY A 19 6.263 -6.139 -10.593 1.00 0.00 O ATOM 0 H GLY A 19 6.019 -2.819 -12.180 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.268 -4.775 -13.336 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.817 -5.541 -13.044 1.00 0.00 H new ATOM 239 N LYS A 20 4.252 -5.249 -11.067 1.00 0.00 N ATOM 240 CA LYS A 20 3.612 -5.778 -9.869 1.00 0.00 C ATOM 241 C LYS A 20 2.175 -6.196 -10.159 1.00 0.00 C ATOM 242 O LYS A 20 1.725 -6.152 -11.303 1.00 0.00 O ATOM 243 CB LYS A 20 3.635 -4.733 -8.750 1.00 0.00 C ATOM 244 CG LYS A 20 4.999 -4.562 -8.105 1.00 0.00 C ATOM 245 CD LYS A 20 5.193 -5.526 -6.946 1.00 0.00 C ATOM 246 CE LYS A 20 4.400 -5.092 -5.723 1.00 0.00 C ATOM 247 NZ LYS A 20 5.059 -5.517 -4.456 1.00 0.00 N ATOM 0 H LYS A 20 3.635 -4.701 -11.667 1.00 0.00 H new ATOM 0 HA LYS A 20 4.169 -6.658 -9.548 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.310 -3.774 -9.153 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.913 -5.017 -7.984 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.778 -4.726 -8.850 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.108 -3.537 -7.749 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.882 -6.526 -7.247 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.252 -5.584 -6.693 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.288 -4.008 -5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.397 -5.516 -5.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.488 -5.203 -3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.143 -6.553 -4.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.006 -5.092 -4.398 1.00 0.00 H new ATOM 261 N ALA A 21 1.459 -6.600 -9.115 1.00 0.00 N ATOM 262 CA ALA A 21 0.071 -7.023 -9.258 1.00 0.00 C ATOM 263 C ALA A 21 -0.765 -6.576 -8.063 1.00 0.00 C ATOM 264 O ALA A 21 -0.369 -6.760 -6.912 1.00 0.00 O ATOM 265 CB ALA A 21 -0.006 -8.534 -9.423 1.00 0.00 C ATOM 0 H ALA A 21 1.817 -6.643 -8.161 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.337 -6.550 -10.151 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.048 -8.836 -9.529 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.550 -8.832 -10.312 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.425 -9.018 -8.547 1.00 0.00 H new ATOM 271 N PHE A 22 -1.923 -5.988 -8.344 1.00 0.00 N ATOM 272 CA PHE A 22 -2.814 -5.513 -7.292 1.00 0.00 C ATOM 273 C PHE A 22 -4.251 -5.956 -7.555 1.00 0.00 C ATOM 274 O PHE A 22 -4.645 -6.176 -8.701 1.00 0.00 O ATOM 275 CB PHE A 22 -2.749 -3.988 -7.189 1.00 0.00 C ATOM 276 CG PHE A 22 -1.362 -3.462 -6.952 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.489 -3.271 -8.011 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.932 -3.157 -5.671 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.787 -2.788 -7.796 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.344 -2.673 -5.449 1.00 0.00 C ATOM 281 CZ PHE A 22 1.204 -2.487 -6.514 1.00 0.00 C ATOM 0 H PHE A 22 -2.266 -5.829 -9.291 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.485 -5.948 -6.348 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.142 -3.553 -8.108 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.398 -3.659 -6.377 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.810 -3.502 -9.016 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.602 -3.299 -4.836 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.458 -2.646 -8.630 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.668 -2.441 -4.445 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.201 -2.107 -6.345 1.00 0.00 H new ATOM 291 N LYS A 23 -5.029 -6.084 -6.486 1.00 0.00 N ATOM 292 CA LYS A 23 -6.422 -6.499 -6.599 1.00 0.00 C ATOM 293 C LYS A 23 -7.212 -5.524 -7.466 1.00 0.00 C ATOM 294 O LYS A 23 -7.838 -5.918 -8.450 1.00 0.00 O ATOM 295 CB LYS A 23 -7.061 -6.597 -5.211 1.00 0.00 C ATOM 296 CG LYS A 23 -8.511 -7.048 -5.240 1.00 0.00 C ATOM 297 CD LYS A 23 -8.623 -8.563 -5.263 1.00 0.00 C ATOM 298 CE LYS A 23 -10.060 -9.018 -5.062 1.00 0.00 C ATOM 299 NZ LYS A 23 -10.405 -9.146 -3.619 1.00 0.00 N ATOM 0 H LYS A 23 -4.718 -5.906 -5.531 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.445 -7.480 -7.073 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.484 -7.294 -4.603 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.001 -5.624 -4.723 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.032 -6.657 -4.366 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.005 -6.632 -6.118 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.250 -8.942 -6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.993 -8.988 -4.481 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.736 -8.306 -5.535 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.210 -9.977 -5.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.393 -9.458 -3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.777 -9.844 -3.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.287 -8.225 -3.151 1.00 0.00 H new ATOM 313 N THR A 24 -7.178 -4.248 -7.095 1.00 0.00 N ATOM 314 CA THR A 24 -7.890 -3.216 -7.839 1.00 0.00 C ATOM 315 C THR A 24 -7.015 -1.986 -8.048 1.00 0.00 C ATOM 316 O THR A 24 -5.973 -1.836 -7.408 1.00 0.00 O ATOM 317 CB THR A 24 -9.184 -2.796 -7.118 1.00 0.00 C ATOM 318 OG1 THR A 24 -8.876 -2.285 -5.816 1.00 0.00 O ATOM 319 CG2 THR A 24 -10.140 -3.972 -6.992 1.00 0.00 C ATOM 0 H THR A 24 -6.665 -3.904 -6.283 1.00 0.00 H new ATOM 0 HA THR A 24 -8.146 -3.644 -8.808 1.00 0.00 H new ATOM 0 HB THR A 24 -9.666 -2.018 -7.709 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.704 -2.019 -5.365 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.047 -3.651 -6.479 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.396 -4.341 -7.985 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.663 -4.769 -6.421 1.00 0.00 H new ATOM 327 N LYS A 25 -7.444 -1.105 -8.946 1.00 0.00 N ATOM 328 CA LYS A 25 -6.701 0.115 -9.238 1.00 0.00 C ATOM 329 C LYS A 25 -6.380 0.876 -7.956 1.00 0.00 C ATOM 330 O LYS A 25 -5.234 1.261 -7.722 1.00 0.00 O ATOM 331 CB LYS A 25 -7.502 1.009 -10.187 1.00 0.00 C ATOM 332 CG LYS A 25 -7.235 0.728 -11.656 1.00 0.00 C ATOM 333 CD LYS A 25 -7.842 1.799 -12.547 1.00 0.00 C ATOM 334 CE LYS A 25 -6.864 2.937 -12.797 1.00 0.00 C ATOM 335 NZ LYS A 25 -7.565 4.234 -13.007 1.00 0.00 N ATOM 0 H LYS A 25 -8.303 -1.214 -9.484 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.763 -0.166 -9.718 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.565 0.876 -9.987 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.266 2.052 -9.976 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.160 0.676 -11.828 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.648 -0.245 -11.922 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.138 1.357 -13.498 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.747 2.191 -12.082 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.184 3.025 -11.949 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.255 2.707 -13.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.864 4.984 -13.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.195 4.159 -13.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.126 4.466 -12.163 1.00 0.00 H new ATOM 349 N SER A 26 -7.398 1.089 -7.128 1.00 0.00 N ATOM 350 CA SER A 26 -7.223 1.806 -5.870 1.00 0.00 C ATOM 351 C SER A 26 -5.905 1.424 -5.205 1.00 0.00 C ATOM 352 O SER A 26 -5.331 2.204 -4.445 1.00 0.00 O ATOM 353 CB SER A 26 -8.389 1.511 -4.925 1.00 0.00 C ATOM 354 OG SER A 26 -8.503 2.512 -3.928 1.00 0.00 O ATOM 0 H SER A 26 -8.352 0.775 -7.306 1.00 0.00 H new ATOM 0 HA SER A 26 -7.202 2.874 -6.089 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.317 1.453 -5.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.243 0.539 -4.454 1.00 0.00 H new ATOM 0 HG SER A 26 -9.256 2.301 -3.338 1.00 0.00 H new ATOM 360 N SER A 27 -5.430 0.217 -5.497 1.00 0.00 N ATOM 361 CA SER A 27 -4.181 -0.272 -4.924 1.00 0.00 C ATOM 362 C SER A 27 -3.006 0.025 -5.851 1.00 0.00 C ATOM 363 O SER A 27 -2.001 0.601 -5.432 1.00 0.00 O ATOM 364 CB SER A 27 -4.270 -1.777 -4.663 1.00 0.00 C ATOM 365 OG SER A 27 -5.161 -2.057 -3.597 1.00 0.00 O ATOM 0 H SER A 27 -5.891 -0.440 -6.127 1.00 0.00 H new ATOM 0 HA SER A 27 -4.016 0.245 -3.979 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.606 -2.287 -5.566 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.280 -2.168 -4.426 1.00 0.00 H new ATOM 0 HG SER A 27 -5.202 -3.025 -3.451 1.00 0.00 H new ATOM 371 N LEU A 28 -3.140 -0.371 -7.111 1.00 0.00 N ATOM 372 CA LEU A 28 -2.090 -0.147 -8.099 1.00 0.00 C ATOM 373 C LEU A 28 -1.757 1.337 -8.213 1.00 0.00 C ATOM 374 O LEU A 28 -0.594 1.732 -8.114 1.00 0.00 O ATOM 375 CB LEU A 28 -2.520 -0.691 -9.462 1.00 0.00 C ATOM 376 CG LEU A 28 -1.737 -0.174 -10.669 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.318 -0.721 -10.659 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.444 -0.547 -11.964 1.00 0.00 C ATOM 0 H LEU A 28 -3.965 -0.849 -7.473 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.196 -0.677 -7.769 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.438 -1.778 -9.439 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.574 -0.454 -9.609 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.687 0.913 -10.606 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.224 -0.342 -11.525 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.188 -0.403 -9.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.348 -1.810 -10.697 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.872 -0.171 -12.812 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.526 -1.632 -12.034 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.441 -0.106 -11.974 1.00 0.00 H new ATOM 390 N ILE A 29 -2.784 2.154 -8.420 1.00 0.00 N ATOM 391 CA ILE A 29 -2.600 3.595 -8.544 1.00 0.00 C ATOM 392 C ILE A 29 -1.686 4.129 -7.446 1.00 0.00 C ATOM 393 O ILE A 29 -0.679 4.781 -7.725 1.00 0.00 O ATOM 394 CB ILE A 29 -3.946 4.342 -8.483 1.00 0.00 C ATOM 395 CG1 ILE A 29 -4.850 3.900 -9.636 1.00 0.00 C ATOM 396 CG2 ILE A 29 -3.719 5.845 -8.527 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.270 4.409 -9.518 1.00 0.00 C ATOM 0 H ILE A 29 -3.752 1.843 -8.505 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.139 3.771 -9.516 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.440 4.097 -7.543 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.424 4.250 -10.576 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.865 2.811 -9.679 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.679 6.359 -8.483 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.107 6.146 -7.677 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.208 6.109 -9.453 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.854 4.058 -10.368 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.714 4.038 -8.594 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.266 5.499 -9.506 1.00 0.00 H new ATOM 409 N CYS A 30 -2.042 3.847 -6.198 1.00 0.00 N ATOM 410 CA CYS A 30 -1.253 4.298 -5.057 1.00 0.00 C ATOM 411 C CYS A 30 0.202 3.863 -5.196 1.00 0.00 C ATOM 412 O CYS A 30 1.100 4.466 -4.607 1.00 0.00 O ATOM 413 CB CYS A 30 -1.840 3.749 -3.756 1.00 0.00 C ATOM 414 SG CYS A 30 -0.962 4.281 -2.267 1.00 0.00 S ATOM 0 H CYS A 30 -2.872 3.308 -5.950 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.287 5.387 -5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.882 4.060 -3.681 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.834 2.660 -3.799 1.00 0.00 H new ATOM 0 HG CYS A 30 0.264 4.587 -2.572 1.00 0.00 H new ATOM 420 N HIS A 31 0.428 2.812 -5.977 1.00 0.00 N ATOM 421 CA HIS A 31 1.774 2.295 -6.193 1.00 0.00 C ATOM 422 C HIS A 31 2.416 2.945 -7.415 1.00 0.00 C ATOM 423 O HIS A 31 3.640 3.050 -7.504 1.00 0.00 O ATOM 424 CB HIS A 31 1.739 0.777 -6.369 1.00 0.00 C ATOM 425 CG HIS A 31 2.955 0.223 -7.045 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.179 0.111 -6.420 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.130 -0.253 -8.300 1.00 0.00 C ATOM 428 CE1 HIS A 31 5.055 -0.408 -7.261 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.444 -0.639 -8.409 1.00 0.00 N ATOM 0 H HIS A 31 -0.304 2.302 -6.471 1.00 0.00 H new ATOM 0 HA HIS A 31 2.374 2.538 -5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.633 0.309 -5.391 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.857 0.507 -6.949 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.377 0.386 -5.458 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.377 -0.317 -9.072 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.094 -0.609 -7.047 1.00 0.00 H new ATOM 437 N ARG A 32 1.583 3.380 -8.355 1.00 0.00 N ATOM 438 CA ARG A 32 2.070 4.018 -9.572 1.00 0.00 C ATOM 439 C ARG A 32 2.578 5.427 -9.282 1.00 0.00 C ATOM 440 O ARG A 32 3.493 5.917 -9.945 1.00 0.00 O ATOM 441 CB ARG A 32 0.960 4.071 -10.624 1.00 0.00 C ATOM 442 CG ARG A 32 0.830 2.793 -11.436 1.00 0.00 C ATOM 443 CD ARG A 32 -0.253 2.915 -12.497 1.00 0.00 C ATOM 444 NE ARG A 32 -0.293 1.750 -13.376 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.812 1.768 -14.598 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.333 2.887 -15.084 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.811 0.666 -15.338 1.00 0.00 N ATOM 0 H ARG A 32 0.568 3.302 -8.297 1.00 0.00 H new ATOM 0 HA ARG A 32 2.899 3.424 -9.957 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.011 4.275 -10.129 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.152 4.904 -11.301 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.783 2.565 -11.912 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.598 1.961 -10.772 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.222 3.037 -12.013 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.078 3.812 -13.092 1.00 0.00 H new ATOM 0 HE ARG A 32 0.100 0.874 -13.032 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.335 3.736 -14.519 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.731 2.898 -16.023 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.411 -0.196 -14.968 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.210 0.682 -16.277 1.00 0.00 H new ATOM 461 N ARG A 33 1.978 6.073 -8.287 1.00 0.00 N ATOM 462 CA ARG A 33 2.369 7.426 -7.910 1.00 0.00 C ATOM 463 C ARG A 33 3.783 7.444 -7.337 1.00 0.00 C ATOM 464 O ARG A 33 4.540 8.391 -7.555 1.00 0.00 O ATOM 465 CB ARG A 33 1.385 7.998 -6.887 1.00 0.00 C ATOM 466 CG ARG A 33 1.717 7.628 -5.451 1.00 0.00 C ATOM 467 CD ARG A 33 0.823 8.364 -4.465 1.00 0.00 C ATOM 468 NE ARG A 33 1.369 9.667 -4.099 1.00 0.00 N ATOM 469 CZ ARG A 33 0.895 10.410 -3.104 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.129 9.978 -2.381 1.00 0.00 N ATOM 471 NH2 ARG A 33 1.446 11.586 -2.832 1.00 0.00 N ATOM 0 H ARG A 33 1.220 5.681 -7.728 1.00 0.00 H new ATOM 0 HA ARG A 33 2.351 8.045 -8.807 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.368 9.084 -6.979 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.382 7.643 -7.122 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.602 6.553 -5.315 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.761 7.866 -5.245 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.167 8.496 -4.902 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.698 7.758 -3.567 1.00 0.00 H new ATOM 0 HE ARG A 33 2.158 10.027 -4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.554 9.074 -2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.492 10.549 -1.618 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.234 11.921 -3.387 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.082 12.156 -2.068 1.00 0.00 H new ATOM 485 N SER A 34 4.132 6.393 -6.604 1.00 0.00 N ATOM 486 CA SER A 34 5.454 6.289 -5.996 1.00 0.00 C ATOM 487 C SER A 34 6.549 6.437 -7.048 1.00 0.00 C ATOM 488 O SER A 34 7.562 7.098 -6.818 1.00 0.00 O ATOM 489 CB SER A 34 5.603 4.949 -5.273 1.00 0.00 C ATOM 490 OG SER A 34 6.651 4.997 -4.321 1.00 0.00 O ATOM 0 H SER A 34 3.518 5.600 -6.416 1.00 0.00 H new ATOM 0 HA SER A 34 5.558 7.097 -5.272 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.667 4.695 -4.776 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.803 4.161 -5.999 1.00 0.00 H new ATOM 0 HG SER A 34 6.725 4.129 -3.872 1.00 0.00 H new ATOM 496 N HIS A 35 6.338 5.817 -8.204 1.00 0.00 N ATOM 497 CA HIS A 35 7.306 5.879 -9.293 1.00 0.00 C ATOM 498 C HIS A 35 7.457 7.308 -9.805 1.00 0.00 C ATOM 499 O HIS A 35 8.571 7.798 -9.994 1.00 0.00 O ATOM 500 CB HIS A 35 6.879 4.957 -10.437 1.00 0.00 C ATOM 501 CG HIS A 35 6.826 3.511 -10.052 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.926 2.811 -9.602 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.797 2.632 -10.051 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.576 1.564 -9.342 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.288 1.429 -9.606 1.00 0.00 N ATOM 0 H HIS A 35 5.505 5.266 -8.411 1.00 0.00 H new ATOM 0 HA HIS A 35 8.270 5.546 -8.909 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.897 5.266 -10.794 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.573 5.078 -11.269 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.864 3.196 -9.488 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.779 2.838 -10.346 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.231 0.787 -8.976 1.00 0.00 H new ATOM 513 N THR A 36 6.328 7.973 -10.030 1.00 0.00 N ATOM 514 CA THR A 36 6.334 9.345 -10.522 1.00 0.00 C ATOM 515 C THR A 36 7.005 10.283 -9.526 1.00 0.00 C ATOM 516 O THR A 36 6.433 10.616 -8.489 1.00 0.00 O ATOM 517 CB THR A 36 4.905 9.848 -10.801 1.00 0.00 C ATOM 518 OG1 THR A 36 4.278 9.020 -11.787 1.00 0.00 O ATOM 519 CG2 THR A 36 4.924 11.292 -11.282 1.00 0.00 C ATOM 0 H THR A 36 5.398 7.583 -9.879 1.00 0.00 H new ATOM 0 HA THR A 36 6.899 9.344 -11.454 1.00 0.00 H new ATOM 0 HB THR A 36 4.338 9.798 -9.871 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.369 9.345 -11.957 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.904 11.625 -11.473 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.376 11.924 -10.517 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.506 11.362 -12.201 1.00 0.00 H new ATOM 527 N GLY A 37 8.223 10.709 -9.848 1.00 0.00 N ATOM 528 CA GLY A 37 8.952 11.606 -8.971 1.00 0.00 C ATOM 529 C GLY A 37 10.455 11.449 -9.100 1.00 0.00 C ATOM 530 O GLY A 37 11.079 12.081 -9.951 1.00 0.00 O ATOM 0 H GLY A 37 8.718 10.448 -10.701 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.676 12.636 -9.199 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.658 11.419 -7.938 1.00 0.00 H new ATOM 534 N GLU A 38 11.035 10.606 -8.252 1.00 0.00 N ATOM 535 CA GLU A 38 12.474 10.372 -8.274 1.00 0.00 C ATOM 536 C GLU A 38 12.851 9.405 -9.393 1.00 0.00 C ATOM 537 O GLU A 38 12.251 8.339 -9.536 1.00 0.00 O ATOM 538 CB GLU A 38 12.944 9.818 -6.928 1.00 0.00 C ATOM 539 CG GLU A 38 14.397 10.134 -6.613 1.00 0.00 C ATOM 540 CD GLU A 38 14.899 9.404 -5.383 1.00 0.00 C ATOM 541 OE1 GLU A 38 14.631 8.190 -5.263 1.00 0.00 O ATOM 542 OE2 GLU A 38 15.560 10.046 -4.540 1.00 0.00 O ATOM 0 H GLU A 38 10.531 10.074 -7.542 1.00 0.00 H new ATOM 0 HA GLU A 38 12.968 11.326 -8.459 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.313 10.224 -6.137 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.807 8.737 -6.922 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.017 9.866 -7.468 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.507 11.208 -6.464 1.00 0.00 H new ATOM 549 N LYS A 39 13.847 9.785 -10.186 1.00 0.00 N ATOM 550 CA LYS A 39 14.306 8.953 -11.292 1.00 0.00 C ATOM 551 C LYS A 39 15.819 9.048 -11.453 1.00 0.00 C ATOM 552 O LYS A 39 16.403 10.132 -11.433 1.00 0.00 O ATOM 553 CB LYS A 39 13.617 9.373 -12.592 1.00 0.00 C ATOM 554 CG LYS A 39 13.394 8.225 -13.561 1.00 0.00 C ATOM 555 CD LYS A 39 14.553 8.084 -14.534 1.00 0.00 C ATOM 556 CE LYS A 39 14.092 7.524 -15.871 1.00 0.00 C ATOM 557 NZ LYS A 39 15.241 7.117 -16.727 1.00 0.00 N ATOM 0 H LYS A 39 14.352 10.665 -10.083 1.00 0.00 H new ATOM 0 HA LYS A 39 14.047 7.918 -11.068 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.656 9.828 -12.353 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.219 10.139 -13.081 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.270 7.296 -13.004 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.470 8.390 -14.115 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.021 9.056 -14.687 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.312 7.429 -14.106 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.443 6.665 -15.701 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.497 8.274 -16.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.886 6.741 -17.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.847 7.942 -16.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.794 6.383 -16.240 1.00 0.00 H new ATOM 571 N PRO A 40 16.472 7.887 -11.618 1.00 0.00 N ATOM 572 CA PRO A 40 17.926 7.814 -11.787 1.00 0.00 C ATOM 573 C PRO A 40 18.382 8.373 -13.130 1.00 0.00 C ATOM 574 O PRO A 40 19.564 8.318 -13.467 1.00 0.00 O ATOM 575 CB PRO A 40 18.217 6.313 -11.707 1.00 0.00 C ATOM 576 CG PRO A 40 16.947 5.658 -12.126 1.00 0.00 C ATOM 577 CD PRO A 40 15.840 6.558 -11.651 1.00 0.00 C ATOM 0 HA PRO A 40 18.454 8.405 -11.039 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.041 6.034 -12.363 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.500 6.018 -10.697 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.911 5.533 -13.208 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.857 4.664 -11.687 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.986 6.536 -12.328 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.475 6.262 -10.667 1.00 0.00 H new ATOM 585 N SER A 41 17.436 8.913 -13.893 1.00 0.00 N ATOM 586 CA SER A 41 17.741 9.480 -15.202 1.00 0.00 C ATOM 587 C SER A 41 19.128 10.115 -15.209 1.00 0.00 C ATOM 588 O SER A 41 19.339 11.178 -14.627 1.00 0.00 O ATOM 589 CB SER A 41 16.688 10.521 -15.588 1.00 0.00 C ATOM 590 OG SER A 41 16.118 11.120 -14.437 1.00 0.00 O ATOM 0 H SER A 41 16.453 8.970 -13.627 1.00 0.00 H new ATOM 0 HA SER A 41 17.727 8.672 -15.933 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.143 11.289 -16.214 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.905 10.049 -16.182 1.00 0.00 H new ATOM 0 HG SER A 41 15.449 11.782 -14.710 1.00 0.00 H new ATOM 596 N GLY A 42 20.072 9.455 -15.873 1.00 0.00 N ATOM 597 CA GLY A 42 21.427 9.969 -15.944 1.00 0.00 C ATOM 598 C GLY A 42 21.768 10.516 -17.316 1.00 0.00 C ATOM 599 O GLY A 42 22.363 9.834 -18.150 1.00 0.00 O ATOM 0 H GLY A 42 19.922 8.573 -16.363 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.553 10.756 -15.201 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.128 9.174 -15.689 1.00 0.00 H new ATOM 603 N PRO A 43 21.384 11.777 -17.567 1.00 0.00 N ATOM 604 CA PRO A 43 21.642 12.443 -18.847 1.00 0.00 C ATOM 605 C PRO A 43 23.121 12.748 -19.054 1.00 0.00 C ATOM 606 O PRO A 43 23.927 12.620 -18.132 1.00 0.00 O ATOM 607 CB PRO A 43 20.838 13.741 -18.739 1.00 0.00 C ATOM 608 CG PRO A 43 20.732 14.001 -17.276 1.00 0.00 C ATOM 609 CD PRO A 43 20.671 12.649 -16.619 1.00 0.00 C ATOM 0 HA PRO A 43 21.360 11.820 -19.695 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.340 14.561 -19.251 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.853 13.636 -19.195 1.00 0.00 H new ATOM 0 HG2 PRO A 43 21.589 14.571 -16.918 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.842 14.587 -17.047 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.151 12.656 -15.640 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.642 12.322 -16.468 1.00 0.00 H new ATOM 617 N SER A 44 23.473 13.152 -20.271 1.00 0.00 N ATOM 618 CA SER A 44 24.857 13.473 -20.600 1.00 0.00 C ATOM 619 C SER A 44 25.249 14.834 -20.034 1.00 0.00 C ATOM 620 O SER A 44 24.552 15.828 -20.239 1.00 0.00 O ATOM 621 CB SER A 44 25.058 13.461 -22.117 1.00 0.00 C ATOM 622 OG SER A 44 25.218 12.138 -22.600 1.00 0.00 O ATOM 0 H SER A 44 22.819 13.265 -21.045 1.00 0.00 H new ATOM 0 HA SER A 44 25.497 12.714 -20.149 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.202 13.928 -22.604 1.00 0.00 H new ATOM 0 HB3 SER A 44 25.935 14.054 -22.375 1.00 0.00 H new ATOM 0 HG SER A 44 25.343 12.157 -23.572 1.00 0.00 H new ATOM 628 N SER A 45 26.369 14.871 -19.321 1.00 0.00 N ATOM 629 CA SER A 45 26.854 16.109 -18.721 1.00 0.00 C ATOM 630 C SER A 45 25.722 16.848 -18.013 1.00 0.00 C ATOM 631 O SER A 45 25.637 18.074 -18.067 1.00 0.00 O ATOM 632 CB SER A 45 27.475 17.009 -19.790 1.00 0.00 C ATOM 633 OG SER A 45 28.273 18.022 -19.203 1.00 0.00 O ATOM 0 H SER A 45 26.959 14.058 -19.144 1.00 0.00 H new ATOM 0 HA SER A 45 27.616 15.854 -17.984 1.00 0.00 H new ATOM 0 HB2 SER A 45 28.083 16.409 -20.467 1.00 0.00 H new ATOM 0 HB3 SER A 45 26.687 17.464 -20.389 1.00 0.00 H new ATOM 0 HG SER A 45 27.730 18.544 -18.576 1.00 0.00 H new ATOM 639 N GLY A 46 24.854 16.091 -17.348 1.00 0.00 N ATOM 640 CA GLY A 46 23.739 16.691 -16.638 1.00 0.00 C ATOM 641 C GLY A 46 24.175 17.808 -15.711 1.00 0.00 C ATOM 642 O GLY A 46 23.454 18.115 -14.763 1.00 0.00 O ATOM 0 H GLY A 46 24.903 15.074 -17.288 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.021 17.081 -17.359 1.00 0.00 H new ATOM 0 HA3 GLY A 46 23.225 15.923 -16.060 1.00 0.00 H new TER 646 GLY A 46 HETATM 647 ZN ZN A 201 5.693 -0.452 -10.032 1.00 0.00 ZN